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 1h15_1_B DATA FIRST_RESID 2 DATA SEQUENCE DTRPRFLQQD KYEcHFFNGT ERVRFLHRDI YNQEEDLRFD SDVGEYRAVT DATA SEQUENCE ELGRPDAEYW NSQKDFLEDR RAAVDTYcRH NYGVGESFTV QRRVEPKVTV DATA SEQUENCE YPARTQTLQH HNLLVcSVNG FYPGSIEVRW FRNSQEEKAG VVSTGLIQNG DATA SEQUENCE DWTFQTLVML ETVPRSGEVY TcQVEHPSVT SPLTVEWRA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.282 176.300 -0.030 0.000 2.045 2 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 2 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 3 T N -0.313 114.224 114.554 -0.029 0.000 3.040 3 T HA 0.189 4.539 4.350 0.000 0.000 0.266 3 T C 0.872 175.544 174.700 -0.046 0.000 1.005 3 T CA -0.426 61.651 62.100 -0.037 0.000 0.906 3 T CB -0.061 68.790 68.868 -0.027 0.000 1.082 3 T HN 0.433 nan 8.240 nan 0.000 0.531 4 R N 2.149 122.625 120.500 -0.040 0.000 2.502 4 R HA 0.336 4.676 4.340 0.000 0.000 0.292 4 R C -2.736 173.509 176.300 -0.093 0.000 0.998 4 R CA -1.262 54.813 56.100 -0.041 0.000 1.056 4 R CB -1.119 29.169 30.300 -0.020 0.000 0.939 4 R HN 0.070 nan 8.270 nan 0.000 0.411 5 P HA -0.050 nan 4.420 nan 0.000 0.264 5 P C -0.745 176.269 177.300 -0.477 0.000 1.179 5 P CA 0.181 63.094 63.100 -0.311 0.000 0.763 5 P CB 0.503 32.028 31.700 -0.292 0.000 0.806 6 R N 1.913 122.049 120.500 -0.606 0.000 2.637 6 R HA 0.642 4.982 4.340 0.000 0.000 0.291 6 R C -1.078 174.745 176.300 -0.795 0.000 0.963 6 R CA -0.374 55.416 56.100 -0.516 0.000 0.901 6 R CB 0.694 30.840 30.300 -0.257 0.000 1.160 6 R HN 0.316 nan 8.270 nan 0.000 0.457 7 F N 3.028 122.959 119.950 -0.032 0.000 2.493 7 F HA 0.487 5.014 4.527 0.000 0.000 0.329 7 F C -0.683 175.074 175.800 -0.072 0.000 1.126 7 F CA -0.900 57.063 58.000 -0.062 0.000 0.937 7 F CB 1.432 40.469 39.000 0.061 0.000 1.146 7 F HN 0.142 nan 8.300 nan 0.000 0.442 8 L N 3.586 124.783 121.223 -0.044 0.000 2.346 8 L HA 0.538 4.878 4.340 0.000 0.000 0.276 8 L C -0.842 176.033 176.870 0.009 0.000 1.006 8 L CA -0.330 54.493 54.840 -0.029 0.000 0.817 8 L CB 1.512 43.523 42.059 -0.080 0.000 1.272 8 L HN 0.480 nan 8.230 nan 0.000 0.421 9 Q N 3.840 123.694 119.800 0.090 0.000 2.316 9 Q HA 0.415 4.755 4.340 0.000 0.000 0.264 9 Q C -1.567 174.483 176.000 0.083 0.000 0.987 9 Q CA -0.359 55.526 55.803 0.136 0.000 0.852 9 Q CB 2.060 30.891 28.738 0.156 0.000 1.287 9 Q HN 0.701 nan 8.270 nan 0.000 0.448 10 Q N 2.563 122.407 119.800 0.073 0.000 2.275 10 Q HA 0.310 4.650 4.340 0.000 0.000 0.266 10 Q C -1.545 174.471 176.000 0.027 0.000 1.002 10 Q CA -0.405 55.423 55.803 0.042 0.000 0.761 10 Q CB 1.468 30.217 28.738 0.018 0.000 1.255 10 Q HN 0.466 nan 8.270 nan 0.000 0.446 11 D N 3.513 123.924 120.400 0.017 0.000 2.308 11 D HA 0.363 5.003 4.640 0.000 0.000 0.242 11 D C -1.024 175.174 176.300 -0.171 0.000 1.059 11 D CA -0.273 53.694 54.000 -0.055 0.000 0.830 11 D CB 1.433 42.245 40.800 0.020 0.000 1.161 11 D HN 0.324 nan 8.370 nan 0.000 0.494 12 K N 2.543 122.782 120.400 -0.268 0.000 2.426 12 K HA 0.326 4.646 4.320 0.000 0.000 0.254 12 K C -1.160 175.215 176.600 -0.374 0.000 0.936 12 K CA -0.698 55.451 56.287 -0.231 0.000 0.801 12 K CB 1.836 34.285 32.500 -0.086 0.000 1.139 12 K HN 0.323 nan 8.250 nan 0.000 0.424 13 Y N 1.785 122.137 120.300 0.086 0.000 2.402 13 Y HA 0.221 4.771 4.550 0.000 0.000 0.332 13 Y C -0.145 175.798 175.900 0.072 0.000 0.960 13 Y CA -0.802 57.319 58.100 0.035 0.000 1.228 13 Y CB 1.237 39.762 38.460 0.109 0.000 1.120 13 Y HN 0.407 nan 8.280 nan 0.000 0.491 14 E N 2.545 122.755 120.200 0.017 0.000 2.179 14 E HA 0.531 4.881 4.350 0.000 0.000 0.275 14 E C -1.210 175.320 176.600 -0.116 0.000 0.945 14 E CA -0.815 55.535 56.400 -0.083 0.000 0.792 14 E CB 1.583 31.212 29.700 -0.119 0.000 1.125 14 E HN 0.460 nan 8.360 nan 0.000 0.397 15 c N 3.473 121.921 118.600 -0.253 0.000 2.291 15 c HA 0.290 4.860 4.570 0.000 0.000 0.322 15 c C -0.439 173.202 174.090 -0.749 0.000 1.205 15 c CA -0.740 55.384 56.329 -0.341 0.000 1.495 15 c CB -0.518 41.806 42.510 -0.310 0.000 2.127 15 c HN 0.680 nan 8.230 nan 0.000 0.452 16 H N 2.830 121.711 119.070 -0.314 0.000 2.519 16 H HA 0.377 4.933 4.556 0.000 0.000 0.316 16 H C -0.824 174.414 175.328 -0.149 0.000 1.065 16 H CA 0.017 55.953 56.048 -0.187 0.000 1.264 16 H CB 0.886 30.711 29.762 0.106 0.000 1.413 16 H HN 0.480 nan 8.280 nan 0.000 0.465 17 F N 3.335 123.443 119.950 0.263 0.000 2.427 17 F HA 0.310 4.837 4.527 0.000 0.000 0.346 17 F C -0.293 175.622 175.800 0.193 0.000 1.120 17 F CA -0.749 57.450 58.000 0.331 0.000 1.033 17 F CB 0.767 39.987 39.000 0.368 0.000 1.126 17 F HN 0.297 nan 8.300 nan 0.000 0.462 18 F N 1.180 121.313 119.950 0.305 0.000 2.482 18 F HA 0.405 4.932 4.527 0.000 0.000 0.331 18 F C 0.020 175.913 175.800 0.155 0.000 1.115 18 F CA -1.942 56.172 58.000 0.189 0.000 0.955 18 F CB 1.337 40.413 39.000 0.126 0.000 1.136 18 F HN 0.438 nan 8.300 nan 0.000 0.452 19 N N 2.050 120.910 118.700 0.268 0.000 2.648 19 N HA -0.076 4.664 4.740 0.000 0.000 0.265 19 N C 0.626 176.209 175.510 0.122 0.000 1.100 19 N CA 1.126 54.273 53.050 0.162 0.000 0.715 19 N CB -0.890 37.681 38.487 0.140 0.000 0.881 19 N HN 1.213 nan 8.380 nan 0.000 0.548 20 G N 0.508 109.373 108.800 0.109 0.000 2.646 20 G HA2 -0.426 3.534 3.960 0.000 0.000 0.324 20 G HA3 -0.426 3.534 3.960 0.000 0.000 0.324 20 G C 0.814 175.668 174.900 -0.077 0.000 1.195 20 G CA 1.831 46.919 45.100 -0.020 0.000 0.976 20 G HN 1.410 nan 8.290 nan 0.000 0.546 21 T N -1.697 112.738 114.554 -0.198 0.000 3.182 21 T HA 0.520 4.870 4.350 0.000 0.000 0.277 21 T C 1.363 176.094 174.700 0.052 0.000 1.013 21 T CA 1.170 63.214 62.100 -0.093 0.000 0.900 21 T CB 0.991 69.650 68.868 -0.348 0.000 1.098 21 T HN 0.743 nan 8.240 nan 0.000 0.543 22 E N 1.330 121.568 120.200 0.063 0.000 2.265 22 E HA -0.092 4.258 4.350 0.000 0.000 0.196 22 E C 0.640 177.296 176.600 0.093 0.000 0.996 22 E CA 0.407 56.845 56.400 0.064 0.000 0.832 22 E CB 0.264 29.999 29.700 0.058 0.000 0.756 22 E HN 0.158 nan 8.360 nan 0.000 0.491 23 R N 0.547 121.146 120.500 0.165 0.000 2.912 23 R HA 0.230 4.570 4.340 0.000 0.000 0.278 23 R C -1.959 174.489 176.300 0.246 0.000 1.533 23 R CA -0.352 55.823 56.100 0.125 0.000 1.061 23 R CB 0.920 31.232 30.300 0.021 0.000 1.313 23 R HN -0.068 nan 8.270 nan 0.000 0.443 24 V N 3.966 124.020 119.914 0.233 0.000 2.612 24 V HA 0.622 4.742 4.120 0.000 0.000 0.301 24 V C 0.385 176.585 176.094 0.176 0.000 1.046 24 V CA -0.793 61.669 62.300 0.270 0.000 0.946 24 V CB 2.047 34.059 31.823 0.315 0.000 1.003 24 V HN 0.502 nan 8.190 nan 0.000 0.459 25 R N 2.325 122.939 120.500 0.190 0.000 