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_D 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 0.000 177.515 177.584 -0.115 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.091 0.000 0.836 1 A CB 0.000 18.928 19.000 -0.120 0.000 0.831 2 E N 5.212 125.366 120.200 -0.076 0.000 2.820 2 E HA -0.271 nan 4.350 nan 0.000 0.251 2 E C -0.182 176.345 176.600 -0.122 0.000 0.944 2 E CA 1.723 58.087 56.400 -0.060 0.000 0.955 2 E CB -0.494 29.181 29.700 -0.041 0.000 0.904 2 E HN 0.417 8.741 8.360 -0.060 0.000 0.513 3 c N 3.706 122.248 118.600 -0.096 0.000 4.454 3 c HA -0.249 nan 4.570 nan 0.000 0.301 3 c C -1.408 172.245 174.090 -0.727 0.000 1.366 3 c CA 0.265 56.485 56.329 -0.181 0.000 2.016 3 c CB -2.884 39.573 42.510 -0.087 0.000 1.253 3 c HN 0.850 9.087 8.230 0.012 0.000 0.770 4 S N -1.704 113.423 115.700 -0.954 0.000 2.627 4 S HA 0.606 nan 4.470 nan 0.000 0.268 4 S C -1.891 172.300 174.600 -0.682 0.000 1.130 4 S CA -1.078 56.458 58.200 -1.107 0.000 0.819 4 S CB 2.684 65.553 63.200 -0.551 0.000 1.100 4 S HN -0.063 7.888 8.310 -0.558 0.025 0.465 5 V N -0.449 119.181 119.914 -0.473 0.000 3.120 5 V HA 0.402 nan 4.120 nan 0.000 0.303 5 V C -2.686 173.307 176.094 -0.167 0.000 1.238 5 V CA -0.911 61.273 62.300 -0.194 0.000 1.008 5 V CB 4.718 36.520 31.823 -0.036 0.000 1.064 5 V HN 0.061 7.938 8.190 -0.521 0.000 0.434 6 D N 6.190 126.523 120.400 -0.111 0.000 2.362 6 D HA 0.877 nan 4.640 nan 0.000 0.247 6 D C -1.791 174.465 176.300 -0.073 0.000 1.050 6 D CA -0.714 53.234 54.000 -0.087 0.000 0.839 6 D CB 2.631 43.398 40.800 -0.056 0.000 1.283 6 D HN 0.026 8.344 8.370 -0.088 0.000 0.477 7 I N 1.712 122.242 120.570 -0.068 0.000 2.828 7 I HA 0.503 nan 4.170 nan 0.000 0.302 7 I C -2.435 173.714 176.117 0.052 0.000 1.101 7 I CA -2.098 59.170 61.300 -0.052 0.000 1.031 7 I CB 3.623 41.485 38.000 -0.230 0.000 1.231 7 I HN 0.423 8.601 8.210 -0.054 0.000 0.427 8 Q N 4.017 123.894 119.800 0.127 0.000 2.375 8 Q HA 0.677 nan 4.340 nan 0.000 0.271 8 Q C -1.670 174.454 176.000 0.207 0.000 1.074 8 Q CA -1.595 54.299 55.803 0.152 0.000 0.808 8 Q CB 4.921 33.719 28.738 0.100 0.000 1.327 8 Q HN 0.425 9.058 8.270 0.140 -0.279 0.441 9 G N 1.815 110.686 108.800 0.119 0.000 2.644 9 G HA2 0.516 nan 3.960 nan 0.000 0.300 9 G HA3 0.516 nan 3.960 nan 0.000 0.300 9 G C -2.376 172.389 174.900 -0.225 0.000 1.395 9 G CA -0.581 44.393 45.100 -0.210 0.000 0.964 9 G HN 0.096 8.478 8.290 0.154 0.000 0.511 10 N N 2.477 121.036 118.700 -0.235 0.000 2.566 10 N HA 0.169 nan 4.740 nan 0.000 0.299 10 N C -0.025 175.457 175.510 -0.045 0.000 1.277 10 N CA -1.844 51.160 53.050 -0.076 0.000 0.965 10 N CB 1.956 40.419 38.487 -0.041 0.000 1.142 10 N HN -0.076 8.110 8.380 -0.325 0.000 0.596 11 D N -3.086 117.332 120.400 0.031 0.000 2.339 11 D HA 0.085 nan 4.640 nan 0.000 0.217 11 D C 0.200 176.479 176.300 -0.036 0.000 1.050 11 D CA 1.498 55.524 54.000 0.044 0.000 0.856 11 D CB -0.247 40.603 40.800 0.082 0.000 0.922 11 D HN 0.278 8.672 8.370 0.039 0.000 0.518 12 Q N -1.724 118.030 119.800 -0.076 0.000 2.280 12 Q HA 0.038 nan 4.340 nan 0.000 0.201 12 Q C -0.417 175.476 176.000 -0.179 0.000 0.890 12 Q CA -0.514 55.229 55.803 -0.100 0.000 0.947 12 Q CB 0.412 29.105 28.738 -0.076 0.000 1.081 12 Q HN -0.297 8.156 8.270 -0.074 -0.229 0.502 13 M N -3.877 115.566 119.600 -0.262 0.000 2.403 13 M HA -0.521 nan 4.480 nan 0.000 0.200 13 M C -1.669 174.366 176.300 -0.441 0.000 0.565 13 M CA 0.947 55.976 55.300 -0.451 0.000 0.507 13 M CB -2.313 29.971 32.600 -0.527 0.000 1.535 13 M HN -0.457 7.686 8.290 -0.208 0.023 0.891 14 Q N -3.652 115.896 119.800 -0.420 0.000 2.423 14 Q HA 0.341 nan 4.340 nan 0.000 0.278 14 Q C -1.641 174.168 176.000 -0.319 0.000 1.097 14 Q CA -1.843 53.772 55.803 -0.312 0.000 0.809 14 Q CB 4.056 32.708 28.738 -0.143 0.000 1.391 14 Q HN -0.526 7.710 8.270 -0.404 -0.208 0.428 15 F N 0.639 120.536 119.950 -0.088 0.000 2.399 15 F HA 0.329 nan 4.527 nan 0.000 0.328 15 F C 0.351 176.161 175.800 0.016 0.000 1.084 15 F CA -1.321 56.669 58.000 -0.018 0.000 1.053 15 F CB 1.157 40.241 39.000 0.141 0.000 1.209 15 F HN 0.059 8.358 8.300 -0.002 0.000 0.502 16 N N -0.958 117.888 118.700 0.243 0.000 2.461 16 N HA -0.141 nan 4.740 nan 0.000 0.188 16 N C -0.786 174.808 175.510 0.140 0.000 1.134 16 N CA 0.607 53.740 53.050 0.138 0.000 0.878 16 N CB 0.464 39.006 38.487 0.090 0.000 0.972 16 N HN 0.276 8.820 8.380 0.274 0.000 0.456 17 