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 3in0_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTPPGHSAL QKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.527 177.584 -0.095 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 1 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 2 E N 0.829 120.976 120.200 -0.088 0.000 2.266 2 E HA 0.442 4.795 4.350 0.004 0.000 0.277 2 E C 0.310 176.841 176.600 -0.115 0.000 1.018 2 E CA 0.480 56.835 56.400 -0.075 0.000 0.840 2 E CB 0.901 30.572 29.700 -0.049 0.000 1.082 2 E HN 1.416 nan 8.360 nan 0.000 0.395 3 c N 2.197 120.744 118.600 -0.089 0.000 4.326 3 c HA -0.154 4.418 4.570 0.004 0.000 0.284 3 c C 0.472 174.270 174.090 -0.486 0.000 1.419 3 c CA 1.284 57.535 56.329 -0.130 0.000 1.920 3 c CB -2.956 39.483 42.510 -0.119 0.000 1.306 3 c HN 0.637 nan 8.230 nan 0.000 0.786 4 S N -0.745 114.707 115.700 -0.415 0.000 2.733 4 S HA 0.647 5.119 4.470 0.004 0.000 0.294 4 S C -0.819 173.562 174.600 -0.365 0.000 1.149 4 S CA -0.186 57.660 58.200 -0.590 0.000 1.034 4 S CB 1.622 64.577 63.200 -0.407 0.000 1.015 4 S HN 0.992 nan 8.310 nan 0.000 0.486 5 V N 4.154 123.837 119.914 -0.386 0.000 2.547 5 V HA 0.615 4.737 4.120 0.004 0.000 0.299 5 V C -1.076 174.886 176.094 -0.220 0.000 1.040 5 V CA -0.452 61.755 62.300 -0.155 0.000 0.913 5 V CB 1.689 33.538 31.823 0.043 0.000 0.992 5 V HN 1.010 nan 8.190 nan 0.000 0.449 6 D N 5.825 126.133 120.400 -0.153 0.000 2.272 6 D HA 0.582 5.225 4.640 0.004 0.000 0.247 6 D C -0.580 175.649 176.300 -0.118 0.000 0.990 6 D CA -0.250 53.666 54.000 -0.140 0.000 0.931 6 D CB 2.564 43.311 40.800 -0.088 0.000 1.195 6 D HN 0.340 nan 8.370 nan 0.000 0.477 7 I N 0.432 120.954 120.570 -0.081 0.000 2.775 7 I HA 0.078 4.250 4.170 0.004 0.000 0.295 7 I C -1.009 175.184 176.117 0.127 0.000 1.287 7 I CA -0.497 60.796 61.300 -0.013 0.000 1.029 7 I CB 2.629 40.549 38.000 -0.134 0.000 1.282 7 I HN 0.114 nan 8.210 nan 0.000 0.426 8 Q N 3.183 123.106 119.800 0.206 0.000 2.309 8 Q HA 0.551 4.894 4.340 0.004 0.000 0.264 8 Q C -0.087 176.044 176.000 0.219 0.000 1.008 8 Q CA -0.610 55.307 55.803 0.190 0.000 0.853 8 Q CB 2.693 31.500 28.738 0.115 0.000 1.314 8 Q HN 0.838 nan 8.270 nan 0.000 0.448 9 G N 2.207 111.049 108.800 0.069 0.000 3.302 9 G HA2 0.238 4.200 3.960 0.004 0.000 0.338 9 G HA3 0.238 4.200 3.960 0.004 0.000 0.338 9 G C -0.260 174.479 174.900 -0.269 0.000 1.405 9 G CA -0.581 44.377 45.100 -0.235 0.000 1.090 9 G HN 0.677 nan 8.290 nan 0.000 0.482 10 N N 0.043 118.615 118.700 -0.213 0.000 2.408 10 N HA 0.169 4.911 4.740 0.004 0.000 0.260 10 N C 0.212 175.633 175.510 -0.147 0.000 1.242 10 N CA -0.632 52.328 53.050 -0.151 0.000 0.959 10 N CB 1.275 39.720 38.487 -0.070 0.000 1.201 10 N HN -0.037 nan 8.380 nan 0.000 0.511 11 D N -0.789 119.561 120.400 -0.084 0.000 2.332 11 D HA 0.019 4.661 4.640 0.004 0.000 0.244 11 D C 0.123 176.398 176.300 -0.041 0.000 1.136 11 D CA 0.394 54.374 54.000 -0.033 0.000 0.884 11 D CB -0.031 40.777 40.800 0.013 0.000 0.906 11 D HN 0.447 nan 8.370 nan 0.000 0.520 12 Q N -0.643 119.112 119.800 -0.076 0.000 2.247 12 Q HA 0.280 4.622 4.340 0.004 0.000 0.204 12 Q C 0.505 176.422 176.000 -0.139 0.000 0.872 12 Q CA -0.252 55.502 55.803 -0.083 0.000 0.951 12 Q CB -0.005 28.694 28.738 -0.065 0.000 1.099 12 Q HN 0.204 nan 8.270 nan 0.000 0.501 13 M N 0.531 120.010 119.600 -0.202 0.000 2.399 13 M HA -0.325 4.157 4.480 0.004 0.000 0.191 13 M C -0.792 175.304 176.300 -0.340 0.000 0.732 13 M CA 0.706 55.794 55.300 -0.354 0.000 0.512 13 M CB -0.746 31.649 32.600 -0.342 0.000 1.191 13 M HN 0.280 nan 8.290 nan 0.000 0.894 14 Q N -0.810 118.761 119.800 -0.382 0.000 2.683 14 Q HA 0.832 5.174 4.340 0.004 0.000 0.302 14 Q C -1.545 174.268 176.000 -0.311 0.000 1.042 14 Q CA -0.819 54.835 55.803 -0.248 0.000 0.773 14 Q CB 2.389 31.067 28.738 -0.101 0.000 1.508 14 Q HN 0.280 nan 8.270 nan 0.000 0.459 15 F N 0.943 120.884 119.950 -0.016 0.000 2.604 15 F HA 0.166 4.695 4.527 0.003 0.000 0.316 15 F C 0.313 176.165 175.800 0.087 0.000 1.136 15 F CA -1.161 56.877 58.000 0.062 0.000 0.989 15 F CB 1.359 40.465 39.000 0.177 0.000 1.258 15 F HN 0.627 nan 8.300 nan 0.000 0.451 16 N N 0.131 119.018 118.700 0.311 0.000 2.062 16 N HA -0.081 4.661 4.740 0.004 0.000 0.191 16 N C 0.973 176.583 175.510 0.167 0.000 1.042 16 N CA 1.387 54.543 53.050 0.177 0.000 0.845 16 N CB -0.608 37.952 38.487 0.122 0.000 