2.686 25 R HA 0.581 4.921 4.340 0.000 0.000 0.283 25 R C -2.050 174.426 176.300 0.293 0.000 0.978 25 R CA -0.550 55.682 56.100 0.220 0.000 0.897 25 R CB 1.925 32.358 30.300 0.222 0.000 1.192 25 R HN 0.623 nan 8.270 nan 0.000 0.457 26 F N 5.258 125.311 119.950 0.172 0.000 2.520 26 F HA 0.571 5.098 4.527 0.000 0.000 0.322 26 F C -1.703 174.260 175.800 0.273 0.000 1.103 26 F CA -0.786 57.344 58.000 0.216 0.000 0.926 26 F CB 1.206 40.341 39.000 0.226 0.000 1.154 26 F HN 0.192 nan 8.300 nan 0.000 0.453 27 L N 5.593 126.441 121.223 -0.624 0.000 2.409 27 L HA 0.376 4.716 4.340 0.000 0.000 0.262 27 L C -1.219 175.320 176.870 -0.551 0.000 0.992 27 L CA -0.715 53.877 54.840 -0.413 0.000 0.817 27 L CB 1.922 43.928 42.059 -0.089 0.000 1.350 27 L HN 0.782 nan 8.230 nan 0.000 0.411 28 H N 2.612 121.464 119.070 -0.364 0.000 2.727 28 H HA 0.536 5.092 4.556 0.000 0.000 0.330 28 H C -0.956 174.285 175.328 -0.145 0.000 0.986 28 H CA -0.719 55.177 56.048 -0.253 0.000 1.251 28 H CB 1.443 31.187 29.762 -0.029 0.000 1.493 28 H HN 0.555 nan 8.280 nan 0.000 0.515 29 R N 3.696 124.094 120.500 -0.171 0.000 2.360 29 R HA 0.133 4.473 4.340 0.000 0.000 0.318 29 R C -1.007 175.145 176.300 -0.245 0.000 0.950 29 R CA -0.737 55.244 56.100 -0.198 0.000 0.837 29 R CB 1.553 31.794 30.300 -0.098 0.000 1.165 29 R HN 0.567 nan 8.270 nan 0.000 0.458 30 D N 4.433 124.683 120.400 -0.250 0.000 2.232 30 D HA 0.291 4.931 4.640 0.000 0.000 0.242 30 D C -0.564 175.728 176.300 -0.013 0.000 1.093 30 D CA -0.216 53.712 54.000 -0.121 0.000 0.845 30 D CB 0.961 41.714 40.800 -0.079 0.000 1.124 30 D HN 0.418 nan 8.370 nan 0.000 0.467 31 I N 3.456 124.047 120.570 0.034 0.000 2.545 31 I HA 0.204 4.374 4.170 0.000 0.000 0.292 31 I C -1.109 175.102 176.117 0.157 0.000 1.040 31 I CA -1.097 60.247 61.300 0.073 0.000 1.068 31 I CB 2.083 40.102 38.000 0.031 0.000 1.251 31 I HN 0.329 nan 8.210 nan 0.000 0.424 32 Y N 6.865 127.181 120.300 0.026 0.000 2.335 32 Y HA 0.353 4.903 4.550 0.000 0.000 0.338 32 Y C 0.893 176.823 175.900 0.051 0.000 0.977 32 Y CA -0.485 57.643 58.100 0.046 0.000 1.114 32 Y CB 0.583 39.071 38.460 0.047 0.000 1.182 32 Y HN 0.723 nan 8.280 nan 0.000 0.463 33 N N 2.964 121.373 118.700 -0.484 0.000 3.347 33 N HA -0.398 4.342 4.740 0.000 0.000 0.188 33 N C 0.647 176.069 175.510 -0.146 0.000 0.246 33 N CA 2.393 55.231 53.050 -0.353 0.000 2.183 33 N CB -0.717 37.516 38.487 -0.424 0.000 1.294 33 N HN 0.833 nan 8.380 nan 0.000 0.397 34 Q N 1.761 121.508 119.800 -0.088 0.000 1.985 34 Q HA 0.124 4.464 4.340 0.000 0.000 0.199 34 Q C -1.226 174.772 176.000 -0.003 0.000 0.776 34 Q CA -0.061 55.719 55.803 -0.039 0.000 0.988 34 Q CB 0.750 29.463 28.738 -0.041 0.000 1.224 34 Q HN 0.613 nan 8.270 nan 0.000 0.432 35 E N -0.143 120.073 120.200 0.026 0.000 2.238 35 E HA 0.341 4.691 4.350 0.000 0.000 0.267 35 E C -1.061 175.577 176.600 0.062 0.000 0.887 35 E CA -0.887 55.541 56.400 0.047 0.000 0.769 35 E CB 1.764 31.505 29.700 0.068 0.000 1.187 35 E HN 0.110 nan 8.360 nan 0.000 0.416 36 E N 2.837 123.061 120.200 0.039 0.000 2.194 36 E HA -0.004 4.346 4.350 0.000 0.000 0.284 36 E C -0.301 176.324 176.600 0.042 0.000 1.035 36 E CA -0.248 56.171 56.400 0.031 0.000 0.836 36 E CB 0.643 30.347 29.700 0.007 0.000 1.070 36 E HN 0.708 nan 8.360 nan 0.000 0.401 37 D N 4.486 124.917 120.400 0.052 0.000 2.463 37 D HA -0.001 4.640 4.640 0.000 0.000 0.237 37 D C 0.456 176.790 176.300 0.057 0.000 1.013 37 D CA -0.190 53.843 54.000 0.055 0.000 0.910 37 D CB 0.311 41.148 40.800 0.061 0.000 1.080 37 D HN 0.272 nan 8.370 nan 0.000 0.498 38 L N 0.710 121.964 121.223 0.053 0.000 2.346 38 L HA 0.545 4.885 4.340 0.000 0.000 0.274 38 L C -1.031 175.866 176.870 0.045 0.000 1.007 38 L CA -0.645 54.254 54.840 0.099 0.000 0.818 38 L CB 1.829 43.968 42.059 0.133 0.000 1.284 38 L HN -0.020 nan 8.230 nan 0.000 0.424 39 R N 4.416 124.970 120.500 0.090 0.000 2.522 39 R HA 0.283 4.623 4.340 0.000 0.000 0.273 39 R C -2.304 173.912 176.300 -0.139 0.000 1.133 39 R CA -0.515 55.561 56.100 -0.039 0.000 0.969 39 R CB 1.195 31.464 30.300 -0.051 0.000 1.235 39 R HN 0.606 nan 8.270 nan 0.000 0.433 40 F N 4.192 123.876 119.950 -0.443 0.000 2.415 40 F HA 0.399 4.926 4.527 0.000 0.000 0.348 40 F C -0.638 174.989 175.800 -0.288 0.000 1.119 40 F CA -0.614 57.023 58.000 -0.606 0.000 1.069 40 F CB 1.145 39.558 39.000 -0.978 0.000 1.124 40 F HN 0.397 nan 8.300 nan 0.000 0.472 41 D N 3.398 123.335 120.400 -0.773 0.000 2.308 41 D HA 0.123 4.763 4.640 0.000 0.000 0.242 41 D C 0.871 176.825 176.300 -0.577 0.000 1.059 41 D CA 0.059 53.795 54.000 -0.440 0.000 0.830 41 D CB 2.115 42.736 40.800 -0.297 0.000 1.161 41 D HN 0.668 nan 8.370 nan 0.000 0.494 42 S N 2.540 118.227 115.700 -0.021 0.000 2.440 42 S HA -0.173 4.297 4.470 0.000 0.000 0.238 42 S C 0.883 175.474 174.600 -0.015 0.000 1.010 42 S CA 0.881 59.193 58.200 0.187 0.000 0.972 42 S CB 0.112 63.537 63.200 0.375 0.000 0.774 42 S HN 0.407 nan 8.310 nan 0.000 0.501 43 D N 0.562 120.912 120.400 -0.084 0.000 2.340 43 D HA 0.188 4.828 4.640 0.000 0.000 0.220 43 D C 1.475 177.698 176.300 -0.129 0.000 1.039 43 D CA 0.278 54.226 54.000 -0.086 0.000 0.866 43 D CB 0.495 41.247 40.800 -0.080 0.000 0.913 43 D HN 0.428 nan 8.370 nan 0.000 0.523 44 V N -1.191 118.588 119.914 -0.225 0.000 3.455 44 V HA 0.319 4.439 4.120 0.000 0.000 0.250 44 V C 1.942 177.909 176.094 -0.211 0.000 1.230 44 V CA 0.797 62.971 62.300 -0.211 0.000 1.105 44 V CB 0.699 32.375 31.823 -0.244 0.000 0.850 44 V HN 0.286 nan 8.190 nan 0.000 0.461 45 G N 1.490 110.099 108.800 -0.318 0.000 2.454 45 G HA2 -0.262 3.698 3.960 0.000 0.000 0.225 45 G HA3 -0.262 3.698 3.960 0.000 0.000 0.225 45 G C 0.343 175.167 174.900 -0.128 0.000 1.138 45 G CA 0.383 45.390 45.100 -0.155 0.000 0.667 45 G HN 0.682 nan 8.290 nan 0.000 0.512 46 E N -0.487 119.610 120.200 -0.171 0.000 2.303 46 E HA 0.714 5.064 4.350 0.000 0.000 0.254 46 E C -0.790 175.784 176.600 -0.043 0.000 0.979 46 E CA -1.306 55.121 56.400 0.045 0.000 0.843 46 E CB 1.170 30.938 29.700 0.113 0.000 1.245 46 E HN 0.239 nan 8.360 nan 0.000 0.413 47 Y N -0.035 120.366 120.300 0.168 0.000 2.301 47 Y HA 0.348 4.898 4.550 0.000 0.000 0.325 47 Y C 0.266 176.223 175.900 0.095 0.000 1.203 47 Y CA -0.275 57.936 58.100 0.186 0.000 1.255 47 Y CB 1.116 39.770 38.460 0.322 0.000 1.232 47 Y HN 0.225 nan 8.280 nan 0.000 0.501 48 R N 1.514 122.126 120.500 0.188 0.000 2.628 48 R HA 0.661 5.001 4.340 0.000 0.000 0.288 48 R C -1.284 175.097 176.300 0.135 0.000 0.980 48 R CA -1.217 54.952 56.100 0.114 0.000 0.891 48 R CB 1.839 32.153 30.300 0.023 