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 1zye_1_F DATA FIRST_RESID 2 DATA SEQUENCE PAVTQHAPYF KGTAVVSGEF KEISLDDFKG KYLVLFFYPL DFTFVCPTEI DATA SEQUENCE IAFSDKASEF HDVNCEVVAV SVDSHFSHLA WINTPRKNGG LGHMNIALLS DATA SEQUENCE DLTKQISRDY GVLLEGPGLA LRGLFIIDPN GVIKHLSVND LPVGRSVEET DATA SEQUENCE LRLVKAFQFV EA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.311 177.300 0.019 0.000 1.155 2 P CA 0.000 63.002 63.100 -0.163 0.000 0.800 2 P CB 0.000 31.536 31.700 -0.273 0.000 0.726 3 A N -0.003 122.828 122.820 0.019 0.000 2.485 3 A HA 0.714 5.034 4.320 -0.000 0.000 0.292 3 A C -0.412 177.199 177.584 0.044 0.000 1.147 3 A CA -0.722 51.348 52.037 0.055 0.000 0.750 3 A CB 1.720 20.738 19.000 0.028 0.000 1.331 3 A HN 0.053 nan 8.150 nan 0.000 0.419 4 V N 2.282 122.225 119.914 0.047 0.000 2.157 4 V HA 0.342 4.462 4.120 -0.000 0.000 0.241 4 V C 0.592 176.692 176.094 0.011 0.000 1.349 4 V CA 1.246 63.569 62.300 0.038 0.000 1.319 4 V CB -1.571 30.282 31.823 0.049 0.000 1.421 4 V HN 1.167 nan 8.190 nan 0.000 0.501 5 T N -0.794 113.747 114.554 -0.021 0.000 5.064 5 T HA -0.019 4.330 4.350 -0.000 0.000 0.311 5 T C 0.190 174.820 174.700 -0.117 0.000 0.969 5 T CA -0.578 61.488 62.100 -0.056 0.000 0.490 5 T CB -0.357 68.495 68.868 -0.028 0.000 0.752 5 T HN 0.495 nan 8.240 nan 0.000 0.497 6 Q N 1.249 120.992 119.800 -0.095 0.000 2.249 6 Q HA 0.405 4.745 4.340 -0.000 0.000 0.226 6 Q C -0.383 175.508 176.000 -0.183 0.000 0.983 6 Q CA -0.620 55.115 55.803 -0.114 0.000 0.930 6 Q CB 0.855 29.575 28.738 -0.030 0.000 1.193 6 Q HN 0.494 nan 8.270 nan 0.000 0.508 7 H N -0.212 118.851 119.070 -0.012 0.000 2.652 7 H HA 0.259 4.815 4.556 -0.000 0.000 0.349 7 H C -0.248 175.066 175.328 -0.023 0.000 1.099 7 H CA -0.184 55.861 56.048 -0.005 0.000 1.417 7 H CB 0.842 30.606 29.762 0.003 0.000 1.457 7 H HN 0.660 nan 8.280 nan 0.000 0.568 8 A N 5.037 127.919 122.820 0.104 0.000 2.477 8 A HA 0.217 4.537 4.320 -0.000 0.000 0.246 8 A C -2.001 175.592 177.584 0.015 0.000 1.078 8 A CA -1.179 50.881 52.037 0.040 0.000 0.770 8 A CB -0.375 18.747 19.000 0.203 0.000 1.011 8 A HN 0.451 nan 8.150 nan 0.000 0.494 9 P HA 0.013 nan 4.420 nan 0.000 0.266 9 P C -0.411 176.978 177.300 0.149 0.000 1.195 9 P CA 0.320 63.322 63.100 -0.164 0.000 0.768 9 P CB 0.124 31.516 31.700 -0.512 0.000 0.838 10 Y N 4.577 124.913 120.300 0.060 0.000 2.578 10 Y HA 0.270 4.820 4.550 -0.000 0.000 0.339 10 Y C -0.055 175.987 175.900 0.235 0.000 1.231 10 Y CA 0.290 58.441 58.100 0.086 0.000 1.461 10 Y CB -0.014 38.447 38.460 0.001 0.000 1.323 10 Y HN 0.317 nan 8.280 nan 0.000 0.590 11 F N 3.647 123.189 119.950 -0.680 0.000 2.591 11 F HA 0.701 5.228 4.527 -0.000 0.000 0.309 11 F C -1.519 173.868 175.800 -0.689 0.000 1.098 11 F CA -1.339 56.400 58.000 -0.434 0.000 0.937 11 F CB 1.561 40.488 39.000 -0.122 0.000 1.250 11 F HN 0.374 nan 8.300 nan 0.000 0.447 12 K N 1.766 122.035 120.400 -0.218 0.000 2.435 12 K HA 0.865 5.185 4.320 -0.000 0.000 0.251 12 K C -0.992 175.643 176.600 0.058 0.000 0.954 12 K CA -1.111 55.104 56.287 -0.120 0.000 0.820 12 K CB 2.465 34.970 32.500 0.009 0.000 1.292 12 K HN 1.276 nan 8.250 nan 0.000 0.436 13 G N 0.709 109.539 108.800 0.050 0.000 2.384 13 G HA2 0.105 4.065 3.960 -0.000 0.000 0.300 13 G HA3 0.105 4.065 3.960 -0.000 0.000 0.300 13 G C -1.337 173.564 174.900 0.001 0.000 1.582 13 G CA -0.839 44.285 45.100 0.040 0.000 0.875 13 G HN 0.392 nan 8.290 nan 0.000 0.628 14 T N 0.994 115.504 114.554 -0.073 0.000 2.853 14 T HA 0.543 4.893 4.350 -0.000 0.000 0.298 14 T C 0.694 175.346 174.700 -0.080 0.000 0.978 14 T CA 1.036 63.026 62.100 -0.184 0.000 1.152 14 T CB 1.103 69.620 68.868 -0.584 0.000 0.914 14 T HN 1.359 nan 8.240 nan 0.000 0.539 15 A N 2.865 125.678 122.820 -0.012 0.000 2.350 15 A HA 0.711 5.031 4.320 -0.000 0.000 0.318 15 A C -0.305 177.370 177.584 0.151 0.000 1.132 15 A CA -0.790 51.295 52.037 0.079 0.000 0.811 15 A CB 1.302 20.349 19.000 0.079 0.000 1.313 15 A HN 0.634 nan 8.150 nan 0.000 0.454 16 V N 2.652 122.687 119.914 0.202 0.000 2.322 16 V HA 0.110 4.230 4.120 -0.000 0.000 0.258 16 V C 1.063 177.212 176.094 0.090 0.000 1.074 16 V CA 0.042 62.470 62.300 0.213 0.000 0.909 16 V CB 0.285 32.253 31.823 0.241 0.000 1.090 16 V HN 0.729 nan 8.190 nan 0.000 0.486 17 V N 3.599 123.555 119.914 0.071 0.000 2.273 17 V HA -0.080 4.040 4.120 -0.000 0.000 0.242 17 V C 1.746 177.851 176.094 0.019 0.000 1.035 17 V CA 2.092 64.417 62.300 0.042 0.000 1.013 17 V CB 0.526 32.372 31.823 0.039 0.000 0.652 17 V HN 0.845 nan 8.190 nan 0.000 0.452 18 S N -0.640 115.066 115.700 0.009 0.000 3.200 18 S HA 0.320 4.789 4.470 -0.000 0.000 0.173 18 S C 1.378 175.978 174.600 0.001 0.000 0.768 18 S CA 0.393 58.599 58.200 0.010 0.000 1.018 18 S CB 0.126 63.335 63.200 0.015 0.000 0.769 18 S HN 0.488 nan 8.310 nan 0.000 0.736 19 G N 1.009 109.800 108.800 -0.015 0.000 3.393 19 G HA2 0.414 4.374 3.960 -0.000 0.000 0.255 19 G HA3 0.414 4.374 3.960 -0.000 0.000 0.255 19 G C -0.218 174.596 174.900 -0.143 0.000 1.097 19 G CA -0.107 44.967 45.100 -0.042 0.000 0.780 19 G HN 0.356 nan 8.290 nan 0.000 0.540 20 E N -0.369 119.747 120.200 -0.140 0.000 2.336 20 E HA 0.518 4.868 4.350 -0.000 0.000 0.267 20 E C -1.151 175.362 176.600 -0.145 0.000 0.906 20 E CA -0.961 55.294 56.400 -0.241 0.000 0.781 20 E CB 1.834 31.456 29.700 -0.129 0.000 1.261 20 E HN 0.005 nan 8.360 nan 0.000 0.436 21 F N 1.734 121.646 119.950 -0.062 0.000 2.427 21 F HA 0.369 4.896 4.527 -0.000 0.000 0.352 21 F C 0.388 176.126 175.800 -0.102 0.000 1.100 21 F CA -0.386 57.539 58.000 -0.125 0.000 1.191 21 F CB 0.497 39.361 39.000 -0.227 0.000 1.128 21 F HN 0.155 nan 8.300 nan 0.000 0.533 22 K N 1.944 122.407 120.400 0.106 