T N -2.269 112.409 114.554 0.207 0.000 2.868 17 T HA 0.291 nan 4.350 nan 0.000 0.306 17 T C -1.843 173.064 174.700 0.346 0.000 1.224 17 T CA -0.152 62.068 62.100 0.200 0.000 1.012 17 T CB 1.315 70.256 68.868 0.121 0.000 1.221 17 T HN -0.427 7.929 8.240 0.301 0.064 0.499 18 N N -0.083 118.790 118.700 0.289 0.000 2.143 18 N HA 0.150 nan 4.740 nan 0.000 0.222 18 N C -2.291 173.379 175.510 0.267 0.000 1.264 18 N CA 0.043 53.244 53.050 0.252 0.000 0.897 18 N CB 1.816 40.363 38.487 0.100 0.000 1.092 18 N HN 0.172 8.676 8.380 0.207 0.000 0.516 19 A N -0.558 122.450 122.820 0.313 0.000 2.427 19 A HA 0.711 nan 4.320 nan 0.000 0.298 19 A C -2.713 175.008 177.584 0.227 0.000 1.036 19 A CA -0.241 51.951 52.037 0.259 0.000 0.701 19 A CB 2.512 21.596 19.000 0.140 0.000 1.250 19 A HN -0.661 7.658 8.150 0.282 0.000 0.412 20 I N 1.955 122.653 120.570 0.213 0.000 2.646 20 I HA 0.259 nan 4.170 nan 0.000 0.299 20 I C -1.802 174.345 176.117 0.050 0.000 1.036 20 I CA -1.116 60.231 61.300 0.078 0.000 1.074 20 I CB 3.604 41.580 38.000 -0.040 0.000 1.258 20 I HN 0.608 8.981 8.210 0.272 0.000 0.430 21 T N 0.573 115.138 114.554 0.019 0.000 2.861 21 T HA 0.484 nan 4.350 nan 0.000 0.287 21 T C -0.735 173.879 174.700 -0.142 0.000 1.003 21 T CA -1.791 60.290 62.100 -0.032 0.000 0.977 21 T CB 2.079 70.958 68.868 0.018 0.000 0.996 21 T HN -0.057 8.219 8.240 0.059 0.000 0.448 22 V N 3.356 123.099 119.914 -0.284 0.000 2.472 22 V HA 0.228 nan 4.120 nan 0.000 0.290 22 V C -1.160 174.854 176.094 -0.134 0.000 1.037 22 V CA -1.372 60.640 62.300 -0.481 0.000 0.908 22 V CB 1.887 33.307 31.823 -0.672 0.000 0.985 22 V HN 0.862 8.940 8.190 -0.186 0.000 0.454 23 D N 3.982 124.378 120.400 -0.008 0.000 2.351 23 D HA 0.038 nan 4.640 nan 0.000 0.251 23 D C 0.889 177.190 176.300 0.002 0.000 1.137 23 D CA -0.055 53.957 54.000 0.021 0.000 0.879 23 D CB 1.650 42.484 40.800 0.056 0.000 1.181 23 D HN 0.241 8.662 8.370 0.086 0.000 0.448 24 K N 7.949 128.350 120.400 0.000 0.000 2.211 24 K HA -0.269 nan 4.320 nan 0.000 0.204 24 K C 0.957 177.562 176.600 0.008 0.000 1.047 24 K CA 2.129 58.418 56.287 0.003 0.000 0.935 24 K CB 0.119 32.624 32.500 0.009 0.000 0.728 24 K HN -0.010 8.243 8.250 0.004 0.000 0.452 25 S N -2.381 113.326 115.700 0.012 0.000 2.522 25 S HA -0.103 nan 4.470 nan 0.000 0.227 25 S C 0.103 174.709 174.600 0.011 0.000 0.986 25 S CA 0.901 59.107 58.200 0.011 0.000 0.929 25 S CB 0.507 63.714 63.200 0.011 0.000 0.769 25 S HN -0.542 8.045 8.310 0.014 -0.268 0.529 26 c N 2.319 120.931 118.600 0.020 0.000 2.576 26 c HA 0.015 nan 4.570 nan 0.000 0.401 26 c C 0.332 174.424 174.090 0.004 0.000 1.314 26 c CA 1.093 57.435 56.329 0.023 0.000 1.855 26 c CB 0.064 42.623 42.510 0.082 0.000 2.537 26 c HN -0.096 7.977 8.230 0.022 0.171 0.578 27 K N 5.067 125.462 120.400 -0.009 0.000 2.025 27 K HA -0.202 nan 4.320 nan 0.000 0.207 27 K C -0.239 176.343 176.600 -0.030 0.000 1.049 27 K CA 2.472 58.751 56.287 -0.014 0.000 0.933 27 K CB 0.362 32.852 32.500 -0.016 0.000 0.714 27 K HN 0.337 8.580 8.250 -0.012 0.000 0.438 28 Q N -4.160 115.604 119.800 -0.061 0.000 2.495 28 Q HA 0.466 nan 4.340 nan 0.000 0.283 28 Q C -1.300 174.600 176.000 -0.167 0.000 1.097 28 Q CA -1.134 54.593 55.803 -0.127 0.000 0.836 28 Q CB 3.052 31.718 28.738 -0.120 0.000 1.426 28 Q HN -0.698 7.539 8.270 -0.055 0.000 0.459 29 F N 0.145 119.715 119.950 -0.635 0.000 2.588 29 F HA 0.282 nan 4.527 nan 0.000 0.318 29 F C -2.146 173.265 175.800 -0.648 0.000 1.155 29 F CA -0.687 56.924 58.000 -0.649 0.000 0.967 29 F CB 4.205 42.717 39.000 -0.812 0.000 1.236 29 F HN 0.480 8.425 8.300 -0.592 0.000 0.455 30 T N 8.159 122.319 114.554 -0.656 0.000 2.895 30 T HA 0.597 nan 4.350 nan 0.000 0.283 30 T C -1.932 172.526 174.700 -0.404 0.000 1.014 30 T CA -0.870 60.988 62.100 -0.403 0.000 1.037 30 T CB 1.593 70.273 68.868 -0.314 0.000 1.006 30 T HN 0.210 7.954 8.240 -0.825 0.000 0.468 31 V N 3.448 123.274 119.914 -0.147 0.000 2.409 31 V HA 0.399 nan 4.120 nan 0.000 0.291 31 V C -1.572 174.464 176.094 -0.095 0.000 1.020 31 V CA -1.121 61.119 62.300 -0.099 0.000 0.848 31 V CB 1.935 33.768 31.823 0.017 0.000 0.990 31 V HN 0.375 8.521 8.190 -0.073 0.000 0.430 32 N N 7.056 125.689 118.700 -0.111 0.000 2.444 32 N HA 0.685 nan 4.740 nan 0.000 0.262 32 N C -2.390 173.096 175.510 -0.039 0.000 0.974 32 N CA -0.552 52.456 53.050 -0.070 0.000 0.933 32 N CB 2.217 40.656 38.487 -0.081 0.000 1.137 32 N