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 1vlx_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 0.000 177.510 177.584 -0.123 0.000 1.274 1 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 1 A CB 0.000 18.910 19.000 -0.150 0.000 0.831 2 E N 1.001 121.134 120.200 -0.111 0.000 2.289 2 E HA 0.519 4.870 4.350 0.001 0.000 0.278 2 E C 0.462 176.967 176.600 -0.160 0.000 1.032 2 E CA 0.658 57.001 56.400 -0.094 0.000 0.854 2 E CB 0.429 30.091 29.700 -0.062 0.000 1.046 2 E HN 1.408 nan 8.360 nan 0.000 0.409 3 c N 3.244 121.761 118.600 -0.137 0.000 4.456 3 c HA -0.129 4.442 4.570 0.001 0.000 0.288 3 c C 0.152 173.750 174.090 -0.819 0.000 1.374 3 c CA 0.759 56.949 56.329 -0.232 0.000 1.956 3 c CB -3.347 39.076 42.510 -0.146 0.000 1.255 3 c HN 0.805 nan 8.230 nan 0.000 0.788 4 S N -2.477 112.659 115.700 -0.939 0.000 2.611 4 S HA 0.832 5.303 4.470 0.001 0.000 0.268 4 S C -1.219 172.950 174.600 -0.718 0.000 1.156 4 S CA -0.093 57.450 58.200 -1.094 0.000 0.817 4 S CB 2.100 64.948 63.200 -0.586 0.000 1.122 4 S HN 1.608 nan 8.310 nan 0.000 0.466 5 V N 0.453 120.036 119.914 -0.552 0.000 3.048 5 V HA 0.656 4.777 4.120 0.001 0.000 0.303 5 V C -2.242 173.690 176.094 -0.270 0.000 1.214 5 V CA -0.551 61.577 62.300 -0.286 0.000 0.984 5 V CB 2.311 34.044 31.823 -0.150 0.000 1.054 5 V HN 1.096 nan 8.190 nan 0.000 0.430 6 D N 4.245 124.531 120.400 -0.189 0.000 2.278 6 D HA 0.695 5.336 4.640 0.001 0.000 0.245 6 D C -0.736 175.483 176.300 -0.134 0.000 1.052 6 D CA 0.108 54.015 54.000 -0.154 0.000 0.834 6 D CB 2.229 42.967 40.800 -0.104 0.000 1.194 6 D HN 0.645 nan 8.370 nan 0.000 0.481 7 I N 1.085 121.577 120.570 -0.129 0.000 2.686 7 I HA 0.306 4.477 4.170 0.001 0.000 0.295 7 I C -1.471 174.662 176.117 0.026 0.000 1.114 7 I CA -0.506 60.740 61.300 -0.090 0.000 1.038 7 I CB 1.609 39.457 38.000 -0.254 0.000 1.238 7 I HN 0.234 nan 8.210 nan 0.000 0.420 8 Q N 4.396 124.259 119.800 0.105 0.000 2.365 8 Q HA 0.627 4.967 4.340 0.001 0.000 0.269 8 Q C -0.689 175.441 176.000 0.218 0.000 1.061 8 Q CA -0.963 54.931 55.803 0.151 0.000 0.816 8 Q CB 2.389 31.191 28.738 0.107 0.000 1.325 8 Q HN 0.795 nan 8.270 nan 0.000 0.446 9 G N 1.875 110.749 108.800 0.123 0.000 2.574 9 G HA2 0.369 4.330 3.960 0.001 0.000 0.306 9 G HA3 0.369 4.330 3.960 0.001 0.000 0.306 9 G C -0.594 174.165 174.900 -0.235 0.000 1.334 9 G CA -0.462 44.476 45.100 -0.269 0.000 0.954 9 G HN 0.621 nan 8.290 nan 0.000 0.500 10 N N 0.794 119.399 118.700 -0.157 0.000 2.566 10 N HA 0.246 4.987 4.740 0.001 0.000 0.299 10 N C 0.204 175.748 175.510 0.057 0.000 1.277 10 N CA -0.831 52.219 53.050 0.001 0.000 0.965 10 N CB 0.802 39.303 38.487 0.024 0.000 1.142 10 N HN 0.117 nan 8.380 nan 0.000 0.596 11 D N -1.165 119.293 120.400 0.096 0.000 2.363 11 D HA -0.033 4.607 4.640 0.001 0.000 0.220 11 D C 0.374 176.672 176.300 -0.004 0.000 0.994 11 D CA 0.800 54.847 54.000 0.077 0.000 0.890 11 D CB -0.048 40.805 40.800 0.088 0.000 0.906 11 D HN 0.542 nan 8.370 nan 0.000 0.530 12 Q N -0.315 119.465 119.800 -0.034 0.000 2.222 12 Q HA 0.220 4.561 4.340 0.001 0.000 0.206 12 Q C 0.016 175.932 176.000 -0.140 0.000 0.877 12 Q CA -0.193 55.569 55.803 -0.069 0.000 0.958 12 Q CB 0.162 28.870 28.738 -0.050 0.000 1.075 12 Q HN 0.214 nan 8.270 nan 0.000 0.483 13 M N 0.726 120.219 119.600 -0.179 0.000 2.399 13 M HA -0.261 4.219 4.480 0.001 0.000 0.191 13 M C -1.032 175.053 176.300 -0.357 0.000 0.732 13 M CA 0.946 56.048 55.300 -0.331 0.000 0.512 13 M CB -1.872 30.435 32.600 -0.488 0.000 1.191 13 M HN 0.209 nan 8.290 nan 0.000 0.894 14 Q N -0.240 119.359 119.800 -0.335 0.000 2.359 14 Q HA 0.751 5.092 4.340 0.001 0.000 0.274 14 Q C -0.993 174.876 176.000 -0.220 0.000 1.074 14 Q CA -0.795 54.867 55.803 -0.236 0.000 0.810 14 Q CB 2.213 30.896 28.738 -0.091 0.000 1.342 14 Q HN 0.225 nan 8.270 nan 0.000 0.427 15 F N 1.625 121.542 119.950 -0.055 0.000 2.399 15 F HA 0.190 4.718 4.527 0.001 0.000 0.328 15 F C 1.393 177.218 175.800 0.042 0.000 1.084 15 F CA -0.964 57.044 58.000 0.014 0.000 1.053 15 F CB 0.842 39.952 39.000 0.183 0.000 1.209 15 F HN 0.588 nan 8.300 nan 0.000 0.502 16 N N -0.906 117.951 118.700 0.261 0.000 2.494 16 N HA -0.045 4.695 4.740 0.001 0.000 0.182 16 N C 0.263 175.864 175.510 0.152 0.000 1.076 16 N CA 0.465 53.606 53.050 0.151 0.000 0.908 16 N CB -0.134 38.412 38.487 0.098 0.000 0.967 16 N HN 0.493 nan 8.380 nan 0.000 0.449 17 T N -0.928 