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 2eyt_1_C DATA FIRST_RESID 1 DATA SEQUENCE NQVEQSPQSL IILEGKNCTL QcNYTVSPFS NLRWYKQDTG RGPVSLTIMT DATA SEQUENCE FSENTKSNGR XYTATLDADT KQSSLHITAS QLSDSASYIc VVSDRGSTLG DATA SEQUENCE XXRLYFGRGT QLTVWPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.538 175.510 0.047 0.000 1.280 1 N CA 0.000 53.089 53.050 0.065 0.000 0.885 1 N CB 0.000 38.526 38.487 0.065 0.000 1.341 2 Q N 0.561 120.388 119.800 0.045 0.000 2.403 2 Q HA 0.251 4.591 4.340 0.000 0.000 0.203 2 Q C -0.213 175.800 176.000 0.021 0.000 0.932 2 Q CA 0.444 56.243 55.803 -0.006 0.000 0.945 2 Q CB 0.767 29.433 28.738 -0.121 0.000 1.045 2 Q HN 0.267 nan 8.270 nan 0.000 0.511 3 V N 1.328 121.270 119.914 0.046 0.000 2.447 3 V HA 0.257 4.378 4.120 0.000 0.000 0.292 3 V C -0.680 175.436 176.094 0.036 0.000 1.021 3 V CA -0.638 61.689 62.300 0.045 0.000 0.850 3 V CB 1.772 33.601 31.823 0.010 0.000 1.005 3 V HN 0.094 nan 8.190 nan 0.000 0.426 4 E N 3.430 123.649 120.200 0.033 0.000 2.183 4 E HA 0.613 4.963 4.350 0.000 0.000 0.271 4 E C -0.945 175.676 176.600 0.036 0.000 0.919 4 E CA -0.643 55.776 56.400 0.031 0.000 0.781 4 E CB 2.319 32.033 29.700 0.023 0.000 1.140 4 E HN 0.621 nan 8.360 nan 0.000 0.402 5 Q N 1.195 121.026 119.800 0.051 0.000 2.353 5 Q HA 0.549 4.889 4.340 0.000 0.000 0.268 5 Q C -1.231 174.823 176.000 0.089 0.000 1.045 5 Q CA -0.668 55.186 55.803 0.085 0.000 0.811 5 Q CB 2.548 31.347 28.738 0.101 0.000 1.305 5 Q HN 0.325 nan 8.270 nan 0.000 0.447 6 S N 2.013 117.777 115.700 0.107 0.000 2.548 6 S HA 0.648 5.118 4.470 0.000 0.000 0.276 6 S C -2.634 172.014 174.600 0.080 0.000 1.129 6 S CA -1.397 56.849 58.200 0.078 0.000 0.931 6 S CB 1.422 64.654 63.200 0.054 0.000 1.068 6 S HN 0.344 nan 8.310 nan 0.000 0.480 7 P HA 0.282 nan 4.420 nan 0.000 0.279 7 P C 0.280 177.612 177.300 0.054 0.000 1.282 7 P CA -0.277 62.847 63.100 0.041 0.000 0.788 7 P CB 0.513 32.224 31.700 0.018 0.000 1.139 8 Q N -0.449 119.378 119.800 0.044 0.000 2.079 8 Q HA -0.004 4.336 4.340 0.000 0.000 0.200 8 Q C 0.818 176.848 176.000 0.050 0.000 0.974 8 Q CA 1.517 57.350 55.803 0.050 0.000 0.840 8 Q CB -0.538 28.223 28.738 0.039 0.000 0.898 8 Q HN 0.708 nan 8.270 nan 0.000 0.430 9 S N -0.988 114.730 115.700 0.031 0.000 2.567 9 S HA 0.696 5.166 4.470 0.000 0.000 0.270 9 S C -0.900 173.691 174.600 -0.014 0.000 1.152 9 S CA -1.106 57.105 58.200 0.018 0.000 0.835 9 S CB 1.416 64.626 63.200 0.017 0.000 1.115 9 S HN 0.275 nan 8.310 nan 0.000 0.459 10 L N -0.914 120.283 121.223 -0.043 0.000 2.540 10 L HA 0.847 5.187 4.340 0.000 0.000 0.256 10 L C -1.957 174.815 176.870 -0.163 0.000 1.001 10 L CA -1.356 53.432 54.840 -0.087 0.000 0.843 10 L CB 1.645 43.660 42.059 -0.073 0.000 1.436 10 L HN 0.784 nan 8.230 nan 0.000 0.410 11 I N 3.154 123.583 120.570 -0.235 0.000 2.466 11 I HA 0.568 4.738 4.170 0.000 0.000 0.289 11 I C -0.395 175.532 176.117 -0.317 0.000 1.026 11 I CA -0.564 60.483 61.300 -0.421 0.000 1.078 11 I CB 2.024 39.584 38.000 -0.733 0.000 1.249 11 I HN 0.659 nan 8.210 nan 0.000 0.429 12 I N 3.551 123.955 120.570 -0.277 0.000 3.145 12 I HA 0.606 4.776 4.170 0.000 0.000 0.313 12 I C -1.372 174.695 176.117 -0.084 0.000 1.122 12 I CA -1.085 60.127 61.300 -0.146 0.000 0.987 12 I CB 2.214 40.148 38.000 -0.109 0.000 1.236 12 I HN 0.358 nan 8.210 nan 0.000 0.453 13 L N 2.094 123.313 121.223 -0.007 0.000 2.357 13 L HA 0.369 4.710 4.340 0.000 0.000 0.273 13 L C 0.317 177.197 176.870 0.016 0.000 1.080 13 L CA -0.713 54.157 54.840 0.051 0.000 0.803 13 L CB 1.330 43.428 42.059 0.065 0.000 1.174 13 L HN 0.736 nan 8.230 nan 0.000 0.443 14 E N 1.186 121.404 120.200 0.029 0.000 2.534 14 E HA 0.122 4.472 4.350 0.000 0.000 0.264 14 E C 0.923 177.517 176.600 -0.011 0.000 0.981 14 E CA 0.384 56.786 56.400 0.004 0.000 0.948 14 E CB 0.245 29.948 29.700 0.005 0.000 0.934 14 E HN 0.813 nan 8.360 nan 0.000 0.459 15 G N 2.761 111.547 108.800 -0.024 0.000 2.299 15 G HA2 -0.302 3.658 3.960 0.000 0.000 0.237 15 G HA3 -0.302 3.658 3.960 0.000 0.000 0.237 15 G C 0.173 175.053 174.900 -0.033 0.000 1.027 15 G CA 0.356 45.440 45.100 -0.027 0.000 0.619 15 G HN 0.538 nan 8.290 nan 0.000 0.513 16 K N 1.007 121.386 120.400 -0.034 0.000 2.138 16 K HA 0.433 4.753 4.320 0.000 0.000 0.251 16 K C -0.145 176.411 176.600 -0.073 0.000 1.015 16 K CA -0.333 55.930 56.287 -0.040 0.000 0.917 16 K CB 0.325 32.805 32.500 -0.033 0.000 1.021 16 K HN 0.310 nan 8.250 nan 0.000 0.485 17 N N 0.298 118.951 118.700 -0.078 0.000 2.404 17 N HA 0.440 5.180 4.740 0.000 0.000 0.297 17 N C -0.435 174.952 175.510 -0.206 0.000 1.163 17 N CA -0.573 52.379 53.050 -0.163 0.000 0.864 17 N CB 1.448 39.896 38.487 -0.065 0.000 1.247 17 N HN 0.733 nan 8.380 nan 0.000 0.510 18 C N -1.828 117.233 119.300 -0.399 0.000 3.291 18 C HA 0.827 5.287 4.460 0.000 0.000 0.316 18 C C -0.701 174.058 174.990 -0.384 0.000 1.391 18 C CA -0.628 58.214 59.018 -0.294 0.000 1.394 18 C CB 1.278 28.892 27.740 -0.210 0.000 1.744 18 C HN 0.636 nan 8.230 nan 0.000 0.461 19 T N 2.227 116.694 114.554 -0.145 0.000 2.881 19 T HA 0.614 4.965 4.350 0.000 0.000 0.291 19 T C -0.725 173.916 174.700 -0.099 0.000 0.990 19 T CA -0.250 61.817 62.100 -0.055 0.000 0.976 19 T CB 0.987 69.923 68.868 0.113 0.000 0.970 19 T HN 0.682 nan 8.240 nan 0.000 0.438 20 L N 2.753 123.871 121.223 -0.175 0.000 2.325 20 L HA 0.593 4.933 4.340 0.000 0.000 0.278 20 L C 0.120 177.012 176.870 0.036 0.000 1.023 20 L CA -1.122 53.662 54.840 -0.093 0.000 0.811 20 L CB 1.296 43.256 42.059 -0.165 0.000 1.249 20 L HN 0.338 nan 8.230 nan 0.000 0.431 21 Q N 1.468 121.368 119.800 0.165 0.000 2.266 21 Q HA 0.458 4.799 4.340 0.000 0.000 0.261 21 Q C -1.108 175.086 176.000 0.322 0.000 0.985 21 Q CA -0.355 55.575 55.803 0.211 0.000 0.873 21 Q CB 2.907 31.709 28.738 0.107 0.000 1.306 21 Q HN 0.721 nan 8.270 nan 0.000 0.447 22 c N 3.470 122.249 118.600 0.299 0.000 2.551 22 c HA 0.575 5.146 4.570 0.000 0.000 0.332 22 c C -1.193 172.952 174.090 0.092 0.000 1.139 22 c CA -0.426 55.995 56.329 0.153 0.000 1.328 22 c CB 0.545 43.044 42.510 -0.017 0.000 1.903 22 c HN 0.820 nan 8.230 nan 0.000 0.459 23 N N 3.245 121.971 118.700 0.044 0.000 2.272 23 N HA 0.667 5.407 4.740 0.000 0.000 0.305 23 N C -1.772 173.751 175.510 0.022 0.000 1.103 23 N CA -0.238 52.794 53.050 -0.029 0.000 0.791 23 N CB 2.363 40.811 38.487 -0.065 0.000 1.356 23 N HN 0.823 nan 8.380 nan 0.000 0.486 24 Y N -2.386 117.857 120.300 -0.096 0.000 2.562 24 Y HA 0.467 5.017 4.550 0.000 0.000 0.345 24 Y C 0.340 176.182 175.900 -0.097 0.000 1.045 24 Y CA -0.949 57.092 58.100 -0.098 0.000 1.028 24 Y CB 1.069 39.468 38.460 -0.102 0.000 1.297 24 Y HN 0.439 nan 8.280 nan 0.000 0.463 25 T N -1.248 113.359 114.554 0.088 0.000 3.132 25 T HA 0.286 4.637 4.350 0.000 0.000 0.274 25 T C -0.230 174.503 174.700 0.056 0.000 1.011 25 T CA -0.146 61.966 62.100 0.021 0.000 0.899 25 