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 1nzr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNMVL 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 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 2 E N 1.594 121.753 120.200 -0.069 0.000 2.044 2 E HA 0.201 nan 4.350 nan 0.000 0.282 2 E C 0.247 176.773 176.600 -0.125 0.000 1.031 2 E CA -0.722 55.638 56.400 -0.066 0.000 0.824 2 E CB 0.364 30.028 29.700 -0.060 0.000 1.076 2 E HN 0.184 8.496 8.360 -0.079 0.000 0.395 3 c N 3.566 122.107 118.600 -0.099 0.000 4.259 3 c HA -0.349 nan 4.570 nan 0.000 0.294 3 c C -1.627 172.029 174.090 -0.724 0.000 1.459 3 c CA 0.560 56.768 56.329 -0.202 0.000 2.016 3 c CB -2.474 39.954 42.510 -0.136 0.000 1.274 3 c HN 0.851 9.073 8.230 -0.013 0.000 0.792 4 S N -3.273 112.002 115.700 -0.709 0.000 2.570 4 S HA 0.710 nan 4.470 nan 0.000 0.270 4 S C -2.491 171.818 174.600 -0.484 0.000 1.149 4 S CA -0.918 56.786 58.200 -0.827 0.000 0.837 4 S CB 2.606 65.541 63.200 -0.441 0.000 1.124 4 S HN -0.732 7.321 8.310 -0.388 0.024 0.465 5 V N 0.473 120.180 119.914 -0.346 0.000 2.709 5 V HA 0.395 nan 4.120 nan 0.000 0.308 5 V C -2.584 173.441 176.094 -0.114 0.000 1.062 5 V CA -1.630 60.600 62.300 -0.118 0.000 0.901 5 V CB 4.055 35.900 31.823 0.036 0.000 1.003 5 V HN 0.676 8.625 8.190 -0.401 0.000 0.425 6 D N 7.509 127.862 120.400 -0.079 0.000 2.232 6 D HA 0.704 nan 4.640 nan 0.000 0.242 6 D C -1.349 174.921 176.300 -0.050 0.000 1.093 6 D CA 0.172 54.137 54.000 -0.059 0.000 0.845 6 D CB 0.848 41.625 40.800 -0.039 0.000 1.124 6 D HN 0.046 8.377 8.370 -0.064 0.000 0.467 7 I N 3.367 123.908 120.570 -0.048 0.000 2.934 7 I HA 0.535 nan 4.170 nan 0.000 0.306 7 I C -2.542 173.596 176.117 0.034 0.000 1.110 7 I CA -2.345 58.930 61.300 -0.042 0.000 1.019 7 I CB 3.877 41.775 38.000 -0.170 0.000 1.227 7 I HN 0.664 8.851 8.210 -0.038 0.000 0.434 8 Q N 3.268 123.123 119.800 0.093 0.000 2.347 8 Q HA 0.566 nan 4.340 nan 0.000 0.271 8 Q C -1.434 174.662 176.000 0.160 0.000 1.064 8 Q CA -1.329 54.543 55.803 0.116 0.000 0.800 8 Q CB 5.066 33.853 28.738 0.082 0.000 1.304 8 Q HN 0.448 9.098 8.270 0.104 -0.319 0.438 9 G N 2.513 111.355 108.800 0.071 0.000 2.370 9 G HA2 0.550 nan 3.960 nan 0.000 0.317 9 G HA3 0.550 nan 3.960 nan 0.000 0.317 9 G C -2.398 172.356 174.900 -0.243 0.000 1.162 9 G CA -1.064 43.893 45.100 -0.238 0.000 0.922 9 G HN 0.739 9.084 8.290 0.091 0.000 0.454 10 N N 3.508 122.097 118.700 -0.185 0.000 2.563 10 N HA 0.173 nan 4.740 nan 0.000 0.288 10 N C 0.863 176.413 175.510 0.066 0.000 1.246 10 N CA -2.049 50.993 53.050 -0.012 0.000 0.946 10 N CB 1.982 40.477 38.487 0.013 0.000 1.213 10 N HN -0.032 8.194 8.380 -0.256 0.000 0.578 11 D N -2.571 117.903 120.400 0.123 0.000 2.363 11 D HA -0.044 nan 4.640 nan 0.000 0.226 11 D C 0.449 176.755 176.300 0.011 0.000 1.020 11 D CA 2.566 56.627 54.000 0.101 0.000 0.892 11 D CB -1.138 39.711 40.800 0.082 0.000 0.900 11 D HN 0.322 8.762 8.370 0.116 0.000 0.531 12 Q N -1.974 117.814 119.800 -0.019 0.000 2.320 12 Q HA 0.029 nan 4.340 nan 0.000 0.201 12 Q C -0.474 175.457 176.000 -0.116 0.000 0.910 12 Q CA -1.075 54.695 55.803 -0.054 0.000 0.946 12 Q CB -0.113 28.602 28.738 -0.039 0.000 1.062 12 Q HN -0.187 8.307 8.270 -0.009 -0.229 0.503 13 M N -3.183 116.319 119.600 -0.164 0.000 2.347 13 M HA -0.542 nan 4.480 nan 0.000 0.198 13 M C -1.291 174.831 176.300 -0.297 0.000 0.549 13 M CA 1.472 56.591 55.300 -0.301 0.000 0.481 13 M CB -2.328 30.037 32.600 -0.391 0.000 1.393 13 M HN -0.568 7.580 8.290 -0.097 0.084 0.905 14 Q N -3.636 115.982 119.800 -0.304 0.000 2.359 14 Q HA 0.342 nan 4.340 nan 0.000 0.274 14 Q C -1.727 174.136 176.000 -0.229 0.000 1.074 14 Q CA -1.999 53.672 55.803 -0.219 0.000 0.810 14 Q CB 4.220 32.905 28.738 -0.089 0.000 1.342 14 Q HN -0.722 7.491 8.270 -0.299 -0.123 0.427 15 F N 1.198 121.106 119.950 -0.070 0.000 2.399 15 F HA 0.373 nan 4.527 nan 0.000 0.328 15 F C 0.425 176.232 175.800 0.011 0.000 1.084 15 F CA -1.092 56.890 58.000 -0.029 0.000 1.053 15 F CB 1.363 40.425 39.000 0.102 0.000 1.209 15 F HN 0.259 8.606 8.300 0.079 0.000 0.502 16 N N -0.849 117.983 118.700 0.221 0.000 2.521 16 N HA -0.152 nan 4.740 nan 0.000 0.188 16 N C -0.689 174.898 175.510 0.129 0.000 1.146 16 N CA 0.615 53.743 53.050 0.130 0.000 0.893 16 N CB 0.275 38.813 38.487 0.086 0.000 0.975 16 N HN 0.245 8.768 8.380 0.237 0.000 0.451 17 T N -2.013 112.647 114.554 0.177 