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 3l2y_1_H DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.991 176.000 -0.015 0.000 1.003 1 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 2 T N 0.732 115.288 114.554 0.003 0.000 2.859 2 T HA 0.390 4.740 4.350 0.000 0.000 0.281 2 T C -0.621 174.042 174.700 -0.062 0.000 1.005 2 T CA -0.659 61.440 62.100 -0.002 0.000 1.025 2 T CB 1.095 70.018 68.868 0.092 0.000 0.977 2 T HN 0.342 nan 8.240 nan 0.000 0.458 3 D N 3.066 123.420 120.400 -0.077 0.000 2.393 3 D HA 0.126 4.766 4.640 0.000 0.000 0.232 3 D C 0.612 176.797 176.300 -0.191 0.000 1.192 3 D CA -0.464 53.469 54.000 -0.113 0.000 0.882 3 D CB 0.591 41.354 40.800 -0.062 0.000 1.038 3 D HN 0.245 nan 8.370 nan 0.000 0.499 4 M N 1.526 120.883 119.600 -0.405 0.000 2.563 4 M HA 0.049 4.530 4.480 0.000 0.000 0.231 4 M C 0.539 176.705 176.300 -0.222 0.000 1.136 4 M CA -0.038 54.895 55.300 -0.612 0.000 1.026 4 M CB -0.964 30.633 32.600 -1.672 0.000 1.597 4 M HN 0.139 nan 8.290 nan 0.000 0.495 5 S N 1.725 117.405 115.700 -0.034 0.000 2.626 5 S HA -0.024 4.447 4.470 0.000 0.000 0.303 5 S C 1.255 175.936 174.600 0.135 0.000 1.256 5 S CA 0.523 58.814 58.200 0.152 0.000 1.069 5 S CB 0.137 63.380 63.200 0.073 0.000 0.807 5 S HN 0.521 nan 8.310 nan 0.000 0.500 6 R N 1.054 121.676 120.500 0.204 0.000 3.892 6 R HA -0.152 4.188 4.340 0.000 0.000 0.441 6 R C -0.965 175.355 176.300 0.033 0.000 1.052 6 R CA 1.685 57.836 56.100 0.085 0.000 1.190 6 R CB -2.020 28.296 30.300 0.028 0.000 1.808 6 R HN 0.703 nan 8.270 nan 0.000 0.538 7 K N -0.743 119.730 120.400 0.122 0.000 2.350 7 K HA 0.873 5.193 4.320 0.000 0.000 0.241 7 K C -0.861 175.824 176.600 0.143 0.000 0.994 7 K CA -0.484 55.821 56.287 0.030 0.000 0.839 7 K CB 2.133 34.596 32.500 -0.062 0.000 1.244 7 K HN 0.170 nan 8.250 nan 0.000 0.443 8 A N 1.027 123.844 122.820 -0.006 0.000 2.556 8 A HA 0.710 5.030 4.320 0.000 0.000 0.294 8 A C -1.629 175.943 177.584 -0.021 0.000 1.091 8 A CA -0.703 51.381 52.037 0.078 0.000 0.704 8 A CB 0.613 19.611 19.000 -0.002 0.000 1.300 8 A HN 0.477 nan 8.150 nan 0.000 0.406 9 F N 0.624 120.731 119.950 0.262 0.000 2.396 9 F HA 0.520 5.047 4.527 0.000 0.000 0.343 9 F C 0.311 176.105 175.800 -0.010 0.000 1.104 9 F CA -0.442 57.584 58.000 0.042 0.000 1.161 9 F CB 1.758 40.783 39.000 0.042 0.000 1.146 9 F HN 0.220 nan 8.300 nan 0.000 0.522 10 V N 4.491 124.416 119.914 0.019 0.000 2.448 10 V HA 0.354 4.474 4.120 0.000 0.000 0.295 10 V C -0.756 175.229 176.094 -0.183 0.000 1.025 10 V CA -0.887 61.440 62.300 0.046 0.000 0.859 10 V CB 1.303 33.206 31.823 0.133 0.000 0.988 10 V HN 0.470 nan 8.190 nan 0.000 0.431 11 F N 5.704 125.758 119.950 0.174 0.000 2.310 11 F HA 0.408 4.935 4.527 0.000 0.000 0.365 11 F C -1.686 174.176 175.800 0.103 0.000 1.080 11 F CA -2.048 56.022 58.000 0.117 0.000 1.187 11 F CB 1.330 40.370 39.000 0.067 0.000 1.465 11 F HN 0.375 nan 8.300 nan 0.000 0.496 12 P HA -0.110 nan 4.420 nan 0.000 0.218 12 P C -0.476 176.896 177.300 0.119 0.000 1.149 12 P CA 1.307 64.503 63.100 0.159 0.000 0.817 12 P CB 0.192 31.991 31.700 0.167 0.000 0.785 13 K N -1.176 119.306 120.400 0.137 0.000 2.482 13 K HA 0.406 4.727 4.320 0.000 0.000 0.257 13 K C -0.702 175.954 176.600 0.092 0.000 0.969 13 K CA -1.090 55.253 56.287 0.093 0.000 0.842 13 K CB 1.611 34.157 32.500 0.076 0.000 1.359 13 K HN -0.268 nan 8.250 nan 0.000 0.441 14 E N 1.412 121.649 120.200 0.061 0.000 2.465 14 E HA 0.031 4.381 4.350 0.000 0.000 0.260 14 E C -0.832 175.807 176.600 0.065 0.000 0.980 14 E CA 0.348 56.779 56.400 0.053 0.000 0.927 14 E CB 0.482 30.207 29.700 0.041 0.000 0.934 14 E HN 0.677 nan 8.360 nan 0.000 0.459 15 S N 2.624 118.363 115.700 0.065 0.000 2.672 15 S HA 0.237 4.707 4.470 0.000 0.000 0.271 15 S C -0.386 174.259 174.600 0.075 0.000 1.171 15 S CA -0.704 57.541 58.200 0.075 0.000 0.817 15 S CB 1.518 64.773 63.200 0.091 0.000 1.150 15 S HN 0.520 nan 8.310 nan 0.000 0.478 16 D N -0.970 119.490 120.400 0.101 0.000 2.474 16 D HA 0.329 4.969 4.640 0.000 0.000 0.213 16 D C 0.854 177.283 176.300 0.214 0.000 1.120 16 D CA 0.614 54.699 54.000 0.141 0.000 0.836 16 D CB 0.726 41.602 40.800 0.126 0.000 1.019 16 D HN 0.590 nan 8.370 nan 0.000 0.507 17 T N -1.713 112.948 114.554 0.179 0.000 2.993 17 T HA 0.211 4.561 4.350 0.000 0.000 0.260 17 T C 0.326 175.164 174.700 0.230 0.000 0.939 17 T CA -0.224 62.020 62.100 0.239 0.000 0.886 17 T CB 0.750 69.711 68.868 0.156 0.000 1.209 17 T HN -0.165 nan 8.240 nan 0.000 0.518 18 S N 2.641 118.435 115.700 0.157 0.000 2.457 18 S HA 0.702 5.173 4.470 0.000 0.000 0.289 18 S C -0.931 173.806 174.600 0.227 0.000 1.163 18 S CA -0.755 57.527 58.200 0.137 0.000 1.078 18 S CB 0.304 63.604 63.200 0.166 0.000 0.987 18 S HN 0.570 nan 8.310 nan 0.000 0.482 19 Y N -0.572 119.747 120.300 0.031 0.000 2.741 19 Y HA 0.714 5.264 4.550 0.000 0.000 0.339 19 Y C -1.842 174.051 175.900 -0.012 0.000 1.226 19 Y CA -1.409 56.690 58.100 -0.002 0.000 1.072 19 Y CB 0.499 38.752 38.460 -0.345 0.000 1.331 19 Y HN 0.273 nan 8.280 nan 0.000 0.453 20 V N 1.705 121.679 119.914 0.100 0.000 2.604 20 V HA 0.616 4.736 4.120 0.000 0.000 0.305 20 V C -0.582 175.574 176.094 0.103 0.000 1.043 20 V CA -0.670 61.568 62.300 -0.104 0.000 0.888 20 V CB 1.708 33.267 31.823 -0.440 0.000 0.995 20 V HN 0.813 nan 8.190 nan 0.000 0.429 21 S N 4.414 120.176 115.700 0.103 0.000 2.433 21 S HA 0.677 5.148 4.470 0.000 0.000 0.310 21 S C -0.855 173.820 174.600 0.125 0.000 1.097 21 S CA -0.496 57.783 58.200 0.132 0.000 1.103 21 S CB 0.459 63.752 63.200 0.155 0.000 0.992 21 S HN 0.439 nan 8.310 nan 0.000 0.469 22 L N 5.667 126.957 121.223 0.112 0.000 2.289 22 L HA 0.543 4.883 4.340 0.000 0.000 0.285 22 L C -0.011 176.925 176.870 0.110 0.000 1.049 22 L CA -0.130 54.811 54.840 0.168 0.000 0.804 22 L CB 1.289 43.480 42.059 0.221 0.000 1.195 22 L HN 0.523 nan 8.230 nan 0.000 0.428 23 K N 3.420 123.893 120.400 0.122 0.000 2.240 23 K HA 0.703 5.023 4.320 0.000 0.000 0.271 23 K C -0.594 176.064 176.600 0.098 0.000 1.018 23 K CA -0.358 55.978 56.287 0.083 0.000 0.874 23 K CB 1.760 34.299 32.500 0.065 0.000 1.098 23 K HN 0.588 nan 8.250 nan 0.000 0.458 24 A N 4.178 127.052 122.820 0.090 0.000 2.288 24 A HA 0.503 4.823 4.320 0.000 0.000 0.320 24 A C -1.910 175.730 177.584 0.093 0.000 1.217 24 A CA -1.362 50.741 52.037 0.110 0.000 0.840 24 A CB 0.546 19.634 19.000 0.147 0.000 1.179 24 A HN 0.378 nan 8.150 nan 0.000 0.504 25 P HA 0.086 nan 4.420 nan 0.000 0.269 25 P C -0.128 177.224 177.300 0.087 0.000 1.461 25 P CA -0.200 62.946 63.100 0.077 0.000 0.809 25 P CB -0.274 31.467 31.700 0.069 0.000 1.503 26 L N 0.247 121.533 121.223 0.104 0.000 2.456 26 L HA 0.130 4.470 4.340 0.000 0.000 0.272 26 L C 1.491 178.424 176.870 0.105 0.000 1.189 26 L CA 1.047 55.960 54.840 0.122 0.000 0.846 26 L CB 0.285 42.439 42.059 0.158 0.000 1.111 26 L HN -0.052 nan 8.230 nan 0.000 0.475 27 T N 2.526 117.143 114.554 0.105 0.000 3.238 27 T HA 0.184 4.534 4.350 0.000 0.000 0.242 27 T C 0.529 175.286 174.700 0.095 0.000 0.980 27 T CA -0.112 62.041 62.100 0.088 0.000 1.235 27 T CB 