T CB -0.486 68.371 68.868 -0.019 0.000 1.089 25 T HN 0.450 nan 8.240 nan 0.000 0.543 26 V N 2.413 122.401 119.914 0.123 0.000 2.585 26 V HA 0.493 4.613 4.120 0.000 0.000 0.296 26 V C 0.377 176.513 176.094 0.070 0.000 1.035 26 V CA 0.097 62.351 62.300 -0.077 0.000 1.084 26 V CB 0.942 32.583 31.823 -0.304 0.000 0.953 26 V HN 0.584 nan 8.190 nan 0.000 0.483 27 S N 5.933 121.634 115.700 0.001 0.000 2.572 27 S HA 0.669 5.139 4.470 0.000 0.000 0.274 27 S C -2.260 172.362 174.600 0.036 0.000 1.150 27 S CA -1.039 57.201 58.200 0.066 0.000 0.944 27 S CB 1.799 65.037 63.200 0.063 0.000 1.071 27 S HN 0.757 nan 8.310 nan 0.000 0.479 28 P HA 0.381 nan 4.420 nan 0.000 0.275 28 P C -1.175 176.217 177.300 0.153 0.000 1.270 28 P CA -0.384 62.777 63.100 0.102 0.000 0.791 28 P CB 0.283 32.020 31.700 0.062 0.000 1.089 29 F N -0.561 119.417 119.950 0.047 0.000 2.520 29 F HA 0.438 4.965 4.527 0.000 0.000 0.322 29 F C 0.955 176.779 175.800 0.039 0.000 1.103 29 F CA -0.230 57.789 58.000 0.032 0.000 0.926 29 F CB 2.169 41.258 39.000 0.147 0.000 1.154 29 F HN 0.296 nan 8.300 nan 0.000 0.453 30 S N 3.299 118.454 115.700 -0.907 0.000 2.979 30 S HA 0.308 4.779 4.470 0.000 0.000 0.243 30 S C -0.574 173.486 174.600 -0.900 0.000 1.036 30 S CA 0.552 58.364 58.200 -0.648 0.000 0.846 30 S CB -0.263 62.730 63.200 -0.345 0.000 0.806 30 S HN 0.854 nan 8.310 nan 0.000 0.568 31 N N 0.058 118.099 118.700 -1.098 0.000 2.823 31 N HA 0.493 5.233 4.740 0.000 0.000 0.251 31 N C -1.772 173.443 175.510 -0.491 0.000 1.392 31 N CA -0.929 51.719 53.050 -0.671 0.000 0.864 31 N CB 1.122 39.446 38.487 -0.272 0.000 1.481 31 N HN 0.200 nan 8.380 nan 0.000 0.508 32 L N 0.546 121.702 121.223 -0.111 0.000 2.365 32 L HA 0.645 4.986 4.340 0.000 0.000 0.273 32 L C -1.079 175.708 176.870 -0.138 0.000 1.000 32 L CA -0.427 54.354 54.840 -0.098 0.000 0.819 32 L CB 1.387 43.498 42.059 0.087 0.000 1.284 32 L HN 0.875 nan 8.230 nan 0.000 0.418 33 R N 3.559 123.873 120.500 -0.309 0.000 2.744 33 R HA 0.516 4.856 4.340 0.000 0.000 0.279 33 R C -1.794 174.243 176.300 -0.439 0.000 0.977 33 R CA -0.622 55.323 56.100 -0.259 0.000 0.906 33 R CB 1.809 31.939 30.300 -0.282 0.000 1.197 33 R HN 0.504 nan 8.270 nan 0.000 0.463 34 W N 1.632 122.870 121.300 -0.103 0.000 2.475 34 W HA 0.406 5.066 4.660 0.001 0.000 0.317 34 W C -0.794 175.790 176.519 0.108 0.000 1.046 34 W CA -0.367 56.953 57.345 -0.041 0.000 1.215 34 W CB 1.179 30.661 29.460 0.036 0.000 1.335 34 W HN 0.350 nan 8.180 nan 0.000 0.471 35 Y N 2.070 122.508 120.300 0.229 0.000 2.446 35 Y HA 0.412 4.962 4.550 0.000 0.000 0.338 35 Y C 0.021 175.960 175.900 0.065 0.000 1.055 35 Y CA -2.614 55.555 58.100 0.116 0.000 1.101 35 Y CB 1.739 40.249 38.460 0.083 0.000 1.221 35 Y HN 0.250 nan 8.280 nan 0.000 0.460 36 K N 2.411 122.854 120.400 0.072 0.000 2.274 36 K HA 0.390 4.710 4.320 0.000 0.000 0.262 36 K C -1.131 175.349 176.600 -0.199 0.000 0.961 36 K CA -0.600 55.522 56.287 -0.275 0.000 0.833 36 K CB 1.074 33.358 32.500 -0.360 0.000 1.102 36 K HN 0.808 nan 8.250 nan 0.000 0.436 37 Q N 4.130 123.782 119.800 -0.247 0.000 2.327 37 Q HA 0.189 4.529 4.340 0.000 0.000 0.270 37 Q C -1.202 174.711 176.000 -0.146 0.000 1.022 37 Q CA -0.811 54.911 55.803 -0.135 0.000 0.773 37 Q CB 1.320 30.027 28.738 -0.052 0.000 1.251 37 Q HN 0.625 nan 8.270 nan 0.000 0.457 38 D N 2.488 122.827 120.400 -0.100 0.000 2.304 38 D HA 0.103 4.743 4.640 0.000 0.000 0.247 38 D C -0.327 175.951 176.300 -0.035 0.000 1.089 38 D CA 0.067 54.029 54.000 -0.062 0.000 0.910 38 D CB 1.317 42.095 40.800 -0.036 0.000 1.199 38 D HN 0.501 nan 8.370 nan 0.000 0.426 39 T N 0.895 115.440 114.554 -0.015 0.000 2.822 39 T HA 0.312 4.662 4.350 0.000 0.000 0.288 39 T C 1.325 176.024 174.700 -0.002 0.000 0.991 39 T CA 0.837 62.937 62.100 -0.001 0.000 1.176 39 T CB 0.256 69.134 68.868 0.017 0.000 0.951 39 T HN 0.641 nan 8.240 nan 0.000 0.526 40 G N 3.096 111.892 108.800 -0.006 0.000 2.157 40 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 40 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 40 G C 0.141 175.033 174.900 -0.015 0.000 0.979 40 G CA 0.037 45.133 45.100 -0.007 0.000 0.650 40 G HN 0.729 nan 8.290 nan 0.000 0.529 41 R N -0.713 119.773 120.500 -0.022 0.000 2.888 41 R HA 0.622 4.963 4.340 0.000 0.000 0.264 41 R C 0.720 176.995 176.300 -0.041 0.000 1.045 41 R CA -0.211 55.871 56.100 -0.030 0.000 0.962 41 R CB 1.174 31.456 30.300 -0.029 0.000 1.210 41 R HN 0.390 nan 8.270 nan 0.000 0.479 42 G N 1.893 110.664 108.800 -0.048 0.000 2.398 42 G HA2 0.263 4.223 3.960 0.000 0.000 0.246 42 G HA3 0.263 4.223 3.960 0.000 0.000 0.246 42 G C -2.263 172.587 174.900 -0.082 0.000 1.289 42 G CA -0.781 44.281 45.100 -0.064 0.000 0.869 42 G HN 0.273 nan 8.290 nan 0.000 0.543 43 P HA 0.170 nan 4.420 nan 0.000 0.267 43 P C -0.379 176.785 177.300 -0.227 0.000 1.200 43 P CA -0.237 62.792 63.100 -0.119 0.000 0.772 43 P CB 0.970 32.628 31.700 -0.070 0.000 0.855 44 V N 2.184 121.988 119.914 -0.184 0.000 2.495 44 V HA 0.232 4.352 4.120 0.000 0.000 0.298 44 V C 0.465 176.478 176.094 -0.136 0.000 1.031 44 V CA -0.597 61.597 62.300 -0.178 0.000 0.871 44 V CB 1.722 33.500 31.823 -0.075 0.000 0.988 44 V HN 0.525 nan 8.190 nan 0.000 0.432 45 S N 4.041 119.633 115.700 -0.181 0.000 2.509 45 S HA 0.265 4.736 4.470 0.000 0.000 0.287 45 S C 0.909 175.613 174.600 0.172 0.000 1.248 45 S CA -0.178 58.105 58.200 0.138 0.000 1.089 45 S CB 0.018 63.290 63.200 0.119 0.000 0.900 45 S HN 0.575 nan 8.310 nan 0.000 0.496 46 L N 3.876 125.250 121.223 0.252 0.000 2.187 46 L HA 0.205 4.545 4.340 0.000 0.000 0.197 46 L C 1.152 178.141 176.870 0.199 0.000 1.090 46 L CA 0.348 55.299 54.840 0.184 0.000 0.781 46 L CB -0.495 41.643 42.059 0.132 0.000 0.956 46 L HN 0.645 nan 8.230 nan 0.000 0.463 47 T N -1.502 113.198 114.554 0.243 0.000 2.900 47 T HA 0.697 5.047 4.350 0.000 0.000 0.295 47 T C -0.684 174.128 174.700 0.187 0.000 1.044 47 T CA -0.489 61.737 62.100 0.210 0.000 0.995 47 T CB 2.449 71.455 68.868 0.229 0.000 1.072 47 T HN -0.006 nan 8.240 nan 0.000 0.473 48 I N 2.341 122.992 120.570 0.135 0.000 2.468 48 I HA 0.457 4.627 4.170 0.000 0.000 0.285 48 I C -0.518 175.649 176.117 0.084 0.000 1.039 48 I CA -0.837 60.515 61.300 0.087 0.000 1.074 48 I CB 1.817 39.855 38.000 0.064 0.000 1.228 48 I HN 0.472 nan 8.210 nan 0.000 0.436 49 M N 4.912 124.562 119.600 0.082 0.000 2.518 49 M HA 0.505 4.985 4.480 0.000 0.000 0.300 49 M C -0.390 175.978 176.300 0.113 0.000 1.175 49 M CA -0.633 54.732 55.300 0.108 0.000 0.890 49 M CB 2.892 35.580 32.600 0.145 0.000 1.710 49 M HN 0.596 nan 8.290 nan 0.000 0.453 50 T N -2.128 112.507 114.554 0.137 0.000 2.950 50 T HA 0.451 4.801 4.350 0.000 0.000 0.288 50 T C 0.709 175.607 174.700 0.330 0.000 1.035 50 T CA -0.734 61.480 62.100 0.191 0.000 1.028 50 T CB 1.281 70.220 68.868 0.118 0.000 1.109 50 T HN 0.606 nan 8.240 nan 0.000 0.514 51 F