113.755 114.554 0.214 0.000 2.883 17 T HA 0.478 4.828 4.350 0.001 0.000 0.296 17 T C -0.768 174.143 174.700 0.351 0.000 1.117 17 T CA -0.830 61.394 62.100 0.208 0.000 1.006 17 T CB 0.963 69.904 68.868 0.121 0.000 1.191 17 T HN 0.237 nan 8.240 nan 0.000 0.508 18 N N 0.719 119.595 118.700 0.294 0.000 2.159 18 N HA 0.522 5.262 4.740 0.001 0.000 0.217 18 N C -0.521 175.186 175.510 0.329 0.000 1.223 18 N CA -0.564 52.656 53.050 0.282 0.000 0.896 18 N CB 1.384 39.955 38.487 0.140 0.000 1.064 18 N HN 0.603 nan 8.380 nan 0.000 0.518 19 A N 0.981 124.002 122.820 0.336 0.000 2.437 19 A HA 0.682 5.003 4.320 0.001 0.000 0.293 19 A C -1.399 176.300 177.584 0.191 0.000 1.038 19 A CA -0.503 51.701 52.037 0.278 0.000 0.708 19 A CB 1.091 20.185 19.000 0.157 0.000 1.251 19 A HN 0.118 nan 8.150 nan 0.000 0.409 20 I N 1.842 122.517 120.570 0.174 0.000 2.569 20 I HA 0.596 4.766 4.170 0.001 0.000 0.296 20 I C -0.074 176.059 176.117 0.026 0.000 1.028 20 I CA -0.575 60.745 61.300 0.032 0.000 1.082 20 I CB 2.803 40.746 38.000 -0.096 0.000 1.264 20 I HN 0.722 nan 8.210 nan 0.000 0.429 21 T N 2.325 116.877 114.554 -0.004 0.000 2.861 21 T HA 0.697 5.047 4.350 0.001 0.000 0.287 21 T C -0.661 173.963 174.700 -0.127 0.000 1.003 21 T CA -0.780 61.299 62.100 -0.035 0.000 0.977 21 T CB 1.900 70.777 68.868 0.015 0.000 0.996 21 T HN 0.180 nan 8.240 nan 0.000 0.448 22 V N 2.460 122.237 119.914 -0.228 0.000 2.448 22 V HA 0.390 4.511 4.120 0.001 0.000 0.295 22 V C -0.152 175.880 176.094 -0.104 0.000 1.025 22 V CA -0.814 61.269 62.300 -0.362 0.000 0.859 22 V CB 1.475 32.930 31.823 -0.613 0.000 0.988 22 V HN 1.049 nan 8.190 nan 0.000 0.431 23 D N 3.889 124.293 120.400 0.005 0.000 2.383 23 D HA 0.109 4.749 4.640 0.001 0.000 0.252 23 D C 1.158 177.461 176.300 0.006 0.000 1.166 23 D CA 0.145 54.156 54.000 0.019 0.000 0.879 23 D CB 1.094 41.919 40.800 0.043 0.000 1.164 23 D HN 0.473 nan 8.370 nan 0.000 0.462 24 K N 1.563 121.964 120.400 0.002 0.000 2.286 24 K HA -0.109 4.212 4.320 0.001 0.000 0.203 24 K C 1.610 178.214 176.600 0.007 0.000 1.045 24 K CA 1.074 57.363 56.287 0.004 0.000 0.935 24 K CB 0.086 32.592 32.500 0.009 0.000 0.737 24 K HN 0.367 nan 8.250 nan 0.000 0.460 25 S N 0.466 116.172 115.700 0.009 0.000 2.481 25 S HA -0.038 4.433 4.470 0.001 0.000 0.231 25 S C 0.903 175.506 174.600 0.006 0.000 0.996 25 S CA 0.206 58.410 58.200 0.007 0.000 0.942 25 S CB -0.149 63.054 63.200 0.005 0.000 0.768 25 S HN 0.267 nan 8.310 nan 0.000 0.520 26 c N 3.585 122.194 118.600 0.015 0.000 2.627 26 c HA 0.180 4.750 4.570 0.001 0.000 0.404 26 c C 1.954 176.044 174.090 -0.000 0.000 1.340 26 c CA -0.554 55.784 56.329 0.016 0.000 1.758 26 c CB -0.112 42.443 42.510 0.074 0.000 2.501 26 c HN 0.501 nan 8.230 nan 0.000 0.588 27 K N 2.064 122.455 120.400 -0.015 0.000 2.116 27 K HA -0.002 4.319 4.320 0.001 0.000 0.203 27 K C 0.591 177.169 176.600 -0.037 0.000 1.052 27 K CA 1.268 57.544 56.287 -0.018 0.000 0.952 27 K CB 0.234 32.722 32.500 -0.020 0.000 0.729 27 K HN 0.774 nan 8.250 nan 0.000 0.446 28 Q N -1.272 118.487 119.800 -0.068 0.000 2.528 28 Q HA 0.394 4.735 4.340 0.001 0.000 0.289 28 Q C -1.703 174.196 176.000 -0.168 0.000 1.091 28 Q CA -0.877 54.843 55.803 -0.139 0.000 0.797 28 Q CB 2.176 30.835 28.738 -0.133 0.000 1.466 28 Q HN 0.053 nan 8.270 nan 0.000 0.436 29 F N -0.058 119.528 119.950 -0.607 0.000 2.596 29 F HA 0.444 4.972 4.527 0.001 0.000 0.311 29 F C -1.309 174.095 175.800 -0.660 0.000 1.116 29 F CA -0.191 57.427 58.000 -0.637 0.000 0.957 29 F CB 2.193 40.747 39.000 -0.743 0.000 1.250 29 F HN 0.373 nan 8.300 nan 0.000 0.444 30 T N 4.614 118.678 114.554 -0.816 0.000 2.856 30 T HA 0.682 5.033 4.350 0.001 0.000 0.283 30 T C -1.262 173.074 174.700 -0.606 0.000 1.008 30 T CA -0.690 61.078 62.100 -0.555 0.000 0.997 30 T CB 1.926 70.538 68.868 -0.426 0.000 0.992 30 T HN 0.348 nan 8.240 nan 0.000 0.454 31 V N 3.910 123.566 119.914 -0.429 0.000 2.407 31 V HA 0.411 4.531 4.120 0.001 0.000 0.291 31 V C -0.591 175.254 176.094 -0.414 0.000 1.018 31 V CA -1.039 60.943 62.300 -0.529 0.000 0.842 31 V CB 1.512 32.745 31.823 -0.984 0.000 0.996 31 V HN 0.794 nan 8.190 nan 0.000 0.426 32 N N 4.558 123.061 118.700 -0.327 0.000 2.425 32 N HA 0.506 5.247 4.740 0.001 0.000 0.268 32 N C -0.936 174.482 175.510 -0.153 0.000 0.991 32 N CA -0.411 52.521 53.050 -0.198 0.000 0.931 32 N CB 2.653 41.043 38.487 -0.161 0.000 1.130 32 N HN 0.523 nan 