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 1fzr_1_C DATA FIRST_RESID 17 DATA SEQUENCE SGLEDKVSKQ LESKGIKFEY EEWKVPYVIP ASNHTYTPDF LLPNGIFVKT DATA SEQUENCE KGLWESDDRK KHLLIREQHP ELDIRIVFSS SRTKLYKGSP TSYGEFCEKH DATA SEQUENCE GIKFADKLIP AEWIKEPKKE VPFDRLKRK 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.616 174.600 0.027 0.000 1.055 17 S CA 0.000 58.219 58.200 0.032 0.000 1.107 17 S CB 0.000 63.215 63.200 0.026 0.000 0.593 18 G N 0.292 109.102 108.800 0.017 0.000 2.422 18 G HA2 -0.068 3.892 3.960 0.000 0.000 0.218 18 G HA3 -0.068 3.892 3.960 0.000 0.000 0.218 18 G C 1.195 176.100 174.900 0.008 0.000 1.146 18 G CA 1.110 46.216 45.100 0.011 0.000 0.769 18 G HN 0.844 nan 8.290 nan 0.000 0.547 19 L N 0.705 121.934 121.223 0.009 0.000 2.017 19 L HA 0.017 4.357 4.340 0.000 0.000 0.208 19 L C 2.562 179.435 176.870 0.006 0.000 1.073 19 L CA 2.647 57.489 54.840 0.004 0.000 0.745 19 L CB -0.722 41.339 42.059 0.003 0.000 0.894 19 L HN 0.423 nan 8.230 nan 0.000 0.432 20 E N -0.863 119.351 120.200 0.024 0.000 2.077 20 E HA -0.247 4.103 4.350 0.000 0.000 0.193 20 E C 1.698 178.315 176.600 0.028 0.000 0.989 20 E CA 1.460 57.888 56.400 0.046 0.000 0.800 20 E CB -0.045 29.716 29.700 0.100 0.000 0.746 20 E HN 0.576 nan 8.360 nan 0.000 0.452 21 D N 0.632 121.044 120.400 0.019 0.000 2.097 21 D HA -0.161 4.479 4.640 0.000 0.000 0.195 21 D C 1.826 178.114 176.300 -0.021 0.000 0.989 21 D CA 1.127 55.123 54.000 -0.006 0.000 0.827 21 D CB -0.136 40.663 40.800 -0.001 0.000 0.966 21 D HN 0.229 nan 8.370 nan 0.000 0.456 22 K N 0.467 120.858 120.400 -0.016 0.000 2.097 22 K HA -0.051 4.269 4.320 0.000 0.000 0.206 22 K C 2.213 178.790 176.600 -0.039 0.000 1.049 22 K CA 0.513 56.786 56.287 -0.022 0.000 0.933 22 K CB 0.016 32.507 32.500 -0.015 0.000 0.717 22 K HN 0.022 nan 8.250 nan 0.000 0.442 23 V N 0.708 120.593 119.914 -0.049 0.000 2.379 23 V HA -0.200 3.920 4.120 0.000 0.000 0.245 23 V C 2.386 178.389 176.094 -0.151 0.000 1.044 23 V CA 1.658 63.907 62.300 -0.085 0.000 1.036 23 V CB -0.176 31.600 31.823 -0.079 0.000 0.664 23 V HN 0.315 nan 8.190 nan 0.000 0.453 24 S N -0.582 115.027 115.700 -0.150 0.000 2.359 24 S HA -0.276 4.194 4.470 0.000 0.000 0.224 24 S C 2.152 176.697 174.600 -0.092 0.000 1.035 24 S CA 2.094 60.167 58.200 -0.212 0.000 1.018 24 S CB -0.261 62.862 63.200 -0.129 0.000 0.876 24 S HN 0.570 nan 8.310 nan 0.000 0.448 25 K N 0.658 121.029 120.400 -0.048 0.000 2.057 25 K HA -0.166 4.154 4.320 0.000 0.000 0.207 25 K C 2.449 179.043 176.600 -0.010 0.000 1.049 25 K CA 1.539 57.818 56.287 -0.012 0.000 0.931 25 K CB -0.305 32.187 32.500 -0.013 0.000 0.714 25 K HN 0.533 nan 8.250 nan 0.000 0.440 26 Q N 0.730 120.509 119.800 -0.035 0.000 2.061 26 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 26 Q C 2.121 178.112 176.000 -0.015 0.000 0.984 26 Q CA 1.634 57.420 55.803 -0.027 0.000 0.846 26 Q CB -0.127 28.585 28.738 -0.043 0.000 0.902 26 Q HN 0.369 nan 8.270 nan 0.000 0.421 27 L N 0.339 121.531 121.223 -0.052 0.000 2.027 27 L HA -0.174 4.166 4.340 0.000 0.000 0.206 27 L C 2.456 179.420 176.870 0.157 0.000 1.074 27 L CA 1.479 56.322 54.840 0.004 0.000 0.745 27 L CB -0.430 41.499 42.059 -0.218 0.000 0.898 27 L HN 0.284 nan 8.230 nan 0.000 0.433 28 E N 0.073 120.393 120.200 0.199 0.000 2.058 28 E HA -0.234 4.116 4.350 0.000 0.000 0.194 28 E C 2.278 178.935 176.600 0.095 0.000 0.997 28 E CA 1.711 58.227 56.400 0.193 0.000 0.801 28 E CB -0.135 29.657 29.700 0.153 0.000 0.746 28 E HN 0.501 nan 8.360 nan 0.000 0.450 29 S N 0.528 116.264 115.700 0.060 0.000 2.442 29 S HA -0.138 4.332 4.470 0.000 0.000 0.236 29 S C 1.786 176.408 174.600 0.037 0.000 1.007 29 S CA 1.152 59.374 58.200 0.036 0.000 0.965 29 S CB 0.024 63.237 63.200 0.021 0.000 0.773 29 S HN -0.041 nan 8.310 nan 0.000 0.504 30 K N 0.590 121.019 120.400 0.048 0.000 2.374 30 K HA 0.376 4.696 4.320 0.000 0.000 0.196 30 K C 1.101 177.733 176.600 0.054 0.000 1.023 30 K CA 0.511 56.824 56.287 0.043 0.000 1.103 30 K CB -0.085 32.440 32.500 0.040 0.000 0.848 30 K HN 0.495 nan 8.250 nan 0.000 0.528 31 G N 1.177 110.019 108.800 0.069 0.000 2.176 31 G HA2 -0.222 3.738 3.960 0.000 0.000 0.252 31 G HA3 -0.222 3.738 3.960 0.000 0.000 0.252 31 G C -0.115 174.834 174.900 0.082 0.000 1.024 31 G CA 0.042 45.179 45.100 0.063 0.000 0.755 31 G HN 0.137 nan 8.290 nan 0.000 0.507 32 I N 0.722 121.375 120.570 0.138 0.000 2.471 32 I HA 0.402 4.572 4.170 0.000 