0.000 2.868 17 T HA 0.288 nan 4.350 nan 0.000 0.306 17 T C -1.930 172.949 174.700 0.299 0.000 1.224 17 T CA -0.200 62.001 62.100 0.169 0.000 1.012 17 T CB 1.151 70.075 68.868 0.094 0.000 1.221 17 T HN -0.346 7.988 8.240 0.246 0.054 0.499 18 N N 0.432 119.289 118.700 0.261 0.000 2.305 18 N HA 0.114 nan 4.740 nan 0.000 0.248 18 N C -2.283 173.358 175.510 0.217 0.000 1.290 18 N CA -0.089 53.104 53.050 0.240 0.000 0.873 18 N CB 1.263 39.813 38.487 0.106 0.000 1.261 18 N HN 0.188 8.680 8.380 0.187 0.000 0.504 19 A N -0.240 122.763 122.820 0.306 0.000 2.485 19 A HA 0.463 nan 4.320 nan 0.000 0.285 19 A C -2.547 175.158 177.584 0.203 0.000 1.045 19 A CA 0.605 52.786 52.037 0.239 0.000 0.792 19 A CB 1.921 20.996 19.000 0.125 0.000 1.307 19 A HN -0.646 7.690 8.150 0.310 0.000 0.406 20 I N 3.603 124.294 120.570 0.202 0.000 2.404 20 I HA 0.183 nan 4.170 nan 0.000 0.293 20 I C -1.014 175.090 176.117 -0.023 0.000 0.992 20 I CA -1.108 60.203 61.300 0.020 0.000 1.149 20 I CB 2.602 40.520 38.000 -0.138 0.000 1.315 20 I HN 0.675 9.080 8.210 0.325 0.000 0.446 21 T N 7.651 122.174 114.554 -0.053 0.000 2.771 21 T HA 0.361 nan 4.350 nan 0.000 0.281 21 T C -0.754 173.827 174.700 -0.199 0.000 0.982 21 T CA -0.493 61.565 62.100 -0.070 0.000 0.978 21 T CB 0.653 69.518 68.868 -0.005 0.000 0.930 21 T HN 0.219 8.446 8.240 -0.021 0.000 0.447 22 V N 8.820 128.556 119.914 -0.297 0.000 2.435 22 V HA 0.245 nan 4.120 nan 0.000 0.290 22 V C -1.462 174.546 176.094 -0.143 0.000 1.030 22 V CA -1.738 60.294 62.300 -0.447 0.000 0.881 22 V CB 2.368 33.813 31.823 -0.629 0.000 0.983 22 V HN 0.938 8.906 8.190 -0.196 0.104 0.445 23 D N 4.524 124.906 120.400 -0.031 0.000 2.264 23 D HA 0.192 nan 4.640 nan 0.000 0.250 23 D C 1.066 177.361 176.300 -0.008 0.000 1.113 23 D CA -1.034 52.966 54.000 -0.001 0.000 0.871 23 D CB 1.557 42.376 40.800 0.032 0.000 1.167 23 D HN 0.384 8.780 8.370 0.044 0.000 0.447 24 K N 6.239 126.634 120.400 -0.008 0.000 2.160 24 K HA -0.325 nan 4.320 nan 0.000 0.206 24 K C 0.669 177.266 176.600 -0.004 0.000 1.047 24 K CA 3.157 59.440 56.287 -0.006 0.000 0.930 24 K CB -0.147 32.354 32.500 0.001 0.000 0.720 24 K HN 0.242 8.488 8.250 -0.006 0.000 0.450 25 S N -3.391 112.309 115.700 0.000 0.000 2.555 25 S HA -0.004 nan 4.470 nan 0.000 0.230 25 S C -0.191 174.405 174.600 -0.006 0.000 0.978 25 S CA 0.618 58.817 58.200 -0.002 0.000 0.934 25 S CB 0.171 63.371 63.200 0.000 0.000 0.766 25 S HN -0.175 8.298 8.310 0.003 -0.161 0.533 26 c N 1.518 120.116 118.600 -0.002 0.000 2.536 26 c HA 0.025 nan 4.570 nan 0.000 0.396 26 c C 0.507 174.577 174.090 -0.034 0.000 1.279 26 c CA 1.206 57.529 56.329 -0.010 0.000 2.148 26 c CB 0.768 43.298 42.510 0.034 0.000 2.584 26 c HN -0.091 7.953 8.230 0.001 0.186 0.579 27 K N 2.506 122.877 120.400 -0.047 0.000 2.076 27 K HA -0.107 nan 4.320 nan 0.000 0.204 27 K C -1.120 175.426 176.600 -0.090 0.000 1.051 27 K CA 2.104 58.358 56.287 -0.055 0.000 0.949 27 K CB 0.562 33.032 32.500 -0.050 0.000 0.726 27 K HN 0.519 8.741 8.250 -0.046 0.000 0.443 28 Q N -3.755 115.973 119.800 -0.120 0.000 2.423 28 Q HA 0.478 nan 4.340 nan 0.000 0.278 28 Q C -1.130 174.736 176.000 -0.223 0.000 1.097 28 Q CA -1.235 54.445 55.803 -0.204 0.000 0.809 28 Q CB 4.409 33.043 28.738 -0.175 0.000 1.391 28 Q HN -0.687 7.498 8.270 -0.098 0.026 0.428 29 F N 2.739 122.304 119.950 -0.640 0.000 2.529 29 F HA 0.342 nan 4.527 nan 0.000 0.320 29 F C -2.183 173.358 175.800 -0.432 0.000 1.118 29 F CA -1.323 56.351 58.000 -0.544 0.000 0.915 29 F CB 4.231 42.849 39.000 -0.637 0.000 1.161 29 F HN 0.635 8.504 8.300 -0.718 0.000 0.445 30 T N 8.506 122.613 114.554 -0.746 0.000 2.779 30 T HA 0.544 nan 4.350 nan 0.000 0.280 30 T C -1.884 172.586 174.700 -0.384 0.000 0.987 30 T CA -0.489 61.376 62.100 -0.393 0.000 0.966 30 T CB 1.142 69.822 68.868 -0.314 0.000 0.933 30 T HN 0.439 7.987 8.240 -1.154 0.000 0.442 31 V N 6.049 125.910 119.914 -0.089 0.000 2.513 31 V HA 0.542 nan 4.120 nan 0.000 0.299 31 V C -1.578 174.477 176.094 -0.065 0.000 1.035 31 V CA -1.434 60.836 62.300 -0.050 0.000 0.889 31 V CB 2.155 34.010 31.823 0.052 0.000 0.988 31 V HN 0.638 8.831 8.190 0.004 0.000 0.440 32 N N 5.609 124.263 118.700 -0.076 0.000 2.531 32 N HA 0.625 nan 4.740 nan 0.000 0.268 32 N C -2.506 172.989 175.510 -0.023 0.000 1.023 32 N CA -0.418 52.603 53.050 -0.047 0.000 0.896 32 N CB 2.697 41.149 38.487 -0.058 0.000 1.233 32 N HN 0.372 8.697 8.380 -0.092 0.000 0.512 33 L N 5.906 127.135 121.223 0.010 0.000 2.289 33 L HA 0.660 nan 4.340 nan 0.000 0.285 33 L C -2.379 174.541 176.870 0.084 0.000 1.049 33 L CA -1.609 53.262 54.840 0.053 0.000 0.804 33 L CB 2.243 44.355 42.059 0.089 0.000 1.195 33 L HN 0.869 9.106 8.230 0.013 0.000 0.428 34 S N 5.920 121.684 115.700 0.107 0.000 2.667 34 S HA 0.674 nan 4.470 nan 0.000 0.292 34 S C -1.968 172.752 174.600 0.199 0.000 1.126 34 S CA -1.049 57.229 58.200 0.130 0.000 0.881 34 S CB 2.911 66.165 63.200 0.089 0.000 1.132 34 S HN 0.206 8.579 8.310 0.105 0.000 0.492 35 H N 1.120 120.248 119.070 0.098 0.000 2.716 35 H HA 0.565 nan 4.556 nan 0.000 0.260 35 H C -2.497 172.875 175.328 0.074 0.000 1.280 35 H CA -3.009 53.111 56.048 0.120 0.000 1.506 35 H CB 1.582 31.416 29.762 0.121 0.000 1.514 35 H HN -0.035 8.381 8.280 0.226 0.000 0.502 36 P HA 0.007 nan 4.420 nan 0.000 0.268 36 P C -1.035 176.398 177.300 0.222 0.000 1.205 36 P CA 0.667 63.871 63.100 0.174 0.000 0.771 36 P CB 0.745 32.513 31.700 0.113 0.000 0.858 37 G N 0.684 109.547 108.800 0.104 0.000 2.298 37 G HA2 -0.205 nan 3.960 nan 0.000 0.309 37 G HA3 -0.205 nan 3.960 nan 0.000 0.309 37 G C -1.693 173.201 174.900 -0.009 0.000 1.279 37 G CA -0.297 44.844 45.100 0.069 0.000 1.042 37 G HN -0.300 8.028 8.290 0.064 0.000 0.480 38 N N -0.537 118.147 118.700 -0.027 0.000 2.168 38 N HA 0.162 nan 4.740 nan 0.000 0.216 38 N C -0.332 175.127 175.510 -0.085 0.000 1.259 38 N CA -0.073 52.943 53.050 -0.056 0.000 0.902 38 N CB 2.121 40.592 38.487 -0.027 0.000 1.079 38 N HN 0.089 8.755 8.380 0.002 -0.285 0.507 39 L N 2.234 123.404 121.223 -0.089 0.000 2.397 39 L HA 0.233 nan 4.340 nan 0.000 0.271 39 L C -0.880 175.891 176.870 -0.165 0.000 1.148 39 L CA -1.621 53.164 54.840 -0.092 0.000 0.825 39 L CB -0.310 41.718 42.059 -0.052 0.000 1.117 39 L HN -0.621 7.977 8.230 -0.063 -0.406 0.456 40 P HA 0.048 nan 4.420 nan 0.000 0.274 40 P C 0.205 177.423 177.300 -0.138 0.000 1.260 40 P CA -0.886 62.142 63.100 -0.120 0.000 0.793 40 P CB 0.858 32.523 31.700 -0.058 0.000 1.048 41 K N 0.456 120.796 120.400 -0.099 0.000 2.032 41 K HA -0.425 nan 4.320 nan 0.000 0.209 41 K C 1.521 178.108 176.600 -0.021 0.000 1.048 41 K CA 4.113 60.358 56.287 -0.070 0.000 0.927 41 K CB -0.245 32.264 32.500 0.015 0.000 0.712 41 K HN 0.587 8.790 8.250 -0.078 0.000 0.441 42 N N -6.044 112.704 118.700 0.080 0.000 2.585 42 N HA -0.184 nan 4.740 nan 0.000 0.188 42 N C 0.743 176.382 175.510 0.215 0.000 1.102 42 N CA 2.213 55.395 53.050 0.219 0.000 0.920 42 N CB -0.499 38.080 38.487 0.152 0.000 0.963 42 N HN -0.019 8.391 8.380 0.050 0.000 0.447 43 V N -3.867 116.038 119.914 -0.016 0.000 3.250 43 V HA 0.169 nan 4.120 nan 0.000 0.240 43 V C -0.021 175.923 176.094 -0.249 0.000 1.275 43 V CA 1.197 63.489 62.300 -0.012 0.000 1.206 43 V CB 1.371 33.191 31.823 -0.005 0.000 0.976 43 V HN -0.529 7.417 8.190 -0.108 0.179 0.467 44 M N -0.058 119.293 119.600 -0.415 0.000 3.189 44 M HA 0.320 nan 4.480 nan 0.000 0.365 44 M C -1.457 174.414 176.300 -0.714 0.000 1.447 44 M CA -1.985 53.049 55.300 -0.443 0.000 0.739 44 M CB 1.160 33.681 32.600 -0.131 0.000 1.411 44 M HN 0.242 8.341 8.290 -0.320 0.000 0.494 45 G N 0.443 108.556 108.800 -1.146 0.000 2.491 45 G HA2 -0.051 nan 3.960 nan 0.000 0.238 45 G HA3 -0.051 nan 3.960 nan 0.000 0.238 45 G C -0.975 173.636 174.900 -0.482 0.000 1.277 45 G CA 0.327 45.068 45.100 -0.598 0.000 0.851 45 G HN -0.341 6.931 8.290 -1.696 0.000 0.573 46 H N 2.770 121.877 119.070 0.060 0.000 2.771 46 H HA 0.416 nan 4.556 nan 0.000 0.361 46 H C -2.065 173.365 175.328 0.171 0.000 1.108 46 H CA -1.759 54.337 56.048 0.080 0.000 1.201 46 H CB 4.154 33.896 29.762 -0.033 0.000 1.681 46 H HN 0.441 8.657 8.280 0.071 0.106 0.534 47 N N 0.306 119.219 118.700 0.355 0.000 2.455 47 N HA 0.491 nan 4.740 nan 0.000 0.278 47 N C -1.844 173.855 175.510 0.314 0.000 1.291 47 N CA -1.345 51.874 53.050 0.283 0.000 0.780 47 N CB 3.042 41.664 38.487 0.225 0.000 1.520 47 N HN -0.077 8.534 8.380 0.385 0.000 0.486 48 M N 1.409 121.130 119.600 0.202 0.000 2.114 48 M HA 0.300 nan 4.480 nan 0.000 0.332 48 M C -1.911 174.379 176.300 -0.018 0.000 1.014 48 M CA -1.868 53.498 55.300 0.110 0.000 0.956 48 M CB 1.009 33.595 32.600 -0.023 0.000 1.551 48 M HN 0.450 8.838 8.290 0.163 0.000 0.427 49 V N 7.576 127.360 119.914 -0.217 0.000 2.555 49 V HA 0.692 nan 4.120 nan 0.000 0.302 49 V C -2.104 173.652 176.094 -0.564 