0.161 69.073 68.868 0.074 0.000 1.069 27 T HN 0.387 nan 8.240 nan 0.000 0.407 28 K N 2.945 123.408 120.400 0.105 0.000 2.448 28 K HA 0.284 4.605 4.320 0.000 0.000 0.278 28 K C -2.500 174.179 176.600 0.131 0.000 1.009 28 K CA -1.575 54.777 56.287 0.108 0.000 0.995 28 K CB 0.653 33.222 32.500 0.114 0.000 0.917 28 K HN 0.341 nan 8.250 nan 0.000 0.481 29 P HA 0.024 nan 4.420 nan 0.000 0.268 29 P C -0.514 176.897 177.300 0.185 0.000 1.208 29 P CA -0.378 62.806 63.100 0.140 0.000 0.777 29 P CB 0.398 32.157 31.700 0.098 0.000 0.875 30 L N 3.324 124.691 121.223 0.241 0.000 2.276 30 L HA 0.232 4.572 4.340 0.000 0.000 0.286 30 L C 1.386 178.510 176.870 0.424 0.000 1.061 30 L CA 0.593 55.632 54.840 0.331 0.000 0.807 30 L CB 0.431 42.718 42.059 0.380 0.000 1.177 30 L HN 0.336 nan 8.230 nan 0.000 0.429 31 K N 2.311 122.921 120.400 0.349 0.000 2.358 31 K HA 0.593 4.913 4.320 0.000 0.000 0.200 31 K C -0.274 176.385 176.600 0.098 0.000 1.030 31 K CA 0.062 56.507 56.287 0.264 0.000 1.097 31 K CB 0.861 33.438 32.500 0.130 0.000 0.862 31 K HN 0.677 nan 8.250 nan 0.000 0.534 32 A N 1.114 124.116 122.820 0.303 0.000 2.590 32 A HA 0.603 4.923 4.320 0.000 0.000 0.294 32 A C -1.722 176.125 177.584 0.439 0.000 1.046 32 A CA -0.914 51.230 52.037 0.178 0.000 0.684 32 A CB 0.751 19.768 19.000 0.028 0.000 1.279 32 A HN 0.178 nan 8.150 nan 0.000 0.415 33 F N -1.581 118.548 119.950 0.299 0.000 2.741 33 F HA 0.865 5.392 4.527 0.000 0.000 0.311 33 F C -0.799 175.068 175.800 0.112 0.000 1.149 33 F CA -0.594 57.532 58.000 0.209 0.000 0.930 33 F CB 1.198 40.332 39.000 0.224 0.000 1.312 33 F HN 0.540 nan 8.300 nan 0.000 0.450 34 T N 1.889 116.621 114.554 0.296 0.000 2.886 34 T HA 0.692 5.042 4.350 0.000 0.000 0.292 34 T C -1.513 173.377 174.700 0.318 0.000 1.012 34 T CA -0.697 61.471 62.100 0.113 0.000 0.982 34 T CB 1.963 70.660 68.868 -0.286 0.000 1.018 34 T HN 0.649 nan 8.240 nan 0.000 0.451 35 V N 2.089 122.085 119.914 0.136 0.000 2.588 35 V HA 0.562 4.682 4.120 0.000 0.000 0.304 35 V C -0.455 175.539 176.094 -0.166 0.000 1.042 35 V CA -0.692 61.583 62.300 -0.042 0.000 0.877 35 V CB 1.644 33.257 31.823 -0.350 0.000 0.996 35 V HN 1.078 nan 8.190 nan 0.000 0.425 36 c N 5.959 124.502 118.600 -0.096 0.000 2.634 36 c HA 0.985 5.555 4.570 0.000 0.000 0.313 36 c C -0.488 173.441 174.090 -0.267 0.000 1.198 36 c CA -0.710 55.475 56.329 -0.241 0.000 1.605 36 c CB 1.012 43.469 42.510 -0.089 0.000 2.196 36 c HN 0.898 nan 8.230 nan 0.000 0.486 37 L N 0.211 121.162 121.223 -0.453 0.000 2.869 37 L HA 0.618 4.958 4.340 0.000 0.000 0.265 37 L C -1.172 175.437 176.870 -0.435 0.000 1.011 37 L CA -0.550 54.099 54.840 -0.318 0.000 0.913 37 L CB 0.912 42.889 42.059 -0.137 0.000 1.490 37 L HN 0.692 nan 8.230 nan 0.000 0.410 38 H N 0.215 119.080 119.070 -0.341 0.000 2.492 38 H HA 0.876 5.432 4.556 0.000 0.000 0.345 38 H C -1.264 173.836 175.328 -0.379 0.000 1.136 38 H CA 0.109 55.784 56.048 -0.622 0.000 1.202 38 H CB 1.806 30.706 29.762 -1.438 0.000 1.524 38 H HN 0.711 nan 8.280 nan 0.000 0.506 39 F N 1.147 120.921 119.950 -0.292 0.000 2.686 39 F HA 0.522 5.049 4.527 0.000 0.000 0.311 39 F C -2.397 173.512 175.800 0.182 0.000 1.128 39 F CA -1.137 56.872 58.000 0.015 0.000 0.946 39 F CB 1.444 40.519 39.000 0.125 0.000 1.336 39 F HN 0.425 nan 8.300 nan 0.000 0.457 40 Y N 1.404 121.836 120.300 0.220 0.000 2.323 40 Y HA 0.607 5.157 4.550 0.000 0.000 0.322 40 Y C -1.315 174.673 175.900 0.147 0.000 1.133 40 Y CA -0.998 57.163 58.100 0.101 0.000 1.093 40 Y CB 1.403 40.035 38.460 0.287 0.000 1.203 40 Y HN 1.096 nan 8.280 nan 0.000 0.427 41 T N 3.960 118.578 114.554 0.107 0.000 2.894 41 T HA 0.406 4.756 4.350 0.000 0.000 0.309 41 T C -0.301 174.282 174.700 -0.195 0.000 1.208 41 T CA -0.442 61.562 62.100 -0.162 0.000 1.016 41 T CB 1.511 70.198 68.868 -0.302 0.000 1.192 41 T HN 0.697 nan 8.240 nan 0.000 0.491 42 E N 2.162 122.228 120.200 -0.224 0.000 2.465 42 E HA 0.129 4.479 4.350 0.000 0.000 0.195 42 E C 1.038 177.561 176.600 -0.128 0.000 1.028 42 E CA -0.102 56.210 56.400 -0.146 0.000 0.899 42 E CB 0.277 29.904 29.700 -0.121 0.000 1.032 42 E HN 0.313 nan 8.360 nan 0.000 0.468 43 L N 0.559 121.655 121.223 -0.212 0.000 2.376 43 L HA -0.075 4.265 4.340 0.000 0.000 0.219 43 L C 2.050 178.935 176.870 0.025 0.000 1.133 43 L CA 1.319 56.081 54.840 -0.131 0.000 0.816 43 L CB -0.543 41.357 42.059 -0.266 0.000 0.933 43 L HN 0.018 nan 8.230 nan 0.000 0.449 44 S N -0.489 115.185 115.700 -0.044 0.000 2.402 44 S HA -0.221 4.249 4.470 0.000 0.000 0.233 44 S C 2.118 176.820 174.600 0.169 0.000 1.030 44 S CA 1.502 59.667 58.200 -0.058 0.000 1.003 44 S CB -0.432 62.489 63.200 -0.466 0.000 0.813 44 S HN 0.701 nan 8.310 nan 0.000 0.477 45 S N 1.246 117.000 115.700 0.089 0.000 2.436 45 S HA -0.074 4.396 4.470 0.000 0.000 0.228 45 S C 1.894 176.562 174.600 0.114 0.000 1.014 45 S CA 1.305 59.567 58.200 0.104 0.000 0.950 45 S CB -0.650 62.584 63.200 0.057 0.000 0.784 45 S HN 0.717 nan 8.310 nan 0.000 0.504 46 T N -0.517 114.103 114.554 0.110 0.000 3.000 46 T HA 0.375 4.725 4.350 0.000 0.000 0.248 46 T C 0.520 175.294 174.700 0.124 0.000 1.034 46 T CA -0.074 62.084 62.100 0.097 0.000 1.060 46 T CB -0.030 68.875 68.868 0.063 0.000 0.983 46 T HN 0.765 nan 8.240 nan 0.000 0.482 47 R N -0.769 119.837 120.500 0.176 0.000 2.764 47 R HA 0.643 4.983 4.340 0.000 0.000 0.276 47 R C -0.353 176.123 176.300 0.294 0.000 1.021 47 R CA -0.899 55.318 56.100 0.195 0.000 0.870 47 R CB 0.249 30.639 30.300 0.150 0.000 1.293 47 R HN 0.086 nan 8.270 nan 0.000 0.469 48 G N -0.345 108.595 108.800 0.232 0.000 2.504 48 G HA2 0.583 4.543 3.960 0.000 0.000 0.288 48 G HA3 0.583 4.543 3.960 0.000 0.000 0.288 48 G C -1.285 173.638 174.900 0.037 0.000 1.182 48 G CA -0.502 44.671 45.100 0.123 0.000 0.894 48 G HN 0.685 nan 8.290 nan 0.000 0.521 49 Y N -1.899 118.063 120.300 -0.563 0.000 2.624 49 Y HA 0.679 5.229 4.550 0.000 0.000 0.334 49 Y C -0.324 175.040 175.900 -0.893 0.000 1.155 49 Y CA -1.469 56.319 58.100 -0.520 0.000 1.046 49 Y CB 1.109 39.424 38.460 -0.242 0.000 1.316 49 Y HN 0.619 nan 8.280 nan 0.000 0.457 50 S N 1.598 117.194 115.700 -0.174 0.000 2.499 50 S HA 0.494 4.964 4.470 0.000 0.000 0.279 50 S C 0.156 174.771 174.600 0.025 0.000 1.219 50 S CA -0.517 57.699 58.200 0.027 0.000 1.062 50 S CB 0.237 63.568 63.200 0.219 0.000 0.978 50 S HN 0.741 nan 8.310 nan 0.000 0.489 51 I N 3.217 123.810 120.570 0.038 0.000 2.810 51 I HA 0.326 4.496 4.170 0.000 0.000 0.262 51 I C -0.044 176.175 176.117 0.170 0.000 1.131 51 I CA 0.335 61.634 61.300 -0.002 0.000 1.453 51 I CB 0.226 38.139 38.000 -0.144 0.000 1.161 51 I HN 0.630 nan 8.210 nan 0.000 0.444 52 F N 0.649 120.640 119.950 0.068 0.000 2.730 52 F HA 0.440 4.967 4.527 0.000 0.000 0.335 52 F C -0.553 175.320 175.800 0.121 0.000 1.212 52 F CA -0.626 57.433 58.000 0.098 0.000 1.016 52 F CB 1.509 40.578 39.000 0.116 0.000 1.290 52 F HN -0.359 nan 8.300 nan 0.000 0.495 53 S N 6.013 121.540 115.700 -0.289 0.000 2.456 53 S HA 0.472 4.942 4.470 0.000 0.000 0.316 53 S C -1.777 172.637 174.600 -0.310 0.000 1.089 53 S CA -0.286 57.804 