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 3lq7_1_A DATA FIRST_RESID 15 DATA SEQUENCE PNPTITVFER SPDGGRGLAR DMPVRWALEE VGQPYHVRRL SFXXXXXXXX DATA SEQUENCE XXXQPFGQIP SYEQGDLILF ESGAIVMHIA QHHSGLLPED QLRRARTVAW DATA SEQUENCE MFAALNTIEP SILNFTTVWL FERNEPWHEA RLARTKEQLL KRLDELSAWL DATA SEQUENCE GDREWLEGSF SAADILMICV LRRLESSGIL KDYGNLLAYV ERGKARPAFK DATA SEQUENCE RAFDAQLAVF TAA 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.359 177.300 0.098 0.000 1.155 15 P CA 0.000 63.143 63.100 0.072 0.000 0.800 15 P CB 0.000 31.730 31.700 0.050 0.000 0.726 16 N N 0.424 119.196 118.700 0.121 0.000 2.399 16 N HA 0.564 5.291 4.740 -0.021 0.000 0.295 16 N C -2.575 173.020 175.510 0.142 0.000 1.048 16 N CA -1.348 51.798 53.050 0.160 0.000 0.886 16 N CB 0.874 39.495 38.487 0.224 0.000 1.185 16 N HN 0.129 nan 8.380 nan 0.000 0.487 17 P HA 0.144 nan 4.420 nan 0.000 0.269 17 P C -0.790 176.516 177.300 0.010 0.000 1.209 17 P CA 0.045 63.083 63.100 -0.103 0.000 0.776 17 P CB 0.537 32.172 31.700 -0.107 0.000 0.876 18 T N 3.391 117.876 114.554 -0.114 0.000 2.815 18 T HA 0.574 4.912 4.350 -0.021 0.000 0.289 18 T C 0.236 174.914 174.700 -0.038 0.000 1.000 18 T CA -0.430 61.680 62.100 0.016 0.000 0.958 18 T CB -0.011 68.862 68.868 0.007 0.000 0.944 18 T HN 0.272 nan 8.240 nan 0.000 0.442 19 I N 0.837 121.451 120.570 0.073 0.000 2.707 19 I HA 0.848 5.005 4.170 -0.021 0.000 0.309 19 I C 0.095 176.253 176.117 0.069 0.000 1.001 19 I CA -0.856 60.488 61.300 0.073 0.000 1.129 19 I CB 1.970 40.028 38.000 0.096 0.000 1.308 19 I HN 0.528 nan 8.210 nan 0.000 0.466 20 T N 2.888 117.462 114.554 0.034 0.000 2.792 20 T HA 0.690 5.027 4.350 -0.021 0.000 0.280 20 T C -0.225 174.442 174.700 -0.055 0.000 0.990 20 T CA -0.631 61.468 62.100 -0.002 0.000 0.960 20 T CB 1.240 70.096 68.868 -0.020 0.000 0.939 20 T HN 0.835 nan 8.240 nan 0.000 0.439 21 V N 0.828 120.720 119.914 -0.036 0.000 3.019 21 V HA 0.765 4.872 4.120 -0.021 0.000 0.317 21 V C -0.409 175.660 176.094 -0.042 0.000 1.094 21 V CA -1.626 60.639 62.300 -0.059 0.000 1.000 21 V CB 1.201 33.044 31.823 0.034 0.000 1.060 21 V HN 0.857 nan 8.190 nan 0.000 0.443 22 F N 1.494 121.495 119.950 0.085 0.000 2.429 22 F HA 0.291 4.805 4.527 -0.021 0.000 0.348 22 F C 1.836 177.685 175.800 0.082 0.000 1.109 22 F CA 0.244 58.299 58.000 0.091 0.000 1.232 22 F CB 1.408 40.462 39.000 0.090 0.000 1.157 22 F HN 0.882 nan 8.300 nan 0.000 0.564 23 E N 1.536 121.924 120.200 0.314 0.000 2.208 23 E HA -0.077 4.261 4.350 -0.021 0.000 0.193 23 E C 0.093 176.800 176.600 0.178 0.000 0.988 23 E CA 0.840 57.353 56.400 0.188 0.000 0.828 23 E CB 0.187 29.967 29.700 0.134 0.000 0.763 23 E HN 0.517 nan 8.360 nan 0.000 0.478 24 R N 1.509 122.121 120.500 0.187 0.000 2.422 24 R HA 0.224 4.552 4.340 -0.021 0.000 0.307 24 R C -1.165 175.228 176.300 0.155 0.000 1.004 24 R CA -0.240 55.967 56.100 0.177 0.000 0.882 24 R CB 1.966 32.333 30.300 0.112 0.000 1.164 24 R HN 0.162 nan 8.270 nan 0.000 0.489 25 S N 2.404 118.210 115.700 0.177 0.000 2.545 25 S HA 0.251 4.709 4.470 -0.021 0.000 0.275 25 S C -1.324 173.289 174.600 0.021 0.000 1.299 25 S CA -1.021 57.235 58.200 0.093 0.000 1.048 25 S CB 1.143 64.352 63.200 0.016 0.000 0.938 25 S HN 0.421 nan 8.310 nan 0.000 0.496 26 P HA -0.077 nan 4.420 nan 0.000 0.223 26 P C 0.556 177.864 177.300 0.013 0.000 1.151 26 P CA 1.199 64.313 63.100 0.023 0.000 0.787 26 P CB -0.237 31.483 31.700 0.034 0.000 0.788 27 D N -0.565 119.821 120.400 -0.022 0.000 2.269 27 D HA 0.052 4.680 4.640 -0.021 0.000 0.208 27 D C 1.246 177.430 176.300 -0.193 0.000 0.963 27 D CA 0.846 54.813 54.000 -0.056 0.000 0.864 27 D CB -1.084 39.691 40.800 -0.042 0.000 0.936 27 D HN 0.194 nan 8.370 nan 0.000 0.505 28 G N -0.463 108.112 108.800 -0.376 0.000 2.326 28 G HA2 0.097 4.044 3.960 -0.021 0.000 0.286 28 G HA3 0.097 4.044 3.960 -0.021 0.000 0.286 28 G C 0.931 175.009 174.900 -1.370 0.000 1.096 28 G CA 0.128 44.689 45.100 -0.899 0.000 1.003 28 G HN 1.255 nan 8.290 nan 0.000 0.503 29 G N -0.978 107.151 108.800 -1.119 0.000 2.176 29 G HA2 -0.281 3.666 3.960 -0.021 0.000 0.252 29 G HA3 -0.281 3.666 3.960 -0.021 0.000 0.252 29 G C 0.921 175.591 174.900 -0.384 0.000 1.024 29 G CA 1.017 45.720 45.100 -0.662 0.000 0.755 29 G HN 1.067 nan 8.290 nan 0.000 0.507 30 R N -0.097 120.237 120.500 -0.276 0.000 2.362 30 R HA 0.378 4.705 4.340 -0.021 0.000 0.227 30 R C 1.726 178.016 176.300 -0.017 0.000 0.905 30 R CA 0.361 56.430 56.100 -0.052 0.000 1.067 30 R CB 0.458 30.773 30.300 0.024 0.000 