0.000 2.513 22 K HA 0.226 4.545 4.320 -0.000 0.000 0.251 22 K C -0.875 175.727 176.600 0.004 0.000 0.939 22 K CA -0.679 55.631 56.287 0.037 0.000 0.793 22 K CB 1.386 33.904 32.500 0.030 0.000 1.241 22 K HN 0.420 nan 8.250 nan 0.000 0.431 23 E N 3.974 124.167 120.200 -0.012 0.000 2.417 23 E HA 0.094 4.444 4.350 -0.000 0.000 0.261 23 E C -0.218 176.377 176.600 -0.008 0.000 1.000 23 E CA 0.248 56.638 56.400 -0.018 0.000 0.919 23 E CB 0.271 29.961 29.700 -0.017 0.000 0.955 23 E HN 0.525 nan 8.360 nan 0.000 0.455 24 I N -0.402 120.174 120.570 0.011 0.000 2.686 24 I HA 0.572 4.742 4.170 -0.000 0.000 0.295 24 I C -0.312 175.786 176.117 -0.031 0.000 1.114 24 I CA -0.742 60.573 61.300 0.025 0.000 1.038 24 I CB 2.352 40.434 38.000 0.137 0.000 1.238 24 I HN 0.309 nan 8.210 nan 0.000 0.420 25 S N 4.333 119.941 115.700 -0.154 0.000 2.661 25 S HA 0.475 4.945 4.470 -0.000 0.000 0.285 25 S C 0.361 174.558 174.600 -0.670 0.000 1.138 25 S CA -0.811 57.066 58.200 -0.539 0.000 0.855 25 S CB 1.805 64.813 63.200 -0.320 0.000 1.136 25 S HN 0.896 nan 8.310 nan 0.000 0.484 26 L N 1.103 121.563 121.223 -1.273 0.000 2.129 26 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 26 L C 1.601 178.451 176.870 -0.033 0.000 1.087 26 L CA 2.162 56.611 54.840 -0.651 0.000 0.757 26 L CB -0.982 40.791 42.059 -0.476 0.000 0.896 26 L HN 0.787 nan 8.230 nan 0.000 0.434 27 D N -0.304 120.074 120.400 -0.038 0.000 2.178 27 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 27 D C 1.496 177.776 176.300 -0.033 0.000 0.980 27 D CA 1.285 55.302 54.000 0.029 0.000 0.842 27 D CB -0.227 40.604 40.800 0.051 0.000 0.948 27 D HN 0.454 nan 8.370 nan 0.000 0.472 28 D N -0.549 119.765 120.400 -0.143 0.000 2.350 28 D HA -0.090 4.550 4.640 -0.000 0.000 0.216 28 D C 1.024 176.997 176.300 -0.544 0.000 0.968 28 D CA 0.412 54.189 54.000 -0.372 0.000 0.894 28 D CB -0.270 40.193 40.800 -0.561 0.000 0.909 28 D HN 0.328 nan 8.370 nan 0.000 0.520 29 F N 0.011 119.951 119.950 -0.016 0.000 2.682 29 F HA 0.199 4.726 4.527 -0.000 0.000 0.308 29 F C 0.936 176.745 175.800 0.015 0.000 1.093 29 F CA -0.820 57.191 58.000 0.018 0.000 1.244 29 F CB 0.137 39.163 39.000 0.043 0.000 1.052 29 F HN -0.360 nan 8.300 nan 0.000 0.573 30 K N 1.126 121.593 120.400 0.112 0.000 2.530 30 K HA 0.224 4.544 4.320 -0.000 0.000 0.280 30 K C 1.279 177.914 176.600 0.058 0.000 1.004 30 K CA 1.166 57.495 56.287 0.070 0.000 1.071 30 K CB -0.139 32.382 32.500 0.035 0.000 0.876 30 K HN 0.424 nan 8.250 nan 0.000 0.487 31 G N 3.020 111.849 108.800 0.048 0.000 2.168 31 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 31 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 31 G C -0.455 174.490 174.900 0.075 0.000 0.977 31 G CA 0.892 46.019 45.100 0.046 0.000 0.659 31 G HN 0.576 nan 8.290 nan 0.000 0.533 32 K N -0.913 119.546 120.400 0.099 0.000 2.328 32 K HA 0.572 4.892 4.320 -0.000 0.000 0.246 32 K C -0.925 175.764 176.600 0.149 0.000 0.955 32 K CA -1.084 55.306 56.287 0.172 0.000 0.817 32 K CB 1.631 34.260 32.500 0.216 0.000 1.208 32 K HN 0.039 nan 8.250 nan 0.000 0.432 33 Y N 1.336 121.723 120.300 0.145 0.000 2.335 33 Y HA 0.214 4.764 4.550 -0.000 0.000 0.331 33 Y C 0.131 176.103 175.900 0.119 0.000 1.094 33 Y CA -0.180 57.999 58.100 0.132 0.000 1.253 33 Y CB 0.708 39.254 38.460 0.143 0.000 1.203 33 Y HN 0.237 nan 8.280 nan 0.000 0.508 34 L N 4.484 125.812 121.223 0.175 0.000 2.356 34 L HA 0.549 4.889 4.340 -0.000 0.000 0.277 34 L C -1.412 175.468 176.870 0.016 0.000 0.996 34 L CA -0.944 53.905 54.840 0.015 0.000 0.822 34 L CB 1.274 43.237 42.059 -0.159 0.000 1.256 34 L HN 0.346 nan 8.230 nan 0.000 0.413 35 V N 6.128 126.008 119.914 -0.056 0.000 2.288 35 V HA 0.210 4.330 4.120 -0.000 0.000 0.266 35 V C -0.008 175.990 176.094 -0.161 0.000 1.048 35 V CA -0.402 61.860 62.300 -0.063 0.000 0.842 35 V CB 1.291 33.028 31.823 -0.143 0.000 1.064 35 V HN 0.480 nan 8.190 nan 0.000 0.472 36 L N 7.789 128.930 121.223 -0.136 0.000 2.265 36 L HA 0.681 5.021 4.340 -0.000 0.000 0.288 36 L C -0.589 176.211 176.870 -0.117 0.000 1.058 36 L CA 0.113 54.766 54.840 -0.313 0.000 0.809 36 L CB 0.694 42.462 42.059 -0.485 0.000 1.179 36 L HN 0.567 nan 8.230 nan 0.000 0.429 37 F N 3.585 123.251 119.950 -0.472 0.000 2.588 37 F HA 0.748 5.275 4.527 -0.000 0.000 0.310 37 F C -1.699 173.907 175.800 -0.324 0.000 1.082 37 F CA -1.252 56.579 58.000 -0.281 0.000 0.929 37 F CB 0.985 39.793 39.000 -0.320 0.000 1.254 37 F HN 0.224 nan 8.300 nan 0.000 0.455 38 F N 2.941 122.869 119.950 -0.036 0.000 2.507 38 F HA 0.684 5.210 4.527 -0.000 0.000 0.327 38 F C -0.609 175.264 175.800 0.122 0.000 1.068 38 F CA -0.994 56.944 58.000 -0.103 0.000 0.965 38 F CB 1.788 40.745 39.000 -0.072 0.000 1.192 38 F HN 0.624 nan 8.300 nan 0.000 0.476 39 Y N 0.133 120.490 120.300 0.094 0.000 2.562 39 Y HA 0.626 5.176 4.550 -0.000 0.000 0.345 39 Y C -2.783 173.171 175.900 0.091 0.000 1.045 39 Y CA -3.072 55.102 58.100 0.122 0.000 1.028 39 Y CB 0.622 39.160 38.460 0.130 0.000 1.297 39 Y HN 0.220 nan 8.280 nan 0.000 0.463 40 P HA -0.074 nan 4.420 nan 0.000 0.205 40 P C -0.643 176.592 177.300 -0.107 0.000 1.181 40 P CA 1.642 64.745 63.100 0.005 0.000 0.933 40 P CB 0.342 32.081 31.700 0.065 0.000 0.775 41 L N -2.225 118.985 121.223 -0.020 0.000 2.434 41 L HA 0.349 4.689 4.340 -0.000 0.000 0.260 41 L C -0.506 176.302 176.870 -0.103 0.000 0.983 41 L CA -1.187 53.594 54.840 -0.098 0.000 0.820 41 L CB 2.008 43.999 42.059 -0.113 0.000 1.361 41 L HN -0.175 nan 8.230 nan 0.000 0.410 42 D N 1.052 121.292 120.400 -0.267 0.000 2.378 42 D HA 0.192 4.832 4.640 -0.000 0.000 0.238 42 D C 0.299 175.901 176.300 -1.163 0.000 1.180 42 D CA 0.523 53.928 54.000 -0.992 0.000 0.895 42 D CB 0.330 