58.200 -0.184 0.000 1.101 53 S CB 0.475 63.620 63.200 -0.092 0.000 0.995 53 S HN 0.593 nan 8.310 nan 0.000 0.468 54 Y N 4.345 124.469 120.300 -0.294 0.000 2.338 54 Y HA 0.659 5.209 4.550 0.000 0.000 0.328 54 Y C -0.382 175.442 175.900 -0.128 0.000 0.965 54 Y CA -0.561 57.393 58.100 -0.242 0.000 1.208 54 Y CB 0.906 39.282 38.460 -0.140 0.000 1.132 54 Y HN 0.789 nan 8.280 nan 0.000 0.469 55 A N 4.108 126.808 122.820 -0.200 0.000 2.356 55 A HA 0.842 5.163 4.320 0.000 0.000 0.323 55 A C -0.596 176.994 177.584 0.010 0.000 1.119 55 A CA -0.594 51.402 52.037 -0.068 0.000 0.790 55 A CB 1.393 20.328 19.000 -0.108 0.000 1.273 55 A HN 0.638 nan 8.150 nan 0.000 0.452 56 T N 0.789 115.459 114.554 0.192 0.000 2.942 56 T HA 0.305 4.655 4.350 0.000 0.000 0.289 56 T C 1.057 175.937 174.700 0.299 0.000 1.044 56 T CA -0.737 61.533 62.100 0.283 0.000 1.023 56 T CB 1.324 70.294 68.868 0.170 0.000 1.123 56 T HN 0.608 nan 8.240 nan 0.000 0.512 57 K N 1.116 121.519 120.400 0.005 0.000 2.211 57 K HA -0.074 4.246 4.320 0.000 0.000 0.204 57 K C 1.858 178.440 176.600 -0.030 0.000 1.047 57 K CA 1.312 57.497 56.287 -0.170 0.000 0.935 57 K CB 0.041 32.316 32.500 -0.376 0.000 0.728 57 K HN 0.413 nan 8.250 nan 0.000 0.452 58 R N 0.176 120.680 120.500 0.007 0.000 2.189 58 R HA 0.023 4.363 4.340 0.000 0.000 0.203 58 R C 0.614 176.941 176.300 0.045 0.000 1.012 58 R CA 0.291 56.403 56.100 0.020 0.000 1.015 58 R CB 0.278 30.594 30.300 0.026 0.000 0.938 58 R HN 0.009 nan 8.270 nan 0.000 0.472 59 Q N 0.781 120.625 119.800 0.073 0.000 2.269 59 Q HA 0.038 4.378 4.340 0.000 0.000 0.263 59 Q C -0.504 175.534 176.000 0.062 0.000 0.983 59 Q CA -0.417 55.424 55.803 0.062 0.000 0.777 59 Q CB 1.513 30.300 28.738 0.083 0.000 1.273 59 Q HN 0.093 nan 8.270 nan 0.000 0.440 60 D N 2.297 122.713 120.400 0.026 0.000 2.224 60 D HA -0.090 4.550 4.640 0.000 0.000 0.205 60 D C -0.397 175.900 176.300 -0.004 0.000 0.965 60 D CA 0.647 54.653 54.000 0.010 0.000 0.852 60 D CB 0.249 41.040 40.800 -0.015 0.000 0.947 60 D HN 0.387 nan 8.370 nan 0.000 0.494 61 N N 0.608 119.297 118.700 -0.020 0.000 2.806 61 N HA 0.084 4.825 4.740 0.000 0.000 0.315 61 N C 0.593 176.071 175.510 -0.053 0.000 1.738 61 N CA -0.198 52.825 53.050 -0.045 0.000 0.993 61 N CB 1.215 39.645 38.487 -0.096 0.000 1.324 61 N HN 0.140 nan 8.380 nan 0.000 0.493 62 E N 0.772 120.993 120.200 0.034 0.000 2.047 62 E HA 0.113 4.463 4.350 0.000 0.000 0.191 62 E C -0.212 176.323 176.600 -0.108 0.000 0.987 62 E CA 1.241 57.670 56.400 0.049 0.000 0.799 62 E CB 0.295 30.154 29.700 0.266 0.000 0.752 62 E HN 0.391 nan 8.360 nan 0.000 0.449 63 I N 0.988 121.522 120.570 -0.060 0.000 2.478 63 I HA 0.307 4.478 4.170 0.000 0.000 0.287 63 I C -1.399 174.742 176.117 0.041 0.000 1.042 63 I CA -1.070 60.124 61.300 -0.177 0.000 1.067 63 I CB 2.066 39.811 38.000 -0.424 0.000 1.233 63 I HN -0.019 nan 8.210 nan 0.000 0.431 64 L N 8.252 129.475 121.223 0.000 0.000 2.441 64 L HA 0.603 4.943 4.340 0.000 0.000 0.270 64 L C -1.161 175.882 176.870 0.287 0.000 0.973 64 L CA -0.082 54.845 54.840 0.145 0.000 0.842 64 L CB 1.495 43.581 42.059 0.045 0.000 1.239 64 L HN 0.421 nan 8.230 nan 0.000 0.406 65 I N 5.363 126.206 120.570 0.455 0.000 2.315 65 I HA 0.426 4.597 4.170 0.000 0.000 0.291 65 I C -0.942 175.439 176.117 0.440 0.000 1.006 65 I CA -0.316 61.300 61.300 0.526 0.000 1.265 65 I CB 1.117 39.409 38.000 0.487 0.000 1.387 65 I HN 0.555 nan 8.210 nan 0.000 0.475 66 F N 6.724 126.808 119.950 0.223 0.000 2.619 66 F HA 0.426 4.953 4.527 0.000 0.000 0.308 66 F C -1.591 174.225 175.800 0.028 0.000 1.097 66 F CA -0.754 57.289 58.000 0.071 0.000 0.953 66 F CB 2.245 41.258 39.000 0.022 0.000 1.287 66 F HN 0.451 nan 8.300 nan 0.000 0.446 67 W N 6.325 127.081 121.300 -0.906 0.000 2.314 67 W HA 0.532 5.193 4.660 0.000 0.000 0.310 67 W C -1.212 174.912 176.519 -0.657 0.000 1.075 67 W CA -0.709 56.147 57.345 -0.816 0.000 1.253 67 W CB 1.684 30.303 29.460 -1.402 0.000 1.238 67 W HN 0.673 nan 8.180 nan 0.000 0.440 68 S N 5.367 120.671 115.700 -0.660 0.000 2.451 68 S HA 0.302 4.772 4.470 0.000 0.000 0.301 68 S C -0.290 174.003 174.600 -0.511 0.000 1.116 68 S CA -0.787 57.248 58.200 -0.275 0.000 1.093 68 S CB 2.080 65.265 63.200 -0.025 0.000 1.017 68 S HN 0.557 nan 8.310 nan 0.000 0.482 69 K N 1.603 121.925 120.400 -0.129 0.000 2.489 69 K HA -0.048 4.273 4.320 0.000 0.000 0.278 69 K C -0.428 176.134 176.600 -0.063 0.000 1.000 69 K CA 0.669 56.968 56.287 0.019 0.000 1.012 69 K CB -0.045 32.524 32.500 0.115 0.000 0.903 69 K HN 0.782 nan 8.250 nan 0.000 0.485 70 D N 2.039 122.448 120.400 0.015 0.000 3.059 70 D HA -0.234 4.406 4.640 0.000 0.000 0.220 70 D C 0.467 176.700 176.300 -0.112 0.000 1.169 70 D CA 1.455 55.452 54.000 -0.005 0.000 0.902 70 D CB -0.911 39.898 40.800 0.014 0.000 1.116 70 D HN 0.568 nan 8.370 nan 0.000 0.417 71 I N -1.898 118.499 120.570 -0.288 0.000 3.669 71 I HA 0.435 4.606 4.170 0.000 0.000 0.255 71 I C 1.535 177.358 176.117 -0.491 0.000 1.144 71 I CA 0.539 61.646 61.300 -0.321 0.000 1.447 71 I CB 0.568 38.388 38.000 -0.299 0.000 1.622 71 I HN 0.219 nan 8.210 nan 0.000 0.435 72 G N -0.150 108.055 108.800 -0.992 0.000 2.334 72 G HA2 0.038 3.998 3.960 0.000 0.000 0.249 72 G HA3 0.038 3.998 3.960 0.000 0.000 0.249 72 G C -1.747 172.448 174.900 -1.175 0.000 1.327 72 G CA -0.844 43.479 45.100 -1.295 0.000 0.979 72 G HN -0.028 nan 8.290 nan 0.000 0.471 73 Y N 1.161 121.239 120.300 -0.370 0.000 2.359 73 Y HA 0.550 5.100 4.550 0.000 0.000 0.330 73 Y C 1.090 176.911 175.900 -0.132 0.000 1.143 73 Y CA 0.549 58.556 58.100 -0.155 0.000 1.318 73 Y CB 1.693 40.021 38.460 -0.220 0.000 1.234 73 Y HN 0.635 nan 8.280 nan 0.000 0.522 74 S N 4.594 120.394 115.700 0.166 0.000 2.473 74 S HA 0.610 5.080 4.470 0.000 0.000 0.307 74 S C -1.423 173.383 174.600 0.343 0.000 1.094 74 S CA -0.606 57.693 58.200 0.165 0.000 1.070 74 S CB 0.436 63.699 63.200 0.105 0.000 1.019 74 S HN 0.454 nan 8.310 nan 0.000 0.480 75 F N 3.496 123.533 119.950 0.146 0.000 2.467 75 F HA 0.652 5.179 4.527 0.000 0.000 0.336 75 F C -0.462 175.407 175.800 0.116 0.000 1.123 75 F CA -0.275 57.864 58.000 0.230 0.000 0.964 75 F CB 1.994 41.227 39.000 0.389 0.000 1.136 75 F HN 0.621 nan 8.300 nan 0.000 0.447 76 T N 5.781 120.090 114.554 -0.409 0.000 2.841 76 T HA 0.615 4.965 4.350 0.000 0.000 0.285 76 T C -1.147 173.182 174.700 -0.619 0.000 0.991 76 T CA -0.598 61.253 62.100 -0.415 0.000 0.966 76 T CB 1.565 70.296 68.868 -0.228 0.000 0.962 76 T HN 0.330 nan 8.240 nan 0.000 0.438 77 V N 2.155 121.719 119.914 -0.583 0.000 2.487 77 V HA 0.666 4.786 4.120 0.000 0.000 0.298 77 V C 1.030 176.760 176.094 -0.607 0.000 1.028 77 V CA -0.460 61.466 62.300 -0.623 0.000 0.860 77 V CB 1.332 32.660 31.823 -0.826 0.000 0.991 77 V HN 1.210 nan 8.190 nan 0.000 0.427 78 G N 3.506 111.976 108.800 -0.550 0.000 2.341 78 G HA2 0.037 3.997 3.960 0.000 0.000 0.292 78 G HA3 0.037 3.997 3.960 0.000 0.000 0.292 78 G C 1.244 175.921 174.900 -0.372 0.000 1.021 78 G CA 1.038 45.789 45.100 -0.583 0.000 0.905 78 G HN 2.315 nan 8.290 nan 0.000 0.508 79 G N -2.201 106.444 108.800 -0.259 