0.000 1.038 49 V CA -1.358 60.702 62.300 -0.400 0.000 0.887 49 V CB 2.219 33.687 31.823 -0.591 0.000 0.991 49 V HN 0.997 9.029 8.190 -0.264 0.000 0.434 50 L N 7.028 128.070 121.223 -0.301 0.000 2.341 50 L HA 0.908 nan 4.340 nan 0.000 0.278 50 L C -2.450 174.418 176.870 -0.003 0.000 1.005 50 L CA -1.513 53.234 54.840 -0.155 0.000 0.818 50 L CB 3.188 45.103 42.059 -0.239 0.000 1.259 50 L HN 0.282 8.379 8.230 -0.222 0.000 0.418 51 S N 4.004 119.835 115.700 0.219 0.000 2.819 51 S HA 0.620 nan 4.470 nan 0.000 0.299 51 S C -1.325 173.489 174.600 0.356 0.000 1.192 51 S CA -1.672 56.690 58.200 0.270 0.000 0.847 51 S CB 2.673 66.062 63.200 0.316 0.000 1.224 51 S HN 0.336 8.838 8.310 0.320 0.000 0.537 52 T N -5.265 109.436 114.554 0.246 0.000 2.828 52 T HA 0.301 nan 4.350 nan 0.000 0.290 52 T C 1.057 175.784 174.700 0.046 0.000 1.019 52 T CA -1.144 60.993 62.100 0.061 0.000 1.031 52 T CB 0.999 69.839 68.868 -0.046 0.000 1.001 52 T HN 0.341 8.699 8.240 0.197 0.000 0.531 53 A N 1.760 124.555 122.820 -0.042 0.000 1.933 53 A HA -0.312 nan 4.320 nan 0.000 0.218 53 A C 0.976 178.532 177.584 -0.047 0.000 1.175 53 A CA 3.052 55.068 52.037 -0.035 0.000 0.628 53 A CB -0.606 18.356 19.000 -0.064 0.000 0.814 53 A HN 0.725 8.695 8.150 -0.138 0.097 0.444 54 A N -3.543 119.247 122.820 -0.051 0.000 1.969 54 A HA -0.178 nan 4.320 nan 0.000 0.218 54 A C 1.334 178.903 177.584 -0.025 0.000 1.169 54 A CA 2.480 54.492 52.037 -0.041 0.000 0.635 54 A CB -0.567 18.408 19.000 -0.041 0.000 0.810 54 A HN 0.195 8.302 8.150 -0.071 -0.000 0.445 55 D N -2.163 118.240 120.400 0.005 0.000 2.333 55 D HA 0.073 nan 4.640 nan 0.000 0.208 55 D C 1.604 177.911 176.300 0.011 0.000 0.984 55 D CA 1.545 55.560 54.000 0.024 0.000 0.873 55 D CB 0.429 41.270 40.800 0.068 0.000 0.935 55 D HN -0.626 7.652 8.370 0.020 0.104 0.521 56 M N 0.643 120.223 119.600 -0.034 0.000 2.147 56 M HA -0.584 nan 4.480 nan 0.000 0.253 56 M C 1.016 177.152 176.300 -0.273 0.000 1.075 56 M CA 4.710 59.861 55.300 -0.247 0.000 1.085 56 M CB 0.032 32.388 32.600 -0.406 0.000 1.305 56 M HN -0.624 7.664 8.290 -0.004 0.000 0.409 57 Q N -1.996 117.699 119.800 -0.176 0.000 2.084 57 Q HA -0.267 nan 4.340 nan 0.000 0.202 57 Q C 2.246 178.201 176.000 -0.074 0.000 0.978 57 Q CA 3.409 59.131 55.803 -0.135 0.000 0.844 57 Q CB -1.142 27.539 28.738 -0.095 0.000 0.898 57 Q HN 0.358 8.542 8.270 -0.144 0.000 0.426 58 G N -1.391 107.386 108.800 -0.038 0.000 2.422 58 G HA2 -0.292 nan 3.960 nan 0.000 0.218 58 G HA3 -0.292 nan 3.960 nan 0.000 0.218 58 G C 1.407 176.319 174.900 0.020 0.000 1.146 58 G CA 1.939 47.035 45.100 -0.006 0.000 0.769 58 G HN -0.499 7.768 8.290 -0.039 0.000 0.547 59 V N 2.734 122.675 119.914 0.045 0.000 2.358 59 V HA -0.367 nan 4.120 nan 0.000 0.246 59 V C 2.300 178.467 176.094 0.123 0.000 1.047 59 V CA 3.825 66.201 62.300 0.126 0.000 1.035 59 V CB -0.740 31.256 31.823 0.288 0.000 0.658 59 V HN -0.283 7.833 8.190 0.025 0.089 0.452 60 V N -0.637 119.295 119.914 0.030 0.000 2.244 60 V HA -0.473 nan 4.120 nan 0.000 0.244 60 V C 1.839 177.945 176.094 0.020 0.000 1.042 60 V CA 5.115 67.425 62.300 0.017 0.000 1.006 60 V CB -1.118 30.635 31.823 -0.116 0.000 0.641 60 V HN 0.341 8.491 8.190 -0.066 0.000 0.446 61 T N 2.239 116.788 114.554 -0.008 0.000 2.635 61 T HA -0.437 nan 4.350 nan 0.000 0.267 61 T C 1.691 176.403 174.700 0.020 0.000 1.040 61 T CA 5.108 67.207 62.100 -0.001 0.000 1.156 61 T CB -0.682 68.179 68.868 -0.012 0.000 0.863 61 T HN 0.242 8.464 8.240 -0.031 0.000 0.430 62 D N 0.545 120.961 120.400 0.027 0.000 2.219 62 D HA -0.154 nan 4.640 nan 0.000 0.205 62 D C 2.218 178.543 176.300 0.042 0.000 0.970 62 D CA 2.844 56.861 54.000 0.029 0.000 0.851 62 D CB -0.590 40.225 40.800 0.025 0.000 0.943 62 D HN -0.066 8.320 8.370 0.026 0.000 0.488 63 G N -0.991 107.852 108.800 0.072 0.000 2.421 63 G HA2 -0.309 nan 3.960 nan 0.000 0.216 63 G HA3 -0.309 nan 3.960 nan 0.000 0.216 63 G C 1.568 176.570 174.900 0.170 0.000 1.171 63 G CA 1.558 46.722 45.100 0.108 0.000 0.775 63 G HN -0.273 8.039 8.290 0.075 0.023 0.543 64 M N 3.387 123.074 119.600 0.146 0.000 2.082 64 M HA -0.420 nan 4.480 nan 0.000 0.258 64 M C 1.624 178.025 176.300 0.169 0.000 1.071 64 M CA 3.524 58.924 55.300 0.167 0.000 1.103 64 M CB 0.026 32.642 32.600 0.027 0.000 1.307 64 M HN -0.354 7.991 8.290 0.092 0.000 0.409 65 A N -2.716 120.146 122.820 0.069 0.000 2.186 65 A HA -0.193 nan 4.320 nan 0.000 