1.078 30 R HN 1.317 nan 8.270 nan 0.000 0.516 31 G N 1.827 110.502 108.800 -0.208 0.000 2.298 31 G HA2 -0.235 3.713 3.960 -0.021 0.000 0.287 31 G HA3 -0.235 3.713 3.960 -0.021 0.000 0.287 31 G C 0.325 175.242 174.900 0.030 0.000 1.075 31 G CA -0.037 44.970 45.100 -0.155 0.000 0.960 31 G HN 0.299 nan 8.290 nan 0.000 0.502 32 L N -1.019 120.223 121.223 0.032 0.000 2.701 32 L HA 0.445 4.772 4.340 -0.021 0.000 0.238 32 L C 1.936 178.854 176.870 0.080 0.000 1.106 32 L CA 0.447 55.337 54.840 0.083 0.000 0.898 32 L CB -0.027 42.084 42.059 0.086 0.000 1.188 32 L HN 0.536 nan 8.230 nan 0.000 0.508 33 A N 0.313 123.170 122.820 0.060 0.000 2.366 33 A HA 0.185 4.492 4.320 -0.021 0.000 0.250 33 A C 1.078 178.703 177.584 0.067 0.000 1.099 33 A CA -0.110 51.973 52.037 0.077 0.000 0.794 33 A CB 0.218 19.274 19.000 0.093 0.000 1.056 33 A HN 0.248 nan 8.150 nan 0.000 0.499 34 R N -0.096 120.442 120.500 0.063 0.000 2.339 34 R HA -0.054 4.273 4.340 -0.021 0.000 0.199 34 R C 0.488 176.806 176.300 0.029 0.000 1.018 34 R CA 0.969 57.096 56.100 0.046 0.000 1.036 34 R CB -0.011 30.311 30.300 0.037 0.000 0.899 34 R HN 0.894 nan 8.270 nan 0.000 0.473 35 D N -0.152 120.262 120.400 0.025 0.000 2.333 35 D HA -0.131 4.497 4.640 -0.021 0.000 0.208 35 D C 1.721 178.033 176.300 0.021 0.000 0.984 35 D CA 0.219 54.226 54.000 0.012 0.000 0.873 35 D CB 0.101 40.903 40.800 0.003 0.000 0.935 35 D HN 0.038 nan 8.370 nan 0.000 0.521 36 M N 1.848 121.470 119.600 0.038 0.000 2.080 36 M HA -0.023 4.444 4.480 -0.021 0.000 0.260 36 M C -1.170 175.221 176.300 0.150 0.000 1.068 36 M CA 1.451 56.785 55.300 0.057 0.000 1.109 36 M CB -1.115 31.520 32.600 0.058 0.000 1.342 36 M HN -0.086 nan 8.290 nan 0.000 0.405 37 P HA -0.089 nan 4.420 nan 0.000 0.217 37 P C 1.771 179.108 177.300 0.062 0.000 1.150 37 P CA 1.171 64.360 63.100 0.147 0.000 0.832 37 P CB -0.155 31.576 31.700 0.051 0.000 0.787 38 V N 0.138 120.058 119.914 0.010 0.000 2.237 38 V HA -0.246 3.861 4.120 -0.021 0.000 0.245 38 V C 2.542 178.583 176.094 -0.089 0.000 1.046 38 V CA 1.832 64.101 62.300 -0.051 0.000 1.007 38 V CB -1.017 30.780 31.823 -0.043 0.000 0.638 38 V HN 0.030 nan 8.190 nan 0.000 0.445 39 R N -1.251 119.201 120.500 -0.080 0.000 2.094 39 R HA -0.256 4.072 4.340 -0.021 0.000 0.239 39 R C 2.183 178.510 176.300 0.045 0.000 1.137 39 R CA 2.278 58.306 56.100 -0.120 0.000 0.943 39 R CB -0.534 29.763 30.300 -0.005 0.000 0.850 39 R HN 0.648 nan 8.270 nan 0.000 0.433 40 W N 1.235 122.489 121.300 -0.077 0.000 2.335 40 W HA -0.171 4.475 4.660 -0.023 0.000 0.311 40 W C 2.144 178.666 176.519 0.004 0.000 1.213 40 W CA 1.564 58.903 57.345 -0.009 0.000 1.274 40 W CB -0.815 28.680 29.460 0.057 0.000 1.148 40 W HN 0.146 nan 8.180 nan 0.000 0.498 41 A N 0.213 123.097 122.820 0.107 0.000 1.902 41 A HA -0.173 4.134 4.320 -0.021 0.000 0.217 41 A C 2.325 179.892 177.584 -0.028 0.000 1.181 41 A CA 1.853 53.863 52.037 -0.044 0.000 0.623 41 A CB -1.119 17.809 19.000 -0.121 0.000 0.818 41 A HN 0.317 nan 8.150 nan 0.000 0.443 42 L N -0.542 120.637 121.223 -0.075 0.000 2.042 42 L HA -0.186 4.141 4.340 -0.021 0.000 0.210 42 L C 2.608 179.491 176.870 0.021 0.000 1.076 42 L CA 1.324 56.099 54.840 -0.108 0.000 0.749 42 L CB -0.481 41.356 42.059 -0.369 0.000 0.893 42 L HN 0.356 nan 8.230 nan 0.000 0.432 43 E N -0.257 120.008 120.200 0.108 0.000 2.150 43 E HA -0.226 4.111 4.350 -0.021 0.000 0.193 43 E C 1.993 178.680 176.600 0.146 0.000 0.985 43 E CA 0.846 57.347 56.400 0.168 0.000 0.814 43 E CB 0.032 29.850 29.700 0.198 0.000 0.752 43 E HN 0.362 nan 8.360 nan 0.000 0.466 44 E N 0.287 120.590 120.200 0.172 0.000 2.274 44 E HA -0.053 4.284 4.350 -0.021 0.000 0.194 44 E C 1.688 178.328 176.600 0.068 0.000 0.996 44 E CA 0.298 56.790 56.400 0.154 0.000 0.840 44 E CB 0.216 30.028 29.700 0.187 0.000 0.772 44 E HN -0.037 nan 8.360 nan 0.000 0.491 45 V N -1.319 118.603 119.914 0.014 0.000 3.565 45 V HA 0.221 4.329 4.120 -0.021 0.000 0.260 45 V C 1.238 177.296 176.094 -0.061 0.000 1.231 45 V CA 0.791 63.059 62.300 -0.053 0.000 1.100 45 V CB 0.438 32.162 31.823 -0.165 0.000 0.807 45 V HN 0.473 nan 8.190 nan 0.000 0.454 46 G N 1.099 109.891 108.800 -0.014 0.000 2.137 46 G HA2 -0.284 3.664 3.960 -0.021 0.000 0.237 46 G HA3 -0.284 3.664 3.960 -0.021 0.000 0.237 46 G C 0.101 175.001 174.900 -0.000 0.000 1.002 46 G CA 0.445 45.552 45.100 0.012 0.000 0.702 46 G HN 0.554 nan 8.290 nan 0.000 0.515 47 Q N 0.793 120.574 119.800 -0.031 0.000 2.314 47 Q HA 0.567 4.894 4.340 -0.021 0.000 0.257 47 Q C -2.224 173.854 176.000 0.131 0.000 0.975 47 Q CA -1.995 53.805 55.803 -0.005 0.000 0.933 47 Q CB 0.980 29.645 28.738 -0.122 0.000 1.195 47 Q HN 0.261 nan 8.270 nan 0.000 0.426 48 P HA 0.102 nan 4.420 nan 0.000 0.271 48 P C -1.594 175.726 177.300 0.034 0.000 1.216 48 P CA 0.160 63.261 63.100 0.002 0.000 0.771 48 P CB 0.125 31.783 31.700 -0.070 0.000 0.864 49 Y N -0.469 119.727 120.300 -0.173 0.000 2.534 49 Y HA 0.558 5.096 4.550 -0.021 0.000 0.345 49 Y C -0.469 175.275 175.900 -0.260 0.000 1.031 49 Y CA -1.231 56.770 58.100 -0.164 0.000 1.022 49 Y CB 1.118 39.558 38.460 -0.032 0.000 1.292 49 Y HN 0.341 nan 8.280 nan 0.000 0.459 50 H N 1.804 120.923 119.070 0.081 0.000 2.481 50 H HA 0.654 5.198 4.556 -0.021 0.000 0.339 50 H C -0.941 174.436 175.328 0.082 0.000 1.131 50 H CA -0.736 55.318 56.048 0.010 0.000 1.301 50 H CB 2.418 32.179 29.762 -0.002 0.000 1.476 50 H HN 0.571 nan 8.280 nan 0.000 0.529 51 V N 3.517 123.520 119.914 0.149 0.000 2.588 51 V HA 0.352 4.459 4.120 -0.021 0.000 0.304 51 V C 0.117 176.263 176.094 0.086 0.000 1.042 51 V CA -0.789 61.588 62.300 0.129 0.000 0.877 51 V CB 1.978 33.861 31.823 0.100 0.000 0.996 51 V HN 0.655 nan 8.190 nan 0.000 0.425 52 R N 3.122 123.664 120.500 0.071 0.000 2.494 52 R HA 0.652 4.980 4.340 -0.021 0.000 0.305 52 R C -0.832 175.497 176.300 0.048 0.000 0.959 52 R CA -0.971 55.157 56.100 0.046 0.000 0.864 52 R CB 2.424 32.741 30.300 0.028 0.000 1.159 52 R HN 0.596 nan 8.270 nan 0.000 0.446 53 R N 2.281 122.813 120.500 0.053 0.000 2.297 53 R HA 0.412 4.740 4.340 -0.021 0.000 0.308 53 R C -0.341 176.014 176.300 0.091 0.000 1.029 53 R CA -0.134 56.014 56.100 0.079 0.000 0.929 53 R CB 0.749 31.097 30.300 0.080 0.000 1.046 53 R HN 0.344 nan 8.270 nan 0.000 0.461 54 L N 0.475 121.792 121.223 0.156 0.000 2.303 54 L HA 0.636 4.964 4.340 -0.021 0.000 0.266 54 L C -0.147 176.910 176.870 0.313 0.000 1.011 54 L CA -0.811 54.145 54.840 0.194 0.000 0.818 54 L CB 2.299 44.475 42.059 0.195 0.000 1.326 54 L HN 0.550 nan 8.230 nan 0.000 0.435 55 S N -0.060 115.751 115.700 0.185 0.000 2.546 55 S HA 0.740 5.197 4.470 -0.021 0.000 0.274 55 S C -1.295 173.313 174.600 0.013 0.000 1.121 55 S CA -0.417 57.873 58.200 0.150 0.000 0.887 55 S CB 1.651 64.883 63.200 0.052 0.000 1.094 55 S HN 0.315 nan 8.310 nan 0.000 0.474 69 P HA 0.034 nan 4.420 nan 0.000 0.226 69 P C -0.011 176.747 177.300 -0.904 0.000 1.153 69 P CA 1.002 63.618 63.100 -0.806 0.000 0.777 69 P CB 0.243 31.289 31.700 -1.090 0.000 0.794 70 F N -2.657 117.186 119.950 -0.177 0.000 2.706 70 F HA 0.395 4.911 4.527 -0.020 0.000 0.313 70 F C 1.615 177.356 175.800 -0.098 0.000 1.096 70 F CA 0.053 57.998 58.000 -0.092 0.000 1.219 70 F CB -0.123 38.858 39.000 -0.031 0.000 1.051 70 F HN -0.115 nan 8.300 nan 0.000 0.568 71 G N 1.100 109.888 108.800 -0.021 0.000 2.187 71 G HA2 -0.295 3.652 3.960 -0.021 0.000 0.261 71 G HA3 -0.295 3.652 3.960 -0.021 0.000 0.261 71 G C 0.238 175.074 174.900 -0.107 0.000 1.000 71 G CA 0.452 45.494 45.100 -0.096 0.000 0.718 71 G HN 0.447 nan 8.290 nan 0.000 0.519 72 Q N -0.798 119.009 119.800 0.012 0.000 2.173 72 Q HA 0.739 5.067 4.340 -0.021 0.000 0.186 72 Q C 0.635 176.604 176.000 -0.052 0.000 1.018 72 Q CA -0.464 55.353 55.803 0.025 0.000 1.064 72 Q CB 0.934 29.717 28.738 0.075 0.000 1.130 72 Q HN 0.859 nan 8.270 nan 0.000 0.553 73 I N -2.665 117.824 120.570 -0.134 0.000 2.797 73 I HA 0.628 4.785 4.170 -0.021 0.000 0.307 73 I C -2.737 173.346 176.117 -0.056 0.000 1.033 73 I CA -2.766 58.412 61.300 -0.203 0.000 1.071 73 I CB 1.734 39.407 38.000 -0.544 0.000 1.255 73 I HN 0.346 nan 8.210 nan 0.000 0.445 74 P HA 0.332 nan 4.420 nan 0.000 0.287 74 P C -1.024 176.308 177.300 0.054 0.000 1.270 74 P CA -0.506 62.584 63.100 -0.017 0.000 0.844 74 P CB 1.622 33.326 31.700 0.007 0.000 1.068 75 S N 1.839 117.573 115.700 0.056 0.000 2.617 75 S HA 0.536 4.994 4.470 -0.021 0.000 0.283 75 S C -1.151 173.542 174.600 0.154 0.000 1.189 75 S CA -0.464 57.805 58.200 0.115 0.000 1.036 75 S CB 0.637 63.884 63.200 0.078 0.000 1.014 75 S HN 0.496 nan 8.310 nan 0.000 0.522 76 Y N 0.778 121.093 120.300 0.026 0.000 2.338 76 Y HA 0.523 5.061 4.550 -0.020 0.000 0.333 76 Y C -0.825 175.077 175.900 0.004 0.000 0.968 76 Y CA -0.510 57.595 58.100 0.008 0.000 1.123 76 Y CB 1.489 39.940 38.460 -0.015 0.000 1.165 76 Y HN 0.857 nan 8.280 nan 0.000 0.452 77 E N 5.349 125.324 120.200 -0.376 0.000 2.199 77 E HA 0.263 4.601 4.350 -0.021 0.000 0.265 77 E C -1.490 174.890 176.600 -0.366 0.000 0.882 77 E CA -0.903 