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 1nd0_1_G DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPKT ISVTIGQPAS IScKSSSNGK TFLNWLLQRP GQSPKRLIYL DATA SEQUENCE GTKLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGVYYcWQ GTHFPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.279 176.300 -0.035 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 1 D CB 0.000 40.749 40.800 -0.086 0.000 0.688 2 V N 1.194 121.095 119.914 -0.021 0.000 2.485 2 V HA 0.151 4.272 4.120 0.001 0.000 0.287 2 V C 0.307 176.422 176.094 0.036 0.000 1.022 2 V CA -0.053 62.258 62.300 0.017 0.000 1.067 2 V CB 0.730 32.605 31.823 0.087 0.000 0.967 2 V HN 0.261 nan 8.190 nan 0.000 0.479 3 V N 7.027 126.964 119.914 0.038 0.000 2.481 3 V HA 0.455 4.575 4.120 0.001 0.000 0.286 3 V C 0.190 176.324 176.094 0.067 0.000 1.042 3 V CA -0.709 61.620 62.300 0.048 0.000 0.928 3 V CB 1.693 33.539 31.823 0.039 0.000 0.986 3 V HN 0.704 nan 8.190 nan 0.000 0.462 4 M N 3.436 123.082 119.600 0.076 0.000 2.114 4 M HA 0.384 4.864 4.480 0.001 0.000 0.332 4 M C -0.245 176.109 176.300 0.091 0.000 1.014 4 M CA -0.235 55.114 55.300 0.082 0.000 0.956 4 M CB 1.030 33.674 32.600 0.073 0.000 1.551 4 M HN 0.559 nan 8.290 nan 0.000 0.427 5 T N 4.028 118.639 114.554 0.094 0.000 2.756 5 T HA 0.454 4.804 4.350 0.001 0.000 0.290 5 T C 0.148 174.917 174.700 0.114 0.000 0.985 5 T CA -0.526 61.630 62.100 0.095 0.000 0.955 5 T CB 1.057 69.974 68.868 0.082 0.000 0.930 5 T HN 0.479 nan 8.240 nan 0.000 0.451 6 Q N 1.965 121.837 119.800 0.120 0.000 2.245 6 Q HA 0.697 5.038 4.340 0.001 0.000 0.256 6 Q C -0.371 175.703 176.000 0.124 0.000 0.942 6 Q CA -0.824 55.067 55.803 0.147 0.000 0.896 6 Q CB 1.799 30.635 28.738 0.164 0.000 1.272 6 Q HN 0.801 nan 8.270 nan 0.000 0.442 7 S N 0.717 116.498 115.700 0.135 0.000 2.537 7 S HA 0.648 5.119 4.470 0.001 0.000 0.270 7 S C -2.862 171.793 174.600 0.091 0.000 1.142 7 S CA -1.315 56.943 58.200 0.097 0.000 0.870 7 S CB 2.058 65.306 63.200 0.079 0.000 1.112 7 S HN 0.344 nan 8.310 nan 0.000 0.466 8 P HA 0.365 nan 4.420 nan 0.000 0.277 8 P C 0.044 177.377 177.300 0.054 0.000 1.271 8 P CA -0.546 62.584 63.100 0.049 0.000 0.795 8 P CB 0.886 32.606 31.700 0.033 0.000 1.101 9 K N -0.878 119.548 120.400 0.044 0.000 2.062 9 K HA 0.009 4.329 4.320 0.001 0.000 0.205 9 K C 1.219 177.841 176.600 0.037 0.000 1.051 9 K CA 1.518 57.830 56.287 0.041 0.000 0.941 9 K CB -0.302 32.217 32.500 0.031 0.000 0.719 9 K HN 0.682 nan 8.250 nan 0.000 0.440 10 T N -2.280 112.295 114.554 0.034 0.000 2.838 10 T HA 0.658 5.008 4.350 0.001 0.000 0.292 10 T C -0.993 173.729 174.700 0.037 0.000 1.113 10 T CA -0.933 61.190 62.100 0.038 0.000 1.008 10 T CB 1.999 70.886 68.868 0.031 0.000 1.259 10 T HN 0.105 nan 8.240 nan 0.000 0.520 11 I N 0.442 121.038 120.570 0.044 0.000 2.741 11 I HA 0.521 4.691 4.170 0.001 0.000 0.288 11 I C -1.623 174.523 176.117 0.050 0.000 1.482 11 I CA -0.383 60.938 61.300 0.035 0.000 1.050 11 I CB 1.931 39.939 38.000 0.014 0.000 1.388 11 I HN 0.902 nan 8.210 nan 0.000 0.428 12 S N 6.131 121.860 115.700 0.049 0.000 2.451 12 S HA 0.874 5.344 4.470 0.001 0.000 0.301 12 S C -1.277 173.348 174.600 0.042 0.000 1.116 12 S CA -0.308 57.932 58.200 0.068 0.000 1.093 12 S CB 1.367 64.619 63.200 0.088 0.000 1.017 12 S HN 0.460 nan 8.310 nan 0.000 0.482 13 V N 3.957 123.893 119.914 0.038 0.000 2.808 13 V HA 0.425 4.546 4.120 0.001 0.000 0.308 13 V C 0.046 176.141 176.094 0.003 0.000 1.099 13 V CA -0.882 61.424 62.300 0.010 0.000 0.920 13 V CB 2.237 34.053 31.823 -0.012 0.000 1.014 13 V HN 0.923 nan 8.190 nan 0.000 0.425 14 T N 4.745 119.293 114.554 -0.009 0.000 2.913 14 T HA 0.479 4.830 4.350 0.001 0.000 0.297 14 T C 0.272 174.954 174.700 -0.031 0.000 1.029 14 T CA 0.000 62.087 62.100 -0.022 0.000 1.104 14 T CB 0.457 69.312 68.868 -0.020 0.000 0.964 14 T HN 0.399 nan 8.240 nan 0.000 0.532 15 I N 2.188 122.735 120.570 -0.039 0.000 2.618 15 I HA 0.274 4.444 4.170 0.001 0.000 0.284 15 I C 1.505 177.599 176.117 -0.039 0.000 1.146 15 I CA 0.680 61.957 61.300 -0.039 0.000 1.425 15 I CB 0.316 38.291 38.000 -0.042 0.000 1.383 15 I HN 0.995 nan 8.210 nan 0.000 0.562 16 G N 3.861 112.634 108.800 -0.045 0.000 2.157 16 G HA2 -0.172 3.788 3.960 0.001 0.000 0.239 16 G HA3 -0.172 3.788 3.960 0.001 0.000 0.239 16 G C 0.088 174.959 174.900 -0.049 0.000 0.982 16 G CA -0.482 44.591 45.100 -0.045 0.000 0.650 16 G HN 0.532 nan 8.290 nan 0.000 0.527 17 Q N 0.294 120.063 119.800 -0.051 0.000 2.297 17 Q HA 0.576 4.917 4.340 0.001 0.000 0.268 17 Q C -2.423 173.534 176.000 -0.070 0.000 1.045 17 Q CA -1.686 54.086 55.803 -0.052 0.000 0.861 17 Q CB 2.708 31.422 28.738 -0.041 0.000 1.344 17 Q HN 0.325 nan 8.270 nan 0.000 0.452 18 P HA 0.497 nan 4.420 nan 0.000 0.281 18 P C -1.491 175.753 177.300 -0.093 0.000 1.264 18 P CA -0.326 62.719 63.100 -0.092 0.000 0.824 18 P CB 1.411 33.063 31.700 -0.081 0.000 1.092 19 A N 0.503 123.250 122.820 -0.121 0.000 2.527 19 A HA 0.716 5.037 4.320 0.001 0.000 0.293 19 A C -0.958 176.538 177.584 -0.146 0.000 1.117 19 A CA -0.643 51.318 52.037 -0.126 0.000 0.723 19 A CB 1.450 20.360 19.000 -0.150 0.000 1.313 19 A HN 0.512 nan 8.150 nan 0.000 0.411 20 S N 0.346 115.964 115.700 -0.136 0.000 2.626 20 S HA 0.592 5.062 4.470 0.001 0.000 0.275 20 S C -0.950 173.580 174.600 -0.116 0.000 1.175 20 S CA -0.537 57.581 58.200 -0.137 0.000 0.982 20 S CB 0.097 63.243 63.200 -0.090 0.000 1.093 20 S HN 1.360 nan 8.310 nan 0.000 0.472 21 I N 1.570 122.047 120.570 -0.155 0.000 2.797 21 I HA 0.850 5.020 4.170 0.001 0.000 0.307 21 I C -0.173 175.988 176.117 0.074 0.000 1.033 21 I CA -0.835 60.434 61.300 -0.052 0.000 1.071 21 I CB 2.028 39.992 38.000 -0.060 0.000 1.255 21 I HN 0.542 nan 8.210 nan 0.000 0.445 22 S N 3.071 118.890 115.700 0.200 0.000 2.532 22 S HA 0.685 5.155 4.470 0.001 0.000 0.301 22 S C -1.007 173.837 174.600 0.406 0.000 1.083 22 S CA -0.475 57.903 58.200 0.296 0.000 1.025 22 S CB 1.633 64.935 63.200 0.170 0.000 1.056 22 S HN 0.940 nan 8.310 nan 0.000 0.494 23 c N 5.117 123.977 118.600 0.433 0.000 2.505 23 c HA 0.675 5.245 4.570 0.001 0.000 0.342 23 c C -1.264 172.995 174.090 0.282 0.000 1.121 23 c CA -0.570 55.930 56.329 0.285 0.000 1.306 23 c CB -0.098 42.446 42.510 0.056 0.000 1.897 23 c HN 0.986 nan 8.230 nan 0.000 0.446 24 K N 4.122 124.641 120.400 0.200 0.000 2.323 24 K HA 0.592 4.912 4.320 0.001 0.000 0.259 24 K C -0.274 176.426 176.600 0.166 0.000 0.947 24 K CA -0.066 56.331 56.287 0.184 0.000 0.819 24 K CB 2.092 34.665 32.500 0.121 0.000 1.109 24 K HN 0.822 nan 8.250 nan 0.000 0.429 25 S N 0.049 115.870 115.700 0.202 0.000 2.525 25 S HA 0.117 4.587 4.470 0.001 0.000 0.290 25 S C 0.967 175.640 174.600 0.122 0.000 1.152 25 S CA -0.731 57.566 58.200 0.162 0.000 1.072 25 S CB 1.622 64.945 63.200 0.206 0.000 1.027 25 S HN 0.608 nan 8.310 nan 0.000 0.500 26 S N 1.156 116.908 115.700 0.086 0.000 2.603 26 S HA -0.011 4.459 4.470 0.001 0.000 0.229 26 S C 1.155 175.780 174.600 0.042 0.000 0.972 26 S CA 0.569 58.801 58.200 0.054 0.000 0.935 26 S CB -0.686 62.534 63.200 0.033 0.000 0.769 26 S HN 1.192 nan 8.310 nan 0.000 0.536 27 S N -0.288 115.435 115.700 0.038 0.000 2.661 27 S HA 0.260 4.731 4.470 0.001 0.000 0.275 27 S C 0.521 175.130 174.600 0.015 0.000 1.075 27 S CA -0.525 57.692 58.200 0.029 0.000 1.251 27 S CB -0.754 62.468 63.200 0.037 0.000 1.167 27 S HN 0.497 nan 8.310 nan 0.000 0.648 28 N