1.024 16 N HN 0.507 nan 8.380 nan 0.000 0.424 17 T N -0.692 113.958 114.554 0.161 0.000 2.754 17 T HA 0.261 4.613 4.350 0.004 0.000 0.286 17 T C 0.189 175.073 174.700 0.306 0.000 0.997 17 T CA -0.001 62.208 62.100 0.180 0.000 0.982 17 T CB 0.445 69.385 68.868 0.119 0.000 1.027 17 T HN 0.644 nan 8.240 nan 0.000 0.529 18 N N -0.473 118.411 118.700 0.306 0.000 2.073 18 N HA 0.346 5.088 4.740 0.004 0.000 0.227 18 N C -0.481 175.147 175.510 0.196 0.000 1.367 18 N CA -0.014 53.182 53.050 0.243 0.000 0.775 18 N CB 0.410 38.969 38.487 0.120 0.000 1.234 18 N HN 0.712 nan 8.380 nan 0.000 0.512 19 A N 0.487 123.494 122.820 0.312 0.000 3.346 19 A HA 0.334 4.656 4.320 0.004 0.000 0.222 19 A C -0.613 177.118 177.584 0.245 0.000 1.138 19 A CA -0.599 51.585 52.037 0.244 0.000 1.074 19 A CB -0.696 18.381 19.000 0.128 0.000 1.347 19 A HN 0.208 nan 8.150 nan 0.000 0.751 20 I N 1.298 122.080 120.570 0.353 0.000 2.906 20 I HA -0.024 4.148 4.170 0.004 0.000 0.302 20 I C 0.636 176.812 176.117 0.098 0.000 1.220 20 I CA 1.333 62.724 61.300 0.151 0.000 1.441 20 I CB 0.904 38.928 38.000 0.039 0.000 1.336 20 I HN 0.383 nan 8.210 nan 0.000 0.565 21 T N 6.503 121.087 114.554 0.050 0.000 2.770 21 T HA 0.396 4.748 4.350 0.004 0.000 0.283 21 T C -0.442 174.241 174.700 -0.029 0.000 0.988 21 T CA -0.382 61.733 62.100 0.026 0.000 0.957 21 T CB 1.144 70.041 68.868 0.048 0.000 0.930 21 T HN 0.188 nan 8.240 nan 0.000 0.443 22 V N 4.269 124.124 119.914 -0.098 0.000 2.347 22 V HA 0.251 4.374 4.120 0.004 0.000 0.280 22 V C -0.019 176.066 176.094 -0.015 0.000 1.021 22 V CA -0.820 61.370 62.300 -0.183 0.000 0.847 22 V CB 1.534 33.132 31.823 -0.375 0.000 0.990 22 V HN 0.845 nan 8.190 nan 0.000 0.444 23 D N 4.754 125.190 120.400 0.060 0.000 2.346 23 D HA 0.129 4.771 4.640 0.004 0.000 0.260 23 D C 1.330 177.661 176.300 0.051 0.000 1.252 23 D CA 0.141 54.175 54.000 0.057 0.000 0.895 23 D CB 0.707 41.545 40.800 0.064 0.000 1.097 23 D HN 0.411 nan 8.370 nan 0.000 0.489 24 K N 1.224 121.649 120.400 0.041 0.000 2.081 24 K HA -0.245 4.077 4.320 0.004 0.000 0.222 24 K C 1.285 177.908 176.600 0.038 0.000 1.055 24 K CA 1.569 57.880 56.287 0.041 0.000 0.954 24 K CB -0.218 32.304 32.500 0.036 0.000 0.732 24 K HN 0.347 nan 8.250 nan 0.000 0.458 25 S N 0.094 115.813 115.700 0.031 0.000 2.720 25 S HA 0.004 4.477 4.470 0.004 0.000 0.222 25 S C 0.348 174.960 174.600 0.019 0.000 0.958 25 S CA -0.105 58.109 58.200 0.023 0.000 0.943 25 S CB -0.292 62.918 63.200 0.017 0.000 0.779 25 S HN 0.258 nan 8.310 nan 0.000 0.526 26 c N 2.277 120.894 118.600 0.028 0.000 2.415 26 c HA 0.351 4.923 4.570 0.004 0.000 0.369 26 c C 1.738 175.834 174.090 0.010 0.000 1.279 26 c CA -0.907 55.431 56.329 0.017 0.000 1.886 26 c CB 0.761 43.294 42.510 0.038 0.000 2.468 26 c HN 0.347 nan 8.230 nan 0.000 0.553 27 K N 1.355 121.751 120.400 -0.007 0.000 2.002 27 K HA -0.092 4.230 4.320 0.004 0.000 0.209 27 K C 0.790 177.382 176.600 -0.014 0.000 1.048 27 K CA 1.668 57.952 56.287 -0.005 0.000 0.930 27 K CB -0.064 32.428 32.500 -0.013 0.000 0.714 27 K HN 0.767 nan 8.250 nan 0.000 0.438 28 Q N -1.750 118.017 119.800 -0.054 0.000 2.241 28 Q HA 0.504 4.846 4.340 0.004 0.000 0.262 28 Q C -1.181 174.714 176.000 -0.176 0.000 1.014 28 Q CA -0.668 55.066 55.803 -0.114 0.000 0.885 28 Q CB 1.592 30.249 28.738 -0.135 0.000 1.311 28 Q HN 0.094 nan 8.270 nan 0.000 0.461 29 F N -0.205 119.383 119.950 -0.603 0.000 2.565 29 F HA 0.614 5.143 4.527 0.003 0.000 0.313 29 F C -1.080 174.233 175.800 -0.811 0.000 1.091 29 F CA -0.389 57.142 58.000 -0.781 0.000 0.915 29 F CB 2.106 40.446 39.000 -1.100 0.000 1.208 29 F HN 0.410 nan 8.300 nan 0.000 0.453 30 T N 4.993 118.767 114.554 -1.300 0.000 2.864 30 T HA 0.450 4.803 4.350 0.004 0.000 0.299 30 T C -0.968 173.200 174.700 -0.887 0.000 1.011 30 T CA -0.559 61.048 62.100 -0.822 0.000 0.975 30 T CB 1.141 69.680 68.868 -0.548 0.000 0.962 30 T HN 0.346 nan 8.240 nan 0.000 0.448 31 V N 4.787 124.374 119.914 -0.544 0.000 2.465 31 V HA 0.382 4.504 4.120 0.004 0.000 0.279 31 V C -0.188 175.657 176.094 -0.414 0.000 1.045 31 V CA -0.825 61.146 62.300 -0.548 0.000 0.938 31 V CB 0.921 32.158 31.823 -0.977 0.000 0.986 31 V HN 0.782 nan 8.190 nan 0.000 0.467 32 N N 5.253 123.744 118.700 -0.347 0.000 2.443 32 N HA 0.536 5.278 4.740 0.004 0.000 0.269 32 N C -0.930 174.485 175.510 -0.157 0.000 0.985 32 N CA -0.388 52.534 53.050 -0.212 0.000 