N 1.113 121.268 119.950 0.341 0.000 2.101 51 F HA -0.272 4.255 4.527 0.000 0.000 0.298 51 F C 2.609 178.495 175.800 0.144 0.000 1.076 51 F CA 2.438 60.612 58.000 0.291 0.000 1.248 51 F CB -0.197 38.961 39.000 0.264 0.000 0.999 51 F HN 0.624 nan 8.300 nan 0.000 0.488 52 S N -0.944 114.965 115.700 0.350 0.000 2.503 52 S HA 0.007 4.477 4.470 0.000 0.000 0.215 52 S C 0.223 174.901 174.600 0.130 0.000 1.003 52 S CA -0.191 58.152 58.200 0.238 0.000 0.910 52 S CB -0.382 62.939 63.200 0.202 0.000 0.790 52 S HN 0.465 nan 8.310 nan 0.000 0.514 53 E N 2.307 122.579 120.200 0.118 0.000 2.052 53 E HA 0.154 4.504 4.350 0.000 0.000 0.283 53 E C -0.124 176.514 176.600 0.063 0.000 1.071 53 E CA -0.419 56.031 56.400 0.083 0.000 0.851 53 E CB 0.376 30.127 29.700 0.085 0.000 1.066 53 E HN 0.361 nan 8.360 nan 0.000 0.396 54 N N 2.536 121.260 118.700 0.039 0.000 2.463 54 N HA -0.081 4.659 4.740 0.000 0.000 0.181 54 N C 0.059 175.585 175.510 0.027 0.000 1.078 54 N CA 0.311 53.370 53.050 0.016 0.000 0.902 54 N CB 0.635 39.122 38.487 -0.000 0.000 0.970 54 N HN 0.479 nan 8.380 nan 0.000 0.451 55 T N -1.073 113.504 114.554 0.039 0.000 3.395 55 T HA 0.318 4.669 4.350 0.000 0.000 0.330 55 T C -1.753 172.979 174.700 0.052 0.000 1.076 55 T CA -0.901 61.224 62.100 0.041 0.000 1.070 55 T CB 1.100 69.978 68.868 0.018 0.000 1.119 55 T HN -0.092 nan 8.240 nan 0.000 0.462 56 K N 2.187 122.628 120.400 0.068 0.000 2.340 56 K HA 0.789 5.109 4.320 0.000 0.000 0.244 56 K C -0.997 175.646 176.600 0.072 0.000 0.973 56 K CA -0.880 55.452 56.287 0.075 0.000 0.828 56 K CB 2.161 34.720 32.500 0.098 0.000 1.226 56 K HN 0.626 nan 8.250 nan 0.000 0.437 57 S N 1.000 116.743 115.700 0.071 0.000 2.540 57 S HA 0.466 4.936 4.470 0.000 0.000 0.275 57 S C -1.782 172.870 174.600 0.086 0.000 1.123 57 S CA -0.706 57.535 58.200 0.070 0.000 0.907 57 S CB 0.937 64.163 63.200 0.043 0.000 1.081 57 S HN 0.627 nan 8.310 nan 0.000 0.476 58 N N 2.152 120.919 118.700 0.111 0.000 2.629 58 N HA 0.503 5.243 4.740 0.000 0.000 0.277 58 N C 0.356 175.937 175.510 0.118 0.000 1.188 58 N CA 0.865 53.994 53.050 0.132 0.000 0.835 58 N CB 0.941 39.538 38.487 0.183 0.000 1.420 58 N HN 1.042 nan 8.380 nan 0.000 0.542 59 G N 3.198 112.019 108.800 0.034 0.000 2.565 59 G HA2 -0.322 3.638 3.960 0.000 0.000 0.295 59 G HA3 -0.322 3.638 3.960 0.000 0.000 0.295 59 G C -0.141 174.677 174.900 -0.138 0.000 1.165 59 G CA 0.397 45.464 45.100 -0.055 0.000 0.977 59 G HN 0.723 nan 8.290 nan 0.000 0.546 63 T N 2.921 117.517 114.554 0.070 0.000 2.791 63 T HA 0.731 5.081 4.350 0.000 0.000 0.288 63 T C -0.137 174.552 174.700 -0.018 0.000 0.999 63 T CA -0.572 61.552 62.100 0.040 0.000 0.952 63 T CB 1.077 69.966 68.868 0.037 0.000 0.938 63 T HN 0.691 nan 8.240 nan 0.000 0.444 64 A N 3.284 126.102 122.820 -0.004 0.000 2.309 64 A HA 0.685 5.005 4.320 0.000 0.000 0.298 64 A C 0.384 178.000 177.584 0.053 0.000 1.165 64 A CA -0.432 51.596 52.037 -0.014 0.000 0.821 64 A CB 0.414 19.485 19.000 0.119 0.000 1.102 64 A HN 0.672 nan 8.150 nan 0.000 0.500 65 T N 2.326 116.916 114.554 0.060 0.000 2.807 65 T HA 0.527 4.878 4.350 0.000 0.000 0.279 65 T C -0.984 173.778 174.700 0.103 0.000 0.993 65 T CA -0.156 61.979 62.100 0.058 0.000 0.970 65 T CB 0.922 69.797 68.868 0.012 0.000 0.950 65 T HN 0.575 nan 8.240 nan 0.000 0.441 66 L N 3.401 124.664 121.223 0.067 0.000 2.362 66 L HA 0.690 5.030 4.340 0.000 0.000 0.275 66 L C -1.199 175.641 176.870 -0.049 0.000 0.998 66 L CA -0.472 54.392 54.840 0.040 0.000 0.820 66 L CB 1.872 43.965 42.059 0.058 0.000 1.270 66 L HN 0.478 nan 8.230 nan 0.000 0.415 67 D N 3.578 123.919 120.400 -0.099 0.000 2.432 67 D HA 0.485 5.125 4.640 0.000 0.000 0.265 67 D C 0.737 176.850 176.300 -0.313 0.000 1.160 67 D CA 0.260 54.155 54.000 -0.175 0.000 0.911 67 D CB 1.634 42.359 40.800 -0.125 0.000 1.052 67 D HN 0.673 nan 8.370 nan 0.000 0.508 68 A N 3.218 125.726 122.820 -0.521 0.000 1.972 68 A HA -0.160 4.160 4.320 0.000 0.000 0.219 68 A C 1.720 178.906 177.584 -0.663 0.000 1.169 68 A CA 1.214 52.726 52.037 -0.876 0.000 0.635 68 A CB -0.135 17.739 19.000 -1.877 0.000 0.810 68 A HN 0.571 nan 8.150 nan 0.000 0.446 69 D N -0.343 119.798 120.400 -0.431 0.000 2.178 69 D HA -0.110 4.530 4.640 0.000 0.000 0.201 69 D C 1.696 177.897 176.300 -0.165 0.000 0.980 69 D CA 1.933 55.844 54.000 -0.148 0.000 0.842 69 D CB -0.306 40.463 40.800 -0.052 0.000 0.948 69 D HN 0.643 nan 8.370 nan 0.000 0.472 70 T N -1.886 112.536 114.554 -0.221 0.000 3.145 70 T HA 0.166 4.517 4.350 0.000 0.000 0.255 70 T C 0.393 174.884 174.700 -0.349 0.000 1.039 70 T CA -0.454 61.514 62.100 -0.220 0.000 0.928 70 T CB -0.054 68.719 68.868 -0.159 0.000 1.029 70 T HN -0.028 nan 8.240 nan 0.000 0.554 71 K N 0.988 121.080 120.400 -0.513 0.000 4.007 71 K HA -0.219 4.101 4.320 0.000 0.000 0.279 71 K C -0.340 175.759 176.600 -0.836 0.000 0.919 71 K CA 0.394 56.062 56.287 -1.032 0.000 0.800 71 K CB -1.430 30.317 32.500 -1.254 0.000 1.572 71 K HN 0.755 nan 8.250 nan 0.000 0.443 72 Q N 0.551 120.112 119.800 -0.398 0.000 2.320 72 Q HA 0.503 4.843 4.340 0.000 0.000 0.272 72 Q C -1.740 174.263 176.000 0.005 0.000 1.023 72 Q CA -0.617 55.096 55.803 -0.150 0.000 0.855 72 Q CB 2.423 31.080 28.738 -0.135 0.000 1.367 72 Q HN 0.220 nan 8.270 nan 0.000 0.406 73 S N 1.493 117.270 115.700 0.129 0.000 2.570 73 S HA 0.826 5.296 4.470 0.000 0.000 0.286 73 S C -1.460 173.347 174.600 0.345 0.000 1.099 73 S CA -0.326 58.027 58.200 0.254 0.000 0.913 73 S CB 2.166 65.577 63.200 0.352 0.000 1.085 73 S HN 0.514 nan 8.310 nan 0.000 0.480 74 S N 1.704 117.572 115.700 0.279 0.000 2.536 74 S HA 0.682 5.153 4.470 0.000 0.000 0.287 74 S C -1.573 172.929 174.600 -0.164 0.000 1.101 74 S CA -0.522 57.743 58.200 0.109 0.000 0.950 74 S CB 1.426 64.644 63.200 0.030 0.000 1.056 74 S HN 0.677 nan 8.310 nan 0.000 0.481 75 L N 3.654 124.537 121.223 -0.567 0.000 2.319 75 L HA 0.566 4.906 4.340 0.000 0.000 0.281 75 L C -0.917 175.708 176.870 -0.408 0.000 1.005 75 L CA -0.248 54.092 54.840 -0.832 0.000 0.828 75 L CB 1.026 42.038 42.059 -1.746 0.000 1.227 75 L HN 0.774 nan 8.230 nan 0.000 0.415 76 H N 4.713 123.602 119.070 -0.303 0.000 2.467 76 H HA 0.628 5.184 4.556 0.000 0.000 0.326 76 H C -0.982 174.255 175.328 -0.151 0.000 1.094 76 H CA -0.327 55.602 56.048 -0.199 0.000 1.253 76 H CB 1.101 30.783 29.762 -0.134 0.000 1.439 76 H HN 0.590 nan 8.280 nan 0.000 0.479 77 I N 4.905 125.127 120.570 -0.580 0.000 2.362 77 I HA 0.214 4.385 4.170 0.000 0.000 0.289 77 I C -0.169 175.696 176.117 -0.419 0.000 0.994 77 I CA -0.590 60.493 61.300 -0.363 0.000 1.158 77 I CB 1.834 39.679 38.000 -0.258 0.000 1.315 77 I HN 0.562 nan 8.210 nan 0.000 0.451 78 T N 4.495 118.909 114.554 -0.233 0.000 2.907 78 T HA 0.446 4.797 4.350 0.000 0.000 0.284 78 T C 0.553 175.174 174.700 -0.132 0.000 1.004 78 T CA -0.161 61.860 62.100 -0.132 0.000 1.063 78 T CB 1.492 70.330 