0.000 0.286 32 I C 1.182 177.421 176.117 0.203 0.000 1.079 32 I CA 0.343 61.744 61.300 0.169 0.000 1.398 32 I CB 0.418 38.537 38.000 0.198 0.000 1.403 32 I HN 0.353 nan 8.210 nan 0.000 0.530 33 K N 8.038 128.502 120.400 0.106 0.000 2.155 33 K HA 0.300 4.620 4.320 0.000 0.000 0.240 33 K C -0.433 176.204 176.600 0.062 0.000 1.193 33 K CA -0.293 56.000 56.287 0.010 0.000 1.104 33 K CB -0.975 31.526 32.500 0.001 0.000 1.558 33 K HN 0.484 nan 8.250 nan 0.000 0.313 34 F N -1.112 118.876 119.950 0.063 0.000 2.411 34 F HA 0.677 5.204 4.527 0.000 0.000 0.324 34 F C 0.212 176.084 175.800 0.121 0.000 1.086 34 F CA -1.390 56.664 58.000 0.090 0.000 1.028 34 F CB 1.321 40.376 39.000 0.092 0.000 1.284 34 F HN 0.301 nan 8.300 nan 0.000 0.501 35 E N 0.452 120.860 120.200 0.348 0.000 2.183 35 E HA 0.186 4.536 4.350 0.000 0.000 0.271 35 E C -2.014 174.862 176.600 0.460 0.000 0.919 35 E CA -0.926 55.637 56.400 0.271 0.000 0.781 35 E CB 2.100 31.985 29.700 0.309 0.000 1.140 35 E HN 0.686 nan 8.360 nan 0.000 0.402 36 Y N 2.252 122.689 120.300 0.229 0.000 2.369 36 Y HA 0.100 4.650 4.550 0.000 0.000 0.337 36 Y C -0.025 175.940 175.900 0.107 0.000 0.961 36 Y CA -0.585 57.662 58.100 0.246 0.000 1.186 36 Y CB 0.361 38.990 38.460 0.281 0.000 1.139 36 Y HN 0.692 nan 8.280 nan 0.000 0.494 37 E N 2.932 122.937 120.200 -0.325 0.000 2.403 37 E HA -0.352 3.998 4.350 0.000 0.000 0.241 37 E C 0.727 177.218 176.600 -0.182 0.000 1.201 37 E CA 0.957 57.164 56.400 -0.320 0.000 0.721 37 E CB -0.409 28.954 29.700 -0.562 0.000 1.245 37 E HN 0.771 nan 8.360 nan 0.000 0.392 38 E N -0.655 119.461 120.200 -0.139 0.000 2.318 38 E HA 0.010 4.360 4.350 0.000 0.000 0.193 38 E C -0.253 175.925 176.600 -0.703 0.000 0.998 38 E CA 0.835 56.996 56.400 -0.398 0.000 0.859 38 E CB 0.412 29.856 29.700 -0.426 0.000 0.812 38 E HN 0.336 nan 8.360 nan 0.000 0.492 39 W N 1.144 122.440 121.300 -0.006 0.000 2.702 39 W HA 0.416 5.076 4.660 0.000 0.000 0.331 39 W C -0.650 175.868 176.519 -0.002 0.000 1.049 39 W CA -1.046 56.299 57.345 0.000 0.000 1.230 39 W CB 1.195 30.660 29.460 0.008 0.000 1.408 39 W HN -0.313 nan 8.180 nan 0.000 0.492 40 K N 1.031 121.574 120.400 0.239 0.000 2.259 40 K HA 0.797 5.117 4.320 0.000 0.000 0.252 40 K C -1.119 175.581 176.600 0.168 0.000 0.936 40 K CA -1.073 55.308 56.287 0.155 0.000 0.810 40 K CB 2.123 34.674 32.500 0.086 0.000 1.143 40 K HN 0.230 nan 8.250 nan 0.000 0.427 41 V N 3.022 123.024 119.914 0.146 0.000 2.328 41 V HA 0.246 4.366 4.120 0.000 0.000 0.278 41 V C -2.163 174.049 176.094 0.197 0.000 1.021 41 V CA -1.594 60.791 62.300 0.142 0.000 0.838 41 V CB 0.478 32.362 31.823 0.103 0.000 0.999 41 V HN 0.756 nan 8.190 nan 0.000 0.447 42 P HA 0.575 nan 4.420 nan 0.000 0.284 42 P C -1.203 176.225 177.300 0.212 0.000 1.253 42 P CA -0.238 62.939 63.100 0.129 0.000 0.800 42 P CB 0.498 32.234 31.700 0.060 0.000 0.961 43 Y N -1.266 119.041 120.300 0.010 0.000 2.670 43 Y HA 0.726 5.276 4.550 0.000 0.000 0.334 43 Y C -1.757 174.146 175.900 0.005 0.000 1.185 43 Y CA -1.463 56.641 58.100 0.007 0.000 1.053 43 Y CB 0.700 39.163 38.460 0.006 0.000 1.298 43 Y HN 0.074 nan 8.280 nan 0.000 0.459 44 V N 3.350 123.308 119.914 0.073 0.000 2.495 44 V HA 0.406 4.526 4.120 0.000 0.000 0.298 44 V C -0.237 175.900 176.094 0.072 0.000 1.031 44 V CA -0.818 61.468 62.300 -0.024 0.000 0.871 44 V CB 1.637 33.463 31.823 0.005 0.000 0.988 44 V HN 0.678 nan 8.190 nan 0.000 0.432 45 I N 6.663 127.237 120.570 0.006 0.000 2.312 45 I HA 0.314 4.484 4.170 0.000 0.000 0.291 45 I C -1.782 174.358 176.117 0.038 0.000 1.031 45 I CA -1.527 59.816 61.300 0.070 0.000 1.293 45 I CB 1.411 39.443 38.000 0.053 0.000 1.403 45 I HN 0.495 nan 8.210 nan 0.000 0.484 46 P HA 0.141 nan 4.420 nan 0.000 0.269 46 P C -0.257 177.063 177.300 0.033 0.000 1.217 46 P CA -0.430 62.690 63.100 0.033 0.000 0.783 46 P CB 0.485 32.205 31.700 0.033 0.000 0.898 47 A N 1.698 124.533 122.820 0.026 0.000 2.448 47 A HA 0.480 4.800 4.320 0.000 0.000 0.239 47 A C 0.420 178.033 177.584 0.047 0.000 1.080 47 A CA 0.301 52.359 52.037 0.034 0.000 0.779 47 A CB -0.466 18.548 19.000 0.022 0.000 1.026 47 A HN 0.648 nan 8.150 nan 0.000 0.499 48 S N 0.704 116.456 115.700 0.086 0.000 2.595 48 S HA 0.605 5.075 4.470 0.000 0.000 0.281 48 S C -0.829 173.812 174.600 0.067 0.000 1.117 48 S CA -1.064 57.178 58.200 0.070 0.000 0.873 48 S CB 1.213 64.499 63.200 0.143 0.000 1.108 48 S HN 0.714 nan 8.310 nan 0.000 