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 2boc_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.285 176.300 -0.025 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 1 D CB 0.000 40.767 40.800 -0.054 0.000 0.688 2 I N 0.974 121.518 120.570 -0.043 0.000 2.556 2 I HA 0.181 4.351 4.170 0.000 0.000 0.284 2 I C -0.035 176.049 176.117 -0.056 0.000 1.114 2 I CA -0.376 60.895 61.300 -0.047 0.000 1.418 2 I CB 0.274 38.230 38.000 -0.073 0.000 1.394 2 I HN 0.268 nan 8.210 nan 0.000 0.552 3 L N 8.424 129.627 121.223 -0.034 0.000 2.272 3 L HA 0.459 4.799 4.340 0.000 0.000 0.289 3 L C -0.724 176.131 176.870 -0.026 0.000 1.032 3 L CA -0.112 54.714 54.840 -0.024 0.000 0.810 3 L CB 0.927 42.984 42.059 -0.004 0.000 1.205 3 L HN 0.386 nan 8.230 nan 0.000 0.422 4 L N 5.018 126.220 121.223 -0.035 0.000 2.295 4 L HA 0.550 4.890 4.340 0.000 0.000 0.285 4 L C -0.251 176.623 176.870 0.007 0.000 1.035 4 L CA -0.420 54.396 54.840 -0.040 0.000 0.806 4 L CB 1.624 43.624 42.059 -0.098 0.000 1.214 4 L HN 0.596 nan 8.230 nan 0.000 0.426 5 T N 2.462 117.033 114.554 0.029 0.000 2.864 5 T HA 0.305 4.655 4.350 0.000 0.000 0.310 5 T C -0.392 174.356 174.700 0.080 0.000 1.040 5 T CA -0.612 61.520 62.100 0.053 0.000 0.977 5 T CB 0.942 69.842 68.868 0.053 0.000 0.976 5 T HN 0.461 nan 8.240 nan 0.000 0.459 6 Q N 1.998 121.849 119.800 0.085 0.000 2.360 6 Q HA 0.589 4.929 4.340 0.000 0.000 0.254 6 Q C -0.442 175.624 176.000 0.111 0.000 0.975 6 Q CA -0.474 55.402 55.803 0.121 0.000 0.912 6 Q CB 1.429 30.236 28.738 0.116 0.000 1.212 6 Q HN 0.513 nan 8.270 nan 0.000 0.452 7 S N 2.989 118.763 115.700 0.124 0.000 2.536 7 S HA 0.670 5.140 4.470 0.000 0.000 0.287 7 S C -2.483 172.183 174.600 0.110 0.000 1.101 7 S CA -1.385 56.875 58.200 0.100 0.000 0.950 7 S CB 1.238 64.483 63.200 0.076 0.000 1.056 7 S HN 0.391 nan 8.310 nan 0.000 0.481 8 P HA 0.387 nan 4.420 nan 0.000 0.278 8 P C 0.287 177.645 177.300 0.095 0.000 1.258 8 P CA -0.508 62.639 63.100 0.079 0.000 0.811 8 P CB 0.950 32.686 31.700 0.059 0.000 1.063 9 A N 1.663 124.527 122.820 0.074 0.000 2.015 9 A HA 0.035 4.355 4.320 0.000 0.000 0.219 9 A C 1.174 178.805 177.584 0.079 0.000 1.163 9 A CA 1.088 53.165 52.037 0.067 0.000 0.646 9 A CB -0.690 18.338 19.000 0.048 0.000 0.806 9 A HN 0.554 nan 8.150 nan 0.000 0.448 10 I N -1.241 119.379 120.570 0.083 0.000 2.730 10 I HA 0.471 4.641 4.170 0.000 0.000 0.298 10 I C -1.475 174.700 176.117 0.096 0.000 1.089 10 I CA -0.860 60.498 61.300 0.097 0.000 1.041 10 I CB 2.313 40.359 38.000 0.077 0.000 1.235 10 I HN -0.011 nan 8.210 nan 0.000 0.423 11 L N 3.748 125.039 121.223 0.113 0.000 2.404 11 L HA 0.435 4.775 4.340 0.000 0.000 0.272 11 L C -0.661 176.241 176.870 0.054 0.000 0.980 11 L CA 0.094 54.974 54.840 0.066 0.000 0.836 11 L CB 1.790 43.886 42.059 0.062 0.000 1.238 11 L HN 0.438 nan 8.230 nan 0.000 0.408 12 S N 2.590 118.310 115.700 0.032 0.000 2.456 12 S HA 0.817 5.287 4.470 0.000 0.000 0.316 12 S C -0.975 173.627 174.600 0.004 0.000 1.089 12 S CA -0.401 57.824 58.200 0.042 0.000 1.101 12 S CB 1.458 64.697 63.200 0.065 0.000 0.995 12 S HN 0.422 nan 8.310 nan 0.000 0.468 13 V N 3.887 123.796 119.914 -0.008 0.000 3.007 13 V HA 0.683 4.803 4.120 0.000 0.000 0.311 13 V C -0.558 175.512 176.094 -0.040 0.000 1.120 13 V CA -0.563 61.711 62.300 -0.044 0.000 0.980 13 V CB 2.567 34.334 31.823 -0.092 0.000 1.033 13 V HN 0.833 nan 8.190 nan 0.000 0.429 14 S N 5.714 121.385 115.700 -0.048 0.000 2.610 14 S HA 0.553 5.023 4.470 0.000 0.000 0.273 14 S C -2.735 171.824 174.600 -0.068 0.000 1.274 14 S CA -1.026 57.142 58.200 -0.052 0.000 1.023 14 S CB 1.118 64.293 63.200 -0.041 0.000 0.962 14 S HN 0.750 nan 8.310 nan 0.000 0.523 15 P HA 0.198 nan 4.420 nan 0.000 0.265 15 P C 1.115 178.372 177.300 -0.072 0.000 1.193 15 P CA 1.006 64.060 63.100 -0.076 0.000 0.765 15 P CB 0.134 31.787 31.700 -0.077 0.000 0.823 16 G N 1.634 110.387 108.800 -0.079 0.000 2.363 16 G HA2 -0.258 3.702 3.960 0.000 0.000 0.238 16 G HA3 -0.258 3.702 3.960 0.000 0.000 0.238 16 G C 0.215 175.061 174.900 -0.091 0.000 1.062 16 G CA -0.144 44.908 45.100 -0.080 0.000 0.629 16 G HN 0.572 nan 8.290 nan 0.000 0.514 17 E N 0.823 120.968 120.200 -0.091 0.000 2.461 17 E HA 0.262 4.612 4.350 0.000 0.000 0.263 17 E C 0.757 177.279 176.600 -0.131 0.000 1.143 17 E CA -0.165 56.176 56.400 -0.099 0.000 0.994 17 E CB 0.499 30.142 29.700 -0.094 0.000 0.973 17 E HN 0.454 nan 8.360 nan 0.000 0.457 18 R N 1.132 121.553 120.500 -0.133 0.000 2.390 18 R HA 0.273 4.613 4.340 0.000 0.000 0.291 18 R C -1.001 175.175 176.300 -0.206 0.000 1.070 18 R CA -0.245 55.755 56.100 -0.166 0.000 1.014 18 R CB 0.862 31.079 30.300 -0.139 0.000 1.007 18 R HN 0.280 nan 8.270 nan 0.000 0.466 19 V N 2.854 122.596 119.914 -0.286 0.000 2.823 19 V HA 0.562 4.682 4.120 0.000 0.000 0.312 19 V C -1.281 174.510 176.094 -0.505 0.000 1.072 19 V CA -0.347 61.713 62.300 -0.399 0.000 0.937 19 V CB 2.580 34.112 31.823 -0.485 0.000 1.013 19 V HN 0.861 nan 8.190 nan 0.000 0.430 20 S N 5.652 121.028 115.700 -0.541 0.000 2.733 20 S HA 0.645 5.115 4.470 0.000 0.000 0.294 20 S C -1.108 173.209 174.600 -0.471 0.000 1.149 20 S CA -0.273 57.656 58.200 -0.452 0.000 1.034 20 S CB 1.009 64.070 63.200 -0.231 0.000 1.015 20 S HN 0.544 nan 8.310 nan 0.000 0.486 21 F N 1.745 121.573 119.950 -0.204 0.000 2.408 21 F HA 0.559 5.086 4.527 0.000 0.000 0.344 21 F C 0.997 176.819 175.800 0.036 0.000 1.112 21 F CA -0.512 57.420 58.000 -0.113 0.000 1.096 21 F CB 1.337 40.222 39.000 -0.192 0.000 1.129 21 F HN 0.405 nan 8.300 nan 0.000 0.486 22 S N 2.270 118.163 115.700 0.321 0.000 2.608 22 S HA 0.669 5.139 4.470 0.000 0.000 0.291 22 S C -1.134 173.711 174.600 0.409 0.000 1.146 22 S CA -0.469 57.924 58.200 0.322 0.000 1.043 22 S CB 1.255 64.569 63.200 0.191 0.000 1.037 22 S HN 0.839 nan 8.310 nan 0.000 0.520 23 c N 5.115 123.954 118.600 0.398 0.000 2.607 23 c HA 0.636 5.206 4.570 0.000 0.000 0.350 23 c C -1.057 173.185 174.090 0.252 0.000 1.101 23 c CA -0.580 55.907 56.329 0.263 0.000 1.282 23 c CB 0.150 42.735 42.510 0.125 0.000 1.825 23 c HN 1.027 nan 8.230 nan 0.000 0.460 24 R N 3.873 124.471 120.500 0.163 0.000 2.534 24 R HA 0.735 5.075 4.340 0.000 0.000 0.301 24 R C -0.270 176.095 176.300 0.109 0.000 0.961 24 R CA -0.294 55.907 56.100 0.168 0.000 0.871 24 R CB 2.001 32.373 30.300 0.119 0.000 1.170 24 R HN 0.827 nan 8.270 nan 0.000 0.446 25 A N 1.048 123.955 122.820 0.146 0.000 2.304 25 A HA 0.226 4.546 4.320 0.000 0.000 0.301 25 A C 1.123 178.743 177.584 0.061 0.000 1.132 25 A CA -0.473 51.610 52.037 0.077 0.000 0.819 25 A CB 0.912 19.976 19.000 0.108 0.000 1.094 25 A HN 0.879 nan 8.150 nan 0.000 0.492 26 S N 0.535 116.253 115.700 0.029 0.000 2.507 26 S HA 0.023 4.493 4.470 0.000 0.000 0.235 26 S C 0.529 175.148 174.600 0.031 0.000 0.988 26 S CA 1.024 59.239 58.200 0.026 0.000 0.944 26 S CB -0.522 62.685 63.200 0.012 0.000 0.762 26 S HN 1.024 nan 8.310 nan 0.000 0.526 27 Q N -0.644 119.179 119.800 0.040 0.000 2.647 27 Q HA 0.423 4.763 4.340 0.000 0.000 0.283 27 Q C -1.258 174.779 176.000 0.061 0.000 0.943 27 Q CA -0.816 55.012 55.803 0.042 0.000 0.813 27 Q CB 0.701 29.458 28.738 0.032 0.000 1.477 27 Q HN 0.013 nan 8.270 nan 0.000 0.393 28 S N 0.934 116.670 115.700 0.060 0.000 2.525 28 S HA 0.242 4.712 4.470 0.000 0.000 0.285 28 S C 0.644 