68.868 -0.050 0.000 0.992 78 T HN 0.827 nan 8.240 nan 0.000 0.483 79 A N 2.852 125.619 122.820 -0.089 0.000 2.312 79 A HA -0.095 4.225 4.320 0.000 0.000 0.286 79 A C 0.917 178.453 177.584 -0.081 0.000 1.425 79 A CA 0.413 52.407 52.037 -0.071 0.000 0.748 79 A CB -2.223 16.743 19.000 -0.057 0.000 1.126 79 A HN 1.348 nan 8.150 nan 0.000 0.368 80 S N 0.340 115.990 115.700 -0.083 0.000 2.558 80 S HA 0.393 4.864 4.470 0.000 0.000 0.291 80 S C 0.137 174.716 174.600 -0.035 0.000 1.306 80 S CA 0.421 58.581 58.200 -0.066 0.000 1.056 80 S CB 0.672 63.834 63.200 -0.064 0.000 0.836 80 S HN 1.469 nan 8.310 nan 0.000 0.504 81 Q N 2.175 121.966 119.800 -0.014 0.000 2.458 81 Q HA 0.512 4.852 4.340 0.000 0.000 0.282 81 Q C 0.643 176.663 176.000 0.034 0.000 1.106 81 Q CA -1.161 54.644 55.803 0.004 0.000 0.814 81 Q CB 1.020 29.757 28.738 -0.002 0.000 1.425 81 Q HN 0.557 nan 8.270 nan 0.000 0.437 82 L N 0.812 122.057 121.223 0.037 0.000 2.064 82 L HA -0.304 4.036 4.340 0.000 0.000 0.216 82 L C 2.521 179.434 176.870 0.072 0.000 1.077 82 L CA 2.226 57.100 54.840 0.057 0.000 0.766 82 L CB -0.881 41.207 42.059 0.047 0.000 0.890 82 L HN 0.934 nan 8.230 nan 0.000 0.435 83 S N -1.233 114.508 115.700 0.069 0.000 2.469 83 S HA -0.177 4.293 4.470 0.000 0.000 0.238 83 S C 1.373 176.051 174.600 0.130 0.000 0.998 83 S CA 1.265 59.516 58.200 0.084 0.000 0.957 83 S CB -0.448 62.797 63.200 0.075 0.000 0.764 83 S HN 0.419 nan 8.310 nan 0.000 0.514 84 D N 1.736 122.231 120.400 0.159 0.000 2.348 84 D HA 0.087 4.727 4.640 0.000 0.000 0.216 84 D C 0.169 176.628 176.300 0.265 0.000 0.970 84 D CA 0.356 54.518 54.000 0.270 0.000 0.889 84 D CB -0.286 40.650 40.800 0.226 0.000 0.912 84 D HN 0.354 nan 8.370 nan 0.000 0.524 85 S N 0.540 116.332 115.700 0.153 0.000 2.546 85 S HA 0.398 4.868 4.470 0.000 0.000 0.290 85 S C 0.347 174.999 174.600 0.087 0.000 1.262 85 S CA -0.059 58.213 58.200 0.120 0.000 1.083 85 S CB 0.648 63.900 63.200 0.088 0.000 0.859 85 S HN 0.388 nan 8.310 nan 0.000 0.495 86 A N 2.832 125.698 122.820 0.077 0.000 2.441 86 A HA 0.601 4.921 4.320 0.000 0.000 0.295 86 A C -0.629 176.898 177.584 -0.096 0.000 0.992 86 A CA -0.716 51.271 52.037 -0.083 0.000 0.603 86 A CB 0.279 19.107 19.000 -0.285 0.000 1.385 86 A HN 0.608 nan 8.150 nan 0.000 0.470 87 S N -0.590 115.000 115.700 -0.183 0.000 2.480 87 S HA 0.712 5.182 4.470 0.000 0.000 0.286 87 S C -1.429 173.044 174.600 -0.211 0.000 1.180 87 S CA -0.142 58.020 58.200 -0.063 0.000 1.075 87 S CB 0.098 63.296 63.200 -0.003 0.000 0.996 87 S HN 0.595 nan 8.310 nan 0.000 0.487 88 Y N 4.700 125.076 120.300 0.127 0.000 2.334 88 Y HA 0.498 5.048 4.550 0.000 0.000 0.336 88 Y C 0.242 176.309 175.900 0.278 0.000 0.960 88 Y CA -0.991 57.234 58.100 0.207 0.000 1.164 88 Y CB 0.996 39.566 38.460 0.183 0.000 1.155 88 Y HN 0.449 nan 8.280 nan 0.000 0.478 89 I N 3.056 123.829 120.570 0.339 0.000 2.377 89 I HA 0.212 4.382 4.170 0.000 0.000 0.293 89 I C -0.077 175.968 176.117 -0.119 0.000 0.987 89 I CA -0.707 60.688 61.300 0.157 0.000 1.185 89 I CB 1.243 39.368 38.000 0.208 0.000 1.341 89 I HN 0.610 nan 8.210 nan 0.000 0.455 90 c N 7.871 126.219 118.600 -0.420 0.000 2.369 90 c HA 0.716 5.286 4.570 0.000 0.000 0.358 90 c C 0.269 173.970 174.090 -0.649 0.000 1.274 90 c CA -0.190 55.596 56.329 -0.904 0.000 1.935 90 c CB 0.158 42.105 42.510 -0.939 0.000 2.431 90 c HN 0.671 nan 8.230 nan 0.000 0.545 91 V N 5.794 125.245 119.914 -0.772 0.000 2.709 91 V HA 0.856 4.976 4.120 0.000 0.000 0.308 91 V C -0.938 174.828 176.094 -0.548 0.000 1.062 91 V CA -0.382 61.461 62.300 -0.762 0.000 0.901 91 V CB 1.541 32.635 31.823 -1.216 0.000 1.003 91 V HN 0.651 nan 8.190 nan 0.000 0.425 92 V N 3.556 123.242 119.914 -0.381 0.000 2.495 92 V HA 0.628 4.748 4.120 0.000 0.000 0.298 92 V C 0.355 176.360 176.094 -0.148 0.000 1.031 92 V CA -0.171 61.957 62.300 -0.287 0.000 0.871 92 V CB 1.722 33.362 31.823 -0.306 0.000 0.988 92 V HN 1.102 nan 8.190 nan 0.000 0.432 93 S N 1.730 117.288 115.700 -0.236 0.000 2.541 93 S HA 0.293 4.764 4.470 0.000 0.000 0.283 93 S C 0.772 175.268 174.600 -0.174 0.000 1.196 93 S CA -0.511 57.599 58.200 -0.149 0.000 1.062 93 S CB 1.133 64.214 63.200 -0.199 0.000 1.009 93 S HN 0.928 nan 8.310 nan 0.000 0.502 94 D N 3.853 124.256 120.400 0.005 0.000 2.240 94 D HA 0.062 4.702 4.640 0.000 0.000 0.206 94 D C 0.322 176.587 176.300 -0.057 0.000 0.963 94 D CA 0.635 54.629 54.000 -0.009 0.000 0.863 94 D CB 0.096 40.970 40.800 0.122 0.000 0.973 94 D HN 0.306 nan 8.370 nan 0.000 0.501 95 R N -0.879 119.589 120.500 -0.053 0.000 2.686 95 R HA 0.641 4.981 4.340 0.000 0.000 0.283 95 R C 0.054 176.308 176.300 -0.077 0.000 0.978 95 R CA -0.424 55.641 56.100 -0.058 0.000 0.897 95 R CB 2.408 32.695 30.300 -0.022 0.000 1.192 95 R HN 0.044 nan 8.270 nan 0.000 0.457 96 G N 1.095 109.849 108.800 -0.077 0.000 3.714 96 G HA2 0.375 4.335 3.960 0.000 0.000 0.276 96 G HA3 0.375 4.335 3.960 0.000 0.000 0.276 96 G C -0.360 174.513 174.900 -0.044 0.000 1.058 96 G CA 0.196 45.253 45.100 -0.071 0.000 1.700 96 G HN 0.576 nan 8.290 nan 0.000 0.605 97 S N -1.564 114.114 115.700 -0.036 0.000 2.714 97 S HA 0.381 4.851 4.470 0.000 0.000 0.280 97 S C 1.393 175.981 174.600 -0.021 0.000 1.200 97 S CA 0.386 58.571 58.200 -0.024 0.000 0.900 97 S CB 0.326 63.514 63.200 -0.019 0.000 1.235 97 S HN 0.386 nan 8.310 nan 0.000 0.512 98 T N 0.664 115.209 114.554 -0.015 0.000 2.803 98 T HA -0.116 4.234 4.350 0.000 0.000 0.269 98 T C 1.884 176.576 174.700 -0.014 0.000 1.052 98 T CA 1.868 63.961 62.100 -0.012 0.000 1.136 98 T CB -1.067 67.795 68.868 -0.009 0.000 0.864 98 T HN 1.042 nan 8.240 nan 0.000 0.467 99 L N 0.628 121.843 121.223 -0.013 0.000 2.418 99 L HA 0.481 4.821 4.340 0.000 0.000 0.218 99 L C 1.309 178.171 176.870 -0.012 0.000 1.125 99 L CA 0.099 54.933 54.840 -0.011 0.000 0.835 99 L CB -1.101 40.954 42.059 -0.006 0.000 0.953 99 L HN 0.206 nan 8.230 nan 0.000 0.454 104 L N 2.305 123.356 121.223 -0.286 0.000 2.322 104 L HA 0.548 4.888 4.340 0.000 0.000 0.279 104 L C -1.069 175.573 176.870 -0.381 0.000 1.036 104 L CA -0.695 53.997 54.840 -0.246 0.000 0.807 104 L CB 0.907 42.900 42.059 -0.109 0.000 1.226 104 L HN 0.503 nan 8.230 nan 0.000 0.433 105 Y N 1.980 122.173 120.300 -0.178 0.000 2.326 105 Y HA 0.416 4.966 4.550 0.000 0.000 0.331 105 Y C -0.527 175.256 175.900 -0.196 0.000 0.962 105 Y CA -0.542 57.511 58.100 -0.077 0.000 1.167 105 Y CB 1.196 39.614 38.460 -0.071 0.000 1.148 105 Y HN 0.258 nan 8.280 nan 0.000 0.463 106 F N 1.846 121.814 119.950 0.030 0.000 2.410 106 F HA 0.542 5.070 4.527 0.000 0.000 0.349 106 F C 1.137 176.930 175.800 -0.011 0.000 1.117 106 F CA -0.834 57.151 58.000 -0.025 0.000 1.104 106 F CB 1.100 40.090 39.000 -0.017 0.000 1.122 106 F HN 0.620 nan 8.300 nan 0.000 0.483 107 G N 2.880 111.716 108.800 0.060 0.000 2.664 107 G HA2 0.120 4.081 3.960 0.000 0.000 0.242 107 G HA3 0.120 