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 3fvi_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 0.000 177.837 177.584 0.421 0.000 1.274 1 A CA 0.000 52.179 52.037 0.236 0.000 0.836 1 A CB 0.000 19.181 19.000 0.301 0.000 0.831 2 L N 0.317 121.862 121.223 0.536 0.000 2.129 2 L HA -0.135 4.205 4.340 0.001 0.000 0.212 2 L C 2.075 179.089 176.870 0.240 0.000 1.087 2 L CA 2.315 57.372 54.840 0.361 0.000 0.757 2 L CB -0.504 41.563 42.059 0.013 0.000 0.896 2 L HN 0.780 nan 8.230 nan 0.000 0.434 3 W N -0.674 120.709 121.300 0.139 0.000 2.353 3 W HA -0.250 4.410 4.660 -0.000 0.000 0.319 3 W C 2.531 179.114 176.519 0.106 0.000 1.207 3 W CA 1.208 58.611 57.345 0.097 0.000 1.291 3 W CB -0.835 28.656 29.460 0.051 0.000 1.159 3 W HN 0.204 nan 8.180 nan 0.000 0.478 4 Q N -0.359 119.627 119.800 0.310 0.000 2.096 4 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 4 Q C 1.987 178.122 176.000 0.223 0.000 0.982 4 Q CA 1.700 57.625 55.803 0.204 0.000 0.850 4 Q CB -1.149 27.530 28.738 -0.099 0.000 0.901 4 Q HN 0.142 nan 8.270 nan 0.000 0.422 5 F N 1.263 121.296 119.950 0.139 0.000 2.192 5 F HA -0.202 4.326 4.527 0.002 0.000 0.301 5 F C 2.171 178.013 175.800 0.069 0.000 1.079 5 F CA 1.547 59.620 58.000 0.120 0.000 1.303 5 F CB -0.223 38.909 39.000 0.220 0.000 1.024 5 F HN -0.011 nan 8.300 nan 0.000 0.494 6 R N -0.564 119.965 120.500 0.048 0.000 2.075 6 R HA -0.109 4.232 4.340 0.001 0.000 0.232 6 R C 2.402 178.702 176.300 0.001 0.000 1.126 6 R CA 1.552 57.620 56.100 -0.054 0.000 0.963 6 R CB -0.478 29.829 30.300 0.012 0.000 0.858 6 R HN 0.211 nan 8.270 nan 0.000 0.435 7 S N 0.612 116.368 115.700 0.093 0.000 2.356 7 S HA -0.136 4.335 4.470 0.001 0.000 0.223 7 S C 1.898 176.556 174.600 0.098 0.000 1.032 7 S CA 1.601 59.900 58.200 0.165 0.000 1.005 7 S CB -0.111 63.308 63.200 0.366 0.000 0.867 7 S HN 0.321 nan 8.310 nan 0.000 0.449 8 M N 0.612 120.163 119.600 -0.082 0.000 2.080 8 M HA -0.106 4.375 4.480 0.001 0.000 0.260 8 M C 2.008 178.277 176.300 -0.051 0.000 1.068 8 M CA 1.523 56.744 55.300 -0.131 0.000 1.109 8 M CB -0.678 31.817 32.600 -0.176 0.000 1.342 8 M HN 0.296 nan 8.290 nan 0.000 0.405 9 I N -0.098 120.405 120.570 -0.113 0.000 2.163 9 I HA -0.334 3.837 4.170 0.001 0.000 0.243 9 I C 2.482 178.611 176.117 0.019 0.000 1.085 9 I CA 1.463 62.715 61.300 -0.081 0.000 1.347 9 I CB -0.589 37.336 38.000 -0.125 0.000 1.044 9 I HN 0.306 nan 8.210 nan 0.000 0.408 10 K N 0.105 120.518 120.400 0.023 0.000 2.063 10 K HA -0.263 4.057 4.320 0.001 0.000 0.208 10 K C 2.353 178.980 176.600 0.046 0.000 1.048 10 K CA 1.881 58.187 56.287 0.032 0.000 0.928 10 K CB -0.412 32.112 32.500 0.039 0.000 0.713 10 K HN 0.484 nan 8.250 nan 0.000 0.442 11 c N 0.592 119.236 118.600 0.074 0.000 2.413 11 c HA -0.099 4.472 4.570 0.001 0.000 0.278 11 c C 2.750 176.878 174.090 0.062 0.000 1.224 11 c CA 1.546 57.931 56.329 0.094 0.000 1.732 11 c CB -0.889 41.721 42.510 0.166 0.000 2.050 11 c HN 0.528 nan 8.230 nan 0.000 0.463 12 A N -0.577 122.271 122.820 0.046 0.000 2.168 12 A HA 0.301 4.622 4.320 0.001 0.000 0.215 12 A C 1.026 178.634 177.584 0.040 0.000 1.152 12 A CA 1.009 53.066 52.037 0.034 0.000 0.716 12 A CB -0.422 18.585 19.000 0.011 0.000 0.794 12 A HN 0.720 nan 8.150 nan 0.000 0.465 13 I N -1.035 119.564 120.570 0.047 0.000 2.867 13 I HA 0.183 4.354 4.170 0.001 0.000 0.282 13 I C -2.188 173.937 176.117 0.014 0.000 1.437 13 I CA -1.711 59.620 61.300 0.051 0.000 0.918 13 I CB 1.456 39.525 38.000 0.116 0.000 1.612 13 I HN -0.062 nan 8.210 nan 0.000 0.592 14 P HA -0.282 nan 4.420 nan 0.000 0.217 14 P C 1.491 178.753 177.300 -0.065 0.000 0.937 14 P CA 2.094 65.184 63.100 -0.016 0.000 1.028 14 P CB 0.056 31.750 31.700 -0.010 0.000 0.735 15 G N -1.418 107.326 108.800 -0.094 0.000 3.234 15 G HA2 0.043 4.004 3.960 0.001 0.000 0.221 15 G HA3 0.043 4.004 3.960 0.001 0.000 0.221 15 G C 0.388 175.062 174.900 -0.378 0.000 1.229 15 G CA 0.034 45.024 45.100 -0.184 0.000 0.909 15 G HN 0.363 nan 8.290 nan 0.000 0.510 16 S N 0.208 115.742 115.700 -0.277 0.000 2.576 16 S HA 0.238 4.708 4.470 0.001 0.000 0.276 16 S C -0.023 174.299 174.600 -0.464 0.000 1.339 16 S CA -0.454 57.565 58.200 -0.301 0.000 1.039 16 S CB 0.287 63.470 63.200 -0.028 0.000 0.902 16 S HN 0.428 