0.477 49 N N 0.451 119.075 118.700 -0.126 0.000 2.473 49 N HA 0.728 5.468 4.740 0.000 0.000 0.291 49 N C -1.128 174.134 175.510 -0.413 0.000 1.083 49 N CA -0.513 52.470 53.050 -0.112 0.000 0.951 49 N CB 0.823 39.256 38.487 -0.089 0.000 1.164 49 N HN 0.670 nan 8.380 nan 0.000 0.480 50 H N -1.443 117.638 119.070 0.018 0.000 2.960 50 H HA 0.583 5.139 4.556 0.000 0.000 0.323 50 H C -0.857 174.488 175.328 0.029 0.000 1.326 50 H CA -0.844 55.218 56.048 0.023 0.000 1.124 50 H CB 1.593 31.369 29.762 0.024 0.000 1.853 50 H HN 0.544 nan 8.280 nan 0.000 0.536 51 T N -1.630 113.030 114.554 0.177 0.000 2.893 51 T HA 0.499 4.849 4.350 0.000 0.000 0.293 51 T C -1.675 173.117 174.700 0.153 0.000 1.027 51 T CA -0.859 61.308 62.100 0.111 0.000 0.988 51 T CB 1.610 70.509 68.868 0.052 0.000 1.043 51 T HN 0.523 nan 8.240 nan 0.000 0.461 52 Y N 1.334 121.605 120.300 -0.048 0.000 2.364 52 Y HA 0.592 5.142 4.550 0.000 0.000 0.340 52 Y C -0.683 175.161 175.900 -0.093 0.000 0.975 52 Y CA -0.676 57.387 58.100 -0.063 0.000 1.089 52 Y CB 2.096 40.498 38.460 -0.097 0.000 1.192 52 Y HN 0.851 nan 8.280 nan 0.000 0.454 53 T N 8.847 123.131 114.554 -0.450 0.000 2.963 53 T HA 0.338 4.688 4.350 0.000 0.000 0.343 53 T C -2.668 171.703 174.700 -0.548 0.000 1.146 53 T CA -1.306 60.554 62.100 -0.400 0.000 1.016 53 T CB 0.661 69.407 68.868 -0.203 0.000 1.046 53 T HN 0.440 nan 8.240 nan 0.000 0.496 54 P HA 0.098 nan 4.420 nan 0.000 0.266 54 P C 0.652 177.885 177.300 -0.111 0.000 1.195 54 P CA -0.157 62.792 63.100 -0.252 0.000 0.768 54 P CB 0.676 32.404 31.700 0.046 0.000 0.838 55 D N 1.190 121.552 120.400 -0.064 0.000 2.144 55 D HA -0.044 4.596 4.640 0.000 0.000 0.200 55 D C 0.297 176.362 176.300 -0.393 0.000 0.978 55 D CA 1.660 55.541 54.000 -0.198 0.000 0.833 55 D CB 0.010 40.782 40.800 -0.048 0.000 0.961 55 D HN 0.311 nan 8.370 nan 0.000 0.470 56 F N -0.488 119.505 119.950 0.071 0.000 2.588 56 F HA 0.392 4.919 4.527 0.000 0.000 0.310 56 F C -0.495 175.340 175.800 0.059 0.000 1.082 56 F CA -1.192 56.846 58.000 0.062 0.000 0.929 56 F CB 1.871 40.898 39.000 0.046 0.000 1.254 56 F HN -0.344 nan 8.300 nan 0.000 0.455 57 L N 3.896 125.200 121.223 0.135 0.000 2.372 57 L HA 0.640 4.980 4.340 0.000 0.000 0.274 57 L C -1.566 175.251 176.870 -0.088 0.000 0.988 57 L CA -0.700 54.022 54.840 -0.196 0.000 0.833 57 L CB 0.848 42.718 42.059 -0.315 0.000 1.236 57 L HN 0.419 nan 8.230 nan 0.000 0.410 58 L N 7.751 128.905 121.223 -0.114 0.000 2.395 58 L HA 0.492 4.832 4.340 0.000 0.000 0.269 58 L C -1.265 175.570 176.870 -0.060 0.000 1.133 58 L CA -1.741 53.075 54.840 -0.040 0.000 0.812 58 L CB 0.567 42.619 42.059 -0.012 0.000 1.125 58 L HN 0.467 nan 8.230 nan 0.000 0.452 59 P HA -0.154 nan 4.420 nan 0.000 0.217 59 P C 0.583 177.877 177.300 -0.010 0.000 1.148 59 P CA 1.197 64.293 63.100 -0.006 0.000 0.834 59 P CB 0.087 31.790 31.700 0.004 0.000 0.783 60 N N -1.386 117.302 118.700 -0.020 0.000 2.370 60 N HA 0.074 4.814 4.740 0.000 0.000 0.198 60 N C 1.117 176.600 175.510 -0.044 0.000 1.156 60 N CA 0.694 53.733 53.050 -0.019 0.000 0.839 60 N CB -0.937 37.544 38.487 -0.010 0.000 0.989 60 N HN 0.166 nan 8.380 nan 0.000 0.468 61 G N 0.029 108.778 108.800 -0.084 0.000 2.176 61 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 61 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 61 G C -0.186 174.590 174.900 -0.207 0.000 0.979 61 G CA 0.079 45.092 45.100 -0.146 0.000 0.641 61 G HN 0.408 nan 8.290 nan 0.000 0.530 62 I N 0.724 121.189 120.570 -0.175 0.000 2.395 62 I HA 0.476 4.646 4.170 0.000 0.000 0.289 62 I C 0.279 176.294 176.117 -0.170 0.000 1.023 62 I CA -0.642 60.577 61.300 -0.135 0.000 1.350 62 I CB 0.666 38.590 38.000 -0.128 0.000 1.409 62 I HN -0.019 nan 8.210 nan 0.000 0.507 63 F N 5.289 125.228 119.950 -0.018 0.000 2.399 63 F HA 0.500 5.027 4.527 0.000 0.000 0.334 63 F C 0.026 175.863 175.800 0.061 0.000 1.097 63 F CA -0.493 57.527 58.000 0.032 0.000 1.076 63 F CB 1.654 40.664 39.000 0.017 0.000 1.162 63 F HN 0.011 nan 8.300 nan 0.000 0.495 64 V N 3.182 123.294 119.914 0.330 0.000 2.577 64 V HA 0.413 4.533 4.120 0.000 0.000 0.303 64 V C -0.737 175.531 176.094 0.290 0.000 1.042 64 V CA -0.965 61.504 62.300 0.282 0.000 0.872 64 V CB 1.920 33.904 31.823 0.268 0.000 0.998 64 V HN 0.520 nan 8.190 nan 0.000 0.423 65 K N 2.938 123.454 120.400 0.194 0.000 2.221 65 K HA 0.718 5.038 4.320 0.000 0.000 0.258 65 K C -0.098 176.517 176.600 0.026 