4.081 3.960 0.000 0.000 0.242 107 G C 0.739 175.707 174.900 0.114 0.000 1.225 107 G CA -0.653 44.478 45.100 0.051 0.000 0.849 107 G HN 0.783 nan 8.290 nan 0.000 0.581 108 R N 0.504 121.058 120.500 0.090 0.000 2.299 108 R HA 0.258 4.598 4.340 0.000 0.000 0.197 108 R C 1.234 177.590 176.300 0.094 0.000 0.971 108 R CA 0.570 56.722 56.100 0.088 0.000 1.030 108 R CB -0.172 30.169 30.300 0.068 0.000 0.932 108 R HN 0.987 nan 8.270 nan 0.000 0.477 109 G N 0.545 109.410 108.800 0.107 0.000 2.692 109 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 109 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 109 G C -0.690 174.298 174.900 0.147 0.000 1.243 109 G CA -0.879 44.304 45.100 0.139 0.000 0.782 109 G HN 0.055 nan 8.290 nan 0.000 0.625 110 T N 1.715 116.393 114.554 0.206 0.000 2.770 110 T HA 0.534 4.884 4.350 0.000 0.000 0.283 110 T C 0.225 175.039 174.700 0.191 0.000 0.988 110 T CA -0.266 61.945 62.100 0.185 0.000 0.957 110 T CB 1.636 70.627 68.868 0.205 0.000 0.930 110 T HN 0.727 nan 8.240 nan 0.000 0.443 111 Q N 2.872 122.746 119.800 0.123 0.000 2.295 111 Q HA 0.496 4.836 4.340 0.000 0.000 0.259 111 Q C -1.180 174.876 176.000 0.094 0.000 0.976 111 Q CA -0.525 55.342 55.803 0.106 0.000 0.923 111 Q CB 0.494 29.270 28.738 0.064 0.000 1.185 111 Q HN 0.509 nan 8.270 nan 0.000 0.410 112 L N 3.851 125.161 121.223 0.145 0.000 2.305 112 L HA 0.603 4.943 4.340 0.000 0.000 0.284 112 L C -0.982 175.912 176.870 0.040 0.000 1.013 112 L CA 0.178 55.071 54.840 0.088 0.000 0.819 112 L CB 1.973 44.125 42.059 0.156 0.000 1.227 112 L HN 0.596 nan 8.230 nan 0.000 0.417 113 T N 4.536 119.044 114.554 -0.076 0.000 2.797 113 T HA 0.582 4.932 4.350 0.000 0.000 0.279 113 T C -0.689 173.892 174.700 -0.199 0.000 0.991 113 T CA -0.388 61.632 62.100 -0.133 0.000 0.979 113 T CB 1.498 70.212 68.868 -0.256 0.000 0.943 113 T HN 0.337 nan 8.240 nan 0.000 0.444 114 V N 4.282 124.153 119.914 -0.072 0.000 2.334 114 V HA 0.355 4.475 4.120 0.000 0.000 0.281 114 V C -0.610 175.555 176.094 0.118 0.000 1.016 114 V CA -1.059 61.224 62.300 -0.028 0.000 0.832 114 V CB 0.641 32.480 31.823 0.026 0.000 0.999 114 V HN 0.756 nan 8.190 nan 0.000 0.439 115 W N 5.948 127.248 121.300 -0.001 0.000 2.283 115 W HA 0.467 5.127 4.660 0.000 0.000 0.341 115 W C -2.134 174.360 176.519 -0.041 0.000 1.206 115 W CA -2.817 54.518 57.345 -0.017 0.000 1.294 115 W CB 0.493 29.950 29.460 -0.005 0.000 1.154 115 W HN 0.269 nan 8.180 nan 0.000 0.613 116 P HA -0.008 nan 4.420 nan 0.000 0.278 116 P C -0.428 176.877 177.300 0.008 0.000 1.238 116 P CA -0.123 62.984 63.100 0.011 0.000 0.794 116 P CB 1.169 32.806 31.700 -0.104 0.000 0.955 117 D N 2.803 123.194 120.400 -0.014 0.000 2.456 117 D HA 0.243 4.883 4.640 0.000 0.000 0.219 117 D C -0.268 175.995 176.300 -0.062 0.000 1.126 117 D CA -0.356 53.636 54.000 -0.014 0.000 0.890 117 D CB -0.504 40.294 40.800 -0.003 0.000 1.025 117 D HN 0.214 nan 8.370 nan 0.000 0.511 118 I N 4.683 125.206 120.570 -0.079 0.000 2.282 118 I HA 0.038 4.208 4.170 0.000 0.000 0.290 118 I C 1.415 177.494 176.117 -0.064 0.000 1.090 118 I CA -0.551 60.679 61.300 -0.116 0.000 1.231 118 I CB 1.332 39.227 38.000 -0.175 0.000 1.434 118 I HN 0.216 nan 8.210 nan 0.000 0.487 119 Q N 3.363 123.133 119.800 -0.050 0.000 2.124 119 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 119 Q C 0.151 176.145 176.000 -0.011 0.000 0.977 119 Q CA 1.344 57.134 55.803 -0.021 0.000 0.850 119 Q CB -0.062 28.669 28.738 -0.012 0.000 0.901 119 Q HN 0.570 nan 8.270 nan 0.000 0.429 120 N N 1.353 120.045 118.700 -0.013 0.000 2.904 120 N HA 0.231 4.971 4.740 0.000 0.000 0.257 120 N C -2.534 172.979 175.510 0.004 0.000 1.363 120 N CA -0.993 52.062 53.050 0.008 0.000 0.856 120 N CB 1.349 39.855 38.487 0.032 0.000 1.166 120 N HN 0.094 nan 8.380 nan 0.000 0.499 121 P HA 0.205 nan 4.420 nan 0.000 0.275 121 P C -0.460 176.852 177.300 0.020 0.000 1.227 121 P CA 0.025 63.120 63.100 -0.009 0.000 0.781 121 P CB 1.466 33.168 31.700 0.003 0.000 0.906 122 D N 3.002 123.416 120.400 0.023 0.000 2.739 122 D HA 0.212 4.852 4.640 0.000 0.000 0.335 122 D C -2.387 173.949 176.300 0.060 0.000 1.216 122 D CA -2.042 51.980 54.000 0.037 0.000 0.808 122 D CB 0.357 41.175 40.800 0.029 0.000 1.121 122 D HN 0.172 nan 8.370 nan 0.000 0.499 123 P HA 0.342 nan 4.420 nan 0.000 0.267 123 P C -0.848 176.537 177.300 0.142 0.000 1.205 123 P CA -0.131 63.070 63.100 0.167 0.000 0.765 123 P CB 1.374 33.235 31.700 0.268 0.000 0.828 124 A N 3.023 125.905 122.820 0.104 0.000 2.594 124 A HA 0.576 4.897 4.320 0.000 0.000 0.295 124 A C -1.332 176.055 177.584 -0.329 0.000 1.071 124 A CA -0.595 51.345 52.037 -0.163 0.000 0.685 124 A CB 1.514 20.380 19.000 -0.223 0.000 1.285 124 A HN 0.251 nan 8.150 nan 0.000 0.405 125 V N 2.043 121.527 119.914 -0.717 0.000 2.378 125 V HA 0.480 4.600 4.120 0.000 0.000 0.288 125 V C -1.370 174.424 176.094 -0.500 0.000 1.016 125 V CA -0.306 61.664 62.300 -0.550 0.000 0.840 125 V CB 0.620 32.005 31.823 -0.729 0.000 0.994 125 V HN 0.717 nan 8.190 nan 0.000 0.431 126 Y N 2.510 122.863 120.300 0.088 0.000 2.377 126 Y HA 0.588 5.138 4.550 0.000 0.000 0.339 126 Y C 0.273 176.258 175.900 0.142 0.000 1.011 126 Y CA -0.931 57.238 58.100 0.115 0.000 1.093 126 Y CB 1.751 40.289 38.460 0.130 0.000 1.201 126 Y HN 0.644 nan 8.280 nan 0.000 0.455 127 Q N 3.182 123.151 119.800 0.283 0.000 2.296 127 Q HA 0.450 4.790 4.340 0.000 0.000 0.257 127 Q C -1.577 174.544 176.000 0.201 0.000 0.942 127 Q CA -0.093 55.837 55.803 0.212 0.000 0.939 127 Q CB 0.461 29.285 28.738 0.143 0.000 1.198 127 Q HN 0.732 nan 8.270 nan 0.000 0.429 128 L N 3.357 124.696 121.223 0.193 0.000 2.456 128 L HA 0.469 4.810 4.340 0.000 0.000 0.257 128 L C 0.603 177.541 176.870 0.114 0.000 1.162 128 L CA -0.888 54.037 54.840 0.143 0.000 0.808 128 L CB 0.709 42.851 42.059 0.138 0.000 1.136 128 L HN 0.678 nan 8.230 nan 0.000 0.466 129 R N 0.427 120.975 120.500 0.081 0.000 2.543 129 R HA 0.092 4.433 4.340 0.000 0.000 0.277 129 R C -0.801 175.539 176.300 0.066 0.000 1.074 129 R CA -0.633 55.507 56.100 0.066 0.000 1.076 129 R CB 0.297 30.624 30.300 0.045 0.000 0.993 129 R HN 0.413 nan 8.270 nan 0.000 0.459 130 D N 0.749 121.188 120.400 0.065 0.000 2.390 130 D HA 0.000 4.640 4.640 0.000 0.000 0.249 130 D C 0.038 176.363 176.300 0.041 0.000 1.144 130 D CA 0.401 54.438 54.000 0.062 0.000 0.880 130 D CB 1.264 42.103 40.800 0.065 0.000 1.182 130 D HN 0.262 nan 8.370 nan 0.000 0.451 131 S N 1.439 117.158 115.700 0.032 0.000 2.603 131 S HA 0.100 4.571 4.470 0.000 0.000 0.268 131 S C 1.041 175.650 174.600 0.015 0.000 1.317 131 S CA -0.445 57.764 58.200 0.015 0.000 1.012 131 S CB 0.629 63.829 63.200 -0.000 0.000 0.926 131 S HN 0.272 nan 8.310 nan 0.000 0.539 132 K N 1.545 121.951 120.400 0.009 0.000 2.458 132 K HA 0.158 4.478 4.320 0.000 0.000 0.194 132 K C 0.849 177.452 176.600 0.004 0.000 1.024 132 K CA 0.158 