nan 8.310 nan 0.000 0.516 17 H N 4.071 123.085 119.070 -0.093 0.000 2.317 17 H HA 0.256 4.814 4.556 0.002 0.000 0.231 17 H C -2.024 173.237 175.328 -0.112 0.000 1.442 17 H CA -1.730 54.264 56.048 -0.090 0.000 1.336 17 H CB 0.390 30.084 29.762 -0.113 0.000 1.533 17 H HN 0.455 nan 8.280 nan 0.000 0.522 18 P HA -0.286 nan 4.420 nan 0.000 0.218 18 P C 1.870 179.210 177.300 0.067 0.000 1.132 18 P CA 1.016 64.195 63.100 0.130 0.000 0.968 18 P CB 0.367 32.109 31.700 0.070 0.000 0.783 19 L N -2.242 119.002 121.223 0.035 0.000 2.187 19 L HA -0.093 4.247 4.340 0.001 0.000 0.213 19 L C 2.331 179.202 176.870 0.001 0.000 1.100 19 L CA 1.827 56.679 54.840 0.019 0.000 0.765 19 L CB -0.982 41.072 42.059 -0.008 0.000 0.904 19 L HN -0.035 nan 8.230 nan 0.000 0.437 20 M N -1.944 117.645 119.600 -0.019 0.000 2.447 20 M HA -0.034 4.447 4.480 0.001 0.000 0.266 20 M C 1.468 177.722 176.300 -0.077 0.000 1.120 20 M CA 1.013 56.288 55.300 -0.042 0.000 1.166 20 M CB 0.043 32.609 32.600 -0.056 0.000 1.349 20 M HN 0.158 nan 8.290 nan 0.000 0.463 21 D N -0.310 119.974 120.400 -0.194 0.000 2.144 21 D HA -0.021 4.620 4.640 0.001 0.000 0.207 21 D C 1.452 177.529 176.300 -0.372 0.000 0.970 21 D CA 1.451 55.212 54.000 -0.397 0.000 0.853 21 D CB -0.188 40.077 40.800 -0.892 0.000 1.007 21 D HN 0.343 nan 8.370 nan 0.000 0.469 22 F N 0.399 120.340 119.950 -0.015 0.000 2.754 22 F HA 0.156 4.684 4.527 0.002 0.000 0.297 22 F C 0.896 176.681 175.800 -0.026 0.000 1.122 22 F CA -0.607 57.303 58.000 -0.151 0.000 1.400 22 F CB -0.599 38.199 39.000 -0.336 0.000 1.117 22 F HN -0.230 nan 8.300 nan 0.000 0.587 23 N N 1.464 120.255 118.700 0.151 0.000 2.497 23 N HA 0.038 4.779 4.740 0.001 0.000 0.271 23 N C -0.328 175.263 175.510 0.135 0.000 1.142 23 N CA 0.247 53.380 53.050 0.139 0.000 0.965 23 N CB -0.064 38.474 38.487 0.085 0.000 1.077 23 N HN 0.051 nan 8.380 nan 0.000 0.462 24 N N 1.825 120.609 118.700 0.141 0.000 2.648 24 N HA -0.283 4.458 4.740 0.001 0.000 0.265 24 N C -1.831 173.778 175.510 0.166 0.000 1.100 24 N CA 0.650 53.772 53.050 0.120 0.000 0.715 24 N CB -1.323 37.209 38.487 0.074 0.000 0.881 24 N HN 0.586 nan 8.380 nan 0.000 0.548 25 Y N -0.094 120.222 120.300 0.027 0.000 2.470 25 Y HA 0.540 5.090 4.550 0.001 0.000 0.341 25 Y C 0.822 176.720 175.900 -0.004 0.000 1.021 25 Y CA 0.788 58.886 58.100 -0.002 0.000 1.025 25 Y CB 1.149 39.585 38.460 -0.041 0.000 1.266 25 Y HN 0.548 nan 8.280 nan 0.000 0.448 26 G N 2.375 111.046 108.800 -0.216 0.000 2.575 26 G HA2 -0.306 3.655 3.960 0.001 0.000 0.267 26 G HA3 -0.306 3.655 3.960 0.001 0.000 0.267 26 G C 0.462 175.332 174.900 -0.050 0.000 1.264 26 G CA 0.069 45.096 45.100 -0.122 0.000 0.935 26 G HN 1.038 nan 8.290 nan 0.000 0.568 27 c N -1.149 117.427 118.600 -0.041 0.000 3.065 27 c HA 0.486 5.057 4.570 0.001 0.000 0.285 27 c C 1.791 175.647 174.090 -0.389 0.000 1.257 27 c CA 0.945 57.147 56.329 -0.212 0.000 1.691 27 c CB -0.915 41.412 42.510 -0.304 0.000 2.089 27 c HN 0.503 nan 8.230 nan 0.000 0.630 28 Y N -1.231 119.120 120.300 0.085 0.000 2.467 28 Y HA 0.226 4.776 4.550 0.001 0.000 0.259 28 Y C 1.523 177.508 175.900 0.142 0.000 1.084 28 Y CA -0.224 57.939 58.100 0.104 0.000 1.275 28 Y CB -0.207 38.311 38.460 0.096 0.000 1.208 28 Y HN 0.071 nan 8.280 nan 0.000 0.511 29 c N 2.674 121.445 118.600 0.285 0.000 2.551 29 c HA 0.619 5.189 4.570 0.001 0.000 0.369 29 c C 1.118 175.338 174.090 0.217 0.000 1.154 29 c CA 0.407 56.891 56.329 0.258 0.000 1.456 29 c CB -1.928 40.717 42.510 0.224 0.000 2.037 29 c HN 0.715 nan 8.230 nan 0.000 0.547 30 G N 2.298 111.234 108.800 0.226 0.000 2.357 30 G HA2 0.254 4.215 3.960 0.001 0.000 0.289 30 G HA3 0.254 4.215 3.960 0.001 0.000 0.289 30 G C -1.081 173.927 174.900 0.180 0.000 1.302 30 G CA -1.044 44.164 45.100 0.181 0.000 0.936 30 G HN 0.515 nan 8.290 nan 0.000 0.513 31 L N 1.444 122.746 121.223 0.132 0.000 2.529 31 L HA 0.468 4.808 4.340 0.001 0.000 0.287 31 L C 1.583 178.523 176.870 0.116 0.000 1.241 31 L CA 2.642 57.563 54.840 0.135 0.000 0.857 31 L CB 0.066 42.171 42.059 0.077 0.000 1.113 31 L HN 2.782 nan 8.230 nan 0.000 0.504 32 G N 2.578 111.457 108.800 0.131 0.000 2.740 32 G HA2 0.286 4.247 3.960 0.001 0.000 0.250 32 G HA3 0.286 4.247 3.960 0.001 0.000 0.250 32 G C -0.040 