0.000 1.188 48 R HN 0.693 nan 8.270 nan 0.000 0.450 49 A N 2.823 125.710 122.820 0.112 0.000 2.280 49 A HA 0.373 4.693 4.320 0.000 0.000 0.320 49 A C 1.117 178.736 177.584 0.058 0.000 1.366 49 A CA -0.609 51.485 52.037 0.096 0.000 0.938 49 A CB 0.420 19.473 19.000 0.089 0.000 1.157 49 A HN 0.492 nan 8.150 nan 0.000 0.536 50 V N 2.433 122.376 119.914 0.048 0.000 2.237 50 V HA -0.099 4.021 4.120 0.000 0.000 0.245 50 V C 1.710 177.823 176.094 0.032 0.000 1.046 50 V CA 2.371 64.690 62.300 0.031 0.000 1.007 50 V CB -1.145 30.693 31.823 0.025 0.000 0.638 50 V HN 0.947 nan 8.190 nan 0.000 0.445 51 T N -3.075 111.501 114.554 0.037 0.000 2.945 51 T HA 0.319 4.669 4.350 0.000 0.000 0.286 51 T C 0.699 175.416 174.700 0.029 0.000 1.025 51 T CA -0.628 61.492 62.100 0.034 0.000 1.039 51 T CB 1.901 70.794 68.868 0.042 0.000 1.068 51 T HN 0.127 nan 8.240 nan 0.000 0.497 52 E N 0.284 120.498 120.200 0.022 0.000 2.339 52 E HA -0.103 4.247 4.350 0.000 0.000 0.201 52 E C 1.614 178.216 176.600 0.002 0.000 1.015 52 E CA 0.488 56.896 56.400 0.013 0.000 0.841 52 E CB -0.339 29.366 29.700 0.008 0.000 0.754 52 E HN 0.598 nan 8.360 nan 0.000 0.508 53 L N -0.289 120.934 121.223 -0.000 0.000 2.201 53 L HA -0.032 4.308 4.340 0.000 0.000 0.212 53 L C 1.985 178.840 176.870 -0.025 0.000 1.105 53 L CA 1.749 56.569 54.840 -0.033 0.000 0.775 53 L CB -0.357 41.676 42.059 -0.043 0.000 0.913 53 L HN 0.123 nan 8.230 nan 0.000 0.440 54 G N -2.034 106.775 108.800 0.015 0.000 2.796 54 G HA2 -0.118 3.842 3.960 0.000 0.000 0.210 54 G HA3 -0.118 3.842 3.960 0.000 0.000 0.210 54 G C 1.537 176.469 174.900 0.055 0.000 1.146 54 G CA 0.390 45.516 45.100 0.043 0.000 0.779 54 G HN 0.277 nan 8.290 nan 0.000 0.535 55 R N 1.524 122.048 120.500 0.040 0.000 2.227 55 R HA -0.223 4.117 4.340 0.000 0.000 0.246 55 R C -0.201 176.124 176.300 0.041 0.000 1.119 55 R CA 2.780 58.904 56.100 0.041 0.000 0.930 55 R CB -1.334 28.978 30.300 0.020 0.000 0.912 55 R HN 0.318 nan 8.270 nan 0.000 0.435 56 P HA -0.142 nan 4.420 nan 0.000 0.213 56 P C 0.552 177.858 177.300 0.011 0.000 1.176 56 P CA 2.053 65.148 63.100 -0.009 0.000 0.919 56 P CB -0.184 31.485 31.700 -0.052 0.000 0.791 57 D N -0.704 119.709 120.400 0.022 0.000 2.177 57 D HA -0.243 4.397 4.640 0.000 0.000 0.189 57 D C 2.042 178.445 176.300 0.172 0.000 1.002 57 D CA 2.018 56.067 54.000 0.082 0.000 0.845 57 D CB -1.278 39.632 40.800 0.183 0.000 0.960 57 D HN 0.056 nan 8.370 nan 0.000 0.447 58 A N 0.763 123.705 122.820 0.204 0.000 1.870 58 A HA -0.331 3.989 4.320 0.000 0.000 0.219 58 A C 2.083 179.794 177.584 0.212 0.000 1.224 58 A CA 2.472 54.665 52.037 0.259 0.000 0.650 58 A CB -1.033 18.104 19.000 0.229 0.000 0.836 58 A HN 0.350 nan 8.150 nan 0.000 0.454 59 E N -2.212 118.068 120.200 0.134 0.000 2.265 59 E HA -0.195 4.155 4.350 0.000 0.000 0.196 59 E C 1.764 178.404 176.600 0.066 0.000 0.996 59 E CA 1.375 57.832 56.400 0.096 0.000 0.832 59 E CB -0.252 29.487 29.700 0.065 0.000 0.756 59 E HN 0.843 nan 8.360 nan 0.000 0.491 60 Y N -1.014 119.212 120.300 -0.123 0.000 2.286 60 Y HA -0.118 4.432 4.550 0.000 0.000 0.293 60 Y C 1.320 177.044 175.900 -0.293 0.000 1.124 60 Y CA 1.081 59.010 58.100 -0.285 0.000 1.178 60 Y CB -0.125 38.029 38.460 -0.510 0.000 1.010 60 Y HN 0.029 nan 8.280 nan 0.000 0.536 61 W N 0.655 121.934 121.300 -0.034 0.000 2.481 61 W HA 0.005 4.665 4.660 -0.000 0.000 0.293 61 W C 2.053 178.615 176.519 0.072 0.000 1.201 61 W CA 0.958 58.277 57.345 -0.043 0.000 1.328 61 W CB -0.474 28.979 29.460 -0.010 0.000 1.112 61 W HN -0.029 nan 8.180 nan 0.000 0.546 62 N N 0.180 119.073 118.700 0.320 0.000 2.430 62 N HA -0.185 4.555 4.740 0.000 0.000 0.186 62 N C 1.815 177.409 175.510 0.141 0.000 1.032 62 N CA 1.331 54.536 53.050 0.258 0.000 0.893 62 N CB -0.213 38.406 38.487 0.220 0.000 0.957 62 N HN 0.067 nan 8.380 nan 0.000 0.442 63 S N 0.634 116.360 115.700 0.043 0.000 2.414 63 S HA -0.088 4.382 4.470 0.000 0.000 0.227 63 S C 0.779 175.382 174.600 0.006 0.000 1.022 63 S CA 0.252 58.447 58.200 -0.009 0.000 0.958 63 S CB 0.013 63.159 63.200 -0.089 0.000 0.797 63 S HN 0.228 nan 8.310 nan 0.000 0.493 64 Q N 1.542 121.359 119.800 0.028 0.000 2.664 64 Q HA 0.274 4.614 4.340 0.000 0.000 0.223 64 Q C 0.356 176.467 176.000 0.185 0.000 1.298 64 Q CA -0.417 55.444 55.803 0.098 0.000 0.965 64 Q CB 0.514 29.344 28.738 0.153 0.000 1.510 64 Q HN 0.254 nan 8.270 nan 0.000 0.567 65 K N 1.594 122.065 120.400 0.119 0.000 2.152 65 K HA -0.161 4.159 4.320 0.000 0.000 0.206 65 K C 0.910 177.579 176.600 0.115 0.000 1.048 65 K CA 1.096 57.451 56.287 0.113 0.000 0.933 65 K CB 0.218 32.763 32.500 0.074 0.000 0.721 65 K HN 0.540 nan 8.250 nan 0.000 0.447 66 D N 0.222 120.695 120.400 0.123 0.000 2.077 66 D HA -0.154 4.486 4.640 0.000 0.000 0.193 66 D C 1.771 178.163 176.300 0.153 0.000 0.989 66 D CA 0.832 54.901 54.000 0.116 0.000 0.831 66 D CB -0.433 40.432 40.800 0.109 0.000 0.979 66 D HN 0.084 nan 8.370 nan 0.000 0.449 67 F N 1.654 121.641 119.950 0.062 0.000 2.087 67 F HA -0.225 4.302 4.527 0.000 0.000 0.299 67 F C 2.202 178.044 175.800 0.070 0.000 1.100 67 F CA 1.032 59.066 58.000 0.057 0.000 1.226 67 F CB -0.699 38.365 39.000 0.108 0.000 0.983 67 F HN -0.079 nan 8.300 nan 0.000 0.479 68 L N 0.315 121.527 121.223 -0.019 0.000 2.263 68 L HA -0.208 4.132 4.340 0.000 0.000 0.216 68 L C 2.186 179.036 176.870 -0.033 0.000 1.111 68 L CA 1.924 56.739 54.840 -0.041 0.000 0.773 68 L CB -0.635 41.539 42.059 0.192 0.000 0.906 68 L HN 0.264 nan 8.230 nan 0.000 0.439 69 E N -0.610 119.572 120.200 -0.031 0.000 2.042 69 E HA -0.199 4.151 4.350 0.000 0.000 0.189 69 E C 1.872 178.423 176.600 -0.081 0.000 0.974 69 E CA 1.133 57.527 56.400 -0.011 0.000 0.806 69 E CB -0.263 29.447 29.700 0.016 0.000 0.769 69 E HN 0.445 nan 8.360 nan 0.000 0.451 70 D N 0.038 120.365 120.400 -0.123 0.000 2.149 70 D HA -0.205 4.435 4.640 0.000 0.000 0.194 70 D C 1.720 177.846 176.300 -0.290 0.000 1.001 70 D CA 1.059 54.965 54.000 -0.157 0.000 0.849 70 D CB 0.044 40.788 40.800 -0.094 0.000 0.939 70 D HN -0.005 nan 8.370 nan 0.000 0.449 71 R N 0.018 120.224 120.500 -0.490 0.000 2.152 71 R HA -0.034 4.306 4.340 0.000 0.000 0.232 71 R C 2.456 178.494 176.300 -0.437 0.000 1.117 71 R CA 0.556 56.241 56.100 -0.690 0.000 0.981 71 R CB -0.542 29.044 30.300 -1.189 0.000 0.870 71 R HN 0.304 nan 8.270 nan 0.000 0.451 72 R N 0.268 120.702 120.500 -0.111 0.000 2.148 72 R HA 0.008 4.348 4.340 0.000 0.000 0.227 72 R C 2.044 178.319 176.300 -0.042 0.000 1.103 72 R CA 1.127 57.274 56.100 0.077 0.000 0.983 72 R CB -0.116 30.250 30.300 0.111 0.000 