56.450 56.287 0.009 0.000 1.108 132 K CB 0.210 32.714 32.500 0.007 0.000 0.846 132 K HN 0.340 nan 8.250 nan 0.000 0.518 133 S N -0.556 115.143 115.700 -0.001 0.000 2.554 133 S HA 0.131 4.601 4.470 0.000 0.000 0.227 133 S C 0.359 174.954 174.600 -0.008 0.000 1.050 133 S CA -0.311 57.885 58.200 -0.007 0.000 0.927 133 S CB 0.819 64.009 63.200 -0.016 0.000 0.859 133 S HN -0.006 nan 8.310 nan 0.000 0.494 134 S N 2.297 117.993 115.700 -0.006 0.000 2.593 134 S HA 0.262 4.732 4.470 0.000 0.000 0.297 134 S C 0.156 174.768 174.600 0.021 0.000 1.112 134 S CA -0.666 57.532 58.200 -0.003 0.000 1.043 134 S CB 1.251 64.437 63.200 -0.022 0.000 1.054 134 S HN 0.473 nan 8.310 nan 0.000 0.516 135 D N 0.995 121.413 120.400 0.031 0.000 2.340 135 D HA 0.038 4.678 4.640 0.000 0.000 0.220 135 D C -0.014 176.330 176.300 0.074 0.000 1.039 135 D CA 0.234 54.264 54.000 0.050 0.000 0.866 135 D CB 0.017 40.845 40.800 0.047 0.000 0.913 135 D HN 0.212 nan 8.370 nan 0.000 0.523 136 K N -0.031 120.413 120.400 0.073 0.000 2.118 136 K HA 0.378 4.699 4.320 0.000 0.000 0.264 136 K C -0.281 176.408 176.600 0.148 0.000 1.000 136 K CA -0.531 55.824 56.287 0.115 0.000 0.929 136 K CB 1.376 33.923 32.500 0.078 0.000 1.021 136 K HN -0.048 nan 8.250 nan 0.000 0.463 137 S N 1.633 117.470 115.700 0.229 0.000 2.552 137 S HA 0.408 4.878 4.470 0.000 0.000 0.314 137 S C -1.046 173.818 174.600 0.440 0.000 1.099 137 S CA -0.772 57.624 58.200 0.327 0.000 1.070 137 S CB 0.812 64.287 63.200 0.458 0.000 0.998 137 S HN 0.263 nan 8.310 nan 0.000 0.474 138 V N 4.969 125.093 119.914 0.350 0.000 2.409 138 V HA 0.513 4.633 4.120 0.000 0.000 0.291 138 V C -0.129 176.182 176.094 0.361 0.000 1.020 138 V CA -0.749 61.772 62.300 0.367 0.000 0.848 138 V CB 0.856 32.819 31.823 0.234 0.000 0.990 138 V HN 1.042 nan 8.190 nan 0.000 0.430 139 c N 5.265 124.129 118.600 0.440 0.000 2.470 139 c HA 0.858 5.428 4.570 0.000 0.000 0.341 139 c C -0.240 174.156 174.090 0.511 0.000 1.190 139 c CA -0.737 55.850 56.329 0.430 0.000 1.904 139 c CB 1.331 44.097 42.510 0.428 0.000 2.354 139 c HN 0.804 nan 8.230 nan 0.000 0.509 140 L N 2.357 123.876 121.223 0.493 0.000 2.482 140 L HA 0.621 4.961 4.340 0.000 0.000 0.269 140 L C -1.328 175.761 176.870 0.364 0.000 0.967 140 L CA -0.173 54.941 54.840 0.457 0.000 0.851 140 L CB 0.957 43.230 42.059 0.355 0.000 1.242 140 L HN 0.626 nan 8.230 nan 0.000 0.404 141 F N 4.580 124.529 119.950 -0.002 0.000 2.391 141 F HA 0.761 5.288 4.527 0.000 0.000 0.359 141 F C -0.125 175.740 175.800 0.109 0.000 1.122 141 F CA -0.097 57.724 58.000 -0.298 0.000 1.120 141 F CB 1.029 39.350 39.000 -1.132 0.000 1.142 141 F HN 0.653 nan 8.300 nan 0.000 0.483 142 T N 3.761 118.325 114.554 0.016 0.000 2.864 142 T HA 0.381 4.732 4.350 0.000 0.000 0.299 142 T C -0.827 173.754 174.700 -0.198 0.000 1.166 142 T CA -0.351 61.673 62.100 -0.126 0.000 1.007 142 T CB 1.038 69.945 68.868 0.065 0.000 1.219 142 T HN 0.566 nan 8.240 nan 0.000 0.506 143 D N 0.278 120.453 120.400 -0.376 0.000 3.041 143 D HA -0.136 4.505 4.640 0.000 0.000 0.220 143 D C -0.175 175.969 176.300 -0.259 0.000 1.157 143 D CA 1.292 55.136 54.000 -0.261 0.000 0.876 143 D CB -2.028 38.764 40.800 -0.013 0.000 1.107 143 D HN 0.501 nan 8.370 nan 0.000 0.422 144 F N 0.562 120.310 119.950 -0.337 0.000 2.371 144 F HA 0.467 4.994 4.527 0.000 0.000 0.329 144 F C 0.982 176.641 175.800 -0.235 0.000 1.107 144 F CA -1.410 56.420 58.000 -0.283 0.000 1.137 144 F CB 0.595 39.340 39.000 -0.424 0.000 1.214 144 F HN -0.191 nan 8.300 nan 0.000 0.536 145 D N 0.657 121.077 120.400 0.034 0.000 2.358 145 D HA 0.044 4.684 4.640 0.000 0.000 0.244 145 D C 0.583 176.877 176.300 -0.010 0.000 1.163 145 D CA -0.421 53.556 54.000 -0.039 0.000 0.945 145 D CB 1.360 42.160 40.800 0.000 0.000 1.152 145 D HN 0.594 nan 8.370 nan 0.000 0.451 146 S N -0.087 115.563 115.700 -0.084 0.000 2.507 146 S HA -0.142 4.328 4.470 0.000 0.000 0.235 146 S C 1.658 176.175 174.600 -0.138 0.000 0.988 146 S CA 0.587 58.668 58.200 -0.199 0.000 0.944 146 S CB -0.184 62.993 63.200 -0.039 0.000 0.762 146 S HN 0.494 nan 8.310 nan 0.000 0.526 147 Q N 0.753 120.563 119.800 0.016 0.000 2.224 147 Q HA -0.013 4.327 4.340 0.000 0.000 0.203 147 Q C 0.211 176.223 176.000 0.020 0.000 0.970 147 Q CA 0.654 56.492 55.803 0.059 0.000 0.865 147 Q CB -0.170 28.612 28.738 0.072 0.000 0.922 147 Q HN 0.395 nan 8.270 nan 0.000 0.445 148 T N 2.158 116.718 114.554 0.010 0.000 2.919 148 T HA 0.153 4.503 4.350 0.000 0.000 0.302 148 T C -0.335 174.294 174.700 -0.119 0.000 1.031 148 T CA -0.140 61.933 62.100 -0.046 0.000 1.127 148 T CB 0.337 69.143 68.868 -0.104 0.000 0.952 148 T HN 0.226 nan 8.240 nan 0.000 0.540 149 N N 1.050 119.692 118.700 -0.096 0.000 2.354 149 N HA 0.498 5.238 4.740 0.000 0.000 0.287 149 N C -1.254 174.224 175.510 -0.053 0.000 1.016 149 N CA -0.843 52.172 53.050 -0.059 0.000 0.871 149 N CB 1.692 40.192 38.487 0.022 0.000 1.299 149 N HN 0.255 nan 8.380 nan 0.000 0.482 150 V N 1.251 121.152 119.914 -0.022 0.000 2.385 150 V HA 0.291 4.412 4.120 0.000 0.000 0.269 150 V C 0.237 176.388 176.094 0.095 0.000 1.043 150 V CA -0.437 61.896 62.300 0.055 0.000 0.906 150 V CB 0.967 32.867 31.823 0.127 0.000 0.995 150 V HN 0.734 nan 8.190 nan 0.000 0.467 151 S N 4.048 119.803 115.700 0.091 0.000 2.525 151 S HA 0.444 4.914 4.470 0.000 0.000 0.278 151 S C -0.168 174.470 174.600 0.063 0.000 1.234 151 S CA -0.609 57.632 58.200 0.067 0.000 1.058 151 S CB 1.028 64.253 63.200 0.041 0.000 0.983 151 S HN 0.769 nan 8.310 nan 0.000 0.495 152 Q N 1.936 121.758 119.800 0.038 0.000 2.354 152 Q HA 0.368 4.708 4.340 0.000 0.000 0.244 152 Q C -0.423 175.547 176.000 -0.049 0.000 0.969 152 Q CA 0.235 56.038 55.803 -0.000 0.000 0.885 152 Q CB 1.202 29.945 28.738 0.007 0.000 1.241 152 Q HN 0.570 nan 8.270 nan 0.000 0.461 153 S N 0.965 116.599 115.700 -0.110 0.000 2.437 153 S HA 0.229 4.699 4.470 0.000 0.000 0.305 153 S C 0.315 174.809 174.600 -0.178 0.000 1.109 153 S CA -0.608 57.503 58.200 -0.148 0.000 1.099 153 S CB 0.390 63.470 63.200 -0.200 0.000 1.004 153 S HN 0.501 nan 8.310 nan 0.000 0.475 154 K N 2.262 122.579 120.400 -0.138 0.000 2.432 154 K HA 0.026 4.347 4.320 0.000 0.000 0.196 154 K C -0.465 176.031 176.600 -0.173 0.000 1.038 154 K CA 0.267 56.474 56.287 -0.133 0.000 0.986 154 K CB -0.162 32.287 32.500 -0.085 0.000 0.782 154 K HN 0.572 nan 8.250 nan 0.000 0.485 155 D N 1.771 122.050 120.400 -0.201 0.000 2.426 155 D HA -0.052 4.589 4.640 0.000 0.000 0.261 155 D C 0.976 177.058 176.300 -0.363 0.000 1.245 155 D CA 0.248 54.110 54.000 -0.230 0.000 0.917 155 D CB 0.842 41.514 40.800 -0.213 0.000 1.123 155 D HN 0.078 nan 8.370 nan 0.000 0.508 156 S N 1.394 116.910 115.700 -0.307 0.000 2.595 156 S HA -0.117 4.353 4.470 0.000 0.000 0.235 156 S C 0.851 175.123 174.600 -0.546 0.000 0.974 156 S CA 0.444 58.411 58.200 -0.388 0.000 0.942 156 S CB 0.225 63.318 