0.000 2.253 79 G HA2 -0.134 3.827 3.960 0.000 0.000 0.251 79 G HA3 -0.134 3.827 3.960 0.000 0.000 0.251 79 G C 0.613 175.398 174.900 -0.192 0.000 0.998 79 G CA 0.741 45.730 45.100 -0.185 0.000 0.621 79 G HN 1.739 nan 8.290 nan 0.000 0.524 80 S N 0.794 116.351 115.700 -0.239 0.000 2.513 80 S HA 0.534 5.004 4.470 0.000 0.000 0.276 80 S C -0.061 174.429 174.600 -0.184 0.000 1.254 80 S CA -0.242 57.845 58.200 -0.188 0.000 1.053 80 S CB 1.889 64.985 63.200 -0.173 0.000 0.958 80 S HN 0.515 nan 8.310 nan 0.000 0.491 81 E N 3.100 123.217 120.200 -0.138 0.000 2.183 81 E HA 0.587 4.937 4.350 0.000 0.000 0.271 81 E C -0.848 175.698 176.600 -0.091 0.000 0.919 81 E CA -0.710 55.619 56.400 -0.118 0.000 0.781 81 E CB 0.821 30.448 29.700 -0.122 0.000 1.140 81 E HN 0.689 nan 8.360 nan 0.000 0.402 82 I N 0.396 120.931 120.570 -0.059 0.000 2.957 82 I HA 0.531 4.701 4.170 0.000 0.000 0.310 82 I C -1.403 174.610 176.117 -0.173 0.000 1.063 82 I CA -1.308 59.917 61.300 -0.126 0.000 1.033 82 I CB 1.372 39.280 38.000 -0.153 0.000 1.230 82 I HN 0.316 nan 8.210 nan 0.000 0.447 83 L N 3.011 124.049 121.223 -0.309 0.000 2.334 83 L HA 0.536 4.876 4.340 0.000 0.000 0.273 83 L C -1.084 175.462 176.870 -0.540 0.000 1.013 83 L CA -0.082 54.583 54.840 -0.291 0.000 0.816 83 L CB 1.462 43.393 42.059 -0.213 0.000 1.278 83 L HN 0.437 nan 8.230 nan 0.000 0.431 84 F N 0.837 120.667 119.950 -0.199 0.000 2.434 84 F HA 0.389 4.916 4.527 0.000 0.000 0.367 84 F C 0.494 176.213 175.800 -0.136 0.000 1.093 84 F CA -0.880 57.001 58.000 -0.199 0.000 1.085 84 F CB 0.968 39.734 39.000 -0.389 0.000 1.322 84 F HN 0.395 nan 8.300 nan 0.000 0.452 85 E N 1.509 121.710 120.200 0.002 0.000 2.442 85 E HA 0.266 4.616 4.350 0.000 0.000 0.262 85 E C -0.744 175.878 176.600 0.037 0.000 1.004 85 E CA 0.396 56.774 56.400 -0.037 0.000 0.928 85 E CB 0.720 30.397 29.700 -0.039 0.000 0.937 85 E HN 0.270 nan 8.360 nan 0.000 0.446 86 V N 5.729 125.642 119.914 -0.002 0.000 2.498 86 V HA 0.309 4.429 4.120 0.000 0.000 0.283 86 V C -2.285 173.877 176.094 0.113 0.000 1.015 86 V CA -1.489 60.883 62.300 0.119 0.000 0.867 86 V CB 1.488 33.473 31.823 0.270 0.000 1.025 86 V HN 0.630 nan 8.190 nan 0.000 0.441 87 P HA 0.475 nan 4.420 nan 0.000 0.282 87 P C -0.111 177.252 177.300 0.105 0.000 1.259 87 P CA -0.434 62.717 63.100 0.085 0.000 0.826 87 P CB 0.533 32.264 31.700 0.052 0.000 1.064 88 E N -0.813 119.445 120.200 0.097 0.000 2.246 88 E HA -0.182 4.168 4.350 0.000 0.000 0.211 88 E C -0.848 175.812 176.600 0.101 0.000 1.278 88 E CA -0.093 56.358 56.400 0.086 0.000 0.694 88 E CB -2.068 27.670 29.700 0.064 0.000 1.166 88 E HN 0.116 nan 8.360 nan 0.000 0.370 89 V N 1.274 121.264 119.914 0.127 0.000 2.763 89 V HA 0.246 4.366 4.120 0.000 0.000 0.306 89 V C 0.603 176.730 176.094 0.056 0.000 1.059 89 V CA 1.179 63.540 62.300 0.102 0.000 1.138 89 V CB 1.550 33.417 31.823 0.074 0.000 0.940 89 V HN 0.589 nan 8.190 nan 0.000 0.489 90 T N 4.402 118.981 114.554 0.041 0.000 2.925 90 T HA 0.368 4.718 4.350 0.000 0.000 0.285 90 T C -0.548 174.166 174.700 0.024 0.000 1.021 90 T CA -0.252 61.867 62.100 0.032 0.000 1.042 90 T CB 1.521 70.407 68.868 0.030 0.000 1.037 90 T HN 0.865 nan 8.240 nan 0.000 0.481 91 V N 4.324 124.264 119.914 0.044 0.000 2.313 91 V HA 0.717 4.837 4.120 0.000 0.000 0.252 91 V C -0.120 176.034 176.094 0.099 0.000 1.112 91 V CA 0.519 62.877 62.300 0.096 0.000 0.984 91 V CB -1.179 30.705 31.823 0.102 0.000 1.157 91 V HN 1.082 nan 8.190 nan 0.000 0.493 92 A N 6.771 129.610 122.820 0.032 0.000 2.601 92 A HA 0.843 5.163 4.320 0.000 0.000 0.291 92 A C -3.198 174.100 177.584 -0.478 0.000 1.075 92 A CA -1.345 50.546 52.037 -0.244 0.000 0.671 92 A CB 1.429 20.340 19.000 -0.148 0.000 1.277 92 A HN 0.545 nan 8.150 nan 0.000 0.417 93 P HA 0.314 nan 4.420 nan 0.000 0.265 93 P C -0.706 176.402 177.300 -0.321 0.000 1.187 93 P CA 0.152 62.941 63.100 -0.519 0.000 0.766 93 P CB 0.502 32.055 31.700 -0.245 0.000 0.820 94 V N 3.139 122.773 119.914 -0.468 0.000 2.680 94 V HA 0.314 4.434 4.120 0.000 0.000 0.309 94 V C -0.121 175.755 176.094 -0.363 0.000 1.052 94 V CA -0.532 61.531 62.300 -0.395 0.000 0.908 94 V CB 1.752 33.246 31.823 -0.547 0.000 1.001 94 V HN 0.620 nan 8.190 nan 0.000 0.431 95 H N 5.451 124.301 119.070 -0.366 0.000 2.466 95 H HA 0.675 5.231 4.556 0.000 0.000 0.338 95 H C -1.067 174.045 175.328 -0.359 0.000 1.091 95 H CA -0.487 55.229 56.048 -0.554 0.000 1.207 95 H CB 1.835 31.214 29.762 -0.638 0.000 1.466 95 H HN 0.758 nan 8.280 nan 0.000 0.493 96 I N 2.071 122.144 120.570 -0.829 0.000 2.689 96 I HA 0.474 4.644 4.170 0.000 0.000 0.299 96 I C -1.234 174.392 176.117 -0.817 0.000 1.059 96 I CA -0.773 60.105 61.300 -0.703 0.000 1.055 96 I CB 2.020 39.657 38.000 -0.604 0.000 1.243 96 I HN 0.393 nan 8.210 nan 0.000 0.425 97 c N 3.140 121.340 118.600 -0.667 0.000 2.498 97 c HA 0.827 5.397 4.570 0.000 0.000 0.316 97 c C 0.115 173.823 174.090 -0.637 0.000 1.209 97 c CA -0.095 55.892 56.329 -0.570 0.000 1.518 97 c CB 1.787 43.978 42.510 -0.531 0.000 2.147 97 c HN 0.894 nan 8.230 nan 0.000 0.483 98 T N 1.966 116.195 114.554 -0.541 0.000 2.952 98 T HA 0.785 5.135 4.350 0.000 0.000 0.305 98 T C -0.790 173.719 174.700 -0.318 0.000 1.064 98 T CA -0.179 61.579 62.100 -0.570 0.000 1.008 98 T CB 1.180 69.601 68.868 -0.744 0.000 1.078 98 T HN 0.981 nan 8.240 nan 0.000 0.459 99 S N 3.275 118.791 115.700 -0.307 0.000 2.588 99 S HA 0.848 5.318 4.470 0.000 0.000 0.275 99 S C -1.740 172.754 174.600 -0.176 0.000 1.130 99 S CA -0.944 57.089 58.200 -0.278 0.000 0.855 99 S CB 1.797 64.853 63.200 -0.241 0.000 1.116 99 S HN 0.933 nan 8.310 nan 0.000 0.472 100 W N 1.322 122.264 121.300 -0.596 0.000 3.256 100 W HA 0.652 5.313 4.660 0.000 0.000 0.324 100 W C -1.804 174.559 176.519 -0.261 0.000 1.196 100 W CA -0.362 56.776 57.345 -0.346 0.000 1.206 100 W CB 1.345 30.611 29.460 -0.324 0.000 1.385 100 W HN 0.955 nan 8.180 nan 0.000 0.522 101 E N 3.734 123.352 120.200 -0.970 0.000 2.218 101 E HA 0.247 4.598 4.350 0.000 0.000 0.263 101 E C 0.121 175.919 176.600 -1.337 0.000 0.879 101 E CA -0.143 55.676 56.400 -0.967 0.000 0.762 101 E CB 2.451 31.893 29.700 -0.430 0.000 1.166 101 E HN 0.463 nan 8.360 nan 0.000 0.415 102 S N 3.474 118.369 115.700 -1.342 0.000 2.356 102 S HA -0.192 4.279 4.470 0.000 0.000 0.223 102 S C 1.898 176.331 174.600 -0.278 0.000 1.032 102 S CA 1.827 59.611 58.200 -0.694 0.000 1.005 102 S CB -0.228 62.834 63.200 -0.231 0.000 0.867 102 S HN 0.646 nan 8.310 nan 0.000 0.449 103 A N 0.785 123.465 122.820 -0.232 0.000 1.958 103 A HA -0.143 4.177 4.320 0.000 0.000 0.221 103 A C 2.380 179.906 177.584 -0.097 0.000 1.178 103 A CA 2.742 54.708 52.037 -0.118 0.000 0.642 103 A CB -0.856 18.085 19.000 -0.099 0.000 0.816 103 A HN 0.896 nan 8.150 nan 0.000 0.453 104 S N -4.174 111.441 115.700 -0.142 0.000 2.554 104 S HA 0.432 4.902 4.470 0.000 0.000 0.227 104 S C 1.472 176.034 174.600 -0.063 0.000 1.050 104 S CA 1.106 59.255 58.200 -0.085 0.000 0.927 104 S CB 0.197 63.347 63.200 -0.084 0.000 0.859 104 S HN 2.025 nan 8.310 nan 0.000 0.494 105 G N 1.657 110.383 108.800 -0.122 0.000 2.162 105 G HA2 -0.239 3.722 3.960 0.000 0.000 0.260 105 G HA3 -0.239 3.722 3.960 0.000 0.000 0.260 105 G C 0.029 174.955 174.900 0.043 0.000 0.976 105 G CA 0.290 45.391 45.100 0.003 0.000 0.655 105 G HN 0.606 nan 8.290 nan 0.000 0.533 106 I N 1.337 121.882 120.570 -0.043 0.000 2.533 106 I HA 0.367 4.537 4.170 0.000 0.000 0.284 106 I C 1.036 177.198 176.117 0.075 0.000 1.109 106 I CA -0.282 61.030 61.300 0.021 0.000 1.412 106 I CB 1.127 39.116 38.000 -0.018 0.000 1.396 106 I HN 0.191 nan 8.210 nan 0.000 0.543 107 V N 3.578 123.607 119.914 0.193 0.000 2.581 107 V HA 0.594 4.714 4.120 0.000 0.000 0.303 107 V C -0.463 175.725 176.094 0.156 0.000 1.041 107 V CA -0.574 61.872 62.300 0.243 0.000 0.907 107 V CB 1.818 33.928 31.823 0.478 0.000 0.994 107 V HN 0.735 nan 8.190 nan 0.000 0.442 108 E N 3.186 123.408 120.200 0.036 0.000 2.212 108 E HA 0.581 4.932 4.350 0.000 0.000 0.268 108 E C -1.891 174.618 176.600 -0.153 0.000 0.902 108 E CA -0.480 55.916 56.400 -0.005 0.000 0.779 108 E CB 2.885 32.668 29.700 0.138 0.000 1.172 108 E HN 0.740 nan 8.360 nan 0.000 0.409 109 F N 2.361 121.977 119.950 -0.556 0.000 2.539 109 F HA 0.375 4.902 4.527 0.000 0.000 0.328 109 F C -1.652 173.782 175.800 -0.610 0.000 1.148 109 F CA -0.616 56.925 58.000 -0.766 0.000 0.940 109 F CB 0.880 38.865 39.000 -1.692 0.000 1.194 109 F HN 0.418 nan 8.300 nan 0.000 0.438 110 W N 6.210 127.101 121.300 -0.683 0.000 2.417 110 W HA 0.672 5.333 4.660 0.000 0.000 0.315 110 W C -1.319 174.902 176.519 -0.496 0.000 1.045 110 W CA -1.035 56.026 57.345 -0.474 0.000 1.221 110 W CB 1.663 30.869 29.460 -0.424 0.000 1.309 110 W HN 0.140 nan 8.180 nan 0.000 0.453 111 V N 4.588 124.409 119.914 -0.155 0.000 2.357 111 V HA 0.179 4.299 4.120 0.000 0.000 0.284 111 V C -0.127 175.862 176.094 -0.174 0.000 1.018 111 V CA -0.934 61.274 62.300 -0.153 0.000 0.841 111 V CB 1.291 33.095 31.823 -0.032 0.000 0.991 111 V HN 0.656 nan 8.190 nan 0.000 0.437 112 D N 4.553 124.816 120.400 -0.228 0.000 2.708 112 D HA -0.201 4.439 4.640 0.000 0.000 0.236 112 D C 1.315 177.003 176.300 -1.020 0.000 1.146 112 D CA 1.670 55.401 54.000 -0.448 0.000 0.662 112 D CB -0.979 39.727 40.800 -0.156 0.000 1.059 112 D HN 1.382 nan 8.370 nan 0.000 0.428 113 G N -1.078 107.185 108.800 -0.895 0.000 2.176 113 G HA2 -0.323 3.637 3.960 0.000 0.000 0.253 113 G HA3 -0.323 3.637 3.960 0.000 0.000 0.253 113 G C 0.187 175.052 174.900 -0.058 0.000 0.979 113 G CA 0.540 45.235 45.100 -0.675 0.000 0.641 113 G HN 0.332 nan 8.290 nan 0.000 0.530 114 K N 1.101 121.444 120.400 -0.096 0.000 2.244 114 K HA 0.528 4.848 4.320 0.000 0.000 0.260 114 K C -2.821 173.561 176.600 -0.363 0.000 0.951 114 K CA -2.078 54.129 56.287 -0.134 0.000 0.826 114 K CB 2.577 34.992 32.500 -0.142 0.000 1.108 114 K HN 0.095 nan 8.250 nan 0.000 0.433 115 P HA 0.242 nan 4.420 nan 0.000 0.280 115 P C -0.223 176.671 177.300 -0.677 0.000 1.244 115 P CA -0.504 61.760 63.100 -1.395 0.000 0.784 115 P CB 0.721 31.406 31.700 -1.691 0.000 0.913 116 R N 1.561 121.723 120.500 -0.564 0.000 2.583 116 R HA 0.312 4.653 4.340 0.000 0.000 0.268 116 R C 0.324 176.499 176.300 -0.209 0.000 1.101 116 R CA -1.085 54.855 56.100 -0.265 0.000 1.180 116 R CB 0.208 30.384 30.300 -0.206 0.000 1.128 116 R HN 0.295 nan 8.270 nan 0.000 0.568 117 V N 1.729 121.618 119.914 -0.041 0.000 3.178 117 V HA -0.036 4.085 4.120 0.000 0.000 0.306 117 V C 0.625 176.753 176.094 0.057 0.000 1.107 117 V CA 0.338 62.628 62.300 -0.017 0.000 1.195 117 V CB 0.398 32.227 31.823 0.010 0.000 0.993 117 V HN 0.559 nan 8.190 nan 0.000 0.493 118 R N 3.961 124.473 120.500 0.021 0.000 2.490 118 R HA 0.496 4.836 4.340 0.000 0.000 0.278 118 R C -0.494 175.859 176.300 0.088 0.000 1.069 118 R CA -0.340 55.798 56.100 0.063 0.000 1.080 118 R CB 0.849 31.162 30.300 0.021 0.000 1.030 118 R HN 0.682 nan 8.270 nan 0.000 0.491 119 K N 0.058 120.536 120.400 0.131 0.000 2.399 119 K HA 0.384 4.704 4.320 0.000 0.000 0.260 119 K C -0.954 175.707 176.600 0.101 0.000 1.049 119 K CA -0.804 55.529 56.287 0.076 0.000 0.890 119 K CB 2.154 34.654 32.500 -0.000 0.000 1.430 119 K HN 0.332 nan 8.250 nan 0.000 0.459 120 S N 0.757 116.501 115.700 0.074 0.000 2.482 120 S HA 0.709 5.179 4.470 0.000 0.000 0.303 120 S C -1.757 172.921 174.600 0.130 0.000 1.091 120 S CA -0.663 57.596 58.200 0.098 0.000 1.057 120 S CB 0.511 63.744 63.200 0.056 0.000 1.031 120 S HN 0.401 nan 8.310 nan 0.000 0.485 121 L N 4.600 125.950 121.223 0.212 0.000 2.614 121 L HA 0.510 4.850 4.340 0.000 0.000 0.264 121 L C -0.792 176.281 176.870 0.338 0.000 0.940 121 L CA -0.063 54.908 54.840 0.217 0.000 0.903 121 L CB 1.398 43.602 42.059 0.240 0.000 1.306 121 L HN 0.738 nan 8.230 nan 0.000 0.410 122 K N 2.849 123.367 120.400 0.196 0.000 3.257 122 K HA -0.223 4.097 4.320 0.000 0.000 0.270 122 K C -0.057 176.813 176.600 0.451 0.000 0.984 122 K CA 0.738 57.171 56.287 0.244 0.000 0.739 122 K CB -0.785 31.737 32.500 0.036 0.000 1.351 122 K HN 0.736 nan 8.250 nan 0.000 0.463 123 K N 0.255 120.822 120.400 0.278 0.000 2.484 123 K HA 0.084 4.404 4.320 0.000 0.000 0.280 123 K C 1.294 178.030 176.600 0.227 0.000 1.013 123 K CA 1.374 57.782 56.287 0.201 0.000 1.029 123 K CB 0.088 32.652 32.500 0.106 0.000 0.902 123 K HN 0.538 nan 8.250 nan 0.000 0.481 124 G N 2.855 111.780 108.800 0.209 0.000 2.199 124 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 124 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 124 G C -0.076 174.993 174.900 0.281 0.000 0.982 124 G CA 0.437 45.650 45.100 0.190 0.000 0.632 124 G HN 0.718 nan 8.290 nan 0.000 0.529 125 Y N 1.670 122.150 120.300 0.300 0.000 2.335 125 Y HA 0.503 5.053 4.550 0.000 0.000 0.348 125 Y C 0.568 176.700 175.900 0.386 0.000 1.280 125 Y CA 1.210 59.489 58.100 0.298 0.000 1.504 125 Y CB 1.020 39.643 38.460 0.271 0.000 1.366 125 Y HN 0.090 nan 8.280 nan 0.000 0.621 126 T N 3.820 118.141 114.554 -0.388 0.000 2.881 126 T HA 0.361 4.711 4.350 0.000 0.000 0.291 126 T C -1.292 173.270 174.700 -0.229 0.000 0.990 126 T CA -0.638 61.413 62.100 -0.081 0.000 0.976 126 T CB 0.930 69.755 68.868 -0.072 0.000 0.970 126 T HN 0.447 nan 8.240 nan 0.000 0.438 127 V N 3.252 123.265 119.914 0.166 0.000 2.530 127 V HA 0.519 4.639 4.120 0.000 0.000 0.282 127 V C 1.253 177.446 176.094 0.165 0.000 1.048 127 V CA -0.358 62.048 62.300 0.178 0.000 0.997 127 V CB 1.248 33.147 31.823 0.127 0.000 0.987 127 V HN 1.020 nan 8.190 nan 0.000 0.477 128 G N 3.063 111.972 108.800 0.183 0.000 2.544 128 G HA2 0.415 4.375 3.960 0.000 0.000 0.242 128 G HA3 0.415 4.375 3.960 0.000 0.000 0.242 128 G C 0.759 175.804 174.900 0.242 0.000 1.247 128 G CA 0.222 45.425 45.100 0.171 0.000 0.840 128 G HN 1.035 nan 8.290 nan 0.000 0.578 129 A N 0.385 123.311 122.820 0.176 0.000 2.197 129 A HA 0.279 4.599 4.320 0.000 0.000 0.210 129 A C 1.157 178.821 177.584 0.134 0.000 1.180 129 A CA 0.166 52.313 52.037 0.183 0.000 0.846 129 A CB 0.082 19.169 19.000 0.146 0.000 0.884 129 A HN 0.604 nan 8.150 nan 0.000 0.487 130 E N 1.286 121.550 120.200 0.106 0.000 1.861 130 E HA 0.482 4.832 4.350 0.000 0.000 0.263 130 E C -0.596 