0.000 0.944 65 K CA -0.236 56.121 56.287 0.117 0.000 0.823 65 K CB 1.724 34.310 32.500 0.143 0.000 1.113 65 K HN 0.887 nan 8.250 nan 0.000 0.431 66 T N 1.163 115.745 114.554 0.047 0.000 2.867 66 T HA 0.637 4.987 4.350 0.000 0.000 0.282 66 T C -0.526 174.133 174.700 -0.068 0.000 1.000 66 T CA -0.816 61.279 62.100 -0.009 0.000 1.042 66 T CB 0.953 69.882 68.868 0.103 0.000 0.973 66 T HN 0.305 nan 8.240 nan 0.000 0.465 67 K N 1.618 121.941 120.400 -0.129 0.000 2.525 67 K HA 0.526 4.846 4.320 0.000 0.000 0.254 67 K C 0.498 177.167 176.600 0.115 0.000 0.934 67 K CA -0.700 55.550 56.287 -0.060 0.000 0.802 67 K CB 2.348 34.675 32.500 -0.289 0.000 1.295 67 K HN 0.860 nan 8.250 nan 0.000 0.433 68 G N 1.433 110.332 108.800 0.164 0.000 2.992 68 G HA2 0.151 4.111 3.960 0.000 0.000 0.195 68 G HA3 0.151 4.111 3.960 0.000 0.000 0.195 68 G C -0.356 174.737 174.900 0.321 0.000 2.032 68 G CA -0.106 45.122 45.100 0.213 0.000 0.831 68 G HN 0.362 nan 8.290 nan 0.000 0.647 69 L N -0.283 121.106 121.223 0.277 0.000 2.456 69 L HA 0.435 4.775 4.340 0.000 0.000 0.272 69 L C -1.073 176.011 176.870 0.357 0.000 1.189 69 L CA -0.510 54.536 54.840 0.344 0.000 0.846 69 L CB 0.925 43.120 42.059 0.227 0.000 1.111 69 L HN 0.396 nan 8.230 nan 0.000 0.475 70 W N 6.158 127.485 121.300 0.045 0.000 2.423 70 W HA 0.372 5.032 4.660 0.000 0.000 0.286 70 W C -0.357 176.044 176.519 -0.198 0.000 1.001 70 W CA -0.822 56.373 57.345 -0.251 0.000 1.643 70 W CB 0.225 29.209 29.460 -0.793 0.000 1.593 70 W HN 0.506 nan 8.180 nan 0.000 0.403 71 E N 0.993 121.177 120.200 -0.027 0.000 2.436 71 E HA -0.108 4.242 4.350 0.000 0.000 0.262 71 E C 1.360 177.766 176.600 -0.324 0.000 1.063 71 E CA 0.406 56.740 56.400 -0.111 0.000 0.944 71 E CB 1.136 30.814 29.700 -0.037 0.000 0.950 71 E HN 0.339 nan 8.360 nan 0.000 0.444 72 S N 1.558 117.112 115.700 -0.243 0.000 2.400 72 S HA -0.217 4.253 4.470 0.000 0.000 0.232 72 S C 1.293 175.730 174.600 -0.271 0.000 1.025 72 S CA 1.925 59.952 58.200 -0.289 0.000 0.993 72 S CB -0.025 63.083 63.200 -0.154 0.000 0.808 72 S HN 0.454 nan 8.310 nan 0.000 0.478 73 D N 0.522 120.809 120.400 -0.188 0.000 2.144 73 D HA -0.048 4.592 4.640 0.000 0.000 0.200 73 D C 1.809 178.006 176.300 -0.172 0.000 0.978 73 D CA 1.096 55.007 54.000 -0.149 0.000 0.833 73 D CB -0.081 40.663 40.800 -0.092 0.000 0.961 73 D HN 0.403 nan 8.370 nan 0.000 0.470 74 D N -0.400 119.878 120.400 -0.204 0.000 2.149 74 D HA -0.051 4.589 4.640 0.000 0.000 0.201 74 D C 2.020 178.148 176.300 -0.286 0.000 0.972 74 D CA 0.556 54.466 54.000 -0.149 0.000 0.835 74 D CB 0.239 41.029 40.800 -0.016 0.000 0.966 74 D HN 0.193 nan 8.370 nan 0.000 0.476 75 R N 0.822 120.903 120.500 -0.698 0.000 2.075 75 R HA -0.066 4.274 4.340 0.000 0.000 0.232 75 R C 2.372 178.514 176.300 -0.263 0.000 1.126 75 R CA 0.842 56.457 56.100 -0.808 0.000 0.963 75 R CB 0.034 29.532 30.300 -1.337 0.000 0.858 75 R HN 0.122 nan 8.270 nan 0.000 0.435 76 K N 1.001 121.261 120.400 -0.234 0.000 2.009 76 K HA -0.157 4.163 4.320 0.000 0.000 0.210 76 K C 2.053 178.591 176.600 -0.104 0.000 1.049 76 K CA 1.501 57.709 56.287 -0.131 0.000 0.929 76 K CB -0.105 32.318 32.500 -0.128 0.000 0.714 76 K HN 0.109 nan 8.250 nan 0.000 0.440 77 K N -0.063 120.264 120.400 -0.120 0.000 2.103 77 K HA -0.219 4.101 4.320 0.000 0.000 0.207 77 K C 2.155 178.655 176.600 -0.167 0.000 1.048 77 K CA 1.616 57.818 56.287 -0.141 0.000 0.930 77 K CB -0.275 32.137 32.500 -0.147 0.000 0.716 77 K HN 0.256 nan 8.250 nan 0.000 0.444 78 H N 0.862 119.836 119.070 -0.161 0.000 2.321 78 H HA -0.029 4.527 4.556 0.000 0.000 0.300 78 H C 1.850 177.133 175.328 -0.075 0.000 1.087 78 H CA 1.557 57.531 56.048 -0.122 0.000 1.319 78 H CB 0.003 29.835 29.762 0.117 0.000 1.379 78 H HN 0.034 nan 8.280 nan 0.000 0.501 79 L N -0.207 121.054 121.223 0.063 0.000 2.131 79 L HA -0.168 4.172 4.340 0.000 0.000 0.210 79 L C 2.308 179.143 176.870 -0.058 0.000 1.092 79 L CA 0.689 55.527 54.840 -0.004 0.000 0.759 79 L CB -0.341 41.673 42.059 -0.075 0.000 0.903 79 L HN 0.356 nan 8.230 nan 0.000 0.435 80 L N -0.322 120.850 121.223 -0.084 0.000 2.027 80 L HA -0.224 4.116 4.340 0.000 0.000 0.206 80 L C 2.509 179.330 176.870 -0.082 0.000 1.074 80 L CA 1.383 56.175 54.840 -0.081 0.000 0.745 80 L CB -0.363 41.644 42.059 -0.086 0.000 0.898 80 L HN 0.210 nan 8.230 nan 0.000 0.433 81 I N -0.495 119.991 120.570 -0.140 0.000 2.264 81 I HA -0.315 3.855 4.170 0.000 0.000 0.248 81 I