HN 0.087 8.384 8.380 -0.137 0.000 0.498 33 L N 5.332 126.559 121.223 0.005 0.000 2.322 33 L HA 0.774 nan 4.340 nan 0.000 0.281 33 L C -2.563 174.364 176.870 0.095 0.000 1.014 33 L CA -1.723 53.150 54.840 0.055 0.000 0.815 33 L CB 3.089 45.208 42.059 0.101 0.000 1.247 33 L HN 0.764 9.001 8.230 0.012 0.000 0.421 34 S N 4.920 120.695 115.700 0.124 0.000 2.632 34 S HA 0.695 nan 4.470 nan 0.000 0.289 34 S C -2.069 172.674 174.600 0.239 0.000 1.115 34 S CA -1.115 57.174 58.200 0.148 0.000 0.889 34 S CB 2.947 66.204 63.200 0.096 0.000 1.116 34 S HN 0.572 8.957 8.310 0.124 0.000 0.486 35 H N 1.388 120.526 119.070 0.114 0.000 2.791 35 H HA 0.581 nan 4.556 nan 0.000 0.272 35 H C -2.484 172.895 175.328 0.084 0.000 1.188 35 H CA -3.023 53.109 56.048 0.139 0.000 1.436 35 H CB 1.584 31.430 29.762 0.140 0.000 1.467 35 H HN -0.002 8.420 8.280 0.238 0.000 0.500 36 P HA -0.100 nan 4.420 nan 0.000 0.269 36 P C -0.473 176.968 177.300 0.234 0.000 1.217 36 P CA 0.285 63.490 63.100 0.174 0.000 0.783 36 P CB 0.685 32.451 31.700 0.111 0.000 0.898 37 G N -0.219 108.657 108.800 0.127 0.000 2.362 37 G HA2 -0.218 nan 3.960 nan 0.000 0.517 37 G HA3 -0.218 nan 3.960 nan 0.000 0.517 37 G C -1.799 173.123 174.900 0.037 0.000 1.256 37 G CA -0.473 44.691 45.100 0.107 0.000 1.027 37 G HN -0.192 8.147 8.290 0.083 0.000 0.491 38 N N -0.898 117.815 118.700 0.021 0.000 2.143 38 N HA 0.144 nan 4.740 nan 0.000 0.222 38 N C -0.335 175.153 175.510 -0.036 0.000 1.264 38 N CA -0.299 52.742 53.050 -0.015 0.000 0.897 38 N CB 2.294 40.780 38.487 -0.001 0.000 1.092 38 N HN -0.165 8.482 8.380 0.046 -0.239 0.516 39 L N 1.627 122.833 121.223 -0.028 0.000 2.350 39 L HA 0.424 nan 4.340 nan 0.000 0.275 39 L C -1.848 174.962 176.870 -0.100 0.000 1.099 39 L CA -2.371 52.450 54.840 -0.032 0.000 0.808 39 L CB 0.570 42.636 42.059 0.013 0.000 1.149 39 L HN -0.440 7.986 8.230 0.001 -0.196 0.442 40 P HA 0.082 nan 4.420 nan 0.000 0.275 40 P C -0.014 177.265 177.300 -0.036 0.000 1.266 40 P CA -1.112 61.951 63.100 -0.062 0.000 0.793 40 P CB 0.949 32.639 31.700 -0.016 0.000 1.074 41 K N -0.291 120.107 120.400 -0.004 0.000 2.103 41 K HA -0.440 nan 4.320 nan 0.000 0.207 41 K C 1.488 178.207 176.600 0.197 0.000 1.048 41 K CA 4.111 60.443 56.287 0.076 0.000 0.930 41 K CB -0.265 32.285 32.500 0.083 0.000 0.716 41 K HN 0.667 8.906 8.250 -0.018 0.000 0.444 42 N N -4.527 114.281 118.700 0.180 0.000 2.494 42 N HA -0.139 nan 4.740 nan 0.000 0.182 42 N C 0.639 176.347 175.510 0.330 0.000 1.076 42 N CA 1.904 55.117 53.050 0.272 0.000 0.908 42 N CB -0.577 38.007 38.487 0.162 0.000 0.967 42 N HN 0.046 8.494 8.380 0.112 0.000 0.449 43 V N -2.347 117.667 119.914 0.167 0.000 3.212 43 V HA 0.098 nan 4.120 nan 0.000 0.244 43 V C -1.004 175.002 176.094 -0.147 0.000 1.151 43 V CA 1.902 64.258 62.300 0.093 0.000 1.119 43 V CB 1.378 33.230 31.823 0.048 0.000 0.838 43 V HN -0.708 7.498 8.190 0.102 0.045 0.470 44 M N -1.303 118.160 119.600 -0.228 0.000 3.637 44 M HA 0.269 nan 4.480 nan 0.000 0.452 44 M C -1.498 174.517 176.300 -0.475 0.000 1.718 44 M CA -1.986 53.098 55.300 -0.360 0.000 0.690 44 M CB 1.246 33.803 32.600 -0.073 0.000 1.448 44 M HN 0.134 8.371 8.290 -0.088 0.000 0.524 45 G N 0.329 108.827 108.800 -0.503 0.000 2.380 45 G HA2 -0.083 nan 3.960 nan 0.000 0.242 45 G HA3 -0.083 nan 3.960 nan 0.000 0.242 45 G C -0.962 173.818 174.900 -0.201 0.000 1.298 45 G CA 0.324 45.368 45.100 -0.092 0.000 0.878 45 G HN -0.479 7.486 8.290 -0.541 0.000 0.542 46 H N 3.514 122.714 119.070 0.218 0.000 2.667 46 H HA 0.410 nan 4.556 nan 0.000 0.353 46 H C -1.324 174.165 175.328 0.269 0.000 1.072 46 H CA -2.530 53.638 56.048 0.200 0.000 1.214 46 H CB 3.050 32.865 29.762 0.089 0.000 1.600 46 H HN -0.040 8.265 8.280 0.041 0.000 0.527 47 N N 2.337 121.291 118.700 0.423 0.000 2.328 47 N HA 0.620 nan 4.740 nan 0.000 0.299 47 N C -1.499 174.237 175.510 0.377 0.000 1.179 47 N CA -1.567 51.688 53.050 0.342 0.000 0.793 47 N CB 2.480 41.138 38.487 0.286 0.000 1.366 47 N HN -0.098 8.553 8.380 0.453 0.000 0.493 48 M N 1.632 121.380 119.600 0.246 0.000 2.072 48 M HA 0.274 nan 4.480 nan 0.000 0.331 48 M C -2.004 174.319 176.300 0.039 0.000 1.004 48 M CA -1.806 53.575 55.300 0.135 0.000 0.952 48 M CB 0.970 33.569 32.600 -0.002 0.000 1.511 48 M HN 0.402 8.815 8.290 0.205 0.000 0.422 49 V N 7.610 127.441 119.914 -0.138 0.000 2.581 49 V HA 0.726 nan 4.120 nan 0.000 0.303 49 V C -2.122 173.676 