0.921 32 N CB 2.537 40.918 38.487 -0.177 0.000 1.195 32 N HN 0.624 nan 8.380 nan 0.000 0.492 33 L N 0.501 121.682 121.223 -0.069 0.000 2.346 33 L HA 0.734 5.076 4.340 0.004 0.000 0.276 33 L C -0.365 176.569 176.870 0.106 0.000 1.006 33 L CA -0.218 54.647 54.840 0.041 0.000 0.817 33 L CB 1.899 44.042 42.059 0.141 0.000 1.272 33 L HN 0.423 nan 8.230 nan 0.000 0.421 34 S N 1.890 117.677 115.700 0.144 0.000 2.599 34 S HA 0.502 4.974 4.470 0.004 0.000 0.287 34 S C -1.487 173.256 174.600 0.238 0.000 1.105 34 S CA -0.555 57.743 58.200 0.164 0.000 0.899 34 S CB 0.962 64.226 63.200 0.106 0.000 1.100 34 S HN 0.848 nan 8.310 nan 0.000 0.482 35 H N 3.693 122.844 119.070 0.134 0.000 2.736 35 H HA 0.435 4.994 4.556 0.005 0.000 0.271 35 H C -2.744 172.646 175.328 0.103 0.000 1.184 35 H CA -1.976 54.164 56.048 0.153 0.000 1.378 35 H CB 1.317 31.178 29.762 0.164 0.000 1.428 35 H HN 0.360 nan 8.280 nan 0.000 0.500 36 P HA 0.309 nan 4.420 nan 0.000 0.234 36 P C 0.000 177.367 177.300 0.111 0.000 1.799 36 P CA 0.047 63.227 63.100 0.133 0.000 1.118 36 P CB 0.849 32.591 31.700 0.070 0.000 1.827 37 G N 1.814 110.746 108.800 0.220 0.000 2.871 37 G HA2 0.277 4.240 3.960 0.004 0.000 0.282 37 G HA3 0.277 4.240 3.960 0.004 0.000 0.282 37 G C -0.513 174.492 174.900 0.175 0.000 1.212 37 G CA -0.480 44.723 45.100 0.172 0.000 0.812 37 G HN 0.345 nan 8.290 nan 0.000 0.547 38 N N -0.750 118.048 118.700 0.163 0.000 2.286 38 N HA 0.274 5.016 4.740 0.004 0.000 0.245 38 N C -1.176 174.384 175.510 0.084 0.000 1.363 38 N CA 0.057 53.165 53.050 0.097 0.000 0.822 38 N CB 1.101 39.626 38.487 0.063 0.000 1.345 38 N HN 0.122 nan 8.380 nan 0.000 0.494 39 L N 0.983 122.279 121.223 0.120 0.000 2.401 39 L HA 0.603 4.946 4.340 0.004 0.000 0.266 39 L C -2.519 174.364 176.870 0.023 0.000 0.991 39 L CA -1.821 53.064 54.840 0.075 0.000 0.818 39 L CB 2.461 44.574 42.059 0.089 0.000 1.321 39 L HN -0.177 nan 8.230 nan 0.000 0.413 40 P HA 0.065 nan 4.420 nan 0.000 0.274 40 P C 0.037 177.309 177.300 -0.048 0.000 1.256 40 P CA -0.604 62.467 63.100 -0.049 0.000 0.795 40 P CB 0.622 32.309 31.700 -0.021 0.000 1.038 41 K N 2.301 122.658 120.400 -0.073 0.000 2.211 41 K HA -0.227 4.095 4.320 0.004 0.000 0.204 41 K C 1.203 177.819 176.600 0.025 0.000 1.047 41 K CA 1.800 58.064 56.287 -0.038 0.000 0.935 41 K CB -0.510 31.969 32.500 -0.035 0.000 0.728 41 K HN 0.459 nan 8.250 nan 0.000 0.452 42 N N 0.619 119.332 118.700 0.022 0.000 2.515 42 N HA -0.094 4.648 4.740 0.004 0.000 0.185 42 N C 1.071 176.622 175.510 0.068 0.000 1.109 42 N CA 0.708 53.787 53.050 0.048 0.000 0.903 42 N CB 0.525 39.027 38.487 0.026 0.000 0.969 42 N HN 0.123 nan 8.380 nan 0.000 0.450 43 V N -0.213 119.736 119.914 0.058 0.000 3.382 43 V HA 0.335 4.457 4.120 0.004 0.000 0.296 43 V C 0.209 176.345 176.094 0.070 0.000 1.529 43 V CA 0.135 62.473 62.300 0.063 0.000 1.048 43 V CB 0.042 31.893 31.823 0.046 0.000 0.878 43 V HN 0.278 nan 8.190 nan 0.000 0.442 44 M N 0.132 119.768 119.600 0.061 0.000 5.437 44 M HA 0.442 4.924 4.480 0.004 0.000 0.649 44 M C 0.300 176.506 176.300 -0.158 0.000 2.349 44 M CA 0.086 55.397 55.300 0.020 0.000 0.357 44 M CB 0.253 32.874 32.600 0.034 0.000 1.462 44 M HN 0.162 nan 8.290 nan 0.000 0.690 45 G N 0.437 109.209 108.800 -0.046 0.000 2.614 45 G HA2 0.429 4.391 3.960 0.004 0.000 0.239 45 G HA3 0.429 4.391 3.960 0.004 0.000 0.239 45 G C -0.820 173.979 174.900 -0.169 0.000 1.240 45 G CA 0.062 45.138 45.100 -0.039 0.000 0.842 45 G HN 0.606 nan 8.290 nan 0.000 0.584 46 H N -0.123 119.144 119.070 0.328 0.000 2.961 46 H HA 0.377 4.935 4.556 0.003 0.000 0.371 46 H C -0.197 175.309 175.328 0.298 0.000 1.190 46 H CA -0.792 55.430 56.048 0.290 0.000 1.138 46 H CB 2.348 32.236 29.762 0.210 0.000 1.816 46 H HN 0.687 nan 8.280 nan 0.000 0.551 47 N N -0.073 118.904 118.700 0.462 0.000 3.038 47 N HA 0.287 5.030 4.740 0.004 0.000 0.307 47 N C -1.567 174.263 175.510 0.533 0.000 1.441 47 N CA -0.955 52.350 53.050 0.425 0.000 0.772 47 N CB 1.824 40.511 38.487 0.334 0.000 1.651 47 N HN 0.657 nan 8.380 nan 0.000 0.593 48 W N 0.586 122.038 121.300 0.254 0.000 2.587 48 W HA 0.662 5.323 4.660 0.002 0.000 0.324 48 W C -1.987 174.563 176.519 0.052 0.000 1.008 48 W CA -0.483 56.968 57.345 0.176 0.000 1.265 48 W CB 1.104 30.621 29.460 0.095 0.000 1.328 48 W HN 0.356 nan 8.180 nan 0.000 0.432 49 V N 7.205 126.762 119.914 -0.595 0.000 2.604 49 V HA 0.506 4.628 