C 2.771 178.842 176.117 -0.076 0.000 1.111 81 I CA 1.022 62.248 61.300 -0.122 0.000 1.382 81 I CB -0.336 37.452 38.000 -0.353 0.000 1.060 81 I HN 0.257 nan 8.210 nan 0.000 0.418 82 R N 1.397 121.825 120.500 -0.121 0.000 2.088 82 R HA -0.235 4.106 4.340 0.000 0.000 0.232 82 R C 2.416 178.703 176.300 -0.021 0.000 1.136 82 R CA 1.860 57.931 56.100 -0.048 0.000 0.926 82 R CB -0.515 29.785 30.300 0.000 0.000 0.837 82 R HN 0.182 nan 8.270 nan 0.000 0.429 83 E N 0.604 120.785 120.200 -0.031 0.000 2.130 83 E HA -0.261 4.090 4.350 0.000 0.000 0.196 83 E C 1.713 178.278 176.600 -0.059 0.000 0.998 83 E CA 1.925 58.304 56.400 -0.035 0.000 0.806 83 E CB -0.003 29.674 29.700 -0.038 0.000 0.738 83 E HN 0.601 nan 8.360 nan 0.000 0.459 84 Q N -1.448 118.304 119.800 -0.079 0.000 2.398 84 Q HA 0.012 4.352 4.340 0.000 0.000 0.204 84 Q C 0.390 176.176 176.000 -0.357 0.000 0.932 84 Q CA 0.465 56.153 55.803 -0.191 0.000 0.916 84 Q CB 0.446 29.069 28.738 -0.191 0.000 1.024 84 Q HN 0.300 nan 8.270 nan 0.000 0.504 85 H N -1.012 118.018 119.070 -0.067 0.000 2.535 85 H HA 0.182 4.738 4.556 0.000 0.000 0.232 85 H C -2.042 173.254 175.328 -0.053 0.000 1.405 85 H CA -1.634 54.375 56.048 -0.065 0.000 1.224 85 H CB 1.028 30.734 29.762 -0.093 0.000 1.763 85 H HN 0.095 nan 8.280 nan 0.000 0.529 86 P HA -0.178 nan 4.420 nan 0.000 0.222 86 P C 0.970 178.288 177.300 0.029 0.000 1.142 86 P CA 1.251 64.364 63.100 0.021 0.000 0.788 86 P CB 0.362 32.062 31.700 0.001 0.000 0.767 87 E N -1.201 119.024 120.200 0.041 0.000 2.427 87 E HA 0.025 4.375 4.350 0.000 0.000 0.196 87 E C 0.523 177.146 176.600 0.038 0.000 1.028 87 E CA 0.348 56.770 56.400 0.036 0.000 0.864 87 E CB -0.532 29.192 29.700 0.039 0.000 0.813 87 E HN 0.278 nan 8.360 nan 0.000 0.514 88 L N 1.310 122.558 121.223 0.042 0.000 2.325 88 L HA 0.335 4.675 4.340 0.000 0.000 0.279 88 L C -0.081 176.826 176.870 0.061 0.000 1.054 88 L CA -0.837 54.029 54.840 0.043 0.000 0.804 88 L CB 1.057 43.084 42.059 -0.054 0.000 1.200 88 L HN -0.079 nan 8.230 nan 0.000 0.436 89 D N 4.248 124.716 120.400 0.114 0.000 2.467 89 D HA 0.380 5.020 4.640 0.000 0.000 0.220 89 D C -0.659 175.719 176.300 0.130 0.000 1.103 89 D CA -0.180 53.861 54.000 0.068 0.000 0.886 89 D CB 0.533 41.338 40.800 0.007 0.000 1.025 89 D HN 0.268 nan 8.370 nan 0.000 0.514 90 I N 3.759 124.392 120.570 0.105 0.000 2.378 90 I HA 0.423 4.593 4.170 0.000 0.000 0.291 90 I C 0.610 176.812 176.117 0.143 0.000 0.992 90 I CA -0.747 60.652 61.300 0.164 0.000 1.154 90 I CB 1.551 39.635 38.000 0.138 0.000 1.315 90 I HN 0.028 nan 8.210 nan 0.000 0.448 91 R N 5.805 126.359 120.500 0.091 0.000 2.912 91 R HA 0.797 5.137 4.340 0.000 0.000 0.262 91 R C -1.134 175.227 176.300 0.101 0.000 1.057 91 R CA -0.998 55.111 56.100 0.015 0.000 0.981 91 R CB 2.672 32.738 30.300 -0.391 0.000 1.201 91 R HN 0.473 nan 8.270 nan 0.000 0.484 92 I N 0.758 121.383 120.570 0.091 0.000 2.545 92 I HA 0.350 4.520 4.170 0.000 0.000 0.292 92 I C -0.821 175.234 176.117 -0.104 0.000 1.040 92 I CA -1.119 60.076 61.300 -0.175 0.000 1.068 92 I CB 2.406 39.956 38.000 -0.749 0.000 1.251 92 I HN 0.145 nan 8.210 nan 0.000 0.424 93 V N 6.226 126.025 119.914 -0.192 0.000 2.334 93 V HA 0.403 4.523 4.120 0.000 0.000 0.281 93 V C -0.378 175.584 176.094 -0.220 0.000 1.016 93 V CA -0.363 61.877 62.300 -0.101 0.000 0.832 93 V CB 0.896 32.690 31.823 -0.048 0.000 0.999 93 V HN 0.385 nan 8.190 nan 0.000 0.439 94 F N 1.950 121.926 119.950 0.044 0.000 2.408 94 F HA 0.354 4.882 4.527 0.000 0.000 0.325 94 F C 1.779 177.609 175.800 0.050 0.000 1.082 94 F CA -0.137 57.882 58.000 0.031 0.000 1.032 94 F CB 1.488 40.530 39.000 0.070 0.000 1.259 94 F HN 0.406 nan 8.300 nan 0.000 0.503 95 S N -0.291 115.578 115.700 0.282 0.000 2.368 95 S HA -0.079 4.391 4.470 0.000 0.000 0.224 95 S C 0.454 175.150 174.600 0.160 0.000 1.029 95 S CA 1.109 59.409 58.200 0.168 0.000 0.988 95 S CB -0.072 63.215 63.200 0.145 0.000 0.838 95 S HN 0.507 nan 8.310 nan 0.000 0.462 96 S N 0.077 115.897 115.700 0.200 0.000 2.626 96 S HA 0.311 4.781 4.470 0.000 0.000 0.275 96 S C 0.309 174.911 174.600 0.004 0.000 1.175 96 S CA -0.449 57.809 58.200 0.097 0.000 0.982 96 S CB 1.381 64.589 63.200 0.013 0.000 1.093 96 S HN 0.194 nan 8.310 nan 0.000 0.472 97 S N 4.369 120.043 115.700 -0.044 0.000 2.593 97 S HA 0.165 4.635 4.470 0.000 0.000 0.217 97 S C 1.417 175.851 174.600 -0.277 0.000 0.966 97 S CA -0.341 57.656 58.200 -0.339 