176.094 -0.493 0.000 1.041 49 V CA -1.292 60.818 62.300 -0.318 0.000 0.907 49 V CB 2.537 34.032 31.823 -0.546 0.000 0.994 49 V HN 0.597 8.683 8.190 -0.174 0.000 0.442 50 L N 6.635 127.689 121.223 -0.282 0.000 2.356 50 L HA 0.854 nan 4.340 nan 0.000 0.277 50 L C -2.471 174.370 176.870 -0.049 0.000 0.996 50 L CA -1.270 53.471 54.840 -0.166 0.000 0.822 50 L CB 3.121 45.050 42.059 -0.215 0.000 1.256 50 L HN 0.714 8.834 8.230 -0.183 0.000 0.413 51 S N 4.228 120.039 115.700 0.184 0.000 2.819 51 S HA 0.662 nan 4.470 nan 0.000 0.299 51 S C -1.418 173.386 174.600 0.339 0.000 1.192 51 S CA -1.579 56.773 58.200 0.252 0.000 0.847 51 S CB 2.756 66.140 63.200 0.307 0.000 1.224 51 S HN 0.476 8.974 8.310 0.314 0.000 0.537 52 T N -5.341 109.363 114.554 0.249 0.000 2.868 52 T HA 0.310 nan 4.350 nan 0.000 0.292 52 T C 1.523 176.253 174.700 0.050 0.000 1.028 52 T CA -1.110 61.044 62.100 0.090 0.000 1.059 52 T CB 0.902 69.755 68.868 -0.026 0.000 0.991 52 T HN 0.430 8.792 8.240 0.203 0.000 0.531 53 A N 2.790 125.585 122.820 -0.041 0.000 1.940 53 A HA -0.322 nan 4.320 nan 0.000 0.219 53 A C 1.672 179.222 177.584 -0.057 0.000 1.176 53 A CA 3.060 55.072 52.037 -0.042 0.000 0.631 53 A CB -0.811 18.147 19.000 -0.071 0.000 0.814 53 A HN 0.628 8.601 8.150 -0.138 0.094 0.446 54 A N -3.693 119.094 122.820 -0.056 0.000 2.119 54 A HA -0.142 nan 4.320 nan 0.000 0.217 54 A C 0.850 178.413 177.584 -0.034 0.000 1.153 54 A CA 2.051 54.059 52.037 -0.048 0.000 0.692 54 A CB -0.432 18.541 19.000 -0.045 0.000 0.799 54 A HN 0.226 8.321 8.150 -0.070 0.013 0.458 55 D N -3.100 117.295 120.400 -0.009 0.000 2.360 55 D HA 0.254 nan 4.640 nan 0.000 0.210 55 D C 0.759 177.058 176.300 -0.002 0.000 1.047 55 D CA 0.894 54.903 54.000 0.015 0.000 0.854 55 D CB 0.574 41.414 40.800 0.066 0.000 0.936 55 D HN -0.244 7.963 8.370 0.006 0.167 0.514 56 M N 0.546 120.092 119.600 -0.090 0.000 2.065 56 M HA -0.464 nan 4.480 nan 0.000 0.259 56 M C 0.933 177.033 176.300 -0.334 0.000 1.069 56 M CA 4.697 59.775 55.300 -0.371 0.000 1.110 56 M CB -0.021 32.251 32.600 -0.546 0.000 1.328 56 M HN -0.906 7.285 8.290 -0.074 0.055 0.405 57 Q N -1.875 117.799 119.800 -0.211 0.000 2.061 57 Q HA -0.307 nan 4.340 nan 0.000 0.204 57 Q C 2.255 178.207 176.000 -0.080 0.000 0.984 57 Q CA 3.384 59.099 55.803 -0.147 0.000 0.846 57 Q CB -1.187 27.489 28.738 -0.104 0.000 0.902 57 Q HN 0.197 8.361 8.270 -0.177 0.000 0.421 58 G N -1.856 106.917 108.800 -0.044 0.000 2.418 58 G HA2 -0.349 nan 3.960 nan 0.000 0.217 58 G HA3 -0.349 nan 3.960 nan 0.000 0.217 58 G C 1.340 176.251 174.900 0.019 0.000 1.158 58 G CA 1.888 46.982 45.100 -0.009 0.000 0.771 58 G HN 0.190 8.452 8.290 -0.048 0.000 0.545 59 V N 2.868 122.811 119.914 0.049 0.000 2.343 59 V HA -0.387 nan 4.120 nan 0.000 0.247 59 V C 2.252 178.423 176.094 0.128 0.000 1.051 59 V CA 3.966 66.339 62.300 0.121 0.000 1.036 59 V CB -0.718 31.265 31.823 0.266 0.000 0.654 59 V HN -0.274 7.936 8.190 0.034 0.000 0.451 60 V N -0.603 119.354 119.914 0.071 0.000 2.295 60 V HA -0.480 nan 4.120 nan 0.000 0.246 60 V C 1.869 177.986 176.094 0.038 0.000 1.049 60 V CA 5.107 67.445 62.300 0.064 0.000 1.024 60 V CB -1.064 30.727 31.823 -0.052 0.000 0.648 60 V HN 0.326 8.503 8.190 -0.022 0.000 0.447 61 T N 2.384 116.943 114.554 0.008 0.000 2.652 61 T HA -0.412 nan 4.350 nan 0.000 0.267 61 T C 1.681 176.396 174.700 0.026 0.000 1.039 61 T CA 5.241 67.347 62.100 0.009 0.000 1.153 61 T CB -0.748 68.118 68.868 -0.003 0.000 0.863 61 T HN 0.542 8.775 8.240 -0.012 0.000 0.428 62 D N 0.977 121.395 120.400 0.031 0.000 2.219 62 D HA -0.136 nan 4.640 nan 0.000 0.205 62 D C 2.274 178.602 176.300 0.045 0.000 0.970 62 D CA 3.183 57.202 54.000 0.031 0.000 0.851 62 D CB -0.531 40.285 40.800 0.027 0.000 0.943 62 D HN 0.105 8.493 8.370 0.029 0.000 0.488 63 G N -0.177 108.666 108.800 0.072 0.000 2.421 63 G HA2 -0.316 nan 3.960 nan 0.000 0.216 63 G HA3 -0.316 nan 3.960 nan 0.000 0.216 63 G C 0.908 175.901 174.900 0.156 0.000 1.171 63 G CA 1.725 46.888 45.100 0.106 0.000 0.775 63 G HN 0.174 8.390 8.290 0.077 0.120 0.543 64 M N 1.837 121.512 119.600 0.124 0.000 2.080 64 M HA -0.416 nan 4.480 nan 0.000 0.260 64 M C 2.464 178.836 176.300 0.119 0.000 1.068 64 M CA 3.307 58.685 55.300 0.130 0.000 1.109 64 M CB 0.052 32.669 32.600 0.029 0.000 1.342 64 M HN -0.125 8.216 8.290 0.085 0.000 0.405 65 A N -1.172 121.683 122.820 0.059 0.000 1.908 65 A HA -0.270 nan 4.320 nan 