63.200 -0.179 0.000 0.766 156 S HN 0.336 nan 8.310 nan 0.000 0.536 157 D N 0.696 120.807 120.400 -0.480 0.000 2.388 157 D HA 0.177 4.817 4.640 0.000 0.000 0.208 157 D C -0.133 175.821 176.300 -0.576 0.000 1.035 157 D CA 0.333 54.091 54.000 -0.403 0.000 0.875 157 D CB 0.664 41.341 40.800 -0.205 0.000 0.984 157 D HN 0.316 nan 8.370 nan 0.000 0.508 158 V N 2.414 121.933 119.914 -0.658 0.000 2.311 158 V HA 0.227 4.347 4.120 0.000 0.000 0.275 158 V C -0.805 174.809 176.094 -0.800 0.000 1.022 158 V CA -0.768 61.133 62.300 -0.665 0.000 0.830 158 V CB 0.138 31.719 31.823 -0.403 0.000 1.012 158 V HN -0.045 nan 8.190 nan 0.000 0.452 159 Y N 4.814 124.617 120.300 -0.827 0.000 2.323 159 Y HA 0.680 5.230 4.550 0.000 0.000 0.331 159 Y C 0.281 175.665 175.900 -0.860 0.000 1.092 159 Y CA -0.738 56.784 58.100 -0.962 0.000 1.150 159 Y CB 1.294 38.787 38.460 -1.612 0.000 1.200 159 Y HN 0.442 nan 8.280 nan 0.000 0.472 160 I N 2.864 123.220 120.570 -0.357 0.000 2.499 160 I HA 0.281 4.451 4.170 0.000 0.000 0.288 160 I C -0.087 176.038 176.117 0.014 0.000 1.048 160 I CA -0.882 60.323 61.300 -0.158 0.000 1.062 160 I CB 2.257 40.182 38.000 -0.125 0.000 1.238 160 I HN 0.657 nan 8.210 nan 0.000 0.426 161 T N 0.395 115.053 114.554 0.174 0.000 2.847 161 T HA 0.278 4.628 4.350 0.000 0.000 0.279 161 T C -0.194 174.636 174.700 0.216 0.000 0.984 161 T CA -0.617 61.621 62.100 0.230 0.000 0.988 161 T CB 1.820 70.880 68.868 0.319 0.000 1.040 161 T HN 0.427 nan 8.240 nan 0.000 0.528 162 D N 0.195 120.707 120.400 0.186 0.000 2.354 162 D HA 0.186 4.826 4.640 0.000 0.000 0.247 162 D C 0.140 176.551 176.300 0.186 0.000 1.138 162 D CA -0.638 53.466 54.000 0.173 0.000 0.958 162 D CB 0.906 41.796 40.800 0.149 0.000 1.144 162 D HN 0.755 nan 8.370 nan 0.000 0.458 163 K N 0.121 120.622 120.400 0.169 0.000 2.451 163 K HA 0.192 4.512 4.320 0.000 0.000 0.280 163 K C -0.746 175.911 176.600 0.096 0.000 1.020 163 K CA -0.408 55.975 56.287 0.161 0.000 1.008 163 K CB 0.449 33.043 32.500 0.156 0.000 0.917 163 K HN 0.182 nan 8.250 nan 0.000 0.478 164 C N 3.742 123.080 119.300 0.063 0.000 2.455 164 C HA 0.503 4.964 4.460 0.000 0.000 0.320 164 C C -0.679 174.289 174.990 -0.036 0.000 1.226 164 C CA -0.556 58.486 59.018 0.040 0.000 1.569 164 C CB 1.240 29.020 27.740 0.065 0.000 2.200 164 C HN 0.715 nan 8.230 nan 0.000 0.491 165 V N 6.435 126.335 119.914 -0.024 0.000 2.435 165 V HA 0.547 4.667 4.120 0.000 0.000 0.290 165 V C -0.136 175.934 176.094 -0.041 0.000 1.030 165 V CA -0.467 61.793 62.300 -0.067 0.000 0.881 165 V CB 1.401 33.207 31.823 -0.028 0.000 0.983 165 V HN 0.808 nan 8.190 nan 0.000 0.445 166 L N 3.331 124.513 121.223 -0.069 0.000 2.381 166 L HA 0.815 5.155 4.340 0.000 0.000 0.268 166 L C -1.584 175.263 176.870 -0.038 0.000 0.997 166 L CA -0.350 54.471 54.840 -0.031 0.000 0.818 166 L CB 2.305 44.355 42.059 -0.014 0.000 1.310 166 L HN 0.679 nan 8.230 nan 0.000 0.416 167 D N 5.391 125.789 120.400 -0.004 0.000 2.505 167 D HA 0.355 4.996 4.640 0.000 0.000 0.250 167 D C -0.891 175.434 176.300 0.042 0.000 1.164 167 D CA -0.241 53.760 54.000 0.003 0.000 0.870 167 D CB 1.521 42.318 40.800 -0.005 0.000 1.160 167 D HN 0.576 nan 8.370 nan 0.000 0.549 168 M N 4.296 123.952 119.600 0.093 0.000 2.435 168 M HA 0.284 4.765 4.480 0.000 0.000 0.344 168 M C 1.487 177.832 176.300 0.075 0.000 1.329 168 M CA -0.322 55.036 55.300 0.097 0.000 1.320 168 M CB 0.903 33.593 32.600 0.151 0.000 1.309 168 M HN 0.193 nan 8.290 nan 0.000 0.451 169 R N 0.311 120.836 120.500 0.042 0.000 2.127 169 R HA -0.128 4.212 4.340 0.000 0.000 0.238 169 R C 2.308 178.625 176.300 0.028 0.000 1.134 169 R CA 1.860 57.977 56.100 0.030 0.000 0.975 169 R CB -0.240 30.071 30.300 0.019 0.000 0.865 169 R HN 0.715 nan 8.270 nan 0.000 0.447 170 S N -0.277 115.438 115.700 0.024 0.000 2.470 170 S HA -0.018 4.452 4.470 0.000 0.000 0.225 170 S C 1.799 176.410 174.600 0.018 0.000 1.006 170 S CA 0.542 58.751 58.200 0.015 0.000 0.934 170 S CB 0.134 63.338 63.200 0.005 0.000 0.778 170 S HN 0.184 nan 8.310 nan 0.000 0.517 171 M N 1.206 120.826 119.600 0.033 0.000 2.441 171 M HA 0.215 4.696 4.480 0.000 0.000 0.244 171 M C 0.098 176.451 176.300 0.087 0.000 1.122 171 M CA 0.242 55.565 55.300 0.039 0.000 1.041 171 M CB 0.115 32.723 32.600 0.013 0.000 1.438 171 M HN 0.203 nan 8.290 nan 0.000 0.484 172 D N 1.070 121.521 120.400 0.084 0.000 2.699 172 D HA -0.238 4.403 4.640 0.000 0.000 0.239 172 D C -1.155 175.222 176.300 0.128 0.000 1.136 172 D CA 0.675 54.721 54.000 0.077 0.000 0.668 172 D CB -0.679 40.149 40.800 0.048 0.000 1.060 172 D HN 0.302 nan 8.370 nan 0.000 0.429 173 F N 0.859 120.791 119.950 -0.030 0.000 2.529 173 F HA 0.504 5.032 4.527 0.000 0.000 0.320 173 F C -0.690 175.082 175.800 -0.046 0.000 1.118 173 F CA -0.625 57.351 58.000 -0.039 0.000 0.915 173 F CB 1.112 40.087 39.000 -0.043 0.000 1.161 173 F HN -0.244 nan 8.300 nan 0.000 0.445 174 K N 3.888 123.849 120.400 -0.732 0.000 2.318 174 K HA 0.741 5.061 4.320 0.000 0.000 0.249 174 K C -1.340 174.785 176.600 -0.792 0.000 0.942 174 K CA -1.028 54.938 56.287 -0.536 0.000 0.808 174 K CB 2.211 34.535 32.500 -0.293 0.000 1.189 174 K HN 0.677 nan 8.250 nan 0.000 0.428 175 S N 1.122 116.542 115.700 -0.467 0.000 2.535 175 S HA 0.396 4.866 4.470 0.000 0.000 0.272 175 S C -1.175 173.207 174.600 -0.363 0.000 1.149 175 S CA -1.126 56.816 58.200 -0.429 0.000 0.888 175 S CB 1.178 64.229 63.200 -0.249 0.000 1.110 175 S HN 0.513 nan 8.310 nan 0.000 0.463 176 N N 1.500 119.862 118.700 -0.563 0.000 2.508 176 N HA 0.744 5.484 4.740 0.000 0.000 0.285 176 N C -0.462 174.642 175.510 -0.677 0.000 1.144 176 N CA -0.335 52.306 53.050 -0.682 0.000 0.978 176 N CB 1.770 39.551 38.487 -1.176 0.000 1.180 176 N HN 0.955 nan 8.380 nan 0.000 0.484 177 S N -1.188 114.308 115.700 -0.339 0.000 2.596 177 S HA 0.872 5.342 4.470 0.000 0.000 0.270 177 S C -1.339 173.361 174.600 0.167 0.000 1.155 177 S CA -0.984 57.166 58.200 -0.083 0.000 0.827 177 S CB 1.894 65.098 63.200 0.006 0.000 1.130 177 S HN 0.696 nan 8.310 nan 0.000 0.467 178 A N 0.794 123.795 122.820 0.302 0.000 2.475 178 A HA 0.841 5.161 4.320 0.000 0.000 0.301 178 A C -1.137 176.762 177.584 0.526 0.000 1.059 178 A CA -0.824 51.453 52.037 0.400 0.000 0.710 178 A CB 1.666 20.948 19.000 0.472 0.000 1.288 178 A HN 1.090 nan 8.150 nan 0.000 0.408 179 V N 0.674 120.894 119.914 0.509 0.000 2.581 179 V HA 0.826 4.947 4.120 0.000 0.000 0.303 179 V C 0.365 176.771 176.094 0.520 0.000 1.041 179 V CA -0.029 62.601 62.300 0.550 0.000 0.907 179 V CB 1.552 33.653 31.823 0.462 0.000 0.994 179 V HN 1.453 nan 8.190 nan 0.000 0.442 180 A N 3.919 127.015 122.820 0.459 0.000 2.435 180 A HA 1.020 5.340 4.320 0.000 0.000 0.304 180 A C -1.494 176.330 177.584 0.400 0.000 1.064 180 A CA -0.604 51.530 52.037 0.162 0.000 0.727 180 A CB 1.669 20.504 19.000 -0.274 0.000 1.284 180 A HN 1.376 nan 8.150 nan 0.000 