0.000 0.914 97 S CB -0.161 62.955 63.200 -0.140 0.000 0.776 97 S HN 0.711 nan 8.310 nan 0.000 0.523 98 R N 1.345 121.731 120.500 -0.190 0.000 2.193 98 R HA 0.078 4.418 4.340 0.000 0.000 0.213 98 R C 0.151 176.272 176.300 -0.298 0.000 1.055 98 R CA 0.514 56.506 56.100 -0.180 0.000 0.995 98 R CB -0.575 29.665 30.300 -0.101 0.000 0.893 98 R HN 0.358 nan 8.270 nan 0.000 0.459 99 T N 2.570 116.848 114.554 -0.461 0.000 2.933 99 T HA -0.028 4.322 4.350 0.000 0.000 0.306 99 T C 0.437 174.709 174.700 -0.713 0.000 1.045 99 T CA 0.464 62.190 62.100 -0.623 0.000 1.143 99 T CB 0.582 68.904 68.868 -0.910 0.000 1.003 99 T HN -0.088 nan 8.240 nan 0.000 0.540 100 K N 2.926 123.060 120.400 -0.443 0.000 2.237 100 K HA 0.235 4.555 4.320 0.000 0.000 0.270 100 K C 1.606 178.027 176.600 -0.299 0.000 1.015 100 K CA -0.458 55.627 56.287 -0.336 0.000 0.949 100 K CB 0.667 33.015 32.500 -0.253 0.000 0.976 100 K HN 0.500 nan 8.250 nan 0.000 0.472 101 L N 1.221 122.314 121.223 -0.216 0.000 2.129 101 L HA -0.200 4.140 4.340 0.000 0.000 0.212 101 L C 0.379 177.265 176.870 0.026 0.000 1.087 101 L CA 1.400 56.215 54.840 -0.043 0.000 0.757 101 L CB -0.554 41.414 42.059 -0.153 0.000 0.896 101 L HN 0.658 nan 8.230 nan 0.000 0.434 102 Y N -6.546 113.756 120.300 0.004 0.000 2.620 102 Y HA 0.465 5.015 4.550 0.000 0.000 0.331 102 Y C 0.601 176.492 175.900 -0.015 0.000 1.173 102 Y CA -1.295 56.804 58.100 -0.001 0.000 1.076 102 Y CB 0.609 39.065 38.460 -0.007 0.000 1.336 102 Y HN -0.234 nan 8.280 nan 0.000 0.459 103 K N 1.383 121.922 120.400 0.232 0.000 2.184 103 K HA -0.264 4.056 4.320 0.000 0.000 0.216 103 K C 1.512 178.175 176.600 0.104 0.000 0.756 103 K CA 2.835 59.208 56.287 0.143 0.000 0.992 103 K CB -2.059 30.526 32.500 0.141 0.000 0.669 103 K HN 1.846 nan 8.250 nan 0.000 0.758 104 G N 0.409 109.329 108.800 0.200 0.000 3.379 104 G HA2 0.373 4.333 3.960 0.000 0.000 0.253 104 G HA3 0.373 4.333 3.960 0.000 0.000 0.253 104 G C 0.412 175.341 174.900 0.048 0.000 1.262 104 G CA 0.858 46.028 45.100 0.118 0.000 0.959 104 G HN 0.760 nan 8.290 nan 0.000 0.524 105 S N 0.604 116.179 115.700 -0.208 0.000 2.562 105 S HA 0.471 4.941 4.470 0.000 0.000 0.275 105 S C -0.789 173.660 174.600 -0.251 0.000 1.281 105 S CA -1.352 56.561 58.200 -0.478 0.000 1.045 105 S CB 1.918 64.377 63.200 -1.235 0.000 0.962 105 S HN 0.126 nan 8.310 nan 0.000 0.503 106 P HA 0.101 nan 4.420 nan 0.000 0.238 106 P C 0.421 177.658 177.300 -0.105 0.000 1.183 106 P CA 0.273 63.311 63.100 -0.104 0.000 0.813 106 P CB -0.037 31.630 31.700 -0.056 0.000 0.944 107 T N 0.694 115.170 114.554 -0.129 0.000 2.845 107 T HA 0.398 4.748 4.350 0.000 0.000 0.288 107 T C 0.324 174.966 174.700 -0.097 0.000 0.980 107 T CA -0.278 61.776 62.100 -0.076 0.000 1.071 107 T CB 0.383 69.241 68.868 -0.017 0.000 0.941 107 T HN 0.084 nan 8.240 nan 0.000 0.487 108 S N 4.340 120.002 115.700 -0.063 0.000 2.722 108 S HA 0.391 4.861 4.470 0.000 0.000 0.292 108 S C 1.113 175.732 174.600 0.031 0.000 1.135 108 S CA -0.893 57.240 58.200 -0.112 0.000 1.003 108 S CB 0.532 63.640 63.200 -0.154 0.000 1.067 108 S HN 0.798 nan 8.310 nan 0.000 0.546 109 Y N 0.534 120.729 120.300 -0.175 0.000 2.114 109 Y HA -0.154 4.396 4.550 0.000 0.000 0.282 109 Y C 2.818 178.531 175.900 -0.312 0.000 1.165 109 Y CA 0.701 58.682 58.100 -0.197 0.000 1.148 109 Y CB -0.863 37.195 38.460 -0.669 0.000 0.972 109 Y HN 0.897 nan 8.280 nan 0.000 0.504 110 G N 0.060 108.645 108.800 -0.358 0.000 2.440 110 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 110 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 110 G C 1.275 176.041 174.900 -0.223 0.000 1.154 110 G CA 1.165 45.868 45.100 -0.662 0.000 0.767 110 G HN 0.438 nan 8.290 nan 0.000 0.552 111 E N -0.426 119.761 120.200 -0.021 0.000 2.077 111 E HA -0.105 4.245 4.350 0.000 0.000 0.193 111 E C 2.079 178.719 176.600 0.066 0.000 0.989 111 E CA 0.739 57.165 56.400 0.043 0.000 0.800 111 E CB -0.248 29.472 29.700 0.033 0.000 0.746 111 E HN 0.478 nan 8.360 nan 0.000 0.452 112 F N 1.335 121.290 119.950 0.010 0.000 2.095 112 F HA -0.276 4.251 4.527 0.000 0.000 0.298 112 F C 2.238 178.137 175.800 0.164 0.000 1.104 112 F CA 1.399 59.460 58.000 0.103 0.000 1.232 112 F CB -0.363 38.755 39.000 0.197 0.000 0.987 112 F HN 0.019 nan 8.300 nan 0.000 0.475 113 C N 0.410 119.878 119.300 0.279 0.000 2.425 113 C HA -0.162 4.298 4.460 0.000 0.000 0.277 113 C C 2.660 177.746 174.990 0.160 0.000 1.280 113 C