0.000 0.218 65 A C 1.812 179.402 177.584 0.009 0.000 1.181 65 A CA 2.800 54.855 52.037 0.029 0.000 0.627 65 A CB -0.637 18.372 19.000 0.016 0.000 0.818 65 A HN -0.077 8.103 8.150 0.050 0.000 0.445 66 S N -4.361 111.339 115.700 0.001 0.000 2.419 66 S HA -0.180 nan 4.470 nan 0.000 0.233 66 S C 0.633 175.159 174.600 -0.123 0.000 1.016 66 S CA 1.591 59.763 58.200 -0.048 0.000 0.974 66 S CB 0.497 63.669 63.200 -0.048 0.000 0.786 66 S HN -0.472 7.852 8.310 0.022 0.000 0.492 67 G N -0.959 107.747 108.800 -0.155 0.000 2.782 67 G HA2 -0.286 nan 3.960 nan 0.000 0.228 67 G HA3 -0.286 nan 3.960 nan 0.000 0.228 67 G C -0.260 174.086 174.900 -0.923 0.000 1.372 67 G CA -0.318 44.561 45.100 -0.368 0.000 0.862 67 G HN -0.850 7.307 8.290 -0.015 0.123 0.547 68 L N -4.186 116.496 121.223 -0.903 0.000 2.141 68 L HA -0.161 nan 4.340 nan 0.000 0.209 68 L C 1.693 178.313 176.870 -0.417 0.000 1.094 68 L CA 2.844 57.176 54.840 -0.846 0.000 0.763 68 L CB -0.787 41.075 42.059 -0.328 0.000 0.908 68 L HN 0.327 8.241 8.230 -0.526 0.000 0.437 69 D N -1.074 119.153 120.400 -0.288 0.000 2.182 69 D HA -0.281 nan 4.640 nan 0.000 0.201 69 D C 0.751 176.955 176.300 -0.160 0.000 0.986 69 D CA 2.423 56.323 54.000 -0.167 0.000 0.847 69 D CB -0.908 39.819 40.800 -0.123 0.000 0.942 69 D HN 0.403 8.599 8.370 -0.291 0.000 0.467 70 K N -1.985 118.281 120.400 -0.225 0.000 2.397 70 K HA 0.198 nan 4.320 nan 0.000 0.202 70 K C -1.322 175.180 176.600 -0.164 0.000 1.022 70 K CA -0.805 55.387 56.287 -0.159 0.000 1.141 70 K CB 0.588 33.008 32.500 -0.133 0.000 0.857 70 K HN -0.695 7.240 8.250 -0.313 0.127 0.514 71 D N -1.346 118.915 120.400 -0.232 0.000 2.837 71 D HA -0.354 nan 4.640 nan 0.000 0.230 71 D C -0.693 175.602 176.300 -0.008 0.000 1.152 71 D CA 1.515 55.450 54.000 -0.108 0.000 0.736 71 D CB -1.956 38.864 40.800 0.035 0.000 1.084 71 D HN -0.023 7.985 8.370 -0.279 0.194 0.429 72 Y N -9.352 110.919 120.300 -0.048 0.000 3.589 72 Y HA -0.538 nan 4.550 nan 0.000 0.218 72 Y C -1.476 174.407 175.900 -0.029 0.000 1.234 72 Y CA 1.515 59.582 58.100 -0.056 0.000 1.576 72 Y CB -2.647 35.762 38.460 -0.084 0.000 1.487 72 Y HN -0.120 7.740 8.280 -0.639 0.036 0.616 73 L N -1.729 119.506 121.223 0.019 0.000 2.436 73 L HA 0.186 nan 4.340 nan 0.000 0.268 73 L C -1.199 175.645 176.870 -0.043 0.000 0.974 73 L CA -1.501 53.325 54.840 -0.025 0.000 0.826 73 L CB 3.835 45.797 42.059 -0.161 0.000 1.291 73 L HN -0.764 7.440 8.230 -0.042 0.000 0.406 74 K N 6.248 126.636 120.400 -0.020 0.000 2.412 74 K HA 0.136 nan 4.320 nan 0.000 0.284 74 K C -1.947 174.633 176.600 -0.033 0.000 1.046 74 K CA -2.212 54.063 56.287 -0.020 0.000 0.999 74 K CB 0.564 33.063 32.500 -0.002 0.000 0.941 74 K HN 0.432 8.684 8.250 0.002 0.000 0.474 75 P HA -0.013 nan 4.420 nan 0.000 0.268 75 P C -0.989 176.309 177.300 -0.002 0.000 1.205 75 P CA 0.284 63.373 63.100 -0.017 0.000 0.771 75 P CB 0.010 31.706 31.700 -0.008 0.000 0.858 76 D N -0.714 119.693 120.400 0.012 0.000 2.772 76 D HA -0.379 nan 4.640 nan 0.000 0.233 76 D C -1.024 175.286 176.300 0.016 0.000 1.143 76 D CA 1.217 55.231 54.000 0.022 0.000 0.700 76 D CB -0.478 40.334 40.800 0.020 0.000 1.076 76 D HN 0.254 8.637 8.370 0.020 0.000 0.430 77 D N -0.568 119.836 120.400 0.007 0.000 2.417 77 D HA -0.026 nan 4.640 nan 0.000 0.250 77 D C 1.555 177.871 176.300 0.027 0.000 1.166 77 D CA 0.485 54.493 54.000 0.014 0.000 0.881 77 D CB 1.410 42.216 40.800 0.009 0.000 1.164 77 D HN -0.480 7.870 8.370 -0.009 0.014 0.467 78 S N 6.664 122.382 115.700 0.029 0.000 2.489 78 S HA -0.052 nan 4.470 nan 0.000 0.228 78 S C 0.990 175.614 174.600 0.040 0.000 0.995 78 S CA 2.221 60.441 58.200 0.032 0.000 0.934 78 S CB -0.192 63.025 63.200 0.027 0.000 0.771 78 S HN 0.335 8.660 8.310 0.026 0.000 0.522 79 R N 0.334 120.863 120.500 0.048 0.000 2.299 79 R HA 0.021 nan 4.340 nan 0.000 0.197 79 R C -0.714 175.632 176.300 0.077 0.000 0.971 79 R CA 0.389 56.528 56.100 0.065 0.000 1.030 79 R CB 0.369 30.714 30.300 0.075 0.000 0.932 79 R HN -0.625 7.898 8.270 0.046 -0.226 0.477 80 V N 0.630 120.580 119.914 0.060 0.000 2.389 80 V HA -0.029 nan 4.120 nan 0.000 0.264 80 V C -0.317 175.789 176.094 0.019 0.000 1.049 80 V CA 0.661 62.989 62.300 0.048 0.000 0.932 80 V CB -0.516 31.330 31.823 0.037 0.000 1.011 80 V HN -0.890 7.262 8.190 0.050 0.068 0.475 81 I N 7.587 128.133 120.570 -0.041 0.000 2.439 81 I HA -0.142 nan 4.170 nan 0.000 0.251 81 I C -0.910 