N 1.508 120.214 118.700 0.009 0.000 2.251 28 N HA 0.357 5.097 4.740 0.001 0.000 0.217 28 N C 1.003 176.488 175.510 -0.042 0.000 1.124 28 N CA 0.242 53.288 53.050 -0.006 0.000 0.843 28 N CB 0.567 39.061 38.487 0.012 0.000 1.024 28 N HN 0.599 nan 8.380 nan 0.000 0.501 29 G N 1.311 110.083 108.800 -0.047 0.000 2.184 29 G HA2 -0.321 3.639 3.960 0.001 0.000 0.264 29 G HA3 -0.321 3.639 3.960 0.001 0.000 0.264 29 G C 0.086 174.913 174.900 -0.122 0.000 0.975 29 G CA 0.365 45.427 45.100 -0.065 0.000 0.642 29 G HN 0.283 nan 8.290 nan 0.000 0.536 30 K N 0.354 120.637 120.400 -0.195 0.000 2.098 30 K HA 0.578 4.899 4.320 0.001 0.000 0.258 30 K C -0.457 175.897 176.600 -0.409 0.000 0.973 30 K CA -0.176 55.882 56.287 -0.382 0.000 0.898 30 K CB 1.219 33.335 32.500 -0.641 0.000 1.057 30 K HN 0.055 nan 8.250 nan 0.000 0.447 31 T N 2.748 117.042 114.554 -0.432 0.000 3.060 31 T HA 0.272 4.623 4.350 0.001 0.000 0.367 31 T C -0.646 173.828 174.700 -0.377 0.000 1.229 31 T CA -0.585 61.345 62.100 -0.284 0.000 1.104 31 T CB -0.238 68.583 68.868 -0.079 0.000 1.083 31 T HN 0.248 nan 8.240 nan 0.000 0.524 32 F N 4.141 123.969 119.950 -0.203 0.000 2.662 32 F HA 0.284 4.811 4.527 0.001 0.000 0.343 32 F C 0.372 175.959 175.800 -0.355 0.000 1.302 32 F CA -0.695 57.141 58.000 -0.275 0.000 1.142 32 F CB 0.061 38.869 39.000 -0.320 0.000 1.524 32 F HN 0.238 nan 8.300 nan 0.000 0.668 33 L N 4.031 125.114 121.223 -0.233 0.000 2.406 33 L HA 0.544 4.885 4.340 0.001 0.000 0.272 33 L C -1.475 175.242 176.870 -0.255 0.000 0.980 33 L CA -0.344 54.265 54.840 -0.384 0.000 0.831 33 L CB 1.366 42.992 42.059 -0.723 0.000 1.253 33 L HN 0.296 nan 8.230 nan 0.000 0.406 34 N N 3.840 122.399 118.700 -0.235 0.000 2.292 34 N HA 0.540 5.281 4.740 0.001 0.000 0.303 34 N C -1.628 173.856 175.510 -0.042 0.000 1.140 34 N CA -0.122 52.906 53.050 -0.037 0.000 0.788 34 N CB 1.592 40.096 38.487 0.027 0.000 1.361 34 N HN 0.475 nan 8.380 nan 0.000 0.489 35 W N 1.205 122.597 121.300 0.153 0.000 2.632 35 W HA 0.664 5.325 4.660 0.001 0.000 0.328 35 W C -0.522 176.113 176.519 0.194 0.000 1.044 35 W CA -0.504 56.961 57.345 0.200 0.000 1.225 35 W CB 1.131 30.704 29.460 0.188 0.000 1.396 35 W HN 0.088 nan 8.180 nan 0.000 0.499 36 L N 4.001 125.517 121.223 0.488 0.000 2.371 36 L HA 0.652 4.992 4.340 0.001 0.000 0.262 36 L C -1.186 175.787 176.870 0.171 0.000 1.006 36 L CA -1.443 53.580 54.840 0.304 0.000 0.818 36 L CB 1.783 44.038 42.059 0.327 0.000 1.354 36 L HN 0.188 nan 8.230 nan 0.000 0.415 37 L N 2.043 123.231 121.223 -0.059 0.000 2.356 37 L HA 0.463 4.804 4.340 0.001 0.000 0.277 37 L C -0.724 176.047 176.870 -0.166 0.000 0.996 37 L CA 0.077 54.691 54.840 -0.377 0.000 0.822 37 L CB 1.763 43.484 42.059 -0.563 0.000 1.256 37 L HN 0.677 nan 8.230 nan 0.000 0.413 38 Q N 5.201 124.923 119.800 -0.129 0.000 2.425 38 Q HA 0.454 4.795 4.340 0.001 0.000 0.254 38 Q C -0.746 175.217 176.000 -0.060 0.000 1.032 38 Q CA -0.590 55.201 55.803 -0.020 0.000 0.798 38 Q CB 0.750 29.564 28.738 0.128 0.000 1.210 38 Q HN 0.695 nan 8.270 nan 0.000 0.491 39 R N 3.236 123.701 120.500 -0.058 0.000 2.707 39 R HA 0.254 4.594 4.340 0.001 0.000 0.270 39 R C -2.282 174.009 176.300 -0.015 0.000 1.083 39 R CA -1.666 54.411 56.100 -0.039 0.000 1.182 39 R CB -0.132 30.152 30.300 -0.027 0.000 1.084 39 R HN 0.485 nan 8.270 nan 0.000 0.528 40 P HA -0.045 nan 4.420 nan 0.000 0.262 40 P C 0.469 177.769 177.300 -0.000 0.000 1.199 40 P CA 1.130 64.231 63.100 0.003 0.000 0.763 40 P CB 0.453 32.154 31.700 0.001 0.000 0.790 41 G N 1.995 110.798 108.800 0.005 0.000 2.205 41 G HA2 -0.249 3.711 3.960 0.001 0.000 0.261 41 G HA3 -0.249 3.711 3.960 0.001 0.000 0.261 41 G C 0.177 175.074 174.900 -0.006 0.000 0.980 41 G CA -0.098 45.002 45.100 0.000 0.000 0.632 41 G HN 0.566 nan 8.290 nan 0.000 0.533 42 Q N 0.012 119.807 119.800 -0.007 0.000 2.286 42 Q HA 0.677 5.018 4.340 0.001 0.000 0.250 42 Q C 0.461 176.452 176.000 -0.014 0.000 1.021 42 Q CA -0.150 55.646 55.803 -0.012 0.000 0.930 42 Q CB 1.444 30.174 28.738 -0.013 0.000 1.266 42 Q HN 0.597 nan 8.270 nan 0.000 0.491 43 S N -0.451 115.238 115.700 -0.018 0.000 2.687 43 S HA 0.544 5.014 4.470 0.001 0.000 0.283 43 S C -2.573 172.017 174.600 -0.017 0.000 1.170 43 S CA -1.500 56.684 58.200 -0.028 0.000 1.008 43 S CB 0.892 64.074 63.200 -0.030 0.000 1.026 43 S HN 0.221 nan 8.310 nan 0.000 0.541 44 P HA 0.216 nan 4.420 nan 0.000 0.265 44 P C -0.736 176.579 177.300 0.026 0.000 1.193 44 P CA 0.045 63.156 63.100 0.018 0.000 0.765 44 P CB 0.282 31.977 31.700 -0.007 0.000 0.823 45 K N 2.297 122.711 120.400 0.023 0.000 2.385 45 K HA 0.391 4.711 4.320 0.001 0.000 0.248 45 K C 0.139 176.755 176.600 0.027 0.000 0.955 45 K CA -1.085 55.210 56.287 0.014 0.000 0.816 45 K CB 2.193 34.680 32.500 -0.021 0.000 1.250 45 K HN 0.438 nan 8.250 nan 0.000 0.434 46 R N 1.771 122.291 120.500 0.032 0.000 2.734 46 R HA 0.170 4.510 4.340 0.001 0.000 0.266 46 R C 0.036 176.330 176.300 -0.010 0.000 1.044 46 R CA -0.039 56.089 56.100 0.047 0.000 1.128 46 R CB 0.305 30.623 30.300 0.031 0.000 1.010 46 R HN 0.620 nan 8.270 nan 0.000 0.461 47 L N 0.396 121.645 121.223 0.043 0.000 2.511 47 L HA 0.376 4.716 4.340 0.001 0.000 0.173 47 L C -0.108 176.839 176.870 0.128 0.000 1.160 47 L CA -0.360 54.463 54.840 -0.029 0.000 0.964 47 L CB 0.440 42.444 42.059 -0.093 0.000 1.892 47 L HN 0.535 nan 8.230 nan 0.000 0.497 48 I N 0.385 121.111 120.570 0.259 0.000 2.608 48 I HA 0.368 4.538 4.170 0.001 0.000 0.295 48 I C -1.129 175.206 176.117 0.363 0.000 1.049 48 I CA -0.601 60.897 61.300 0.331 0.000 1.063 48 I CB 1.708 39.951 38.000 0.404 0.000 1.248 48 I HN 0.077 nan 8.210 nan 0.000 0.424 49 Y N 3.573 123.931 120.300 0.097 0.000 2.605 49 Y HA 0.711 5.261 4.550 0.001 0.000 0.343 49 Y C 0.291 176.195 175.900 0.006 0.000 1.036 49 Y CA -1.882 56.238 58.100 0.032 0.000 1.065 49 Y CB 1.170 39.636 38.460 0.010 0.000 1.288 49 Y HN 0.451 nan 8.280 nan 0.000 0.481 50 L N 2.248 123.379 121.223 -0.153 0.000 3.843 50 L HA -0.329 4.012 4.340 0.001 0.000 0.411 50 L C 1.335 178.077 176.870 -0.213 0.000 1.205 50 L CA 1.107 55.754 54.840 -0.320 0.000 0.945 50 L CB -1.580 40.143 42.059 -0.560 0.000 1.929 50 L HN 1.489 nan 8.230 nan 0.000 0.934 51 G N -0.734 108.002 108.800 -0.106 0.000 2.746 51 G HA2 -0.476 3.484 3.960 0.001 0.000 0.236 51 G HA3 -0.476 3.484 3.960 0.001 0.000 0.236 51 G C 0.635 175.634 174.900 0.165 0.000 1.172 51 G CA 1.383 46.501 45.100 0.029 0.000 0.736 51 G HN 0.968 nan 8.290 nan 0.000 0.519 52 T N -2.881 111.696 114.554 0.039 0.000 3.332 52 T HA 0.543 4.893 4.350 0.001 0.000 0.304 52 T C 0.158 174.843 174.700 -0.024 0.000 0.971 52 T CA 0.083 62.217 62.100 0.056 0.000 0.954 52 T CB 0.719 69.615 68.868 0.046 0.000 1.175 52 T HN 0.326 nan 8.240 nan 0.000 0.519 53 K N 1.795 122.115 120.400 -0.133 0.000 2.235 53 K HA 0.442 4.762 4.320 0.001 0.000 0.266 53 K C -0.672 175.974 176.600 0.077 0.000 0.980 53 K CA -0.943 55.231 56.287 -0.188 0.000 0.849 53 K CB 2.448 34.512 32.500 -0.726 0.000 1.098 53 K HN 0.189 nan 8.250 nan 0.000 0.445 54 L N 3.602 124.916 121.223 0.151 0.000 2.534 54 L HA 0.005 4.345 4.340 0.001 0.000 0.271 54 L C 0.411 177.474 176.870 0.321 0.000 1.178 54 L CA 0.671 55.639 54.840 0.212 0.000 0.907 54 L CB -0.104 42.048 42.059 0.155 0.000 1.164 54 L HN 0.484 nan 8.230 nan 0.000 0.482 55 D N 2.215 122.785 120.400 0.283 0.000 2.377 55 D HA -0.007 4.634 4.640 0.001 0.000 