175.296 174.600 0.087 0.000 1.283 28 S CA -0.154 58.093 58.200 0.078 0.000 1.072 28 S CB -0.343 62.890 63.200 0.054 0.000 0.867 28 S HN 0.569 nan 8.310 nan 0.000 0.492 29 I N 2.607 123.259 120.570 0.136 0.000 3.947 29 I HA 0.516 4.686 4.170 0.000 0.000 0.327 29 I C 1.043 177.242 176.117 0.137 0.000 1.519 29 I CA -0.242 61.116 61.300 0.096 0.000 1.122 29 I CB -0.371 37.635 38.000 0.010 0.000 1.146 29 I HN 0.841 nan 8.210 nan 0.000 0.442 30 G N 3.034 111.938 108.800 0.174 0.000 2.574 30 G HA2 -0.390 3.570 3.960 0.000 0.000 0.301 30 G HA3 -0.390 3.570 3.960 0.000 0.000 0.301 30 G C 0.648 175.722 174.900 0.291 0.000 1.166 30 G CA 1.032 46.234 45.100 0.170 0.000 0.971 30 G HN 0.723 nan 8.290 nan 0.000 0.542 31 T N -2.562 112.143 114.554 0.251 0.000 3.231 31 T HA 0.436 4.786 4.350 0.000 0.000 0.292 31 T C 0.002 174.801 174.700 0.166 0.000 1.001 31 T CA 0.807 63.102 62.100 0.324 0.000 0.920 31 T CB 0.642 69.678 68.868 0.279 0.000 1.140 31 T HN 0.342 nan 8.240 nan 0.000 0.525 32 D N 1.847 122.247 120.400 -0.001 0.000 3.032 32 D HA 0.329 4.969 4.640 0.000 0.000 0.241 32 D C -0.315 175.511 176.300 -0.790 0.000 1.196 32 D CA -0.141 53.702 54.000 -0.262 0.000 0.927 32 D CB 0.067 40.788 40.800 -0.130 0.000 1.129 32 D HN 0.397 nan 8.370 nan 0.000 0.458 33 I N 0.736 120.786 120.570 -0.867 0.000 2.562 33 I HA 0.237 4.407 4.170 0.000 0.000 0.301 33 I C -0.704 174.780 176.117 -1.054 0.000 1.003 33 I CA -0.630 60.026 61.300 -1.074 0.000 1.127 33 I CB 1.350 38.641 38.000 -1.181 0.000 1.304 33 I HN 0.033 nan 8.210 nan 0.000 0.446 34 H N 4.252 122.972 119.070 -0.585 0.000 2.806 34 H HA 0.320 4.876 4.556 0.000 0.000 0.367 34 H C -1.756 173.224 175.328 -0.580 0.000 1.136 34 H CA -0.707 55.041 56.048 -0.501 0.000 1.178 34 H CB 1.020 30.492 29.762 -0.484 0.000 1.718 34 H HN 0.557 nan 8.280 nan 0.000 0.540 35 W N 2.175 123.306 121.300 -0.283 0.000 2.475 35 W HA 0.435 5.095 4.660 0.000 0.000 0.317 35 W C -0.741 175.512 176.519 -0.444 0.000 1.046 35 W CA -0.504 56.718 57.345 -0.205 0.000 1.215 35 W CB 0.942 30.379 29.460 -0.039 0.000 1.335 35 W HN 0.419 nan 8.180 nan 0.000 0.471 36 Y N 1.308 121.788 120.300 0.300 0.000 2.487 36 Y HA 0.423 4.973 4.550 0.000 0.000 0.337 36 Y C 0.140 176.103 175.900 0.104 0.000 1.076 36 Y CA -1.266 56.932 58.100 0.164 0.000 1.115 36 Y CB 1.775 40.311 38.460 0.126 0.000 1.235 36 Y HN 0.271 nan 8.280 nan 0.000 0.468 37 Q N 2.305 122.159 119.800 0.091 0.000 2.353 37 Q HA 0.367 4.707 4.340 0.000 0.000 0.268 37 Q C -1.647 174.274 176.000 -0.131 0.000 1.045 37 Q CA -0.921 54.749 55.803 -0.222 0.000 0.811 37 Q CB 2.038 30.594 28.738 -0.304 0.000 1.305 37 Q HN 0.822 nan 8.270 nan 0.000 0.447 38 Q N 4.056 123.746 119.800 -0.184 0.000 2.337 38 Q HA 0.354 4.694 4.340 0.000 0.000 0.264 38 Q C -1.191 174.745 176.000 -0.107 0.000 1.007 38 Q CA -0.498 55.255 55.803 -0.082 0.000 0.727 38 Q CB 1.273 30.025 28.738 0.023 0.000 1.256 38 Q HN 0.580 nan 8.270 nan 0.000 0.467 39 R N 1.447 121.896 120.500 -0.084 0.000 2.531 39 R HA 0.274 4.614 4.340 0.000 0.000 0.273 39 R C -0.196 176.086 176.300 -0.029 0.000 1.070 39 R CA -0.367 55.701 56.100 -0.054 0.000 1.112 39 R CB 0.678 30.955 30.300 -0.038 0.000 1.049 39 R HN 0.580 nan 8.270 nan 0.000 0.508 40 T N 3.376 117.922 114.554 -0.013 0.000 2.867 40 T HA -0.106 4.244 4.350 0.000 0.000 0.290 40 T C 1.005 175.700 174.700 -0.008 0.000 1.025 40 T CA 0.428 62.528 62.100 -0.001 0.000 1.146 40 T CB -0.102 68.772 68.868 0.010 0.000 1.024 40 T HN 0.678 nan 8.240 nan 0.000 0.519 41 N N 0.168 118.864 118.700 -0.007 0.000 2.863 41 N HA -0.155 4.585 4.740 0.000 0.000 0.245 41 N C 0.478 175.974 175.510 -0.023 0.000 1.001 41 N CA 1.382 54.423 53.050 -0.013 0.000 0.901 41 N CB -0.920 37.561 38.487 -0.009 0.000 1.124 41 N HN 0.860 nan 8.380 nan 0.000 0.582 42 G N -0.808 107.974 108.800 -0.029 0.000 2.509 42 G HA2 0.627 4.587 3.960 0.000 0.000 0.328 42 G HA3 0.627 4.587 3.960 0.000 0.000 0.328 42 G C -0.250 174.621 174.900 -0.049 0.000 1.194 42 G CA -0.085 44.994 45.100 -0.035 0.000 0.967 42 G HN 0.097 nan 8.290 nan 0.000 0.488 43 S N 0.601 116.271 115.700 -0.050 0.000 2.652 43 S HA 0.508 4.978 4.470 0.000 0.000 0.270 43 S C -2.214 172.348 174.600 -0.064 0.000 1.243 43 S CA -0.667 57.494 58.200 -0.066 0.000 0.999 43 S CB 1.354 64.521 63.200 -0.056 0.000 0.973 43 S HN 0.402 nan 8.310 nan 0.000 0.544 44 P HA 0.345 nan 4.420 nan 0.000 0.270 44 P C -0.653 176.671 177.300 0.039 0.000 1.223 44 P CA -0.255 62.817 63.100 -0.047 0.000 0.785 44 P CB 0.379 31.975 31.700 -0.174 0.000 0.923 45 R N 2.519 123.092 120.500 0.121 0.000 2.575 45 R HA 0.309 4.649 4.340 0.000 0.000 0.292 45 R C -1.252 175.112 176.300 0.107 0.000 1.246 45 R CA -0.434 55.715 56.100 0.081 0.000 0.973 45 R CB -0.114 30.178 30.300 -0.013 0.000 1.187 45 R HN 0.405 nan 8.270 nan 0.000 0.478 46 L N 6.287 127.588 121.223 0.130 0.000 2.559 46 L HA 0.025 4.365 4.340 0.000 0.000 0.274 46 L C -0.248 176.545 176.870 -0.127 0.000 1.205 46 L CA 0.763 55.552 54.840 -0.085 0.000 0.907 46 L CB 0.490 42.516 42.059 -0.056 0.000 1.153 46 L HN 0.919 nan 8.230 nan 0.000 0.490 47 L N 5.828 126.950 121.223 -0.169 0.000 2.433 47 L HA 0.277 4.617 4.340 0.000 0.000 0.200 47 L C 0.278 177.101 176.870 -0.078 0.000 1.059 47 L CA 0.275 55.014 54.840 -0.169 0.000 0.835 47 L CB 0.493 42.436 42.059 -0.192 0.000 1.076 47 L HN 0.505 nan 8.230 nan 0.000 0.481 48 I N 0.344 120.914 120.570 0.000 0.000 2.802 48 I HA 0.260 4.430 4.170 0.000 0.000 0.298 48 I C -0.999 175.168 176.117 0.083 0.000 1.176 48 I CA -0.456 60.902 61.300 0.096 0.000 1.025 48 I CB 2.275 40.396 38.000 0.201 0.000 1.243 48 I HN 0.125 nan 8.210 nan 0.000 0.424 49 K N 3.333 123.798 120.400 0.109 0.000 2.443 49 K HA 0.517 4.837 4.320 0.000 0.000 0.251 49 K C -1.104 175.663 176.600 0.279 0.000 0.972 49 K CA -0.682 55.666 56.287 0.101 0.000 0.833 49 K CB 1.484 33.932 32.500 -0.087 0.000 1.317 49 K HN 0.366 nan 8.250 nan 0.000 0.441 50 Y N 0.815 121.344 120.300 0.381 0.000 2.973 50 Y HA -0.331 4.219 4.550 0.000 0.000 0.210 50 Y C 1.135 177.136 175.900 0.169 0.000 1.191 50 Y CA 1.144 59.360 58.100 0.193 0.000 0.991 50 Y CB -2.346 36.209 38.460 0.159 0.000 1.231 50 Y HN 1.041 nan 8.280 nan 0.000 0.504 51 A N -1.491 121.481 122.820 0.254 0.000 3.925 51 A HA -0.409 3.911 4.320 0.000 0.000 0.247 51 A C 1.829 179.611 177.584 0.330 0.000 0.630 51 A CA 2.981 55.235 52.037 0.362 0.000 1.174 51 A CB -2.036 17.231 19.000 0.444 0.000 1.222 51 A HN 1.680 nan 8.150 nan 0.000 0.676 52 S N -1.727 114.129 115.700 0.260 0.000 2.546 52 S HA 0.259 4.729 4.470 0.000 0.000 0.282 52 S C -0.004 174.690 174.600 0.157 0.000 1.074 52 S CA 0.706 59.018 58.200 0.187 0.000 1.254 52 S CB -0.056 63.236 63.200 0.152 0.000 1.103 52 S HN 0.617 nan 8.310 nan 0.000 0.589 53 E N 3.416 123.724 120.200 0.181 0.000 2.417 53 E HA 0.283 4.633 4.350 0.000 0.000 0.261 53 E C -0.139 176.536 176.600 0.124 0.000 1.000 53 E CA 0.092 56.580 56.400 0.148 0.000 0.919 53 E CB 0.703 30.512 29.700 0.181 0.000 0.955 53 E HN 0.603 nan 8.360 nan 0.000 0.455 54 S N 3.346 119.102 115.700 0.092 0.000 2.614 54 S HA 0.379 4.849 4.470 0.000 0.000 0.265 54 S C 0.223 174.856 174.600 0.055 0.000 1.303 54 S CA -0.814 57.431 58.200 0.075 0.000 1.000 54 S CB 1.000 64.242 63.200 0.070 0.000 0.935 54 S HN 0.306 nan 8.310 nan 0.000 0.551 55 I N 1.332 121.923 