175.102 176.117 -0.175 0.000 1.139 81 I CA 2.013 63.229 61.300 -0.140 0.000 1.438 81 I CB 0.751 38.589 38.000 -0.271 0.000 1.085 81 I HN 0.307 8.499 8.210 -0.031 0.000 0.427 82 A N -5.832 116.903 122.820 -0.142 0.000 2.597 82 A HA 0.263 nan 4.320 nan 0.000 0.292 82 A C -3.284 174.319 177.584 0.032 0.000 1.057 82 A CA 0.002 51.999 52.037 -0.066 0.000 0.674 82 A CB 2.089 21.017 19.000 -0.120 0.000 1.278 82 A HN -0.799 7.278 8.150 -0.122 0.000 0.416 83 H N -5.013 114.045 119.070 -0.021 0.000 3.094 83 H HA 0.593 nan 4.556 nan 0.000 0.335 83 H C -1.582 173.763 175.328 0.029 0.000 1.254 83 H CA -1.141 54.898 56.048 -0.014 0.000 1.240 83 H CB 1.648 31.398 29.762 -0.020 0.000 1.936 83 H HN -0.066 8.103 8.280 -0.184 0.000 0.536 84 T N -1.733 112.845 114.554 0.040 0.000 2.810 84 T HA 0.359 nan 4.350 nan 0.000 0.277 84 T C -0.254 174.522 174.700 0.128 0.000 0.973 84 T CA -1.261 60.850 62.100 0.018 0.000 0.949 84 T CB 1.173 70.085 68.868 0.073 0.000 1.075 84 T HN 0.442 8.756 8.240 0.124 0.000 0.537 85 K N -1.175 119.288 120.400 0.106 0.000 2.132 85 K HA 0.064 nan 4.320 nan 0.000 0.240 85 K C -0.855 175.854 176.600 0.182 0.000 1.036 85 K CA -0.186 56.192 56.287 0.151 0.000 0.888 85 K CB 0.704 33.264 32.500 0.100 0.000 1.071 85 K HN 0.092 8.730 8.250 0.061 -0.352 0.502 86 L N 0.616 121.950 121.223 0.186 0.000 2.313 86 L HA 0.006 nan 4.340 nan 0.000 0.282 86 L C -0.594 176.384 176.870 0.180 0.000 1.092 86 L CA -0.062 54.909 54.840 0.218 0.000 0.831 86 L CB 0.525 42.728 42.059 0.241 0.000 1.159 86 L HN -0.460 8.089 8.230 0.162 -0.222 0.442 87 I N 0.672 121.357 120.570 0.191 0.000 2.910 87 I HA 0.542 nan 4.170 nan 0.000 0.310 87 I C -1.270 174.925 176.117 0.129 0.000 1.043 87 I CA -2.475 58.915 61.300 0.150 0.000 1.053 87 I CB 3.218 41.317 38.000 0.165 0.000 1.242 87 I HN 0.743 8.982 8.210 0.233 0.110 0.452 88 G N -1.106 107.687 108.800 -0.011 0.000 2.601 88 G HA2 0.579 nan 3.960 nan 0.000 0.317 88 G HA3 0.579 nan 3.960 nan 0.000 0.317 88 G C -0.881 173.652 174.900 -0.612 0.000 1.246 88 G CA -2.281 42.667 45.100 -0.252 0.000 1.012 88 G HN -0.170 8.416 8.290 -0.006 -0.300 0.494 89 S N 0.248 115.365 115.700 -0.971 0.000 2.558 89 S HA -0.273 nan 4.470 nan 0.000 0.288 89 S C 1.395 175.859 174.600 -0.227 0.000 1.318 89 S CA 0.874 58.685 58.200 -0.648 0.000 1.056 89 S CB -0.415 62.556 63.200 -0.383 0.000 0.853 89 S HN -0.101 7.724 8.310 -0.810 0.000 0.505 90 G N 5.136 113.882 108.800 -0.089 0.000 2.225 90 G HA2 -0.356 nan 3.960 nan 0.000 0.254 90 G HA3 -0.356 nan 3.960 nan 0.000 0.254 90 G C -0.644 174.249 174.900 -0.012 0.000 0.988 90 G CA 0.234 45.314 45.100 -0.034 0.000 0.625 90 G HN 0.684 8.950 8.290 -0.040 0.000 0.527 91 E N 1.263 121.459 120.200 -0.008 0.000 2.250 91 E HA 0.177 nan 4.350 nan 0.000 0.265 91 E C -1.812 174.824 176.600 0.061 0.000 1.033 91 E CA -0.819 55.596 56.400 0.024 0.000 0.888 91 E CB 1.885 31.599 29.700 0.022 0.000 1.151 91 E HN -0.442 7.840 8.360 -0.035 0.058 0.412 92 K N -0.547 119.884 120.400 0.050 0.000 2.477 92 K HA 0.643 nan 4.320 nan 0.000 0.255 92 K C -1.939 174.688 176.600 0.044 0.000 0.952 92 K CA -1.253 55.065 56.287 0.052 0.000 0.826 92 K CB 2.861 35.380 32.500 0.032 0.000 1.331 92 K HN 0.054 8.326 8.250 0.037 0.000 0.437 93 D N 1.632 122.057 120.400 0.043 0.000 2.717 93 D HA 0.260 nan 4.640 nan 0.000 0.223 93 D C -2.149 174.157 176.300 0.010 0.000 1.240 93 D CA -0.106 53.910 54.000 0.028 0.000 0.801 93 D CB 3.331 44.159 40.800 0.046 0.000 1.556 93 D HN 0.035 8.434 8.370 0.048 0.000 0.462 94 S N 1.425 117.119 115.700 -0.010 0.000 2.634 94 S HA 0.909 nan 4.470 nan 0.000 0.296 94 S C -2.066 172.516 174.600 -0.029 0.000 1.104 94 S CA -1.115 57.068 58.200 -0.030 0.000 0.920 94 S CB 3.506 66.676 63.200 -0.050 0.000 1.111 94 S HN -0.065 8.239 8.310 -0.011 0.000 0.493 95 V N 0.725 120.624 119.914 -0.025 0.000 2.668 95 V HA 0.371 nan 4.120 nan 0.000 0.304 95 V C -2.005 174.096 176.094 0.013 0.000 1.071 95 V CA -1.032 61.267 62.300 -0.002 0.000 0.894 95 V CB 4.015 35.850 31.823 0.020 0.000 1.008 95 V HN 0.202 8.374 8.190 -0.031 0.000 0.425 96 T N 10.356 124.907 114.554 -0.005 0.000 2.824 96 T HA 0.826 nan 4.350 nan 0.000 0.280 96 T C -1.386 173.339 174.700 0.043 0.000 0.995 96 T CA -0.977 61.087 62.100 -0.059 0.000 1.009 96 T CB 0.428 69.241 68.868 -0.092 0.000 0.955 96 T HN -0.171 8.066 8.240 -0.005 0.000 0.452 97 F N 2.587 122.545 119.950 0.012 0.000 2.603 97 F HA 0.388 