4.120 0.004 0.000 0.305 49 V C -0.960 174.341 176.094 -1.322 0.000 1.043 49 V CA -1.021 60.835 62.300 -0.741 0.000 0.888 49 V CB 1.566 32.956 31.823 -0.722 0.000 0.995 49 V HN 0.382 nan 8.190 nan 0.000 0.429 50 L N 4.881 125.613 121.223 -0.818 0.000 2.333 50 L HA 0.919 5.262 4.340 0.004 0.000 0.280 50 L C -0.031 176.669 176.870 -0.283 0.000 1.004 50 L CA 0.568 55.036 54.840 -0.620 0.000 0.820 50 L CB 1.734 43.524 42.059 -0.449 0.000 1.247 50 L HN 0.958 nan 8.230 nan 0.000 0.416 51 S N 1.087 116.751 115.700 -0.061 0.000 2.643 51 S HA 0.657 5.129 4.470 0.004 0.000 0.270 51 S C -0.359 174.397 174.600 0.260 0.000 1.166 51 S CA -0.223 58.056 58.200 0.131 0.000 0.815 51 S CB 0.825 64.169 63.200 0.240 0.000 1.139 51 S HN 0.875 nan 8.310 nan 0.000 0.472 52 T N -0.906 113.790 114.554 0.236 0.000 2.802 52 T HA 0.547 4.899 4.350 0.004 0.000 0.305 52 T C 1.712 176.459 174.700 0.079 0.000 1.053 52 T CA -0.125 62.069 62.100 0.157 0.000 1.058 52 T CB 0.132 69.023 68.868 0.038 0.000 0.988 52 T HN 1.481 nan 8.240 nan 0.000 0.539 53 A N 1.205 124.019 122.820 -0.010 0.000 1.978 53 A HA 0.131 4.453 4.320 0.004 0.000 0.220 53 A C 2.604 180.156 177.584 -0.054 0.000 1.170 53 A CA 1.836 53.853 52.037 -0.034 0.000 0.636 53 A CB -1.455 17.504 19.000 -0.068 0.000 0.810 53 A HN 1.214 nan 8.150 nan 0.000 0.448 54 A N -0.615 122.177 122.820 -0.048 0.000 1.930 54 A HA -0.062 4.260 4.320 0.004 0.000 0.215 54 A C 1.660 179.217 177.584 -0.045 0.000 1.176 54 A CA 1.466 53.473 52.037 -0.051 0.000 0.632 54 A CB -0.323 18.651 19.000 -0.044 0.000 0.819 54 A HN 0.395 nan 8.150 nan 0.000 0.445 55 D N -0.763 119.629 120.400 -0.014 0.000 2.363 55 D HA -0.039 4.603 4.640 0.004 0.000 0.220 55 D C 1.653 177.933 176.300 -0.033 0.000 0.994 55 D CA 0.371 54.369 54.000 -0.002 0.000 0.890 55 D CB -0.139 40.687 40.800 0.043 0.000 0.906 55 D HN 0.515 nan 8.370 nan 0.000 0.530 56 M N 0.342 119.881 119.600 -0.102 0.000 2.180 56 M HA -0.301 4.182 4.480 0.004 0.000 0.260 56 M C 2.052 178.127 176.300 -0.376 0.000 1.071 56 M CA 1.690 56.774 55.300 -0.360 0.000 1.096 56 M CB 0.031 32.328 32.600 -0.504 0.000 1.276 56 M HN -0.180 nan 8.290 nan 0.000 0.426 57 Q N 0.255 119.893 119.800 -0.271 0.000 2.234 57 Q HA -0.095 4.247 4.340 0.004 0.000 0.206 57 Q C 1.788 177.708 176.000 -0.133 0.000 0.980 57 Q CA 1.931 57.610 55.803 -0.208 0.000 0.869 57 Q CB -1.090 27.559 28.738 -0.147 0.000 0.912 57 Q HN 0.729 nan 8.270 nan 0.000 0.436 58 G N -0.650 108.093 108.800 -0.094 0.000 2.433 58 G HA2 -0.213 3.749 3.960 0.004 0.000 0.216 58 G HA3 -0.213 3.749 3.960 0.004 0.000 0.216 58 G C 1.529 176.411 174.900 -0.029 0.000 1.186 58 G CA 1.081 46.153 45.100 -0.047 0.000 0.779 58 G HN 0.310 nan 8.290 nan 0.000 0.543 59 V N 0.652 120.559 119.914 -0.011 0.000 2.252 59 V HA -0.232 3.891 4.120 0.004 0.000 0.249 59 V C 3.092 179.213 176.094 0.045 0.000 1.056 59 V CA 1.843 64.181 62.300 0.063 0.000 1.022 59 V CB -0.718 31.244 31.823 0.232 0.000 0.641 59 V HN 0.251 nan 8.190 nan 0.000 0.445 60 V N -0.507 119.376 119.914 -0.052 0.000 2.287 60 V HA -0.296 3.826 4.120 0.004 0.000 0.248 60 V C 2.521 178.597 176.094 -0.030 0.000 1.053 60 V CA 2.710 64.981 62.300 -0.049 0.000 1.027 60 V CB -1.061 30.666 31.823 -0.159 0.000 0.646 60 V HN 0.599 nan 8.190 nan 0.000 0.447 61 T N -0.569 113.958 114.554 -0.046 0.000 2.904 61 T HA -0.128 4.224 4.350 0.004 0.000 0.267 61 T C 1.474 176.171 174.700 -0.004 0.000 1.059 61 T CA 1.501 63.583 62.100 -0.030 0.000 1.137 61 T CB -0.279 68.567 68.868 -0.037 0.000 0.879 61 T HN 0.495 nan 8.240 nan 0.000 0.467 62 D N 0.350 120.753 120.400 0.004 0.000 2.305 62 D HA 0.134 4.776 4.640 0.004 0.000 0.206 62 D C 2.187 178.509 176.300 0.036 0.000 0.974 62 D CA 0.409 54.419 54.000 0.016 0.000 0.871 62 D CB -0.458 40.349 40.800 0.012 0.000 0.947 62 D HN 0.432 nan 8.370 nan 0.000 0.516 63 G N 0.482 109.313 108.800 0.051 0.000 2.396 63 G HA2 -0.164 3.798 3.960 0.004 0.000 0.214 63 G HA3 -0.164 3.798 3.960 0.004 0.000 0.214 63 G C 1.594 176.580 174.900 0.143 0.000 1.166 63 G CA 0.223 45.378 45.100 0.092 0.000 0.793 63 G HN 0.149 nan 8.290 nan 0.000 0.533 64 M N 1.008 120.658 119.600 0.084 0.000 2.086 64 M HA -0.005 4.477 4.480 0.004 0.000 0.261 64 M C 3.035 179.413 176.300 0.130 0.000 1.067 64 M CA 1.516 56.863 55.300 0.079 0.000 1.116 64 M CB -0.310 32.280 32.600 -0.016 0.000 1.348 64 M HN 0.284 nan 8.290 nan 0.000 0.407 65 A