120.570 0.034 0.000 2.441 55 I HA 0.318 4.488 4.170 0.000 0.000 0.295 55 I C 0.554 176.681 176.117 0.016 0.000 0.994 55 I CA -0.547 60.762 61.300 0.015 0.000 1.144 55 I CB 1.517 39.508 38.000 -0.015 0.000 1.314 55 I HN 0.727 nan 8.210 nan 0.000 0.445 56 S N 3.788 119.499 115.700 0.017 0.000 2.515 56 S HA 0.397 4.867 4.470 0.000 0.000 0.285 56 S C 0.968 175.575 174.600 0.012 0.000 1.265 56 S CA 0.907 59.117 58.200 0.018 0.000 1.079 56 S CB -0.082 63.128 63.200 0.017 0.000 0.877 56 S HN 1.115 nan 8.310 nan 0.000 0.493 57 G N 4.074 112.884 108.800 0.016 0.000 2.168 57 G HA2 -0.137 3.823 3.960 0.000 0.000 0.197 57 G HA3 -0.137 3.823 3.960 0.000 0.000 0.197 57 G C -0.181 174.727 174.900 0.013 0.000 0.997 57 G CA -0.231 44.877 45.100 0.013 0.000 0.658 57 G HN 0.618 nan 8.290 nan 0.000 0.513 58 I N 1.375 121.958 120.570 0.020 0.000 2.404 58 I HA 0.389 4.559 4.170 0.000 0.000 0.293 58 I C -1.875 174.313 176.117 0.119 0.000 0.992 58 I CA -2.790 58.526 61.300 0.026 0.000 1.149 58 I CB 0.900 38.873 38.000 -0.045 0.000 1.315 58 I HN -0.175 nan 8.210 nan 0.000 0.446 59 P HA 0.016 nan 4.420 nan 0.000 0.264 59 P C 0.862 178.291 177.300 0.215 0.000 1.173 59 P CA 0.304 63.539 63.100 0.224 0.000 0.761 59 P CB 0.418 32.304 31.700 0.309 0.000 0.794 60 S N 2.976 118.743 115.700 0.112 0.000 2.419 60 S HA -0.214 4.256 4.470 0.000 0.000 0.235 60 S C 1.506 176.136 174.600 0.050 0.000 1.019 60 S CA 1.175 59.420 58.200 0.075 0.000 0.982 60 S CB -0.558 62.666 63.200 0.039 0.000 0.789 60 S HN 0.641 nan 8.310 nan 0.000 0.490 61 R N 0.451 120.954 120.500 0.006 0.000 2.328 61 R HA 0.086 4.426 4.340 0.000 0.000 0.207 61 R C -0.438 175.747 176.300 -0.191 0.000 1.056 61 R CA 0.397 56.431 56.100 -0.111 0.000 1.016 61 R CB -0.531 29.657 30.300 -0.187 0.000 0.872 61 R HN 0.283 nan 8.270 nan 0.000 0.471 62 F N 2.131 122.075 119.950 -0.010 0.000 2.420 62 F HA 0.238 4.765 4.527 0.000 0.000 0.352 62 F C 0.671 176.456 175.800 -0.025 0.000 1.108 62 F CA 0.105 58.095 58.000 -0.017 0.000 1.162 62 F CB 1.468 40.476 39.000 0.014 0.000 1.118 62 F HN 0.147 nan 8.300 nan 0.000 0.510 63 S N 1.862 117.632 115.700 0.117 0.000 2.671 63 S HA 0.982 5.452 4.470 0.000 0.000 0.277 63 S C -0.693 173.914 174.600 0.011 0.000 1.165 63 S CA -0.558 57.678 58.200 0.060 0.000 0.822 63 S CB 1.873 65.082 63.200 0.016 0.000 1.150 63 S HN 0.961 nan 8.310 nan 0.000 0.479 64 G N -0.244 108.577 108.800 0.034 0.000 2.677 64 G HA2 0.757 4.717 3.960 0.000 0.000 0.291 64 G HA3 0.757 4.717 3.960 0.000 0.000 0.291 64 G C -0.984 173.979 174.900 0.105 0.000 1.435 64 G CA -0.137 44.990 45.100 0.044 0.000 0.826 64 G HN 1.864 nan 8.290 nan 0.000 0.491 65 S N -1.478 114.312 115.700 0.150 0.000 2.611 65 S HA 0.971 5.441 4.470 0.000 0.000 0.268 65 S C -0.139 174.551 174.600 0.150 0.000 1.156 65 S CA 0.401 58.676 58.200 0.125 0.000 0.817 65 S CB 1.532 64.763 63.200 0.053 0.000 1.122 65 S HN 2.841 nan 8.310 nan 0.000 0.466 66 G N 0.078 108.901 108.800 0.038 0.000 2.392 66 G HA2 0.478 4.438 3.960 0.000 0.000 0.677 66 G HA3 0.478 4.438 3.960 0.000 0.000 0.677 66 G C -0.685 174.033 174.900 -0.303 0.000 1.334 66 G CA 0.066 45.061 45.100 -0.176 0.000 0.961 66 G HN 2.432 nan 8.290 nan 0.000 0.616 67 S N -0.980 114.354 115.700 -0.611 0.000 2.543 67 S HA 0.937 5.407 4.470 0.000 0.000 0.274 67 S C 0.858 175.181 174.600 -0.461 0.000 1.149 67 S CA 0.734 58.681 58.200 -0.421 0.000 0.866 67 S CB 1.397 64.524 63.200 -0.121 0.000 1.111 67 S HN 3.083 nan 8.310 nan 0.000 0.457 68 G N 1.996 110.703 108.800 -0.156 0.000 4.269 68 G HA2 -0.325 3.635 3.960 0.000 0.000 0.290 68 G HA3 -0.325 3.635 3.960 0.000 0.000 0.290 68 G C 0.886 175.840 174.900 0.090 0.000 1.570 68 G CA 1.242 46.331 45.100 -0.019 0.000 1.072 68 G HN 2.221 nan 8.290 nan 0.000 0.681 69 T N -2.343 112.190 114.554 -0.034 0.000 2.958 69 T HA 0.471 4.821 4.350 0.000 0.000 0.256 69 T C 0.079 174.845 174.700 0.109 0.000 0.983 69 T CA 1.143 63.327 62.100 0.140 0.000 0.924 69 T CB 0.899 69.812 68.868 0.076 0.000 1.136 69 T HN 0.419 nan 8.240 nan 0.000 0.506 70 D N 0.786 121.049 120.400 -0.229 0.000 2.408 70 D HA 0.643 5.283 4.640 0.000 0.000 0.243 70 D C -1.463 174.614 176.300 -0.372 0.000 1.075 70 D CA -0.275 53.653 54.000 -0.121 0.000 0.832 70 D CB 1.118 41.877 40.800 -0.069 0.000 1.162 70 D HN 0.203 nan 8.370 nan 0.000 0.515 71 F N 0.562 120.585 119.950 0.122 0.000 2.576 71 F HA 0.618 5.145 4.527 0.000 0.000 0.313 71 F C 0.107 176.084 175.800 0.296 0.000 1.078 71 F CA -0.742 57.378 58.000 0.199 0.000 0.921 71 F CB 2.417 41.544 39.000 0.211 0.000 1.232 71 F HN -0.025 nan 8.300 nan 0.000 0.459 72 T N 3.125 117.943 114.554 0.440 0.000 2.991 72 T HA 0.468 4.818 4.350 0.000 0.000 0.303 72 T C -1.461 173.248 174.700 0.014 0.000 1.015 72 T CA -0.448 61.795 62.100 0.239 0.000 1.007 72 T CB 1.637 70.558 68.868 0.088 0.000 1.034 72 T HN 0.470 nan 8.240 nan 0.000 0.446 73 L N 2.798 123.784 121.223 -0.395 0.000 2.289 73 L HA 0.787 5.127 4.340 0.000 0.000 0.285 73 L C -0.297 176.393 176.870 -0.300 0.000 1.049 73 L CA 0.399 54.836 54.840 -0.672 0.000 0.804 73 L CB 1.225 42.353 42.059 -1.553 0.000 1.195 73 L HN 0.613 nan 8.230 nan 0.000 0.428 74 S N 4.991 120.561 115.700 -0.218 0.000 2.568 74 S HA 0.729 5.199 4.470 0.000 0.000 0.293 74 S C -0.764 173.683 174.600 -0.255 0.000 1.089 74 S CA -0.529 57.526 58.200 -0.242 0.000 0.945 74 S CB 1.463 64.552 63.200 -0.186 0.000 1.077 74 S HN 0.525 nan 8.310 nan 0.000 0.485 75 I N 2.574 122.929 120.570 -0.359 0.000 2.447 75 I HA 0.315 4.485 4.170 0.000 0.000 0.287 75 I C 0.537 176.460 176.117 -0.324 0.000 1.023 75 I CA -0.587 60.441 61.300 -0.453 0.000 1.083 75 I CB 1.932 39.603 38.000 -0.549 0.000 1.245 75 I HN 0.590 nan 8.210 nan 0.000 0.434 76 N N 2.309 120.849 118.700 -0.267 0.000 2.048 76 N HA -0.061 4.679 4.740 0.000 0.000 0.193 76 N C 0.241 175.647 175.510 -0.174 0.000 1.061 76 N CA 1.260 54.199 53.050 -0.186 0.000 0.849 76 N CB 0.164 38.568 38.487 -0.138 0.000 1.044 76 N HN 0.426 nan 8.380 nan 0.000 0.429 77 S N 0.594 116.195 115.700 -0.165 0.000 2.474 77 S HA 0.360 4.830 4.470 0.000 0.000 0.320 77 S C -0.502 174.008 174.600 -0.149 0.000 1.067 77 S CA -0.637 57.482 58.200 -0.135 0.000 1.127 77 S CB 0.846 63.988 63.200 -0.097 0.000 0.971 77 S HN 0.009 nan 8.310 nan 0.000 0.472 78 V N 4.318 124.142 119.914 -0.150 0.000 3.096 78 V HA 0.317 4.437 4.120 0.000 0.000 0.306 78 V C 0.347 176.389 176.094 -0.087 0.000 1.088 78 V CA 0.076 62.294 62.300 -0.135 0.000 1.129 78 V CB 0.617 32.365 31.823 -0.125 0.000 1.014 78 V HN 0.953 nan 8.190 nan 0.000 0.486 79 E N 0.420 120.588 120.200 -0.054 0.000 2.422 79 E HA 0.351 4.701 4.350 0.000 0.000 0.280 79 E C 0.276 176.871 176.600 -0.009 0.000 1.091 79 E CA -0.345 56.033 56.400 -0.036 0.000 0.849 79 E CB 0.907 30.587 29.700 -0.033 0.000 1.353 79 E HN 0.190 nan 8.360 nan 0.000 0.449 80 S N 0.453 116.139 115.700 -0.024 0.000 2.393 80 S HA -0.363 4.107 4.470 0.000 0.000 0.234 80 S C 1.520 176.126 174.600 0.010 0.000 1.064 80 S CA 2.317 60.502 58.200 -0.025 0.000 1.088 80 S CB -0.682 62.491 63.200 -0.044 0.000 0.939 80 S HN 0.749 nan 8.310 nan 0.000 0.448 81 E N 0.964 121.182 120.200 0.029 0.000 2.472 81 E HA -0.144 4.206 4.350 0.000 0.000 0.200 81 E C 0.504 177.175 176.600 0.118 0.000 1.046 81 E CA 1.112 57.547 56.400 0.057 0.000 0.871 81 E CB -0.153 29.582 29.700 