0.874 72 R HN 0.187 nan 8.270 nan 0.000 0.451 73 A N 0.525 123.276 122.820 -0.115 0.000 2.015 73 A HA -0.078 4.242 4.320 0.000 0.000 0.219 73 A C 2.254 179.751 177.584 -0.145 0.000 1.163 73 A CA 1.357 53.333 52.037 -0.101 0.000 0.646 73 A CB -0.564 18.378 19.000 -0.097 0.000 0.806 73 A HN 0.440 nan 8.150 nan 0.000 0.448 74 A N 0.403 123.032 122.820 -0.319 0.000 1.940 74 A HA -0.202 4.118 4.320 0.000 0.000 0.221 74 A C 2.234 179.737 177.584 -0.134 0.000 1.190 74 A CA 2.547 54.340 52.037 -0.406 0.000 0.647 74 A CB -1.630 16.641 19.000 -1.216 0.000 0.821 74 A HN 1.247 nan 8.150 nan 0.000 0.457 75 V N -2.648 117.224 119.914 -0.070 0.000 2.909 75 V HA -0.263 3.857 4.120 0.000 0.000 0.265 75 V C 1.280 177.446 176.094 0.119 0.000 1.128 75 V CA 2.465 64.824 62.300 0.098 0.000 1.149 75 V CB -0.732 31.163 31.823 0.120 0.000 0.725 75 V HN 0.538 nan 8.190 nan 0.000 0.511 76 D N 0.266 120.705 120.400 0.065 0.000 3.099 76 D HA 0.014 4.654 4.640 0.000 0.000 0.291 76 D C 2.415 178.765 176.300 0.084 0.000 1.209 76 D CA 1.666 55.713 54.000 0.079 0.000 1.032 76 D CB -0.197 40.629 40.800 0.043 0.000 1.324 76 D HN 0.625 nan 8.370 nan 0.000 0.440 77 T N -0.952 113.620 114.554 0.030 0.000 2.759 77 T HA -0.204 4.146 4.350 0.000 0.000 0.269 77 T C 1.916 176.668 174.700 0.086 0.000 1.042 77 T CA 1.115 63.220 62.100 0.010 0.000 1.140 77 T CB -0.320 68.517 68.868 -0.052 0.000 0.864 77 T HN 0.136 nan 8.240 nan 0.000 0.455 78 Y N 0.080 120.352 120.300 -0.046 0.000 2.439 78 Y HA 0.277 4.827 4.550 0.000 0.000 0.281 78 Y C 2.600 178.595 175.900 0.159 0.000 1.145 78 Y CA -0.421 57.685 58.100 0.011 0.000 1.252 78 Y CB -0.400 37.979 38.460 -0.135 0.000 1.271 78 Y HN 0.264 nan 8.280 nan 0.000 0.516 79 c N 1.447 120.119 118.600 0.119 0.000 3.206 79 c HA -0.132 4.438 4.570 0.000 0.000 0.294 79 c C 2.601 176.919 174.090 0.380 0.000 1.244 79 c CA 1.638 58.076 56.329 0.182 0.000 1.787 79 c CB -1.287 41.374 42.510 0.251 0.000 2.096 79 c HN 0.534 nan 8.230 nan 0.000 0.449 80 R N -0.353 120.377 120.500 0.384 0.000 2.174 80 R HA -0.222 4.118 4.340 0.000 0.000 0.253 80 R C 2.022 178.412 176.300 0.150 0.000 1.165 80 R CA 2.145 58.397 56.100 0.253 0.000 0.984 80 R CB -0.584 29.806 30.300 0.150 0.000 0.873 80 R HN 0.765 nan 8.270 nan 0.000 0.456 81 H N 0.587 119.706 119.070 0.082 0.000 2.276 81 H HA -0.003 4.553 4.556 0.000 0.000 0.301 81 H C 1.726 177.077 175.328 0.038 0.000 1.073 81 H CA 1.813 57.886 56.048 0.041 0.000 1.311 81 H CB -0.136 29.646 29.762 0.033 0.000 1.379 81 H HN 0.087 nan 8.280 nan 0.000 0.494 82 N N -0.224 118.465 118.700 -0.018 0.000 2.272 82 N HA -0.199 4.541 4.740 0.000 0.000 0.185 82 N C 1.623 177.095 175.510 -0.063 0.000 1.014 82 N CA 1.136 54.135 53.050 -0.085 0.000 0.870 82 N CB -0.519 37.917 38.487 -0.085 0.000 0.975 82 N HN 0.424 nan 8.380 nan 0.000 0.433 83 Y N 1.389 121.606 120.300 -0.138 0.000 2.070 83 Y HA -0.122 4.428 4.550 0.000 0.000 0.280 83 Y C 2.444 178.183 175.900 -0.269 0.000 1.148 83 Y CA 1.954 59.898 58.100 -0.261 0.000 1.125 83 Y CB -0.853 37.282 38.460 -0.542 0.000 0.975 83 Y HN 0.022 nan 8.280 nan 0.000 0.492 84 G N -1.168 107.668 108.800 0.061 0.000 2.484 84 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 84 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 84 G C 1.556 176.343 174.900 -0.188 0.000 1.130 84 G CA 0.916 45.982 45.100 -0.057 0.000 0.784 84 G HN 0.352 nan 8.290 nan 0.000 0.543 85 V N 0.421 120.178 119.914 -0.262 0.000 2.982 85 V HA 0.125 4.245 4.120 0.000 0.000 0.265 85 V C 1.877 177.788 176.094 -0.305 0.000 1.122 85 V CA 1.615 63.751 62.300 -0.274 0.000 1.143 85 V CB -0.302 31.361 31.823 -0.267 0.000 0.726 85 V HN 0.509 nan 8.190 nan 0.000 0.507 86 G N -0.110 108.459 108.800 -0.384 0.000 5.580 86 G HA2 0.142 4.102 3.960 0.000 0.000 0.197 86 G HA3 0.142 4.102 3.960 0.000 0.000 0.197 86 G C 0.537 175.031 174.900 -0.676 0.000 0.741 86 G CA 0.335 44.930 45.100 -0.841 0.000 0.692 86 G HN 0.547 nan 8.290 nan 0.000 0.300 87 E N 0.237 120.221 120.200 -0.360 0.000 2.347 87 E HA -0.060 4.290 4.350 0.000 0.000 0.196 87 E C 1.970 178.440 176.600 -0.216 0.000 1.008 87 E CA 1.220 57.499 56.400 -0.202 0.000 0.852 87 E CB -0.117 29.585 29.700 0.003 0.000 0.783 87 E HN 0.197 nan 8.360 nan 0.000 0.505 88 S N 1.230 116.715 115.700 -0.358 0.000 2.383 88 S HA -0.165 4.305 4.470 0.000 0.000 0.229 88 S C 1.299 175.788 174.600 -0.186 0.000 1.030 88 S CA 1.521 59.553 58.200 -0.281 0.000 1.002 88 S CB -0.570 62.425 63.200 -0.342 0.000 0.829 88 S HN 0.646 nan 8.310 nan 0.000 0.467 89 F N 0.810 120.680 119.950 -0.132 0.000 2.791 89 F HA 0.537 5.064 4.527 0.000 0.000 0.308 89 F C 1.044 176.690 175.800 -0.256 0.000 1.138 89 F CA -0.054 57.822 58.000 -0.208 0.000 1.294 89 F CB 0.079 38.928 39.000 -0.253 0.000 0.975 89 F HN 0.199 nan 8.300 nan 0.000 0.512 90 T N -4.115 110.532 114.554 0.155 0.000 3.601 90 T HA 0.053 4.403 4.350 0.000 0.000 0.242 90 T C 1.307 176.080 174.700 0.121 0.000 0.958 90 T CA 0.837 63.055 62.100 0.198 0.000 1.120 90 T CB -0.575 68.483 68.868 0.316 0.000 1.154 90 T HN -0.060 nan 8.240 nan 0.000 0.375 91 V N 2.474 122.415 119.914 0.045 0.000 2.332 91 V HA -0.074 4.046 4.120 0.000 0.000 0.248 91 V C 2.156 178.288 176.094 0.065 0.000 1.055 91 V CA 2.057 64.389 62.300 0.053 0.000 1.038 91 V CB -0.966 30.878 31.823 0.036 0.000 0.651 91 V HN 0.590 nan 8.190 nan 0.000 0.450 92 Q N -0.386 119.430 119.800 0.026 0.000 2.217 92 Q HA 0.184 4.524 4.340 0.000 0.000 0.226 92 Q C 0.763 176.769 176.000 0.010 0.000 0.875 92 Q CA -0.211 55.604 55.803 0.019 0.000 0.974 92 Q CB 0.252 28.986 28.738 -0.007 0.000 1.079 92 Q HN 0.507 nan 8.270 nan 0.000 0.463 93 R N 1.001 121.495 120.500 -0.009 0.000 2.490 93 R HA 0.371 4.711 4.340 0.000 0.000 0.278 93 R C -0.663 175.664 176.300 0.044 0.000 1.069 93 R CA 0.033 56.080 56.100 -0.089 0.000 1.080 93 R CB 0.626 30.675 30.300 -0.417 0.000 1.030 93 R HN 0.026 nan 8.270 nan 0.000 0.491 94 R N 2.422 122.971 120.500 0.082 0.000 2.659 94 R HA 0.260 4.600 4.340 0.000 0.000 0.290 94 R C -1.782 174.639 176.300 0.201 0.000 1.253 94 R CA -0.438 55.781 56.100 0.199 0.000 1.010 94 R CB 2.112 32.499 30.300 0.146 0.000 1.236 94 R HN 0.304 nan 8.270 nan 0.000 0.413 95 V N 2.431 122.525 119.914 0.300 0.000 2.448 95 V HA 0.288 4.408 4.120 0.000 0.000 0.295 95 V C 0.117 176.331 176.094 0.200 0.000 1.025 95 V CA -0.780 61.653 62.300 0.223 0.000 0.859 95 V CB 1.734 33.700 31.823 0.238 0.000 0.988 95 V HN 0.641 nan 8.190 nan 0.000 0.431 96 E N 5.967 126.243 120.200 0.127 0.000 2.344 96 E HA 0.217 4.567 4.350 0.000 0.000 0.270 96 E C -2.347 