nan 4.527 nan 0.000 0.317 97 F C -2.247 173.561 175.800 0.014 0.000 1.066 97 F CA -2.870 55.133 58.000 0.004 0.000 0.941 97 F CB 2.805 41.801 39.000 -0.008 0.000 1.291 97 F HN 0.587 8.581 8.300 -0.509 0.000 0.472 98 D N 0.780 121.325 120.400 0.242 0.000 2.348 98 D HA 0.005 nan 4.640 nan 0.000 0.253 98 D C 1.423 177.864 176.300 0.236 0.000 1.161 98 D CA 0.980 55.063 54.000 0.138 0.000 0.876 98 D CB 0.067 40.928 40.800 0.102 0.000 1.160 98 D HN 0.030 8.566 8.370 0.277 0.000 0.459 99 V N 4.390 124.364 119.914 0.101 0.000 2.626 99 V HA -0.313 nan 4.120 nan 0.000 0.252 99 V C 1.560 177.700 176.094 0.077 0.000 1.067 99 V CA 3.360 65.720 62.300 0.100 0.000 1.081 99 V CB -0.621 31.207 31.823 0.007 0.000 0.686 99 V HN 0.174 8.377 8.190 0.020 0.000 0.468 100 S N -0.455 115.282 115.700 0.063 0.000 2.442 100 S HA -0.291 nan 4.470 nan 0.000 0.236 100 S C 1.222 175.851 174.600 0.048 0.000 1.007 100 S CA 2.598 60.827 58.200 0.047 0.000 0.965 100 S CB -0.550 62.674 63.200 0.040 0.000 0.773 100 S HN 0.280 8.601 8.310 0.060 0.025 0.504 101 K N 0.025 120.460 120.400 0.058 0.000 2.555 101 K HA -0.125 nan 4.320 nan 0.000 0.193 101 K C -0.849 175.742 176.600 -0.014 0.000 1.032 101 K CA 0.767 57.070 56.287 0.026 0.000 1.004 101 K CB 0.160 32.665 32.500 0.009 0.000 0.804 101 K HN -0.679 7.490 8.250 0.093 0.138 0.496 102 L N -0.995 120.217 121.223 -0.018 0.000 2.362 102 L HA 0.217 nan 4.340 nan 0.000 0.275 102 L C -0.806 176.117 176.870 0.089 0.000 0.998 102 L CA -1.004 53.803 54.840 -0.055 0.000 0.820 102 L CB 1.368 43.275 42.059 -0.255 0.000 1.270 102 L HN -0.408 7.661 8.230 0.016 0.171 0.415 103 K N 2.539 123.072 120.400 0.223 0.000 2.087 103 K HA 0.224 nan 4.320 nan 0.000 0.255 103 K C 0.003 176.705 176.600 0.171 0.000 0.988 103 K CA -1.122 55.262 56.287 0.162 0.000 0.915 103 K CB 0.789 33.371 32.500 0.136 0.000 1.043 103 K HN 0.609 9.088 8.250 0.381 0.000 0.457 104 E N 1.154 121.413 120.200 0.099 0.000 2.392 104 E HA -0.160 nan 4.350 nan 0.000 0.259 104 E C 0.569 177.205 176.600 0.060 0.000 1.108 104 E CA 1.021 57.468 56.400 0.079 0.000 0.916 104 E CB 0.207 29.936 29.700 0.048 0.000 0.989 104 E HN 0.293 8.699 8.360 0.076 0.000 0.432 105 G N 1.500 110.324 108.800 0.041 0.000 2.323 105 G HA2 -0.482 nan 3.960 nan 0.000 0.292 105 G HA3 -0.482 nan 3.960 nan 0.000 0.292 105 G C -1.155 173.723 174.900 -0.037 0.000 1.040 105 G CA 0.512 45.614 45.100 0.004 0.000 0.942 105 G HN 0.639 8.959 8.290 0.050 0.000 0.506 106 E N -1.923 118.233 120.200 -0.075 0.000 2.308 106 E HA 0.142 nan 4.350 nan 0.000 0.275 106 E C -2.027 174.308 176.600 -0.441 0.000 0.890 106 E CA -1.777 54.459 56.400 -0.274 0.000 0.754 106 E CB 2.539 32.039 29.700 -0.333 0.000 1.207 106 E HN -0.168 8.190 8.360 -0.004 0.000 0.426 107 Q N 2.823 122.359 119.800 -0.440 0.000 2.274 107 Q HA 0.338 nan 4.340 nan 0.000 0.256 107 Q C -0.999 174.716 176.000 -0.476 0.000 0.927 107 Q CA -0.868 54.746 55.803 -0.314 0.000 0.939 107 Q CB 1.183 29.830 28.738 -0.152 0.000 1.201 107 Q HN 0.365 8.414 8.270 -0.368 0.000 0.426 108 Y N 3.013 123.333 120.300 0.033 0.000 2.587 108 Y HA 0.687 nan 4.550 nan 0.000 0.337 108 Y C -0.517 175.438 175.900 0.092 0.000 1.065 108 Y CA -1.989 56.144 58.100 0.055 0.000 1.126 108 Y CB 3.565 42.044 38.460 0.032 0.000 1.279 108 Y HN -0.248 8.101 8.280 0.116 0.000 0.489 109 M N -0.431 119.361 119.600 0.319 0.000 2.326 109 M HA 0.562 nan 4.480 nan 0.000 0.292 109 M C -1.853 174.705 176.300 0.430 0.000 1.081 109 M CA -1.380 54.093 55.300 0.289 0.000 0.919 109 M CB 3.355 36.114 32.600 0.265 0.000 1.634 109 M HN 0.697 9.215 8.290 0.380 0.000 0.451 110 F N -0.748 119.342 119.950 0.234 0.000 2.425 110 F HA 1.009 nan 4.527 nan 0.000 0.331 110 F C -2.376 173.599 175.800 0.291 0.000 1.085 110 F CA -2.401 55.636 58.000 0.061 0.000 1.028 110 F CB 1.707 40.653 39.000 -0.091 0.000 1.177 110 F HN 0.424 8.687 8.300 -0.061 0.000 0.487 111 F N -3.877 116.252 119.950 0.298 0.000 2.773 111 F HA 0.666 nan 4.527 nan 0.000 0.314 111 F C -2.724 173.339 175.800 0.439 0.000 1.160 111 F CA -1.931 56.263 58.000 0.322 0.000 0.920 111 F CB 2.079 41.167 39.000 0.148 0.000 1.323 111 F HN 0.248 8.439 8.300 -0.181 0.000 0.457 112 C N 0.817 120.490 119.300 0.622 0.000 2.351 112 C HA 0.578 nan 4.460 nan 0.000 0.326 112 C C -0.135 175.107 174.990 0.420 0.000 1.272 112 C CA -1.978 57.324 59.018 0.474 0.000 1.650 112 C CB 2.335 30.294 27.740 0.365 0.000 2.257 112 C