55.345 56.400 -0.253 0.000 0.759 77 E CB 2.204 31.833 29.700 -0.119 0.000 1.148 77 E HN 0.586 nan 8.360 nan 0.000 0.412 78 Q N 2.579 122.250 119.800 -0.214 0.000 2.786 78 Q HA 0.364 4.692 4.340 -0.021 0.000 0.240 78 Q C 0.083 176.064 176.000 -0.033 0.000 0.928 78 Q CA 0.148 55.880 55.803 -0.118 0.000 0.721 78 Q CB 0.839 29.543 28.738 -0.056 0.000 1.318 78 Q HN 0.856 nan 8.270 nan 0.000 0.474 79 G N 3.098 111.880 108.800 -0.030 0.000 2.559 79 G HA2 -0.319 3.628 3.960 -0.021 0.000 0.282 79 G HA3 -0.319 3.628 3.960 -0.021 0.000 0.282 79 G C 0.249 175.142 174.900 -0.013 0.000 1.177 79 G CA 0.379 45.472 45.100 -0.011 0.000 0.960 79 G HN 0.631 nan 8.290 nan 0.000 0.540 80 D N 0.603 121.002 120.400 -0.002 0.000 2.346 80 D HA 0.159 4.787 4.640 -0.021 0.000 0.206 80 D C 1.261 177.563 176.300 0.002 0.000 1.001 80 D CA 0.247 54.247 54.000 0.001 0.000 0.871 80 D CB 0.273 41.077 40.800 0.007 0.000 0.943 80 D HN 0.313 nan 8.370 nan 0.000 0.518 81 L N 1.942 123.164 121.223 -0.002 0.000 2.418 81 L HA 0.223 4.551 4.340 -0.021 0.000 0.274 81 L C -0.359 176.514 176.870 0.005 0.000 1.135 81 L CA 0.092 54.928 54.840 -0.006 0.000 0.870 81 L CB 0.511 42.548 42.059 -0.037 0.000 1.154 81 L HN -0.109 nan 8.230 nan 0.000 0.462 82 I N 6.389 126.981 120.570 0.037 0.000 2.389 82 I HA 0.412 4.570 4.170 -0.021 0.000 0.288 82 I C -1.462 174.742 176.117 0.145 0.000 0.999 82 I CA -0.631 60.717 61.300 0.079 0.000 1.129 82 I CB 1.086 39.127 38.000 0.067 0.000 1.288 82 I HN 0.618 nan 8.210 nan 0.000 0.444 83 L N 7.832 129.167 121.223 0.185 0.000 2.330 83 L HA 0.646 4.973 4.340 -0.021 0.000 0.271 83 L C -0.754 176.283 176.870 0.278 0.000 1.013 83 L CA -0.776 54.162 54.840 0.163 0.000 0.816 83 L CB 1.972 44.031 42.059 -0.002 0.000 1.287 83 L HN 0.661 nan 8.230 nan 0.000 0.435 84 F N -1.145 118.823 119.950 0.030 0.000 2.706 84 F HA 0.705 5.220 4.527 -0.020 0.000 0.328 84 F C -1.069 174.740 175.800 0.015 0.000 1.123 84 F CA -1.064 56.961 58.000 0.041 0.000 0.978 84 F CB 1.111 40.159 39.000 0.080 0.000 1.404 84 F HN 0.391 nan 8.300 nan 0.000 0.497 85 E N 0.319 120.564 120.200 0.074 0.000 7.473 85 E HA -0.154 4.184 4.350 -0.021 0.000 0.374 85 E C 0.422 176.957 176.600 -0.110 0.000 0.644 85 E CA 0.603 56.962 56.400 -0.068 0.000 1.131 85 E CB -0.738 28.834 29.700 -0.213 0.000 0.938 85 E HN 0.836 nan 8.360 nan 0.000 0.266 86 S N 1.834 117.490 115.700 -0.073 0.000 2.387 86 S HA -0.198 4.259 4.470 -0.021 0.000 0.230 86 S C 1.788 176.303 174.600 -0.142 0.000 1.035 86 S CA 1.604 59.752 58.200 -0.086 0.000 1.014 86 S CB -0.057 63.112 63.200 -0.051 0.000 0.836 86 S HN 0.706 nan 8.310 nan 0.000 0.466 87 G N 1.251 109.944 108.800 -0.178 0.000 2.459 87 G HA2 -0.125 3.823 3.960 -0.021 0.000 0.217 87 G HA3 -0.125 3.823 3.960 -0.021 0.000 0.217 87 G C 1.543 176.289 174.900 -0.257 0.000 1.183 87 G CA 0.992 45.943 45.100 -0.250 0.000 0.776 87 G HN 0.605 nan 8.290 nan 0.000 0.552 88 A N 0.259 122.926 122.820 -0.255 0.000 1.968 88 A HA 0.189 4.497 4.320 -0.021 0.000 0.217 88 A C 2.392 179.846 177.584 -0.217 0.000 1.169 88 A CA 1.028 52.922 52.037 -0.238 0.000 0.638 88 A CB -0.247 18.581 19.000 -0.287 0.000 0.812 88 A HN 0.381 nan 8.150 nan 0.000 0.446 89 I N -0.572 119.856 120.570 -0.237 0.000 2.163 89 I HA -0.198 3.959 4.170 -0.021 0.000 0.240 89 I C 2.319 178.263 176.117 -0.287 0.000 1.081 89 I CA 1.097 62.207 61.300 -0.316 0.000 1.353 89 I CB -0.338 37.511 38.000 -0.251 0.000 1.054 89 I HN 0.129 nan 8.210 nan 0.000 0.407 90 V N 0.352 120.138 119.914 -0.213 0.000 2.392 90 V HA -0.306 3.801 4.120 -0.021 0.000 0.249 90 V C 2.524 178.519 176.094 -0.164 0.000 1.059 90 V CA 1.543 63.731 62.300 -0.187 0.000 1.051 90 V CB -0.520 31.195 31.823 -0.181 0.000 0.658 90 V HN 0.396 nan 8.190 nan 0.000 0.455 91 M N -0.437 119.070 119.600 -0.155 0.000 2.067 91 M HA -0.213 4.255 4.480 -0.021 0.000 0.260 91 M C 2.315 178.585 176.300 -0.051 0.000 1.069 91 M CA 2.384 57.620 55.300 -0.107 0.000 1.117 91 M CB -1.118 31.418 32.600 -0.107 0.000 1.334 91 M HN 0.557 nan 8.290 nan 0.000 0.407 92 H N 0.156 119.130 119.070 -0.161 0.000 2.352 92 H HA -0.067 4.476 4.556 -0.021 0.000 0.299 92 H C 1.805 177.085 175.328 -0.081 0.000 1.097 92 H CA 2.079 58.045 56.048 -0.137 0.000 1.311 92 H CB -0.168 29.424 29.762 -0.283 0.000 1.377 92 H HN 0.350 nan 8.280 nan 0.000 0.504 93 I N 0.117 120.584 120.570 -0.172 0.000 2.252 93 I HA -0.217 3.941 4.170 -0.021 0.000 0.245 93 I C 2.653 178.797 176.117 0.045 0.000 1.102 93 I CA 1.064 62.333 61.300 -0.052 0.000 1.385 93 