0.219 65 A C 1.179 178.757 177.584 -0.009 0.000 1.159 65 A CA 2.391 54.445 52.037 0.028 0.000 0.680 65 A CB -0.912 18.095 19.000 0.012 0.000 0.787 65 A HN -0.206 7.975 8.150 0.053 0.000 0.467 66 S N -3.761 111.921 115.700 -0.030 0.000 2.496 66 S HA -0.008 nan 4.470 nan 0.000 0.224 66 S C 0.317 174.788 174.600 -0.216 0.000 0.996 66 S CA 0.447 58.588 58.200 -0.099 0.000 0.927 66 S CB 0.729 63.874 63.200 -0.091 0.000 0.774 66 S HN -0.526 7.612 8.310 0.014 0.180 0.524 67 G N -0.541 108.043 108.800 -0.359 0.000 2.707 67 G HA2 -0.298 nan 3.960 nan 0.000 0.686 67 G HA3 -0.298 nan 3.960 nan 0.000 0.686 67 G C -0.706 173.578 174.900 -1.027 0.000 1.315 67 G CA -0.516 44.271 45.100 -0.523 0.000 0.832 67 G HN -0.505 7.631 8.290 -0.255 0.000 0.573 68 L N 0.625 121.371 121.223 -0.795 0.000 2.093 68 L HA -0.193 nan 4.340 nan 0.000 0.208 68 L C 0.703 177.400 176.870 -0.287 0.000 1.085 68 L CA 2.597 57.086 54.840 -0.585 0.000 0.755 68 L CB -0.081 41.953 42.059 -0.042 0.000 0.904 68 L HN 0.508 8.484 8.230 -0.422 0.000 0.435 69 D N -2.231 118.047 120.400 -0.203 0.000 2.218 69 D HA -0.276 nan 4.640 nan 0.000 0.204 69 D C 0.497 176.725 176.300 -0.119 0.000 0.976 69 D CA 2.432 56.364 54.000 -0.114 0.000 0.853 69 D CB -1.257 39.493 40.800 -0.083 0.000 0.939 69 D HN 0.187 8.437 8.370 -0.200 0.000 0.481 70 K N -1.735 118.552 120.400 -0.189 0.000 2.504 70 K HA 0.078 nan 4.320 nan 0.000 0.199 70 K C -0.799 175.714 176.600 -0.144 0.000 1.028 70 K CA -0.956 55.241 56.287 -0.150 0.000 1.164 70 K CB -0.758 31.645 32.500 -0.162 0.000 0.877 70 K HN -0.769 7.205 8.250 -0.269 0.115 0.508 71 D N -1.337 118.986 120.400 -0.129 0.000 2.792 71 D HA -0.391 nan 4.640 nan 0.000 0.231 71 D C -0.657 175.669 176.300 0.044 0.000 1.160 71 D CA 1.473 55.469 54.000 -0.007 0.000 0.697 71 D CB -1.929 38.898 40.800 0.044 0.000 1.070 71 D HN -0.057 8.063 8.370 -0.136 0.169 0.426 72 Y N -8.576 111.717 120.300 -0.011 0.000 3.617 72 Y HA -0.537 nan 4.550 nan 0.000 0.215 72 Y C -1.363 174.526 175.900 -0.019 0.000 1.178 72 Y CA 1.670 59.749 58.100 -0.034 0.000 1.517 72 Y CB -2.315 36.107 38.460 -0.063 0.000 1.457 72 Y HN -0.255 7.648 8.280 -0.583 0.027 0.615 73 L N -2.044 119.177 121.223 -0.003 0.000 2.409 73 L HA 0.115 nan 4.340 nan 0.000 0.272 73 L C -1.166 175.671 176.870 -0.055 0.000 0.980 73 L CA -1.423 53.399 54.840 -0.030 0.000 0.826 73 L CB 3.557 45.532 42.059 -0.139 0.000 1.268 73 L HN -0.502 7.659 8.230 -0.072 0.025 0.407 74 K N 6.323 126.709 120.400 -0.024 0.000 2.436 74 K HA 0.034 nan 4.320 nan 0.000 0.282 74 K C -1.763 174.815 176.600 -0.036 0.000 1.044 74 K CA -1.660 54.614 56.287 -0.023 0.000 1.028 74 K CB 0.430 32.930 32.500 0.001 0.000 0.919 74 K HN 0.297 8.550 8.250 0.004 0.000 0.474 75 P HA 0.004 nan 4.420 nan 0.000 0.276 75 P C -0.783 176.515 177.300 -0.002 0.000 1.230 75 P CA 0.290 63.375 63.100 -0.025 0.000 0.776 75 P CB 0.103 31.792 31.700 -0.019 0.000 0.888 76 D N -0.676 119.733 120.400 0.015 0.000 2.699 76 D HA -0.341 nan 4.640 nan 0.000 0.239 76 D C -0.986 175.329 176.300 0.025 0.000 1.136 76 D CA 1.256 55.273 54.000 0.029 0.000 0.668 76 D CB -0.446 40.369 40.800 0.025 0.000 1.060 76 D HN 0.205 8.587 8.370 0.019 0.000 0.429 77 D N -0.769 119.644 120.400 0.022 0.000 2.343 77 D HA 0.042 nan 4.640 nan 0.000 0.255 77 D C 1.408 177.732 176.300 0.041 0.000 1.187 77 D CA -0.032 53.985 54.000 0.028 0.000 0.875 77 D CB 1.189 42.005 40.800 0.027 0.000 1.136 77 D HN -0.351 8.027 8.370 0.013 0.000 0.469 78 S N 6.650 122.373 115.700 0.039 0.000 2.474 78 S HA -0.132 nan 4.470 nan 0.000 0.235 78 S C 1.087 175.718 174.600 0.051 0.000 0.997 78 S CA 2.554 60.779 58.200 0.042 0.000 0.949 78 S CB -0.075 63.146 63.200 0.035 0.000 0.766 78 S HN 0.415 8.745 8.310 0.034 0.000 0.517 79 R N -0.170 120.366 120.500 0.059 0.000 2.297 79 R HA 0.065 nan 4.340 nan 0.000 0.197 79 R C -0.807 175.545 176.300 0.087 0.000 0.943 79 R CA 0.190 56.336 56.100 0.077 0.000 1.038 79 R CB 0.594 30.945 30.300 0.084 0.000 0.957 79 R HN -0.699 7.758 8.270 0.056 -0.153 0.484 80 V N 0.072 120.029 119.914 0.072 0.000 2.432 80 V HA -0.021 nan 4.120 nan 0.000 0.271 80 V C -0.022 176.083 176.094 0.018 0.000 1.046 80 V CA 0.695 63.030 62.300 0.058 0.000 0.945 80 V CB 0.058 31.922 31.823 0.068 0.000 0.992 80 V HN -0.694 7.485 8.190 0.064 0.049 0.471 81 I N 6.366 126.905 120.570 -0.051 0.000 2.406 81 I HA -0.100 nan 4.170 nan 0.000 0.249 81 I C -0.672 175.310 