N -0.379 122.485 122.820 0.073 0.000 2.019 65 A HA -0.115 4.207 4.320 0.004 0.000 0.219 65 A C 2.233 179.857 177.584 0.066 0.000 1.164 65 A CA 1.906 53.979 52.037 0.060 0.000 0.644 65 A CB -0.687 18.332 19.000 0.031 0.000 0.805 65 A HN 0.463 nan 8.150 nan 0.000 0.449 66 S N -1.127 114.617 115.700 0.073 0.000 2.481 66 S HA 0.355 4.827 4.470 0.004 0.000 0.231 66 S C 1.197 175.795 174.600 -0.002 0.000 0.996 66 S CA 0.743 58.963 58.200 0.033 0.000 0.942 66 S CB -0.578 62.635 63.200 0.022 0.000 0.768 66 S HN 1.668 nan 8.310 nan 0.000 0.520 67 G N 0.861 109.697 108.800 0.060 0.000 2.829 67 G HA2 -0.205 3.757 3.960 0.004 0.000 0.628 67 G HA3 -0.205 3.757 3.960 0.004 0.000 0.628 67 G C 0.200 174.682 174.900 -0.697 0.000 1.412 67 G CA -0.183 44.859 45.100 -0.097 0.000 0.864 67 G HN 0.317 nan 8.290 nan 0.000 0.544 68 L N 0.271 120.967 121.223 -0.879 0.000 2.131 68 L HA 0.049 4.391 4.340 0.004 0.000 0.210 68 L C 2.538 179.156 176.870 -0.419 0.000 1.092 68 L CA 3.081 57.377 54.840 -0.907 0.000 0.759 68 L CB -0.511 41.317 42.059 -0.386 0.000 0.903 68 L HN 0.778 nan 8.230 nan 0.000 0.435 69 D N -1.500 118.746 120.400 -0.257 0.000 2.263 69 D HA -0.180 4.462 4.640 0.004 0.000 0.208 69 D C 1.233 177.457 176.300 -0.126 0.000 0.971 69 D CA 1.036 54.951 54.000 -0.143 0.000 0.867 69 D CB -0.241 40.505 40.800 -0.090 0.000 0.929 69 D HN 0.249 nan 8.370 nan 0.000 0.492 70 K N 0.146 120.446 120.400 -0.165 0.000 2.455 70 K HA 0.079 4.401 4.320 0.004 0.000 0.206 70 K C -0.468 176.063 176.600 -0.114 0.000 1.027 70 K CA -0.092 56.132 56.287 -0.105 0.000 1.113 70 K CB 0.618 33.075 32.500 -0.072 0.000 0.850 70 K HN -0.070 nan 8.250 nan 0.000 0.503 71 D N 0.630 120.906 120.400 -0.206 0.000 2.772 71 D HA -0.202 4.440 4.640 0.004 0.000 0.233 71 D C -0.857 175.424 176.300 -0.032 0.000 1.143 71 D CA 0.653 54.577 54.000 -0.127 0.000 0.700 71 D CB -2.046 38.775 40.800 0.034 0.000 1.076 71 D HN 0.269 nan 8.370 nan 0.000 0.430 72 Y N -2.455 117.849 120.300 0.006 0.000 3.037 72 Y HA -0.254 4.298 4.550 0.004 0.000 0.204 72 Y C 0.444 176.341 175.900 -0.006 0.000 1.275 72 Y CA 0.533 58.630 58.100 -0.005 0.000 1.066 72 Y CB -1.454 36.996 38.460 -0.018 0.000 1.305 72 Y HN 0.412 nan 8.280 nan 0.000 0.499 73 L N 0.169 121.430 121.223 0.062 0.000 2.464 73 L HA 0.344 4.687 4.340 0.004 0.000 0.266 73 L C 0.105 176.963 176.870 -0.021 0.000 0.965 73 L CA -1.241 53.596 54.840 -0.005 0.000 0.833 73 L CB 1.932 43.916 42.059 -0.125 0.000 1.296 73 L HN -0.029 nan 8.230 nan 0.000 0.405 74 K N 3.583 123.975 120.400 -0.014 0.000 2.451 74 K HA 0.152 4.474 4.320 0.004 0.000 0.280 74 K C -2.345 174.240 176.600 -0.024 0.000 1.020 74 K CA -1.199 55.082 56.287 -0.010 0.000 1.008 74 K CB 0.840 33.340 32.500 0.001 0.000 0.917 74 K HN 0.187 nan 8.250 nan 0.000 0.478 75 P HA 0.041 nan 4.420 nan 0.000 0.265 75 P C -0.804 176.502 177.300 0.011 0.000 1.222 75 P CA 0.349 63.450 63.100 0.002 0.000 0.767 75 P CB 0.424 32.128 31.700 0.007 0.000 0.801 76 D N 0.080 120.494 120.400 0.023 0.000 3.090 76 D HA -0.160 4.483 4.640 0.004 0.000 0.215 76 D C -0.038 176.278 176.300 0.025 0.000 1.140 76 D CA 0.881 54.903 54.000 0.037 0.000 0.937 76 D CB -1.469 39.350 40.800 0.033 0.000 1.108 76 D HN 0.421 nan 8.370 nan 0.000 0.420 77 D N 0.136 120.540 120.400 0.006 0.000 2.536 77 D HA -0.028 4.615 4.640 0.004 0.000 0.260 77 D C 1.385 177.697 176.300 0.020 0.000 1.270 77 D CA 1.110 55.114 54.000 0.006 0.000 0.934 77 D CB 0.493 41.286 40.800 -0.011 0.000 1.129 77 D HN 0.263 nan 8.370 nan 0.000 0.533 78 S N 4.136 119.851 115.700 0.025 0.000 2.440 78 S HA -0.202 4.270 4.470 0.004 0.000 0.238 78 S C 1.752 176.372 174.600 0.034 0.000 1.010 78 S CA 0.675 58.893 58.200 0.030 0.000 0.972 78 S CB -0.002 63.214 63.200 0.027 0.000 0.774 78 S HN 0.536 nan 8.310 nan 0.000 0.501 79 R N 0.556 121.076 120.500 0.034 0.000 2.148 79 R HA 0.129 4.471 4.340 0.004 0.000 0.227 79 R C 0.054 176.382 176.300 0.047 0.000 1.103 79 R CA 0.634 56.761 56.100 0.045 0.000 0.983 79 R CB -0.322 30.008 30.300 0.050 0.000 0.874 79 R HN 0.312 nan 8.270 nan 0.000 0.451 80 V N 1.778 121.710 119.914 0.031 0.000 2.508 80 V HA 0.002 4.124 4.120 0.004 0.000 0.281 80 V C 1.350 177.453 176.094 0.015 0.000 1.041 80 V CA 0.397 62.704 62.300 0.012 0.000 1.016 80 V CB 1.286 33.099 31.823 -0.016 0.000 0.984 80 V HN 0.194 nan 8.190 nan 0.000 0.478 81 I N 3.225 123.771 120.570 -0.041 0.000 2.867 81 