174.897 174.900 0.063 0.000 1.358 32 G CA -0.212 44.940 45.100 0.087 0.000 0.897 32 G HN 1.911 nan 8.290 nan 0.000 0.567 33 G N -1.913 106.872 108.800 -0.025 0.000 2.387 33 G HA2 0.792 4.753 3.960 0.001 0.000 0.309 33 G HA3 0.792 4.753 3.960 0.001 0.000 0.309 33 G C -0.547 174.126 174.900 -0.378 0.000 1.641 33 G CA 0.988 45.921 45.100 -0.277 0.000 0.904 33 G HN 2.634 nan 8.290 nan 0.000 0.661 34 S N 0.472 115.722 115.700 -0.750 0.000 2.643 34 S HA 0.988 5.458 4.470 0.001 0.000 0.270 34 S C 0.700 175.152 174.600 -0.248 0.000 1.166 34 S CA 0.397 58.412 58.200 -0.309 0.000 0.815 34 S CB 1.333 64.458 63.200 -0.126 0.000 1.139 34 S HN 2.848 nan 8.310 nan 0.000 0.472 35 G N 0.723 109.523 108.800 -0.000 0.000 2.569 35 G HA2 -0.080 3.881 3.960 0.001 0.000 0.259 35 G HA3 -0.080 3.881 3.960 0.001 0.000 0.259 35 G C -0.229 174.768 174.900 0.162 0.000 1.263 35 G CA -0.091 45.040 45.100 0.052 0.000 0.928 35 G HN 1.698 nan 8.290 nan 0.000 0.572 36 T N 3.449 118.075 114.554 0.121 0.000 2.771 36 T HA 0.565 4.916 4.350 0.001 0.000 0.291 36 T C -2.205 172.599 174.700 0.174 0.000 0.954 36 T CA -0.466 61.717 62.100 0.138 0.000 1.045 36 T CB 1.630 70.540 68.868 0.069 0.000 0.917 36 T HN 0.504 nan 8.240 nan 0.000 0.484 37 P HA 0.020 nan 4.420 nan 0.000 0.265 37 P C 1.148 178.485 177.300 0.063 0.000 1.193 37 P CA -0.241 62.995 63.100 0.226 0.000 0.765 37 P CB 0.459 32.230 31.700 0.118 0.000 0.823 38 V N -0.318 119.583 119.914 -0.022 0.000 3.306 38 V HA 0.062 4.183 4.120 0.001 0.000 0.264 38 V C 0.344 176.343 176.094 -0.157 0.000 1.149 38 V CA 1.399 63.578 62.300 -0.201 0.000 1.143 38 V CB -1.198 30.304 31.823 -0.535 0.000 0.767 38 V HN 0.656 nan 8.190 nan 0.000 0.476 39 D N -2.672 117.720 120.400 -0.013 0.000 2.879 39 D HA 0.103 4.743 4.640 0.001 0.000 0.346 39 D C 0.791 177.140 176.300 0.081 0.000 1.390 39 D CA -0.081 53.958 54.000 0.065 0.000 0.838 39 D CB 0.605 41.501 40.800 0.159 0.000 1.416 39 D HN -0.083 nan 8.370 nan 0.000 0.493 40 E N -0.989 119.260 120.200 0.082 0.000 2.077 40 E HA -0.149 4.202 4.350 0.001 0.000 0.193 40 E C 1.830 178.471 176.600 0.068 0.000 0.989 40 E CA 0.888 57.327 56.400 0.064 0.000 0.800 40 E CB 0.014 29.748 29.700 0.058 0.000 0.746 40 E HN 0.391 nan 8.360 nan 0.000 0.452 41 L N 1.581 122.842 121.223 0.063 0.000 2.017 41 L HA -0.182 4.159 4.340 0.001 0.000 0.208 41 L C 1.943 178.840 176.870 0.045 0.000 1.073 41 L CA 2.162 56.993 54.840 -0.016 0.000 0.745 41 L CB -0.638 41.287 42.059 -0.223 0.000 0.894 41 L HN 0.083 nan 8.230 nan 0.000 0.432 42 D N -0.572 119.916 120.400 0.148 0.000 2.149 42 D HA -0.204 4.437 4.640 0.001 0.000 0.198 42 D C 2.313 178.701 176.300 0.147 0.000 0.990 42 D CA 1.175 55.300 54.000 0.209 0.000 0.839 42 D CB 0.003 40.931 40.800 0.214 0.000 0.948 42 D HN 0.301 nan 8.370 nan 0.000 0.460 43 R N -0.609 119.938 120.500 0.078 0.000 2.148 43 R HA -0.065 4.276 4.340 0.001 0.000 0.227 43 R C 2.507 178.815 176.300 0.013 0.000 1.103 43 R CA 0.833 56.935 56.100 0.002 0.000 0.983 43 R CB -0.397 29.904 30.300 0.001 0.000 0.874 43 R HN 0.311 nan 8.270 nan 0.000 0.451 44 c N -0.338 118.317 118.600 0.091 0.000 2.436 44 c HA -0.160 4.410 4.570 0.001 0.000 0.277 44 c C 2.893 177.088 174.090 0.175 0.000 1.241 44 c CA 0.391 56.805 56.329 0.142 0.000 1.721 44 c CB -0.820 41.881 42.510 0.318 0.000 2.043 44 c HN 0.614 nan 8.230 nan 0.000 0.472 45 c N 0.248 119.008 118.600 0.266 0.000 2.413 45 c HA -0.137 4.434 4.570 0.001 0.000 0.277 45 c C 2.654 176.839 174.090 0.159 0.000 1.265 45 c CA 1.284 57.787 56.329 0.290 0.000 1.752 45 c CB -1.526 41.179 42.510 0.324 0.000 1.998 45 c HN 0.683 nan 8.230 nan 0.000 0.489 46 E N 0.606 120.781 120.200 -0.042 0.000 2.077 46 E HA -0.195 4.156 4.350 0.001 0.000 0.193 46 E C 1.959 178.430 176.600 -0.216 0.000 0.989 46 E CA 1.736 57.868 56.400 -0.446 0.000 0.800 46 E CB -0.080 29.070 29.700 -0.916 0.000 0.746 46 E HN 0.606 nan 8.360 nan 0.000 0.452 47 T N 0.245 114.730 114.554 -0.114 0.000 2.708 47 T HA -0.197 4.154 4.350 0.001 0.000 0.266 47 T C 1.695 176.370 174.700 -0.043 0.000 1.037 47 T CA 1.365 63.422 62.100 -0.071 0.000 1.146 47 T CB -0.529 68.313 68.868 -0.044 0.000 0.865 47 T HN 0.366 nan 8.240 nan 0.000 0.435 48 H N 1.000 119.997 119.070 -0.122 0.000 2.456 48 H HA -0.107 4.450 4.556 0.001 0.000 0.296 48 H C 1.460 176.641 175.328 -0.245 0.000 1.079 48 H CA 1.394 57.320 56.048 -0.203 0.000 1.322 48 H CB -0.006 29.608 29.762 -0.248 0.000 1.388 48 H HN 0.243 nan 8.280 nan 0.000 0.538 49 D N -0.056 120.251 120.400 -0.155 0.000 2.149 49 D HA -0.102 4.539 4.640 0.001 0.000 0.201 49 D C 1.958 178.221 176.300 -0.061 0.000 0.972 49 D CA 0.430 54.356 54.000 -0.124 0.000 0.835 49 D CB -0.144 40.699 40.800 0.072 0.000 0.966 49 D HN 0.373 nan 8.370 nan 0.000 0.476 50 N N 0.172 118.841 118.700 -0.052 0.000 2.106 50 N HA -0.131 4.610 4.740 0.001 0.000 0.188 50 N C 1.977 177.497 175.510 0.017 0.000 1.029 50 N CA 0.518 53.559 53.050 -0.015 0.000 0.848 50 N CB -0.958 37.513 38.487 -0.027 0.000 1.007 50 N HN 0.197 nan 8.380 nan 0.000 0.423 51 c N 0.848 119.455 118.600 0.011 0.000 2.376 51 c HA -0.206 4.364 4.570 0.001 0.000 0.275 51 c C 2.517 176.721 174.090 0.189 0.000 1.200 51 c CA 0.701 57.098 56.329 0.114 0.000 1.756 51 c CB -1.443 41.085 42.510 0.029 0.000 2.050 51 c HN 0.395 nan 8.230 nan 0.000 0.460 52 Y N 0.844 121.025 120.300 -0.198 0.000 2.207 52 Y HA -0.149 4.402 4.550 0.001 0.000 0.287 52 Y C 2.657 178.460 175.900 -0.162 0.000 1.156 52 Y CA 1.977 59.938 58.100 -0.231 0.000 1.182 52 Y CB -0.882 37.360 38.460 -0.363 0.000 0.979 52 Y HN 0.425 nan 8.280 nan 0.000 0.521 53 R N 0.329 120.855 120.500 0.044 0.000 2.081 53 R HA -0.158 4.183 4.340 0.001 0.000 0.235 53 R C 1.688 177.949 176.300 -0.064 0.000 1.131 53 R CA 1.964 58.060 56.100 -0.006 0.000 0.960 53 R CB -0.181 30.125 30.300 0.009 0.000 0.856 53 R HN 0.225 nan 8.270 nan 0.000 0.436 54 D N 0.411 120.775 120.400 -0.060 0.000 2.084 54 D HA -0.114 4.527 4.640 0.001 0.000 0.196 54 D C 1.866 177.933 176.300 -0.390 0.000 0.985 54 D CA 1.531 55.440 54.000 -0.151 0.000 0.826 54 D CB -0.531 40.251 40.800 -0.029 0.000 0.978 54 D HN 0.371 nan 8.370 nan 0.000 0.456 55 A N 1.396 123.916 122.820 -0.500 0.000 1.940 55 A HA -0.308 4.013 4.320 0.001 0.000 0.221 55 A C 2.061 179.388 177.584 -0.429 0.000 1.190 55 A CA 2.167 53.782 52.037 -0.702 0.000 0.647 55 A CB -0.621 18.155 19.000 -0.373 0.000 0.821 55 A HN 0.216 nan 8.150 nan 0.000 0.457 56 K N -0.679 119.552 120.400 -0.281 0.000 2.148 56 K HA -0.078 4.243 4.320 0.001 0.000 0.204 56 K C 1.587 178.082 176.600 -0.174 0.000 1.050 56 K CA 1.441 57.611 56.287 -0.195 0.000 0.942 56 K CB -0.249 32.172 32.500 -0.132 0.000 0.724 56 K HN 0.674 nan 8.250 nan 0.000 0.446 57 N N 0.490 119.079 118.700 -0.185 0.000 2.457 57 N HA 0.000 4.741 4.740 0.001 0.000 0.180 57 N C -0.049 175.355 175.510 -0.175 0.000 1.050 57 N CA -0.230 52.729 53.050 -0.151 0.000 0.906 57 N CB 0.057 38.469 38.487 -0.125 0.000 0.968 57 N HN 0.036 nan 8.380 nan 0.000 0.445 58 L N 1.421 122.493 121.223 -0.251 0.000 2.573 58 L HA -0.132 4.209 4.340 0.001 0.000 0.290 58 L C 1.575 178.346 176.870 -0.165 0.000 1.247 58 L CA -0.068 54.624 54.840 -0.246 0.000 0.876 58 L CB 0.385 42.233 42.059 -0.352 0.000 1.123 58 L HN 0.122 nan 8.230 nan 0.000 0.505 59 D N 0.333 120.656 120.400 -0.129 0.000 2.144 59 D HA -0.146 4.494 4.640 0.001 0.000 0.199 59 D C 1.894 178.139 176.300 -0.092 0.000 0.984 59 D CA 1.698 55.638 54.000 -0.099 0.000 0.834 59 D CB 0.318 41.075 40.800 -0.073 0.000 0.955 59 D HN 0.630 nan 8.370 nan 0.000 0.465 60 S N -1.213 114.438 115.700 -0.082 0.000 2.461 60 S HA -0.043 4.428 4.470 0.001 0.000 0.228 60 S C 1.443 176.016 174.600 -0.046 0.000 1.005 60 S CA 0.011 58.181 58.200 -0.050 0.000 0.942 60 S CB -0.478 62.706 63.200 -0.027 0.000 0.776 60 S HN 0.241 nan 8.310 nan 0.000 0.514 61 c N 3.598 122.148 118.600 -0.083 0.000 2.400 61 c HA 0.376 4.947 4.570 0.001 0.000 0.457 61 c C 1.694 175.734 174.090 -0.084 0.000 1.020 61 c CA -1.046 55.245 56.329 -0.063 0.000 1.258 61 c CB -1.440 41.005 42.510 -0.108 0.000 1.532 61 c HN 0.544 nan 8.230 nan 0.000 0.537 62 K N 1.295 121.647 120.400 -0.081 0.000 1.978 62 K HA -0.070 4.251 4.320 0.001 0.000 0.214 62 K C 0.154 176.491 176.600 -0.437 0.000 1.049 62 K CA 1.455 57.561 56.287 -0.302 0.000 0.939 62 K CB -0.044 32.212 32.500 -0.407 0.000 0.721 62 K HN 0.466 nan 8.250 nan 0.000 0.441 63 F N 0.442 120.380 119.950 -0.021 0.000 2.411 63 F HA 0.098 4.626 4.527 0.002 0.000 0.324 63 F C 1.550 177.343 175.800 -0.011 0.000 1.086 63 F CA -0.897 57.095 58.000 -0.014 0.000 1.028 63 F CB 0.249 39.245 39.000 -0.007 0.000 1.284 63 F HN -0.231 nan 8.300 nan 0.000 0.501 64 L N 1.262 122.601 121.223 0.192 0.000 2.051 64 L HA -0.162 4.178 4.340 0.001 0.000 0.214 64 L C 2.291 179.226 176.870 0.108 0.000 1.076 64 L CA 1.774 56.681 54.840 0.113 0.000 0.758 64 L CB -1.464 40.657 42.059 0.104 0.000 0.890 64 L HN 0.652 nan 8.230 nan 0.000 0.433 65 V N -3.735 116.254 119.914 0.125 0.000 3.383 65 V HA -0.080 4.041 4.120 0.001 0.000 0.272 65 V C 1.405 177.551 176.094 0.087 0.000 1.181 65 V CA 1.100 63.458 62.300 0.096 0.000 1.171 65 V CB -0.704 31.156 31.823 0.061 0.000 0.800 65 V HN 0.275 nan 8.190 nan 0.000 0.515 66 D N 1.135 121.591 120.400 0.094 0.000 2.328 66 D HA 0.040 4.680 4.640 0.001 0.000 0.226 66 D C 0.913 177.215 176.300 0.002 0.000 1.066 66 D CA 0.076 54.111 54.000 0.059 0.000 0.861 66 D CB -0.226 40.618 40.800 0.074 0.000 0.912 66 D HN 0.635 nan 8.370 nan 0.000 0.521 67 N N 2.004 120.712 118.700 0.014 0.000 2.345 67 N HA -0.068 4.673 4.740 0.001 0.000 0.243 67 N C -1.797 173.655 175.510 -0.097 0.000 1.246 67 N CA -0.791 52.239 53.050 -0.033 0.000 0.863 67 N CB 1.855 40.374 38.487 0.054 0.000 1.096 67 N HN -0.182 nan 8.380 nan 0.000 0.446 68 P HA -0.119 nan 4.420 nan 0.000 0.217 68 P C 0.568 177.728 177.300 -0.234 0.000 1.148 68 P CA 1.431 64.205 63.100 -0.544 0.000 0.828 68 P CB -0.044 30.756 31.700 -1.501 0.000 0.783 69 Y N -0.554 119.771 120.300 0.041 0.000 2.314 69 Y HA -0.080 4.471 4.550 0.002 0.000 0.293 69 Y C 2.182 178.236 175.900 0.257 0.000 1.129 69 Y CA 1.599 59.819 58.100 0.200 0.000 1.201 69 Y CB -1.700 36.886 38.460 0.210 0.000 0.999 69 Y HN 0.078 nan 8.280 nan 0.000 0.541 70 T N -2.949 111.810 114.554 0.343 0.000 3.105 70 T HA 0.144 4.495 4.350 0.001 0.000 0.253 70 T C 0.195 174.980 174.700 0.142 0.000 1.047 70 T CA -0.207 62.070 62.100 0.295 0.000 0.944 70 T CB -0.124 68.886 68.868 0.236 0.000 1.016 70 T HN -0.024 nan 8.240 nan 0.000 0.544 71 E N 2.287 122.554 120.200 0.112 0.000 2.001 71 E HA 0.399 4.750 4.350 0.001 0.000 0.279 71 E C -0.573 176.051 176.600 0.041 0.000 1.045 71 E CA -0.227 56.215 56.400 0.069 0.000 0.833 71 E CB 0.343 30.084 29.700 0.068 0.000 1.077 71 E HN 0.238 nan 8.360 nan 0.000 0.397 72 S N 3.886 119.571 115.700 -0.025 0.000 2.576 72 S HA 0.373 4.844 4.470 0.001 0.000 0.276 72 S C -0.660 173.939 174.600 -0.002 0.000 1.339 72 S CA -0.244 57.885 58.200 -0.118 0.000 1.039 72 S CB 0.086 63.212 63.200 -0.125 0.000 0.902 72 S HN 0.520 nan 8.310 nan 0.000 0.516 73 Y N -1.385 118.970 120.300 0.091 0.000 2.744 73 Y HA 0.794 5.345 4.550 0.002 0.000 0.330 73 Y C -0.708 175.274 175.900 0.136 0.000 1.263 73 Y CA -1.499 56.658 58.100 0.096 0.000 1.065 73 Y CB 0.468 38.987 38.460 0.097 0.000 1.306 73 Y HN 0.421 nan 8.280 nan 0.000 0.459 74 S N 0.526 116.510 115.700 0.474 0.000 2.536 74 S HA 0.763 5.234 4.470 0.001 0.000 0.298 74 S C -1.681 173.186 174.600 0.445 0.000 1.083 74 S CA -0.716 57.696 58.200 0.352 0.000 0.995 74 S CB 1.574 64.870 63.200 0.160 0.000 1.058 74 S HN 0.891 nan 8.310 nan 0.000 0.488 75 Y N -1.161 119.266 120.300 0.210 0.000 2.689 75 Y HA 0.799 5.349 4.550 0.001 0.000 0.333 75 Y C -1.285 174.679 175.900 0.107 0.000 1.208 75 Y CA -0.913 57.279 58.100 0.153 0.000 1.055 75 Y CB 0.700 39.286 38.460 0.210 0.000 1.304 75 Y HN 0.479 nan 8.280 nan 0.000 0.455 76 S N 1.059 116.665 115.700 -0.158 0.000 2.526 76 S HA 0.521 4.992 4.470 0.001 0.000 0.293 76 S C -1.701 172.873 174.600 -0.043 0.000 1.092 76 S CA -0.698 57.358 58.200 -0.240 0.000 0.980 76 S CB 1.585 64.736 63.200 -0.082 0.000 1.048 76 S HN 0.939 nan 8.310 nan 0.000 0.483 77 c N 3.430 121.991 118.600 -0.065 0.000 2.294 77 c HA 0.734 5.305 4.570 0.001 0.000 0.319 77 c C 0.225 174.340 174.090 0.042 0.000 1.164 77 c CA -0.408 55.975 56.329 0.089 0.000 1.497 77 c CB -0.984 41.629 42.510 0.172 0.000 2.061 77 c HN 0.790 nan 8.230 nan 0.000 0.438 78 S N 6.269 121.996 115.700 0.044 0.000 2.520 78 S HA 0.399 4.870 4.470 0.001 0.000 0.324 78 S C -0.052 174.566 174.600 0.031 0.000 1.069 78 S CA -0.247 57.969 58.200 0.027 0.000 1.121 78 S CB -0.221 62.989 63.200 0.018 0.000 0.971 78 S HN 0.938 nan 8.310 nan 0.000 0.463 79 N N 3.617 122.333 