176.117 -0.225 0.000 1.122 81 I CA 2.124 63.340 61.300 -0.140 0.000 1.431 81 I CB 0.622 38.475 38.000 -0.246 0.000 1.087 81 I HN 0.763 8.944 8.210 -0.048 0.000 0.424 82 A N -5.841 116.817 122.820 -0.270 0.000 2.612 82 A HA 0.360 nan 4.320 nan 0.000 0.293 82 A C -3.243 174.276 177.584 -0.110 0.000 1.075 82 A CA -0.309 51.579 52.037 -0.249 0.000 0.680 82 A CB 2.323 21.040 19.000 -0.472 0.000 1.279 82 A HN -0.761 7.249 8.150 -0.233 0.000 0.411 83 H N -3.798 115.214 119.070 -0.097 0.000 3.014 83 H HA 0.715 nan 4.556 nan 0.000 0.337 83 H C -0.973 174.346 175.328 -0.016 0.000 1.320 83 H CA -1.028 54.978 56.048 -0.069 0.000 1.128 83 H CB 2.332 32.063 29.762 -0.051 0.000 1.862 83 H HN 0.023 8.091 8.280 -0.354 0.000 0.536 84 T N -4.163 110.470 114.554 0.132 0.000 2.893 84 T HA 0.312 nan 4.350 nan 0.000 0.279 84 T C -0.360 174.497 174.700 0.261 0.000 0.991 84 T CA -1.684 60.478 62.100 0.103 0.000 0.950 84 T CB 2.018 70.945 68.868 0.098 0.000 1.223 84 T HN -0.061 8.285 8.240 0.177 0.000 0.585 85 K N -1.396 119.111 120.400 0.178 0.000 2.118 85 K HA 0.190 nan 4.320 nan 0.000 0.240 85 K C -0.573 176.133 176.600 0.176 0.000 1.035 85 K CA -1.969 54.425 56.287 0.178 0.000 0.899 85 K CB 0.443 33.017 32.500 0.122 0.000 1.085 85 K HN 0.207 8.837 8.250 0.123 -0.306 0.498 86 L N 1.032 122.355 121.223 0.167 0.000 2.283 86 L HA 0.182 nan 4.340 nan 0.000 0.287 86 L C -0.368 176.593 176.870 0.152 0.000 1.073 86 L CA -0.401 54.552 54.840 0.188 0.000 0.822 86 L CB 0.437 42.629 42.059 0.222 0.000 1.186 86 L HN -0.401 8.199 8.230 0.147 -0.281 0.436 87 I N 2.322 122.990 120.570 0.163 0.000 2.460 87 I HA 0.572 nan 4.170 nan 0.000 0.298 87 I C -1.005 175.200 176.117 0.147 0.000 0.989 87 I CA -2.266 59.118 61.300 0.141 0.000 1.173 87 I CB 2.581 40.677 38.000 0.161 0.000 1.338 87 I HN 0.781 9.110 8.210 0.198 0.000 0.456 88 G N 2.148 110.962 108.800 0.023 0.000 2.531 88 G HA2 0.476 nan 3.960 nan 0.000 0.281 88 G HA3 0.476 nan 3.960 nan 0.000 0.281 88 G C -0.662 173.968 174.900 -0.450 0.000 1.382 88 G CA -1.968 43.027 45.100 -0.176 0.000 1.045 88 G HN 0.529 9.151 8.290 0.015 -0.323 0.533 89 S N 0.209 115.459 115.700 -0.749 0.000 2.568 89 S HA -0.318 nan 4.470 nan 0.000 0.282 89 S C 1.220 175.694 174.600 -0.210 0.000 1.338 89 S CA 1.406 59.242 58.200 -0.608 0.000 1.045 89 S CB -0.000 62.958 63.200 -0.404 0.000 0.873 89 S HN -0.379 7.576 8.310 -0.593 0.000 0.516 90 G N 5.389 114.137 108.800 -0.087 0.000 2.304 90 G HA2 -0.347 nan 3.960 nan 0.000 0.252 90 G HA3 -0.347 nan 3.960 nan 0.000 0.252 90 G C -0.293 174.610 174.900 0.005 0.000 1.014 90 G CA 0.307 45.392 45.100 -0.025 0.000 0.619 90 G HN 0.461 8.720 8.290 -0.052 0.000 0.525 91 E N 0.409 120.615 120.200 0.010 0.000 2.385 91 E HA 0.138 nan 4.350 nan 0.000 0.254 91 E C -1.657 174.988 176.600 0.075 0.000 1.228 91 E CA -0.456 55.967 56.400 0.038 0.000 0.956 91 E CB 1.121 30.843 29.700 0.037 0.000 1.116 91 E HN -0.621 7.626 8.360 -0.023 0.099 0.507 92 K N -1.166 119.274 120.400 0.067 0.000 2.562 92 K HA 0.417 nan 4.320 nan 0.000 0.267 92 K C -2.140 174.494 176.600 0.056 0.000 0.938 92 K CA -0.597 55.730 56.287 0.067 0.000 0.840 92 K CB 2.661 35.188 32.500 0.046 0.000 1.390 92 K HN -0.009 8.273 8.250 0.055 0.000 0.428 93 D N 2.023 122.455 120.400 0.054 0.000 2.663 93 D HA 0.296 nan 4.640 nan 0.000 0.233 93 D C -2.251 174.062 176.300 0.023 0.000 1.240 93 D CA -0.438 53.586 54.000 0.039 0.000 0.774 93 D CB 3.593 44.427 40.800 0.057 0.000 1.443 93 D HN 0.343 8.748 8.370 0.059 0.000 0.441 94 S N 1.082 116.784 115.700 0.004 0.000 2.634 94 S HA 0.922 nan 4.470 nan 0.000 0.296 94 S C -2.038 172.555 174.600 -0.012 0.000 1.104 94 S CA -1.407 56.786 58.200 -0.011 0.000 0.920 94 S CB 3.392 66.575 63.200 -0.028 0.000 1.111 94 S HN -0.060 8.252 8.310 0.002 0.000 0.493 95 V N 0.511 120.425 119.914 0.001 0.000 2.733 95 V HA 0.348 nan 4.120 nan 0.000 0.306 95 V C -2.056 174.089 176.094 0.085 0.000 1.084 95 V CA -0.836 61.478 62.300 0.024 0.000 0.905 95 V CB 4.241 36.066 31.823 0.002 0.000 1.010 95 V HN 0.536 8.727 8.190 0.001 0.000 0.424 96 T N 9.959 124.553 114.554 0.068 0.000 2.779 96 T HA 0.831 nan 4.350 nan 0.000 0.280 96 T C -1.323 173.461 174.700 0.140 0.000 0.987 96 T CA -0.843 61.281 62.100 0.039 0.000 0.966 96 T CB 0.261 69.101 68.868 -0.047 0.000 0.933 96 T HN -0.112 8.153 8.240 0.042 0.000 0.442 97 F N 3.264 123.207 119.950 -0.012 0.000 2.603 97 F HA 0.428 nan 4.527 