176.104 176.600 0.167 0.000 1.137 130 E CA -0.285 56.175 56.400 0.100 0.000 0.944 130 E CB 0.097 29.817 29.700 0.033 0.000 1.092 130 E HN 0.420 nan 8.360 nan 0.000 0.420 131 A N 2.976 125.837 122.820 0.067 0.000 2.374 131 A HA 0.464 4.785 4.320 0.000 0.000 0.317 131 A C -0.658 176.750 177.584 -0.293 0.000 1.094 131 A CA -0.682 51.240 52.037 -0.191 0.000 0.765 131 A CB 2.089 20.567 19.000 -0.870 0.000 1.268 131 A HN 0.385 nan 8.150 nan 0.000 0.438 132 S N 1.501 116.845 115.700 -0.593 0.000 2.438 132 S HA 0.617 5.087 4.470 0.000 0.000 0.316 132 S C -0.698 173.598 174.600 -0.507 0.000 1.084 132 S CA -0.441 57.361 58.200 -0.663 0.000 1.107 132 S CB -0.408 62.143 63.200 -1.081 0.000 0.981 132 S HN 0.452 nan 8.310 nan 0.000 0.466 133 I N 6.200 126.555 120.570 -0.358 0.000 2.362 133 I HA 0.496 4.666 4.170 0.000 0.000 0.289 133 I C -0.501 175.483 176.117 -0.221 0.000 0.994 133 I CA -0.495 60.609 61.300 -0.327 0.000 1.158 133 I CB 1.373 39.262 38.000 -0.185 0.000 1.315 133 I HN 0.494 nan 8.210 nan 0.000 0.451 134 I N 6.724 127.128 120.570 -0.276 0.000 2.533 134 I HA 0.340 4.510 4.170 0.000 0.000 0.290 134 I C -1.082 174.942 176.117 -0.156 0.000 1.056 134 I CA -0.840 60.367 61.300 -0.155 0.000 1.057 134 I CB 2.350 40.246 38.000 -0.174 0.000 1.240 134 I HN 0.258 nan 8.210 nan 0.000 0.423 135 L N 4.803 126.007 121.223 -0.033 0.000 2.309 135 L HA 0.660 5.000 4.340 0.000 0.000 0.282 135 L C 0.921 177.684 176.870 -0.179 0.000 1.036 135 L CA 0.238 55.076 54.840 -0.004 0.000 0.806 135 L CB 1.020 43.205 42.059 0.209 0.000 1.220 135 L HN 0.893 nan 8.230 nan 0.000 0.429 136 G N 1.470 110.012 108.800 -0.429 0.000 2.232 136 G HA2 -0.156 3.804 3.960 0.000 0.000 0.226 136 G HA3 -0.156 3.804 3.960 0.000 0.000 0.226 136 G C 0.264 174.855 174.900 -0.515 0.000 0.996 136 G CA -0.342 44.230 45.100 -0.880 0.000 0.626 136 G HN 0.460 nan 8.290 nan 0.000 0.509 137 Q N -0.180 119.367 119.800 -0.422 0.000 2.456 137 Q HA 0.567 4.907 4.340 0.000 0.000 0.283 137 Q C -1.302 174.574 176.000 -0.206 0.000 1.084 137 Q CA -0.768 54.779 55.803 -0.426 0.000 0.801 137 Q CB 1.964 30.035 28.738 -1.112 0.000 1.434 137 Q HN 0.266 nan 8.270 nan 0.000 0.419 138 E N 1.744 121.942 120.200 -0.003 0.000 2.156 138 E HA 0.196 4.547 4.350 0.000 0.000 0.279 138 E C -1.014 175.691 176.600 0.175 0.000 0.965 138 E CA -0.338 56.125 56.400 0.105 0.000 0.789 138 E CB 0.999 30.817 29.700 0.196 0.000 1.098 138 E HN 0.428 nan 8.360 nan 0.000 0.397 139 Q N 2.814 122.681 119.800 0.112 0.000 2.286 139 Q HA 0.119 4.459 4.340 0.000 0.000 0.257 139 Q C -0.250 175.752 176.000 0.003 0.000 0.941 139 Q CA -0.111 55.744 55.803 0.085 0.000 0.912 139 Q CB 0.966 29.700 28.738 -0.007 0.000 1.192 139 Q HN 0.371 nan 8.270 nan 0.000 0.410 140 D N 0.125 120.498 120.400 -0.044 0.000 2.441 140 D HA 0.056 4.696 4.640 0.000 0.000 0.210 140 D C -0.108 176.153 176.300 -0.065 0.000 1.102 140 D CA 0.429 54.396 54.000 -0.055 0.000 0.840 140 D CB 0.723 41.490 40.800 -0.055 0.000 0.990 140 D HN 0.473 nan 8.370 nan 0.000 0.505 141 S N -0.919 114.726 115.700 -0.092 0.000 2.651 141 S HA 0.398 4.868 4.470 0.000 0.000 0.279 141 S C -0.610 173.972 174.600 -0.031 0.000 1.148 141 S CA -0.900 57.269 58.200 -0.051 0.000 0.837 141 S CB 1.134 64.286 63.200 -0.079 0.000 1.138 141 S HN -0.056 nan 8.310 nan 0.000 0.478 142 F N 2.306 122.195 119.950 -0.102 0.000 2.495 142 F HA 0.429 4.956 4.527 0.000 0.000 0.339 142 F C 1.497 177.232 175.800 -0.109 0.000 1.226 142 F CA 1.401 59.343 58.000 -0.095 0.000 0.998 142 F CB -0.839 38.116 39.000 -0.075 0.000 1.180 142 F HN 1.251 nan 8.300 nan 0.000 0.611 143 G N 2.705 111.257 108.800 -0.413 0.000 2.144 143 G HA2 0.048 4.008 3.960 0.000 0.000 0.218 143 G HA3 0.048 4.008 3.960 0.000 0.000 0.218 143 G C 0.208 174.908 174.900 -0.334 0.000 0.988 143 G CA -0.279 44.608 45.100 -0.355 0.000 0.659 143 G HN 1.484 nan 8.290 nan 0.000 0.522 144 G N -0.968 107.533 108.800 -0.499 0.000 2.500 144 G HA2 0.570 4.530 3.960 0.000 0.000 0.299 144 G HA3 0.570 4.530 3.960 0.000 0.000 0.299 144 G C -0.131 174.193 174.900 -0.960 0.000 1.242 144 G CA 0.428 44.877 45.100 -1.085 0.000 0.859 144 G HN 1.252 nan 8.290 nan 0.000 0.481 145 N N -0.546 117.660 118.700 -0.824 0.000 2.708 145 N HA -0.150 4.590 4.740 0.000 0.000 0.255 145 N C -0.554 174.765 175.510 -0.319 0.000 1.046 145 N CA 0.369 53.155 53.050 -0.439 0.000 0.715 145 N CB -0.956 37.390 38.487 -0.236 0.000 0.895 145 N HN 0.382 nan 8.380 nan 0.000 0.545 146 F N 0.927 120.828 119.950 -0.083 0.000 2.382 146 F HA 0.332 4.859 4.527 0.000 0.000 0.331 146 F C 1.292 177.077 175.800 -0.025 0.000 1.121 146 F CA -0.590 57.368 58.000 -0.070 0.000 1.183 146 F CB 0.581 39.528 39.000 -0.088 0.000 1.207 146 F HN 0.016 nan 8.300 nan 0.000 0.555 147 E N 0.288 120.606 120.200 0.197 0.000 2.158 147 E HA 0.321 4.671 4.350 0.000 0.000 0.271 147 E C 0.753 177.427 176.600 0.123 0.000 0.911 147 E CA -0.439 56.037 56.400 0.127 0.000 0.767 147 E CB 1.793 31.554 29.700 0.101 0.000 1.120 147 E HN 0.860 nan 8.360 nan 0.000 0.405 148 G N 1.584 110.445 108.800 0.103 0.000 2.443 148 G HA2 -0.242 3.719 3.960 0.000 0.000 0.219 148 G HA3 -0.242 3.719 3.960 0.000 0.000 0.219 148 G C 1.365 176.314 174.900 0.082 0.000 1.131 148 G CA 0.781 45.932 45.100 0.085 0.000 0.775 148 G HN 0.514 nan 8.290 nan 0.000 0.547 149 S N -0.815 114.940 115.700 0.093 0.000 2.660 149 S HA 0.130 4.600 4.470 0.000 0.000 0.223 149 S C 1.486 176.171 174.600 0.143 0.000 0.963 149 S CA 0.422 58.684 58.200 0.104 0.000 0.932 149 S CB 0.168 63.426 63.200 0.097 0.000 0.775 149 S HN 0.506 nan 8.310 nan 0.000 0.531 150 Q N 1.193 121.081 119.800 0.148 0.000 2.127 150 Q HA 0.209 4.549 4.340 0.000 0.000 0.222 150 Q C -0.065 176.010 176.000 0.124 0.000 0.794 150 Q CA -0.156 55.770 55.803 0.205 0.000 1.010 150 Q CB 1.183 30.107 28.738 0.310 0.000 1.170 150 Q HN 0.679 nan 8.270 nan 0.000 0.479 151 S N 0.251 115.985 115.700 0.057 0.000 2.593 151 S HA 0.337 4.807 4.470 0.000 0.000 0.269 151 S C -0.148 174.412 174.600 -0.066 0.000 1.334 151 S CA -0.696 57.481 58.200 -0.038 0.000 1.015 151 S CB 1.092 64.266 63.200 -0.045 0.000 0.912 151 S HN 0.251 nan 8.310 nan 0.000 0.541 152 L N 2.438 123.544 121.223 -0.195 0.000 2.264 152 L HA 0.583 4.923 4.340 0.000 0.000 0.289 152 L C -1.056 175.706 176.870 -0.180 0.000 1.044 152 L CA -0.322 54.381 54.840 -0.229 0.000 0.807 152 L CB 1.112 42.999 42.059 -0.287 0.000 1.192 152 L HN 0.616 nan 8.230 nan 0.000 0.425 153 V N 6.414 126.249 119.914 -0.132 0.000 2.334 153 V HA 0.948 5.069 4.120 0.000 0.000 0.281 153 V C 0.564 176.651 176.094 -0.012 0.000 1.016 153 V CA 0.411 62.702 62.300 -0.015 0.000 0.832 153 V CB 0.116 31.922 31.823 -0.029 0.000 0.999 153 V HN 1.103 nan 8.190 nan 0.000 0.439 154 G N 4.855 113.733 108.800 0.130 0.000 2.288 154 G HA2 0.113 4.073 3.960 0.000 0.000 0.227 154 G HA3 0.113 4.073 3.960 0.000 0.000 0.227 154 G C -1.917 173.175 174.900 0.320 0.000 1.339 154 G CA -0.670 44.503 45.100 0.122 0.000 1.057 154 G HN 0.536 nan 8.290 nan 0.000 0.470 155 D N -0.199 120.427 120.400 0.376 0.000 2.269 155 D HA 0.778 5.419 4.640 0.000 0.000 