8.380 nan 0.000 0.493 33 L N 2.033 123.217 121.223 -0.065 0.000 2.322 33 L HA 0.520 4.860 4.340 0.001 0.000 0.281 33 L C -0.022 176.905 176.870 0.095 0.000 1.014 33 L CA -0.263 54.596 54.840 0.033 0.000 0.815 33 L CB 1.281 43.425 42.059 0.142 0.000 1.247 33 L HN 0.587 nan 8.230 nan 0.000 0.421 34 S N 2.558 118.333 115.700 0.124 0.000 2.634 34 S HA 0.581 5.051 4.470 0.001 0.000 0.296 34 S C -0.921 173.836 174.600 0.261 0.000 1.104 34 S CA -0.645 57.649 58.200 0.156 0.000 0.920 34 S CB 1.521 64.779 63.200 0.096 0.000 1.111 34 S HN 0.777 nan 8.310 nan 0.000 0.493 35 H N 1.990 121.144 119.070 0.139 0.000 2.716 35 H HA 0.506 5.063 4.556 0.001 0.000 0.260 35 H C -2.980 172.414 175.328 0.111 0.000 1.280 35 H CA -2.081 54.074 56.048 0.179 0.000 1.506 35 H CB 1.001 30.874 29.762 0.185 0.000 1.514 35 H HN 0.485 nan 8.280 nan 0.000 0.502 36 P HA 0.395 nan 4.420 nan 0.000 0.272 36 P C 0.464 177.922 177.300 0.263 0.000 1.240 36 P CA 0.638 63.862 63.100 0.207 0.000 0.791 36 P CB 1.587 33.368 31.700 0.135 0.000 0.978 37 G N 1.183 110.061 108.800 0.130 0.000 2.298 37 G HA2 -0.107 3.853 3.960 0.001 0.000 0.309 37 G HA3 -0.107 3.853 3.960 0.001 0.000 0.309 37 G C -0.281 174.633 174.900 0.022 0.000 1.279 37 G CA -0.153 45.013 45.100 0.109 0.000 1.042 37 G HN 0.476 nan 8.290 nan 0.000 0.480 38 N N -1.203 117.501 118.700 0.008 0.000 2.067 38 N HA 0.273 5.013 4.740 0.001 0.000 0.227 38 N C 0.235 175.716 175.510 -0.048 0.000 1.348 38 N CA -0.229 52.804 53.050 -0.028 0.000 0.879 38 N CB 0.710 39.193 38.487 -0.006 0.000 1.109 38 N HN 0.450 nan 8.380 nan 0.000 0.501 39 L N 2.968 124.168 121.223 -0.038 0.000 2.380 39 L HA 0.369 4.709 4.340 0.001 0.000 0.273 39 L C -1.891 174.918 176.870 -0.102 0.000 1.138 39 L CA -1.552 53.264 54.840 -0.040 0.000 0.832 39 L CB 0.461 42.522 42.059 0.002 0.000 1.124 39 L HN -0.060 nan 8.230 nan 0.000 0.454 40 P HA -0.008 nan 4.420 nan 0.000 0.273 40 P C -0.017 177.254 177.300 -0.047 0.000 1.250 40 P CA -0.518 62.545 63.100 -0.063 0.000 0.793 40 P CB 0.830 32.520 31.700 -0.018 0.000 1.011 41 K N 1.548 121.938 120.400 -0.018 0.000 2.211 41 K HA -0.158 4.162 4.320 0.001 0.000 0.204 41 K C 1.419 178.104 176.600 0.142 0.000 1.047 41 K CA 1.645 57.956 56.287 0.041 0.000 0.935 41 K CB -0.335 32.212 32.500 0.079 0.000 0.728 41 K HN 0.456 nan 8.250 nan 0.000 0.452 42 N N 0.168 118.960 118.700 0.153 0.000 2.457 42 N HA -0.084 4.657 4.740 0.001 0.000 0.180 42 N C 1.470 177.157 175.510 0.296 0.000 1.050 42 N CA 0.785 53.991 53.050 0.260 0.000 0.906 42 N CB 0.126 38.711 38.487 0.163 0.000 0.968 42 N HN 0.037 nan 8.380 nan 0.000 0.445 43 V N -0.229 119.757 119.914 0.120 0.000 3.263 43 V HA 0.221 4.341 4.120 0.001 0.000 0.248 43 V C 0.973 176.991 176.094 -0.126 0.000 1.145 43 V CA 0.661 63.006 62.300 0.076 0.000 1.107 43 V CB -0.079 31.770 31.823 0.043 0.000 0.797 43 V HN 0.247 nan 8.190 nan 0.000 0.467 44 M N 0.687 120.131 119.600 -0.259 0.000 4.045 44 M HA 0.500 4.980 4.480 0.001 0.000 0.498 44 M C 0.352 176.310 176.300 -0.570 0.000 1.896 44 M CA -0.251 54.808 55.300 -0.401 0.000 0.626 44 M CB 0.390 32.908 32.600 -0.137 0.000 1.458 44 M HN 0.134 nan 8.290 nan 0.000 0.556 45 G N 0.867 109.260 108.800 -0.679 0.000 2.353 45 G HA2 0.340 4.301 3.960 0.001 0.000 0.239 45 G HA3 0.340 4.301 3.960 0.001 0.000 0.239 45 G C -0.891 173.870 174.900 -0.231 0.000 1.295 45 G CA 0.092 45.027 45.100 -0.274 0.000 0.884 45 G HN 0.596 nan 8.290 nan 0.000 0.537 46 H N 1.028 120.198 119.070 0.166 0.000 2.667 46 H HA 0.387 4.944 4.556 0.001 0.000 0.353 46 H C -0.132 175.365 175.328 0.282 0.000 1.072 46 H CA -0.970 55.186 56.048 0.180 0.000 1.214 46 H CB 2.097 31.915 29.762 0.094 0.000 1.600 46 H HN 0.701 nan 8.280 nan 0.000 0.527 47 N N 1.001 119.969 118.700 0.448 0.000 2.321 47 N HA 0.209 4.950 4.740 0.001 0.000 0.290 47 N C -1.415 174.365 175.510 0.450 0.000 1.212 47 N CA -0.995 52.296 53.050 0.401 0.000 0.767 47 N CB 1.967 40.643 38.487 0.314 0.000 1.494 47 N HN 0.642 nan 8.380 nan 0.000 0.479 48 W N 1.868 123.302 121.300 0.223 0.000 2.471 48 W HA 0.697 5.358 4.660 0.001 0.000 0.318 48 W C -1.893 174.655 176.519 0.048 0.000 1.034 48 W CA -0.602 56.844 57.345 0.168 0.000 1.224 48 W CB 1.127 30.634 29.460 0.078 0.000 1.335 48 W HN 0.350 nan 8.180 nan 0.000 0.452 49 V N 7.422 126.488 119.914 -1.414 0.000 2.680 49 V HA 0.563 4.683 4.120 0.001 0.000 0.309 49 V C -0.971 174.089 176.094 -1.722 0.000 