CA 1.367 60.515 59.018 0.217 0.000 1.744 113 C CB -1.232 26.510 27.740 0.003 0.000 1.989 113 C HN 0.560 nan 8.230 nan 0.000 0.491 114 E N 0.708 120.992 120.200 0.140 0.000 2.051 114 E HA -0.239 4.111 4.350 0.000 0.000 0.192 114 E C 2.241 178.835 176.600 -0.011 0.000 0.991 114 E CA 1.253 57.742 56.400 0.148 0.000 0.799 114 E CB -0.160 29.633 29.700 0.155 0.000 0.748 114 E HN 0.568 nan 8.360 nan 0.000 0.449 115 K N 0.099 120.401 120.400 -0.163 0.000 2.074 115 K HA -0.191 4.129 4.320 0.000 0.000 0.209 115 K C 1.364 177.697 176.600 -0.446 0.000 1.048 115 K CA 1.491 57.564 56.287 -0.358 0.000 0.926 115 K CB -0.017 32.140 32.500 -0.573 0.000 0.713 115 K HN 0.277 nan 8.250 nan 0.000 0.444 116 H N -1.274 117.674 119.070 -0.203 0.000 2.529 116 H HA 0.156 4.712 4.556 0.000 0.000 0.277 116 H C 0.831 176.145 175.328 -0.022 0.000 1.004 116 H CA 0.689 56.645 56.048 -0.154 0.000 1.167 116 H CB 0.776 30.372 29.762 -0.277 0.000 1.445 116 H HN 0.555 nan 8.280 nan 0.000 0.554 117 G N 1.692 110.546 108.800 0.089 0.000 2.198 117 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 117 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 117 G C 0.171 175.171 174.900 0.168 0.000 1.025 117 G CA 0.064 45.234 45.100 0.116 0.000 0.769 117 G HN 0.369 nan 8.290 nan 0.000 0.507 118 I N 0.522 121.231 120.570 0.232 0.000 2.371 118 I HA 0.244 4.414 4.170 0.000 0.000 0.290 118 I C 0.844 177.171 176.117 0.351 0.000 1.028 118 I CA -0.379 61.082 61.300 0.269 0.000 1.345 118 I CB 0.972 39.140 38.000 0.281 0.000 1.407 118 I HN -0.024 nan 8.210 nan 0.000 0.501 119 K N 7.194 127.737 120.400 0.237 0.000 2.276 119 K HA 0.506 4.826 4.320 0.000 0.000 0.283 119 K C -0.789 176.056 176.600 0.409 0.000 1.044 119 K CA -0.106 56.313 56.287 0.221 0.000 0.944 119 K CB 0.837 33.295 32.500 -0.071 0.000 1.012 119 K HN 0.468 nan 8.250 nan 0.000 0.472 120 F N -0.534 119.651 119.950 0.393 0.000 2.711 120 F HA 0.814 5.341 4.527 0.000 0.000 0.313 120 F C -1.322 174.730 175.800 0.420 0.000 1.141 120 F CA -1.136 57.144 58.000 0.467 0.000 0.941 120 F CB 1.176 40.432 39.000 0.426 0.000 1.349 120 F HN 0.503 nan 8.300 nan 0.000 0.464 121 A N 0.699 123.691 122.820 0.287 0.000 2.557 121 A HA 0.712 5.032 4.320 0.000 0.000 0.292 121 A C -2.230 175.461 177.584 0.179 0.000 1.139 121 A CA -0.756 51.262 52.037 -0.031 0.000 0.665 121 A CB 1.443 20.145 19.000 -0.496 0.000 1.285 121 A HN 0.742 nan 8.150 nan 0.000 0.433 122 D N -0.020 120.418 120.400 0.062 0.000 2.340 122 D HA 0.620 5.260 4.640 0.000 0.000 0.240 122 D C 0.314 176.613 176.300 -0.002 0.000 1.001 122 D CA -0.077 53.988 54.000 0.107 0.000 0.888 122 D CB 1.628 42.498 40.800 0.117 0.000 1.310 122 D HN 0.627 nan 8.370 nan 0.000 0.474 123 K N -0.873 119.542 120.400 0.025 0.000 7.952 123 K HA -0.214 4.106 4.320 0.000 0.000 0.482 123 K C -0.224 176.338 176.600 -0.064 0.000 0.374 123 K CA 1.339 57.619 56.287 -0.012 0.000 1.938 123 K CB -0.654 31.835 32.500 -0.019 0.000 0.742 123 K HN 0.273 nan 8.250 nan 0.000 0.896 124 L N 0.081 121.232 121.223 -0.121 0.000 2.359 124 L HA 0.507 4.847 4.340 0.000 0.000 0.256 124 L C -0.020 176.682 176.870 -0.279 0.000 1.026 124 L CA -0.663 54.073 54.840 -0.174 0.000 0.828 124 L CB 1.306 43.273 42.059 -0.153 0.000 1.406 124 L HN 0.122 nan 8.230 nan 0.000 0.413 125 I N 2.955 123.350 120.570 -0.293 0.000 2.452 125 I HA 0.129 4.299 4.170 0.000 0.000 0.287 125 I C -1.784 174.069 176.117 -0.440 0.000 1.079 125 I CA -1.290 59.780 61.300 -0.383 0.000 1.387 125 I CB 0.724 38.617 38.000 -0.178 0.000 1.404 125 I HN 0.291 nan 8.210 nan 0.000 0.522 126 P HA 0.005 nan 4.420 nan 0.000 0.267 126 P C 0.387 177.510 177.300 -0.295 0.000 1.200 126 P CA -0.033 62.718 63.100 -0.582 0.000 0.772 126 P CB 0.888 32.040 31.700 -0.913 0.000 0.855 127 A N 3.171 125.888 122.820 -0.173 0.000 1.908 127 A HA -0.231 4.089 4.320 0.000 0.000 0.218 127 A C 1.778 179.358 177.584 -0.008 0.000 1.181 127 A CA 1.733 53.726 52.037 -0.073 0.000 0.627 127 A CB -1.047 17.916 19.000 -0.061 0.000 0.818 127 A HN 0.610 nan 8.150 nan 0.000 0.445 128 E N -0.773 119.423 120.200 -0.006 0.000 2.160 128 E HA -0.232 4.118 4.350 0.000 0.000 0.195 128 E C 1.560 178.292 176.600 0.221 0.000 0.991 128 E CA 1.403 57.854 56.400 0.085 0.000 0.810 128 E CB -0.353 29.400 29.700 0.088 0.000 0.742 128 E HN 0.832 nan 8.360 nan 0.000 0.466 129 W N 0.684 121.961 121.300 -0.038 0.000 2.355 129 W HA 0.017 4.677 4.660 0.000 0.000 0.309 129 W C 