0.245 55 D C -0.297 176.026 176.300 0.038 0.000 1.196 55 D CA -0.071 54.013 54.000 0.140 0.000 0.962 55 D CB 1.375 42.215 40.800 0.065 0.000 1.127 55 D HN 0.603 nan 8.370 nan 0.000 0.471 56 S N -0.067 115.593 115.700 -0.067 0.000 2.737 56 S HA 0.185 4.655 4.470 0.001 0.000 0.315 56 S C 1.161 175.757 174.600 -0.006 0.000 1.236 56 S CA 0.825 59.000 58.200 -0.043 0.000 1.093 56 S CB -0.576 62.574 63.200 -0.085 0.000 0.832 56 S HN 0.666 nan 8.310 nan 0.000 0.507 57 G N 3.230 112.040 108.800 0.016 0.000 2.187 57 G HA2 -0.229 3.731 3.960 0.001 0.000 0.261 57 G HA3 -0.229 3.731 3.960 0.001 0.000 0.261 57 G C 0.124 175.050 174.900 0.043 0.000 1.000 57 G CA 0.294 45.410 45.100 0.026 0.000 0.718 57 G HN 1.054 nan 8.290 nan 0.000 0.519 58 V N 1.055 121.004 119.914 0.057 0.000 2.546 58 V HA 0.411 4.532 4.120 0.001 0.000 0.284 58 V C -1.328 174.860 176.094 0.157 0.000 1.050 58 V CA -1.592 60.757 62.300 0.082 0.000 0.981 58 V CB 1.414 33.267 31.823 0.051 0.000 0.990 58 V HN 0.123 nan 8.190 nan 0.000 0.474 59 P HA 0.081 nan 4.420 nan 0.000 0.264 59 P C 0.148 177.599 177.300 0.251 0.000 1.193 59 P CA -0.128 63.110 63.100 0.230 0.000 0.763 59 P CB 0.338 32.194 31.700 0.260 0.000 0.810 60 D N 2.553 123.034 120.400 0.135 0.000 2.354 60 D HA -0.198 4.443 4.640 0.001 0.000 0.216 60 D C 1.139 177.472 176.300 0.054 0.000 0.970 60 D CA 0.993 55.054 54.000 0.101 0.000 0.905 60 D CB -0.453 40.381 40.800 0.056 0.000 0.903 60 D HN 0.348 nan 8.370 nan 0.000 0.508 61 R N -0.664 119.830 120.500 -0.011 0.000 2.193 61 R HA 0.002 4.342 4.340 0.001 0.000 0.229 61 R C -0.026 176.095 176.300 -0.298 0.000 1.110 61 R CA 0.399 56.382 56.100 -0.195 0.000 0.988 61 R CB -0.314 29.789 30.300 -0.327 0.000 0.871 61 R HN 0.234 nan 8.270 nan 0.000 0.458 62 F N 0.186 120.138 119.950 0.002 0.000 2.404 62 F HA 0.258 4.786 4.527 0.001 0.000 0.339 62 F C 0.350 176.136 175.800 -0.024 0.000 1.105 62 F CA -0.113 57.878 58.000 -0.014 0.000 1.087 62 F CB 1.859 40.879 39.000 0.033 0.000 1.143 62 F HN -0.295 nan 8.300 nan 0.000 0.491 63 T N 1.831 116.443 114.554 0.098 0.000 3.071 63 T HA 0.555 4.906 4.350 0.001 0.000 0.311 63 T C -0.149 174.538 174.700 -0.021 0.000 1.042 63 T CA -0.932 61.192 62.100 0.040 0.000 1.028 63 T CB 1.521 70.389 68.868 0.001 0.000 1.068 63 T HN 0.837 nan 8.240 nan 0.000 0.451 64 G N 1.544 110.359 108.800 0.024 0.000 2.410 64 G HA2 0.753 4.713 3.960 0.001 0.000 0.330 64 G HA3 0.753 4.713 3.960 0.001 0.000 0.330 64 G C -0.508 174.456 174.900 0.106 0.000 1.142 64 G CA -0.564 44.561 45.100 0.042 0.000 0.902 64 G HN 0.977 nan 8.290 nan 0.000 0.491 65 S N -0.950 114.850 115.700 0.167 0.000 2.672 65 S HA 0.921 5.391 4.470 0.001 0.000 0.271 65 S C -0.073 174.631 174.600 0.173 0.000 1.171 65 S CA 0.067 58.349 58.200 0.135 0.000 0.817 65 S CB 1.425 64.656 63.200 0.051 0.000 1.150 65 S HN 2.634 nan 8.310 nan 0.000 0.478 66 G N -0.034 108.795 108.800 0.048 0.000 2.612 66 G HA2 0.442 4.402 3.960 0.001 0.000 0.686 66 G HA3 0.442 4.402 3.960 0.001 0.000 0.686 66 G C -0.457 174.312 174.900 -0.218 0.000 1.274 66 G CA 0.131 45.158 45.100 -0.122 0.000 0.849 66 G HN 2.377 nan 8.290 nan 0.000 0.595 67 S N -1.283 114.146 115.700 -0.452 0.000 2.643 67 S HA 0.991 5.461 4.470 0.001 0.000 0.270 67 S C 1.204 175.557 174.600 -0.413 0.000 1.166 67 S CA 0.658 58.661 58.200 -0.330 0.000 0.815 67 S CB 1.281 64.423 63.200 -0.097 0.000 1.139 67 S HN 3.066 nan 8.310 nan 0.000 0.472 68 G N 1.277 109.998 108.800 -0.132 0.000 3.274 68 G HA2 -0.342 3.619 3.960 0.001 0.000 0.313 68 G HA3 -0.342 3.619 3.960 0.001 0.000 0.313 68 G C 0.846 175.750 174.900 0.006 0.000 1.295 68 G CA 1.701 46.771 45.100 -0.050 0.000 1.004 68 G HN 2.264 nan 8.290 nan 0.000 0.614 69 T N -2.384 112.107 114.554 -0.104 0.000 3.041 69 T HA 0.461 4.812 4.350 0.001 0.000 0.276 69 T C -0.140 174.531 174.700 -0.049 0.000 0.948 69 T CA 1.038 63.174 62.100 0.061 0.000 0.885 69 T CB 0.800 69.715 68.868 0.078 0.000 1.175 69 T HN 0.413 nan 8.240 nan 0.000 0.529 70 D N 1.197 121.379 120.400 -0.364 0.000 2.349 70 D HA 0.616 5.257 4.640 0.001 0.000 0.232 70 D C -1.280 174.689 176.300 -0.552 0.000 1.071 70 D CA -0.201 53.645 54.000 -0.257 0.000 0.832 70 D CB 0.844 41.559 40.800 -0.143 0.000 1.086 70 D HN 0.253 nan 8.370 nan 0.000 0.504 71 F N 0.628 120.681 119.950 0.173 0.000 2.551 71 F HA 0.552 5.079 4.527 0.001 0.000 0.316 71 F C 0.496 176.544 175.800 0.413 0.000 1.089 71 F CA -0.707 57.462 58.000 0.281 0.000 0.915 71 F CB 2.288 41.461 39.000 0.289 0.000 1.186 71 F HN -0.032 nan 8.300 nan 0.000 0.456 72 T N 3.593 118.430 114.554 0.472 0.000 2.861 72 T HA 0.587 4.938 4.350 0.001 0.000 0.287 72 T C -1.579 173.058 174.700 -0.106 0.000 1.003 72 T CA -0.503 61.724 62.100 0.211 0.000 0.977 72 T CB 1.786 70.695 68.868 0.068 0.000 0.996 72 T HN 0.407 nan 8.240 nan 0.000 0.448 73 L N 3.163 124.044 121.223 -0.569 0.000 2.329 73 L HA 0.706 5.047 4.340 0.001 0.000 0.279 73 L C -0.791 175.820 176.870 -0.432 0.000 1.014 73 L CA -0.209 54.110 54.840 -0.869 0.000 0.814 73 L CB 1.059 42.129 42.059 -1.648 0.000 1.257 73 L HN 0.512 nan 8.230 nan 0.000 0.424 74 K N 5.358 125.592 120.400 -0.277 0.000 2.435 74 K HA 0.654 4.974 4.320 0.001 0.000 0.251 74 K C -1.473 175.014 176.600 -0.189 0.000 0.954 74 K CA -0.646 55.522 56.287 -0.199 0.000 0.820 74 K CB 2.466 34.885 32.500 -0.135 0.000 1.292 74 K HN 0.509 nan 8.250 nan 0.000 0.436 75 I N 2.010 122.443 120.570 -0.227 0.000 2.439 75 I HA 0.046 4.217 4.170 0.001 0.000 0.285 75 I C 1.272 177.246 176.117 -0.239 0.000 1.021 75 I CA -0.373 60.730 61.300 -0.329 0.000 1.091 75 I CB 1.978 39.759 38.000 -0.365 0.000 1.242 75 I HN 0.782 nan 8.210 nan 0.000 0.439 76 S N 6.086 121.651 115.700 -0.225 0.000 2.353 76 S HA -0.140 4.331 4.470 0.001 0.000 0.222 76 S C 0.809 175.325 174.600 -0.139 0.000 1.035 76 S CA 0.826 58.936 58.200 -0.150 0.000 1.025 76 S CB -0.173 62.953 63.200 -0.124 0.000 0.902 76 S HN 0.783 nan 8.310 nan 0.000 0.440 77 R N 0.363 120.764 120.500 -0.163 0.000 2.569 77 R HA 0.595 4.936 4.340 0.001 0.000 0.293 77 R C -1.547 174.671 176.300 -0.137 0.000 1.186 77 R CA -0.720 55.305 56.100 -0.125 0.000 0.956 77 R CB 0.818 31.064 30.300 -0.089 0.000 1.196 77 R HN 0.056 nan 8.270 nan 0.000 0.444 78 V N 2.598 122.439 119.914 -0.122 0.000 2.814 78 V HA -0.058 4.063 4.120 0.001 0.000 0.307 78 V C 0.627 176.686 176.094 -0.060 0.000 1.089 78 V CA 0.686 62.929 62.300 -0.095 0.000 1.212 78 V CB 0.335 32.122 31.823 -0.060 0.000 0.912 78 V HN 0.751 nan 8.190 nan 0.000 0.497 79 E N 1.933 122.113 120.200 -0.034 0.000 2.320 79 E HA 0.610 4.960 4.350 0.001 0.000 0.264 79 E C 0.930 177.536 176.600 0.010 0.000 0.923 79 E CA -0.345 56.047 56.400 -0.013 0.000 0.796 79 E CB 1.902 31.599 29.700 -0.005 0.000 1.262 79 E HN 0.615 nan 8.360 nan 0.000 0.428 80 A N 1.430 124.250 122.820 0.001 0.000 1.917 80 A HA -0.244 4.077 4.320 0.001 0.000 0.219 80 A C 1.476 179.072 177.584 0.020 0.000 1.182 80 A CA 1.859 53.895 52.037 -0.001 0.000 0.633 80 A CB -0.529 18.461 19.000 -0.017 0.000 0.819 80 A HN 0.604 nan 8.150 nan 0.000 0.448 81 E N 0.568 120.789 120.200 0.035 0.000 2.512 81 E HA -0.007 4.344 4.350 0.001 0.000 0.195 81 E C 0.440 177.100 176.600 0.099 0.000 1.083 81 E CA 0.568 56.999 56.400 0.051 0.000 0.873 81 E CB -0.042 29.688 29.700 0.050 0.000 0.897 81 E HN 0.541 nan 8.360 nan 0.000 0.514 82 D N 0.171 120.651 120.400 0.133 0.000 2.349 82 D HA 0.021 4.662 4.640 0.001 