I HA 0.359 4.532 4.170 0.004 0.000 0.265 81 I C 0.992 177.069 176.117 -0.066 0.000 1.162 81 I CA 0.953 62.197 61.300 -0.093 0.000 1.471 81 I CB 0.257 38.111 38.000 -0.243 0.000 1.123 81 I HN 0.729 nan 8.210 nan 0.000 0.440 82 A N 0.093 122.905 122.820 -0.013 0.000 2.586 82 A HA 0.725 5.047 4.320 0.004 0.000 0.290 82 A C -1.545 176.226 177.584 0.312 0.000 1.086 82 A CA -0.400 51.722 52.037 0.141 0.000 0.665 82 A CB 1.037 20.104 19.000 0.113 0.000 1.279 82 A HN 0.470 nan 8.150 nan 0.000 0.423 83 H N -1.917 117.285 119.070 0.220 0.000 3.120 83 H HA 0.554 5.112 4.556 0.003 0.000 0.314 83 H C -0.327 175.137 175.328 0.226 0.000 1.151 83 H CA -0.118 56.072 56.048 0.238 0.000 1.404 83 H CB 0.023 29.844 29.762 0.099 0.000 2.031 83 H HN 1.112 nan 8.280 nan 0.000 0.513 84 T N 0.143 114.869 114.554 0.287 0.000 2.689 84 T HA 0.318 4.670 4.350 0.004 0.000 0.308 84 T C 0.310 175.130 174.700 0.200 0.000 1.021 84 T CA -0.767 61.432 62.100 0.166 0.000 0.973 84 T CB 0.694 69.693 68.868 0.218 0.000 1.113 84 T HN 0.792 nan 8.240 nan 0.000 0.522 85 K N -0.155 120.334 120.400 0.148 0.000 2.127 85 K HA 0.495 4.817 4.320 0.004 0.000 0.240 85 K C -0.323 176.394 176.600 0.194 0.000 1.024 85 K CA -1.066 55.322 56.287 0.168 0.000 0.918 85 K CB 0.297 32.855 32.500 0.096 0.000 1.108 85 K HN 0.403 nan 8.250 nan 0.000 0.485 86 L N 2.136 123.458 121.223 0.165 0.000 2.462 86 L HA 0.202 4.545 4.340 0.004 0.000 0.272 86 L C -0.354 176.599 176.870 0.138 0.000 1.166 86 L CA 0.091 55.034 54.840 0.171 0.000 0.880 86 L CB -0.264 41.870 42.059 0.125 0.000 1.142 86 L HN 0.644 nan 8.230 nan 0.000 0.473 87 I N 2.083 122.759 120.570 0.177 0.000 2.646 87 I HA 0.922 5.095 4.170 0.004 0.000 0.299 87 I C 0.303 176.465 176.117 0.075 0.000 1.036 87 I CA -0.494 60.882 61.300 0.127 0.000 1.074 87 I CB 1.884 39.991 38.000 0.178 0.000 1.258 87 I HN 0.591 nan 8.210 nan 0.000 0.430 88 G N 2.670 111.402 108.800 -0.114 0.000 3.008 88 G HA2 0.431 4.394 3.960 0.004 0.000 0.181 88 G HA3 0.431 4.394 3.960 0.004 0.000 0.181 88 G C -0.799 173.524 174.900 -0.962 0.000 1.309 88 G CA -0.848 43.999 45.100 -0.421 0.000 1.009 88 G HN 0.646 nan 8.290 nan 0.000 0.584 89 S N -0.446 114.785 115.700 -0.782 0.000 2.537 89 S HA 0.388 4.861 4.470 0.004 0.000 0.286 89 S C 1.457 175.941 174.600 -0.192 0.000 1.299 89 S CA 1.118 59.029 58.200 -0.481 0.000 1.067 89 S CB 0.562 63.661 63.200 -0.170 0.000 0.864 89 S HN 1.886 nan 8.310 nan 0.000 0.494 90 G N 3.386 112.157 108.800 -0.048 0.000 2.674 90 G HA2 -0.305 3.657 3.960 0.004 0.000 0.236 90 G HA3 -0.305 3.657 3.960 0.004 0.000 0.236 90 G C 0.116 175.025 174.900 0.014 0.000 1.178 90 G CA 0.610 45.715 45.100 0.008 0.000 0.721 90 G HN 0.677 nan 8.290 nan 0.000 0.515 91 E N 0.451 120.637 120.200 -0.022 0.000 2.478 91 E HA 0.432 4.784 4.350 0.004 0.000 0.262 91 E C 0.285 176.918 176.600 0.054 0.000 1.243 91 E CA 0.894 57.297 56.400 0.006 0.000 1.039 91 E CB 0.274 29.968 29.700 -0.010 0.000 0.983 91 E HN 0.457 nan 8.360 nan 0.000 0.479 92 K N 1.077 121.507 120.400 0.050 0.000 2.575 92 K HA 0.232 4.554 4.320 0.004 0.000 0.255 92 K C -2.341 174.285 176.600 0.043 0.000 0.953 92 K CA -0.430 55.892 56.287 0.059 0.000 0.840 92 K CB 1.548 34.071 32.500 0.038 0.000 1.303 92 K HN 0.365 nan 8.250 nan 0.000 0.438 93 D N 1.497 121.930 120.400 0.056 0.000 2.481 93 D HA 0.569 5.212 4.640 0.004 0.000 0.244 93 D C -1.216 175.085 176.300 0.001 0.000 1.057 93 D CA -0.268 53.753 54.000 0.035 0.000 0.848 93 D CB 1.956 42.796 40.800 0.067 0.000 1.388 93 D HN 0.405 nan 8.370 nan 0.000 0.475 94 S N 1.238 116.920 115.700 -0.030 0.000 2.482 94 S HA 0.677 5.150 4.470 0.004 0.000 0.303 94 S C -1.048 173.506 174.600 -0.075 0.000 1.091 94 S CA -0.686 57.467 58.200 -0.077 0.000 1.057 94 S CB 1.668 64.812 63.200 -0.092 0.000 1.031 94 S HN 0.385 nan 8.310 nan 0.000 0.485 95 V N 2.923 122.775 119.914 -0.103 0.000 3.040 95 V HA 0.829 4.952 4.120 0.004 0.000 0.312 95 V C -1.016 175.029 176.094 -0.083 0.000 1.115 95 V CA -0.191 62.075 62.300 -0.057 0.000 0.998 95 V CB 2.567 34.399 31.823 0.014 0.000 1.042 95 V HN 0.931 nan 8.190 nan 0.000 0.433 96 T N 5.380 119.918 114.554 -0.027 0.000 2.900 96 T HA 0.790 5.143 4.350 0.004 0.000 0.295 96 T C -1.135 173.622 174.700 0.096 0.000 1.044 96 T CA -0.216 61.835 62.100 -0.082 0.000 0.995 96 T CB 1.416 70.209 68.868 -0.124 0.000 1.072 96 T HN 0.840 nan 8.240 nan 0.000 0.473 97 F N -1.043 