40.636 40.800 -0.823 0.000 1.192 42 D HN 0.399 nan 8.370 nan 0.000 0.438 43 F N -2.171 116.703 119.950 -1.794 0.000 3.034 43 F HA -0.249 4.278 4.527 -0.000 0.000 0.286 43 F C 0.919 176.399 175.800 -0.534 0.000 0.804 43 F CA 0.773 58.247 58.000 -0.877 0.000 1.161 43 F CB -2.740 35.942 39.000 -0.530 0.000 1.317 43 F HN 0.227 nan 8.300 nan 0.000 0.453 44 T N -2.836 111.489 114.554 -0.381 0.000 2.875 44 T HA 0.584 4.934 4.350 -0.000 0.000 0.284 44 T C 0.976 175.609 174.700 -0.112 0.000 0.995 44 T CA -0.616 61.234 62.100 -0.418 0.000 1.060 44 T CB 1.113 69.842 68.868 -0.231 0.000 0.967 44 T HN -0.036 nan 8.240 nan 0.000 0.476 45 F N 1.356 121.400 119.950 0.157 0.000 2.293 45 F HA 0.044 4.570 4.527 -0.000 0.000 0.300 45 F C 2.324 178.219 175.800 0.159 0.000 1.086 45 F CA 0.118 58.216 58.000 0.163 0.000 1.375 45 F CB -1.259 37.810 39.000 0.115 0.000 1.045 45 F HN 0.407 nan 8.300 nan 0.000 0.516 46 V N -2.045 118.016 119.914 0.245 0.000 2.591 46 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 46 V C 2.290 178.493 176.094 0.182 0.000 1.053 46 V CA 1.205 63.620 62.300 0.192 0.000 1.068 46 V CB -0.951 30.960 31.823 0.148 0.000 0.689 46 V HN 0.463 nan 8.190 nan 0.000 0.462 47 C N 0.598 120.031 119.300 0.223 0.000 2.467 47 C HA 0.041 4.500 4.460 -0.000 0.000 0.279 47 C C 0.794 175.871 174.990 0.144 0.000 1.347 47 C CA 1.029 60.185 59.018 0.231 0.000 1.748 47 C CB -1.341 26.606 27.740 0.346 0.000 1.977 47 C HN 0.513 nan 8.230 nan 0.000 0.501 48 P HA -0.127 nan 4.420 nan 0.000 0.216 48 P C 1.621 178.858 177.300 -0.105 0.000 1.153 48 P CA 2.545 65.584 63.100 -0.101 0.000 0.844 48 P CB -0.472 31.198 31.700 -0.049 0.000 0.787 49 T N -1.149 113.397 114.554 -0.013 0.000 2.665 49 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 49 T C 1.960 176.646 174.700 -0.024 0.000 1.035 49 T CA 1.642 63.732 62.100 -0.017 0.000 1.151 49 T CB -0.933 67.944 68.868 0.015 0.000 0.862 49 T HN 0.154 nan 8.240 nan 0.000 0.438 50 E N 0.234 120.438 120.200 0.007 0.000 2.106 50 E HA -0.069 4.280 4.350 -0.000 0.000 0.192 50 E C 2.288 178.940 176.600 0.086 0.000 0.984 50 E CA 1.187 57.603 56.400 0.028 0.000 0.806 50 E CB -0.232 29.512 29.700 0.073 0.000 0.750 50 E HN 0.721 nan 8.360 nan 0.000 0.458 51 I N 0.705 121.303 120.570 0.046 0.000 2.252 51 I HA -0.261 3.908 4.170 -0.000 0.000 0.245 51 I C 2.436 178.570 176.117 0.029 0.000 1.102 51 I CA 0.788 62.130 61.300 0.071 0.000 1.385 51 I CB -0.182 37.687 38.000 -0.219 0.000 1.064 51 I HN 0.144 nan 8.210 nan 0.000 0.414 52 I N 0.866 121.390 120.570 -0.076 0.000 2.179 52 I HA -0.322 3.847 4.170 -0.000 0.000 0.242 52 I C 2.848 178.947 176.117 -0.030 0.000 1.088 52 I CA 1.414 62.665 61.300 -0.081 0.000 1.357 52 I CB -0.440 37.495 38.000 -0.108 0.000 1.051 52 I HN 0.200 nan 8.210 nan 0.000 0.409 53 A N 0.716 123.508 122.820 -0.047 0.000 1.915 53 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 53 A C 2.129 179.647 177.584 -0.109 0.000 1.198 53 A CA 2.008 53.986 52.037 -0.100 0.000 0.647 53 A CB -1.198 17.699 19.000 -0.171 0.000 0.825 53 A HN 0.369 nan 8.150 nan 0.000 0.456 54 F N -0.173 119.730 119.950 -0.078 0.000 2.113 54 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 54 F C 3.004 178.801 175.800 -0.005 0.000 1.103 54 F CA 1.624 59.581 58.000 -0.072 0.000 1.248 54 F CB -0.593 38.302 39.000 -0.176 0.000 0.999 54 F HN 0.253 nan 8.300 nan 0.000 0.475 55 S N -0.138 115.659 115.700 0.162 0.000 2.374 55 S HA -0.219 4.250 4.470 -0.000 0.000 0.227 55 S C 1.768 176.417 174.600 0.082 0.000 1.037 55 S CA 1.888 60.134 58.200 0.077 0.000 1.024 55 S CB -0.475 62.714 63.200 -0.018 0.000 0.861 55 S HN 0.300 nan 8.310 nan 0.000 0.456 56 D N 1.475 121.910 120.400 0.058 0.000 2.119 56 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 56 D C 1.895 178.252 176.300 0.094 0.000 0.987 56 D CA 1.103 55.136 54.000 0.054 0.000 0.858 56 D CB -0.432 40.375 40.800 0.013 0.000 1.008 56 D HN 0.393 nan 8.370 nan 0.000 0.450 57 K N 1.217 121.674 120.400 0.095 0.000 2.589 57 K HA 0.003 4.323 4.320 -0.000 0.000 0.195 57 K C 1.868 178.660 176.600 0.320 0.000 1.040 57 K CA 0.530 56.903 56.287 0.142 0.000 0.950 57 K CB -0.243 32.313 32.500 0.093 0.000 0.781 57 K HN 0.094 nan 8.250 nan 0.000 0.486 58 A N 2.404 125.430 122.820 0.343 0.000 1.909 58 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 58 A C 2.475 180.429 177.584 0.617 0.000 1.223 58 A CA 2.840 55.151 52.037 0.458 0.000 0.658 58 A CB -0.914 18.298 19.000 0.354 0.000 0.831 58 A HN 0.511 nan 8.150 nan 0.000 0.462 59 S N -0.378 115.570 115.700 0.413 0.000 2.370 59 S HA -0.254 4.215 4.470 -0.000 0.000 0.226 59 S C 1.705 176.464 174.600 0.266 0.000 1.033 59 S CA 1.526 59.930 58.200 0.341 0.000 1.011 59 S CB -0.603 62.674 63.200 0.129 0.000 0.852 59 S HN 0.670 nan 8.310 nan 0.000 0.457 60 E N 0.644 120.929 120.200 0.141 0.000 2.114 60 E HA -0.151 4.199 4.350 -0.000 0.000 0.199 60 E C 1.584 178.126 176.600 -0.098 0.000 1.008 60 E CA 1.770 58.147 56.400 -0.038 0.000 0.810 60 E CB -0.326 29.260 29.700 -0.190 0.000 0.739 60 E HN 0.674 nan 8.360 nan 0.000 0.456 61 F N -0.567 119.420 119.950 0.061 0.000 2.128 61 F HA -0.110 4.417 4.527 -0.000 0.000 0.295 61 F C 2.252 178.038 175.800 -0.024 0.000 1.100 61 F CA 1.515 59.514 58.000 -0.003 0.000 1.260 61 F CB -0.502 38.476 39.000 -0.036 0.000 1.009 61 F HN 0.096 nan 8.300 nan 0.000 0.476 62 H N 0.032 119.255 119.070 0.256 0.000 2.319 62 H HA -0.182 4.374 4.556 -0.000 0.000 0.297 62 H C 1.852 177.247 175.328 0.112 0.000 1.097 62 H CA 1.842 57.993 56.048 0.171 0.000 1.285 62 H CB -0.604 29.241 29.762 0.138 0.000 1.368 62 H HN 0.122 nan 8.280 nan 0.000 0.495 63 D N 0.209 120.723 120.400 0.190 0.000 2.126 63 D HA -0.148 4.491 