0.059 0.000 0.806 81 E HN 0.378 nan 8.360 nan 0.000 0.533 82 D N 0.867 121.356 120.400 0.148 0.000 2.349 82 D HA 0.097 4.737 4.640 0.000 0.000 0.215 82 D C 0.436 176.914 176.300 0.296 0.000 1.016 82 D CA 0.166 54.334 54.000 0.280 0.000 0.870 82 D CB 0.125 41.063 40.800 0.229 0.000 0.917 82 D HN 0.310 nan 8.370 nan 0.000 0.524 83 I N 1.530 122.198 120.570 0.163 0.000 2.581 83 I HA 0.217 4.387 4.170 0.000 0.000 0.285 83 I C 0.556 176.745 176.117 0.119 0.000 1.129 83 I CA 0.102 61.489 61.300 0.146 0.000 1.397 83 I CB 0.235 38.267 38.000 0.053 0.000 1.399 83 I HN -0.099 nan 8.210 nan 0.000 0.537 84 A N 5.959 128.873 122.820 0.157 0.000 2.483 84 A HA 0.453 4.773 4.320 0.000 0.000 0.294 84 A C -1.349 176.203 177.584 -0.054 0.000 1.077 84 A CA -0.865 51.153 52.037 -0.031 0.000 0.633 84 A CB 0.977 19.827 19.000 -0.249 0.000 1.318 84 A HN 0.663 nan 8.150 nan 0.000 0.455 85 N N -0.516 118.064 118.700 -0.199 0.000 2.487 85 N HA 0.606 5.346 4.740 0.000 0.000 0.292 85 N C -1.898 173.319 175.510 -0.488 0.000 1.108 85 N CA -0.020 52.897 53.050 -0.222 0.000 0.956 85 N CB 1.051 39.449 38.487 -0.148 0.000 1.176 85 N HN 0.492 nan 8.380 nan 0.000 0.484 86 Y N 1.582 121.639 120.300 -0.405 0.000 2.338 86 Y HA 0.348 4.898 4.550 0.000 0.000 0.333 86 Y C -0.966 174.753 175.900 -0.302 0.000 0.968 86 Y CA -0.654 57.265 58.100 -0.302 0.000 1.123 86 Y CB 0.853 38.914 38.460 -0.665 0.000 1.165 86 Y HN 0.442 nan 8.280 nan 0.000 0.452 87 Y N 1.874 122.312 120.300 0.229 0.000 2.468 87 Y HA 0.625 5.175 4.550 0.000 0.000 0.342 87 Y C 0.183 176.162 175.900 0.131 0.000 1.021 87 Y CA -1.229 56.974 58.100 0.171 0.000 1.079 87 Y CB 1.532 40.048 38.460 0.094 0.000 1.226 87 Y HN 0.714 nan 8.280 nan 0.000 0.460 88 c N 1.479 120.067 118.600 -0.020 0.000 2.562 88 c HA 0.823 5.393 4.570 0.000 0.000 0.332 88 c C -0.877 173.091 174.090 -0.203 0.000 1.201 88 c CA -0.697 55.329 56.329 -0.505 0.000 1.803 88 c CB 1.631 43.368 42.510 -1.288 0.000 2.328 88 c HN 0.848 nan 8.230 nan 0.000 0.500 89 Q N 1.626 121.211 119.800 -0.358 0.000 2.315 89 Q HA 0.499 4.839 4.340 0.000 0.000 0.273 89 Q C -1.649 173.988 176.000 -0.605 0.000 1.053 89 Q CA 0.030 55.579 55.803 -0.424 0.000 0.817 89 Q CB 2.431 31.027 28.738 -0.236 0.000 1.326 89 Q HN 1.011 nan 8.270 nan 0.000 0.423 90 Q N 0.656 120.079 119.800 -0.628 0.000 2.309 90 Q HA 0.601 4.941 4.340 0.000 0.000 0.264 90 Q C -0.629 174.940 176.000 -0.720 0.000 1.008 90 Q CA -0.520 54.892 55.803 -0.651 0.000 0.853 90 Q CB 1.928 30.377 28.738 -0.482 0.000 1.314 90 Q HN 0.500 nan 8.270 nan 0.000 0.448 91 S N 0.718 116.014 115.700 -0.673 0.000 2.809 91 S HA 0.186 4.656 4.470 0.000 0.000 0.248 91 S C 0.243 174.758 174.600 -0.141 0.000 1.071 91 S CA -0.189 57.620 58.200 -0.650 0.000 1.059 91 S CB -0.254 62.566 63.200 -0.634 0.000 0.923 91 S HN 0.685 nan 8.310 nan 0.000 0.516 92 N N 2.402 121.033 118.700 -0.115 0.000 2.124 92 N HA 0.075 4.815 4.740 0.000 0.000 0.188 92 N C 0.603 176.169 175.510 0.095 0.000 1.045 92 N CA 1.027 54.081 53.050 0.006 0.000 0.846 92 N CB 0.128 38.603 38.487 -0.021 0.000 1.020 92 N HN 0.438 nan 8.380 nan 0.000 0.432 93 R N -1.672 118.884 120.500 0.093 0.000 2.875 93 R HA 0.179 4.519 4.340 0.000 0.000 0.251 93 R C 0.048 176.489 176.300 0.235 0.000 1.123 93 R CA -0.928 55.263 56.100 0.152 0.000 1.064 93 R CB 0.479 30.840 30.300 0.101 0.000 1.205 93 R HN 0.215 nan 8.270 nan 0.000 0.503 94 W N 2.980 124.331 121.300 0.085 0.000 1.647 94 W HA -0.078 4.582 4.660 0.000 0.000 0.280 94 W C -1.141 175.440 176.519 0.103 0.000 0.889 94 W CA 1.374 58.756 57.345 0.062 0.000 0.967 94 W CB -1.557 27.889 29.460 -0.023 0.000 1.083 94 W HN 0.404 nan 8.180 nan 0.000 0.513 95 P HA -0.301 nan 4.420 nan 0.000 0.234 95 P C -0.068 176.651 177.300 -0.967 0.000 1.067 95 P CA 2.745 64.952 63.100 -1.489 0.000 1.034 95 P CB -0.325 30.992 31.700 -0.638 0.000 0.739 96 F N -3.349 116.234 119.950 -0.612 0.000 2.162 96 F HA -0.106 4.421 4.527 0.000 0.000 0.523 96 F C -0.123 175.396 175.800 -0.469 0.000 1.298 96 F CA -0.275 57.449 58.000 -0.460 0.000 1.672 96 F CB -0.963 37.786 39.000 -0.418 0.000 2.780 96 F HN 0.042 nan 8.300 nan 0.000 0.709 97 T N 0.971 115.314 114.554 -0.351 0.000 2.903 97 T HA 0.836 5.186 4.350 0.000 0.000 0.299 97 T C -0.847 173.570 174.700 -0.472 0.000 1.093 97 T CA -0.867 61.037 62.100 -0.325 0.000 1.002 97 T CB 2.491 71.247 68.868 -0.186 0.000 1.127 97 T HN 0.295 nan 8.240 nan 0.000 0.488 98 F N 0.314 120.192 119.950 -0.121 0.000 2.497 98 F HA 0.733 5.260 4.527 0.000 0.000 0.331 98 F C 1.244 177.009 175.800 -0.059 0.000 1.060 98 F CA -0.432 57.506 58.000 -0.104 0.000 0.989 98 F CB 1.492 40.424 39.000 -0.115 0.000 1.245 98 F HN 1.007 nan 8.300 nan 0.000 0.486 99 G N -0.310 108.622 108.800 0.220 0.000 2.507 99 G HA2 0.354 4.314 3.960 0.000 0.000 0.271 99 G HA3 0.354 4.314 3.960 0.000 0.000 0.271 99 G C 0.638 175.678 174.900 0.234 0.000 1.189 99 G CA -0.062 45.125 45.100 0.145 0.000 0.859 99 G HN 0.752 nan 8.290 nan 0.000 0.542 100 S N -0.195 115.592 115.700 0.144 0.000 2.442 100 S HA 0.289 4.759 4.470 0.000 0.000 0.236 100 S C 1.342 176.018 174.600 0.127 0.000 1.007 100 S CA 0.773 59.056 58.200 0.139 0.000 0.965 100 S CB -0.608 62.641 63.200 0.080 0.000 0.773 100 S HN 2.445 nan 8.310 nan 0.000 0.504 101 G N 0.033 108.826 108.800 -0.012 0.000 2.697 101 G HA2 0.267 4.227 3.960 0.000 0.000 0.686 101 G HA3 0.267 4.227 3.960 0.000 0.000 0.686 101 G C -0.509 174.268 174.900 -0.205 0.000 1.179 101 G CA -0.453 44.381 45.100 -0.442 0.000 0.765 101 G HN 1.287 nan 8.290 nan 0.000 0.649 102 T N -1.668 112.768 114.554 -0.197 0.000 2.900 102 T HA 0.757 5.107 4.350 0.000 0.000 0.295 102 T C -0.441 174.265 174.700 0.010 0.000 1.044 102 T CA -0.551 61.535 62.100 -0.023 0.000 0.995 102 T CB 2.368 71.314 68.868 0.130 0.000 1.072 102 T HN 0.895 nan 8.240 nan 0.000 0.473 103 K N 2.413 122.869 120.400 0.093 0.000 2.235 103 K HA 0.593 4.913 4.320 0.000 0.000 0.266 103 K C -1.044 175.703 176.600 0.245 0.000 0.980 103 K CA -1.034 55.339 56.287 0.143 0.000 0.849 103 K CB 1.141 33.697 32.500 0.093 0.000 1.098 103 K HN 0.579 nan 8.250 nan 0.000 0.445 104 L N 3.525 124.950 121.223 0.337 0.000 2.307 104 L HA 0.418 4.758 4.340 0.000 0.000 0.282 104 L C -0.973 176.023 176.870 0.210 0.000 1.051 104 L CA 0.324 55.362 54.840 0.329 0.000 0.804 104 L CB 1.258 43.590 42.059 0.454 0.000 1.197 104 L HN 0.820 nan 8.230 nan 0.000 0.431 105 E N 5.174 125.462 120.200 0.146 0.000 2.291 105 E HA 0.385 4.735 4.350 0.000 0.000 0.276 105 E C -1.714 174.935 176.600 0.082 0.000 0.896 105 E CA -0.565 55.910 56.400 0.125 0.000 0.774 105 E CB 1.349 31.143 29.700 0.156 0.000 1.227 105 E HN 0.691 nan 8.360 nan 0.000 0.413 106 I N 4.418 125.012 120.570 0.041 0.000 2.307 106 I HA 0.268 4.438 4.170 0.000 0.000 0.289 106 I C 0.002 176.077 176.117 -0.070 0.000 1.021 106 I CA -0.756 60.530 61.300 -0.024 0.000 1.224 106 I CB 1.122 39.081 38.000 -0.068 0.000 1.376 106 I HN 0.283 nan 8.210 nan 0.000 0.470 107 K N 7.429 127.813 120.400 -0.026 0.000 2.416 107 K HA 0.260 4.580 4.320 0.000 0.000 0.283 107 K C -0.070 176.386 176.600 -0.240 0.000 1.037 107 K CA -0.053 56.202 56.287 -0.053 0.000 0.995 107 K CB 0.568 33.117 32.500 0.081 0.000 0.938 107 K HN 0.630 nan 8.250 nan 0.000 0.475 108 R N 0.963 121.114 120.500 -0.581 0.000 2.922 108 R HA 0.673 5.013 4.340 