1.052 49 V CA -1.081 60.371 62.300 -1.412 0.000 0.908 49 V CB 1.398 32.545 31.823 -1.127 0.000 1.001 49 V HN 0.529 nan 8.190 nan 0.000 0.431 50 L N 3.925 124.489 121.223 -1.099 0.000 2.365 50 L HA 0.962 5.303 4.340 0.001 0.000 0.273 50 L C -0.117 176.672 176.870 -0.135 0.000 1.000 50 L CA 0.465 55.001 54.840 -0.507 0.000 0.819 50 L CB 2.046 43.962 42.059 -0.238 0.000 1.284 50 L HN 1.014 nan 8.230 nan 0.000 0.418 51 S N 0.585 116.370 115.700 0.142 0.000 2.636 51 S HA 0.598 5.069 4.470 0.001 0.000 0.268 51 S C -0.507 174.263 174.600 0.283 0.000 1.159 51 S CA -0.260 58.068 58.200 0.213 0.000 0.815 51 S CB 0.781 64.126 63.200 0.242 0.000 1.130 51 S HN 0.935 nan 8.310 nan 0.000 0.471 52 T N -1.032 113.620 114.554 0.164 0.000 2.898 52 T HA 0.576 4.926 4.350 0.001 0.000 0.301 52 T C 1.641 176.323 174.700 -0.030 0.000 1.049 52 T CA -0.151 61.920 62.100 -0.049 0.000 1.095 52 T CB 0.563 69.346 68.868 -0.141 0.000 0.976 52 T HN 1.521 nan 8.240 nan 0.000 0.539 53 A N 1.929 124.693 122.820 -0.093 0.000 2.024 53 A HA 0.130 4.450 4.320 0.001 0.000 0.220 53 A C 2.620 180.150 177.584 -0.091 0.000 1.164 53 A CA 1.774 53.767 52.037 -0.074 0.000 0.643 53 A CB -1.447 17.505 19.000 -0.080 0.000 0.806 53 A HN 1.271 nan 8.150 nan 0.000 0.451 54 A N -0.099 122.667 122.820 -0.089 0.000 1.933 54 A HA -0.135 4.185 4.320 0.001 0.000 0.218 54 A C 1.529 179.073 177.584 -0.067 0.000 1.175 54 A CA 1.795 53.787 52.037 -0.076 0.000 0.628 54 A CB -0.363 18.595 19.000 -0.070 0.000 0.814 54 A HN 0.432 nan 8.150 nan 0.000 0.444 55 D N -1.313 119.058 120.400 -0.049 0.000 2.339 55 D HA 0.059 4.699 4.640 0.001 0.000 0.217 55 D C 1.604 177.864 176.300 -0.067 0.000 1.050 55 D CA 0.149 54.128 54.000 -0.034 0.000 0.856 55 D CB -0.140 40.665 40.800 0.009 0.000 0.922 55 D HN 0.489 nan 8.370 nan 0.000 0.518 56 M N 0.312 119.828 119.600 -0.140 0.000 2.073 56 M HA -0.312 4.169 4.480 0.001 0.000 0.258 56 M C 2.076 178.160 176.300 -0.361 0.000 1.070 56 M CA 1.678 56.748 55.300 -0.384 0.000 1.103 56 M CB 0.123 32.389 32.600 -0.555 0.000 1.321 56 M HN -0.138 nan 8.290 nan 0.000 0.405 57 Q N 0.148 119.802 119.800 -0.243 0.000 2.045 57 Q HA -0.137 4.204 4.340 0.001 0.000 0.206 57 Q C 1.857 177.789 176.000 -0.113 0.000 0.991 57 Q CA 2.608 58.306 55.803 -0.176 0.000 0.851 57 Q CB -1.181 27.481 28.738 -0.126 0.000 0.911 57 Q HN 0.682 nan 8.270 nan 0.000 0.418 58 G N -0.792 107.962 108.800 -0.077 0.000 2.440 58 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 58 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 58 G C 1.480 176.369 174.900 -0.019 0.000 1.154 58 G CA 1.061 46.137 45.100 -0.041 0.000 0.767 58 G HN 0.324 nan 8.290 nan 0.000 0.552 59 V N 0.260 120.171 119.914 -0.005 0.000 2.407 59 V HA -0.153 3.968 4.120 0.001 0.000 0.248 59 V C 2.967 179.104 176.094 0.071 0.000 1.055 59 V CA 1.372 63.709 62.300 0.061 0.000 1.049 59 V CB -0.244 31.687 31.823 0.180 0.000 0.662 59 V HN 0.250 nan 8.190 nan 0.000 0.455 60 V N -0.188 119.733 119.914 0.011 0.000 2.270 60 V HA -0.256 3.864 4.120 0.001 0.000 0.245 60 V C 2.608 178.704 176.094 0.003 0.000 1.043 60 V CA 2.684 64.993 62.300 0.016 0.000 1.014 60 V CB -0.809 30.964 31.823 -0.083 0.000 0.645 60 V HN 0.610 nan 8.190 nan 0.000 0.447 61 T N -0.383 114.157 114.554 -0.023 0.000 2.720 61 T HA -0.210 4.140 4.350 0.001 0.000 0.268 61 T C 1.608 176.307 174.700 -0.002 0.000 1.037 61 T CA 1.804 63.892 62.100 -0.019 0.000 1.144 61 T CB -0.341 68.510 68.868 -0.028 0.000 0.864 61 T HN 0.455 nan 8.240 nan 0.000 0.444 62 D N 0.450 120.852 120.400 0.004 0.000 2.194 62 D HA 0.062 4.703 4.640 0.001 0.000 0.204 62 D C 2.352 178.665 176.300 0.022 0.000 0.964 62 D CA 0.826 54.831 54.000 0.008 0.000 0.846 62 D CB -0.638 40.164 40.800 0.004 0.000 0.962 62 D HN 0.465 nan 8.370 nan 0.000 0.490 63 G N 0.862 109.686 108.800 0.041 0.000 2.402 63 G HA2 -0.246 3.714 3.960 0.001 0.000 0.216 63 G HA3 -0.246 3.714 3.960 0.001 0.000 0.216 63 G C 1.561 176.532 174.900 0.119 0.000 1.162 63 G CA 0.461 45.605 45.100 0.072 0.000 0.777 63 G HN 0.177 nan 8.290 nan 0.000 0.539 64 M N 0.819 120.472 119.600 0.088 0.000 2.086 64 M HA -0.033 4.448 4.480 0.001 0.000 0.261 64 M C 2.871 179.228 176.300 0.095 0.000 1.067 64 M CA 1.723 57.086 55.300 0.106 0.000 1.116 64 M CB -0.196 32.405 32.600 0.001 0.000 1.348 64 M HN 0.301 nan 8.290 nan 0.000 0.407 65 A N -0.335 122.508 122.820 0.038 0.000 1.986 65 A HA -0.176 4.144 