I CB -0.399 37.550 38.000 -0.085 0.000 1.064 93 I HN 0.435 nan 8.210 nan 0.000 0.414 94 A N 0.528 123.326 122.820 -0.036 0.000 2.067 94 A HA -0.191 4.117 4.320 -0.021 0.000 0.219 94 A C 2.230 179.803 177.584 -0.018 0.000 1.158 94 A CA 1.456 53.474 52.037 -0.032 0.000 0.661 94 A CB -0.463 18.485 19.000 -0.086 0.000 0.801 94 A HN 0.658 nan 8.150 nan 0.000 0.452 95 Q N -2.285 117.502 119.800 -0.022 0.000 2.352 95 Q HA 0.048 4.376 4.340 -0.021 0.000 0.212 95 Q C 0.657 176.561 176.000 -0.159 0.000 0.888 95 Q CA 0.689 56.456 55.803 -0.060 0.000 0.934 95 Q CB -0.258 28.454 28.738 -0.043 0.000 1.093 95 Q HN 0.701 nan 8.270 nan 0.000 0.523 96 H N -0.074 118.835 119.070 -0.268 0.000 2.551 96 H HA 0.302 4.846 4.556 -0.021 0.000 0.271 96 H C -0.723 174.218 175.328 -0.645 0.000 0.984 96 H CA 0.353 56.145 56.048 -0.426 0.000 1.164 96 H CB 0.360 29.784 29.762 -0.564 0.000 1.437 96 H HN 0.332 nan 8.280 nan 0.000 0.550 97 H N -2.370 116.698 119.070 -0.005 0.000 2.985 97 H HA 0.354 4.898 4.556 -0.021 0.000 0.360 97 H C -0.507 174.810 175.328 -0.020 0.000 1.221 97 H CA -0.826 55.219 56.048 -0.004 0.000 1.121 97 H CB 1.428 31.196 29.762 0.009 0.000 1.854 97 H HN -0.002 nan 8.280 nan 0.000 0.551 98 S N -0.189 115.590 115.700 0.131 0.000 2.601 98 S HA 0.462 4.920 4.470 -0.021 0.000 0.271 98 S C 1.238 175.873 174.600 0.058 0.000 1.305 98 S CA 0.666 58.905 58.200 0.064 0.000 1.022 98 S CB 0.258 63.489 63.200 0.051 0.000 0.940 98 S HN 1.170 nan 8.310 nan 0.000 0.525 99 G N 2.326 111.145 108.800 0.032 0.000 2.278 99 G HA2 -0.169 3.778 3.960 -0.021 0.000 0.210 99 G HA3 -0.169 3.778 3.960 -0.021 0.000 0.210 99 G C 0.537 175.440 174.900 0.005 0.000 1.000 99 G CA 0.263 45.381 45.100 0.030 0.000 0.635 99 G HN 0.692 nan 8.290 nan 0.000 0.495 100 L N 0.129 121.335 121.223 -0.029 0.000 2.672 100 L HA 0.550 4.877 4.340 -0.021 0.000 0.236 100 L C 0.598 177.394 176.870 -0.124 0.000 1.092 100 L CA 0.295 55.070 54.840 -0.109 0.000 0.887 100 L CB 0.408 42.392 42.059 -0.125 0.000 1.168 100 L HN 0.112 nan 8.230 nan 0.000 0.502 101 L N 0.037 121.219 121.223 -0.069 0.000 2.401 101 L HA 0.488 4.816 4.340 -0.021 0.000 0.266 101 L C -2.360 174.492 176.870 -0.029 0.000 0.991 101 L CA -1.857 52.950 54.840 -0.055 0.000 0.818 101 L CB 2.029 44.060 42.059 -0.046 0.000 1.321 101 L HN -0.232 nan 8.230 nan 0.000 0.413 102 P HA 0.121 nan 4.420 nan 0.000 0.269 102 P C 0.039 177.339 177.300 -0.001 0.000 1.209 102 P CA -0.269 62.832 63.100 0.001 0.000 0.776 102 P CB 1.012 32.721 31.700 0.016 0.000 0.876 103 E N 0.374 120.576 120.200 0.003 0.000 2.047 103 E HA -0.134 4.204 4.350 -0.021 0.000 0.191 103 E C 0.404 177.005 176.600 0.001 0.000 0.987 103 E CA 1.046 57.445 56.400 -0.001 0.000 0.799 103 E CB -0.423 29.278 29.700 0.001 0.000 0.752 103 E HN 0.564 nan 8.360 nan 0.000 0.449 104 D N -0.153 120.252 120.400 0.009 0.000 2.425 104 D HA -0.051 4.576 4.640 -0.021 0.000 0.247 104 D C 0.512 176.818 176.300 0.010 0.000 1.147 104 D CA 0.458 54.465 54.000 0.011 0.000 0.879 104 D CB 0.826 41.638 40.800 0.019 0.000 1.179 104 D HN 0.025 nan 8.370 nan 0.000 0.456 105 Q N 2.331 122.134 119.800 0.006 0.000 2.230 105 Q HA -0.053 4.275 4.340 -0.021 0.000 0.202 105 Q C 1.841 177.846 176.000 0.008 0.000 0.963 105 Q CA 0.642 56.447 55.803 0.003 0.000 0.866 105 Q CB 0.130 28.867 28.738 -0.002 0.000 0.931 105 Q HN 0.624 nan 8.270 nan 0.000 0.452 106 L N -0.120 121.111 121.223 0.013 0.000 2.056 106 L HA -0.177 4.150 4.340 -0.021 0.000 0.207 106 L C 2.373 179.263 176.870 0.033 0.000 1.078 106 L CA 1.386 56.238 54.840 0.019 0.000 0.749 106 L CB -0.201 41.872 42.059 0.023 0.000 0.901 106 L HN 0.049 nan 8.230 nan 0.000 0.433 107 R N -0.751 119.772 120.500 0.039 0.000 2.090 107 R HA -0.087 4.241 4.340 -0.021 0.000 0.228 107 R C 2.444 178.774 176.300 0.050 0.000 1.110 107 R CA 0.946 57.079 56.100 0.055 0.000 0.973 107 R CB -0.221 30.110 30.300 0.052 0.000 0.869 107 R HN 0.208 nan 8.270 nan 0.000 0.440 108 R N 0.375 120.893 120.500 0.029 0.000 2.092 108 R HA -0.048 4.279 4.340 -0.021 0.000 0.231 108 R C 2.019 178.333 176.300 0.023 0.000 1.119 108 R CA 1.380 57.492 56.100 0.019 0.000 0.970 108 R CB -0.137 30.165 30.300 0.005 0.000 0.864 108 R HN 0.214 nan 8.270 nan 0.000 0.440 109 A N 0.951 123.781 122.820 0.017 0.000 1.930 109 A HA -0.106 4.202 4.320 -0.021 0.000 0.217 109 A C 2.088 179.675 177.584 0.005 0.000 1.175 109 A CA 1.020 53.061 52.037 0.006 0.000 0.627 109 A CB -0.337 18.656 19.000 -0.010 0.000 0.815 109 A HN 0.292 nan 8.150 nan 0.000 0.443 