174.272 176.600 0.033 0.000 1.021 96 E CA -1.512 54.929 56.400 0.069 0.000 0.887 96 E CB 1.020 30.758 29.700 0.063 0.000 0.997 96 E HN 0.437 nan 8.360 nan 0.000 0.429 97 P HA 0.007 nan 4.420 nan 0.000 0.269 97 P C -1.235 176.077 177.300 0.019 0.000 1.209 97 P CA 0.092 63.193 63.100 0.001 0.000 0.776 97 P CB 0.464 32.036 31.700 -0.214 0.000 0.876 98 K N 2.778 123.213 120.400 0.059 0.000 2.464 98 K HA 0.365 4.686 4.320 0.000 0.000 0.252 98 K C -1.329 175.284 176.600 0.023 0.000 1.000 98 K CA -0.546 55.764 56.287 0.037 0.000 0.951 98 K CB 0.077 32.606 32.500 0.050 0.000 1.183 98 K HN 0.100 nan 8.250 nan 0.000 0.445 99 V N 3.489 123.396 119.914 -0.013 0.000 2.567 99 V HA 0.579 4.699 4.120 0.000 0.000 0.289 99 V C -0.152 175.930 176.094 -0.019 0.000 1.049 99 V CA -0.468 61.806 62.300 -0.043 0.000 0.969 99 V CB 1.555 33.321 31.823 -0.096 0.000 0.995 99 V HN 0.949 nan 8.190 nan 0.000 0.471 100 T N 0.994 115.529 114.554 -0.031 0.000 3.032 100 T HA 0.684 5.035 4.350 0.000 0.000 0.312 100 T C -1.191 173.462 174.700 -0.079 0.000 1.078 100 T CA -0.648 61.455 62.100 0.005 0.000 1.028 100 T CB 1.534 70.451 68.868 0.082 0.000 1.091 100 T HN 0.292 nan 8.240 nan 0.000 0.457 101 V N 4.581 124.473 119.914 -0.036 0.000 2.407 101 V HA 0.693 4.813 4.120 0.000 0.000 0.291 101 V C -1.015 175.037 176.094 -0.070 0.000 1.018 101 V CA -0.850 61.386 62.300 -0.105 0.000 0.842 101 V CB 0.672 32.530 31.823 0.057 0.000 0.996 101 V HN 1.005 nan 8.190 nan 0.000 0.426 102 Y N 4.907 125.155 120.300 -0.086 0.000 2.581 102 Y HA 0.970 5.520 4.550 0.000 0.000 0.345 102 Y C -3.074 172.626 175.900 -0.333 0.000 1.036 102 Y CA -2.920 55.073 58.100 -0.179 0.000 1.042 102 Y CB 2.632 41.047 38.460 -0.075 0.000 1.289 102 Y HN 0.389 nan 8.280 nan 0.000 0.471 103 P HA 0.447 nan 4.420 nan 0.000 0.304 103 P C -1.123 176.158 177.300 -0.031 0.000 1.381 103 P CA -0.344 62.601 63.100 -0.258 0.000 0.995 103 P CB 2.243 33.554 31.700 -0.648 0.000 1.194 104 A N 4.416 127.216 122.820 -0.033 0.000 2.445 104 A HA 0.381 4.702 4.320 0.000 0.000 0.242 104 A C 0.303 177.828 177.584 -0.098 0.000 1.075 104 A CA -0.113 51.902 52.037 -0.037 0.000 0.777 104 A CB -0.510 18.472 19.000 -0.031 0.000 1.013 104 A HN 0.795 nan 8.150 nan 0.000 0.493 105 R N 1.039 121.489 120.500 -0.085 0.000 1.826 105 R HA -0.158 4.182 4.340 0.000 0.000 0.359 105 R C -0.075 176.172 176.300 -0.090 0.000 1.240 105 R CA 0.871 56.916 56.100 -0.091 0.000 1.176 105 R CB -2.467 27.760 30.300 -0.121 0.000 3.343 105 R HN 0.606 nan 8.270 nan 0.000 0.487 106 T N 2.072 116.599 114.554 -0.045 0.000 2.781 106 T HA -0.096 4.254 4.350 0.000 0.000 0.252 106 T C 1.576 176.270 174.700 -0.010 0.000 1.039 106 T CA 1.140 63.240 62.100 -0.001 0.000 1.147 106 T CB -0.096 68.790 68.868 0.030 0.000 0.865 106 T HN 0.595 nan 8.240 nan 0.000 0.423 107 Q N 1.372 121.165 119.800 -0.013 0.000 2.224 107 Q HA -0.118 4.222 4.340 0.000 0.000 0.213 107 Q C 1.008 176.987 176.000 -0.036 0.000 0.998 107 Q CA 1.263 57.065 55.803 -0.002 0.000 0.895 107 Q CB -1.483 27.261 28.738 0.010 0.000 0.926 107 Q HN 0.394 nan 8.270 nan 0.000 0.417 108 T N 3.861 118.332 114.554 -0.138 0.000 3.842 108 T HA 0.171 4.521 4.350 0.000 0.000 0.267 108 T C 0.823 175.347 174.700 -0.294 0.000 1.173 108 T CA -0.082 61.791 62.100 -0.379 0.000 1.142 108 T CB -0.170 68.347 68.868 -0.585 0.000 1.191 108 T HN 0.211 nan 8.240 nan 0.000 0.895 109 L N -0.057 121.089 121.223 -0.128 0.000 3.229 109 L HA 0.517 4.857 4.340 0.000 0.000 0.286 109 L C 0.680 177.569 176.870 0.031 0.000 1.239 109 L CA -0.024 54.805 54.840 -0.019 0.000 1.035 109 L CB -0.303 41.789 42.059 0.056 0.000 1.408 109 L HN 0.214 nan 8.230 nan 0.000 0.593 110 Q N 0.141 119.984 119.800 0.071 0.000 2.378 110 Q HA 0.224 4.564 4.340 0.000 0.000 0.229 110 Q C 0.376 176.570 176.000 0.324 0.000 0.882 110 Q CA 0.762 56.704 55.803 0.231 0.000 0.936 110 Q CB 0.570 29.505 28.738 0.329 0.000 1.092 110 Q HN 0.726 nan 8.270 nan 0.000 0.535 111 H N -2.236 116.856 119.070 0.037 0.000 3.199 111 H HA 0.262 4.818 4.556 0.000 0.000 0.292 111 H C -0.200 175.153 175.328 0.042 0.000 1.600 111 H CA -0.848 55.250 56.048 0.084 0.000 1.235 111 H CB -0.657 29.204 29.762 0.165 0.000 1.839 111 H HN 0.127 nan 8.280 nan 0.000 0.623 112 H N 0.825 119.938 119.070 0.071 0.000 3.152 112 H HA 0.044 4.600 4.556 0.000 0.000 0.319 112 H C -0.845 174.406 175.328 -0.127 0.000 0.994 112 H CA 0.732 56.766 56.048 -0.023 0.000 1.370 112 H CB 0.183 29.954 29.762 0.014 0.000 1.322 112 H HN 0.674 nan 8.280 nan 0.000 0.590 113 N N 1.934 120.491 118.700 -0.238 0.000 3.102 113 N HA 0.526 5.266 4.740 0.000 0.000 0.299 113 N C -1.776 173.587 175.510 -0.245 0.000 1.482 113 N CA -0.939 51.924 53.050 -0.312 0.000 0.785 113 N CB 1.691 40.009 38.487 -0.281 0.000 1.680 113 N HN 0.388 nan 8.380 nan 0.000 0.594 114 L N 2.516 123.573 121.223 -0.277 0.000 2.504 114 L HA 0.490 4.830 4.340 0.000 0.000 0.265 114 L C -1.745 174.910 176.870 -0.358 0.000 0.975 114 L CA -0.367 54.314 54.840 -0.265 0.000 0.864 114 L CB 1.310 43.279 42.059 -0.150 0.000 1.212 114 L HN 0.434 nan 8.230 nan 0.000 0.416 115 L N 4.911 125.820 121.223 -0.524 0.000 2.326 115 L HA 0.586 4.926 4.340 0.000 0.000 0.278 115 L C -0.378 176.296 176.870 -0.326 0.000 1.092 115 L CA -0.043 54.421 54.840 -0.628 0.000 0.810 115 L CB 1.718 43.167 42.059 -1.017 0.000 1.153 115 L HN 0.307 nan 8.230 nan 0.000 0.439 116 V N 2.532 122.274 119.914 -0.287 0.000 2.444 116 V HA 0.283 4.403 4.120 0.000 0.000 0.294 116 V C -0.591 175.325 176.094 -0.297 0.000 1.022 116 V CA -0.693 61.447 62.300 -0.267 0.000 0.850 116 V CB 1.737 33.258 31.823 -0.504 0.000 0.992 116 V HN 0.849 nan 8.190 nan 0.000 0.426 117 c N 4.777 123.343 118.600 -0.056 0.000 2.239 117 c HA 0.610 5.180 4.570 0.000 0.000 0.325 117 c C 0.804 174.765 174.090 -0.214 0.000 1.231 117 c CA -0.216 55.970 56.329 -0.238 0.000 1.652 117 c CB 0.099 42.307 42.510 -0.503 0.000 2.284 117 c HN 0.907 nan 8.230 nan 0.000 0.499 118 S N 5.683 121.258 115.700 -0.207 0.000 2.512 118 S HA 0.477 4.947 4.470 0.000 0.000 0.291 118 S C -0.478 174.107 174.600 -0.025 0.000 1.151 118 S CA -0.454 57.697 58.200 -0.081 0.000 1.120 118 S CB 0.093 63.286 63.200 -0.013 0.000 1.029 118 S HN 0.672 nan 8.310 nan 0.000 0.485 119 V N 6.578 126.491 119.914 -0.003 0.000 2.455 119 V HA 0.412 4.532 4.120 0.000 0.000 0.273 119 V C 0.211 176.442 176.094 0.229 0.000 1.045 119 V CA -0.556 61.781 62.300 0.061 0.000 0.976 119 V CB 0.411 32.207 31.823 -0.044 0.000 0.993 119 V HN 0.780 nan 8.190 nan 0.000 0.475 120 N N 3.437 122.256 118.700 0.197 0.000 2.238 120 N HA 