0.244 155 D C -0.351 176.353 176.300 0.672 0.000 0.992 155 D CA -0.081 54.227 54.000 0.514 0.000 0.894 155 D CB 2.435 43.509 40.800 0.456 0.000 1.248 155 D HN 0.702 nan 8.370 nan 0.000 0.468 156 I N -0.068 120.927 120.570 0.709 0.000 2.692 156 I HA 0.739 4.909 4.170 0.000 0.000 0.293 156 I C -0.903 175.548 176.117 0.557 0.000 1.200 156 I CA -0.171 61.510 61.300 0.636 0.000 1.036 156 I CB 1.607 39.921 38.000 0.524 0.000 1.258 156 I HN 0.508 nan 8.210 nan 0.000 0.421 157 G N 3.461 112.456 108.800 0.323 0.000 2.619 157 G HA2 0.224 4.185 3.960 0.000 0.000 0.305 157 G HA3 0.224 4.185 3.960 0.000 0.000 0.305 157 G C -0.879 173.592 174.900 -0.715 0.000 1.330 157 G CA -0.640 44.335 45.100 -0.209 0.000 0.789 157 G HN 0.661 nan 8.290 nan 0.000 0.487 158 N N -1.247 116.471 118.700 -1.637 0.000 2.716 158 N HA -0.155 4.586 4.740 0.000 0.000 0.250 158 N C 0.264 175.425 175.510 -0.583 0.000 1.033 158 N CA 0.974 53.407 53.050 -1.029 0.000 0.727 158 N CB -1.044 37.372 38.487 -0.119 0.000 0.950 158 N HN 0.555 nan 8.380 nan 0.000 0.541 159 V N 1.043 120.532 119.914 -0.709 0.000 2.470 159 V HA 0.239 4.359 4.120 0.000 0.000 0.276 159 V C 0.673 176.868 176.094 0.169 0.000 1.040 159 V CA -0.186 62.079 62.300 -0.059 0.000 1.008 159 V CB 1.106 33.071 31.823 0.236 0.000 0.990 159 V HN 0.225 nan 8.190 nan 0.000 0.477 160 N N 4.965 123.697 118.700 0.053 0.000 2.277 160 N HA 0.626 5.367 4.740 0.000 0.000 0.286 160 N C -1.103 174.298 175.510 -0.181 0.000 1.140 160 N CA -0.666 52.340 53.050 -0.075 0.000 0.799 160 N CB 2.929 41.314 38.487 -0.170 0.000 1.596 160 N HN 0.605 nan 8.380 nan 0.000 0.473 161 M N 1.254 120.660 119.600 -0.323 0.000 2.386 161 M HA 0.479 4.959 4.480 0.000 0.000 0.293 161 M C -1.838 174.343 176.300 -0.199 0.000 1.120 161 M CA -0.558 54.693 55.300 -0.081 0.000 0.909 161 M CB 2.431 35.079 32.600 0.080 0.000 1.661 161 M HN 0.495 nan 8.290 nan 0.000 0.452 162 W N 2.199 123.477 121.300 -0.037 0.000 2.719 162 W HA 0.289 4.949 4.660 0.000 0.000 0.352 162 W C -0.009 176.515 176.519 0.008 0.000 1.085 162 W CA -0.554 56.727 57.345 -0.107 0.000 1.187 162 W CB 1.545 30.661 29.460 -0.573 0.000 1.417 162 W HN 0.706 nan 8.180 nan 0.000 0.557 163 D N -0.084 120.537 120.400 0.369 0.000 2.336 163 D HA 0.085 4.725 4.640 0.000 0.000 0.228 163 D C -0.275 176.292 176.300 0.446 0.000 1.120 163 D CA 0.085 54.323 54.000 0.397 0.000 0.839 163 D CB -0.590 40.426 40.800 0.360 0.000 0.932 163 D HN 0.138 nan 8.370 nan 0.000 0.509 164 F N -2.406 117.695 119.950 0.251 0.000 2.715 164 F HA 0.654 5.181 4.527 0.000 0.000 0.318 164 F C -1.056 174.758 175.800 0.025 0.000 1.141 164 F CA -1.857 56.211 58.000 0.114 0.000 0.950 164 F CB 0.830 39.876 39.000 0.078 0.000 1.374 164 F HN -0.309 nan 8.300 nan 0.000 0.477 165 V N 3.254 123.225 119.914 0.094 0.000 2.432 165 V HA 0.225 4.345 4.120 0.000 0.000 0.271 165 V C -0.034 175.976 176.094 -0.140 0.000 1.046 165 V CA -0.464 61.769 62.300 -0.112 0.000 0.945 165 V CB 0.660 32.436 31.823 -0.079 0.000 0.992 165 V HN 0.542 nan 8.190 nan 0.000 0.471 166 L N 5.409 126.368 121.223 -0.441 0.000 2.490 166 L HA 0.173 4.513 4.340 0.000 0.000 0.274 166 L C 0.993 177.678 176.870 -0.307 0.000 1.201 166 L CA 0.866 55.416 54.840 -0.483 0.000 0.869 166 L CB 1.027 42.584 42.059 -0.835 0.000 1.123 166 L HN 0.925 nan 8.230 nan 0.000 0.484 167 S N 4.128 119.700 115.700 -0.212 0.000 2.614 167 S HA 0.357 4.827 4.470 0.000 0.000 0.265 167 S C -1.805 172.645 174.600 -0.249 0.000 1.303 167 S CA -0.982 57.127 58.200 -0.151 0.000 1.000 167 S CB 0.687 63.837 63.200 -0.083 0.000 0.935 167 S HN 0.520 nan 8.310 nan 0.000 0.551 168 P HA -0.084 nan 4.420 nan 0.000 0.216 168 P C 0.776 177.942 177.300 -0.224 0.000 1.150 168 P CA 1.200 64.200 63.100 -0.168 0.000 0.837 168 P CB -0.025 31.771 31.700 0.160 0.000 0.786 169 D N -0.413 119.909 120.400 -0.131 0.000 2.144 169 D HA -0.144 4.496 4.640 0.000 0.000 0.200 169 D C 1.811 178.013 176.300 -0.164 0.000 0.978 169 D CA 1.098 55.032 54.000 -0.109 0.000 0.833 169 D CB -0.279 40.487 40.800 -0.057 0.000 0.961 169 D HN 0.350 nan 8.370 nan 0.000 0.470 170 E N 0.559 120.631 120.200 -0.212 0.000 2.072 170 E HA -0.090 4.261 4.350 0.000 0.000 0.191 170 E C 2.387 178.752 176.600 -0.392 0.000 0.985 170 E CA 0.396 56.643 56.400 -0.254 0.000 0.801 170 E CB 0.013 29.549 29.700 -0.273 0.000 0.750 170 E HN 0.269 nan 8.360 nan 0.000 0.452 171 I N 1.699 121.930 120.570 -0.566 0.000 2.226 171 I HA -0.288 3.883 4.170 0.000 0.000 0.245 171 I C 2.509 178.342 176.117 -0.474 0.000 1.100 171 I CA 0.791 61.660 61.300 -0.717 0.000 1.374 171 I CB -0.331 36.899 38.000 -1.283 0.000 1.057 171 I HN 0.205 nan 8.210 nan 0.000 0.413 172 N N 0.611 119.092 118.700 -0.364 0.000 2.084 172 N HA -0.214 4.526 4.740 0.000 0.000 0.190 172 N C 1.964 177.426 175.510 -0.079 0.000 1.030 172 N CA 2.327 55.287 53.050 -0.150 0.000 0.849 172 N CB -0.001 38.442 38.487 -0.074 0.000 1.012 172 N HN 0.430 nan 8.380 nan 0.000 0.423 173 T N -0.814 113.681 114.554 -0.098 0.000 2.867 173 T HA -0.020 4.331 4.350 0.000 0.000 0.268 173 T C 2.199 176.883 174.700 -0.027 0.000 1.057 173 T CA 0.654 62.733 62.100 -0.034 0.000 1.136 173 T CB -0.421 68.450 68.868 0.006 0.000 0.874 173 T HN 0.186 nan 8.240 nan 0.000 0.466 174 I N -0.253 120.231 120.570 -0.144 0.000 2.226 174 I HA -0.078 4.092 4.170 0.000 0.000 0.245 174 I C 2.442 178.462 176.117 -0.161 0.000 1.100 174 I CA 1.658 62.822 61.300 -0.226 0.000 1.374 174 I CB -0.440 37.271 38.000 -0.482 0.000 1.057 174 I HN 0.231 nan 8.210 nan 0.000 0.413 175 Y N 0.939 121.042 120.300 -0.329 0.000 2.242 175 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 175 Y C 2.137 177.895 175.900 -0.236 0.000 1.137 175 Y CA 1.383 59.219 58.100 -0.440 0.000 1.181 175 Y CB -0.006 38.238 38.460 -0.361 0.000 0.989 175 Y HN -0.014 nan 8.280 nan 0.000 0.527 176 L N -0.298 120.804 121.223 -0.202 0.000 2.478 176 L HA 0.177 4.517 4.340 0.000 0.000 0.223 176 L C 1.912 178.702 176.870 -0.133 0.000 1.140 176 L CA 1.570 56.285 54.840 -0.209 0.000 0.842 176 L CB -1.158 40.863 42.059 -0.063 0.000 0.953 176 L HN 0.592 nan 8.230 nan 0.000 0.452 177 G N -1.547 107.216 108.800 -0.062 0.000 2.184 177 G HA2 -0.197 3.763 3.960 0.000 0.000 0.206 177 G HA3 -0.197 3.763 3.960 0.000 0.000 0.206 177 G C 0.850 175.812 174.900 0.102 0.000 0.995 177 G CA 0.011 45.130 45.100 0.031 0.000 0.651 177 G HN 0.607 nan 8.290 nan 0.000 0.511 178 G N 0.576 109.437 108.800 0.102 0.000 2.785 178 G HA2 0.452 4.412 3.960 0.000 0.000 0.256 178 G HA3 0.452 4.412 3.960 0.000 0.000 0.256 178 G C -1.631 173.398 174.900 0.215 0.000 1.248 178 G CA 0.186 45.360 45.100 0.123 0.000 0.914 178 G HN 0.367 nan 8.290 nan 0.000 0.580 179 P HA 0.537 nan 4.420 nan 0.000 0.282 179 P C -0.815 176.624 177.300 0.232 0.000 1.249 179 P CA -0.280 62.862 63.100 0.071 0.000 0.806 179 P CB 0.885 32.608 31.700 0.038 0.000 0.984 180 F N -2.101 117.927 119.950 0.130 0.000 2.741 180 F HA 0.653 5.180 4.527 0.000 0.000 0.311 180 F C -1.406 174.513 175.800 0.199 0.000 1.149 180 F CA -1.089 57.029 58.000 0.197 0.000 0.930 180 F CB 0.851 40.020 39.000 0.282 0.000 1.312 