4.640 -0.000 0.000 0.190 63 D C 1.922 178.257 176.300 0.058 0.000 1.001 63 D CA 1.823 55.878 54.000 0.092 0.000 0.841 63 D CB -0.696 40.130 40.800 0.043 0.000 0.949 63 D HN 0.432 nan 8.370 nan 0.000 0.446 64 V N -1.073 118.859 119.914 0.029 0.000 3.602 64 V HA 0.116 4.236 4.120 -0.000 0.000 0.289 64 V C 0.396 176.515 176.094 0.041 0.000 1.265 64 V CA 0.404 62.700 62.300 -0.006 0.000 1.202 64 V CB -1.353 30.421 31.823 -0.081 0.000 1.012 64 V HN 0.192 nan 8.190 nan 0.000 0.431 65 N N -1.157 117.607 118.700 0.107 0.000 2.783 65 N HA -0.215 4.525 4.740 -0.000 0.000 0.247 65 N C -0.713 174.929 175.510 0.219 0.000 1.089 65 N CA 0.975 54.122 53.050 0.161 0.000 0.690 65 N CB -1.818 36.769 38.487 0.167 0.000 0.991 65 N HN 0.837 nan 8.380 nan 0.000 0.552 66 C N 0.988 120.396 119.300 0.181 0.000 2.431 66 C HA 0.560 5.020 4.460 -0.000 0.000 0.321 66 C C -0.213 174.811 174.990 0.057 0.000 1.202 66 C CA -0.804 58.349 59.018 0.224 0.000 1.398 66 C CB 0.805 28.738 27.740 0.322 0.000 2.047 66 C HN 0.355 nan 8.230 nan 0.000 0.465 67 E N 2.787 123.046 120.200 0.098 0.000 2.318 67 E HA 0.504 4.853 4.350 -0.000 0.000 0.265 67 E C -0.775 175.769 176.600 -0.094 0.000 1.069 67 E CA -0.259 56.158 56.400 0.028 0.000 0.893 67 E CB 1.685 31.598 29.700 0.355 0.000 1.076 67 E HN 0.521 nan 8.360 nan 0.000 0.414 68 V N 1.689 121.521 119.914 -0.137 0.000 2.482 68 V HA 0.254 4.374 4.120 -0.000 0.000 0.295 68 V C -0.642 175.357 176.094 -0.158 0.000 1.026 68 V CA -0.843 61.321 62.300 -0.228 0.000 0.856 68 V CB 1.907 33.544 31.823 -0.311 0.000 1.001 68 V HN 0.421 nan 8.190 nan 0.000 0.424 69 V N 4.997 124.753 119.914 -0.264 0.000 2.443 69 V HA 0.924 5.044 4.120 -0.000 0.000 0.293 69 V C 0.326 176.070 176.094 -0.584 0.000 1.021 69 V CA -0.219 61.888 62.300 -0.321 0.000 0.848 69 V CB 1.438 33.109 31.823 -0.253 0.000 0.998 69 V HN 1.101 nan 8.190 nan 0.000 0.424 70 A N 5.459 127.863 122.820 -0.694 0.000 2.407 70 A HA 0.744 5.064 4.320 -0.000 0.000 0.248 70 A C -0.144 177.003 177.584 -0.729 0.000 1.082 70 A CA 0.274 51.607 52.037 -1.173 0.000 0.785 70 A CB 1.261 19.678 19.000 -0.972 0.000 1.020 70 A HN 2.036 nan 8.150 nan 0.000 0.489 71 V N 1.706 121.152 119.914 -0.780 0.000 2.888 71 V HA 0.823 4.943 4.120 -0.000 0.000 0.309 71 V C -0.363 175.361 176.094 -0.615 0.000 1.114 71 V CA 0.457 62.380 62.300 -0.628 0.000 0.940 71 V CB 2.253 33.524 31.823 -0.919 0.000 1.021 71 V HN 1.929 nan 8.190 nan 0.000 0.426 72 S N 3.580 119.011 115.700 -0.449 0.000 2.607 72 S HA 0.457 4.927 4.470 -0.000 0.000 0.273 72 S C 0.550 175.027 174.600 -0.204 0.000 1.148 72 S CA -0.006 57.906 58.200 -0.480 0.000 0.833 72 S CB 1.214 63.791 63.200 -1.039 0.000 1.130 72 S HN 2.105 nan 8.310 nan 0.000 0.470 73 V N -1.231 118.584 119.914 -0.165 0.000 3.383 73 V HA 0.128 4.248 4.120 -0.000 0.000 0.272 73 V C 0.312 176.323 176.094 -0.137 0.000 1.181 73 V CA 0.787 63.021 62.300 -0.109 0.000 1.171 73 V CB -1.467 30.310 31.823 -0.077 0.000 0.800 73 V HN 0.738 nan 8.190 nan 0.000 0.515 74 D N 2.072 122.355 120.400 -0.194 0.000 2.344 74 D HA 0.234 4.874 4.640 -0.000 0.000 0.244 74 D C 0.614 176.712 176.300 -0.338 0.000 1.134 74 D CA 0.808 54.666 54.000 -0.237 0.000 0.930 74 D CB 1.560 42.215 40.800 -0.241 0.000 1.175 74 D HN 0.622 nan 8.370 nan 0.000 0.437 75 S N 0.633 116.176 115.700 -0.262 0.000 2.568 75 S HA -0.061 4.409 4.470 -0.000 0.000 0.282 75 S C 1.510 175.837 174.600 -0.456 0.000 1.338 75 S CA -0.413 57.614 58.200 -0.287 0.000 1.045 75 S CB 0.497 63.598 63.200 -0.165 0.000 0.873 75 S HN 0.571 nan 8.310 nan 0.000 0.516 76 H N 1.447 120.295 119.070 -0.370 0.000 2.489 76 H HA -0.094 4.462 4.556 -0.000 0.000 0.293 76 H C 1.103 176.248 175.328 -0.306 0.000 1.066 76 H CA 1.234 57.023 56.048 -0.431 0.000 1.305 76 H CB -0.576 28.818 29.762 -0.613 0.000 1.386 76 H HN 0.665 nan 8.280 nan 0.000 0.551 77 F N 1.993 121.693 119.950 -0.417 0.000 2.113 77 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 77 F C 2.920 178.781 175.800 0.101 0.000 1.103 77 F CA 1.176 59.149 58.000 -0.045 0.000 1.248 77 F CB -0.386 38.535 39.000 -0.130 0.000 0.999 77 F HN 0.094 nan 8.300 nan 0.000 0.475 78 S N -1.056 114.757 115.700 0.189 0.000 2.370 78 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 78 S C 1.843 176.612 174.600 0.281 0.000 1.033 78 S CA 1.285 59.633 58.200 0.248 0.000 1.011 78 S CB -0.461 62.810 63.200 0.117 0.000 0.852 78 S HN 0.353 nan 8.310 nan 0.000 0.457 79 H N 0.862 120.022 119.070 0.151 0.000 2.267 79 H HA -0.044 4.511 4.556 -0.000 0.000 0.297 79 H C 2.107 177.575 175.328 0.232 0.000 1.080 79 H CA 1.181 57.338 56.048 0.181 0.000 1.278 79 H CB -1.017 28.837 29.762 0.154 0.000 1.365 79 H HN 0.174 nan 8.280 nan 0.000 0.489 80 L N 0.780 122.245 121.223 0.403 0.000 1.951 80 L HA -0.222 4.118 4.340 -0.000 0.000 0.222 80 L C 2.567 179.635 176.870 0.330 0.000 1.078 80 L CA 2.221 57.258 54.840 0.328 0.000 0.778 80 L CB -1.519 40.752 42.059 0.354 0.000 0.893 80 L HN 0.317 nan 8.230 nan 0.000 0.436 81 A N -1.948 121.107 122.820 0.392 0.000 2.067 81 A HA -0.321 3.998 4.320 -0.000 0.000 0.224 81 A C 2.126 180.080 177.584 0.616 0.000 1.172 81 A CA 2.248 54.564 52.037 0.465 0.000 0.662 81 A CB -1.303 18.000 19.000 0.506 0.000 0.814 81 A HN 0.746 nan 8.150 nan 0.000 0.468 82 W N -0.144 121.299 121.300 0.238 0.000 2.481 82 W HA 0.083 4.743 4.660 -0.000 0.000 0.293 82 W C 1.958 178.513 176.519 0.060 0.000 1.201 82 W CA 0.646 58.004 57.345 0.021 0.000 1.328 82 W CB -0.664 28.540 29.460 -0.427 0.000 1.112 82 W HN 0.309 nan 8.180 nan 0.000 0.546 83 I N 1.278 121.960 120.570 0.187 0.000 2.194 83 I HA -0.393 3.776 4.170 -0.000 0.000 0.246 83 I C 1.674 177.846 176.117 0.093 0.000 1.093 83 I CA 1.532 62.860 61.300 