0.000 0.000 0.256 108 R C -0.980 175.168 176.300 -0.253 0.000 1.138 108 R CA -1.118 54.737 56.100 -0.409 0.000 0.995 108 R CB 0.702 30.727 30.300 -0.457 0.000 1.226 108 R HN 0.436 nan 8.270 nan 0.000 0.481 109 A N 0.976 123.738 122.820 -0.097 0.000 2.466 109 A HA 0.149 4.469 4.320 0.000 0.000 0.238 109 A C -0.552 177.121 177.584 0.148 0.000 1.074 109 A CA -0.071 51.987 52.037 0.035 0.000 0.774 109 A CB -0.219 18.797 19.000 0.025 0.000 1.015 109 A HN 0.681 nan 8.150 nan 0.000 0.498 110 D N 0.031 120.565 120.400 0.223 0.000 2.382 110 D HA 0.487 5.127 4.640 0.000 0.000 0.240 110 D C 0.097 176.550 176.300 0.255 0.000 1.146 110 D CA 1.447 55.639 54.000 0.319 0.000 0.897 110 D CB 0.947 41.899 40.800 0.253 0.000 1.197 110 D HN 0.804 nan 8.370 nan 0.000 0.432 111 A N 0.474 123.480 122.820 0.309 0.000 2.459 111 A HA 0.664 4.984 4.320 0.000 0.000 0.296 111 A C -0.705 176.953 177.584 0.124 0.000 1.039 111 A CA -0.660 51.498 52.037 0.202 0.000 0.698 111 A CB 1.357 20.470 19.000 0.189 0.000 1.261 111 A HN 0.535 nan 8.150 nan 0.000 0.405 112 A N 3.773 126.623 122.820 0.050 0.000 2.340 112 A HA 0.798 5.118 4.320 0.000 0.000 0.268 112 A C -2.292 175.257 177.584 -0.058 0.000 1.100 112 A CA -1.432 50.559 52.037 -0.075 0.000 0.803 112 A CB -0.165 18.836 19.000 0.001 0.000 1.043 112 A HN 0.593 nan 8.150 nan 0.000 0.488 113 P HA 0.227 nan 4.420 nan 0.000 0.274 113 P C -0.592 176.719 177.300 0.020 0.000 1.231 113 P CA -0.006 63.089 63.100 -0.009 0.000 0.790 113 P CB 0.687 32.248 31.700 -0.232 0.000 0.951 114 T N 1.424 116.028 114.554 0.083 0.000 2.910 114 T HA 0.284 4.634 4.350 0.000 0.000 0.323 114 T C 0.332 175.083 174.700 0.084 0.000 1.091 114 T CA -0.416 61.725 62.100 0.067 0.000 0.960 114 T CB -0.072 68.843 68.868 0.077 0.000 1.024 114 T HN 0.084 nan 8.240 nan 0.000 0.509 115 V N 3.185 123.122 119.914 0.039 0.000 2.649 115 V HA 0.553 4.673 4.120 0.000 0.000 0.292 115 V C 0.391 176.504 176.094 0.031 0.000 1.055 115 V CA -0.400 61.919 62.300 0.032 0.000 1.023 115 V CB 1.374 33.175 31.823 -0.036 0.000 0.992 115 V HN 0.905 nan 8.190 nan 0.000 0.480 116 S N 3.806 119.537 115.700 0.052 0.000 2.572 116 S HA 0.656 5.126 4.470 0.000 0.000 0.274 116 S C -0.873 173.614 174.600 -0.188 0.000 1.150 116 S CA -0.378 57.785 58.200 -0.062 0.000 0.944 116 S CB 1.846 65.138 63.200 0.153 0.000 1.071 116 S HN 0.629 nan 8.310 nan 0.000 0.479 117 I N 2.224 122.529 120.570 -0.443 0.000 2.603 117 I HA 0.771 4.941 4.170 0.000 0.000 0.300 117 I C -1.958 173.727 176.117 -0.720 0.000 1.017 117 I CA -0.747 60.361 61.300 -0.319 0.000 1.098 117 I CB 0.987 38.932 38.000 -0.091 0.000 1.279 117 I HN 0.578 nan 8.210 nan 0.000 0.437 118 F N 6.839 126.654 119.950 -0.224 0.000 2.579 118 F HA 0.539 5.066 4.527 0.000 0.000 0.325 118 F C -2.328 173.180 175.800 -0.488 0.000 1.162 118 F CA -1.834 55.969 58.000 -0.329 0.000 0.946 118 F CB 1.464 40.293 39.000 -0.285 0.000 1.211 118 F HN 0.280 nan 8.300 nan 0.000 0.447 119 P HA 0.147 nan 4.420 nan 0.000 0.272 119 P C -2.403 174.713 177.300 -0.308 0.000 1.223 119 P CA -0.942 61.720 63.100 -0.730 0.000 0.784 119 P CB -0.041 31.235 31.700 -0.707 0.000 0.923 120 P HA 0.024 nan 4.420 nan 0.000 0.271 120 P C -0.409 176.790 177.300 -0.169 0.000 1.233 120 P CA 0.037 62.968 63.100 -0.282 0.000 0.789 120 P CB 0.291 31.701 31.700 -0.484 0.000 0.951 121 S N -0.991 114.630 115.700 -0.132 0.000 2.578 121 S HA 0.235 4.705 4.470 0.000 0.000 0.283 121 S C 1.423 175.992 174.600 -0.052 0.000 1.195 121 S CA 0.001 58.156 58.200 -0.075 0.000 1.050 121 S CB 0.876 64.036 63.200 -0.066 0.000 1.012 121 S HN 0.495 nan 8.310 nan 0.000 0.511 122 S N 2.068 117.756 115.700 -0.020 0.000 2.370 122 S HA -0.230 4.240 4.470 0.000 0.000 0.226 122 S C 1.362 175.955 174.600 -0.011 0.000 1.033 122 S CA 1.462 59.661 58.200 -0.002 0.000 1.011 122 S CB -0.965 62.242 63.200 0.011 0.000 0.852 122 S HN 0.812 nan 8.310 nan 0.000 0.457 123 E N 1.654 121.843 120.200 -0.018 0.000 2.065 123 E HA -0.252 4.098 4.350 0.000 0.000 0.201 123 E C 2.280 178.863 176.600 -0.028 0.000 1.016 123 E CA 1.876 58.263 56.400 -0.021 0.000 0.818 123 E CB -0.481 29.204 29.700 -0.025 0.000 0.749 123 E HN 0.824 nan 8.360 nan 0.000 0.453 124 Q N 0.343 120.116 119.800 -0.045 0.000 2.020 124 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 124 Q C 2.216 178.187 176.000 -0.049 0.000 0.982 124 Q CA 1.385 57.153 55.803 -0.058 0.000 0.838 124 Q CB -0.209 28.474 28.738 -0.090 0.000 0.899 124 Q HN 0.291 nan 8.270 nan 0.000 0.423 125 L N 0.478 121.673 121.223 -0.046 0.000 2.081 125 L HA -0.234 4.106 4.340 0.000 0.000 0.212 125 L C 2.467 179.336 176.870 -0.001 0.000 1.080 125 L CA 1.694 56.522 54.840 -0.021 0.000 0.754 125 L CB -0.700 41.365 42.059 0.010 0.000 0.893 125 L HN 0.329 nan 8.230 nan 0.000 0.433 126 T N -1.167 113.386 114.554 -0.002 0.000 2.802 126 T HA -0.180 4.170 4.350 0.000 0.000 0.269 126 T C 1.692 176.391 174.700 -0.002 0.000 1.062 126 T CA 1.636 63.737 62.100 0.001 0.000 1.133 126 T CB -0.244 68.623 68.868 -0.002 0.000 0.852 126 T HN 0.373 nan 8.240 nan 0.000 0.485 127 S N 0.197 115.890 115.700 -0.011 0.000 2.671 127 S HA 0.399 4.869 4.470 0.000 0.000 0.220 127 S C 1.681 176.276 174.600 -0.009 0.000 0.951 127 S CA 0.214 58.407 58.200 -0.012 0.000 0.932 127 S CB -0.048 63.140 63.200 -0.021 0.000 0.777 127 S HN 0.742 nan 8.310 nan 0.000 0.508 128 G N 0.955 109.754 108.800 -0.002 0.000 2.179 128 G HA2 -0.127 3.833 3.960 0.000 0.000 0.257 128 G HA3 -0.127 3.833 3.960 0.000 0.000 0.257 128 G C 0.183 175.083 174.900 -0.000 0.000 1.010 128 G CA -0.064 45.040 45.100 0.007 0.000 0.736 128 G HN 0.913 nan 8.290 nan 0.000 0.513 129 G N -1.570 107.217 108.800 -0.021 0.000 2.605 129 G HA2 1.003 4.963 3.960 0.000 0.000 0.296 129 G HA3 1.003 4.963 3.960 0.000 0.000 0.296 129 G C -0.613 174.230 174.900 -0.096 0.000 1.304 129 G CA -0.059 45.013 45.100 -0.047 0.000 0.941 129 G HN 1.707 nan 8.290 nan 0.000 0.475 130 A N 0.107 122.835 122.820 -0.153 0.000 2.459 130 A HA 0.786 5.106 4.320 0.000 0.000 0.296 130 A C -0.596 176.797 177.584 -0.317 0.000 1.039 130 A CA -0.533 51.314 52.037 -0.316 0.000 0.698 130 A CB 1.597 20.276 19.000 -0.535 0.000 1.261 130 A HN 1.079 nan 8.150 nan 0.000 0.405 131 S N 0.955 116.459 115.700 -0.326 0.000 2.647 131 S HA 0.551 5.021 4.470 0.000 0.000 0.300 131 S C -0.606 173.819 174.600 -0.291 0.000 1.129 131 S CA -0.549 57.485 58.200 -0.277 0.000 1.029 131 S CB 1.523 64.605 63.200 -0.197 0.000 1.007 131 S HN 0.751 nan 8.310 nan 0.000 0.484 132 V N 3.716 123.450 119.914 -0.299 0.000 2.350 132 V HA 0.408 4.528 4.120 0.000 0.000 0.276 132 V C -0.018 176.035 176.094 -0.068 0.000 1.028 132 V CA -0.608 61.584 62.300 -0.180 0.000 0.860 132 V CB 1.194 32.944 31.823 -0.121 0.000 0.990 132 V HN 0.680 nan 8.190 nan 0.000 0.453 133 V N 4.238 124.150 119.914 -0.002 0.000 2.532 133 V HA 0.448 4.568 4.120 0.000 0.000 0.295 133 V C -0.057 176.095 176.094 0.097 0.000 1.041 133 V CA -0.344 61.932 62.300 -0.040 0.000 0.926 133 V CB 1.800 33.427 31.823 -0.326 0.000 0.992 133 V HN 0.999 nan 8.190 nan 0.000 0.457 134 c N 5.577 124.220 118.600 0.070 0.000 2.547 134 c HA 0.744 5.314 4.570 0.000 0.000 0.313 134 c C -1.117 172.967 174.090 -0.010 0.000 1.191 134 c CA -0.665 55.686 56.329 0.037 0.000 1.474 134 c CB 0.743 43.265 42.510 0.020 0.000 2.081 134 c HN 0.679 nan 8.230 