180 F HN 0.270 nan 8.300 nan 0.000 0.450 181 S N 0.841 116.810 115.700 0.449 0.000 2.774 181 S HA 0.734 5.204 4.470 0.000 0.000 0.297 181 S C -3.260 171.527 174.600 0.313 0.000 1.143 181 S CA -1.298 57.066 58.200 0.273 0.000 1.090 181 S CB 1.216 64.511 63.200 0.158 0.000 1.019 181 S HN 0.530 nan 8.310 nan 0.000 0.482 182 P HA 0.353 nan 4.420 nan 0.000 0.278 182 P C -0.087 177.053 177.300 -0.266 0.000 1.238 182 P CA -0.606 62.042 63.100 -0.754 0.000 0.794 182 P CB 0.507 31.570 31.700 -1.063 0.000 0.955 183 N N 0.802 119.403 118.700 -0.166 0.000 2.204 183 N HA 0.062 4.803 4.740 0.000 0.000 0.219 183 N C 0.190 175.735 175.510 0.059 0.000 1.151 183 N CA -0.105 52.976 53.050 0.052 0.000 0.867 183 N CB -0.242 38.373 38.487 0.214 0.000 1.043 183 N HN 0.138 nan 8.380 nan 0.000 0.516 184 V N -0.837 119.072 119.914 -0.008 0.000 3.449 184 V HA 0.359 4.479 4.120 0.000 0.000 0.208 184 V C -0.322 175.809 176.094 0.061 0.000 1.269 184 V CA 0.191 62.533 62.300 0.069 0.000 1.301 184 V CB 0.034 31.932 31.823 0.125 0.000 1.306 184 V HN 0.032 nan 8.190 nan 0.000 0.531 185 L N 2.201 123.436 121.223 0.020 0.000 2.341 185 L HA 0.593 4.934 4.340 0.000 0.000 0.278 185 L C -0.596 176.280 176.870 0.010 0.000 1.005 185 L CA -0.008 54.879 54.840 0.078 0.000 0.818 185 L CB 1.219 43.389 42.059 0.184 0.000 1.259 185 L HN 0.223 nan 8.230 nan 0.000 0.418 186 N N 1.888 120.636 118.700 0.080 0.000 2.491 186 N HA 0.080 4.821 4.740 0.000 0.000 0.274 186 N C 0.469 176.100 175.510 0.201 0.000 1.023 186 N CA -0.502 52.604 53.050 0.093 0.000 0.902 186 N CB 1.059 39.566 38.487 0.035 0.000 1.267 186 N HN 0.692 nan 8.380 nan 0.000 0.503 187 W N 3.723 125.062 121.300 0.065 0.000 2.364 187 W HA -0.111 4.549 4.660 0.000 0.000 0.281 187 W C 0.708 177.258 176.519 0.053 0.000 1.219 187 W CA 0.780 58.175 57.345 0.084 0.000 1.220 187 W CB 0.448 29.983 29.460 0.124 0.000 1.127 187 W HN 0.568 nan 8.180 nan 0.000 0.556 188 R N -0.498 120.063 120.500 0.102 0.000 2.297 188 R HA 0.107 4.448 4.340 0.000 0.000 0.197 188 R C 0.494 176.774 176.300 -0.034 0.000 0.943 188 R CA 0.675 56.773 56.100 -0.003 0.000 1.038 188 R CB 0.204 30.506 30.300 0.002 0.000 0.957 188 R HN -0.048 nan 8.270 nan 0.000 0.484 189 A N 0.849 123.663 122.820 -0.011 0.000 3.370 189 A HA 0.258 4.578 4.320 0.000 0.000 0.295 189 A C -1.281 176.317 177.584 0.023 0.000 1.030 189 A CA -0.582 51.454 52.037 -0.003 0.000 0.883 189 A CB 0.309 19.314 19.000 0.009 0.000 1.191 189 A HN 0.088 nan 8.150 nan 0.000 0.507 190 L N 1.037 122.264 121.223 0.008 0.000 2.264 190 L HA 0.468 4.808 4.340 0.000 0.000 0.289 190 L C -0.125 176.847 176.870 0.171 0.000 1.044 190 L CA 0.188 55.078 54.840 0.084 0.000 0.807 190 L CB 0.876 42.917 42.059 -0.030 0.000 1.192 190 L HN 0.371 nan 8.230 nan 0.000 0.425 191 K N 6.486 126.980 120.400 0.156 0.000 2.281 191 K HA 0.437 4.757 4.320 0.000 0.000 0.272 191 K C -1.438 175.268 176.600 0.176 0.000 1.048 191 K CA -0.420 55.925 56.287 0.098 0.000 0.898 191 K CB 0.918 33.447 32.500 0.048 0.000 1.128 191 K HN 0.581 nan 8.250 nan 0.000 0.460 192 Y N -0.758 119.559 120.300 0.030 0.000 2.615 192 Y HA 0.559 5.109 4.550 0.000 0.000 0.341 192 Y C -1.118 174.776 175.900 -0.011 0.000 1.089 192 Y CA -1.340 56.778 58.100 0.031 0.000 1.049 192 Y CB 1.671 40.181 38.460 0.083 0.000 1.296 192 Y HN 0.448 nan 8.280 nan 0.000 0.470 193 E N 1.570 121.827 120.200 0.095 0.000 2.275 193 E HA 0.634 4.984 4.350 0.000 0.000 0.270 193 E C -2.015 174.568 176.600 -0.028 0.000 0.882 193 E CA -0.933 55.445 56.400 -0.037 0.000 0.758 193 E CB 2.596 32.270 29.700 -0.044 0.000 1.195 193 E HN 0.679 nan 8.360 nan 0.000 0.419 194 V N 3.209 123.074 119.914 -0.083 0.000 2.547 194 V HA 0.397 4.517 4.120 0.000 0.000 0.299 194 V C -0.477 175.431 176.094 -0.309 0.000 1.040 194 V CA -0.617 61.562 62.300 -0.201 0.000 0.913 194 V CB 1.676 33.420 31.823 -0.131 0.000 0.992 194 V HN 0.679 nan 8.190 nan 0.000 0.449 195 Q N 1.870 121.376 119.800 -0.490 0.000 2.285 195 Q HA 0.647 4.987 4.340 0.000 0.000 0.269 195 Q C -0.025 175.775 176.000 -0.334 0.000 1.030 195 Q CA 0.789 56.310 55.803 -0.470 0.000 0.788 195 Q CB 1.721 29.963 28.738 -0.826 0.000 1.266 195 Q HN 1.257 nan 8.270 nan 0.000 0.438 196 G N 2.887 111.567 108.800 -0.199 0.000 2.512 196 G HA2 -0.270 3.690 3.960 0.000 0.000 0.240 196 G HA3 -0.270 3.690 3.960 0.000 0.000 0.240 196 G C -0.663 174.111 174.900 -0.209 0.000 1.246 196 G CA -0.116 44.904 45.100 -0.133 0.000 0.919 196 G HN 0.590 nan 8.290 nan 0.000 0.577 197 E N 0.178 120.278 120.200 -0.167 0.000 1.979 197 E HA 0.512 4.862 4.350 0.000 0.000 0.285 197 E C -0.131 176.198 176.600 -0.452 0.000 1.188 197 E CA -0.041 56.195 56.400 -0.273 0.000 1.214 197 E CB 0.140 29.817 29.700 -0.039 0.000 1.210 197 E HN 0.693 nan 8.360 nan 0.000 0.477 198 V N 4.036 123.506 119.914 -0.741 0.000 2.588 198 V HA 0.516 4.636 4.120 0.000 0.000 0.304 198 V C -0.621 174.954 176.094 -0.865 0.000 1.042 198 V CA -0.804 61.041 62.300 -0.759 0.000 0.877 198 V CB 1.092 32.537 31.823 -0.631 0.000 0.996 198 V HN 0.297 nan 8.190 nan 0.000 0.425 199 F N 0.783 120.634 119.950 -0.166 0.000 2.561 199 F HA 0.649 5.177 4.527 0.000 0.000 0.321 199 F C 0.536 176.346 175.800 0.016 0.000 1.065 199 F CA -0.749 57.221 58.000 -0.050 0.000 0.934 199 F CB 2.205 41.175 39.000 -0.051 0.000 1.215 199 F HN 0.269 nan 8.300 nan 0.000 0.471 200 T N 3.311 118.000 114.554 0.224 0.000 2.756 200 T HA 0.457 4.808 4.350 0.000 0.000 0.290 200 T C -0.386 174.343 174.700 0.048 0.000 0.985 200 T CA -0.774 61.384 62.100 0.097 0.000 0.955 200 T CB 0.482 69.383 68.868 0.055 0.000 0.930 200 T HN 0.225 nan 8.240 nan 0.000 0.451 201 K N 3.043 123.442 120.400 -0.000 0.000 2.444 201 K HA 0.557 4.878 4.320 0.000 0.000 0.252 201 K C -2.924 173.622 176.600 -0.089 0.000 0.993 201 K CA -2.727 53.537 56.287 -0.039 0.000 0.847 201 K CB 1.375 33.851 32.500 -0.041 0.000 1.340 201 K HN 0.164 nan 8.250 nan 0.000 0.446 202 P HA -0.008 nan 4.420 nan 0.000 0.265 202 P C -0.480 176.673 177.300 -0.245 0.000 1.193 202 P CA 0.021 63.037 63.100 -0.141 0.000 0.765 202 P CB 0.291 31.921 31.700 -0.117 0.000 0.823 203 Q N 2.436 122.025 119.800 -0.353 0.000 2.392 203 Q HA 0.119 4.459 4.340 0.000 0.000 0.262 203 Q C 0.130 175.697 176.000 -0.721 0.000 1.003 203 Q CA -0.164 55.187 55.803 -0.754 0.000 0.888 203 Q CB 0.404 28.533 28.738 -1.015 0.000 1.260 203 Q HN 0.404 nan 8.270 nan 0.000 0.435 204 L N 0.354 121.055 121.223 -0.870 0.000 2.446 204 L HA 0.120 4.461 4.340 0.000 0.000 0.219 204 L C 0.258 176.956 176.870 -0.286 0.000 1.116 204 L CA -0.124 54.474 54.840 -0.404 0.000 0.844 204 L CB -0.191 41.797 42.059 -0.118 0.000 0.970 204 L HN 0.707 nan 8.230 nan 0.000 0.457 205 W N -0.519 120.678 121.300 -0.171 0.000 2.436 205 W HA 0.609 5.269 4.660 0.000 0.000 0.347 205 W C -2.394 173.993 176.519 -0.220 0.000 1.136 205 W CA -2.892 54.298 57.345 -0.258 0.000 1.286 205 W CB -1.295 27.877 29.460 -0.480 0.000 1.253 205 W HN -0.346 nan 8.180 nan 0.000 0.617 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.105 63.100 0.008 0.000 0.800 206 P CB 0.000 31.692 31.700 -0.013 0.000 0.726