118.700 0.028 0.000 2.671 79 N HA -0.180 4.561 4.740 0.001 0.000 0.261 79 N C 0.611 176.141 175.510 0.032 0.000 1.053 79 N CA 1.318 54.384 53.050 0.026 0.000 0.732 79 N CB -2.243 36.255 38.487 0.019 0.000 0.887 79 N HN 1.373 nan 8.380 nan 0.000 0.546 80 T N -4.380 110.200 114.554 0.042 0.000 6.500 80 T HA -0.368 3.983 4.350 0.001 0.000 0.302 80 T C -0.068 174.662 174.700 0.050 0.000 1.706 80 T CA 2.043 64.171 62.100 0.047 0.000 2.745 80 T CB -1.123 67.765 68.868 0.034 0.000 2.168 80 T HN 0.720 nan 8.240 nan 0.000 1.110 81 E N 0.391 120.624 120.200 0.054 0.000 2.151 81 E HA 0.695 5.046 4.350 0.001 0.000 0.275 81 E C -0.051 176.601 176.600 0.086 0.000 0.936 81 E CA -1.060 55.371 56.400 0.052 0.000 0.777 81 E CB 0.827 30.548 29.700 0.036 0.000 1.108 81 E HN 0.630 nan 8.360 nan 0.000 0.401 82 I N 3.564 124.187 120.570 0.088 0.000 2.385 82 I HA 0.350 4.521 4.170 0.001 0.000 0.294 82 I C -0.285 175.902 176.117 0.117 0.000 0.988 82 I CA -0.442 60.948 61.300 0.150 0.000 1.265 82 I CB 1.795 39.850 38.000 0.092 0.000 1.388 82 I HN 0.420 nan 8.210 nan 0.000 0.480 83 T N 4.590 119.246 114.554 0.169 0.000 2.949 83 T HA 0.256 4.607 4.350 0.001 0.000 0.300 83 T C -0.501 174.278 174.700 0.132 0.000 0.988 83 T CA -0.370 61.791 62.100 0.101 0.000 0.993 83 T CB 0.862 69.768 68.868 0.063 0.000 0.984 83 T HN 0.511 nan 8.240 nan 0.000 0.442 84 c N 3.765 122.410 118.600 0.074 0.000 2.644 84 c HA 0.301 4.871 4.570 0.001 0.000 0.417 84 c C 1.293 175.418 174.090 0.059 0.000 1.304 84 c CA -0.833 55.536 56.329 0.066 0.000 2.035 84 c CB -0.500 41.986 42.510 -0.041 0.000 2.673 84 c HN 0.802 nan 8.230 nan 0.000 0.602 85 N N 1.731 120.482 118.700 0.085 0.000 2.468 85 N HA -0.017 4.724 4.740 0.001 0.000 0.265 85 N C 1.087 176.621 175.510 0.040 0.000 1.199 85 N CA 0.315 53.402 53.050 0.061 0.000 0.928 85 N CB 0.926 39.460 38.487 0.079 0.000 1.059 85 N HN 0.728 nan 8.380 nan 0.000 0.467 86 S N 3.835 119.551 115.700 0.026 0.000 2.420 86 S HA -0.149 4.321 4.470 0.001 0.000 0.237 86 S C 1.241 175.854 174.600 0.023 0.000 1.023 86 S CA 1.196 59.406 58.200 0.018 0.000 0.991 86 S CB 0.031 63.239 63.200 0.012 0.000 0.792 86 S HN 0.655 nan 8.310 nan 0.000 0.488 87 K N 1.125 121.543 120.400 0.030 0.000 2.525 87 K HA 0.118 4.439 4.320 0.001 0.000 0.192 87 K C -0.108 176.518 176.600 0.044 0.000 1.029 87 K CA -0.053 56.253 56.287 0.033 0.000 1.029 87 K CB -0.118 32.401 32.500 0.032 0.000 0.814 87 K HN 0.262 nan 8.250 nan 0.000 0.503 88 N N 2.183 120.914 118.700 0.052 0.000 2.508 88 N HA 0.019 4.760 4.740 0.001 0.000 0.264 88 N C 0.065 175.607 175.510 0.054 0.000 1.216 88 N CA 0.179 53.269 53.050 0.067 0.000 0.943 88 N CB 0.429 38.959 38.487 0.071 0.000 1.113 88 N HN 0.056 nan 8.380 nan 0.000 0.447 89 N N 0.496 119.233 118.700 0.063 0.000 2.297 89 N HA -0.017 4.724 4.740 0.001 0.000 0.232 89 N C 1.089 176.631 175.510 0.054 0.000 1.311 89 N CA -0.065 53.017 53.050 0.053 0.000 0.897 89 N CB 0.281 38.801 38.487 0.056 0.000 1.137 89 N HN 0.585 nan 8.380 nan 0.000 0.449 90 A N 0.381 123.229 122.820 0.047 0.000 1.883 90 A HA -0.189 4.131 4.320 0.001 0.000 0.217 90 A C 2.526 180.158 177.584 0.080 0.000 1.186 90 A CA 1.780 53.851 52.037 0.057 0.000 0.624 90 A CB -1.129 17.893 19.000 0.036 0.000 0.822 90 A HN 0.804 nan 8.150 nan 0.000 0.444 91 c N -0.225 118.404 118.600 0.047 0.000 2.432 91 c HA -0.102 4.469 4.570 0.001 0.000 0.277 91 c C 2.580 176.719 174.090 0.081 0.000 1.249 91 c CA 1.628 57.977 56.329 0.033 0.000 1.725 91 c CB -1.383 41.130 42.510 0.004 0.000 2.028 91 c HN 0.703 nan 8.230 nan 0.000 0.477 92 E N 0.618 120.874 120.200 0.093 0.000 2.077 92 E HA -0.127 4.224 4.350 0.001 0.000 0.193 92 E C 2.426 179.067 176.600 0.069 0.000 0.989 92 E CA 1.394 57.877 56.400 0.138 0.000 0.800 92 E CB -0.306 29.490 29.700 0.161 0.000 0.746 92 E HN 0.754 nan 8.360 nan 0.000 0.452 93 A N 0.781 123.630 122.820 0.048 0.000 1.933 93 A HA -0.181 4.140 4.320 0.001 0.000 0.218 93 A C 1.943 179.504 177.584 -0.039 0.000 1.175 93 A CA 0.983 53.010 52.037 -0.017 0.000 0.628 93 A CB -0.596 18.408 19.000 0.007 0.000 0.814 93 A HN 0.294 nan 8.150 nan 0.000 0.444 94 F N 0.555 120.446 119.950 -0.099 0.000 2.084 94 F HA -0.086 4.442 4.527 0.001 0.000 0.296 94 F C 1.979 177.690 175.800 -0.150 0.000 