0.470 5.210 4.740 0.000 0.000 0.302 120 N C 0.895 176.472 175.510 0.112 0.000 1.072 120 N CA 0.103 53.238 53.050 0.141 0.000 0.792 120 N CB 2.093 40.625 38.487 0.076 0.000 1.425 120 N HN 0.926 nan 8.380 nan 0.000 0.478 121 G N 1.024 109.813 108.800 -0.019 0.000 2.166 121 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 121 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 121 G C 0.015 174.914 174.900 -0.002 0.000 0.986 121 G CA 0.697 45.781 45.100 -0.028 0.000 0.683 121 G HN 0.619 nan 8.290 nan 0.000 0.527 122 F N -1.205 118.745 119.950 -0.001 0.000 2.418 122 F HA 0.719 5.246 4.527 0.000 0.000 0.341 122 F C 1.137 176.985 175.800 0.080 0.000 1.120 122 F CA -1.304 56.634 58.000 -0.104 0.000 1.232 122 F CB 0.522 39.263 39.000 -0.432 0.000 1.175 122 F HN 0.002 nan 8.300 nan 0.000 0.569 123 Y N 2.263 122.712 120.300 0.247 0.000 2.380 123 Y HA 0.335 4.885 4.550 0.000 0.000 0.255 123 Y C -1.805 174.257 175.900 0.271 0.000 1.051 123 Y CA -0.188 58.086 58.100 0.291 0.000 1.097 123 Y CB -0.935 37.704 38.460 0.299 0.000 1.034 123 Y HN 0.391 nan 8.280 nan 0.000 0.479 124 P HA -0.107 nan 4.420 nan 0.000 0.252 124 P C 0.533 177.683 177.300 -0.250 0.000 1.136 124 P CA 1.543 64.683 63.100 0.067 0.000 0.778 124 P CB 0.216 31.966 31.700 0.083 0.000 0.722 125 G N 3.563 111.892 108.800 -0.786 0.000 2.556 125 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 125 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 125 G C 0.776 175.473 174.900 -0.338 0.000 1.156 125 G CA 0.575 45.029 45.100 -1.077 0.000 0.766 125 G HN 0.647 nan 8.290 nan 0.000 0.583 126 S N 0.019 115.593 115.700 -0.211 0.000 2.629 126 S HA 0.312 4.782 4.470 0.000 0.000 0.302 126 S C -0.162 174.376 174.600 -0.103 0.000 1.244 126 S CA -0.030 58.090 58.200 -0.135 0.000 1.098 126 S CB -0.201 62.919 63.200 -0.133 0.000 0.858 126 S HN 0.360 nan 8.310 nan 0.000 0.502 127 I N 3.021 123.521 120.570 -0.117 0.000 3.229 127 I HA 0.559 4.729 4.170 0.000 0.000 0.313 127 I C -1.522 174.496 176.117 -0.166 0.000 1.317 127 I CA -0.638 60.557 61.300 -0.175 0.000 0.940 127 I CB 2.133 39.863 38.000 -0.450 0.000 1.315 127 I HN 0.724 nan 8.210 nan 0.000 0.484 128 E N 3.191 123.278 120.200 -0.187 0.000 2.343 128 E HA 0.475 4.825 4.350 0.000 0.000 0.288 128 E C -2.154 174.324 176.600 -0.203 0.000 0.907 128 E CA -0.521 55.784 56.400 -0.159 0.000 0.792 128 E CB 2.172 31.803 29.700 -0.114 0.000 1.275 128 E HN 0.360 nan 8.360 nan 0.000 0.402 129 V N 3.826 123.609 119.914 -0.219 0.000 2.581 129 V HA 0.649 4.769 4.120 0.000 0.000 0.303 129 V C -0.109 175.801 176.094 -0.307 0.000 1.041 129 V CA -0.748 61.373 62.300 -0.300 0.000 0.907 129 V CB 1.697 33.318 31.823 -0.336 0.000 0.994 129 V HN 0.620 nan 8.190 nan 0.000 0.442 130 R N 2.093 122.329 120.500 -0.440 0.000 2.628 130 R HA 0.440 4.780 4.340 0.000 0.000 0.288 130 R C -1.838 174.098 176.300 -0.607 0.000 0.980 130 R CA -0.466 55.346 56.100 -0.479 0.000 0.891 130 R CB 2.376 32.292 30.300 -0.639 0.000 1.188 130 R HN 0.721 nan 8.270 nan 0.000 0.450 131 W N 3.453 124.558 121.300 -0.325 0.000 2.294 131 W HA 0.389 5.049 4.660 0.000 0.000 0.314 131 W C -0.722 175.799 176.519 0.003 0.000 1.044 131 W CA -0.390 56.863 57.345 -0.154 0.000 1.284 131 W CB 0.962 30.409 29.460 -0.023 0.000 1.231 131 W HN 0.416 nan 8.180 nan 0.000 0.419 132 F N 4.225 124.444 119.950 0.447 0.000 2.361 132 F HA 0.350 4.877 4.527 0.000 0.000 0.364 132 F C 0.826 176.768 175.800 0.237 0.000 1.120 132 F CA -1.140 57.018 58.000 0.264 0.000 1.102 132 F CB 0.894 39.990 39.000 0.159 0.000 1.183 132 F HN 0.097 nan 8.300 nan 0.000 0.476 133 R N 4.916 125.607 120.500 0.320 0.000 2.235 133 R HA 0.117 4.457 4.340 0.000 0.000 0.338 133 R C -0.254 175.996 176.300 -0.083 0.000 1.087 133 R CA -0.134 55.946 56.100 -0.035 0.000 0.948 133 R CB -0.046 30.206 30.300 -0.080 0.000 1.099 133 R HN 0.707 nan 8.270 nan 0.000 0.483 134 N N 2.829 121.463 118.700 -0.110 0.000 2.641 134 N HA -0.177 4.563 4.740 0.000 0.000 0.267 134 N C -1.161 174.309 175.510 -0.067 0.000 1.087 134 N CA 1.413 54.411 53.050 -0.087 0.000 0.731 134 N CB -0.899 37.514 38.487 -0.122 0.000 0.886 134 N HN 0.754 nan 8.380 nan 0.000 0.547 135 S N -0.150 115.522 115.700 -0.047 0.000 3.255 135 S HA -0.248 4.222 4.470 0.000 0.000 0.358 135 S C 0.088 174.518 174.600 -0.283 0.000 0.915 135 S CA 1.135 59.208 58.200 -0.211 0.000 1.335 135 S CB -0.539 62.562 63.200 -0.166 0.000 0.938 135 S HN 0.681 nan 8.310 nan 0.000 0.550 136 Q N 0.951 120.596 119.800 -0.259 0.000 2.548 136 Q HA 0.157 4.497 4.340 0.000 0.000 0.232 136 Q C -0.638 175.432 176.000 0.117 0.000 0.838 136 Q CA -0.487 55.235 55.803 -0.135 0.000 1.032 136 Q CB 1.197 29.903 28.738 -0.053 0.000 1.548 136 Q HN 0.516 nan 8.270 nan 0.000 0.479 137 E N 2.037 122.351 120.200 0.190 0.000 2.765 137 E HA -0.161 4.189 4.350 0.000 0.000 0.256 137 E C -0.282 176.501 176.600 0.304 0.000 0.935 137 E CA 0.741 57.433 56.400 0.487 0.000 0.954 137 E CB 0.598 30.511 29.700 0.355 0.000 0.908 137 E HN 0.414 nan 8.360 nan 0.000 0.500 138 E N 3.267 123.662 120.200 0.325 0.000 2.368 138 E HA 0.043 4.393 4.350 0.000 0.000 0.283 138 E C 0.191 176.892 176.600 0.169 0.000 1.476 138 E CA -0.131 56.405 56.400 0.226 0.000 1.786 138 E CB -0.359 29.495 29.700 0.257 0.000 1.518 138 E HN 0.484 nan 8.360 nan 0.000 0.456 139 K N -0.788 119.700 120.400 0.147 0.000 2.412 139 K HA -0.195 4.125 4.320 0.000 0.000 0.202 139 K C 0.427 177.076 176.600 0.082 0.000 1.042 139 K CA 1.494 57.844 56.287 0.106 0.000 0.934 139 K CB -0.590 31.962 32.500 0.087 0.000 0.742 139 K HN 0.175 nan 8.250 nan 0.000 0.492 140 A N -2.126 120.742 122.820 0.080 0.000 2.568 140 A HA 0.677 4.997 4.320 0.000 0.000 0.291 140 A C 0.596 178.210 177.584 0.051 0.000 1.159 140 A CA -0.570 51.502 52.037 0.059 0.000 0.679 140 A CB 0.518 19.545 19.000 0.045 0.000 1.285 140 A HN 0.751 nan 8.150 nan 0.000 0.428 141 G N -1.402 107.418 108.800 0.034 0.000 2.221 141 G HA2 0.061 4.021 3.960 0.000 0.000 0.265 141 G HA3 0.061 4.021 3.960 0.000 0.000 0.265 141 G C -0.095 174.807 174.900 0.004 0.000 1.041 141 G CA 0.388 45.497 45.100 0.015 0.000 0.807 141 G HN 1.619 nan 8.290 nan 0.000 0.502 142 V N -0.317 119.617 119.914 0.033 0.000 2.604 142 V HA 0.700 4.821 4.120 0.000 0.000 0.305 142 V C 0.171 176.297 176.094 0.054 0.000 1.043 142 V CA -0.903 61.432 62.300 0.058 0.000 0.888 142 V CB 2.200 34.105 31.823 0.137 0.000 0.995 142 V HN 0.280 nan 8.190 nan 0.000 0.429 143 V N 3.394 123.339 119.914 0.052 0.000 2.487 143 V HA 0.599 4.719 4.120 0.000 0.000 0.298 143 V C 0.009 176.136 176.094 0.054 0.000 1.028 