110 R N -0.893 119.622 120.500 0.025 0.000 2.115 110 R HA -0.058 4.269 4.340 -0.021 0.000 0.226 110 R C 2.134 178.504 176.300 0.116 0.000 1.100 110 R CA 1.596 57.718 56.100 0.037 0.000 0.980 110 R CB -0.558 29.800 30.300 0.097 0.000 0.875 110 R HN 0.553 nan 8.270 nan 0.000 0.445 111 T N 0.869 115.499 114.554 0.126 0.000 2.708 111 T HA -0.103 4.235 4.350 -0.021 0.000 0.266 111 T C 2.027 176.794 174.700 0.112 0.000 1.037 111 T CA 1.319 63.502 62.100 0.138 0.000 1.146 111 T CB -0.254 68.645 68.868 0.051 0.000 0.865 111 T HN -0.018 nan 8.240 nan 0.000 0.435 112 V N 1.908 121.867 119.914 0.076 0.000 2.392 112 V HA -0.223 3.885 4.120 -0.021 0.000 0.249 112 V C 2.906 179.106 176.094 0.178 0.000 1.059 112 V CA 1.700 64.069 62.300 0.115 0.000 1.051 112 V CB -1.296 30.602 31.823 0.124 0.000 0.658 112 V HN 0.558 nan 8.190 nan 0.000 0.455 113 A N -1.090 121.756 122.820 0.042 0.000 1.908 113 A HA -0.261 4.046 4.320 -0.021 0.000 0.218 113 A C 1.952 179.445 177.584 -0.152 0.000 1.181 113 A CA 2.009 53.980 52.037 -0.110 0.000 0.627 113 A CB -0.863 17.953 19.000 -0.307 0.000 0.818 113 A HN 0.681 nan 8.150 nan 0.000 0.445 114 W N -0.529 120.747 121.300 -0.040 0.000 2.402 114 W HA -0.054 4.591 4.660 -0.025 0.000 0.286 114 W C 2.512 179.000 176.519 -0.052 0.000 1.221 114 W CA 1.039 58.342 57.345 -0.070 0.000 1.257 114 W CB -0.242 29.170 29.460 -0.081 0.000 1.120 114 W HN 0.257 nan 8.180 nan 0.000 0.551 115 M N -1.403 118.284 119.600 0.145 0.000 2.086 115 M HA -0.180 4.288 4.480 -0.021 0.000 0.261 115 M C 1.806 178.057 176.300 -0.081 0.000 1.067 115 M CA 1.730 57.020 55.300 -0.017 0.000 1.116 115 M CB -0.922 31.605 32.600 -0.120 0.000 1.348 115 M HN -0.066 nan 8.290 nan 0.000 0.407 116 F N 0.430 120.352 119.950 -0.046 0.000 2.134 116 F HA -0.163 4.350 4.527 -0.022 0.000 0.299 116 F C 2.664 178.425 175.800 -0.065 0.000 1.097 116 F CA 1.415 59.374 58.000 -0.068 0.000 1.264 116 F CB -0.642 38.300 39.000 -0.097 0.000 1.001 116 F HN 0.122 nan 8.300 nan 0.000 0.479 117 A N 0.063 122.939 122.820 0.093 0.000 1.902 117 A HA -0.141 4.167 4.320 -0.021 0.000 0.217 117 A C 2.405 180.039 177.584 0.084 0.000 1.181 117 A CA 1.767 53.814 52.037 0.018 0.000 0.623 117 A CB -1.348 17.574 19.000 -0.129 0.000 0.818 117 A HN 0.326 nan 8.150 nan 0.000 0.443 118 A N -0.471 122.424 122.820 0.124 0.000 1.892 118 A HA -0.104 4.203 4.320 -0.021 0.000 0.218 118 A C 2.151 179.766 177.584 0.050 0.000 1.188 118 A CA 1.799 53.896 52.037 0.100 0.000 0.631 118 A CB -0.521 18.528 19.000 0.082 0.000 0.822 118 A HN 0.493 nan 8.150 nan 0.000 0.447 119 L N -0.708 120.524 121.223 0.015 0.000 2.298 119 L HA 0.018 4.345 4.340 -0.021 0.000 0.209 119 L C 2.095 178.971 176.870 0.010 0.000 1.084 119 L CA 1.072 55.908 54.840 -0.008 0.000 0.816 119 L CB -0.295 41.720 42.059 -0.072 0.000 0.967 119 L HN 0.715 nan 8.230 nan 0.000 0.460 120 N N -2.413 116.308 118.700 0.035 0.000 2.220 120 N HA 0.007 4.735 4.740 -0.021 0.000 0.195 120 N C 0.971 176.495 175.510 0.024 0.000 1.123 120 N CA 0.425 53.498 53.050 0.039 0.000 0.874 120 N CB 0.560 39.091 38.487 0.073 0.000 0.995 120 N HN 0.023 nan 8.380 nan 0.000 0.498 121 T N 0.350 114.917 114.554 0.022 0.000 3.098 121 T HA 0.255 4.592 4.350 -0.021 0.000 0.246 121 T C 1.726 176.438 174.700 0.020 0.000 0.983 121 T CA 0.053 62.158 62.100 0.008 0.000 1.094 121 T CB 0.256 69.114 68.868 -0.017 0.000 1.035 121 T HN -0.050 nan 8.240 nan 0.000 0.456 122 I N 1.509 122.101 120.570 0.036 0.000 2.339 122 I HA 0.094 4.252 4.170 -0.021 0.000 0.245 122 I C 2.490 178.631 176.117 0.040 0.000 1.096 122 I CA 1.122 62.445 61.300 0.039 0.000 1.408 122 I CB -0.177 37.860 38.000 0.061 0.000 1.092 122 I HN 0.219 nan 8.210 nan 0.000 0.423 123 E N 0.892 121.119 120.200 0.045 0.000 2.058 123 E HA -0.218 4.119 4.350 -0.021 0.000 0.194 123 E C -0.613 176.017 176.600 0.050 0.000 0.997 123 E CA 1.564 57.993 56.400 0.049 0.000 0.801 123 E CB -0.730 28.995 29.700 0.042 0.000 0.746 123 E HN 0.289 nan 8.360 nan 0.000 0.450 124 P HA -0.075 nan 4.420 nan 0.000 0.218 124 P C 1.181 178.517 177.300 0.060 0.000 1.149 124 P CA 1.376 64.503 63.100 0.045 0.000 0.817 124 P CB 0.076 31.794 31.700 0.030 0.000 0.785 125 S N -0.485 115.245 115.700 0.051 0.000 2.368 125 S HA -0.132 4.325 4.470 -0.021 0.000 0.225 125 S C 1.926 176.581 174.600 0.092 0.000 1.030 125 S CA 1.114 59.348 58.200 0.056 0.000 0.999 125 S CB -1.135 62.079 63.200 0.023 0.000 0.844 125 S HN 0.131 nan 8.310 nan 0.000 0.459 126 I N 1.138 121.760 120.570 0.087 0.000 2.163 126 I HA -0.160 3.998 4.170 -0.021 0.000 0.240 126 I C 2.252 178.471 176.117 0.170 0.000 1.081 126 I CA 1.141 62.517 61.300 0.126 0.000 1.353 126 I CB -0.357 37.696 38.000 0.089 0.000 1.054 126 I HN 0.208 nan 8.210 nan 0.000 0.407 127 L N 1.246 122.545 121.223 0.126 0.000 2.083 127 L HA -0.246 4.082 4.340 -0.021 0.000 0.209 127 L C 2.318 179.271 176.870 0.139 0.000 1.083 127 L CA 1.884 56.798 54.840 0.124 0.000 0.752 127 L CB -0.675 41.438 42.059 0.090 0.000 0.899 127 L HN 0.484 nan 8.230 nan 0.000 0.433 128 N N -0.651 118.134 118.700 0.141 0.000 2.270 128 N HA -0.258 4.470 4.740 -0.021 0.000 0.181 128 N C 1.679 177.307 175.510 0.196 0.000 1.016 128 N CA 1.139 54.276 53.050 0.145 0.000 0.870 128 N CB -0.784 37.773 38.487 0.116 0.000 0.979 128 N HN 0.277 nan 8.380 nan 0.000 0.431 129 F N 1.969 121.971 119.950 0.086 0.000 2.128 129 F HA -0.029 4.489 4.527 -0.016 0.000 0.295 129 F C 2.325 178.222 175.800 0.161 0.000 1.100 129 F CA 1.951 60.012 58.000 0.102 0.000 1.260 129 F CB -0.954 38.076 39.000 0.051 0.000 1.009 129 F HN 0.188 nan 8.300 nan 0.000 0.476 130 T N -2.423 112.145 114.554 0.023 0.000 2.867 130 T HA -0.162 4.175 4.350 -0.021 0.000 0.268 130 T C 1.932 176.692 174.700 0.099 0.000 1.057 130 T CA 1.619 63.701 62.100 -0.031 0.000 1.136 130 T CB -1.459 67.465 68.868 0.094 0.000 0.874 130 T HN 0.451 nan 8.240 nan 0.000 0.466 131 T N 0.708 115.358 114.554 0.161 0.000 2.821 131 T HA -0.017 4.320 4.350 -0.021 0.000 0.267 131 T C 2.014 176.850 174.700 0.227 0.000 1.046 131 T CA 0.997 63.257 62.100 0.266 0.000 1.139 131 T CB -0.947 68.037 68.868 0.193 0.000 0.871 131 T HN 0.290 nan 8.240 nan 0.000 0.454 132 V N -0.419 119.570 119.914 0.126 0.000 2.323 132 V HA -0.028 4.079 4.120 -0.021 0.000 0.244 132 V C 2.214 178.384 176.094 0.127 0.000 1.041 132 V CA 1.338 63.714 62.300 0.126 0.000 1.025 132 V CB -0.905 30.961 31.823 0.072 0.000 0.656 132 V HN 0.632 nan 8.190 nan 0.000 0.451 133 W N 0.200 121.342 121.300 -0.263 0.000 2.363 133 W HA -0.106 4.543 4.660 -0.018 0.000 0.296 133 W C 2.053 178.454 176.519 -0.198 0.000 1.212 133 W CA 1.517 58.679 57.345 -0.304 0.000 1.260 133 W CB 0.038 29.064 29.460 -0.722 0.000 1.131 133 W HN 0.143 nan 8.180 nan 0.000 0.530 134 L N -1.841 119.404 121.223 0.036 0.000 2.298 134 L HA 0.049 4.376 4.340 -0.021 0.000 0.209 134 L C 1.337 177.845 176.870 -0.604 0.000 1.084 134 L CA 0.549 55.191 54.840 -0.330 0.000 0.816 134 L CB -0.306 41.449 42.059 -0.507 0.000 0.967 134 L HN -0.114 nan 8.230 nan 0.000 0.460 135 F N -1.399 118.558 119.950 0.012 0.000 2.789 135 F HA 0.171 4.686 4.527 -0.021 0.000 0.320 135 F C 1.232 177.017 175.800 -0.024 0.000 1.079 135 F CA -0.278 57.717 58.000 -0.008 0.000 1.205 135 F CB 0.489 39.498 39.000 0.016 0.000 1.046 135 F HN -0.129 nan 8.300 nan 0.000 0.586 136 E N 0.935 121.220 120.200 0.142 0.000 2.542 136 E HA 0.163 4.500 4.350 -0.021 0.000 0.224 136 E C 1.155 177.722 176.600 -0.055 0.000 1.110 136 E CA -0.151 56.320 56.400 0.117 0.000 1.350 136 E CB 0.249 30.070 29.700 0.202 0.000 1.302 136 E HN 0.188 nan 8.360 nan 0.000 0.435 137 R N 0.374 120.692 120.500 -0.303 0.000 2.276 137 R HA -0.011 4.316 4.340 -0.021 0.000 0.203 137 R C 1.529 177.617 176.300 -0.354 0.000 1.017 137 R CA 0.345 56.050 56.100 -0.657 0.000 1.010 137 R CB -0.175 29.831 30.300 -0.489 0.000 0.900 137 R HN 0.327 nan 8.270 nan 0.000 0.469 138 N N 0.942 119.544 118.700 -0.164 0.000 2.416 138 N HA -0.073 4.654 4.740 -0.021 0.000 0.177 138 N C -0.334 175.149 175.510 -0.045 0.000 1.036 138 N CA 0.258 53.256 53.050 -0.085 0.000 0.901 138 N CB 0.476 38.941 38.487 -0.036 0.000 0.976 138 N HN 0.057 nan 8.380 nan 0.000 0.444 139 E N 1.214 121.412 120.200 -0.004 0.000 2.383 139 E HA 0.053 4.391 4.350 -0.021 0.000 0.264 139 E C -1.395 175.240 176.600 0.058 0.000 1.050 139 E CA -1.702 54.737 56.400 0.064 0.000 0.896 139 E CB 0.719 30.500 29.700 0.136 0.000 0.982 139 E HN 0.285 nan 8.360 nan 0.000 0.424 140 P HA -0.108 nan 4.420 nan 0.000 0.216 140 P C 0.261 177.437 177.300 -0.207 0.000 1.153 140 P CA 1.241 64.274 63.100 -0.111 0.000 0.844 140 P CB 0.099 31.727 31.700 -0.120 0.000 0.787 141 W N -0.792 120.550 121.300 0.070 0.000 3.086 141 W HA 0.226 4.873 4.660 -0.022 0.000 0.436 141 W C 1.969 178.535 176.519 0.078 0.000 0.939 141 W CA -0.467 56.916 57.345 0.064 0.000 2.108 141 W CB -1.175 28.311 29.460 0.043 0.000 1.093 141 W HN 0.161 nan 8.180 nan 0.000 0.783 142 H N 1.790 120.943 119.070 0.138 0.000 2.321 142 H HA -0.276 4.268 4.556 -0.020 0.000 0.295 142 H C 2.161 