0.047 0.000 1.355 83 I CB -0.584 37.448 38.000 0.053 0.000 1.046 83 I HN -0.076 nan 8.210 nan 0.000 0.413 84 N N 0.039 118.844 118.700 0.174 0.000 2.515 84 N HA -0.018 4.722 4.740 -0.000 0.000 0.185 84 N C 0.276 175.894 175.510 0.181 0.000 1.109 84 N CA 0.491 53.638 53.050 0.162 0.000 0.903 84 N CB -0.208 38.380 38.487 0.169 0.000 0.969 84 N HN 0.243 nan 8.380 nan 0.000 0.450 85 T N 3.096 117.795 114.554 0.242 0.000 2.794 85 T HA 0.244 4.594 4.350 -0.000 0.000 0.296 85 T C -2.491 172.286 174.700 0.130 0.000 0.949 85 T CA -1.170 61.075 62.100 0.240 0.000 1.101 85 T CB 1.558 70.685 68.868 0.431 0.000 0.905 85 T HN -0.016 nan 8.240 nan 0.000 0.516 86 P HA 0.220 nan 4.420 nan 0.000 0.268 86 P C 0.793 178.127 177.300 0.056 0.000 1.204 86 P CA -0.359 62.780 63.100 0.066 0.000 0.768 86 P CB 0.664 32.401 31.700 0.063 0.000 0.842 87 R N 2.656 123.166 120.500 0.017 0.000 2.119 87 R HA -0.245 4.094 4.340 -0.000 0.000 0.246 87 R C 2.045 178.367 176.300 0.036 0.000 1.146 87 R CA 1.653 57.753 56.100 0.000 0.000 0.962 87 R CB -0.426 29.862 30.300 -0.020 0.000 0.863 87 R HN 0.519 nan 8.270 nan 0.000 0.442 88 K N 0.889 121.313 120.400 0.040 0.000 2.117 88 K HA -0.198 4.122 4.320 -0.000 0.000 0.215 88 K C 0.334 176.975 176.600 0.068 0.000 1.053 88 K CA 1.932 58.247 56.287 0.047 0.000 0.935 88 K CB -0.160 32.365 32.500 0.042 0.000 0.719 88 K HN 0.341 nan 8.250 nan 0.000 0.460 89 N N -0.444 118.311 118.700 0.093 0.000 2.546 89 N HA 0.106 4.845 4.740 -0.000 0.000 0.286 89 N C 0.517 176.140 175.510 0.187 0.000 1.259 89 N CA 0.647 53.771 53.050 0.123 0.000 0.939 89 N CB 1.137 39.696 38.487 0.120 0.000 1.243 89 N HN 0.433 nan 8.380 nan 0.000 0.511 90 G N -0.259 108.649 108.800 0.180 0.000 2.184 90 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 90 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 90 G C 0.562 175.643 174.900 0.302 0.000 0.975 90 G CA 0.152 45.408 45.100 0.260 0.000 0.642 90 G HN 0.650 nan 8.290 nan 0.000 0.536 91 G N -1.043 107.876 108.800 0.198 0.000 2.516 91 G HA2 0.553 4.513 3.960 -0.000 0.000 0.276 91 G HA3 0.553 4.513 3.960 -0.000 0.000 0.276 91 G C 1.160 175.820 174.900 -0.400 0.000 1.390 91 G CA -0.070 45.053 45.100 0.038 0.000 1.050 91 G HN 0.448 nan 8.290 nan 0.000 0.519 92 L N -0.127 120.734 121.223 -0.602 0.000 2.357 92 L HA 0.264 4.604 4.340 -0.000 0.000 0.211 92 L C 1.839 178.559 176.870 -0.251 0.000 1.075 92 L CA 0.826 55.324 54.840 -0.570 0.000 0.830 92 L CB -0.660 40.977 42.059 -0.703 0.000 0.996 92 L HN 0.974 nan 8.230 nan 0.000 0.467 93 G N -0.134 108.590 108.800 -0.127 0.000 2.645 93 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.246 93 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.246 93 G C -0.252 174.645 174.900 -0.005 0.000 1.322 93 G CA 0.221 45.306 45.100 -0.026 0.000 0.898 93 G HN 0.504 nan 8.290 nan 0.000 0.573 94 H N -0.608 118.439 119.070 -0.039 0.000 3.038 94 H HA 0.438 4.994 4.556 -0.000 0.000 0.338 94 H C 0.544 175.846 175.328 -0.043 0.000 1.041 94 H CA 1.352 57.382 56.048 -0.030 0.000 1.394 94 H CB 0.352 30.103 29.762 -0.019 0.000 1.357 94 H HN 0.741 nan 8.280 nan 0.000 0.600 95 M N 3.935 123.141 119.600 -0.657 0.000 2.395 95 M HA 0.299 4.779 4.480 -0.000 0.000 0.307 95 M C -0.249 175.716 176.300 -0.558 0.000 1.091 95 M CA -0.299 54.721 55.300 -0.466 0.000 0.919 95 M CB 1.702 34.148 32.600 -0.255 0.000 1.662 95 M HN 0.708 nan 8.290 nan 0.000 0.440 96 N N 3.340 121.880 118.700 -0.268 0.000 2.220 96 N HA 0.269 5.009 4.740 -0.000 0.000 0.195 96 N C -0.509 175.016 175.510 0.025 0.000 1.123 96 N CA 0.323 53.313 53.050 -0.100 0.000 0.874 96 N CB 0.345 38.843 38.487 0.018 0.000 0.995 96 N HN 0.685 nan 8.380 nan 0.000 0.498 97 I N -1.687 118.882 120.570 -0.001 0.000 2.493 97 I HA 0.657 4.827 4.170 -0.000 0.000 0.298 97 I C 0.098 176.199 176.117 -0.026 0.000 0.998 97 I CA -1.288 60.029 61.300 0.027 0.000 1.137 97 I CB 1.684 39.696 38.000 0.019 0.000 1.310 97 I HN -0.272 nan 8.210 nan 0.000 0.445 98 A N 5.767 128.590 122.820 0.006 0.000 2.540 98 A HA 0.391 4.711 4.320 -0.000 0.000 0.239 98 A C -0.446 177.085 177.584 -0.089 0.000 1.061 98 A CA 0.002 52.037 52.037 -0.003 0.000 0.758 98 A CB 0.004 19.047 19.000 0.071 0.000 0.991 98 A HN 0.620 nan 8.150 nan 0.000 0.502 99 L N 3.218 124.392 121.223 -0.082 0.000 2.277 99 L HA 0.355 4.694 4.340 -0.000 0.000 0.284 99 L C -0.288 176.569 176.870 -0.022 0.000 1.028 99 L CA -0.214 54.516 54.840 -0.183 0.000 0.835 99 L CB 1.068 42.934 42.059 -0.322 0.000 1.215 99 L HN 0.699 nan 8.230 nan 0.000 0.425 100 L N 3.007 124.188 121.223 -0.071 0.000 2.305 100 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 100 L C 0.459 177.431 176.870 0.169 0.000 1.085 100 L CA 0.481 55.330 54.840 0.016 0.000 0.813 100 L CB 1.398 43.370 42.059 -0.145 0.000 1.157 100 L HN 0.596 nan 8.230 nan 0.000 0.436 101 S N 2.922 118.704 115.700 0.137 0.000 2.513 101 S HA 0.258 4.728 4.470 -0.000 0.000 0.276 101 S C -0.237 174.349 174.600 -0.024 0.000 1.254 101 S CA -0.501 57.689 58.200 -0.015 0.000 1.053 101 S CB 0.361 63.523 63.200 -0.063 0.000 0.958 101 S HN 0.711 nan 8.310 nan 0.000 0.491 102 D N 4.921 125.288 120.400 -0.055 0.000 2.634 102 D HA 0.191 4.831 4.640 -0.000 0.000 0.318 102 D C 1.086 177.366 176.300 -0.033 0.000 1.226 102 D CA -0.319 53.666 54.000 -0.026 0.000 0.899 102 D CB -0.282 40.513 40.800 -0.008 0.000 1.025 102 D HN 0.551 nan 8.370 nan 0.000 0.501 103 L N 0.540 121.743 121.223 -0.033 0.000 2.131 103 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 103 L C 1.874 178.732 176.870 -0.020 0.000 1.092 103 L CA 1.218 56.033 54.840 -0.040 0.000 0.759 103 L CB -0.063 41.980 42.059 -0.026 0.000 0.903 103 L HN 0.285 nan 8.230 nan 0.000 0.435 104 T