4.320 0.001 0.000 0.220 65 A C 2.055 179.638 177.584 -0.001 0.000 1.171 65 A CA 2.324 54.369 52.037 0.014 0.000 0.640 65 A CB -0.881 18.120 19.000 0.002 0.000 0.811 65 A HN 0.650 nan 8.150 nan 0.000 0.451 66 S N -1.139 114.558 115.700 -0.004 0.000 2.428 66 S HA 0.359 4.830 4.470 0.001 0.000 0.230 66 S C 1.269 175.797 174.600 -0.119 0.000 1.014 66 S CA 0.729 58.900 58.200 -0.048 0.000 0.957 66 S CB -0.685 62.488 63.200 -0.045 0.000 0.784 66 S HN 1.805 nan 8.310 nan 0.000 0.499 67 G N 1.040 109.751 108.800 -0.149 0.000 2.829 67 G HA2 -0.181 3.780 3.960 0.001 0.000 0.628 67 G HA3 -0.181 3.780 3.960 0.001 0.000 0.628 67 G C 0.213 174.539 174.900 -0.956 0.000 1.412 67 G CA -0.220 44.641 45.100 -0.399 0.000 0.864 67 G HN 0.310 nan 8.290 nan 0.000 0.544 68 L N 0.635 121.199 121.223 -1.099 0.000 1.991 68 L HA -0.143 4.198 4.340 0.001 0.000 0.221 68 L C 2.939 179.531 176.870 -0.463 0.000 1.079 68 L CA 3.419 57.707 54.840 -0.921 0.000 0.778 68 L CB -0.619 41.235 42.059 -0.342 0.000 0.893 68 L HN 0.878 nan 8.230 nan 0.000 0.437 69 D N -0.940 119.288 120.400 -0.287 0.000 2.271 69 D HA -0.268 4.372 4.640 0.001 0.000 0.207 69 D C 1.372 177.585 176.300 -0.144 0.000 0.983 69 D CA 1.481 55.385 54.000 -0.159 0.000 0.878 69 D CB -0.368 40.362 40.800 -0.116 0.000 0.920 69 D HN 0.485 nan 8.370 nan 0.000 0.479 70 K N -0.134 120.140 120.400 -0.211 0.000 2.399 70 K HA 0.042 4.363 4.320 0.001 0.000 0.204 70 K C -0.465 176.058 176.600 -0.128 0.000 1.023 70 K CA -0.150 56.053 56.287 -0.141 0.000 1.127 70 K CB 0.672 33.096 32.500 -0.127 0.000 0.856 70 K HN -0.186 nan 8.250 nan 0.000 0.514 71 D N 0.054 120.355 120.400 -0.164 0.000 2.983 71 D HA -0.218 4.423 4.640 0.001 0.000 0.225 71 D C -0.939 175.397 176.300 0.060 0.000 1.174 71 D CA 0.902 54.888 54.000 -0.022 0.000 0.831 71 D CB -1.456 39.391 40.800 0.079 0.000 1.104 71 D HN 0.366 nan 8.370 nan 0.000 0.421 72 Y N -2.753 117.525 120.300 -0.036 0.000 3.589 72 Y HA -0.268 4.283 4.550 0.001 0.000 0.218 72 Y C 0.344 176.214 175.900 -0.049 0.000 1.234 72 Y CA 0.546 58.609 58.100 -0.060 0.000 1.576 72 Y CB -1.455 36.952 38.460 -0.089 0.000 1.487 72 Y HN 0.335 nan 8.280 nan 0.000 0.616 73 L N 0.261 121.490 121.223 0.010 0.000 2.436 73 L HA 0.356 4.697 4.340 0.001 0.000 0.268 73 L C 0.129 176.964 176.870 -0.059 0.000 0.974 73 L CA -1.132 53.680 54.840 -0.047 0.000 0.826 73 L CB 2.148 44.097 42.059 -0.183 0.000 1.291 73 L HN 0.047 nan 8.230 nan 0.000 0.406 74 K N 4.477 124.852 120.400 -0.042 0.000 2.416 74 K HA 0.239 4.559 4.320 0.001 0.000 0.283 74 K C -2.304 174.269 176.600 -0.045 0.000 1.037 74 K CA -1.260 55.007 56.287 -0.033 0.000 0.995 74 K CB 0.809 33.299 32.500 -0.016 0.000 0.938 74 K HN 0.182 nan 8.250 nan 0.000 0.475 75 P HA -0.002 nan 4.420 nan 0.000 0.268 75 P C -1.044 176.254 177.300 -0.003 0.000 1.205 75 P CA 0.199 63.288 63.100 -0.018 0.000 0.771 75 P CB 0.435 32.131 31.700 -0.007 0.000 0.858 76 D N -0.790 119.618 120.400 0.015 0.000 2.882 76 D HA -0.183 4.458 4.640 0.001 0.000 0.229 76 D C -0.050 176.260 176.300 0.017 0.000 1.167 76 D CA 1.086 55.101 54.000 0.026 0.000 0.759 76 D CB -1.385 39.429 40.800 0.023 0.000 1.088 76 D HN 0.459 nan 8.370 nan 0.000 0.425 77 D N 0.347 120.748 120.400 0.002 0.000 2.412 77 D HA 0.032 4.673 4.640 0.001 0.000 0.257 77 D C 1.274 177.585 176.300 0.018 0.000 1.217 77 D CA 0.686 54.687 54.000 0.002 0.000 0.897 77 D CB 0.700 41.490 40.800 -0.017 0.000 1.132 77 D HN 0.151 nan 8.370 nan 0.000 0.493 78 S N 3.992 119.705 115.700 0.021 0.000 2.555 78 S HA -0.070 4.401 4.470 0.001 0.000 0.230 78 S C 1.482 176.101 174.600 0.033 0.000 0.978 78 S CA 0.400 58.617 58.200 0.028 0.000 0.934 78 S CB 0.084 63.299 63.200 0.025 0.000 0.766 78 S HN 0.495 nan 8.310 nan 0.000 0.533 79 R N 0.279 120.798 120.500 0.032 0.000 2.210 79 R HA 0.237 4.578 4.340 0.001 0.000 0.203 79 R C -0.136 176.194 176.300 0.050 0.000 1.010 79 R CA 0.256 56.381 56.100 0.042 0.000 1.008 79 R CB 0.025 30.349 30.300 0.041 0.000 0.923 79 R HN 0.294 nan 8.270 nan 0.000 0.469 80 V N 2.174 122.109 119.914 0.036 0.000 2.439 80 V HA 0.017 4.137 4.120 0.001 0.000 0.271 80 V C 1.463 177.572 176.094 0.025 0.000 1.040 80 V CA 0.222 62.535 62.300 0.021 0.000 1.002 80 V CB 0.946 32.774 31.823 0.008 0.000 1.000 80 V HN 0.193 nan 8.190 nan 0.000 0.477 81 I N 3.726 124.282 120.570 -0.022 0.000 2.233 81 I HA 0.103 4.274 4.170 0.001 0.000 0.243 81 I C 1.129 177.207 