0.000 0.215 82 D C 0.395 176.841 176.300 0.244 0.000 1.016 82 D CA 0.038 54.187 54.000 0.248 0.000 0.870 82 D CB -0.013 40.942 40.800 0.259 0.000 0.917 82 D HN 0.225 nan 8.370 nan 0.000 0.524 83 L N -0.729 120.577 121.223 0.137 0.000 2.439 83 L HA 0.594 4.935 4.340 0.001 0.000 0.269 83 L C 0.693 177.603 176.870 0.068 0.000 1.179 83 L CA 0.159 55.072 54.840 0.121 0.000 0.828 83 L CB 0.765 42.861 42.059 0.061 0.000 1.106 83 L HN 0.038 nan 8.230 nan 0.000 0.467 84 G N 1.113 109.956 108.800 0.072 0.000 2.340 84 G HA2 0.295 4.255 3.960 0.001 0.000 0.282 84 G HA3 0.295 4.255 3.960 0.001 0.000 0.282 84 G C -1.611 173.280 174.900 -0.014 0.000 1.312 84 G CA -0.471 44.623 45.100 -0.009 0.000 0.942 84 G HN 0.740 nan 8.290 nan 0.000 0.495 85 V N 0.778 120.627 119.914 -0.107 0.000 2.398 85 V HA 0.576 4.696 4.120 0.001 0.000 0.286 85 V C -0.711 175.186 176.094 -0.327 0.000 1.026 85 V CA -0.657 61.536 62.300 -0.178 0.000 0.868 85 V CB 0.942 32.591 31.823 -0.290 0.000 0.982 85 V HN 0.564 nan 8.190 nan 0.000 0.443 86 Y N 4.093 124.286 120.300 -0.179 0.000 2.308 86 Y HA 0.623 5.173 4.550 0.001 0.000 0.329 86 Y C -0.286 175.554 175.900 -0.100 0.000 1.111 86 Y CA -0.348 57.752 58.100 0.001 0.000 1.179 86 Y CB 1.074 39.640 38.460 0.176 0.000 1.201 86 Y HN 0.526 nan 8.280 nan 0.000 0.483 87 Y N 0.930 121.456 120.300 0.377 0.000 2.536 87 Y HA 0.575 5.125 4.550 0.001 0.000 0.347 87 Y C -0.232 175.791 175.900 0.205 0.000 1.000 87 Y CA -1.548 56.715 58.100 0.273 0.000 1.051 87 Y CB 1.593 40.180 38.460 0.212 0.000 1.259 87 Y HN 0.730 nan 8.280 nan 0.000 0.468 88 c N -0.011 118.674 118.600 0.142 0.000 2.493 88 c HA 0.799 5.369 4.570 0.001 0.000 0.326 88 c C -1.332 172.760 174.090 0.002 0.000 1.200 88 c CA -0.852 55.294 56.329 -0.306 0.000 1.739 88 c CB 1.006 42.961 42.510 -0.925 0.000 2.300 88 c HN 0.891 nan 8.230 nan 0.000 0.500 89 W N 4.235 125.325 121.300 -0.349 0.000 2.900 89 W HA 0.582 5.242 4.660 0.001 0.000 0.336 89 W C -1.238 175.038 176.519 -0.406 0.000 1.064 89 W CA -0.786 56.270 57.345 -0.482 0.000 1.237 89 W CB 1.556 30.630 29.460 -0.644 0.000 1.391 89 W HN 0.957 nan 8.180 nan 0.000 0.468 90 Q N 3.260 122.985 119.800 -0.126 0.000 2.293 90 Q HA 0.739 5.079 4.340 0.001 0.000 0.261 90 Q C 0.071 175.907 176.000 -0.273 0.000 0.960 90 Q CA -0.515 55.152 55.803 -0.226 0.000 0.882 90 Q CB 2.003 30.685 28.738 -0.093 0.000 1.275 90 Q HN 0.627 nan 8.270 nan 0.000 0.445 91 G N 1.350 109.929 108.800 -0.368 0.000 3.993 91 G HA2 0.166 4.126 3.960 0.001 0.000 0.294 91 G HA3 0.166 4.126 3.960 0.001 0.000 0.294 91 G C 0.087 174.799 174.900 -0.314 0.000 1.043 91 G CA -0.126 44.621 45.100 -0.588 0.000 0.839 91 G HN 0.651 nan 8.290 nan 0.000 0.516 92 T N -0.104 114.422 114.554 -0.047 0.000 3.033 92 T HA 0.129 4.479 4.350 0.001 0.000 0.248 92 T C 0.358 174.951 174.700 -0.178 0.000 1.040 92 T CA 0.559 62.595 62.100 -0.107 0.000 1.133 92 T CB 0.111 68.806 68.868 -0.289 0.000 0.895 92 T HN 0.260 nan 8.240 nan 0.000 0.465 93 H N 0.261 119.488 119.070 0.261 0.000 2.587 93 H HA 0.345 4.901 4.556 0.001 0.000 0.325 93 H C -1.146 174.206 175.328 0.040 0.000 1.012 93 H CA -1.526 54.629 56.048 0.179 0.000 1.213 93 H CB 0.667 30.483 29.762 0.089 0.000 1.431 93 H HN 0.158 nan 8.280 nan 0.000 0.492 94 F N 6.565 126.453 119.950 -0.105 0.000 2.456 94 F HA 0.261 4.788 4.527 0.001 0.000 0.358 94 F C -1.847 173.795 175.800 -0.263 0.000 1.095 94 F CA -1.575 56.104 58.000 -0.536 0.000 1.216 94 F CB 0.748 39.537 39.000 -0.350 0.000 1.125 94 F HN 0.323 nan 8.300 nan 0.000 0.549 95 P HA 0.141 nan 4.420 nan 0.000 0.284 95 P C -1.578 175.354 177.300 -0.613 0.000 1.253 95 P CA -0.238 62.132 63.100 -1.216 0.000 0.800 95 P CB 0.521 31.648 31.700 -0.956 0.000 0.961 96 Y N 0.789 121.076 120.300 -0.021 0.000 2.526 96 Y HA 0.314 4.864 4.550 0.001 0.000 0.330 96 Y C 1.572 177.546 175.900 0.123 0.000 1.156 96 Y CA 0.030 58.180 58.100 0.083 0.000 1.419 96 Y CB -0.147 38.398 38.460 0.142 0.000 1.250 96 Y HN 0.333 nan 8.280 nan 0.000 0.540 97 T N 0.148 114.830 114.554 0.214 0.000 2.907 97 T HA 0.763 5.113 4.350 0.001 0.000 0.292 97 T C -0.862 173.872 174.700 0.056 0.000 1.043 97 T CA -0.972 61.208 62.100 0.132 0.000 1.003 97 T CB 1.300 70.223 68.868 0.092 0.000 1.084 97 T HN 0.217 nan 8.240 nan 0.000 0.483 98 F N 0.324 120.267 119.950 -0.012 0.000 2.450 98 F HA 0.714 5.242 4.527 0.001 0.000 0.328 98 F C 1.339 177.157 175.800 0.029 0.000 1.068 98 F CA -0.479 57.496 58.000 -0.042 0.000 1.007 98 F CB 1.021 39.866 39.000 -0.258 0.000 1.251 98 F HN 0.989 nan 8.300 nan 0.000 0.492 99 G N -0.281 108.691 108.800 0.286 0.000 2.588 99 G HA2 0.393 4.354 3.960 0.001 0.000 0.281 99 G HA3 0.393 4.354 3.960 0.001 0.000 0.281 99 G C 0.924 175.986 174.900 0.270 0.000 1.236 99 G CA -0.299 44.929 45.100 0.213 0.000 0.969 99 G HN 0.907 nan 8.290 nan 0.000 0.504 100 G N -1.576 107.344 108.800 0.199 0.000 2.744 100 G HA2 0.471 4.431 3.960 0.001 0.000 0.211 100 G HA3 0.471 4.431 3.960 0.001 0.000 0.211 100 G C 0.986 176.001 174.900 0.191 0.000 1.143 100 G CA 0.964 46.174 45.100 0.184 0.000 0.788 100 G HN 1.954 nan 8.290 nan 0.000 0.534 101 G N -1.656 107.238 108.800 0.157 0.000 2.705 101 G HA2 0.128 4.089 3.960 0.001 0.000 0.686 101 G HA3 0.128 4.089 3.960 0.001 0.000 0.686 101 G C -0.564 174.309 174.900 -0.045 0.000 1.285 101 G CA -0.332 44.674 45.100 -0.157 0.000 0.800 101 G HN 0.656 nan 8.290 nan 0.000 0.611 102 T N 1.573 116.108 114.554 -0.032 0.000 2.879 102 T HA 0.526 4.876 4.350 0.001 0.000 0.290 102 T C 0.046 174.796 174.700 0.083 0.000 0.993 102 T CA -0.624 61.514 62.100 0.063 0.000 0.975 102 T CB 1.706 70.650 68.868 0.128 0.000 0.981 102 T HN 0.718 nan 8.240 nan 0.000 0.439 103 K N 3.282 123.720 120.400 0.062 0.000 2.248 103 K HA 0.500 4.821 4.320 0.001 0.000 0.281 103 K C -0.822 175.847 176.600 0.115 0.000 1.054 103 K CA -0.818 55.520 56.287 0.086 0.000 0.903 103 K CB 0.506 33.038 32.500 0.053 0.000 1.077 103 K HN 0.322 nan 8.250 nan 0.000 0.474 104 L N 4.707 126.035 121.223 0.176 0.000 2.265 104 L HA 0.329 4.670 4.340 0.001 0.000 0.289 104 L C -0.854 176.097 176.870 0.135 0.000 1.033 104 L CA 0.202 55.132 54.840 0.149 0.000 0.814 104 L CB 1.020 43.204 42.059 0.208 0.000 1.203 104 L HN 0.658 nan 8.230 nan 0.000 0.423 105 E N 5.245 125.515 120.200 0.116 0.000 2.212 105 E HA 0.428 4.779 4.350 0.001 0.000 0.270 105 E C -0.856 175.816 176.600 0.119 0.000 0.956 105 E CA -1.012 55.472 56.400 0.140 0.000 0.825 105 E CB 2.221 32.031 29.700 0.183 0.000 1.167 105 E HN 0.430 nan 8.360 nan 0.000 0.400 106 I N 2.195 122.834 120.570 0.116 0.000 2.353 106 I HA 0.191 4.362 4.170 0.001 0.000 0.293 106 I C 0.113 176.260 176.117 0.049 0.000 0.992 106 I CA -0.772 60.560 61.300 0.052 0.000 1.268 106 I CB 0.979 38.974 38.000 -0.009 0.000 1.387 106 I HN 0.319 nan 8.210 nan 0.000 0.478 107 K N 7.546 127.941 120.400 -0.009 0.000 2.211 107 K HA 0.529 4.850 4.320 0.001 0.000 0.275 107 K C -0.471 175.982 176.600 -0.245 0.000 1.024 107 K CA -0.379 55.870 56.287 -0.064 0.000 0.887 107 K CB 0.842 33.358 32.500 0.026 0.000 1.084 107 K HN 0.736 nan 8.250 nan 0.000 0.463 108 R N 2.073 122.228 120.500 -0.575 0.000 2.831 108 R HA 0.796 5.137 4.340 0.001 0.000 0.266 108 R C -0.938 175.143 176.300 -0.366 0.000 1.051 108 R CA -1.209 54.622 56.100 -0.448 0.000 0.943 108 R CB 0.589 30.614 30.300 -0.458 0.000 1.228 108 R HN 0.442 nan 8.270 nan 0.000 0.467 109 A N 0.997 123.723 122.820 -0.157 0.000 2.466 109 A HA 0.146 4.466 4.320 0.001 0.000 0.238 109 A C -0.419 177.220 177.584 0.092 0.000 1.074 109 A CA -0.100 51.929 52.037 -0.014 0.000 0.774 109 A CB -0.154 18.849 19.000 0.005 0.000 1.015 109 A HN 0.686 nan 8.150 nan 0.000 0.498 110 D N 0.111 120.632 120.400 0.202 0.000 2.419 110 D HA 0.423 5.064 4.640 0.001 0.000 0.236 110 D C 0.097 176.553 176.300 0.260 0.000 1.165 110 D CA 1.538 55.735 54.000 0.329 0.000 0.882 110 D CB 0.870 41.830 40.800 0.267 0.000 1.201 110 D HN 0.779 nan 8.370 nan 0.000 0.443 111 A N 0.611 123.622 122.820 0.318 0.000 2.456 111 A HA 0.611 4.931 4.320 0.001 0.000 0.288 111 A C -0.397 177.266 177.584 0.133 0.000 1.042 111 A CA -0.638 51.522 52.037 0.205 0.000 0.738 111 A CB 1.268 20.387 19.000 0.198 0.000 1.266 111 A HN 0.546 nan 8.150 nan 0.000 0.407 112 A N 3.904 126.758 122.820 0.057 0.000 2.386 112 A HA 0.727 5.047 4.320 0.001 0.000 0.248 112 A C -2.205 175.353 177.584 -0.043 0.000 1.082 112 A CA -1.095 50.904 52.037 -0.064 0.000 0.789 112 A CB -0.275 18.723 19.000 -0.004 0.000 1.025 112 A HN 0.598 nan 8.150 nan 0.000 0.490 113 P HA 0.238 nan 4.420 nan 0.000 0.282 113 P C -0.642 176.674 177.300 0.026 0.000 1.249 113 P CA -0.100 63.000 63.100 0.001 0.000 0.806 113 P CB 0.992 32.581 31.700 -0.186 0.000 0.984 114 T N 2.279 116.886 114.554 0.088 0.000 2.762 114 T HA 0.267 4.618 4.350 0.001 0.000 0.303 114 T C 0.251 175.010 174.700 0.098 0.000 0.977 114 T CA -0.209 61.936 62.100 0.075 0.000 0.961 114 T CB -0.059 68.858 68.868 0.083 0.000 0.944 114 T HN 0.088 nan 8.240 nan 0.000 0.481 115 V N 3.690 123.640 119.914 0.060 0.000 2.539 115 V HA 0.617 4.738 4.120 0.001 0.000 0.292 115 V C 0.217 176.357 176.094 0.077 0.000 1.045 115 V CA -0.566 61.774 62.300 0.066 0.000 0.945 115 V CB 1.691 33.510 31.823 -0.008 0.000 0.993 115 V HN 0.892 nan 8.190 nan 0.000 0.464 116 S N 4.226 120.009 115.700 0.139 0.000 2.540 116 S HA 0.690 5.160 4.470 0.001 0.000 0.275 116 S C -0.750 173.872 174.600 0.037 0.000 1.123 116 S CA -0.439 57.805 58.200 0.073 0.000 0.907 116 S CB 2.056 65.416 63.200 0.266 0.000 1.081 116 S HN 0.675 nan 8.310 nan 0.000 0.476 117 I N 2.165 122.588 120.570 -0.246 0.000 2.646 117 I HA 0.713 4.884 4.170 0.001 0.000 0.299 117 I C -1.954 173.842 176.117 -0.535 0.000 1.036 117 I CA -1.090 60.128 61.300 -0.136 0.000 1.074 117 I CB 1.159 39.172 38.000 0.021 0.000 1.258 117 I HN 0.589 nan 8.210 nan 0.000 0.430 118 F N 6.173 126.044 119.950 -0.133 0.000 2.557 118 F HA 0.543 5.070 4.527 0.001 0.000 0.316 118 F C -2.408 173.185 175.800 -0.345 0.000 1.141 118 F CA -2.188 55.669 58.000 -0.239 0.000 0.922 118 F CB 1.362 40.267 39.000 -0.158 0.000 1.194 118 F HN 0.216 nan 8.300 nan 0.000 0.443 119 P HA 0.301 nan 4.420 nan 0.000 0.274 119 P C -2.548 174.626 177.300 -0.210 0.000 1.256 119 P CA -1.236 61.595 63.100 -0.449 0.000 0.795 119 P CB 0.222 31.573 31.700 -0.581 0.000 1.038 120 P HA 0.052 nan 4.420 nan 0.000 0.271 120 P C -0.280 176.938 177.300 -0.136 0.000 1.233 120 P CA 0.019 62.965 63.100 -0.257 0.000 0.789 120 P CB 0.182 31.613 31.700 -0.450 0.000 0.951 121 S N -0.609 115.029 115.700 -0.103 0.000 2.616 121 S HA 0.219 4.689 4.470 0.001 0.000 0.277 121 S C 1.143 175.720 174.600 -0.038 0.000 1.234 121 S CA -0.354 57.813 58.200 -0.054 0.000 1.028 121 S CB 0.814 63.986 63.200 -0.046 0.000 0.988 121 S HN 0.298 nan 8.310 nan 0.000 0.522 122 S N 1.892 117.584 115.700 -0.012 0.000 2.374 122 S HA -0.174 4.297 4.470 0.001 0.000 0.227 122 S C 1.663 176.259 174.600 -0.007 0.000 1.037 122 S CA 1.960 60.161 58.200 0.002 0.000 1.024 122 S CB -0.663 62.542 63.200 0.009 0.000 0.861 122 S HN 0.872 nan 8.310 nan 0.000 0.456 123 E N 1.402 121.594 120.200 -0.014 0.000 2.058 123 E HA -0.207 4.144 4.350 0.001 0.000 0.194 123 E C 2.199 178.784 176.600 -0.025 0.000 0.997 123 E CA 1.300 57.690 56.400 -0.016 0.000 0.801 123 E CB -0.317 29.372 29.700 -0.018 0.000 0.746 123 E HN 0.630 nan 8.360 nan 0.000 0.450 124 Q N 0.461 120.237 119.800 -0.040 0.000 2.124 124 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 124 Q C 2.118 178.089 176.000 -0.048 0.000 0.977 124 Q CA 1.035 56.806 55.803 -0.053 0.000 0.850 124 Q CB -0.092 28.597 28.738 -0.082 0.000 0.901 124 Q HN 0.307 nan 8.270 nan 0.000 0.429 125 L N 0.556 121.753 121.223 -0.042 0.000 1.970 125 L HA -0.211 4.130 4.340 0.001 0.000 0.212 125 L C 2.822 179.691 176.870 -0.001 0.000 1.071 125 L CA 1.964 56.794 54.840 -0.018 0.000 0.751 125 L CB -1.103 40.964 42.059 0.013 0.000 0.889 125 L HN 0.469 nan 8.230 nan 0.000 0.432 126 T N -4.272 110.283 114.554 0.001 0.000 2.918 126 T HA -0.201 4.149 4.350 0.001 0.000 0.271 126 T C 1.816 176.515 174.700 -0.002 0.000 1.104 126 T CA 1.465 63.567 62.100 0.004 0.000 1.114 126 T CB -0.328 68.541 68.868 0.003 0.000 0.855 126 T HN 0.254 nan 8.240 nan 0.000 0.518 127 S N -0.105 115.589 115.700 -0.010 0.000 2.558 127 S HA 0.395 4.865 4.470 0.001 0.000 0.217 127 S C 1.665 176.258 174.600 -0.012 0.000 0.975 127 S CA 0.681 58.873 58.200 -0.013 0.000 0.912 127 S CB -0.827 62.361 63.200 -0.020 0.000 0.776 127 S HN 1.219 nan 8.310 nan 0.000 0.526 128 G N -0.334 108.461 108.800 -0.008 0.000 2.144 128 G HA2 -0.076 3.885 3.960 0.001 0.000 0.218 128 G HA3 -0.076 3.885 3.960 0.001 0.000 0.218 128 G C 0.245 175.137 174.900 -0.013 0.000 0.988 128 G CA -0.144 44.954 45.100 -0.004 0.000 0.659 128 G HN 0.972 nan 8.290 nan 0.000 0.522 129 G N -1.097 107.684 108.800 -0.031 0.000 2.600 129 G HA2 0.963 4.923 3.960 0.001 0.000 0.303 129 G HA3 0.963 4.923 3.960 0.001 0.000 0.303 129 G C -0.518 174.323 174.900 -0.098 0.000 1.253 129 G CA -0.145 44.921 45.100 -0.056 0.000 0.974 129 G HN 1.713 nan 8.290 nan 0.000 0.483 130 A N 0.166 122.898 122.820 -0.147 0.000 2.497 130 A HA 0.717 5.038 4.320 0.001 0.000 0.280 130 A C -0.593 176.806 177.584 -0.309 0.000 1.065 130 A CA -0.421 51.443 52.037 -0.289 0.000 0.781 130 A CB 1.306 20.107 19.000 -0.332 0.000 1.289 130 A HN 0.830 nan 8.150 nan 0.000 0.415 131 S N 0.962 116.469 115.700 -0.322 0.000 2.561 131 S HA 0.578 5.048 4.470 0.001 0.000 0.303 131 S C -0.482 173.937 174.600 -0.302 0.000 1.110 131 S CA -0.479 57.549 58.200 -0.286 0.000 1.034 131 S CB 1.592 64.670 63.200 -0.203 0.000 1.010 131 S HN 0.760 nan 8.310 nan 0.000 0.482 132 V N 4.081 123.803 119.914 -0.321 0.000 2.328 132 V HA 0.405 4.525 4.120 0.001 0.000 0.278 132 V C -0.152 175.895 176.094 -0.078 0.000 1.021 132 V CA -0.662 61.527 62.300 -0.185 0.000 0.838 132 V CB 1.015 32.730 31.823 -0.179 0.000 0.999 132 V HN 0.654 nan 8.190 nan 0.000 0.447 133 V N 4.058 123.972 119.914 0.001 0.000 2.481 133 V HA 0.453 4.574 4.120 0.001 0.000 0.286 133 V C 0.037 176.155 176.094 0.039 0.000 1.042 133 V CA -0.395 61.861 62.300 -0.074 0.000 0.928 133 V CB 1.684 33.295 31.823 -0.355 0.000 0.986 133 V HN 0.989 nan 8.190 nan 0.000 0.462 134 c N 6.229 124.811 118.600 -0.029 0.000 2.482 134 c HA 0.770 5.341 4.570 0.001 0.000 0.317 134 c C -0.956 173.019 174.090 -0.193 0.000 1.197 134 c CA -0.654 55.655 56.329 -0.032 0.000 1.432 134 c CB 0.242 42.738 42.510 -0.023 0.000 2.062 134 c HN 0.683 nan 8.230 nan 0.000 0.471 135 F N 5.479 125.546 119.950 0.196 0.000 2.469 135 F HA 0.730 5.258 4.527 0.001 0.000 0.332 135 F C -0.182 175.681 175.800 0.105 0.000 1.103 135 F CA -1.043 57.038 58.000 0.134 0.000 0.979 135 F CB 1.558 40.649 39.000 0.151 0.000 1.137 135 F HN 0.271 nan 8.300 nan 0.000 0.463 136 L N 4.497 