1.111 94 F CA 1.572 59.507 58.000 -0.109 0.000 1.224 94 F CB -0.277 38.669 39.000 -0.089 0.000 0.991 94 F HN 0.158 nan 8.300 nan 0.000 0.471 95 I N -0.849 119.842 120.570 0.202 0.000 2.361 95 I HA -0.344 3.826 4.170 0.001 0.000 0.251 95 I C 2.748 178.752 176.117 -0.189 0.000 1.133 95 I CA 1.116 62.439 61.300 0.038 0.000 1.413 95 I CB -0.694 37.319 38.000 0.023 0.000 1.073 95 I HN 0.361 nan 8.210 nan 0.000 0.424 96 c N 1.045 119.369 118.600 -0.460 0.000 2.422 96 c HA -0.136 4.435 4.570 0.001 0.000 0.279 96 c C 2.653 176.477 174.090 -0.444 0.000 1.305 96 c CA 1.158 56.945 56.329 -0.903 0.000 1.757 96 c CB -1.308 40.691 42.510 -0.852 0.000 1.962 96 c HN 0.501 nan 8.230 nan 0.000 0.499 97 N N -0.280 118.227 118.700 -0.322 0.000 2.300 97 N HA -0.064 4.677 4.740 0.001 0.000 0.179 97 N C 1.726 177.099 175.510 -0.228 0.000 1.016 97 N CA 1.439 54.325 53.050 -0.274 0.000 0.876 97 N CB -0.315 37.978 38.487 -0.323 0.000 0.979 97 N HN 0.560 nan 8.380 nan 0.000 0.432 98 c N 1.196 119.676 118.600 -0.200 0.000 2.413 98 c HA -0.115 4.455 4.570 0.001 0.000 0.277 98 c C 2.276 176.369 174.090 0.005 0.000 1.228 98 c CA 0.541 56.828 56.329 -0.071 0.000 1.731 98 c CB -0.829 41.724 42.510 0.071 0.000 2.042 98 c HN 0.437 nan 8.230 nan 0.000 0.468 99 D N -0.049 120.330 120.400 -0.034 0.000 2.097 99 D HA -0.133 4.508 4.640 0.001 0.000 0.195 99 D C 2.281 178.544 176.300 -0.062 0.000 0.989 99 D CA 1.059 54.981 54.000 -0.129 0.000 0.827 99 D CB -0.548 40.240 40.800 -0.021 0.000 0.966 99 D HN 0.497 nan 8.370 nan 0.000 0.456 100 R N 0.649 121.087 120.500 -0.104 0.000 2.083 100 R HA -0.111 4.230 4.340 0.001 0.000 0.237 100 R C 1.772 177.997 176.300 -0.125 0.000 1.137 100 R CA 1.341 57.377 56.100 -0.106 0.000 0.951 100 R CB -0.031 30.200 30.300 -0.114 0.000 0.851 100 R HN 0.103 nan 8.270 nan 0.000 0.434 101 N N 0.375 118.995 118.700 -0.133 0.000 2.223 101 N HA -0.149 4.592 4.740 0.001 0.000 0.185 101 N C 1.533 176.928 175.510 -0.191 0.000 1.016 101 N CA 1.401 54.371 53.050 -0.135 0.000 0.863 101 N CB -0.162 38.252 38.487 -0.121 0.000 0.983 101 N HN 0.357 nan 8.380 nan 0.000 0.429 102 A N 1.003 123.668 122.820 -0.258 0.000 1.930 102 A HA 0.178 4.499 4.320 0.001 0.000 0.215 102 A C 2.401 179.471 177.584 -0.858 0.000 1.176 102 A CA 1.407 53.105 52.037 -0.566 0.000 0.632 102 A CB -0.608 17.979 19.000 -0.687 0.000 0.819 102 A HN 0.281 nan 8.150 nan 0.000 0.445 103 A N 0.447 122.986 122.820 -0.468 0.000 1.851 103 A HA -0.145 4.176 4.320 0.001 0.000 0.216 103 A C 2.100 179.538 177.584 -0.242 0.000 1.195 103 A CA 1.665 53.482 52.037 -0.367 0.000 0.622 103 A CB -0.786 18.124 19.000 -0.151 0.000 0.831 103 A HN 0.475 nan 8.150 nan 0.000 0.444 104 I N -0.825 119.649 120.570 -0.159 0.000 2.194 104 I HA -0.352 3.819 4.170 0.001 0.000 0.246 104 I C 2.711 178.790 176.117 -0.063 0.000 1.093 104 I CA 1.426 62.676 61.300 -0.083 0.000 1.355 104 I CB -0.503 37.457 38.000 -0.067 0.000 1.046 104 I HN 0.565 nan 8.210 nan 0.000 0.413 105 c N 0.741 119.276 118.600 -0.109 0.000 2.413 105 c HA -0.216 4.355 4.570 0.001 0.000 0.276 105 c C 2.822 176.975 174.090 0.105 0.000 1.248 105 c CA 0.694 57.007 56.329 -0.027 0.000 1.742 105 c CB -1.079 41.393 42.510 -0.064 0.000 2.017 105 c HN 0.438 nan 8.230 nan 0.000 0.481 106 F N 2.058 121.888 119.950 -0.199 0.000 2.171 106 F HA -0.067 4.461 4.527 0.001 0.000 0.300 106 F C 2.840 178.564 175.800 -0.127 0.000 1.090 106 F CA 1.727 59.544 58.000 -0.304 0.000 1.293 106 F CB -1.519 37.062 39.000 -0.698 0.000 1.013 106 F HN 0.402 nan 8.300 nan 0.000 0.486 107 S N -0.757 115.011 115.700 0.114 0.000 2.555 107 S HA -0.067 4.404 4.470 0.001 0.000 0.230 107 S C 1.402 176.048 174.600 0.076 0.000 0.978 107 S CA 0.542 58.797 58.200 0.093 0.000 0.934 107 S CB -0.364 62.868 63.200 0.054 0.000 0.766 107 S HN 0.418 nan 8.310 nan 0.000 0.533 108 K N 0.482 120.924 120.400 0.070 0.000 2.373 108 K HA 0.437 4.757 4.320 0.001 0.000 0.200 108 K C 0.201 176.840 176.600 0.064 0.000 1.054 108 K CA 0.221 56.541 56.287 0.056 0.000 1.065 108 K CB 0.964 33.486 32.500 0.035 0.000 0.886 108 K HN 0.379 nan 8.250 nan 0.000 0.546 109 A N 2.664 125.533 122.820 0.080 0.000 2.305 109 A HA 0.484 4.804 4.320 0.001 0.000 0.322 109 A C -2.555 175.083 177.584 0.091 0.000 1.187 109 A