143 V CA -0.256 62.069 62.300 0.041 0.000 0.860 143 V CB 1.924 33.760 31.823 0.021 0.000 0.991 143 V HN 0.899 nan 8.190 nan 0.000 0.427 144 S N 2.444 118.169 115.700 0.042 0.000 2.537 144 S HA 0.426 4.896 4.470 0.000 0.000 0.301 144 S C 1.168 175.786 174.600 0.030 0.000 1.092 144 S CA 0.196 58.418 58.200 0.036 0.000 1.048 144 S CB 1.938 65.153 63.200 0.026 0.000 1.053 144 S HN 0.969 nan 8.310 nan 0.000 0.501 145 T N 1.018 115.591 114.554 0.031 0.000 3.067 145 T HA 0.467 4.817 4.350 0.000 0.000 0.261 145 T C 1.283 176.003 174.700 0.034 0.000 1.110 145 T CA 0.644 62.764 62.100 0.032 0.000 1.113 145 T CB -0.947 67.944 68.868 0.038 0.000 0.917 145 T HN 1.750 nan 8.240 nan 0.000 0.499 146 G N 1.015 109.837 108.800 0.037 0.000 2.627 146 G HA2 0.019 3.979 3.960 0.000 0.000 0.214 146 G HA3 0.019 3.979 3.960 0.000 0.000 0.214 146 G C -1.057 173.886 174.900 0.071 0.000 1.331 146 G CA -0.459 44.666 45.100 0.042 0.000 0.891 146 G HN 0.617 nan 8.290 nan 0.000 0.539 147 L N 0.180 121.456 121.223 0.089 0.000 2.312 147 L HA 0.809 5.149 4.340 0.000 0.000 0.281 147 L C 0.268 177.223 176.870 0.141 0.000 1.070 147 L CA -0.556 54.381 54.840 0.160 0.000 0.805 147 L CB 1.105 43.272 42.059 0.178 0.000 1.174 147 L HN 0.515 nan 8.230 nan 0.000 0.434 148 I N 4.239 124.898 120.570 0.149 0.000 2.418 148 I HA 0.303 4.473 4.170 0.000 0.000 0.287 148 I C -0.419 175.630 176.117 -0.114 0.000 1.008 148 I CA -0.558 60.756 61.300 0.023 0.000 1.104 148 I CB 1.724 39.727 38.000 0.005 0.000 1.264 148 I HN 0.580 nan 8.210 nan 0.000 0.438 149 Q N 5.771 125.407 119.800 -0.274 0.000 2.314 149 Q HA 0.217 4.557 4.340 0.000 0.000 0.257 149 Q C 0.048 175.807 176.000 -0.402 0.000 0.975 149 Q CA -0.382 55.051 55.803 -0.616 0.000 0.933 149 Q CB 0.866 29.255 28.738 -0.582 0.000 1.195 149 Q HN 0.553 nan 8.270 nan 0.000 0.426 150 N N 3.201 121.658 118.700 -0.404 0.000 2.463 150 N HA 0.039 4.779 4.740 0.000 0.000 0.181 150 N C 0.853 176.246 175.510 -0.195 0.000 1.078 150 N CA 0.953 53.864 53.050 -0.231 0.000 0.902 150 N CB 0.440 38.825 38.487 -0.170 0.000 0.970 150 N HN 0.923 nan 8.380 nan 0.000 0.451 151 G N 1.566 110.205 108.800 -0.268 0.000 2.179 151 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 151 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 151 G C -0.040 174.801 174.900 -0.099 0.000 0.977 151 G CA 0.555 45.538 45.100 -0.196 0.000 0.641 151 G HN 0.535 nan 8.290 nan 0.000 0.533 152 D N -1.792 118.576 120.400 -0.052 0.000 2.670 152 D HA 0.305 4.945 4.640 0.000 0.000 0.255 152 D C 0.476 176.962 176.300 0.310 0.000 1.286 152 D CA -1.222 52.850 54.000 0.119 0.000 0.830 152 D CB -0.870 39.971 40.800 0.068 0.000 1.065 152 D HN 0.631 nan 8.370 nan 0.000 0.486 153 W N 0.634 121.938 121.300 0.007 0.000 5.324 153 W HA -0.195 4.465 4.660 0.000 0.000 0.404 153 W C -0.083 176.644 176.519 0.347 0.000 1.566 153 W CA 1.044 58.535 57.345 0.244 0.000 0.927 153 W CB -2.425 27.140 29.460 0.175 0.000 2.757 153 W HN 0.418 nan 8.180 nan 0.000 1.382 154 T N -3.152 111.502 114.554 0.166 0.000 2.827 154 T HA 0.761 5.111 4.350 0.000 0.000 0.328 154 T C -0.750 173.828 174.700 -0.202 0.000 1.598 154 T CA -1.171 61.000 62.100 0.119 0.000 1.043 154 T CB 1.986 70.887 68.868 0.056 0.000 1.447 154 T HN 0.046 nan 8.240 nan 0.000 0.491 155 F N 0.541 120.108 119.950 -0.638 0.000 2.691 155 F HA 0.866 5.393 4.527 0.000 0.000 0.334 155 F C -0.045 175.256 175.800 -0.832 0.000 1.107 155 F CA -0.767 56.792 58.000 -0.734 0.000 0.991 155 F CB 2.001 40.472 39.000 -0.881 0.000 1.400 155 F HN 1.026 nan 8.300 nan 0.000 0.503 156 Q N -0.637 119.024 119.800 -0.230 0.000 2.522 156 Q HA 0.712 5.052 4.340 0.000 0.000 0.285 156 Q C -1.675 174.445 176.000 0.199 0.000 0.982 156 Q CA -0.934 54.878 55.803 0.016 0.000 0.805 156 Q CB 2.666 31.405 28.738 0.002 0.000 1.457 156 Q HN 0.684 nan 8.270 nan 0.000 0.394 157 T N 0.592 115.298 114.554 0.253 0.000 2.886 157 T HA 0.599 4.949 4.350 0.000 0.000 0.330 157 T C -2.206 172.544 174.700 0.083 0.000 1.488 157 T CA -0.487 61.714 62.100 0.168 0.000 1.054 157 T CB 1.392 70.378 68.868 0.197 0.000 1.348 157 T HN 0.510 nan 8.240 nan 0.000 0.489 158 L N 3.514 124.764 121.223 0.045 0.000 2.406 158 L HA 0.697 5.037 4.340 0.000 0.000 0.272 158 L C -0.717 176.159 176.870 0.010 0.000 0.980 158 L CA -0.674 54.174 54.840 0.012 0.000 0.831 158 L CB 2.165 44.241 42.059 0.028 0.000 1.253 158 L HN 0.484 nan 8.230 nan 0.000 0.406 159 V N 3.828 123.735 119.914 -0.012 0.000 2.384 159 V HA 0.577 4.697 4.120 0.000 0.000 0.287 159 V C 0.065 176.297 176.094 0.230 0.000 1.020 159 V CA -0.498 61.833 62.300 0.051 0.000 0.850 159 V CB 1.457 33.247 31.823 -0.055 0.000 0.987 159 V HN 0.694 nan 8.190 nan 0.000 0.436 160 M N 5.228 124.964 119.600 0.227 0.000 2.508 160 M HA 0.600 5.081 4.480 0.000 0.000 0.327 160 M C -0.971 175.352 176.300 0.038 0.000 1.160 160 M CA -0.476 54.932 55.300 0.180 0.000 0.980 160 M CB 2.534 35.146 32.600 0.019 0.000 1.693 160 M HN 0.413 nan 8.290 nan 0.000 0.452 161 L N 2.981 123.987 121.223 -0.362 0.000 2.319 161 L HA 0.423 4.763 4.340 0.000 0.000 0.281 161 L C -0.566 176.024 176.870 -0.467 0.000 1.005 161 L CA -0.456 54.000 54.840 -0.640 0.000 0.828 161 L CB 1.354 42.497 42.059 -1.527 0.000 1.227 161 L HN 0.759 nan 8.230 nan 0.000 0.415 162 E N 3.091 123.132 120.200 -0.264 0.000 2.115 162 E HA 0.483 4.833 4.350 0.000 0.000 0.282 162 E C -0.749 175.753 176.600 -0.164 0.000 0.987 162 E CA -0.591 55.696 56.400 -0.188 0.000 0.797 162 E CB 1.355 31.006 29.700 -0.081 0.000 1.086 162 E HN 0.528 nan 8.360 nan 0.000 0.397 163 T N -1.621 112.818 114.554 -0.192 0.000 2.821 163 T HA 0.375 4.725 4.350 0.000 0.000 0.306 163 T C -0.237 174.440 174.700 -0.039 0.000 1.313 163 T CA -0.993 61.052 62.100 -0.092 0.000 1.012 163 T CB 1.200 70.006 68.868 -0.103 0.000 1.298 163 T HN 0.412 nan 8.240 nan 0.000 0.502 164 V N -0.488 119.465 119.914 0.066 0.000 2.356 164 V HA 0.503 4.623 4.120 0.000 0.000 0.258 164 V C -2.805 173.379 176.094 0.150 0.000 1.065 164 V CA -2.186 60.167 62.300 0.089 0.000 0.935 164 V CB -0.267 31.618 31.823 0.102 0.000 1.061 164 V HN 0.724 nan 8.190 nan 0.000 0.484 165 P HA 0.335 nan 4.420 nan 0.000 0.265 165 P C -0.377 177.027 177.300 0.172 0.000 1.222 165 P CA 0.162 63.398 63.100 0.227 0.000 0.767 165 P CB 0.368 32.195 31.700 0.211 0.000 0.801 166 R N 1.691 122.300 120.500 0.181 0.000 2.532 166 R HA 0.415 4.755 4.340 0.000 0.000 0.295 166 R C 0.399 176.725 176.300 0.042 0.000 0.968 166 R CA -0.582 55.570 56.100 0.086 0.000 0.916 166 R CB 0.845 31.180 30.300 0.058 0.000 1.124 166 R HN 0.171 nan 8.270 nan 