125.918 121.223 0.330 0.000 2.417 136 L HA 0.416 4.756 4.340 0.001 0.000 0.259 136 L C -0.656 176.460 176.870 0.410 0.000 1.023 136 L CA -0.442 54.542 54.840 0.241 0.000 0.901 136 L CB 0.424 42.526 42.059 0.071 0.000 1.227 136 L HN 0.412 nan 8.230 nan 0.000 0.454 137 N N 1.698 120.584 118.700 0.310 0.000 2.466 137 N HA 0.338 5.078 4.740 0.001 0.000 0.294 137 N C -0.184 175.474 175.510 0.247 0.000 1.129 137 N CA -0.799 52.402 53.050 0.252 0.000 0.931 137 N CB 0.972 39.525 38.487 0.110 0.000 1.193 137 N HN 0.408 nan 8.380 nan 0.000 0.500 138 N N -0.351 118.420 118.700 0.118 0.000 2.642 138 N HA -0.217 4.523 4.740 0.001 0.000 0.269 138 N C -1.325 174.280 175.510 0.158 0.000 1.073 138 N CA 0.610 53.698 53.050 0.063 0.000 0.748 138 N CB -1.520 37.001 38.487 0.057 0.000 0.894 138 N HN 0.477 nan 8.380 nan 0.000 0.548 139 F N -1.831 118.201 119.950 0.137 0.000 2.579 139 F HA 0.853 5.380 4.527 0.000 0.000 0.324 139 F C -0.447 175.543 175.800 0.317 0.000 1.058 139 F CA -1.506 56.555 58.000 0.102 0.000 0.944 139 F CB 1.394 40.327 39.000 -0.111 0.000 1.245 139 F HN 0.026 nan 8.300 nan 0.000 0.477 140 Y N 2.322 122.889 120.300 0.445 0.000 2.482 140 Y HA 0.533 5.083 4.550 0.001 0.000 0.334 140 Y C -3.002 173.197 175.900 0.498 0.000 1.091 140 Y CA -2.349 56.016 58.100 0.441 0.000 1.027 140 Y CB 2.574 41.196 38.460 0.271 0.000 1.306 140 Y HN 0.536 nan 8.280 nan 0.000 0.446 141 P HA 0.122 nan 4.420 nan 0.000 0.277 141 P C -0.152 176.991 177.300 -0.262 0.000 1.271 141 P CA -0.208 62.339 63.100 -0.923 0.000 0.795 141 P CB 1.222 32.482 31.700 -0.734 0.000 1.101 142 K N -0.179 119.837 120.400 -0.641 0.000 2.173 142 K HA -0.204 4.117 4.320 0.001 0.000 0.207 142 K C 0.343 176.902 176.600 -0.069 0.000 1.046 142 K CA 1.380 57.289 56.287 -0.630 0.000 0.929 142 K CB -0.923 30.923 32.500 -1.091 0.000 0.720 142 K HN 0.282 nan 8.250 nan 0.000 0.453 143 D N 1.054 121.368 120.400 -0.143 0.000 2.434 143 D HA 0.187 4.828 4.640 0.001 0.000 0.252 143 D C -0.747 175.541 176.300 -0.019 0.000 1.185 143 D CA 0.294 54.237 54.000 -0.096 0.000 0.886 143 D CB 0.361 41.064 40.800 -0.162 0.000 1.148 143 D HN 0.364 nan 8.370 nan 0.000 0.483 144 I N 2.680 123.268 120.570 0.030 0.000 2.785 144 I HA 0.271 4.442 4.170 0.001 0.000 0.293 144 I C -1.688 174.450 176.117 0.036 0.000 1.446 144 I CA -0.739 60.566 61.300 0.009 0.000 1.028 144 I CB 1.506 39.422 38.000 -0.140 0.000 1.349 144 I HN 0.377 nan 8.210 nan 0.000 0.438 145 N N 5.707 124.407 118.700 -0.001 0.000 2.399 145 N HA 0.523 5.263 4.740 0.001 0.000 0.280 145 N C -1.493 174.007 175.510 -0.017 0.000 1.008 145 N CA -0.535 52.526 53.050 0.019 0.000 0.894 145 N CB 2.944 41.434 38.487 0.006 0.000 1.273 145 N HN 0.219 nan 8.380 nan 0.000 0.486 146 V N 2.619 122.530 119.914 -0.004 0.000 2.483 146 V HA 0.446 4.567 4.120 0.001 0.000 0.295 146 V C -0.719 175.335 176.094 -0.067 0.000 1.035 146 V CA -0.345 61.906 62.300 -0.082 0.000 0.896 146 V CB 1.405 33.161 31.823 -0.111 0.000 0.986 146 V HN 0.592 nan 8.190 nan 0.000 0.447 147 K N 5.497 125.813 120.400 -0.140 0.000 2.378 147 K HA 0.438 4.759 4.320 0.001 0.000 0.252 147 K C -1.862 174.647 176.600 -0.151 0.000 0.931 147 K CA -0.672 55.577 56.287 -0.065 0.000 0.794 147 K CB 1.594 34.076 32.500 -0.030 0.000 1.181 147 K HN 0.711 nan 8.250 nan 0.000 0.425 148 W N 3.019 124.327 121.300 0.012 0.000 2.469 148 W HA 0.420 5.081 4.660 0.002 0.000 0.320 148 W C -0.295 176.222 176.519 -0.003 0.000 1.086 148 W CA -0.535 56.822 57.345 0.020 0.000 1.211 148 W CB 1.574 31.055 29.460 0.036 0.000 1.298 148 W HN 0.271 nan 8.180 nan 0.000 0.525 149 K N 4.060 124.607 120.400 0.245 0.000 2.507 149 K HA 0.475 4.795 4.320 0.001 0.000 0.252 149 K C -1.016 175.593 176.600 0.015 0.000 0.943 149 K CA -0.714 55.624 56.287 0.085 0.000 0.808 149 K CB 1.801 34.306 32.500 0.007 0.000 1.142 149 K HN 0.359 nan 8.250 nan 0.000 0.426 150 I N 3.418 123.926 120.570 -0.104 0.000 2.330 150 I HA 0.089 4.259 4.170 0.001 0.000 0.286 150 I C -0.355 175.546 176.117 -0.361 0.000 1.025 150 I CA -0.255 60.834 61.300 -0.353 0.000 1.197 150 I CB 0.924 38.686 38.000 -0.397 0.000 1.358 150 I HN 0.689 nan 8.210 nan 0.000 0.467 151 D N 5.630 125.819 120.400 -0.352 0.000 2.723 151 D HA -0.191 4.450 4.640 0.001 0.000 0.236 151 D C 1.136 177.352 176.300 -0.140 0.000 1.138 151 D CA 1.468 55.336 54.000 -0.220 0.000 0.676 151 D CB -0.733 39.973 40.800 -0.157 0.000 1.069 151 D HN 1.120 nan 8.370 nan 0.000 0.430 152 G N -0.871 107.856 108.800 -0.121 0.000 2.299 152 G HA2 -0.315 3.646 3.960 0.001 0.000 0.237 152 G HA3 -0.315 3.646 3.960 0.001 0.000 0.237 152 G C 0.387 175.250 174.900 -0.062 0.000 1.027 152 G CA 0.671 45.725 45.100 -0.077 0.000 0.619 152 G HN 0.866 nan 8.290 nan 0.000 0.513 153 S N 0.822 116.474 115.700 -0.080 0.000 2.537 153 S HA 0.491 4.962 4.470 0.001 0.000 0.275 153 S C 0.278 174.855 174.600 -0.037 0.000 1.272 153 S CA 0.202 58.367 58.200 -0.059 0.000 1.050 153 S CB 1.177 64.332 63.200 -0.075 0.000 0.961 153 S HN 0.497 nan 8.310 nan 0.000 0.496 154 E N 2.260 122.455 120.200 -0.007 0.000 2.384 154 E HA 0.159 4.510 4.350 0.001 0.000 0.266 154 E C -0.328 176.293 176.600 0.036 0.000 1.012 154 E CA -0.283 56.134 56.400 0.029 0.000 0.901 154 E CB 0.485 30.203 29.700 0.030 0.000 0.967 154 E HN 0.408 nan 8.360 nan 0.000 0.435 155 R N 2.894 123.445 120.500 0.084 0.000 2.476 155 R HA 0.165 4.506 4.340 0.001 0.000 0.305 155 R C -0.222 176.136 176.300 0.096 0.000 0.965 155 R CA -0.061 56.079 56.100 0.066 0.000 0.867 155 R CB 1.034 31.364 30.300 0.049 0.000 1.176 155 R HN 0.662 nan 8.270 nan 0.000 0.447 156 Q N 1.658 121.493 119.800 0.058 0.000 2.431 156 Q HA 0.236 4.576 4.340 0.001 0.000 0.244 156 Q C -0.398 175.621 176.000 0.031 0.000 0.880 156 Q CA 0.017 55.859 55.803 0.066 0.000 0.954 156 Q CB 0.558 29.332 28.738 0.061 0.000 1.105 156 Q HN 0.544 nan 8.270 nan 0.000 0.558 157 N N 0.390 119.096 118.700 0.010 0.000 2.520 157 N HA 0.318 5.058 4.740 0.001 0.000 0.273 157 N C 0.503 175.992 175.510 -0.035 0.000 1.155 157 N CA 0.974 54.021 53.050 -0.004 0.000 0.967 157 N CB 0.951 39.438 38.487 -0.001 0.000 1.092 157 N HN 0.291 nan 8.380 nan 0.000 0.457 158 G N -0.398 108.378 108.800 -0.040 0.000 2.143 158 G HA2 -0.243 3.718 3.960 0.001 0.000 0.249 158 G HA3 -0.243 3.718 3.960 0.001 0.000 0.249 158 G C -0.297 174.532 174.900 -0.119 0.000 0.981 158 G CA 0.012 45.069 45.100 -0.073 0.000 0.665 158 G HN 0.464 nan 8.290 nan 0.000 0.528 159 V N 1.260 121.119 119.914 -0.091 0.000 2.481 159 V HA 0.740 4.860 4.120 0.001 0.000 0.286 159 V C 0.514 176.586 176.094 -0.035 0.000 1.042 159 V CA -0.471 61.767 62.300 -0.103 0.000 0.928 159 V CB 1.684 33.496 31.823 -0.018 0.000 0.986 159 V HN 0.312 nan 8.190 nan 0.000 0.462 160 L N 5.090 126.285 121.223 -0.048 0.000 2.410 160 L HA 0.573 4.914 4.340 0.001 0.000 0.270 160 L C -0.444 176.384 176.870 -0.069 0.000 0.983 160 L CA -0.393 54.426 54.840 -0.035 0.000 0.822 160 L CB 2.051 44.082 42.059 -0.047 0.000 1.285 160 L HN 0.639 nan 8.230 nan 0.000 0.409 161 N N 0.928 119.549 118.700 -0.132 0.000 2.335 161 N HA 0.671 5.412 4.740 0.001 0.000 0.304 161 N C -1.227 173.904 175.510 -0.631 0.000 1.135 161 N CA -0.648 52.158 53.050 -0.408 0.000 0.817 161 N CB 2.290 40.459 38.487 -0.531 0.000 1.294 161 N HN 0.390 nan 8.380 nan 0.000 0.497 162 S N 0.799 116.012 115.700 -0.812 0.000 2.603 162 S HA 0.433 4.904 4.470 0.001 0.000 0.274 162 S C -1.884 172.454 