nan 0.000 0.317 97 F C -2.150 173.653 175.800 0.004 0.000 1.066 97 F CA -3.021 54.972 58.000 -0.010 0.000 0.941 97 F CB 2.493 41.483 39.000 -0.017 0.000 1.291 97 F HN 0.240 8.394 8.300 -0.243 0.000 0.472 98 D N 0.731 121.162 120.400 0.051 0.000 2.345 98 D HA 0.049 nan 4.640 nan 0.000 0.247 98 D C 1.323 177.604 176.300 -0.032 0.000 1.108 98 D CA 0.900 54.874 54.000 -0.043 0.000 0.894 98 D CB 0.877 41.688 40.800 0.017 0.000 1.203 98 D HN -0.079 8.391 8.370 0.167 0.000 0.430 99 V N 2.371 122.219 119.914 -0.110 0.000 2.809 99 V HA -0.248 nan 4.120 nan 0.000 0.256 99 V C 1.687 177.783 176.094 0.003 0.000 1.080 99 V CA 3.103 65.359 62.300 -0.073 0.000 1.102 99 V CB -0.609 31.160 31.823 -0.091 0.000 0.705 99 V HN 0.354 8.368 8.190 -0.120 0.104 0.475 100 S N -0.906 114.803 115.700 0.016 0.000 2.469 100 S HA -0.289 nan 4.470 nan 0.000 0.238 100 S C 1.184 175.817 174.600 0.054 0.000 0.998 100 S CA 2.687 60.906 58.200 0.032 0.000 0.957 100 S CB -0.596 62.620 63.200 0.027 0.000 0.764 100 S HN 0.365 8.677 8.310 0.003 0.000 0.514 101 K N -0.207 120.239 120.400 0.078 0.000 2.525 101 K HA -0.097 nan 4.320 nan 0.000 0.192 101 K C -0.784 175.855 176.600 0.064 0.000 1.029 101 K CA 0.804 57.142 56.287 0.084 0.000 1.029 101 K CB 0.289 32.857 32.500 0.113 0.000 0.814 101 K HN -0.712 7.547 8.250 0.095 0.049 0.503 102 L N -1.908 119.337 121.223 0.037 0.000 2.334 102 L HA 0.284 nan 4.340 nan 0.000 0.276 102 L C -1.016 175.930 176.870 0.125 0.000 1.014 102 L CA -1.120 53.724 54.840 0.006 0.000 0.815 102 L CB 1.237 43.188 42.059 -0.181 0.000 1.268 102 L HN -0.512 7.565 8.230 0.045 0.179 0.428 103 K N 1.097 121.648 120.400 0.251 0.000 2.400 103 K HA 0.362 nan 4.320 nan 0.000 0.246 103 K C -0.946 175.758 176.600 0.173 0.000 0.995 103 K CA -1.759 54.627 56.287 0.165 0.000 0.840 103 K CB 2.749 35.326 32.500 0.128 0.000 1.293 103 K HN 0.625 9.160 8.250 0.474 0.000 0.445 104 E N 1.757 122.017 120.200 0.100 0.000 2.351 104 E HA -0.243 nan 4.350 nan 0.000 0.266 104 E C 0.820 177.452 176.600 0.053 0.000 1.031 104 E CA 1.056 57.500 56.400 0.074 0.000 0.911 104 E CB -0.398 29.330 29.700 0.047 0.000 0.986 104 E HN 0.354 8.762 8.360 0.080 0.000 0.446 105 G N 3.643 112.470 108.800 0.044 0.000 2.137 105 G HA2 -0.437 nan 3.960 nan 0.000 0.237 105 G HA3 -0.437 nan 3.960 nan 0.000 0.237 105 G C -0.810 174.066 174.900 -0.039 0.000 1.002 105 G CA -0.185 44.919 45.100 0.005 0.000 0.702 105 G HN 0.286 8.616 8.290 0.067 0.000 0.515 106 E N -0.583 119.572 120.200 -0.075 0.000 2.212 106 E HA 0.160 nan 4.350 nan 0.000 0.270 106 E C -1.381 174.968 176.600 -0.418 0.000 0.956 106 E CA -1.667 54.569 56.400 -0.274 0.000 0.825 106 E CB 2.110 31.580 29.700 -0.383 0.000 1.167 106 E HN -0.419 7.917 8.360 0.009 0.029 0.400 107 Q N 2.862 122.400 119.800 -0.436 0.000 2.314 107 Q HA 0.303 nan 4.340 nan 0.000 0.259 107 Q C -0.854 174.874 176.000 -0.453 0.000 0.951 107 Q CA -0.539 55.083 55.803 -0.303 0.000 0.909 107 Q CB 1.200 29.850 28.738 -0.147 0.000 1.236 107 Q HN 0.381 8.419 8.270 -0.386 0.000 0.444 108 Y N 3.153 123.479 120.300 0.042 0.000 2.487 108 Y HA 0.658 nan 4.550 nan 0.000 0.337 108 Y C -0.803 175.151 175.900 0.091 0.000 1.076 108 Y CA -1.995 56.145 58.100 0.066 0.000 1.115 108 Y CB 2.799 41.295 38.460 0.061 0.000 1.235 108 Y HN -0.146 8.186 8.280 0.087 0.000 0.468 109 M N -0.128 119.652 119.600 0.299 0.000 2.393 109 M HA 0.631 nan 4.480 nan 0.000 0.316 109 M C -1.573 174.949 176.300 0.370 0.000 1.087 109 M CA -2.013 53.439 55.300 0.254 0.000 0.937 109 M CB 2.935 35.676 32.600 0.234 0.000 1.668 109 M HN 0.514 9.019 8.290 0.358 0.000 0.438 110 F N -1.390 118.677 119.950 0.196 0.000 2.470 110 F HA 1.013 nan 4.527 nan 0.000 0.329 110 F C -2.189 173.765 175.800 0.257 0.000 1.072 110 F CA -2.667 55.356 58.000 0.039 0.000 0.989 110 F CB 1.536 40.452 39.000 -0.140 0.000 1.193 110 F HN 0.436 8.627 8.300 -0.182 0.000 0.481 111 F N -4.377 115.741 119.950 0.280 0.000 2.858 111 F HA 0.661 nan 4.527 nan 0.000 0.319 111 F C -2.785 173.275 175.800 0.433 0.000 1.166 111 F CA -1.868 56.330 58.000 0.329 0.000 0.899 111 F CB 2.016 41.104 39.000 0.146 0.000 1.332 111 F HN 0.404 8.533 8.300 -0.286 0.000 0.461 112 C N 0.428 120.082 119.300 0.590 0.000 2.351 112 C HA 0.612 nan 4.460 nan 0.000 0.326 112 C C -0.170 175.087 174.990 0.446 0.000 1.272 112 C CA -2.099 57.178 59.018 0.431 0.000 1.650 112 C CB 2.278 30.217 27.740 0.332 0.000 2.257 112 C HN 