118.920 119.950 0.021 0.000 2.631 97 F HA 0.610 5.139 4.527 0.003 0.000 0.308 97 F C -1.209 174.620 175.800 0.049 0.000 1.097 97 F CA -1.215 56.810 58.000 0.043 0.000 0.952 97 F CB 1.182 40.225 39.000 0.071 0.000 1.307 97 F HN 0.295 nan 8.300 nan 0.000 0.450 98 D N 2.440 122.983 120.400 0.239 0.000 2.317 98 D HA 0.190 4.833 4.640 0.004 0.000 0.252 98 D C 1.171 177.620 176.300 0.247 0.000 1.174 98 D CA -0.101 53.988 54.000 0.149 0.000 0.866 98 D CB 2.563 43.422 40.800 0.098 0.000 1.127 98 D HN 0.518 nan 8.370 nan 0.000 0.467 99 V N 2.600 122.621 119.914 0.178 0.000 3.026 99 V HA -0.244 3.878 4.120 0.004 0.000 0.265 99 V C 2.584 178.748 176.094 0.116 0.000 1.121 99 V CA 1.658 64.072 62.300 0.189 0.000 1.142 99 V CB -0.708 31.183 31.823 0.114 0.000 0.730 99 V HN 0.615 nan 8.190 nan 0.000 0.503 100 S N 2.269 118.025 115.700 0.095 0.000 2.374 100 S HA -0.306 4.166 4.470 0.004 0.000 0.227 100 S C 1.864 176.505 174.600 0.067 0.000 1.037 100 S CA 1.882 60.124 58.200 0.071 0.000 1.024 100 S CB -0.515 62.721 63.200 0.059 0.000 0.861 100 S HN 0.786 nan 8.310 nan 0.000 0.456 101 K N 1.014 121.452 120.400 0.063 0.000 2.515 101 K HA 0.189 4.511 4.320 0.004 0.000 0.196 101 K C 0.231 176.837 176.600 0.011 0.000 1.038 101 K CA 0.279 56.588 56.287 0.037 0.000 0.967 101 K CB -0.549 31.963 32.500 0.019 0.000 0.780 101 K HN 0.396 nan 8.250 nan 0.000 0.483 102 L N 2.436 123.654 121.223 -0.008 0.000 2.313 102 L HA 0.188 4.530 4.340 0.004 0.000 0.282 102 L C 0.086 177.091 176.870 0.224 0.000 1.092 102 L CA -0.571 54.267 54.840 -0.004 0.000 0.831 102 L CB 0.751 42.756 42.059 -0.091 0.000 1.159 102 L HN 0.059 nan 8.230 nan 0.000 0.442 103 K N 2.439 123.072 120.400 0.389 0.000 2.174 103 K HA 0.174 4.496 4.320 0.004 0.000 0.275 103 K C -0.215 176.481 176.600 0.161 0.000 1.015 103 K CA -0.601 55.809 56.287 0.206 0.000 0.933 103 K CB 1.013 33.597 32.500 0.139 0.000 1.025 103 K HN 0.351 nan 8.250 nan 0.000 0.463 104 E N 1.569 121.827 120.200 0.096 0.000 2.366 104 E HA 0.174 4.526 4.350 0.004 0.000 0.266 104 E C 0.428 177.043 176.600 0.025 0.000 1.015 104 E CA 1.509 57.947 56.400 0.063 0.000 0.906 104 E CB 0.610 30.339 29.700 0.049 0.000 0.979 104 E HN 0.746 nan 8.360 nan 0.000 0.443 105 G N 3.392 112.194 108.800 0.003 0.000 2.136 105 G HA2 -0.317 3.645 3.960 0.004 0.000 0.242 105 G HA3 -0.317 3.645 3.960 0.004 0.000 0.242 105 G C 0.003 174.852 174.900 -0.084 0.000 0.989 105 G CA 0.396 45.478 45.100 -0.030 0.000 0.682 105 G HN 0.510 nan 8.290 nan 0.000 0.522 106 E N 0.328 120.445 120.200 -0.139 0.000 2.176 106 E HA 0.601 4.953 4.350 0.004 0.000 0.267 106 E C 0.197 176.411 176.600 -0.644 0.000 0.893 106 E CA -0.588 55.604 56.400 -0.346 0.000 0.761 106 E CB 0.712 30.215 29.700 -0.329 0.000 1.133 106 E HN 0.334 nan 8.360 nan 0.000 0.409 107 Q N 2.799 122.272 119.800 -0.545 0.000 2.286 107 Q HA 0.277 4.620 4.340 0.004 0.000 0.257 107 Q C -1.199 174.474 176.000 -0.545 0.000 0.941 107 Q CA -0.350 55.205 55.803 -0.413 0.000 0.912 107 Q CB 0.795 29.410 28.738 -0.203 0.000 1.192 107 Q HN 0.527 nan 8.270 nan 0.000 0.410 108 Y N 1.662 121.964 120.300 0.002 0.000 2.391 108 Y HA 0.435 4.987 4.550 0.003 0.000 0.341 108 Y C -0.195 175.711 175.900 0.010 0.000 0.965 108 Y CA -0.899 57.204 58.100 0.005 0.000 1.067 108 Y CB 1.457 39.919 38.460 0.003 0.000 1.199 108 Y HN 0.429 nan 8.280 nan 0.000 0.450 109 M N 4.829 124.537 119.600 0.182 0.000 2.383 109 M HA 0.416 4.898 4.480 0.004 0.000 0.325 109 M C -0.889 175.447 176.300 0.060 0.000 1.092 109 M CA -0.907 54.445 55.300 0.087 0.000 0.961 109 M CB 1.390 34.050 32.600 0.099 0.000 1.672 109 M HN 0.632 nan 8.290 nan 0.000 0.438 110 F N 1.849 121.724 119.950 -0.124 0.000 2.483 110 F HA 0.975 5.504 4.527 0.002 0.000 0.329 110 F C -0.836 174.812 175.800 -0.253 0.000 1.064 110 F CA -1.109 56.514 58.000 -0.629 0.000 0.986 110 F CB 1.022 39.465 39.000 -0.929 0.000 1.218 110 F HN 0.561 nan 8.300 nan 0.000 0.484 111 F N -1.085 118.739 119.950 -0.210 0.000 2.900 111 F HA 0.504 5.033 4.527 0.003 0.000 0.321 111 F C -1.856 174.050 175.800 0.177 0.000 1.160 111 F CA -1.919 56.093 58.000 0.020 0.000 0.890 111 F CB 0.511 39.473 39.000 -0.063 0.000 1.334 111 F HN 0.800 nan 8.300 nan 0.000 0.459 112 C N 1.825 121.437 119.300 0.520 0.000 2.298 112 C HA 0.594 5.056 4.460 0.004 0.000 0.323 112 C C 1.362 176.538 174.990 0.309 0.000 1.284 112 C CA 0.551 59.807 59.018 0.397 0.000 