HN 0.096 8.675 8.230 0.582 0.000 0.505 113 T N 3.390 118.150 114.554 0.343 0.000 3.107 113 T HA 0.131 nan 4.350 nan 0.000 0.249 113 T C 0.355 175.098 174.700 0.072 0.000 1.096 113 T CA -0.845 61.416 62.100 0.267 0.000 1.012 113 T CB -0.192 68.840 68.868 0.273 0.000 0.977 113 T HN 0.291 9.013 8.240 0.309 -0.296 0.527 114 F N 5.608 125.459 119.950 -0.166 0.000 2.608 114 F HA 0.020 nan 4.527 nan 0.000 0.380 114 F C -1.898 173.524 175.800 -0.630 0.000 1.083 114 F CA -2.433 55.194 58.000 -0.620 0.000 1.266 114 F CB 0.609 39.200 39.000 -0.682 0.000 1.076 114 F HN -0.919 7.484 8.300 0.242 0.042 0.574 115 P HA -0.169 nan 4.420 nan 0.000 0.255 115 P C -1.219 176.068 177.300 -0.022 0.000 1.173 115 P CA 1.497 64.386 63.100 -0.351 0.000 0.780 115 P CB -0.686 30.738 31.700 -0.459 0.000 0.758 116 G N 2.010 110.839 108.800 0.048 0.000 2.279 116 G HA2 -0.360 nan 3.960 nan 0.000 0.223 116 G HA3 -0.360 nan 3.960 nan 0.000 0.223 116 G C 1.152 176.193 174.900 0.234 0.000 1.015 116 G CA 0.153 45.336 45.100 0.138 0.000 0.621 116 G HN 0.313 8.607 8.290 0.006 0.000 0.506 117 H N 2.602 121.718 119.070 0.077 0.000 2.462 117 H HA -0.146 nan 4.556 nan 0.000 0.292 117 H C 1.626 176.961 175.328 0.011 0.000 1.049 117 H CA 2.125 58.189 56.048 0.028 0.000 1.334 117 H CB 0.185 29.978 29.762 0.051 0.000 1.404 117 H HN -0.039 8.316 8.280 0.263 0.084 0.544 118 S N -0.813 114.985 115.700 0.163 0.000 2.481 118 S HA -0.209 nan 4.470 nan 0.000 0.231 118 S C 0.331 174.950 174.600 0.032 0.000 0.996 118 S CA 2.506 60.773 58.200 0.113 0.000 0.942 118 S CB -0.956 62.290 63.200 0.078 0.000 0.768 118 S HN 0.161 8.563 8.310 0.153 0.000 0.520 119 A N 1.627 124.458 122.820 0.019 0.000 1.933 119 A HA -0.171 nan 4.320 nan 0.000 0.218 119 A C 0.988 178.557 177.584 -0.025 0.000 1.175 119 A CA 2.903 54.933 52.037 -0.010 0.000 0.628 119 A CB -0.021 18.976 19.000 -0.006 0.000 0.814 119 A HN -0.296 7.854 8.150 0.042 0.025 0.444 120 L N -5.226 115.974 121.223 -0.038 0.000 2.357 120 L HA 0.183 nan 4.340 nan 0.000 0.211 120 L C 0.897 177.711 176.870 -0.093 0.000 1.075 120 L CA 0.703 55.496 54.840 -0.078 0.000 0.830 120 L CB 0.132 42.112 42.059 -0.131 0.000 0.996 120 L HN -0.499 7.612 8.230 -0.023 0.105 0.467 121 M N 0.551 120.093 119.600 -0.097 0.000 2.754 121 M HA 0.060 nan 4.480 nan 0.000 0.327 121 M C -1.992 174.415 176.300 0.179 0.000 1.288 121 M CA -0.077 55.131 55.300 -0.153 0.000 1.324 121 M CB -0.763 31.538 32.600 -0.499 0.000 1.169 121 M HN 0.164 8.327 8.290 -0.040 0.103 0.494 122 K N 0.122 120.613 120.400 0.150 0.000 2.568 122 K HA 0.667 nan 4.320 nan 0.000 0.273 122 K C -1.726 174.685 176.600 -0.314 0.000 0.951 122 K CA -1.750 54.537 56.287 -0.000 0.000 0.854 122 K CB 3.701 36.203 32.500 0.004 0.000 1.424 122 K HN -0.431 7.874 8.250 0.091 0.000 0.427 123 G N -1.132 107.158 108.800 -0.849 0.000 2.645 123 G HA2 0.389 nan 3.960 nan 0.000 0.292 123 G HA3 0.389 nan 3.960 nan 0.000 0.292 123 G C -2.016 172.563 174.900 -0.535 0.000 1.415 123 G CA 0.251 44.877 45.100 -0.790 0.000 0.785 123 G HN 0.050 7.791 8.290 -0.915 0.000 0.483 124 T N -2.201 112.302 114.554 -0.085 0.000 2.902 124 T HA 0.693 nan 4.350 nan 0.000 0.283 124 T C -1.657 173.217 174.700 0.291 0.000 1.009 124 T CA -2.383 59.777 62.100 0.101 0.000 1.051 124 T CB 1.868 70.778 68.868 0.068 0.000 0.999 124 T HN 0.141 8.378 8.240 -0.005 0.000 0.474 125 L N 1.855 123.259 121.223 0.302 0.000 2.342 125 L HA 0.842 nan 4.340 nan 0.000 0.271 125 L C -2.369 174.626 176.870 0.209 0.000 1.008 125 L CA -1.292 53.689 54.840 0.235 0.000 0.818 125 L CB 2.927 45.099 42.059 0.188 0.000 1.296 125 L HN 0.101 8.387 8.230 0.289 0.117 0.427 126 T N 4.161 118.785 114.554 0.116 0.000 2.923 126 T HA 0.447 nan 4.350 nan 0.000 0.311 126 T C -1.606 173.116 174.700 0.035 0.000 1.183 126 T CA -1.296 60.883 62.100 0.130 0.000 1.020 126 T CB 2.986 71.914 68.868 0.100 0.000 1.165 126 T HN -0.262 8.009 8.240 0.052 0.000 0.482 127 L N 4.555 125.809 121.223 0.051 0.000 2.436 127 L HA 0.592 nan 4.340 nan 0.000 0.265 127 L C -0.675 176.202 176.870 0.011 0.000 1.168 127 L CA 0.492 55.332 54.840 -0.001 0.000 0.815 127 L CB 0.706 42.780 42.059 0.025 0.000 1.109 127 L HN 0.464 8.767 8.230 0.122 0.000 0.462 128 K N 0.000 120.400 120.400 0.000 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.295 56.287 0.013 0.000 0.838 128 K CB 0.000 32.509 32.500 0.015 0.000 1.064 128 K HN 0.000 8.242 8.250 -0.014 0.000 0.543