174.600 -0.436 0.000 1.168 162 S CA -0.692 57.223 58.200 -0.475 0.000 0.963 162 S CB 0.626 63.755 63.200 -0.118 0.000 1.078 162 S HN 0.502 nan 8.310 nan 0.000 0.477 163 W N 2.836 124.211 121.300 0.126 0.000 2.627 163 W HA 0.430 5.091 4.660 0.000 0.000 0.339 163 W C 0.362 176.950 176.519 0.116 0.000 1.058 163 W CA -0.933 56.500 57.345 0.146 0.000 1.223 163 W CB 1.563 31.112 29.460 0.149 0.000 1.389 163 W HN 0.714 nan 8.180 nan 0.000 0.541 164 T N -1.307 113.441 114.554 0.324 0.000 2.922 164 T HA 0.203 4.553 4.350 0.001 0.000 0.285 164 T C 0.070 174.898 174.700 0.214 0.000 1.005 164 T CA -0.686 61.530 62.100 0.193 0.000 1.061 164 T CB 1.777 70.702 68.868 0.095 0.000 1.007 164 T HN 0.193 nan 8.240 nan 0.000 0.502 165 D N 1.044 121.524 120.400 0.134 0.000 2.363 165 D HA 0.048 4.688 4.640 0.001 0.000 0.240 165 D C 0.498 176.773 176.300 -0.042 0.000 1.236 165 D CA -0.091 53.976 54.000 0.112 0.000 0.927 165 D CB 0.478 41.314 40.800 0.060 0.000 1.150 165 D HN 0.732 nan 8.370 nan 0.000 0.458 166 Q N 0.789 120.466 119.800 -0.206 0.000 2.315 166 Q HA -0.071 4.269 4.340 0.001 0.000 0.289 166 Q C -0.261 175.550 176.000 -0.315 0.000 1.044 166 Q CA 0.086 55.495 55.803 -0.656 0.000 0.920 166 Q CB 0.611 28.988 28.738 -0.603 0.000 1.214 166 Q HN 0.273 nan 8.270 nan 0.000 0.392 167 D N 1.732 121.946 120.400 -0.311 0.000 2.383 167 D HA -0.034 4.607 4.640 0.001 0.000 0.252 167 D C 0.421 176.645 176.300 -0.127 0.000 1.166 167 D CA 0.267 54.168 54.000 -0.165 0.000 0.879 167 D CB 0.987 41.703 40.800 -0.139 0.000 1.164 167 D HN 0.696 nan 8.370 nan 0.000 0.462 168 S N 3.157 118.809 115.700 -0.080 0.000 2.607 168 S HA -0.064 4.407 4.470 0.001 0.000 0.224 168 S C 1.308 175.881 174.600 -0.044 0.000 0.969 168 S CA 0.340 58.508 58.200 -0.053 0.000 0.927 168 S CB 0.359 63.541 63.200 -0.030 0.000 0.772 168 S HN 0.551 nan 8.310 nan 0.000 0.533 169 K N 1.467 121.835 120.400 -0.053 0.000 2.266 169 K HA 0.018 4.338 4.320 0.001 0.000 0.209 169 K C 0.838 177.409 176.600 -0.049 0.000 1.065 169 K CA 1.236 57.498 56.287 -0.042 0.000 0.946 169 K CB 0.027 32.506 32.500 -0.036 0.000 1.069 169 K HN 0.458 nan 8.250 nan 0.000 0.472 170 D N -0.919 119.445 120.400 -0.060 0.000 2.369 170 D HA 0.087 4.728 4.640 0.001 0.000 0.211 170 D C -0.034 176.216 176.300 -0.084 0.000 1.077 170 D CA 0.172 54.137 54.000 -0.059 0.000 0.842 170 D CB 0.719 41.493 40.800 -0.043 0.000 0.947 170 D HN 0.083 nan 8.370 nan 0.000 0.509 171 S N -1.090 114.543 115.700 -0.111 0.000 3.382 171 S HA -0.200 4.271 4.470 0.001 0.000 0.293 171 S C 0.628 175.142 174.600 -0.143 0.000 1.262 171 S CA 1.087 59.199 58.200 -0.147 0.000 0.969 171 S CB -2.680 60.434 63.200 -0.144 0.000 1.136 171 S HN 0.842 nan 8.310 nan 0.000 0.635 172 T N -1.229 113.245 114.554 -0.132 0.000 2.862 172 T HA 0.738 5.089 4.350 0.001 0.000 0.276 172 T C -0.299 174.216 174.700 -0.309 0.000 0.974 172 T CA -0.532 61.532 62.100 -0.061 0.000 0.966 172 T CB 0.933 69.796 68.868 -0.009 0.000 1.072 172 T HN 0.177 nan 8.240 nan 0.000 0.538 173 Y N -0.905 119.192 120.300 -0.338 0.000 2.562 173 Y HA 0.668 5.219 4.550 0.001 0.000 0.343 173 Y C 0.396 175.813 175.900 -0.805 0.000 1.025 173 Y CA -0.880 56.908 58.100 -0.519 0.000 1.082 173 Y CB 2.677 40.772 38.460 -0.608 0.000 1.264 173 Y HN 0.789 nan 8.280 nan 0.000 0.478 174 S N 2.534 118.123 115.700 -0.186 0.000 2.595 174 S HA 0.761 5.231 4.470 0.001 0.000 0.281 174 S C -1.343 173.430 174.600 0.288 0.000 1.117 174 S CA -0.889 57.346 58.200 0.058 0.000 0.873 174 S CB 2.042 65.277 63.200 0.058 0.000 1.108 174 S HN 0.659 nan 8.310 nan 0.000 0.477 175 M N 2.131 121.971 119.600 0.399 0.000 2.520 175 M HA 0.577 5.057 4.480 0.001 0.000 0.280 175 M C -1.795 174.613 176.300 0.180 0.000 1.232 175 M CA -0.398 55.028 55.300 0.210 0.000 0.892 175 M CB 2.058 34.799 32.600 0.234 0.000 1.728 175 M HN 0.720 nan 8.290 nan 0.000 0.475 176 S N 1.986 117.709 115.700 0.038 0.000 2.532 176 S HA 0.692 5.163 4.470 0.001 0.000 0.299 176 S C -1.161 173.401 174.600 -0.064 0.000 1.105 176 S CA -0.574 57.694 58.200 0.115 0.000 1.018 176 S CB 1.915 65.272 63.200 0.262 0.000 1.021 176 S HN 0.717 nan 8.310 nan 0.000 0.483 177 S N 2.225 117.924 115.700 -0.002 0.000 2.473 177 S HA 0.733 5.203 4.470 0.001 0.000 0.307 177 S C -0.873 173.852 174.600 0.208 0.000 1.094 177 S CA -0.347 57.923 58.200 0.115 0.000 1.070 177 S CB 1.039 64.384 63.200 0.242 0.000 1.019 177 S HN 0.836 nan 8.310 nan 0.000 0.480 178 T N 4.977 119.574 114.554 0.070 0.000 2.841 178 T HA 0.451 4.801 4.350 0.001 0.000 0.285 178 T C -1.167 173.350 174.700 -0.305 0.000 0.991 178 T CA -0.440 61.606 62.100 -0.090 0.000 0.966 178 T CB 1.192 69.986 68.868 -0.123 0.000 0.962 178 T HN 0.532 nan 8.240 nan 0.000 0.438 179 L N 4.032 124.875 121.223 -0.633 0.000 2.280 179 L HA 0.609 4.950 4.340 0.001 0.000 0.287 179 L C -0.337 176.267 176.870 -0.443 0.000 1.023 179 L CA 0.152 54.539 54.840 -0.756 0.000 0.819 179 L CB 0.870 42.100 42.059 -1.381 0.000 1.212 179 L HN 0.602 nan 8.230 nan 0.000 0.420 180 T N 6.476 120.856 114.554 -0.290 0.000 2.794 180 T HA 0.715 5.066 4.350 0.001 0.000 0.280 180 T C -0.282 174.331 174.700 -0.145 0.000 0.987 180 T CA -0.369 61.609 62.100 -0.203 0.000 0.993 180 T CB 0.992 69.772 68.868 -0.146 0.000 0.939 180 T HN 0.479 nan 8.240 nan 0.000 0.449 181 L N 1.711 122.864 121.223 -0.116 0.000 2.359 181 L HA 0.625 4.966 4.340 0.001 0.000 0.256 181 L C 0.702 177.564 176.870 -0.012 0.000 1.026 181 L CA -1.412 53.408 54.840 -0.033 0.000 0.828 181 L CB 2.177 44.261 42.059 0.041 0.000 1.406 181 L HN 0.674 nan 8.230 nan 0.000 0.413 182 T N -3.013 111.558 114.554 0.028 0.000 2.898 182 T HA 0.102 4.453 4.350 0.001 0.000 0.301 182 T C 0.854 175.597 174.700 0.071 0.000 1.049 182 T CA -0.452 61.667 62.100 0.032 0.000 1.095 182 T CB 1.348 70.237 68.868 0.036 0.000 0.976 182 T HN 0.754 nan 8.240 nan 0.000 0.539 183 K N 1.100 121.535 120.400 0.058 0.000 2.074 183 K HA -0.231 4.090 4.320 0.001 0.000 0.209 183 K C 1.405 178.089 176.600 0.140 0.000 1.048 183 K CA 2.194 58.543 56.287 0.104 0.000 0.926 183 K CB -0.368 32.171 32.500 0.065 0.000 0.713 183 K HN 0.721 nan 8.250 nan 0.000 0.444 184 D N 0.197 120.649 120.400 0.087 0.000 2.097 184 D HA -0.168 4.472 4.640 0.001 0.000 0.195 184 D C 1.800 178.147 176.300 0.078 0.000 0.989 184 D CA 1.348 55.387 54.000 0.065 0.000 0.827 184 D CB 0.042 40.864 40.800 0.038 0.000 0.966 184 D HN 0.382 nan 8.370 nan 0.000 0.456 185 E N -1.021 119.246 120.200 0.112 0.000 2.153 185 E HA -0.234 4.117 4.350 0.001 0.000 0.194 185 E C 1.837 178.592 176.600 0.259 0.000 0.988 185 E CA 0.591 57.086 56.400 0.159 0.000 0.811 185 E CB -0.099 29.698 29.700 0.162 0.000 0.746 185 E HN 0.375 nan 8.360 nan 0.000 0.466 186 Y N 1.727 122.105 120.300 0.130 0.000 2.145 186 Y HA -0.133 4.418 4.550 0.001 0.000 0.286 186 Y C 1.497 177.510 175.900 0.189 0.000 1.145 186 Y CA 2.009 60.208 58.100 0.164 0.000 1.148 186 Y CB -0.071 38.399 38.460 0.017 0.000 0.981 186 Y HN 0.047 nan 8.280 nan 0.000 0.507 187 E N -0.229 119.932 120.200 -0.065 0.000 2.516 187 E HA -0.076 4.275 4.350 0.001 0.000 0.199 187 E C 1.742 178.251 176.600 -0.151 0.000 1.069 187 E CA 0.185 56.486 56.400 -0.165 0.000 0.876 187 E CB -0.033 29.648 29.700 -0.031 0.000 0.843 187 E HN 0.478 nan 8.360 nan 0.000 0.530 188 R N 0.218 120.625 120.500 -0.156 0.000 2.317 188 R HA 0.106 4.446 4.340 0.001 0.000 0.208 188 R C 0.374 176.322 176.300 -0.586 0.000 