1.577 112 C CB 0.305 28.248 27.740 0.338 0.000 2.249 112 C HN 1.009 nan 8.230 nan 0.000 0.497 113 T N 2.553 117.249 114.554 0.237 0.000 3.081 113 T HA 0.207 4.559 4.350 0.004 0.000 0.250 113 T C -1.949 172.681 174.700 -0.116 0.000 1.100 113 T CA -0.222 61.963 62.100 0.142 0.000 1.038 113 T CB -0.658 68.334 68.868 0.206 0.000 0.962 113 T HN 0.543 nan 8.240 nan 0.000 0.516 114 P HA 0.220 nan 4.420 nan 0.000 0.270 114 P C -2.646 174.282 177.300 -0.619 0.000 1.227 114 P CA -1.347 61.191 63.100 -0.937 0.000 0.788 114 P CB -0.485 30.446 31.700 -1.283 0.000 0.926 115 P HA 0.051 nan 4.420 nan 0.000 0.261 115 P C 0.933 178.185 177.300 -0.081 0.000 1.203 115 P CA 1.523 64.484 63.100 -0.232 0.000 0.767 115 P CB -0.347 31.241 31.700 -0.186 0.000 0.785 116 G N 2.680 111.474 108.800 -0.010 0.000 2.234 116 G HA2 -0.291 3.671 3.960 0.004 0.000 0.235 116 G HA3 -0.291 3.671 3.960 0.004 0.000 0.235 116 G C 1.073 176.070 174.900 0.161 0.000 0.997 116 G CA -0.033 45.112 45.100 0.074 0.000 0.623 116 G HN 0.639 nan 8.290 nan 0.000 0.514 117 H N 1.022 120.069 119.070 -0.040 0.000 2.470 117 H HA 0.042 4.601 4.556 0.006 0.000 0.289 117 H C 2.795 178.119 175.328 -0.007 0.000 1.033 117 H CA 1.208 57.243 56.048 -0.021 0.000 1.331 117 H CB 0.175 29.942 29.762 0.009 0.000 1.414 117 H HN 0.608 nan 8.280 nan 0.000 0.545 118 S N 0.635 116.407 115.700 0.120 0.000 2.603 118 S HA 0.072 4.544 4.470 0.004 0.000 0.229 118 S C 2.061 176.661 174.600 0.002 0.000 0.972 118 S CA 0.397 58.630 58.200 0.055 0.000 0.935 118 S CB 0.121 63.293 63.200 -0.047 0.000 0.769 118 S HN 0.404 nan 8.310 nan 0.000 0.536 119 A N 0.831 123.654 122.820 0.006 0.000 1.975 119 A HA 0.360 4.682 4.320 0.004 0.000 0.215 119 A C 1.907 179.488 177.584 -0.006 0.000 1.170 119 A CA 0.577 52.604 52.037 -0.016 0.000 0.656 119 A CB -0.279 18.711 19.000 -0.018 0.000 0.821 119 A HN 0.446 nan 8.150 nan 0.000 0.449 120 L N -0.771 120.455 121.223 0.005 0.000 2.370 120 L HA 0.139 4.481 4.340 0.004 0.000 0.191 120 L C 1.061 177.959 176.870 0.046 0.000 1.203 120 L CA 0.895 55.735 54.840 -0.001 0.000 0.825 120 L CB -1.294 40.735 42.059 -0.050 0.000 1.048 120 L HN 0.341 nan 8.230 nan 0.000 0.487 121 Q N 2.491 122.308 119.800 0.029 0.000 2.828 121 Q HA -0.017 4.325 4.340 0.004 0.000 0.234 121 Q C -0.466 175.755 176.000 0.369 0.000 1.348 121 Q CA 0.391 56.286 55.803 0.154 0.000 0.878 121 Q CB -0.457 28.138 28.738 -0.239 0.000 1.721 121 Q HN 0.422 nan 8.270 nan 0.000 0.550 122 K N -1.310 119.240 120.400 0.250 0.000 2.469 122 K HA 0.878 5.200 4.320 0.004 0.000 0.268 122 K C -0.394 176.042 176.600 -0.273 0.000 1.027 122 K CA -0.989 55.315 56.287 0.029 0.000 0.893 122 K CB 1.831 34.314 32.500 -0.029 0.000 1.460 122 K HN 0.175 nan 8.250 nan 0.000 0.449 123 G N -0.201 108.128 108.800 -0.785 0.000 2.441 123 G HA2 0.403 4.365 3.960 0.004 0.000 0.294 123 G HA3 0.403 4.365 3.960 0.004 0.000 0.294 123 G C -1.501 172.883 174.900 -0.860 0.000 1.393 123 G CA -0.429 44.103 45.100 -0.946 0.000 0.796 123 G HN 0.824 nan 8.290 nan 0.000 0.494 124 T N -1.670 112.695 114.554 -0.315 0.000 2.859 124 T HA 0.708 5.061 4.350 0.004 0.000 0.281 124 T C -0.500 174.351 174.700 0.251 0.000 1.005 124 T CA -0.604 61.463 62.100 -0.055 0.000 1.025 124 T CB 1.657 70.534 68.868 0.015 0.000 0.977 124 T HN 0.878 nan 8.240 nan 0.000 0.458 125 L N 3.295 124.680 121.223 0.269 0.000 2.333 125 L HA 0.683 5.025 4.340 0.004 0.000 0.280 125 L C -0.649 176.346 176.870 0.208 0.000 1.004 125 L CA -0.267 54.768 54.840 0.325 0.000 0.820 125 L CB 1.713 43.999 42.059 0.378 0.000 1.247 125 L HN 1.007 nan 8.230 nan 0.000 0.416 126 T N 3.958 118.598 114.554 0.143 0.000 2.876 126 T HA 0.312 4.664 4.350 0.004 0.000 0.289 126 T C 0.175 174.922 174.700 0.077 0.000 1.014 126 T CA -0.600 61.571 62.100 0.118 0.000 0.986 126 T CB 1.937 70.856 68.868 0.085 0.000 1.021 126 T HN 0.509 nan 8.240 nan 0.000 0.458 127 L N 2.594 123.877 121.223 0.100 0.000 2.858 127 L HA 0.160 4.503 4.340 0.004 0.000 0.243 127 L C 1.099 178.001 176.870 0.053 0.000 1.416 127 L CA -0.139 54.745 54.840 0.073 0.000 1.182 127 L CB -0.587 41.540 42.059 0.113 0.000 1.564 127 L HN 0.682 nan 8.230 nan 0.000 0.436 128 K N 0.000 120.424 120.400 0.040 0.000 2.780 128 K HA 0.000 4.322 4.320 0.004 0.000 0.191 128 K CA 0.000 56.309 56.287 0.037 0.000 0.838 128 K CB 0.000 32.521 32.500 0.035 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543