176.117 -0.065 0.000 1.093 81 I CA 1.524 62.777 61.300 -0.079 0.000 1.380 81 I CB 0.075 37.949 38.000 -0.211 0.000 1.067 81 I HN 0.736 nan 8.210 nan 0.000 0.413 82 A N -0.496 122.300 122.820 -0.041 0.000 2.605 82 A HA 0.689 5.009 4.320 0.001 0.000 0.294 82 A C -1.434 176.265 177.584 0.191 0.000 1.062 82 A CA -0.461 51.657 52.037 0.135 0.000 0.682 82 A CB 0.879 20.020 19.000 0.235 0.000 1.278 82 A HN 0.471 nan 8.150 nan 0.000 0.410 83 H N -1.562 117.631 119.070 0.204 0.000 3.094 83 H HA 0.732 5.288 4.556 0.001 0.000 0.346 83 H C -0.180 175.324 175.328 0.294 0.000 1.238 83 H CA -0.121 55.997 56.048 0.116 0.000 1.209 83 H CB 0.736 30.462 29.762 -0.061 0.000 1.911 83 H HN 0.910 nan 8.280 nan 0.000 0.540 84 T N -0.436 114.349 114.554 0.385 0.000 2.833 84 T HA 0.458 4.808 4.350 0.001 0.000 0.292 84 T C 0.158 175.031 174.700 0.288 0.000 1.031 84 T CA -1.060 61.185 62.100 0.242 0.000 0.937 84 T CB 0.819 69.880 68.868 0.322 0.000 1.256 84 T HN 0.677 nan 8.240 nan 0.000 0.551 85 K N -0.447 120.087 120.400 0.223 0.000 2.127 85 K HA 0.555 4.875 4.320 0.001 0.000 0.240 85 K C -0.656 176.098 176.600 0.257 0.000 1.024 85 K CA -0.912 55.516 56.287 0.234 0.000 0.918 85 K CB 0.403 32.999 32.500 0.160 0.000 1.108 85 K HN 0.382 nan 8.250 nan 0.000 0.485 86 L N 2.902 124.271 121.223 0.242 0.000 2.281 86 L HA 0.340 4.680 4.340 0.001 0.000 0.285 86 L C -0.550 176.456 176.870 0.227 0.000 1.074 86 L CA 0.040 55.042 54.840 0.271 0.000 0.817 86 L CB 0.164 42.401 42.059 0.298 0.000 1.168 86 L HN 0.515 nan 8.230 nan 0.000 0.434 87 I N 1.569 122.285 120.570 0.244 0.000 2.797 87 I HA 0.907 5.077 4.170 0.001 0.000 0.307 87 I C 0.244 176.468 176.117 0.179 0.000 1.033 87 I CA -0.751 60.665 61.300 0.193 0.000 1.071 87 I CB 1.895 40.015 38.000 0.199 0.000 1.255 87 I HN 0.598 nan 8.210 nan 0.000 0.445 88 G N 1.607 110.436 108.800 0.048 0.000 2.552 88 G HA2 0.476 4.437 3.960 0.001 0.000 0.318 88 G HA3 0.476 4.437 3.960 0.001 0.000 0.318 88 G C -0.419 174.204 174.900 -0.461 0.000 1.240 88 G CA -0.576 44.441 45.100 -0.139 0.000 1.002 88 G HN 0.929 nan 8.290 nan 0.000 0.493 89 S N -1.264 113.917 115.700 -0.864 0.000 2.552 89 S HA 0.393 4.863 4.470 0.001 0.000 0.289 89 S C 1.443 175.883 174.600 -0.268 0.000 1.304 89 S CA 0.690 58.410 58.200 -0.799 0.000 1.063 89 S CB 0.813 63.700 63.200 -0.521 0.000 0.848 89 S HN 2.478 nan 8.310 nan 0.000 0.499 90 G N 1.856 110.583 108.800 -0.122 0.000 2.253 90 G HA2 -0.230 3.731 3.960 0.001 0.000 0.251 90 G HA3 -0.230 3.731 3.960 0.001 0.000 0.251 90 G C -0.128 174.768 174.900 -0.008 0.000 0.998 90 G CA 0.272 45.349 45.100 -0.039 0.000 0.621 90 G HN 0.811 nan 8.290 nan 0.000 0.524 91 E N 0.060 120.258 120.200 -0.003 0.000 2.314 91 E HA 0.658 5.009 4.350 0.001 0.000 0.262 91 E C -0.011 176.633 176.600 0.073 0.000 1.093 91 E CA -0.393 56.027 56.400 0.033 0.000 0.908 91 E CB 1.259 30.982 29.700 0.038 0.000 1.091 91 E HN 0.231 nan 8.360 nan 0.000 0.425 92 K N 0.695 121.134 120.400 0.065 0.000 2.512 92 K HA 0.422 4.742 4.320 0.001 0.000 0.263 92 K C -2.046 174.591 176.600 0.060 0.000 0.966 92 K CA -0.487 55.840 56.287 0.066 0.000 0.851 92 K CB 1.986 34.507 32.500 0.036 0.000 1.395 92 K HN 0.375 nan 8.250 nan 0.000 0.440 93 D N -0.026 120.407 120.400 0.056 0.000 2.706 93 D HA 0.498 5.139 4.640 0.001 0.000 0.225 93 D C -1.716 174.590 176.300 0.010 0.000 1.241 93 D CA -0.201 53.827 54.000 0.046 0.000 0.784 93 D CB 2.048 42.902 40.800 0.089 0.000 1.521 93 D HN 0.438 nan 8.370 nan 0.000 0.461 94 S N 0.298 115.988 115.700 -0.016 0.000 2.570 94 S HA 0.795 5.265 4.470 0.001 0.000 0.286 94 S C -1.543 173.030 174.600 -0.045 0.000 1.099 94 S CA -0.742 57.419 58.200 -0.067 0.000 0.913 94 S CB 2.053 65.197 63.200 -0.092 0.000 1.085 94 S HN 0.427 nan 8.310 nan 0.000 0.480 95 V N 2.186 122.061 119.914 -0.066 0.000 2.668 95 V HA 0.671 4.791 4.120 0.001 0.000 0.304 95 V C -1.167 174.922 176.094 -0.009 0.000 1.071 95 V CA -0.043 62.258 62.300 0.002 0.000 0.894 95 V CB 1.992 33.879 31.823 0.106 0.000 1.008 95 V HN 0.919 nan 8.190 nan 0.000 0.425 96 T N 8.123 122.677 114.554 -0.001 0.000 2.797 96 T HA 0.760 5.111 4.350 0.001 0.000 0.279 96 T C -0.806 173.926 174.700 0.054 0.000 0.991 96 T CA -0.104 61.953 62.100 -0.072 0.000 0.979 96 T CB 0.931 69.731 68.868 -0.113 0.000 0.943 96 T HN 0.727 nan 8.240 nan 0.000 0.444 97 F N -0.326 119.642 119.950 0.030 0.000 2.603 97 F HA 0.733 5.260 4.527 0.001 