0.415 181 W N 0.104 121.398 121.300 -0.009 0.000 3.146 181 W HA 0.790 5.450 4.660 0.000 0.000 0.319 181 W C -0.895 175.366 176.519 -0.431 0.000 1.258 181 W CA -0.413 56.857 57.345 -0.126 0.000 1.189 181 W CB 0.908 30.372 29.460 0.006 0.000 1.412 181 W HN 1.088 nan 8.180 nan 0.000 0.567 182 S N 0.147 115.612 115.700 -0.392 0.000 2.547 182 S HA 0.251 4.721 4.470 0.000 0.000 0.270 182 S C 0.088 174.638 174.600 -0.082 0.000 1.150 182 S CA -0.247 57.702 58.200 -0.418 0.000 0.850 182 S CB 0.948 63.536 63.200 -1.020 0.000 1.118 182 S HN 0.750 nan 8.310 nan 0.000 0.461 183 N N 2.111 120.818 118.700 0.011 0.000 2.405 183 N HA 0.003 4.743 4.740 0.000 0.000 0.175 183 N C 0.274 175.815 175.510 0.051 0.000 1.051 183 N CA -0.055 53.032 53.050 0.062 0.000 0.899 183 N CB -0.177 38.357 38.487 0.079 0.000 1.000 183 N HN 0.681 nan 8.380 nan 0.000 0.451 184 K N 0.494 120.906 120.400 0.020 0.000 2.126 184 K HA 0.331 4.651 4.320 0.000 0.000 0.257 184 K C 0.523 177.182 176.600 0.097 0.000 1.007 184 K CA -0.533 55.780 56.287 0.042 0.000 0.928 184 K CB 1.288 33.796 32.500 0.012 0.000 1.013 184 K HN -0.277 nan 8.250 nan 0.000 0.473 185 S N 0.477 116.226 115.700 0.081 0.000 2.383 185 S HA -0.156 4.315 4.470 0.000 0.000 0.227 185 S C 0.635 175.297 174.600 0.103 0.000 1.026 185 S CA 1.397 59.650 58.200 0.088 0.000 0.981 185 S CB -0.361 62.872 63.200 0.055 0.000 0.818 185 S HN 0.846 nan 8.310 nan 0.000 0.472 186 D N 0.408 120.864 120.400 0.093 0.000 2.982 186 D HA 0.161 4.801 4.640 0.000 0.000 0.238 186 D C -0.754 175.646 176.300 0.166 0.000 1.168 186 D CA -0.018 54.034 54.000 0.086 0.000 0.947 186 D CB -0.574 40.255 40.800 0.049 0.000 1.147 186 D HN 0.209 nan 8.370 nan 0.000 0.450 187 F N 0.508 120.455 119.950 -0.006 0.000 2.557 187 F HA 0.628 5.155 4.527 0.000 0.000 0.316 187 F C -1.244 174.563 175.800 0.012 0.000 1.141 187 F CA -0.730 57.267 58.000 -0.005 0.000 0.922 187 F CB 1.331 40.334 39.000 0.005 0.000 1.194 187 F HN 0.014 nan 8.300 nan 0.000 0.443 188 A N 3.779 126.118 122.820 -0.801 0.000 2.539 188 A HA 0.487 4.807 4.320 0.000 0.000 0.296 188 A C 0.039 177.163 177.584 -0.767 0.000 1.073 188 A CA -0.639 50.995 52.037 -0.672 0.000 0.700 188 A CB 0.791 19.621 19.000 -0.283 0.000 1.296 188 A HN 0.953 nan 8.150 nan 0.000 0.405 189 c N 0.521 118.870 118.600 -0.419 0.000 2.425 189 c HA 0.069 4.639 4.570 0.000 0.000 0.277 189 c C 3.083 177.225 174.090 0.087 0.000 1.280 189 c CA 1.418 57.682 56.329 -0.108 0.000 1.744 189 c CB -1.537 41.022 42.510 0.082 0.000 1.989 189 c HN 0.973 nan 8.230 nan 0.000 0.491 190 A N 2.375 125.205 122.820 0.016 0.000 1.903 190 A HA -0.278 4.042 4.320 0.000 0.000 0.219 190 A C 1.829 179.346 177.584 -0.112 0.000 1.191 190 A CA 2.331 54.317 52.037 -0.084 0.000 0.638 190 A CB -1.009 17.856 19.000 -0.226 0.000 0.823 190 A HN 0.914 nan 8.150 nan 0.000 0.451 191 N N -1.325 117.306 118.700 -0.114 0.000 2.236 191 N HA 0.369 5.109 4.740 0.000 0.000 0.196 191 N C 1.502 176.983 175.510 -0.048 0.000 1.114 191 N CA 0.674 53.672 53.050 -0.086 0.000 0.859 191 N CB 0.113 38.542 38.487 -0.097 0.000 0.982 191 N HN 0.335 nan 8.380 nan 0.000 0.493 192 A N 1.049 123.833 122.820 -0.059 0.000 1.940 192 A HA -0.054 4.266 4.320 0.000 0.000 0.219 192 A C 1.267 178.684 177.584 -0.278 0.000 1.176 192 A CA 1.024 52.997 52.037 -0.107 0.000 0.631 192 A CB -0.663 18.248 19.000 -0.149 0.000 0.814 192 A HN 0.377 nan 8.150 nan 0.000 0.446 193 F N -0.766 119.181 119.950 -0.005 0.000 2.704 193 F HA 0.111 4.638 4.527 0.000 0.000 0.304 193 F C 1.656 177.399 175.800 -0.095 0.000 1.094 193 F CA -0.089 57.867 58.000 -0.074 0.000 1.275 193 F CB -0.091 38.782 39.000 -0.212 0.000 1.073 193 F HN 0.087 nan 8.300 nan 0.000 0.586 194 N N 1.166 119.900 118.700 0.057 0.000 2.231 194 N HA -0.360 4.380 4.740 0.000 0.000 0.199 194 N C 1.638 177.144 175.510 -0.006 0.000 0.965 194 N CA 2.061 55.111 53.050 -0.000 0.000 0.919 194 N CB -0.828 37.641 38.487 -0.030 0.000 1.067 194 N HN 0.304 nan 8.380 nan 0.000 0.583 195 N N 0.279 118.976 118.700 -0.005 0.000 2.104 195 N HA -0.074 4.666 4.740 0.000 0.000 0.190 195 N C -0.570 174.944 175.510 0.006 0.000 1.024 195 N CA 0.907 53.953 53.050 -0.007 0.000 0.853 195 N CB -0.108 38.368 38.487 -0.017 0.000 1.008 195 N HN 0.168 nan 8.380 nan 0.000 0.424 196 S N 0.240 115.957 115.700 0.028 0.000 2.565 196 S HA 0.268 4.739 4.470 0.000 0.000 0.276 196 S C 0.301 174.877 174.600 -0.040 0.000 1.326 196 S CA -0.597 57.610 58.200 0.011 0.000 1.045 196 S CB 0.936 64.166 63.200 0.050 0.000 0.918 196 S HN 0.210 nan 8.310 nan 0.000 0.505 197 I N 4.468 125.016 120.570 -0.038 0.000 2.389 197 I HA 0.075 4.246 4.170 0.000 0.000 0.295 197 I C 0.467 176.538 176.117 -0.076 0.000 1.117 197 I CA -0.223 61.051 61.300 -0.043 0.000 1.317 197 I CB -0.229 37.762 38.000 -0.016 0.000 1.431 197 I HN 0.514 nan 8.210 nan 0.000 0.521 198 I N 6.068 126.565 120.570 -0.122 0.000 2.472 198 I HA 0.542 4.713 4.170 0.000 0.000 0.290 198 I C -2.445 173.661 176.117 -0.017 0.000 1.016 198 I CA -2.437 58.773 61.300 -0.151 0.000 1.348 198 I CB -0.041 37.758 38.000 -0.334 0.000 1.417 198 I HN 0.203 nan 8.210 nan 0.000 0.521 199 P HA 0.167 nan 4.420 nan 0.000 0.269 199 P C 0.759 178.094 177.300 0.059 0.000 1.215 199 P CA -0.233 62.905 63.100 0.062 0.000 0.780 199 P CB 0.660 32.418 31.700 0.096 0.000 0.898 200 E N 1.235 121.464 120.200 0.050 0.000 2.169 200 E HA -0.240 4.110 4.350 0.000 0.000 0.202 200 E C 0.574 177.217 176.600 0.071 0.000 1.016 200 E CA 1.657 58.086 56.400 0.049 0.000 0.817 200 E CB -0.118 29.605 29.700 0.039 0.000 0.736 200 E HN 0.630 nan 8.360 nan 0.000 0.462 201 D N 0.181 120.629 120.400 0.081 0.000 2.460 201 D HA -0.001 4.639 4.640 0.000 0.000 0.229 201 D C -0.246 176.127 176.300 0.122 0.000 1.170 201 D CA -0.022 54.036 54.000 0.097 0.000 0.827 201 D CB -0.162 40.688 40.800 0.083 0.000 0.973 201 D HN -0.227 nan 8.370 nan 0.000 0.496 202 T N 1.428 116.055 114.554 0.122 0.000 2.888 202 T HA 0.069 4.420 4.350 0.000 0.000 0.301 202 T C -0.245 174.503 174.700 0.080 0.000 1.001 202 T CA -0.311 61.837 62.100 0.081 0.000 1.147 202 T CB 0.290 69.157 68.868 -0.001 0.000 0.931 202 T HN 0.150 nan 8.240 nan 0.000 0.541 203 F N 4.483 124.338 119.950 -0.158 0.000 2.444 203 F HA 0.464 4.991 4.527 0.000 0.000 0.360 203 F C -0.885 174.707 175.800 -0.346 0.000 1.106 203 F CA -1.260 56.648 58.000 -0.152 0.000 1.170 203 F CB -0.020 38.907 39.000 -0.122 0.000 1.113 203 F HN 0.469 nan 8.300 nan 0.000 0.521 204 F N 7.954 127.501 119.950 -0.671 0.000 2.443 204 F HA 0.368 4.896 4.527 0.000 0.000 0.369 204 F C -1.625 173.774 175.800 -0.668 0.000 1.090 204 F CA -1.663 56.009 58.000 -0.548 0.000 1.129 204 F CB 0.227 39.053 39.000 -0.290 0.000 1.367 204 F HN 0.461 nan 8.300 nan 0.000 0.465 205 P HA 0.000 nan 4.420 nan 0.000 0.216 205 P CA 0.000 62.887 63.100 -0.355 0.000 0.800 205 P CB 0.000 31.639 31.700 -0.101 0.000 0.726