nan 0.000 0.476 135 F N 6.000 126.055 119.950 0.175 0.000 2.467 135 F HA 0.600 5.127 4.527 0.000 0.000 0.336 135 F C -0.238 175.609 175.800 0.079 0.000 1.123 135 F CA -1.224 56.855 58.000 0.131 0.000 0.964 135 F CB 1.482 40.597 39.000 0.192 0.000 1.136 135 F HN 0.174 nan 8.300 nan 0.000 0.447 136 L N 4.222 125.614 121.223 0.283 0.000 2.277 136 L HA 0.407 4.747 4.340 0.000 0.000 0.284 136 L C -0.399 176.690 176.870 0.365 0.000 1.028 136 L CA -0.300 54.649 54.840 0.183 0.000 0.835 136 L CB 0.503 42.553 42.059 -0.015 0.000 1.215 136 L HN 0.608 nan 8.230 nan 0.000 0.425 137 N N 4.147 123.027 118.700 0.300 0.000 2.321 137 N HA 0.356 5.096 4.740 0.000 0.000 0.299 137 N C -0.475 175.175 175.510 0.233 0.000 1.048 137 N CA -0.715 52.475 53.050 0.235 0.000 0.836 137 N CB 1.377 39.920 38.487 0.094 0.000 1.269 137 N HN 0.449 nan 8.380 nan 0.000 0.486 138 N N 1.516 120.276 118.700 0.100 0.000 2.726 138 N HA -0.174 4.566 4.740 0.000 0.000 0.253 138 N C -1.404 174.172 175.510 0.111 0.000 1.059 138 N CA 0.913 53.976 53.050 0.022 0.000 0.701 138 N CB -1.223 37.278 38.487 0.024 0.000 0.899 138 N HN 0.426 nan 8.380 nan 0.000 0.548 139 F N -1.132 118.872 119.950 0.091 0.000 2.598 139 F HA 0.839 5.366 4.527 0.000 0.000 0.327 139 F C -0.492 175.496 175.800 0.314 0.000 1.057 139 F CA -1.281 56.759 58.000 0.066 0.000 0.957 139 F CB 1.365 40.258 39.000 -0.178 0.000 1.278 139 F HN 0.030 nan 8.300 nan 0.000 0.484 140 Y N 2.024 122.565 120.300 0.402 0.000 2.474 140 Y HA 0.467 5.017 4.550 0.000 0.000 0.326 140 Y C -2.932 173.245 175.900 0.462 0.000 1.160 140 Y CA -2.160 56.187 58.100 0.411 0.000 1.056 140 Y CB 2.381 40.983 38.460 0.237 0.000 1.330 140 Y HN 0.529 nan 8.280 nan 0.000 0.447 141 P HA 0.074 nan 4.420 nan 0.000 0.275 141 P C -0.060 177.149 177.300 -0.151 0.000 1.270 141 P CA -0.047 62.569 63.100 -0.806 0.000 0.791 141 P CB 1.156 32.509 31.700 -0.579 0.000 1.089 142 K N -0.509 119.623 120.400 -0.446 0.000 2.209 142 K HA -0.080 4.240 4.320 0.000 0.000 0.204 142 K C 0.270 176.905 176.600 0.058 0.000 1.048 142 K CA 0.951 56.958 56.287 -0.466 0.000 0.940 142 K CB -0.209 31.648 32.500 -1.073 0.000 0.729 142 K HN 0.404 nan 8.250 nan 0.000 0.451 143 D N 0.890 121.275 120.400 -0.025 0.000 2.389 143 D HA 0.153 4.793 4.640 0.000 0.000 0.247 143 D C -0.251 176.097 176.300 0.081 0.000 1.128 143 D CA 0.608 54.608 54.000 0.001 0.000 0.884 143 D CB 1.133 41.871 40.800 -0.103 0.000 1.194 143 D HN 0.197 nan 8.370 nan 0.000 0.441 144 I N 1.421 122.055 120.570 0.106 0.000 2.793 144 I HA 0.126 4.296 4.170 0.000 0.000 0.295 144 I C -1.881 174.283 176.117 0.079 0.000 1.610 144 I CA -0.694 60.634 61.300 0.047 0.000 0.986 144 I CB 2.020 39.934 38.000 -0.142 0.000 1.402 144 I HN 0.175 nan 8.210 nan 0.000 0.500 145 N N 5.062 123.773 118.700 0.019 0.000 2.410 145 N HA 0.402 5.142 4.740 0.000 0.000 0.287 145 N C -1.517 173.983 175.510 -0.017 0.000 1.044 145 N CA -0.342 52.730 53.050 0.036 0.000 0.881 145 N CB 3.051 41.552 38.487 0.024 0.000 1.405 145 N HN 0.244 nan 8.380 nan 0.000 0.490 146 V N 2.197 122.105 119.914 -0.010 0.000 2.398 146 V HA 0.359 4.479 4.120 0.000 0.000 0.286 146 V C -0.279 175.767 176.094 -0.081 0.000 1.026 146 V CA -0.426 61.815 62.300 -0.099 0.000 0.868 146 V CB 1.353 33.101 31.823 -0.125 0.000 0.982 146 V HN 0.529 nan 8.190 nan 0.000 0.443 147 K N 5.454 125.760 120.400 -0.157 0.000 2.270 147 K HA 0.437 4.757 4.320 0.000 0.000 0.255 147 K C -1.774 174.721 176.600 -0.176 0.000 0.936 147 K CA -0.667 55.576 56.287 -0.074 0.000 0.809 147 K CB 1.473 33.949 32.500 -0.040 0.000 1.131 147 K HN 0.691 nan 8.250 nan 0.000 0.427 148 W N 3.408 124.719 121.300 0.019 0.000 2.478 148 W HA 0.394 5.054 4.660 0.000 0.000 0.318 148 W C -0.260 176.264 176.519 0.009 0.000 1.062 148 W CA -0.614 56.747 57.345 0.026 0.000 1.210 148 W CB 1.579 31.061 29.460 0.037 0.000 1.325 148 W HN 0.238 nan 8.180 nan 0.000 0.496 149 K N 4.402 124.958 120.400 0.260 0.000 2.345 149 K HA 0.571 4.891 4.320 0.000 0.000 0.255 149 K C -0.883 175.770 176.600 0.089 0.000 0.934 149 K CA -0.843 55.519 56.287 0.124 0.000 0.801 149 K CB 2.054 34.580 32.500 0.042 0.000 1.137 149 K HN 0.366 nan 8.250 nan 0.000 0.424 150 I N 2.940 123.483 120.570 -0.044 0.000 2.355 150 I HA 0.101 4.271 4.170 0.000 0.000 0.288 150 I C -0.475 175.524 176.117 -0.197 0.000 0.999 150 I CA -0.484 60.663 61.300 -0.256 0.000 1.163 150 I CB 1.383 39.105 38.000 -0.464 0.000 1.316 150 I HN 0.661 nan 8.210 nan 0.000 0.454 151 D N 5.538 125.815 120.400 -0.205 0.000 2.689 151 D HA -0.188 4.452 4.640 0.000 0.000 0.237 151 D C 1.131 177.394 176.300 -0.062 0.000 1.148 151 D CA 1.455 55.389 54.000 -0.110 0.000 0.656 151 D CB -0.913 39.864 40.800 -0.038 0.000 1.050 151 D HN 1.165 nan 8.370 nan 0.000 0.426 152 G N -1.066 107.700 108.800 -0.057 0.000 2.168 152 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 152 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 152 G C 0.304 175.193 174.900 -0.019 0.000 0.977 152 G CA 0.609 45.690 45.100 -0.031 0.000 0.659 152 G HN 0.593 nan 8.290 nan 0.000 0.533 153 S N -0.053 115.634 115.700 -0.022 0.000 2.552 153 S HA 0.448 4.918 4.470 0.000 0.000 0.314 153 S C -0.011 174.592 174.600 0.005 0.000 1.099 153 S CA -0.529 57.666 58.200 -0.008 0.000 1.070 153 S CB 1.799 64.994 63.200 -0.008 0.000 0.998 153 S HN 0.462 nan 8.310 nan 0.000 0.474 154 E N 2.509 122.723 120.200 0.024 0.000 2.603 154 E HA -0.060 4.290 4.350 0.000 0.000 0.242 154 E C 0.000 176.633 176.600 0.055 0.000 1.083 154 E CA 0.073 56.504 56.400 0.053 0.000 0.950 154 E CB 0.331 30.058 29.700 0.046 0.000 0.952 154 E HN 0.231 nan 8.360 nan 0.000 0.498 155 R N 3.528 124.080 120.500 0.087 0.000 2.312 155 R HA 0.122 4.462 4.340 0.000 0.000 0.311 155 R C 0.195 176.549 176.300 0.091 0.000 1.004 155 R CA 0.172 56.306 56.100 0.056 0.000 0.902 155 R CB 0.851 31.162 30.300 0.019 0.000 1.073 155 R HN 0.631 nan 8.270 nan 0.000 0.457 156 Q N 1.779 121.611 119.800 0.052 0.000 2.431 156 Q HA 0.215 4.555 4.340 0.000 0.000 0.244 156 Q C -0.361 175.652 176.000 0.022 0.000 0.880 156 Q CA -0.045 55.794 55.803 0.060 0.000 0.954 156 Q CB 0.410 29.183 28.738 0.058 0.000 1.105 156 Q HN 0.548 nan 8.270 nan 0.000 0.558 157 N N 0.744 119.445 118.700 0.002 0.000 2.513 157 N HA 0.292 5.032 4.740 0.000 0.000 0.268 157 N C 0.531 176.010 175.510 -0.052 0.000 1.180 157 N CA 1.172 54.214 53.050 -0.013 0.000 0.948 157 N CB 0.797 39.280 38.487 -0.008 0.000 1.083 157 N HN 0.346 nan 8.380 nan 0.000 0.455 158 G N -0.404 108.363 108.800 -0.055 0.000 2.132 158 G HA2 -0.219 3.741 3.960 0.000 0.000 0.234 158 G HA3 -0.219 3.741 3.960 0.000 0.000 0.234 158 G C -0.569 174.240 174.900 -0.151 0.000 0.989 158 G CA -0.063 44.980 45.100 -0.095 0.000 0.676 158 G HN 0.473 nan 8.290 nan 0.000 0.522 159 V N 1.480 121.330 119.914 -0.106 0.000 2.313 159 V HA 0.595 4.715 4.120 0.000 0.000 0.278 159 V C 0.470 176.558 176.094 -0.011 0.000 1.017 159 V CA -0.598 61.640 62.300 -0.102 0.000 0.823 159 V CB 1.458 33.264 31.823 -0.030 0.000 1.010 159 V HN 0.310 nan 8.190 nan 0.000 0.443 160 L N 5.541 126.752 121.223 -0.021 0.000 2.296 160 L HA 0.598 4.938 4.340 0.000 0.000 0.286 160 L C -0.009 176.859 176.870 -0.003 0.000 1.023 160 L CA -0.343 54.504 54.840 0.012 0.000 0.812 160 L CB 1.503 43.565 42.059 0.004 0.000 1.223 160 L HN 0.554 nan 8.230 nan 0.000 