0.000 0.317 97 F C -0.751 175.072 175.800 0.038 0.000 1.066 97 F CA -1.545 56.480 58.000 0.041 0.000 0.941 97 F CB 0.790 39.830 39.000 0.066 0.000 1.291 97 F HN 0.207 nan 8.300 nan 0.000 0.472 98 D N 1.515 122.060 120.400 0.241 0.000 2.350 98 D HA 0.202 4.843 4.640 0.001 0.000 0.249 98 D C 1.154 177.603 176.300 0.248 0.000 1.119 98 D CA -0.248 53.834 54.000 0.136 0.000 0.886 98 D CB 2.120 42.985 40.800 0.108 0.000 1.195 98 D HN 0.465 nan 8.370 nan 0.000 0.437 99 V N 1.915 121.891 119.914 0.103 0.000 2.809 99 V HA -0.194 3.926 4.120 0.001 0.000 0.256 99 V C 2.236 178.384 176.094 0.090 0.000 1.080 99 V CA 1.804 64.170 62.300 0.110 0.000 1.102 99 V CB -0.571 31.261 31.823 0.014 0.000 0.705 99 V HN 0.628 nan 8.190 nan 0.000 0.475 100 S N -0.268 115.478 115.700 0.077 0.000 2.547 100 S HA -0.127 4.343 4.470 0.001 0.000 0.235 100 S C 1.615 176.256 174.600 0.068 0.000 0.980 100 S CA 0.829 59.066 58.200 0.061 0.000 0.941 100 S CB -0.446 62.785 63.200 0.051 0.000 0.763 100 S HN 0.625 nan 8.310 nan 0.000 0.532 101 K N 0.548 120.999 120.400 0.086 0.000 2.487 101 K HA 0.285 4.606 4.320 0.001 0.000 0.192 101 K C -0.340 176.278 176.600 0.030 0.000 1.027 101 K CA 0.183 56.508 56.287 0.064 0.000 1.054 101 K CB -0.088 32.452 32.500 0.065 0.000 0.824 101 K HN 0.452 nan 8.250 nan 0.000 0.510 102 L N 1.235 122.466 121.223 0.013 0.000 2.362 102 L HA 0.365 4.706 4.340 0.001 0.000 0.275 102 L C -0.542 176.390 176.870 0.105 0.000 0.998 102 L CA -0.965 53.858 54.840 -0.027 0.000 0.820 102 L CB 1.862 43.752 42.059 -0.283 0.000 1.270 102 L HN -0.174 nan 8.230 nan 0.000 0.415 103 K N 1.834 122.377 120.400 0.238 0.000 2.098 103 K HA 0.328 4.649 4.320 0.001 0.000 0.261 103 K C -0.339 176.366 176.600 0.175 0.000 0.987 103 K CA -0.737 55.650 56.287 0.166 0.000 0.916 103 K CB 1.470 34.055 32.500 0.143 0.000 1.039 103 K HN 0.602 nan 8.250 nan 0.000 0.455 104 E N 0.106 120.370 120.200 0.105 0.000 2.366 104 E HA 0.292 4.642 4.350 0.001 0.000 0.266 104 E C 0.252 176.898 176.600 0.077 0.000 1.051 104 E CA -0.607 55.848 56.400 0.091 0.000 0.884 104 E CB 0.677 30.411 29.700 0.057 0.000 1.006 104 E HN 0.702 nan 8.360 nan 0.000 0.417 105 G N 1.578 110.417 108.800 0.066 0.000 2.212 105 G HA2 -0.312 3.649 3.960 0.001 0.000 0.255 105 G HA3 -0.312 3.649 3.960 0.001 0.000 0.255 105 G C -0.259 174.642 174.900 0.001 0.000 1.062 105 G CA 0.464 45.583 45.100 0.031 0.000 0.815 105 G HN 0.714 nan 8.290 nan 0.000 0.497 106 E N -0.707 119.487 120.200 -0.011 0.000 2.343 106 E HA 0.490 4.841 4.350 0.001 0.000 0.278 106 E C -0.703 175.725 176.600 -0.287 0.000 0.910 106 E CA -0.864 55.432 56.400 -0.174 0.000 0.757 106 E CB 1.078 30.639 29.700 -0.232 0.000 1.218 106 E HN 0.028 nan 8.360 nan 0.000 0.435 107 Q N 2.517 122.108 119.800 -0.347 0.000 2.278 107 Q HA 0.293 4.633 4.340 0.001 0.000 0.257 107 Q C -1.449 174.302 176.000 -0.415 0.000 0.928 107 Q CA -0.110 55.546 55.803 -0.245 0.000 0.932 107 Q CB 0.892 29.558 28.738 -0.118 0.000 1.221 107 Q HN 0.467 nan 8.270 nan 0.000 0.434 108 Y N 1.311 121.642 120.300 0.051 0.000 2.549 108 Y HA 0.559 5.110 4.550 0.001 0.000 0.339 108 Y C 0.394 176.363 175.900 0.115 0.000 1.053 108 Y CA -0.874 57.271 58.100 0.075 0.000 1.105 108 Y CB 1.588 40.092 38.460 0.073 0.000 1.258 108 Y HN 0.343 nan 8.280 nan 0.000 0.478 109 M N 2.934 122.722 119.600 0.314 0.000 2.446 109 M HA 0.403 4.883 4.480 0.001 0.000 0.294 109 M C -1.356 175.187 176.300 0.406 0.000 1.158 109 M CA -0.695 54.775 55.300 0.284 0.000 0.899 109 M CB 2.179 34.886 32.600 0.179 0.000 1.687 109 M HN 0.662 nan 8.290 nan 0.000 0.455 110 F N 1.453 121.546 119.950 0.239 0.000 2.507 110 F HA 0.982 5.510 4.527 0.001 0.000 0.327 110 F C -1.041 174.834 175.800 0.124 0.000 1.068 110 F CA -1.068 56.903 58.000 -0.048 0.000 0.965 110 F CB 1.316 40.466 39.000 0.250 0.000 1.192 110 F HN 0.553 nan 8.300 nan 0.000 0.476 111 F N 0.255 120.172 119.950 -0.054 0.000 2.799 111 F HA 0.507 5.034 4.527 0.001 0.000 0.316 111 F C -1.816 174.110 175.800 0.210 0.000 1.155 111 F CA -1.949 56.123 58.000 0.119 0.000 0.916 111 F CB 0.239 39.224 39.000 -0.024 0.000 1.294 111 F HN 0.882 nan 8.300 nan 0.000 0.447 112 C N 1.853 121.431 119.300 0.464 0.000 2.341 112 C HA 0.664 5.125 4.460 0.001 0.000 0.338 112 C C 1.417 176.604 174.990 0.327 0.000 1.257 112 C CA 0.633 59.856 59.018 0.342 0.000 1.883 112 C CB 0.737 28.628 27.740 0.252 0.000 2.334 112 C HN 1.098 nan 8.230 