CA -1.552 50.529 52.037 0.074 0.000 0.825 109 A CB 0.266 19.303 19.000 0.061 0.000 1.164 109 A HN -0.099 nan 8.150 nan 0.000 0.498 110 P HA 0.105 nan 4.420 nan 0.000 0.266 110 P C -1.137 176.248 177.300 0.141 0.000 1.195 110 P CA 0.472 63.639 63.100 0.113 0.000 0.768 110 P CB 0.132 31.886 31.700 0.090 0.000 0.838 111 Y N 3.148 123.487 120.300 0.065 0.000 2.328 111 Y HA 0.318 4.869 4.550 0.002 0.000 0.337 111 Y C -0.003 175.961 175.900 0.107 0.000 1.008 111 Y CA -0.341 57.809 58.100 0.083 0.000 1.129 111 Y CB 0.753 39.225 38.460 0.021 0.000 1.185 111 Y HN 0.293 nan 8.280 nan 0.000 0.476 112 N N 6.331 125.087 118.700 0.093 0.000 2.564 112 N HA 0.127 4.868 4.740 0.001 0.000 0.248 112 N C 0.393 175.899 175.510 -0.007 0.000 0.986 112 N CA -0.431 52.623 53.050 0.007 0.000 0.921 112 N CB 1.751 40.082 38.487 -0.260 0.000 1.136 112 N HN 0.610 nan 8.380 nan 0.000 0.509 113 K N 0.955 121.463 120.400 0.180 0.000 2.218 113 K HA -0.146 4.174 4.320 0.001 0.000 0.205 113 K C 1.410 177.981 176.600 -0.048 0.000 1.046 113 K CA 1.133 57.523 56.287 0.172 0.000 0.933 113 K CB 0.243 32.808 32.500 0.109 0.000 0.728 113 K HN 0.429 nan 8.250 nan 0.000 0.454 114 E N -0.029 120.046 120.200 -0.209 0.000 2.097 114 E HA -0.200 4.151 4.350 0.001 0.000 0.196 114 E C 1.483 177.909 176.600 -0.291 0.000 1.000 114 E CA 1.319 57.536 56.400 -0.305 0.000 0.804 114 E CB -0.286 29.117 29.700 -0.495 0.000 0.740 114 E HN 0.553 nan 8.360 nan 0.000 0.454 115 H N 0.038 118.902 119.070 -0.343 0.000 2.539 115 H HA 0.129 4.686 4.556 0.001 0.000 0.267 115 H C 0.760 175.690 175.328 -0.664 0.000 0.982 115 H CA 0.103 55.801 56.048 -0.583 0.000 1.146 115 H CB 0.129 29.359 29.762 -0.887 0.000 1.382 115 H HN -0.137 nan 8.280 nan 0.000 0.577 116 K N 1.866 122.096 120.400 -0.285 0.000 2.368 116 K HA -0.032 4.289 4.320 0.001 0.000 0.282 116 K C -0.086 176.487 176.600 -0.044 0.000 1.035 116 K CA -0.131 56.110 56.287 -0.077 0.000 0.973 116 K CB -0.002 32.569 32.500 0.118 0.000 0.957 116 K HN 0.357 nan 8.250 nan 0.000 0.474 117 N N 1.208 119.904 118.700 -0.007 0.000 2.641 117 N HA -0.268 4.473 4.740 0.001 0.000 0.267 117 N C -0.889 174.616 175.510 -0.007 0.000 1.087 117 N CA 0.275 53.328 53.050 0.005 0.000 0.731 117 N CB -0.961 37.535 38.487 0.015 0.000 0.886 117 N HN 0.362 nan 8.380 nan 0.000 0.547 118 L N 0.623 121.832 121.223 -0.022 0.000 2.350 118 L HA 0.316 4.657 4.340 0.001 0.000 0.275 118 L C 0.304 177.211 176.870 0.061 0.000 1.099 118 L CA -0.366 54.478 54.840 0.008 0.000 0.808 118 L CB 0.862 42.892 42.059 -0.049 0.000 1.149 118 L HN 0.217 nan 8.230 nan 0.000 0.442 119 D N 1.920 122.405 120.400 0.141 0.000 2.398 119 D HA -0.005 4.636 4.640 0.001 0.000 0.250 119 D C 1.239 177.583 176.300 0.073 0.000 1.287 119 D CA 0.605 54.657 54.000 0.086 0.000 0.992 119 D CB 0.732 41.568 40.800 0.059 0.000 1.071 119 D HN 0.736 nan 8.370 nan 0.000 0.514 120 T N 1.123 115.690 114.554 0.022 0.000 2.867 120 T HA -0.177 4.174 4.350 0.001 0.000 0.268 120 T C 1.745 176.422 174.700 -0.039 0.000 1.057 120 T CA 0.876 62.973 62.100 -0.004 0.000 1.136 120 T CB -0.124 68.724 68.868 -0.034 0.000 0.874 120 T HN 0.354 nan 8.240 nan 0.000 0.466 121 K N 1.203 121.571 120.400 -0.053 0.000 2.360 121 K HA -0.068 4.253 4.320 0.001 0.000 0.201 121 K C 2.323 178.854 176.600 -0.115 0.000 1.046 121 K CA 1.100 57.345 56.287 -0.070 0.000 0.945 121 K CB -0.046 32.418 32.500 -0.060 0.000 0.750 121 K HN 0.521 nan 8.250 nan 0.000 0.464 122 K N -0.964 119.324 120.400 -0.187 0.000 2.172 122 K HA -0.030 4.290 4.320 0.001 0.000 0.203 122 K C 1.105 177.474 176.600 -0.386 0.000 1.040 122 K CA 0.437 56.509 56.287 -0.358 0.000 0.974 122 K CB 0.090 32.231 32.500 -0.599 0.000 0.857 122 K HN 0.045 nan 8.250 nan 0.000 0.464 123 Y N 0.473 120.748 120.300 -0.043 0.000 2.490 123 Y HA 0.162 4.713 4.550 0.001 0.000 0.281 123 Y C 0.678 176.542 175.900 -0.060 0.000 1.174 123 Y CA -0.638 57.432 58.100 -0.050 0.000 1.295 123 Y CB -0.021 38.403 38.460 -0.060 0.000 1.062 123 Y HN 0.062 nan 8.280 nan 0.000 0.522 124 c N 0.000 118.623 118.600 0.038 0.000 2.653 124 c HA 0.000 4.571 4.570 0.001 0.000 0.325 124 c CA 0.000 56.324 56.329 -0.009 0.000 1.963 124 c CB 0.000 42.466 42.510 -0.073 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568