0.914 188 R CA 0.380 56.284 56.100 -0.328 0.000 1.060 188 R CB 0.344 30.423 30.300 -0.368 0.000 1.015 188 R HN 0.195 nan 8.270 nan 0.000 0.498 189 H N -1.569 117.447 119.070 -0.090 0.000 2.834 189 H HA 0.169 4.726 4.556 0.001 0.000 0.369 189 H C 0.023 175.238 175.328 -0.189 0.000 1.174 189 H CA -0.651 55.303 56.048 -0.156 0.000 1.165 189 H CB 2.116 31.750 29.762 -0.215 0.000 1.820 189 H HN -0.150 nan 8.280 nan 0.000 0.558 190 N N -0.506 118.119 118.700 -0.125 0.000 2.557 190 N HA -0.057 4.684 4.740 0.001 0.000 0.217 190 N C -0.082 175.276 175.510 -0.254 0.000 1.062 190 N CA 0.200 53.166 53.050 -0.139 0.000 0.863 190 N CB 0.760 39.188 38.487 -0.097 0.000 1.390 190 N HN 0.319 nan 8.380 nan 0.000 0.445 191 S N -0.375 115.094 115.700 -0.385 0.000 2.480 191 S HA 0.400 4.870 4.470 0.001 0.000 0.286 191 S C -1.621 172.545 174.600 -0.723 0.000 1.180 191 S CA -0.397 57.555 58.200 -0.414 0.000 1.075 191 S CB 0.029 63.078 63.200 -0.252 0.000 0.996 191 S HN 0.226 nan 8.310 nan 0.000 0.487 192 Y N 2.518 122.599 120.300 -0.364 0.000 2.327 192 Y HA 0.382 4.933 4.550 0.001 0.000 0.325 192 Y C 0.319 176.202 175.900 -0.028 0.000 0.999 192 Y CA -0.620 57.364 58.100 -0.194 0.000 1.195 192 Y CB 2.088 40.336 38.460 -0.352 0.000 1.132 192 Y HN 0.534 nan 8.280 nan 0.000 0.455 193 T N 1.918 116.576 114.554 0.173 0.000 2.863 193 T HA 0.381 4.732 4.350 0.001 0.000 0.285 193 T C -1.211 173.439 174.700 -0.084 0.000 1.009 193 T CA -0.607 61.534 62.100 0.068 0.000 0.989 193 T CB 1.567 70.426 68.868 -0.014 0.000 1.004 193 T HN 0.665 nan 8.240 nan 0.000 0.455 194 c N 3.156 121.592 118.600 -0.274 0.000 2.301 194 c HA 0.524 5.095 4.570 0.001 0.000 0.323 194 c C -0.202 173.669 174.090 -0.364 0.000 1.265 194 c CA -0.456 55.486 56.329 -0.645 0.000 1.503 194 c CB -0.783 41.312 42.510 -0.692 0.000 2.195 194 c HN 0.923 nan 8.230 nan 0.000 0.477 195 E N 3.570 123.564 120.200 -0.343 0.000 2.145 195 E HA 0.599 4.950 4.350 0.001 0.000 0.270 195 E C -0.596 175.895 176.600 -0.182 0.000 0.906 195 E CA -0.173 56.108 56.400 -0.198 0.000 0.761 195 E CB 1.775 31.396 29.700 -0.132 0.000 1.116 195 E HN 0.829 nan 8.360 nan 0.000 0.408 196 A N 2.652 125.387 122.820 -0.141 0.000 2.303 196 A HA 0.534 4.855 4.320 0.001 0.000 0.320 196 A C -0.202 177.337 177.584 -0.075 0.000 1.192 196 A CA -0.698 51.265 52.037 -0.123 0.000 0.821 196 A CB 0.975 19.887 19.000 -0.146 0.000 1.188 196 A HN 0.542 nan 8.150 nan 0.000 0.492 197 T N 0.225 114.747 114.554 -0.054 0.000 2.797 197 T HA 0.699 5.050 4.350 0.001 0.000 0.279 197 T C -0.711 174.001 174.700 0.021 0.000 0.991 197 T CA -0.483 61.605 62.100 -0.019 0.000 0.979 197 T CB 1.038 69.890 68.868 -0.027 0.000 0.943 197 T HN 0.791 nan 8.240 nan 0.000 0.444 198 H N 2.215 121.234 119.070 -0.085 0.000 3.038 198 H HA 0.250 4.806 4.556 0.001 0.000 0.362 198 H C 0.598 175.904 175.328 -0.037 0.000 1.167 198 H CA -0.686 55.312 56.048 -0.083 0.000 1.197 198 H CB 2.318 32.002 29.762 -0.129 0.000 1.840 198 H HN 0.857 nan 8.280 nan 0.000 0.540 199 K N 0.852 121.051 120.400 -0.334 0.000 2.520 199 K HA -0.098 4.223 4.320 0.001 0.000 0.197 199 K C 0.787 177.419 176.600 0.053 0.000 1.044 199 K CA 1.949 58.159 56.287 -0.129 0.000 0.938 199 K CB -0.160 32.230 32.500 -0.184 0.000 0.767 199 K HN 0.447 nan 8.250 nan 0.000 0.481 200 T N -2.471 112.243 114.554 0.266 0.000 3.160 200 T HA 0.028 4.379 4.350 0.001 0.000 0.257 200 T C 0.473 175.245 174.700 0.121 0.000 1.147 200 T CA 0.005 62.242 62.100 0.227 0.000 1.064 200 T CB 0.131 69.165 68.868 0.278 0.000 0.949 200 T HN 0.187 nan 8.240 nan 0.000 0.526 201 S N -0.730 115.025 115.700 0.091 0.000 2.570 201 S HA 0.361 4.831 4.470 0.001 0.000 0.286 201 S C 0.542 175.160 174.600 0.030 0.000 1.143 201 S CA -0.177 58.052 58.200 0.049 0.000 0.921 201 S CB 1.470 64.694 63.200 0.040 0.000 1.108 201 S HN 0.116 nan 8.310 nan 0.000 0.456 202 T N 2.292 116.857 114.554 0.017 0.000 2.995 202 T HA 0.112 4.463 4.350 0.001 0.000 0.269 202 T C 0.768 175.469 174.700 0.001 0.000 1.091 202 T CA 1.384 63.487 62.100 0.006 0.000 1.128 202 T CB -0.436 68.434 68.868 0.004 0.000 0.891 202 T HN 0.872 nan 8.240 nan 0.000 0.492 203 S N 3.075 118.777 115.700 0.003 0.000 2.457 203 S HA 0.566 5.037 4.470 0.001 0.000 0.289 203 S C -2.687 171.909 174.600 -0.007 0.000 1.163 203 S CA -1.523 56.674 58.200 -0.004 0.000 1.078 203 S CB 1.353 64.550 63.200 -0.004 0.000 0.987 203 S HN 0.234 nan 8.310 nan 0.000 0.482 204 P HA 0.169 nan 4.420 nan 0.000 0.267 204 P C -0.522 176.759 177.300 -0.032 0.000 1.200 204 P CA -0.285 62.799 63.100 -0.026 0.000 0.772 204 P CB 0.423 32.101 31.700 -0.037 0.000 0.855 205 I N 2.221 122.765 120.570 -0.042 0.000 2.396 205 I HA 0.136 4.307 4.170 0.001 0.000 0.289 205 I C 0.352 176.430 176.117 -0.064 0.000 1.056 205 I CA -0.476 60.796 61.300 -0.046 0.000 1.365 205 I CB 0.854 38.822 38.000 -0.053 0.000 1.407 205 I HN 0.026 nan 8.210 nan 0.000 0.509 206 V N 7.409 127.292 119.914 -0.052 0.000 2.555 206 V HA 0.499 4.619 4.120 0.001 0.000 0.302 206 V C -0.049 176.017 176.094 -0.047 0.000 1.038 206 V CA -0.764 61.500 62.300 -0.060 0.000 0.887 206 V CB 1.886 33.681 31.823 -0.047 0.000 0.991 206 V HN 0.569 nan 8.190 nan 0.000 0.434 207 K N 3.005 123.371 120.400 -0.057 0.000 2.482 207 K HA 0.782 5.102 4.320 0.001 0.000 0.251 207 K C -0.710 175.903 176.600 0.022 0.000 0.936 207 K CA -0.334 55.938 56.287 -0.024 0.000 0.791 207 K CB 2.374 34.849 32.500 -0.042 0.000 1.213 207 K HN 0.952 nan 8.250 nan 0.000 0.428 208 S N 1.037 116.790 115.700 0.088 0.000 2.672 208 S HA 0.841 5.312 4.470 0.001 0.000 0.271 208 S C -1.181 173.601 174.600 0.303 0.000 1.171 208 S CA -0.903 57.406 58.200 0.182 0.000 0.817 208 S CB 1.462 64.697 63.200 0.058 0.000 1.150 208 S HN 0.525 nan 8.310 nan 0.000 0.478 209 F N -1.189 118.823 119.950 0.102 0.000 2.719 209 F HA 0.751 5.279 4.527 0.001 0.000 0.309 209 F C -1.900 173.991 175.800 0.151 0.000 1.138 209 F CA -0.958 57.102 58.000 0.101 0.000 0.943 209 F CB 0.847 39.904 39.000 0.096 0.000 1.304 209 F HN 0.599 nan 8.300 nan 0.000 0.445 210 N N 1.610 120.342 118.700 0.054 0.000 2.284 210 N HA 0.433 5.173 4.740 0.001 0.000 0.300 210 N C -0.953 174.647 175.510 0.150 0.000 1.047 210 N CA -0.858 52.172 53.050 -0.034 0.000 0.821 210 N CB 2.468 40.948 38.487 -0.011 0.000 1.337 210 N HN 0.618 nan 8.380 nan 0.000 0.482 211 R N 0.991 121.566 120.500 0.125 0.000 2.758 211 R HA -0.002 4.339 4.340 0.001 0.000 0.263 211 R C -0.292 176.082 176.300 0.123 0.000 1.010 211 R CA 0.339 56.551 56.100 0.187 0.000 1.114 211 R CB -0.081 30.265 30.300 0.076 0.000 0.985 211 R HN 0.609 nan 8.270 nan 0.000 0.439 212 N N 1.306 120.081 118.700 0.126 0.000 2.469 212 N HA -0.181 4.560 4.740 0.001 0.000 0.283 212 N C -0.511 175.049 175.510 0.083 0.000 1.326 212 N CA 1.302 54.401 53.050 0.083 0.000 0.646 212 N CB -0.583 37.934 38.487 0.049 0.000 0.894 212 N HN 0.855 nan 8.380 nan 0.000 0.533 213 E N -1.193 119.059 120.200 0.087 0.000 2.198 213 E HA 0.134 4.485 4.350 0.001 0.000 0.284 213 E C -0.906 175.734 176.600 0.066 0.000 1.064 213 E CA 0.371 56.815 56.400 0.074 0.000 2.132 213 E CB -0.081 29.673 29.700 0.090 0.000 2.672 213 E HN 0.544 nan 8.360 nan 0.000 1.133 214 C N 0.000 119.347 119.300 0.078 0.000 2.653 214 C HA 0.000 4.461 4.460 0.001 0.000 0.325 214 C CA 0.000 59.046 59.018 0.047 0.000 1.963 214 C CB 0.000 27.758 27.740 0.031 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568