nan 0.000 0.524 113 T N 2.035 116.740 114.554 0.251 0.000 3.107 113 T HA 0.154 4.505 4.350 0.001 0.000 0.249 113 T C 0.317 175.022 174.700 0.008 0.000 1.096 113 T CA -0.152 62.061 62.100 0.188 0.000 1.012 113 T CB -0.332 68.646 68.868 0.183 0.000 0.977 113 T HN 0.623 nan 8.240 nan 0.000 0.527 114 F N 3.795 123.623 119.950 -0.203 0.000 2.607 114 F HA 0.300 4.827 4.527 0.001 0.000 0.374 114 F C -2.257 173.192 175.800 -0.585 0.000 1.104 114 F CA -2.291 55.329 58.000 -0.633 0.000 1.296 114 F CB 0.347 38.888 39.000 -0.765 0.000 1.085 114 F HN -0.034 nan 8.300 nan 0.000 0.584 115 P HA 0.059 nan 4.420 nan 0.000 0.257 115 P C 0.462 177.739 177.300 -0.039 0.000 1.162 115 P CA 1.941 64.808 63.100 -0.388 0.000 0.762 115 P CB 0.176 31.551 31.700 -0.542 0.000 0.753 116 G N 2.521 111.341 108.800 0.034 0.000 2.267 116 G HA2 -0.353 3.608 3.960 0.001 0.000 0.257 116 G HA3 -0.353 3.608 3.960 0.001 0.000 0.257 116 G C 1.158 176.188 174.900 0.217 0.000 0.998 116 G CA 0.289 45.465 45.100 0.127 0.000 0.620 116 G HN 0.665 nan 8.290 nan 0.000 0.529 117 H N 1.093 120.201 119.070 0.062 0.000 2.428 117 H HA -0.024 4.533 4.556 0.001 0.000 0.296 117 H C 2.961 178.286 175.328 -0.005 0.000 1.062 117 H CA 1.354 57.420 56.048 0.030 0.000 1.350 117 H CB 0.089 29.896 29.762 0.076 0.000 1.403 117 H HN 0.653 nan 8.280 nan 0.000 0.533 118 S N 1.112 116.901 115.700 0.149 0.000 2.419 118 S HA -0.160 4.310 4.470 0.001 0.000 0.235 118 S C 2.370 176.977 174.600 0.012 0.000 1.019 118 S CA 0.680 58.930 58.200 0.083 0.000 0.982 118 S CB -0.300 62.921 63.200 0.035 0.000 0.789 118 S HN 0.445 nan 8.310 nan 0.000 0.490 119 A N 2.024 124.846 122.820 0.004 0.000 1.908 119 A HA 0.012 4.333 4.320 0.001 0.000 0.218 119 A C 2.237 179.802 177.584 -0.031 0.000 1.181 119 A CA 1.614 53.639 52.037 -0.021 0.000 0.627 119 A CB -0.519 18.473 19.000 -0.014 0.000 0.818 119 A HN 0.492 nan 8.150 nan 0.000 0.445 120 L N -1.795 119.401 121.223 -0.044 0.000 2.189 120 L HA 0.225 4.565 4.340 0.001 0.000 0.199 120 L C 1.158 177.984 176.870 -0.073 0.000 1.074 120 L CA 0.770 55.567 54.840 -0.072 0.000 0.783 120 L CB -1.275 40.709 42.059 -0.125 0.000 0.955 120 L HN 0.372 nan 8.230 nan 0.000 0.460 121 M N 2.804 122.338 119.600 -0.111 0.000 2.725 121 M HA 0.182 4.662 4.480 0.001 0.000 0.322 121 M C -0.252 176.154 176.300 0.176 0.000 1.393 121 M CA 0.195 55.413 55.300 -0.137 0.000 1.452 121 M CB -0.032 32.193 32.600 -0.626 0.000 1.242 121 M HN 0.059 nan 8.290 nan 0.000 0.487 122 K N 1.595 122.079 120.400 0.141 0.000 2.587 122 K HA 0.882 5.203 4.320 0.001 0.000 0.276 122 K C -1.382 175.011 176.600 -0.346 0.000 0.956 122 K CA -0.639 55.613 56.287 -0.059 0.000 0.857 122 K CB 1.609 34.089 32.500 -0.034 0.000 1.431 122 K HN 0.527 nan 8.250 nan 0.000 0.420 123 G N 0.085 108.389 108.800 -0.826 0.000 2.608 123 G HA2 0.537 4.498 3.960 0.001 0.000 0.291 123 G HA3 0.537 4.498 3.960 0.001 0.000 0.291 123 G C -1.375 173.316 174.900 -0.350 0.000 1.425 123 G CA -0.335 44.360 45.100 -0.676 0.000 0.787 123 G HN 0.907 nan 8.290 nan 0.000 0.484 124 T N -1.685 112.919 114.554 0.084 0.000 2.902 124 T HA 0.728 5.079 4.350 0.001 0.000 0.283 124 T C -0.394 174.539 174.700 0.389 0.000 1.009 124 T CA -0.650 61.574 62.100 0.207 0.000 1.051 124 T CB 1.863 70.812 68.868 0.135 0.000 0.999 124 T HN 0.745 nan 8.240 nan 0.000 0.474 125 L N 1.755 123.196 121.223 0.363 0.000 2.362 125 L HA 0.757 5.098 4.340 0.001 0.000 0.275 125 L C -0.461 176.542 176.870 0.223 0.000 0.998 125 L CA -0.251 54.760 54.840 0.284 0.000 0.820 125 L CB 2.184 44.408 42.059 0.276 0.000 1.270 125 L HN 0.994 nan 8.230 nan 0.000 0.415 126 T N 4.490 119.116 114.554 0.121 0.000 2.916 126 T HA 0.473 4.824 4.350 0.001 0.000 0.305 126 T C -0.565 174.152 174.700 0.028 0.000 1.119 126 T CA -0.506 61.664 62.100 0.117 0.000 1.008 126 T CB 1.074 70.007 68.868 0.108 0.000 1.129 126 T HN 0.495 nan 8.240 nan 0.000 0.480 127 L N 3.087 124.335 121.223 0.042 0.000 2.464 127 L HA 0.593 4.934 4.340 0.001 0.000 0.264 127 L C 0.089 176.966 176.870 0.010 0.000 1.199 127 L CA -0.302 54.537 54.840 -0.002 0.000 0.818 127 L CB 0.960 43.035 42.059 0.026 0.000 1.102 127 L HN 0.599 nan 8.230 nan 0.000 0.473 128 K N 0.000 120.400 120.400 -0.001 0.000 2.780 128 K HA 0.000 4.321 4.320 0.001 0.000 0.191 128 K CA 0.000 56.293 56.287 0.011 0.000 0.838 128 K CB 0.000 32.506 32.500 0.010 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543