0.421 161 N N 1.165 119.846 118.700 -0.031 0.000 2.518 161 N HA 0.598 5.338 4.740 0.000 0.000 0.284 161 N C -0.943 174.400 175.510 -0.279 0.000 1.230 161 N CA -0.557 52.346 53.050 -0.246 0.000 0.941 161 N CB 2.038 40.217 38.487 -0.512 0.000 1.219 161 N HN 0.449 nan 8.380 nan 0.000 0.560 162 S N -0.668 114.736 115.700 -0.494 0.000 2.543 162 S HA 0.524 4.994 4.470 0.000 0.000 0.273 162 S C -1.962 172.508 174.600 -0.218 0.000 1.152 162 S CA -0.765 57.339 58.200 -0.161 0.000 0.910 162 S CB 0.551 63.769 63.200 0.029 0.000 1.105 162 S HN 0.428 nan 8.310 nan 0.000 0.465 163 W N 2.551 123.926 121.300 0.126 0.000 2.639 163 W HA 0.458 5.118 4.660 0.000 0.000 0.347 163 W C 0.517 177.108 176.519 0.119 0.000 1.067 163 W CA -0.830 56.603 57.345 0.146 0.000 1.218 163 W CB 1.742 31.287 29.460 0.142 0.000 1.393 163 W HN 0.792 nan 8.180 nan 0.000 0.557 164 T N -1.667 113.089 114.554 0.335 0.000 2.912 164 T HA 0.251 4.601 4.350 0.000 0.000 0.280 164 T C -0.102 174.759 174.700 0.269 0.000 0.989 164 T CA -0.649 61.579 62.100 0.214 0.000 0.995 164 T CB 1.884 70.810 68.868 0.097 0.000 1.077 164 T HN 0.183 nan 8.240 nan 0.000 0.531 165 D N 0.566 121.069 120.400 0.172 0.000 2.358 165 D HA 0.097 4.737 4.640 0.000 0.000 0.244 165 D C 0.305 176.612 176.300 0.011 0.000 1.163 165 D CA -0.151 53.950 54.000 0.168 0.000 0.945 165 D CB 0.775 41.635 40.800 0.100 0.000 1.152 165 D HN 0.651 nan 8.370 nan 0.000 0.451 166 Q N 1.344 121.070 119.800 -0.124 0.000 2.320 166 Q HA -0.101 4.239 4.340 0.000 0.000 0.311 166 Q C -0.156 175.669 176.000 -0.291 0.000 1.083 166 Q CA 0.411 55.857 55.803 -0.595 0.000 1.001 166 Q CB 0.408 28.886 28.738 -0.434 0.000 1.074 166 Q HN 0.318 nan 8.270 nan 0.000 0.379 167 D N 2.200 122.414 120.400 -0.311 0.000 2.390 167 D HA -0.043 4.597 4.640 0.000 0.000 0.249 167 D C 0.045 176.266 176.300 -0.131 0.000 1.144 167 D CA 0.158 54.056 54.000 -0.171 0.000 0.880 167 D CB 0.863 41.567 40.800 -0.160 0.000 1.182 167 D HN 0.629 nan 8.370 nan 0.000 0.451 168 S N 2.802 118.456 115.700 -0.077 0.000 2.768 168 S HA 0.114 4.584 4.470 0.000 0.000 0.246 168 S C 0.758 175.333 174.600 -0.040 0.000 1.006 168 S CA -0.231 57.941 58.200 -0.047 0.000 1.075 168 S CB 0.177 63.369 63.200 -0.015 0.000 0.786 168 S HN 0.473 nan 8.310 nan 0.000 0.468 169 K N 0.925 121.290 120.400 -0.058 0.000 2.325 169 K HA 0.118 4.438 4.320 0.000 0.000 0.203 169 K C 0.501 177.067 176.600 -0.057 0.000 1.128 169 K CA 0.842 57.100 56.287 -0.048 0.000 0.931 169 K CB 0.136 32.610 32.500 -0.045 0.000 1.125 169 K HN 0.484 nan 8.250 nan 0.000 0.487 170 D N -0.855 119.498 120.400 -0.080 0.000 2.500 170 D HA 0.086 4.726 4.640 0.000 0.000 0.217 170 D C -0.336 175.886 176.300 -0.130 0.000 1.159 170 D CA -0.119 53.828 54.000 -0.087 0.000 0.828 170 D CB 0.672 41.429 40.800 -0.070 0.000 1.039 170 D HN -0.092 nan 8.370 nan 0.000 0.512 171 S N -0.707 114.899 115.700 -0.156 0.000 3.672 171 S HA -0.159 4.311 4.470 0.000 0.000 0.319 171 S C 0.510 174.938 174.600 -0.287 0.000 1.151 171 S CA 1.026 59.096 58.200 -0.217 0.000 0.911 171 S CB -2.680 60.395 63.200 -0.208 0.000 0.939 171 S HN 0.860 nan 8.310 nan 0.000 0.524 172 T N -1.826 112.564 114.554 -0.273 0.000 2.919 172 T HA 0.810 5.160 4.350 0.000 0.000 0.282 172 T C -0.403 173.990 174.700 -0.511 0.000 1.020 172 T CA -0.761 61.201 62.100 -0.231 0.000 0.994 172 T CB 1.185 69.989 68.868 -0.107 0.000 1.180 172 T HN 0.160 nan 8.240 nan 0.000 0.566 173 Y N -0.756 119.362 120.300 -0.303 0.000 2.587 173 Y HA 0.711 5.261 4.550 0.000 0.000 0.337 173 Y C 0.458 175.851 175.900 -0.845 0.000 1.065 173 Y CA -0.760 57.041 58.100 -0.498 0.000 1.126 173 Y CB 2.633 40.785 38.460 -0.514 0.000 1.279 173 Y HN 0.819 nan 8.280 nan 0.000 0.489 174 S N 2.030 117.581 115.700 -0.249 0.000 2.618 174 S HA 0.685 5.155 4.470 0.000 0.000 0.277 174 S C -1.457 173.299 174.600 0.260 0.000 1.138 174 S CA -0.916 57.293 58.200 0.014 0.000 0.844 174 S CB 2.232 65.426 63.200 -0.010 0.000 1.127 174 S HN 0.610 nan 8.310 nan 0.000 0.474 175 M N 2.399 122.198 119.600 0.330 0.000 2.470 175 M HA 0.514 4.994 4.480 0.000 0.000 0.285 175 M C -1.744 174.614 176.300 0.096 0.000 1.213 175 M CA -0.433 54.922 55.300 0.092 0.000 0.901 175 M CB 2.198 34.804 32.600 0.010 0.000 1.718 175 M HN 0.831 nan 8.290 nan 0.000 0.469 176 S N 1.787 117.483 115.700 -0.005 0.000 2.561 176 S HA 0.678 5.148 4.470 0.000 0.000 0.303 176 S C -1.097 173.505 174.600 0.003 0.000 1.110 176 S CA -0.595 57.708 58.200 0.172 0.000 1.034 176 S CB 1.892 65.276 63.200 0.308 0.000 1.010 176 S HN 0.640 nan 8.310 nan 0.000 0.482 177 S N 1.992 117.743 115.700 0.086 0.000 2.519 177 S HA 0.706 5.176 4.470 0.000 0.000 0.309 177 S C -0.946 173.797 174.600 0.239 0.000 1.100 177 S CA -0.390 57.907 58.200 0.161 0.000 1.059 177 S CB 1.156 64.535 63.200 0.299 0.000 1.008 177 S HN 0.806 nan 8.310 nan 0.000 0.478 178 T N 5.330 119.940 114.554 0.093 0.000 2.833 178 T HA 0.363 4.713 4.350 0.000 0.000 0.297 178 T C -1.009 173.546 174.700 -0.242 0.000 1.015 178 T CA -0.392 61.676 62.100 -0.053 0.000 0.963 178 T CB 0.821 69.650 68.868 -0.065 0.000 0.955 178 T HN 0.492 nan 8.240 nan 0.000 0.449 179 L N 4.849 125.759 121.223 -0.522 0.000 2.260 179 L HA 0.573 4.913 4.340 0.000 0.000 0.289 179 L C -0.268 176.352 176.870 -0.417 0.000 1.057 179 L CA 0.172 54.583 54.840 -0.714 0.000 0.811 179 L CB 0.352 41.558 42.059 -1.421 0.000 1.184 179 L HN 0.554 nan 8.230 nan 0.000 0.429 180 T N 6.644 121.030 114.554 -0.281 0.000 2.792 180 T HA 0.746 5.096 4.350 0.000 0.000 0.280 180 T C -0.346 174.270 174.700 -0.140 0.000 0.990 180 T CA -0.449 61.533 62.100 -0.196 0.000 0.960 180 T CB 1.099 69.882 68.868 -0.141 0.000 0.939 180 T HN 0.487 nan 8.240 nan 0.000 0.439 181 L N 1.803 122.957 121.223 -0.115 0.000 2.415 181 L HA 0.596 4.936 4.340 0.000 0.000 0.256 181 L C 0.419 177.285 176.870 -0.006 0.000 1.010 181 L CA -1.393 53.431 54.840 -0.027 0.000 0.826 181 L CB 2.358 44.449 42.059 0.054 0.000 1.405 181 L HN 0.659 nan 8.230 nan 0.000 0.410 182 T N -2.727 111.848 114.554 0.035 0.000 2.919 182 T HA 0.100 4.450 4.350 0.000 0.000 0.302 182 T C 0.890 175.653 174.700 0.104 0.000 1.031 182 T CA -0.589 61.538 62.100 0.044 0.000 1.127 182 T CB 1.507 70.400 68.868 0.042 0.000 0.952 182 T HN 0.738 nan 8.240 nan 0.000 0.540 183 K N 1.354 121.812 120.400 0.096 0.000 2.107 183 K HA -0.289 4.031 4.320 0.000 0.000 0.211 183 K C 1.164 177.880 176.600 0.193 0.000 1.049 183 K CA 2.403 58.794 56.287 0.174 0.000 0.927 183 K CB -0.300 32.270 32.500 0.116 0.000 0.714 183 K HN 0.710 nan 8.250 nan 0.000 0.452 184 D N 0.289 120.761 120.400 0.120 0.000 2.095 184 D HA -0.205 4.435 4.640 0.000 0.000 0.192 184 D C 1.818 178.188 176.300 0.118 0.000 0.990 184 D CA 1.545 55.599 54.000 0.090 0.000 0.836 184 D CB -0.594 40.242 40.800 0.059 0.000 0.979 184 D HN 0.317 nan 8.370 nan 0.000 0.447 185 E N -0.326 119.958 120.200 0.141 0.000 2.114 185 E HA -0.272 4.078 4.350 0.000 0.000 0.199 185 E C 2.082 178.868 176.600 0.311 0.000 1.008 185 E CA 1.152 57.671 56.400 0.198 0.000 0.810 185 E CB -0.546 29.250 29.700 0.161 0.000 0.739 185 E HN 0.446 nan 8.360 nan 0.000 0.456 186 Y N 1.091 121.489 120.300 0.165 0.000 2.145 186 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 186 Y C 1.856 177.908 175.900 0.253 0.000 1.145 186 Y CA 1.985 60.214 58.100 0.215 0.000 1.148 186 Y CB -0.101 38.391 38.460 0.054 0.000 0.981 186 Y HN 0.045 nan 8.280 nan 0.000 0.507 187 E N 0.737 120.922 120.200 -0.024 0.000 2.347 187 E HA -0.126 4.224 4.350 0.000 0.000 0.196 187 E C 1.262 177.800 176.600 -0.104 0.000 1.008 187 E CA 0.873 57.188 56.400 -0.142 0.000 0.852 187 E CB -0.218 29.473 29.700 -0.014 0.000 0.783 187 E HN 0.689 nan 8.360 nan 0.000 0.505 188 R N 0.367 120.834 120.500 -0.055 0.000 2.721 188 R HA 0.172 4.512 4.340 0.000 0.000 0.296 188 R C -0.156 175.922 176.300 -0.370 0.000 1.174 188 R CA -0.005 55.996 56.100 -0.165 0.000 1.129 188 R CB 0.022 30.230 30.300 -0.153 0.000 1.316 188 R HN -0.075 nan 8.270 nan 0.000 0.571 189 H N -0.181 118.810 119.070 -0.133 0.000 3.026 189 H HA 0.071 4.627 4.556 0.000 0.000 0.352 189 H C -0.528 174.615 175.328 -0.308 0.000 1.090 189 H CA -0.840 55.072 56.048 -0.226 0.000 1.268 189 H CB 2.117 31.712 29.762 -0.278 0.000 1.816 189 H HN 0.063 nan 8.280 nan 0.000 0.518 190 N N 1.738 120.326 118.700 -0.187 0.000 2.124 190 N HA -0.112 4.628 4.740 0.000 0.000 0.188 190 N C 0.266 175.611 175.510 -0.276 0.000 1.045 190 N CA 1.086 54.022 53.050 -0.189 0.000 0.846 190 N CB 0.427 38.832 38.487 -0.137 0.000 1.020 190 N HN 0.478 nan 8.380 nan 0.000 0.432 191 S N -0.868 114.613 115.700 -0.364 0.000 2.482 191 S HA 0.471 4.941 4.470 0.000 0.000 0.303 191 S C -1.397 172.881 174.600 -0.536 0.000 1.091 191 S CA -0.766 57.212 58.200 -0.371 0.000 1.057 191 S CB 0.740 63.820 63.200 -0.199 0.000 1.031 191 S HN 0.178 nan 8.310 nan 0.000 0.485 192 Y N 1.560 121.688 120.300 -0.286 0.000 2.352 192 Y HA 0.643 5.193 4.550 0.000 0.000 0.339 192 Y C 0.754 176.724 175.900 0.118 0.000 0.992 192 Y CA -0.556 57.540 58.100 -0.007 0.000 1.100 192 Y CB 2.211 40.733 38.460 0.104 0.000 1.192 192 Y HN 0.844 nan 8.280 nan 0.000 0.458 193 T N 2.008 116.733 114.554 0.284 0.000 2.886 193 T HA 0.562 4.912 4.350 0.000 0.000 0.292 193 T C -1.404 173.259 174.700 -0.061 0.000 1.012 193 T CA -0.635 61.531 62.100 0.110 0.000 0.982 193 T CB 0.894 69.776 68.868 0.023 0.000 1.018 193 T HN 0.907 nan 8.240 nan 0.000 0.451 194 c N 5.038 123.442 118.600 -0.327 0.000 2.364 194 c HA 0.758 5.328 4.570 0.000 0.000 0.324 194 c C -0.670 173.161 174.090 -0.431 0.000 1.234 194 c CA -0.389 55.475 56.329 -0.775 0.000 1.417 194 c CB 0.139 41.775 42.510 -1.455 0.000 2.101 194 c HN 0.995 nan 8.230 nan 0.000 0.466 195 E N 3.903 123.887 120.200 -0.361 0.000 2.176 195 E HA 0.605 4.955 4.350 0.000 0.000 0.267 195 E C -0.555 175.933 176.600 -0.186 0.000 0.893 195 E CA -0.359 55.917 56.400 -0.206 0.000 0.761 195 E CB 2.063 31.683 29.700 -0.132 0.000 1.133 195 E HN 0.889 nan 8.360 nan 0.000 0.409 196 A N 2.767 125.499 122.820 -0.148 0.000 2.271 196 A HA 0.497 4.817 4.320 0.000 0.000 0.317 196 A C -0.300 177.236 177.584 -0.080 0.000 1.245 196 A CA -0.584 51.374 52.037 -0.132 0.000 0.857 196 A CB 0.805 19.711 19.000 -0.156 0.000 1.175 196 A HN 0.489 nan 8.150 nan 0.000 0.512 197 T N 3.315 117.835 114.554 -0.056 0.000 2.758 197 T HA 0.549 4.899 4.350 0.000 0.000 0.285 197 T C -0.575 174.133 174.700 0.012 0.000 0.981 197 T CA -0.125 61.963 62.100 -0.021 0.000 0.965 197 T CB 0.406 69.259 68.868 -0.025 0.000 0.927 197 T HN 0.722 nan 8.240 nan 0.000 0.448 198 H N 1.813 120.830 119.070 -0.088 0.000 2.996 198 H HA 0.297 4.853 4.556 0.000 0.000 0.368 198 H C 0.791 176.094 175.328 -0.040 0.000 1.185 198 H CA -0.684 55.310 56.048 -0.090 0.000 1.160 198 H CB 1.945 31.623 29.762 -0.141 0.000 1.820 198 H HN 0.618 nan 8.280 nan 0.000 0.547 199 K N 1.265 121.332 120.400 -0.554 0.000 2.163 199 K HA -0.205 4.115 4.320 0.000 0.000 0.210 199 K C 1.332 177.913 176.600 -0.032 0.000 1.048 199 K CA 2.682 58.793 56.287 -0.293 0.000 0.928 199 K CB -0.124 32.139 32.500 -0.395 0.000 0.716 199 K HN 0.691 nan 8.250 nan 0.000 0.459 200 T N -2.128 112.552 114.554 0.210 0.000 2.929 200 T HA -0.058 4.292 4.350 0.000 0.000 0.271 200 T C 0.969 175.740 174.700 0.117 0.000 1.085 200 T CA 0.812 63.041 62.100 0.215 0.000 1.125 200 T CB -0.010 69.031 68.868 0.287 0.000 0.874 200 T HN 0.134 nan 8.240 nan 0.000 0.494 201 S N 0.119 115.876 115.700 0.095 0.000 2.575 201 S HA 0.452 4.922 4.470 0.000 0.000 0.278 201 S C 1.018 175.633 174.600 0.026 0.000 1.139 201 S CA -0.194 58.036 58.200 0.051 0.000 0.954 201 S CB 1.741 64.968 63.200 0.045 0.000 1.054 201 S HN 0.359 nan 8.310 nan 0.000 0.483 202 T N 1.657 116.219 114.554 0.014 0.000 2.812 202 T HA 0.075 4.425 4.350 0.000 0.000 0.264 202 T C 0.984 175.684 174.700 -0.000 0.000 1.042 202 T CA 0.653 62.755 62.100 0.003 0.000 1.140 202 T CB -0.406 68.463 68.868 0.001 0.000 0.870 202 T HN 0.455 nan 8.240 nan 0.000 0.445 203 S N 3.633 119.334 115.700 0.001 0.000 2.564 203 S HA 0.340 4.810 4.470 0.000 0.000 0.278 203 S C -2.136 172.460 174.600 -0.006 0.000 1.333 203 S CA -1.108 57.090 58.200 -0.004 0.000 1.048 203 S CB 0.707 63.905 63.200 -0.003 0.000 0.900 203 S HN 0.391 nan 8.310 nan 0.000 0.505 204 P HA 0.297 nan 4.420 nan 0.000 0.274 204 P C -0.774 176.507 177.300 -0.031 0.000 1.237 204 P CA -0.378 62.706 63.100 -0.026 0.000 0.793 204 P CB 0.506 32.184 31.700 -0.037 0.000 0.977 205 I N 1.181 121.725 120.570 -0.044 0.000 2.385 205 I HA 0.320 4.490 4.170 0.000 0.000 0.294 205 I C 0.332 176.406 176.117 -0.071 0.000 0.988 205 I CA -0.870 60.401 61.300 -0.049 0.000 1.265 205 I CB 1.569 39.538 38.000 -0.052 0.000 1.388 205 I HN 0.134 nan 8.210 nan 0.000 0.480 206 V N 3.076 122.952 119.914 -0.063 0.000 2.760 206 V HA 0.678 4.798 4.120 0.000 0.000 0.309 206 V C -0.841 175.215 176.094 -0.063 0.000 1.077 206 V CA -0.733 61.522 62.300 -0.074 0.000 0.910 206 V CB 1.961 33.751 31.823 -0.056 0.000 1.008 206 V HN 0.603 nan 8.190 nan 0.000 0.424 207 K N 2.821 123.174 120.400 -0.079 0.000 2.513 207 K HA 0.807 5.127 4.320 0.000 0.000 0.251 207 K C -0.887 175.709 176.600 -0.007 0.000 0.939 207 K CA -0.224 56.033 56.287 -0.050 0.000 0.793 207 K CB 2.298 34.753 32.500 -0.075 0.000 1.241 207 K HN 1.228 nan 8.250 nan 0.000 0.431 208 S N 1.106 116.845 115.700 0.064 0.000 2.570 208 S HA 0.816 5.286 4.470 0.000 0.000 0.270 208 S C -0.937 173.822 174.600 0.265 0.000 1.149 208 S CA -1.034 57.268 58.200 0.170 0.000 0.837 208 S CB 1.337 64.585 63.200 0.081 0.000 1.124 208 S HN 0.522 nan 8.310 nan 0.000 0.465 209 F N -0.378 119.635 119.950 0.104 0.000 2.601 209 F HA 0.780 5.307 4.527 0.000 0.000 0.309 209 F C -1.302 174.593 175.800 0.159 0.000 1.089 209 F CA -1.033 57.029 58.000 0.103 0.000 0.940 209 F CB 1.311 40.367 39.000 0.092 0.000 1.273 209 F HN 0.472 nan 8.300 nan 0.000 0.450 210 N N 2.840 121.505 118.700 -0.058 0.000 2.438 210 N HA 0.274 5.014 4.740 0.000 0.000 0.282 210 N C 0.730 176.213 175.510 -0.045 0.000 1.037 210 N CA -0.675 52.289 53.050 -0.143 0.000 0.942 210 N CB 1.962 40.421 38.487 -0.047 0.000 1.136 210 N HN 0.849 nan 8.380 nan 0.000 0.481 211 R N 1.780 122.222 120.500 -0.096 0.000 2.154 211 R HA -0.161 4.179 4.340 0.000 0.000 0.248 211 R C 0.443 176.816 176.300 0.123 0.000 1.155 211 R CA 1.302 57.443 56.100 0.068 0.000 0.979 211 R CB -0.009 30.251 30.300 -0.067 0.000 0.869 211 R HN 0.776 nan 8.270 nan 0.000 0.452 212 N N 0.000 118.735 118.700 0.058 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.085 53.050 0.059 0.000 0.885 212 N CB 0.000 38.499 38.487 0.021 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667