0.123 8.712 8.230 0.599 0.000 0.505 113 T N 2.904 117.677 114.554 0.365 0.000 3.107 113 T HA 0.100 nan 4.350 nan 0.000 0.249 113 T C 0.446 175.231 174.700 0.142 0.000 1.096 113 T CA -0.582 61.702 62.100 0.307 0.000 1.012 113 T CB -0.295 68.747 68.868 0.290 0.000 0.977 113 T HN 0.164 8.860 8.240 0.297 -0.278 0.527 114 F N 5.523 125.441 119.950 -0.053 0.000 2.607 114 F HA -0.013 nan 4.527 nan 0.000 0.374 114 F C -1.972 173.542 175.800 -0.477 0.000 1.104 114 F CA -1.676 56.093 58.000 -0.385 0.000 1.296 114 F CB 0.839 39.512 39.000 -0.546 0.000 1.085 114 F HN -0.861 7.567 8.300 0.289 0.046 0.584 115 P HA -0.282 nan 4.420 nan 0.000 0.252 115 P C -0.663 176.523 177.300 -0.189 0.000 1.147 115 P CA 1.792 64.498 63.100 -0.657 0.000 0.779 115 P CB -0.742 30.417 31.700 -0.902 0.000 0.733 116 G N 2.864 111.641 108.800 -0.039 0.000 2.205 116 G HA2 -0.415 nan 3.960 nan 0.000 0.261 116 G HA3 -0.415 nan 3.960 nan 0.000 0.261 116 G C 0.383 175.419 174.900 0.226 0.000 0.980 116 G CA 0.634 45.788 45.100 0.089 0.000 0.632 116 G HN 0.504 8.747 8.290 -0.079 0.000 0.533 117 H N 0.128 119.251 119.070 0.088 0.000 2.448 117 H HA -0.003 nan 4.556 nan 0.000 0.292 117 H C 1.933 177.289 175.328 0.046 0.000 1.035 117 H CA 1.390 57.490 56.048 0.086 0.000 1.349 117 H CB 0.629 30.488 29.762 0.161 0.000 1.425 117 H HN -0.427 7.934 8.280 0.261 0.076 0.539 118 S N -0.556 115.257 115.700 0.188 0.000 2.474 118 S HA -0.254 nan 4.470 nan 0.000 0.235 118 S C 0.623 175.252 174.600 0.050 0.000 0.997 118 S CA 2.686 60.970 58.200 0.139 0.000 0.949 118 S CB -0.405 62.862 63.200 0.113 0.000 0.766 118 S HN 0.146 8.563 8.310 0.178 0.000 0.517 119 A N 0.062 122.898 122.820 0.027 0.000 2.070 119 A HA -0.096 nan 4.320 nan 0.000 0.220 119 A C 1.464 179.044 177.584 -0.007 0.000 1.159 119 A CA 2.288 54.323 52.037 -0.003 0.000 0.656 119 A CB -0.216 18.782 19.000 -0.004 0.000 0.800 119 A HN 0.238 8.403 8.150 0.041 0.010 0.453 120 L N -4.962 116.258 121.223 -0.005 0.000 2.547 120 L HA 0.190 nan 4.340 nan 0.000 0.218 120 L C 0.445 177.292 176.870 -0.039 0.000 1.048 120 L CA 1.258 56.078 54.840 -0.033 0.000 0.859 120 L CB 1.002 43.018 42.059 -0.073 0.000 1.128 120 L HN -0.359 7.716 8.230 0.015 0.164 0.483 121 M N 0.332 119.908 119.600 -0.041 0.000 2.495 121 M HA 0.072 nan 4.480 nan 0.000 0.346 121 M C -2.041 174.395 176.300 0.227 0.000 1.251 121 M CA -0.075 55.166 55.300 -0.098 0.000 1.249 121 M CB -0.993 31.338 32.600 -0.448 0.000 1.229 121 M HN 0.037 8.142 8.290 0.008 0.190 0.450 122 K N -0.564 119.953 120.400 0.195 0.000 2.568 122 K HA 0.667 nan 4.320 nan 0.000 0.273 122 K C -1.504 174.909 176.600 -0.310 0.000 0.951 122 K CA -1.391 54.902 56.287 0.011 0.000 0.854 122 K CB 3.952 36.455 32.500 0.006 0.000 1.424 122 K HN -0.470 7.873 8.250 0.155 0.000 0.427 123 G N -0.697 107.606 108.800 -0.829 0.000 2.608 123 G HA2 0.328 nan 3.960 nan 0.000 0.291 123 G HA3 0.328 nan 3.960 nan 0.000 0.291 123 G C -1.863 172.700 174.900 -0.561 0.000 1.425 123 G CA 0.355 44.958 45.100 -0.830 0.000 0.787 123 G HN 0.059 7.841 8.290 -0.846 0.000 0.484 124 T N -1.540 112.944 114.554 -0.116 0.000 2.907 124 T HA 0.652 nan 4.350 nan 0.000 0.284 124 T C -1.433 173.422 174.700 0.259 0.000 1.004 124 T CA -1.887 60.252 62.100 0.066 0.000 1.063 124 T CB 1.375 70.277 68.868 0.056 0.000 0.992 124 T HN 0.036 8.257 8.240 -0.031 0.000 0.483 125 L N 2.515 123.905 121.223 0.278 0.000 2.342 125 L HA 0.856 nan 4.340 nan 0.000 0.271 125 L C -2.195 174.793 176.870 0.197 0.000 1.008 125 L CA -1.188 53.788 54.840 0.227 0.000 0.818 125 L CB 3.439 45.612 42.059 0.189 0.000 1.296 125 L HN 0.326 8.607 8.230 0.264 0.107 0.427 126 T N 6.009 120.619 114.554 0.094 0.000 3.032 126 T HA 0.367 nan 4.350 nan 0.000 0.312 126 T C -2.008 172.711 174.700 0.031 0.000 1.078 126 T CA -0.278 61.887 62.100 0.108 0.000 1.028 126 T CB 2.662 71.575 68.868 0.075 0.000 1.091 126 T HN 0.330 8.576 8.240 0.009 0.000 0.457 127 L N 6.893 128.158 121.223 0.070 0.000 2.295 127 L HA 0.545 nan 4.340 nan 0.000 0.288 127 L C -1.023 175.859 176.870 0.020 0.000 1.079 127 L CA -0.063 54.788 54.840 0.019 0.000 0.830 127 L CB 0.003 42.101 42.059 0.065 0.000 1.200 127 L HN 0.442 8.760 8.230 0.148 0.000 0.438 128 K N 0.000 120.400 120.400 -0.001 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.292 56.287 0.009 0.000 0.838 128 K CB 0.000 32.505 32.500 0.008 0.000 1.064 128 K HN 0.000 8.237 8.250 -0.022 0.000 0.543