N -1.032 113.522 114.554 0.001 0.000 3.072 104 T HA -0.142 4.207 4.350 -0.000 0.000 0.266 104 T C 1.238 175.945 174.700 0.010 0.000 1.127 104 T CA 0.882 62.988 62.100 0.011 0.000 1.107 104 T CB -0.051 68.834 68.868 0.028 0.000 0.910 104 T HN 0.337 nan 8.240 nan 0.000 0.513 105 K N -0.580 119.824 120.400 0.007 0.000 3.495 105 K HA -0.267 4.053 4.320 -0.000 0.000 0.315 105 K C 1.297 177.914 176.600 0.029 0.000 1.301 105 K CA 1.121 57.414 56.287 0.009 0.000 0.985 105 K CB -0.995 31.502 32.500 -0.005 0.000 1.244 105 K HN 0.251 nan 8.250 nan 0.000 0.433 106 Q N 0.940 120.766 119.800 0.042 0.000 2.124 106 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 106 Q C 1.588 177.646 176.000 0.096 0.000 0.977 106 Q CA 1.925 57.763 55.803 0.058 0.000 0.850 106 Q CB 0.019 28.795 28.738 0.062 0.000 0.901 106 Q HN 0.601 nan 8.270 nan 0.000 0.429 107 I N -0.403 120.246 120.570 0.131 0.000 2.202 107 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 107 I C 1.995 178.270 176.117 0.263 0.000 1.091 107 I CA 1.270 62.705 61.300 0.225 0.000 1.368 107 I CB -0.313 37.788 38.000 0.169 0.000 1.058 107 I HN 0.074 nan 8.210 nan 0.000 0.410 108 S N 0.443 116.248 115.700 0.176 0.000 2.399 108 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 108 S C 1.984 176.541 174.600 -0.071 0.000 1.022 108 S CA 1.074 59.254 58.200 -0.033 0.000 0.983 108 S CB -0.394 62.794 63.200 -0.020 0.000 0.803 108 S HN 0.380 nan 8.310 nan 0.000 0.480 109 R N 1.490 121.986 120.500 -0.006 0.000 2.062 109 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 109 R C 1.287 177.565 176.300 -0.037 0.000 1.136 109 R CA 1.801 57.888 56.100 -0.022 0.000 0.948 109 R CB -0.298 29.999 30.300 -0.006 0.000 0.845 109 R HN 0.204 nan 8.270 nan 0.000 0.430 110 D N -0.532 119.859 120.400 -0.014 0.000 2.218 110 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 110 D C 1.003 177.127 176.300 -0.294 0.000 0.976 110 D CA 1.163 55.096 54.000 -0.113 0.000 0.853 110 D CB -0.083 40.666 40.800 -0.084 0.000 0.939 110 D HN 0.363 nan 8.370 nan 0.000 0.481 111 Y N 0.023 120.198 120.300 -0.209 0.000 2.471 111 Y HA 0.264 4.814 4.550 -0.000 0.000 0.286 111 Y C 1.585 177.373 175.900 -0.186 0.000 1.188 111 Y CA 0.099 57.994 58.100 -0.342 0.000 1.286 111 Y CB 0.180 38.293 38.460 -0.578 0.000 1.072 111 Y HN -0.054 nan 8.280 nan 0.000 0.517 112 G N 1.005 109.761 108.800 -0.074 0.000 2.366 112 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.299 112 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.299 112 G C 0.640 175.515 174.900 -0.041 0.000 1.020 112 G CA 0.803 45.875 45.100 -0.047 0.000 1.026 112 G HN 0.622 nan 8.290 nan 0.000 0.512 113 V N -2.896 116.945 119.914 -0.122 0.000 3.477 113 V HA 0.595 4.714 4.120 -0.000 0.000 0.297 113 V C 0.915 176.927 176.094 -0.137 0.000 1.433 113 V CA 0.437 62.641 62.300 -0.160 0.000 1.052 113 V CB 0.547 32.163 31.823 -0.344 0.000 0.895 113 V HN 0.704 nan 8.190 nan 0.000 0.438 114 L N 2.576 123.733 121.223 -0.110 0.000 2.342 114 L HA 0.490 4.830 4.340 -0.000 0.000 0.285 114 L C -0.138 176.705 176.870 -0.046 0.000 1.095 114 L CA -0.276 54.520 54.840 -0.074 0.000 0.843 114 L CB 0.439 42.464 42.059 -0.056 0.000 1.201 114 L HN 0.161 nan 8.230 nan 0.000 0.445 115 L N 5.841 127.042 121.223 -0.038 0.000 2.597 115 L HA 0.067 4.406 4.340 -0.000 0.000 0.271 115 L C 1.551 178.407 176.870 -0.023 0.000 1.157 115 L CA 0.733 55.557 54.840 -0.025 0.000 0.928 115 L CB -0.113 41.935 42.059 -0.019 0.000 1.216 115 L HN 0.667 nan 8.230 nan 0.000 0.481 116 E N 2.634 122.822 120.200 -0.020 0.000 2.274 116 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 116 E C 1.787 178.378 176.600 -0.015 0.000 0.996 116 E CA 0.903 57.292 56.400 -0.018 0.000 0.840 116 E CB 0.266 29.956 29.700 -0.016 0.000 0.772 116 E HN 0.893 nan 8.360 nan 0.000 0.491 117 G N 2.770 111.562 108.800 -0.014 0.000 2.524 117 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 117 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 117 G C -0.430 174.462 174.900 -0.012 0.000 1.239 117 G CA 0.696 45.790 45.100 -0.011 0.000 0.798 117 G HN 0.313 nan 8.290 nan 0.000 0.557 118 P HA 0.175 nan 4.420 nan 0.000 0.234 118 P C 0.932 178.219 177.300 -0.021 0.000 1.175 118 P CA 1.243 64.334 63.100 -0.016 0.000 0.801 118 P CB 0.179 31.871 31.700 -0.014 0.000 0.891 119 G N 0.858 109.645 108.800 -0.022 0.000 2.303 119 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.260 119 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.260 119 G C -0.324 174.556 174.900 -0.034 0.000 1.106 119 G CA 0.143 45.227 45.100 -0.027 0.000 0.900 119 G HN 0.595 nan 8.290 nan 0.000 0.495 120 L N -3.289 117.913 121.223 -0.035 0.000 2.479 120 L HA 0.986 5.326 4.340 -0.000 0.000 0.255 120 L C 0.168 177.017 176.870 -0.037 0.000 1.026 120 L CA -0.946 53.868 54.840 -0.043 0.000 0.842 120 L CB 1.398 43.429 42.059 -0.046 0.000 1.444 120 L HN 0.859 nan 8.230 nan 0.000 0.409 121 A N 1.621 124.420 122.820 -0.035 0.000 2.322 121 A HA 0.621 4.941 4.320 -0.000 0.000 0.269 121 A C 0.124 177.706 177.584 -0.003 0.000 1.094 121 A CA -0.560 51.458 52.037 -0.031 0.000 0.807 121 A CB 0.562 19.572 19.000 0.016 0.000 1.047 121 A HN 0.735 nan 8.150 nan 0.000 0.487 122 L N 0.724 121.935 121.223 -0.020 0.000 2.475 122 L HA 0.216 4.556 4.340 -0.000 0.000 0.250 122 L C 1.050 177.963 176.870 0.072 0.000 1.224 122 L CA -0.225 54.623 54.840 0.014 0.000 0.821 122 L CB 0.309 42.360 42.059 -0.015 0.000 1.141 122 L HN 0.726 nan 8.230 nan 0.000 0.494 123 R N 0.773 121.328 120.500 0.092 0.000 4.556 123 R HA 0.150 4.490 4.340 -0.000 0.000 0.197 123 R C 0.076 176.450 176.300 0.124 0.000 1.791 123 R CA -0.296 55.899 56.100 0.158 0.000 1.526 123 R CB -0.368 30.022 30.300 