0.000 0.463 167 S N 1.368 117.074 115.700 0.011 0.000 4.120 167 S HA 0.353 4.823 4.470 0.000 0.000 0.215 167 S C 0.613 175.192 174.600 -0.035 0.000 1.347 167 S CA 0.779 58.964 58.200 -0.025 0.000 0.889 167 S CB -0.799 62.389 63.200 -0.020 0.000 1.585 167 S HN 0.798 nan 8.310 nan 0.000 0.447 168 G N 2.362 111.134 108.800 -0.047 0.000 4.081 168 G HA2 0.005 3.965 3.960 0.000 0.000 0.192 168 G HA3 0.005 3.965 3.960 0.000 0.000 0.192 168 G C -0.435 174.421 174.900 -0.073 0.000 0.917 168 G CA -0.611 44.456 45.100 -0.054 0.000 0.915 168 G HN 0.524 nan 8.290 nan 0.000 0.330 169 E N 1.238 121.389 120.200 -0.082 0.000 2.529 169 E HA 0.314 4.664 4.350 0.000 0.000 0.259 169 E C 0.007 176.514 176.600 -0.156 0.000 0.966 169 E CA 0.551 56.842 56.400 -0.181 0.000 0.937 169 E CB 1.464 31.001 29.700 -0.272 0.000 0.923 169 E HN 0.525 nan 8.360 nan 0.000 0.468 170 V N 1.897 121.713 119.914 -0.163 0.000 2.304 170 V HA 0.303 4.423 4.120 0.000 0.000 0.278 170 V C -0.950 175.181 176.094 0.062 0.000 1.018 170 V CA -0.996 61.297 62.300 -0.012 0.000 0.814 170 V CB -0.322 31.505 31.823 0.006 0.000 1.021 170 V HN 0.412 nan 8.190 nan 0.000 0.440 171 Y N 2.920 123.362 120.300 0.236 0.000 2.335 171 Y HA 0.642 5.192 4.550 0.000 0.000 0.331 171 Y C 1.256 177.439 175.900 0.471 0.000 1.094 171 Y CA -0.240 58.063 58.100 0.339 0.000 1.253 171 Y CB 1.457 40.075 38.460 0.262 0.000 1.203 171 Y HN 0.804 nan 8.280 nan 0.000 0.508 172 T N -0.302 114.642 114.554 0.650 0.000 2.863 172 T HA 0.445 4.795 4.350 0.000 0.000 0.285 172 T C -0.973 173.869 174.700 0.238 0.000 1.009 172 T CA -0.890 61.482 62.100 0.453 0.000 0.989 172 T CB 1.336 70.411 68.868 0.345 0.000 1.004 172 T HN 0.758 nan 8.240 nan 0.000 0.455 173 c N 3.234 121.739 118.600 -0.158 0.000 2.281 173 c HA 0.601 5.171 4.570 0.000 0.000 0.325 173 c C -0.079 173.753 174.090 -0.431 0.000 1.282 173 c CA -0.289 55.610 56.329 -0.717 0.000 1.640 173 c CB -0.041 41.866 42.510 -1.005 0.000 2.288 173 c HN 1.020 nan 8.230 nan 0.000 0.507 174 Q N 4.587 124.083 119.800 -0.506 0.000 2.333 174 Q HA 0.630 4.970 4.340 0.000 0.000 0.265 174 Q C -1.489 174.310 176.000 -0.335 0.000 0.989 174 Q CA -0.382 55.212 55.803 -0.348 0.000 0.842 174 Q CB 1.615 30.129 28.738 -0.373 0.000 1.262 174 Q HN 0.713 nan 8.270 nan 0.000 0.451 175 V N 4.525 124.292 119.914 -0.246 0.000 2.384 175 V HA 0.341 4.461 4.120 0.000 0.000 0.287 175 V C -0.642 175.356 176.094 -0.160 0.000 1.020 175 V CA -0.576 61.581 62.300 -0.238 0.000 0.850 175 V CB 1.615 33.287 31.823 -0.251 0.000 0.987 175 V HN 0.781 nan 8.190 nan 0.000 0.436 176 E N 4.552 124.664 120.200 -0.147 0.000 2.129 176 E HA 0.487 4.837 4.350 0.000 0.000 0.268 176 E C -1.023 175.545 176.600 -0.053 0.000 0.900 176 E CA -0.520 55.830 56.400 -0.084 0.000 0.755 176 E CB 1.905 31.558 29.700 -0.078 0.000 1.117 176 E HN 0.717 nan 8.360 nan 0.000 0.410 177 H N 4.025 123.009 119.070 -0.143 0.000 2.947 177 H HA 0.177 4.733 4.556 0.000 0.000 0.354 177 H C -2.531 172.759 175.328 -0.063 0.000 1.085 177 H CA -2.048 53.917 56.048 -0.139 0.000 1.253 177 H CB 2.405 32.038 29.762 -0.214 0.000 1.757 177 H HN 0.274 nan 8.280 nan 0.000 0.523 178 P HA -0.044 nan 4.420 nan 0.000 0.272 178 P C 0.133 177.354 177.300 -0.133 0.000 1.542 178 P CA 0.593 63.525 63.100 -0.280 0.000 0.846 178 P CB -0.584 30.940 31.700 -0.293 0.000 1.782 179 S N -1.755 114.003 115.700 0.097 0.000 2.820 179 S HA 0.214 4.684 4.470 0.000 0.000 0.265 179 S C 0.171 174.853 174.600 0.138 0.000 1.043 179 S CA -0.231 58.085 58.200 0.194 0.000 1.245 179 S CB -0.139 63.304 63.200 0.406 0.000 1.187 179 S HN 0.075 nan 8.310 nan 0.000 0.673 180 V N -1.331 118.643 119.914 0.101 0.000 2.686 180 V HA 0.663 4.783 4.120 0.000 0.000 0.306 180 V C 1.142 177.255 176.094 0.032 0.000 1.065 180 V CA -0.051 62.285 62.300 0.060 0.000 0.894 180 V CB 1.002 32.856 31.823 0.052 0.000 1.004 180 V HN 0.108 nan 8.190 nan 0.000 0.424 181 T N 2.866 117.435 114.554 0.024 0.000 2.684 181 T HA -0.046 4.304 4.350 0.000 0.000 0.267 181 T C 0.849 175.555 174.700 0.011 0.000 1.036 181 T CA 2.119 64.228 62.100 0.015 0.000 1.148 181 T CB -0.196 68.680 68.868 0.014 0.000 0.863 181 T HN 1.350 nan 8.240 nan 0.000 0.436 182 S N 0.888 116.595 115.700 0.013 0.000 2.532 182 S HA 0.703 5.173 4.470 0.000 0.000 0.301 182 S C -2.987 171.617 174.600 0.007 0.000 1.083 182 S CA -1.630 56.576 58.200 0.010 0.000 1.025 182 S CB 1.563 64.770 63.200 0.012 0.000 1.056 182 S HN 0.093 nan 8.310 nan 0.000 0.494 183 P HA 0.132 nan 4.420 nan 0.000 0.266 183 P C -1.034 176.257 177.300 -0.014 0.000 1.186 183 P CA -0.033 63.062 63.100 -0.009 0.000 0.767 183 P CB 0.274 31.974 31.700 0.000 0.000 0.820 184 L N 2.582 123.781 121.223 -0.040 0.000 2.275 184 L HA 0.463 4.803 4.340 0.000 0.000 0.288 184 L C 0.495 177.325 176.870 -0.067 0.000 1.046 184 L CA -0.176 54.636 54.840 -0.048 0.000 0.805 184 L CB 1.086 43.104 42.059 -0.068 0.000 1.193 184 L HN 0.465 nan 8.230 nan 0.000 0.426 185 T N 0.533 115.065 114.554 -0.036 0.000 2.893 185 T HA 0.755 5.105 4.350 0.000 0.000 0.293 185 T C -0.704 173.992 174.700 -0.006 0.000 1.027 185 T CA -0.744 61.337 62.100 -0.031 0.000 0.988 185 T CB 2.192 71.075 68.868 0.025 0.000 1.043 185 T HN 0.157 nan 8.240 nan 0.000 0.461 186 V N 2.113 122.023 119.914 -0.007 0.000 2.760 186 V HA 0.538 4.658 4.120 0.000 0.000 0.309 186 V C -0.616 175.550 176.094 0.119 0.000 1.077 186 V CA -0.885 61.441 62.300 0.044 0.000 0.910 186 V CB 2.079 33.913 31.823 0.019 0.000 1.008 186 V HN 1.046 nan 8.190 nan 0.000 0.424 187 E N 2.635 122.938 120.200 0.171 0.000 2.235 187 E HA 0.624 4.974 4.350 0.000 0.000 0.265 187 E C -1.591 175.217 176.600 0.347 0.000 0.940 187 E CA -0.753 55.798 56.400 0.251 0.000 0.819 187 E CB 2.858 32.661 29.700 0.170 0.000 1.206 187 E HN 0.603 nan 8.360 nan 0.000 0.409 188 W N 2.441 123.860 121.300 0.198 0.000 3.615 188 W HA 0.271 4.931 4.660 0.000 0.000 0.319 188 W C -1.587 175.056 176.519 0.206 0.000 1.172 188 W CA -0.387 57.062 57.345 0.173 0.000 1.240 188 W CB 1.110 30.671 29.460 0.169 0.000 1.313 188 W HN 0.535 nan 8.180 nan 0.000 0.487 189 R N 5.141 125.210 120.500 -0.719 0.000 2.739 189 R HA 0.857 5.197 4.340 0.000 0.000 0.271 189 R C 0.148 175.915 176.300 -0.889 0.000 1.010 189 R CA -0.097 55.624 56.100 -0.632 0.000 0.897 189 R CB 0.805 30.978 30.300 -0.213 0.000 1.236 189 R HN 1.266 nan 8.270 nan 0.000 0.466 190 A N 0.000 122.471 122.820 -0.581 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.824 52.037 -0.356 0.000 0.836 190 A CB 0.000 18.895 19.000 -0.175 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486