2.043 178.543 176.519 -0.032 0.000 1.206 129 W CA 0.405 57.730 57.345 -0.035 0.000 1.284 129 W CB -0.893 28.541 29.460 -0.042 0.000 1.145 129 W HN 0.049 nan 8.180 nan 0.000 0.502 130 I N 0.700 121.396 120.570 0.210 0.000 2.567 130 I HA -0.239 3.931 4.170 0.000 0.000 0.257 130 I C 2.431 178.587 176.117 0.065 0.000 1.184 130 I CA 1.707 63.068 61.300 0.102 0.000 1.451 130 I CB -0.940 37.092 38.000 0.053 0.000 1.089 130 I HN 0.022 nan 8.210 nan 0.000 0.441 131 K N 0.984 121.425 120.400 0.069 0.000 2.426 131 K HA 0.084 4.404 4.320 0.000 0.000 0.193 131 K C 0.741 177.365 176.600 0.040 0.000 1.028 131 K CA 0.242 56.555 56.287 0.044 0.000 1.047 131 K CB -0.603 31.919 32.500 0.036 0.000 0.821 131 K HN 0.385 nan 8.250 nan 0.000 0.513 132 E N 1.207 121.437 120.200 0.051 0.000 2.436 132 E HA 0.073 4.423 4.350 0.000 0.000 0.262 132 E C -2.289 174.318 176.600 0.013 0.000 1.063 132 E CA -1.861 54.556 56.400 0.028 0.000 0.944 132 E CB 0.279 29.987 29.700 0.013 0.000 0.950 132 E HN 0.192 nan 8.360 nan 0.000 0.444 133 P HA -0.059 nan 4.420 nan 0.000 0.263 133 P C -0.517 176.783 177.300 -0.000 0.000 1.195 133 P CA 0.323 63.426 63.100 0.004 0.000 0.762 133 P CB 0.359 32.061 31.700 0.003 0.000 0.799 134 K N 4.227 124.628 120.400 0.003 0.000 2.485 134 K HA 0.034 4.354 4.320 0.000 0.000 0.277 134 K C 0.183 176.785 176.600 0.003 0.000 0.990 134 K CA 0.128 56.416 56.287 0.002 0.000 0.994 134 K CB 0.312 32.817 32.500 0.008 0.000 0.906 134 K HN 0.452 nan 8.250 nan 0.000 0.488 135 K N 0.590 120.990 120.400 -0.000 0.000 2.395 135 K HA 0.379 4.699 4.320 0.000 0.000 0.247 135 K C -0.775 175.836 176.600 0.018 0.000 0.973 135 K CA -0.941 55.349 56.287 0.005 0.000 0.828 135 K CB 1.398 33.894 32.500 -0.006 0.000 1.272 135 K HN 0.502 nan 8.250 nan 0.000 0.439 136 E N 1.262 121.479 120.200 0.029 0.000 2.259 136 E HA 0.339 4.689 4.350 0.000 0.000 0.281 136 E C -0.675 175.941 176.600 0.025 0.000 1.037 136 E CA -0.861 55.571 56.400 0.053 0.000 0.854 136 E CB 1.027 30.761 29.700 0.057 0.000 1.051 136 E HN 0.410 nan 8.360 nan 0.000 0.409 137 V N 5.804 125.727 119.914 0.016 0.000 2.350 137 V HA 0.354 4.474 4.120 0.000 0.000 0.276 137 V C -1.909 174.067 176.094 -0.197 0.000 1.028 137 V CA -1.527 60.650 62.300 -0.204 0.000 0.860 137 V CB 1.695 33.129 31.823 -0.648 0.000 0.990 137 V HN 0.782 nan 8.190 nan 0.000 0.453 138 P HA 0.136 nan 4.420 nan 0.000 0.249 138 P C 0.565 177.855 177.300 -0.018 0.000 1.737 138 P CA -0.098 63.001 63.100 -0.001 0.000 1.128 138 P CB -0.065 31.647 31.700 0.020 0.000 1.942 139 F N 1.745 121.739 119.950 0.074 0.000 2.373 139 F HA -0.185 4.342 4.527 0.000 0.000 0.300 139 F C 2.154 177.985 175.800 0.051 0.000 1.080 139 F CA 1.366 59.409 58.000 0.071 0.000 1.417 139 F CB -0.664 38.372 39.000 0.061 0.000 1.070 139 F HN 0.241 nan 8.300 nan 0.000 0.546 140 D N 0.587 121.107 120.400 0.201 0.000 2.178 140 D HA -0.181 4.459 4.640 0.000 0.000 0.202 140 D C 1.667 178.024 176.300 0.094 0.000 0.974 140 D CA 0.914 54.991 54.000 0.128 0.000 0.841 140 D CB -0.620 40.239 40.800 0.099 0.000 0.953 140 D HN 0.308 nan 8.370 nan 0.000 0.478 141 R N -0.510 120.039 120.500 0.082 0.000 2.313 141 R HA 0.166 4.506 4.340 0.000 0.000 0.199 141 R C -0.163 176.169 176.300 0.053 0.000 0.958 141 R CA -0.125 56.022 56.100 0.079 0.000 1.047 141 R CB 0.231 30.591 30.300 0.100 0.000 0.955 141 R HN 0.125 nan 8.270 nan 0.000 0.481 142 L N -0.000 121.249 121.223 0.044 0.000 2.323 142 L HA 0.480 4.820 4.340 0.000 0.000 0.265 142 L C 0.255 177.159 176.870 0.057 0.000 1.012 142 L CA -0.837 54.012 54.840 0.015 0.000 0.820 142 L CB 1.254 43.314 42.059 0.002 0.000 1.334 142 L HN -0.152 nan 8.230 nan 0.000 0.427 143 K N 0.889 121.310 120.400 0.035 0.000 2.208 143 K HA 0.799 5.119 4.320 0.000 0.000 0.247 143 K C -0.372 176.259 176.600 0.052 0.000 0.953 143 K CA -0.697 55.615 56.287 0.042 0.000 0.837 143 K CB 1.522 34.036 32.500 0.023 0.000 1.131 143 K HN 0.645 nan 8.250 nan 0.000 0.431 144 R N -0.122 120.409 120.500 0.051 0.000 2.608 144 R HA 0.690 5.030 4.340 0.000 0.000 0.255 144 R C 0.552 176.867 176.300 0.026 0.000 1.086 144 R CA 0.189 56.319 56.100 0.050 0.000 1.125 144 R CB 1.117 31.446 30.300 0.048 0.000 1.193 144 R HN 0.812 nan 8.270 nan 0.000 0.553 145 K N 0.000 120.411 120.400 0.019 0.000 2.780 145 K HA 0.000 4.320 4.320 0.000 0.000 0.191 145 K CA 0.000 56.290 56.287 0.005 0.000 0.838 145 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543