0.150 0.000 1.410 123 R HN 0.656 nan 8.270 nan 0.000 0.826 124 G N 0.854 109.732 108.800 0.130 0.000 2.425 124 G HA2 0.470 4.430 3.960 -0.000 0.000 0.302 124 G HA3 0.470 4.430 3.960 -0.000 0.000 0.302 124 G C -1.053 173.915 174.900 0.114 0.000 1.159 124 G CA -0.492 44.606 45.100 -0.003 0.000 0.865 124 G HN 0.317 nan 8.290 nan 0.000 0.515 125 L N 0.638 121.751 121.223 -0.183 0.000 2.431 125 L HA 0.771 5.111 4.340 -0.000 0.000 0.266 125 L C -1.581 175.075 176.870 -0.356 0.000 0.978 125 L CA -0.936 53.878 54.840 -0.044 0.000 0.822 125 L CB 1.831 43.919 42.059 0.048 0.000 1.310 125 L HN 0.455 nan 8.230 nan 0.000 0.409 126 F N 4.837 124.858 119.950 0.118 0.000 2.529 126 F HA 0.520 5.046 4.527 -0.000 0.000 0.320 126 F C -0.188 175.679 175.800 0.110 0.000 1.118 126 F CA -0.513 57.551 58.000 0.106 0.000 0.915 126 F CB 1.911 40.980 39.000 0.115 0.000 1.161 126 F HN 0.159 nan 8.300 nan 0.000 0.445 127 I N 5.073 125.833 120.570 0.316 0.000 2.307 127 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 127 I C -0.687 175.517 176.117 0.146 0.000 1.021 127 I CA -0.229 61.216 61.300 0.242 0.000 1.224 127 I CB 0.679 38.842 38.000 0.272 0.000 1.376 127 I HN 0.429 nan 8.210 nan 0.000 0.470 128 I N 5.873 126.513 120.570 0.117 0.000 2.362 128 I HA 0.209 4.379 4.170 -0.000 0.000 0.289 128 I C -0.181 175.881 176.117 -0.092 0.000 0.994 128 I CA -0.812 60.508 61.300 0.034 0.000 1.158 128 I CB 1.413 39.455 38.000 0.069 0.000 1.315 128 I HN 0.538 nan 8.210 nan 0.000 0.451 129 D N 7.633 127.892 120.400 -0.235 0.000 2.358 129 D HA 0.176 4.816 4.640 -0.000 0.000 0.244 129 D C -1.781 174.285 176.300 -0.391 0.000 1.163 129 D CA -2.042 51.599 54.000 -0.600 0.000 0.945 129 D CB 0.381 40.889 40.800 -0.486 0.000 1.152 129 D HN 0.184 nan 8.370 nan 0.000 0.451 130 P HA -0.229 nan 4.420 nan 0.000 0.218 130 P C 0.111 177.377 177.300 -0.056 0.000 1.147 130 P CA 1.447 64.446 63.100 -0.169 0.000 0.827 130 P CB -0.114 31.512 31.700 -0.124 0.000 0.778 131 N N -1.357 117.309 118.700 -0.056 0.000 2.370 131 N HA 0.223 4.963 4.740 -0.000 0.000 0.198 131 N C 0.950 176.518 175.510 0.096 0.000 1.156 131 N CA 0.582 53.650 53.050 0.030 0.000 0.839 131 N CB -0.291 38.222 38.487 0.043 0.000 0.989 131 N HN 0.085 nan 8.380 nan 0.000 0.468 132 G N 0.225 109.060 108.800 0.058 0.000 2.221 132 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.265 132 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.265 132 G C -0.250 174.708 174.900 0.097 0.000 1.041 132 G CA 0.029 45.198 45.100 0.116 0.000 0.807 132 G HN 0.170 nan 8.290 nan 0.000 0.502 133 V N 1.180 121.070 119.914 -0.041 0.000 2.394 133 V HA 0.581 4.701 4.120 -0.000 0.000 0.282 133 V C 0.808 176.849 176.094 -0.087 0.000 1.031 133 V CA -0.532 61.676 62.300 -0.153 0.000 0.881 133 V CB 1.532 33.222 31.823 -0.221 0.000 0.982 133 V HN 0.670 nan 8.190 nan 0.000 0.451 134 I N 4.622 125.165 120.570 -0.045 0.000 2.452 134 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 134 I C 0.883 176.971 176.117 -0.049 0.000 1.079 134 I CA 0.563 61.878 61.300 0.025 0.000 1.387 134 I CB 0.574 38.663 38.000 0.149 0.000 1.404 134 I HN 0.461 nan 8.210 nan 0.000 0.522 135 K N 5.029 125.344 120.400 -0.141 0.000 2.354 135 K HA 0.158 4.477 4.320 -0.000 0.000 0.194 135 K C -0.196 176.293 176.600 -0.184 0.000 1.038 135 K CA 0.246 56.311 56.287 -0.370 0.000 1.052 135 K CB -0.255 31.611 32.500 -1.058 0.000 0.861 135 K HN 0.891 nan 8.250 nan 0.000 0.535 136 H N -0.286 118.730 119.070 -0.090 0.000 3.112 136 H HA 0.424 4.980 4.556 -0.000 0.000 0.347 136 H C -1.968 173.397 175.328 0.061 0.000 1.188 136 H CA -1.119 54.966 56.048 0.062 0.000 1.240 136 H CB 0.970 30.846 29.762 0.189 0.000 1.920 136 H HN -0.065 nan 8.280 nan 0.000 0.535 137 L N 1.512 122.305 121.223 -0.718 0.000 2.455 137 L HA 0.803 5.142 4.340 -0.000 0.000 0.264 137 L C -1.147 175.241 176.870 -0.803 0.000 0.968 137 L CA -0.662 53.723 54.840 -0.758 0.000 0.827 137 L CB 2.159 43.897 42.059 -0.535 0.000 1.317 137 L HN 0.485 nan 8.230 nan 0.000 0.407 138 S N 1.495 116.856 115.700 -0.565 0.000 2.454 138 S HA 0.884 5.354 4.470 -0.000 0.000 0.306 138 S C -0.598 173.859 174.600 -0.239 0.000 1.100 138 S CA -0.633 57.415 58.200 -0.255 0.000 1.087 138 S CB 1.932 65.120 63.200 -0.020 0.000 1.019 138 S HN 0.509 nan 8.310 nan 0.000 0.480 139 V N 4.231 124.055 119.914 -0.150 0.000 2.483 139 V HA 0.482 4.602 4.120 -0.000 0.000 0.297 139 V C -0.742 175.332 176.094 -0.035 0.000 1.027 139 V CA -0.958 61.283 62.300 -0.099 0.000 0.855 139 V CB 1.797 33.559 31.823 -0.102 0.000 0.995 139 V HN 0.762 nan 8.190 nan 0.000 0.424 140 N N 2.173 120.874 118.700 0.000 0.000 2.361 140 N HA 0.341 5.080 4.740 -0.000 0.000 0.302 140 N C -0.550 174.977 175.510 0.028 0.000 1.074 140 N CA -0.649 52.414 53.050 0.021 0.000 0.850 140 N CB 1.807 40.320 38.487 0.043 0.000 1.228 140 N HN 0.698 nan 8.380 nan 0.000 0.491 141 D N 0.720 121.135 120.400 0.025 0.000 2.406 141 D HA -0.028 4.612 4.640 -0.000 0.000 0.234 141 D C 1.566 177.893 176.300 0.046 0.000 1.196 141 D CA 0.049 54.066 54.000 0.029 0.000 0.881 141 D CB 0.875 41.690 40.800 0.025 0.000 1.205 141 D HN 0.375 nan 8.370 nan 0.000 0.453 142 L N 2.157 123.408 121.223 0.046 0.000 2.034 142 L HA -0.165 4.175 4.340 -0.000 0.000 0.217 142 L C -0.571 176.344 176.870 0.075 0.000 1.077 142 L CA 1.198 56.075 54.840 0.060 0.000 0.769 142 L CB -1.419 40.668 42.059 0.047 0.000 0.890 142 L HN 0.537 nan 8.230 nan 0.000 0.435 143 P HA 0.122 nan 4.420 nan 0.000 0.254 143 P C -0.505 176.839 177.300 0.073 0.000 1.494 143 P CA 0.516 63.660 63.100 0.074 0.000 0.961 143 P CB 0.366 32.106 31.700 0.066 0.000 1.493 144 V N 0.127 120.084 119.914 0.072 0.000 2.443 144 V HA 0.556 4.676 4.120 -0.000 0.000 0.293 144 V C 0.799 176.935 176.094 0.070 0.000 1.021 144 V CA -0.803 61.535 62.300 0.063 0.000 0.848 144 V CB 1.731 33.582 31.823 0.048 0.000 0.998 144 V HN 0.129 nan 8.190 nan 0.000 0.424 145 G N 3.854 112.692 108.800 0.065 0.000 2.527 145 G HA2 0.456 4.416 3.960 -0.000 0.000 0.248 145 G HA3 0.456 4.416 3.960 -0.000 0.000 0.248 145 G C -0.163 174.764 174.900 0.045 0.000 1.231 145 G CA -0.333 44.805 45.100 0.063 0.000 0.838 145 G HN 0.648 nan 8.290 nan 0.000 0.570 146 R N -0.122 120.407 120.500 0.048 0.000 2.560 146 R HA 0.401 4.741 4.340 -0.000 0.000 0.270 146 R C 0.616 176.902 176.300 -0.024 0.000 1.074 146 R CA -0.213 55.907 56.100 0.034 0.000 1.140 146 R CB 1.068 31.412 30.300 0.072 0.000 1.073 146 R HN 0.509 nan 8.270 nan 0.000 0.527 147 S N 1.081 116.759 115.700 -0.037 0.000 2.439 147 S HA 0.089 4.559 4.470 -0.000 0.000 0.282 147 S C 1.165 175.666 174.600 -0.164 0.000 1.170 147 S CA -0.816 57.329 58.200 -0.091 0.000 1.054 147 S CB 0.825 63.989 63.200 -0.061 0.000 0.956 147 S HN 0.420 nan 8.310 nan 0.000 0.490 148 V N 5.272 124.993 119.914 -0.321 0.000 2.427 148 V HA -0.047 4.073 4.120 -0.000 0.000 0.248 148 V C 2.606 178.561 176.094 -0.231 0.000 1.051 148 V CA 1.437 63.406 62.300 -0.552 0.000 1.048 148 V CB -0.738 30.610 31.823 -0.792 0.000 0.666 148 V HN 0.735 nan 8.190 nan 0.000 0.456 149 E N 0.317 120.411 120.200 -0.177 0.000 2.058 149 E HA -0.245 4.104 4.350 -0.000 0.000 0.194 149 E C 2.250 178.793 176.600 -0.095 0.000 0.997 149 E CA 1.633 57.955 56.400 -0.131 0.000 0.801 149 E CB -0.288 29.345 29.700 -0.113 0.000 0.746 149 E HN 0.648 nan 8.360 nan 0.000 0.450 150 E N 0.136 120.292 120.200 -0.073 0.000 2.085 150 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 150 E C 1.974 178.560 176.600 -0.024 0.000 0.994 150 E CA 1.921 58.291 56.400 -0.050 0.000 0.801 150 E CB -0.450 29.229 29.700 -0.035 0.000 0.743 150 E HN 0.154 nan 8.360 nan 0.000 0.453 151 T N 1.015 115.592 114.554 0.038 0.000 2.746 151 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 151 T C 1.722 176.548 174.700 0.209 0.000 1.039 151 T CA 1.199 63.389 62.100 0.151 0.000 1.142 151 T CB -0.427 68.623 68.868 0.303 0.000 0.866 151 T HN 0.164 nan 8.240 nan 0.000 0.444 152 L N 1.600 122.910 121.223 0.145 0.000 2.012 152 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 152 L C 2.503 179.292 176.870 -0.135 0.000 1.073 152 L CA 1.834 56.569 54.840 -0.176 0.000 0.748 152 L CB -0.598 41.150 42.059 -0.519 0.000 0.891 152 L HN 0.079 nan 8.230 nan 0.000 0.431 153 R N -0.685 119.751 120.500 -0.106 0.000 2.096 153 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 153 R C 2.367 178.611 176.300 -0.094 0.000 1.139 153 R CA 2.202 58.241 56.100 -0.101 0.000 0.952 153 R CB -0.465 29.776 30.300 -0.097 0.000 0.854 153 R HN 0.473 nan 8.270 nan 0.000 0.436 154 L N 0.063 121.241 121.223 -0.074 0.000 2.017 154 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 154 L C 2.492 179.407 176.870 0.075 0.000 1.073 154 L CA 1.145 55.937 54.840 -0.080 0.000 0.745 154 L CB -0.362 41.635 42.059 -0.103 0.000 0.894 154 L HN 0.095 nan 8.230 nan 0.000 0.432 155 V N -0.134 119.864 119.914 0.140 0.000 2.255 155 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 155 V C 2.474 178.546 176.094 -0.037 0.000 1.051 155 V CA 1.937 64.318 62.300 0.135 0.000 1.018 155 V CB -0.590 31.316 31.823 0.138 0.000 0.641 155 V HN 0.414 nan 8.190 nan 0.000 0.445 156 K N 0.210 120.566 120.400 -0.073 0.000 2.044 156 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 156 K C 2.315 178.911 176.600 -0.006 0.000 1.049 156 K CA 1.668 57.911 56.287 -0.073 0.000 0.927 156 K CB -0.548 31.910 32.500 -0.069 0.000 0.713 156 K HN 0.485 nan 8.250 nan 0.000 0.443 157 A N 0.679 123.463 122.820 -0.060 0.000 1.940 157 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 157 A C 1.914 179.404 177.584 -0.156 0.000 1.176 157 A CA 1.464 53.411 52.037 -0.150 0.000 0.631 157 A CB -0.695 18.096 19.000 -0.349 0.000 0.814 157 A HN 0.222 nan 8.150 nan 0.000 0.446 158 F N -0.304 119.675 119.950 0.049 0.000 2.259 158 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 158 F C 2.647 178.530 175.800 0.138 0.000 1.088 158 F CA 1.489 59.559 58.000 0.117 0.000 1.358 158 F CB -0.451 38.672 39.000 0.205 0.000 1.040 158 F HN 0.275 nan 8.300 nan 0.000 0.505 159 Q N -0.835 119.069 119.800 0.172 0.000 2.046 159 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 159 Q C 2.106 178.202 176.000 0.161 0.000 0.975 159 Q CA 1.509 57.376 55.803 0.107 0.000 0.836 159 Q CB -0.464 28.218 28.738 -0.093 0.000 0.896 159 Q HN 0.298 nan 8.270 nan 0.000 0.428 160 F N 0.754 120.700 119.950 -0.006 0.000 2.024 160 F HA -0.313 4.214 4.527 -0.000 0.000 0.296 160 F C 2.178 177.991 175.800 0.021 0.000 1.137 160 F CA 1.682 59.675 58.000 -0.010 0.000 1.200 160 F CB -0.924 38.046 39.000 -0.049 0.000 0.954 160 F HN -0.051 nan 8.300 nan 0.000 0.497 161 V N 0.011 120.139 119.914 0.357 0.000 3.026 161 V HA -0.204 3.916 4.120 -0.000 0.000 0.265 161 V C 1.870 178.090 176.094 0.211 0.000 1.121 161 V CA 2.078 64.516 62.300 0.230 0.000 1.142 161 V CB -0.638 31.250 31.823 0.108 0.000 0.730 161 V HN 0.509 nan 8.190 nan 0.000 0.503 162 E N -0.705 119.629 120.200 0.224 0.000 2.474 162 E HA 0.403 4.753 4.350 -0.000 0.000 0.195 162 E C 0.394 177.078 176.600 0.140 0.000 1.039 162 E CA 0.478 56.993 56.400 0.190 0.000 0.881 162 E CB 0.543 30.386 29.700 0.239 0.000 0.970 162 E HN 0.693 nan 8.360 nan 0.000 0.486 163 A N 0.000 122.893 122.820 0.122 0.000 2.254 163 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 163 A CA 0.000 52.077 52.037 0.067 0.000 0.836 163 A CB 0.000 19.019 19.000 0.032 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486