177.552 175.328 0.104 0.000 1.102 142 H CA 2.806 58.909 56.048 0.092 0.000 1.266 142 H CB 0.218 29.991 29.762 0.020 0.000 1.363 142 H HN 0.223 nan 8.280 nan 0.000 0.492 143 E N 0.356 120.549 120.200 -0.012 0.000 2.058 143 E HA -0.210 4.128 4.350 -0.021 0.000 0.194 143 E C 2.424 179.035 176.600 0.018 0.000 0.997 143 E CA 1.329 57.706 56.400 -0.038 0.000 0.801 143 E CB -0.744 28.996 29.700 0.067 0.000 0.746 143 E HN 0.629 nan 8.360 nan 0.000 0.450 144 A N 1.403 124.298 122.820 0.124 0.000 1.970 144 A HA -0.050 4.258 4.320 -0.021 0.000 0.216 144 A C 2.292 179.929 177.584 0.088 0.000 1.170 144 A CA 1.188 53.304 52.037 0.133 0.000 0.645 144 A CB -0.465 18.662 19.000 0.211 0.000 0.816 144 A HN 0.181 nan 8.150 nan 0.000 0.447 145 R N -0.895 119.656 120.500 0.086 0.000 2.090 145 R HA -0.019 4.309 4.340 -0.021 0.000 0.228 145 R C 1.981 178.324 176.300 0.072 0.000 1.110 145 R CA 1.170 57.315 56.100 0.074 0.000 0.973 145 R CB -0.307 30.049 30.300 0.093 0.000 0.869 145 R HN 0.439 nan 8.270 nan 0.000 0.440 146 L N 0.515 121.744 121.223 0.010 0.000 2.046 146 L HA -0.068 4.260 4.340 -0.021 0.000 0.208 146 L C 2.171 179.160 176.870 0.197 0.000 1.077 146 L CA 2.098 56.981 54.840 0.071 0.000 0.747 146 L CB -0.463 41.531 42.059 -0.108 0.000 0.896 146 L HN 0.196 nan 8.230 nan 0.000 0.432 147 A N -0.887 122.005 122.820 0.120 0.000 1.969 147 A HA -0.167 4.141 4.320 -0.021 0.000 0.218 147 A C 2.464 180.107 177.584 0.098 0.000 1.169 147 A CA 1.310 53.416 52.037 0.114 0.000 0.635 147 A CB -0.545 18.504 19.000 0.082 0.000 0.810 147 A HN 0.394 nan 8.150 nan 0.000 0.445 148 R N -0.112 120.443 120.500 0.093 0.000 2.075 148 R HA -0.089 4.238 4.340 -0.021 0.000 0.226 148 R C 2.440 178.793 176.300 0.088 0.000 1.114 148 R CA 2.058 58.202 56.100 0.073 0.000 0.972 148 R CB -0.852 29.483 30.300 0.057 0.000 0.869 148 R HN 0.699 nan 8.270 nan 0.000 0.437 149 T N -1.655 112.987 114.554 0.145 0.000 2.904 149 T HA -0.061 4.276 4.350 -0.021 0.000 0.267 149 T C 1.946 176.730 174.700 0.139 0.000 1.059 149 T CA 1.114 63.324 62.100 0.183 0.000 1.137 149 T CB -0.042 68.990 68.868 0.273 0.000 0.879 149 T HN 0.168 nan 8.240 nan 0.000 0.467 150 K N 1.068 121.545 120.400 0.128 0.000 2.097 150 K HA -0.120 4.187 4.320 -0.021 0.000 0.206 150 K C 2.442 178.969 176.600 -0.122 0.000 1.049 150 K CA 1.455 57.624 56.287 -0.196 0.000 0.933 150 K CB -0.149 32.287 32.500 -0.107 0.000 0.717 150 K HN 0.536 nan 8.250 nan 0.000 0.442 151 E N 0.391 120.579 120.200 -0.020 0.000 2.051 151 E HA -0.239 4.099 4.350 -0.021 0.000 0.192 151 E C 2.052 178.645 176.600 -0.012 0.000 0.991 151 E CA 1.643 58.039 56.400 -0.007 0.000 0.799 151 E CB 0.122 29.832 29.700 0.017 0.000 0.748 151 E HN 0.373 nan 8.360 nan 0.000 0.449 152 Q N -0.084 119.714 119.800 -0.002 0.000 2.119 152 Q HA -0.158 4.169 4.340 -0.021 0.000 0.201 152 Q C 2.277 178.264 176.000 -0.022 0.000 0.972 152 Q CA 1.051 56.854 55.803 -0.001 0.000 0.847 152 Q CB -0.118 28.631 28.738 0.019 0.000 0.903 152 Q HN 0.255 nan 8.270 nan 0.000 0.433 153 L N 0.367 121.556 121.223 -0.056 0.000 2.017 153 L HA -0.161 4.167 4.340 -0.021 0.000 0.208 153 L C 1.861 178.666 176.870 -0.108 0.000 1.073 153 L CA 1.564 56.343 54.840 -0.102 0.000 0.745 153 L CB -0.499 41.434 42.059 -0.211 0.000 0.894 153 L HN 0.148 nan 8.230 nan 0.000 0.432 154 L N -0.236 120.933 121.223 -0.089 0.000 2.083 154 L HA -0.201 4.127 4.340 -0.021 0.000 0.209 154 L C 2.542 179.431 176.870 0.032 0.000 1.083 154 L CA 1.670 56.508 54.840 -0.002 0.000 0.752 154 L CB -0.874 41.201 42.059 0.027 0.000 0.899 154 L HN 0.288 nan 8.230 nan 0.000 0.433 155 K N -1.184 119.221 120.400 0.009 0.000 2.057 155 K HA -0.108 4.199 4.320 -0.021 0.000 0.206 155 K C 2.237 178.841 176.600 0.006 0.000 1.050 155 K CA 0.798 57.097 56.287 0.020 0.000 0.935 155 K CB -0.054 32.453 32.500 0.013 0.000 0.715 155 K HN 0.191 nan 8.250 nan 0.000 0.439 156 R N 0.866 121.354 120.500 -0.020 0.000 2.081 156 R HA -0.084 4.244 4.340 -0.021 0.000 0.235 156 R C 2.345 178.610 176.300 -0.058 0.000 1.131 156 R CA 1.118 57.202 56.100 -0.027 0.000 0.960 156 R CB -0.635 29.647 30.300 -0.030 0.000 0.856 156 R HN 0.245 nan 8.270 nan 0.000 0.436 157 L N 0.582 121.717 121.223 -0.146 0.000 2.093 157 L HA -0.155 4.173 4.340 -0.021 0.000 0.208 157 L C 1.981 178.723 176.870 -0.213 0.000 1.085 157 L CA 1.022 55.658 54.840 -0.339 0.000 0.755 157 L CB -0.506 41.087 42.059 -0.777 0.000 0.904 157 L HN 0.062 nan 8.230 nan 0.000 0.435 158 D N 0.446 120.856 120.400 0.015 0.000 2.104 158 D HA -0.204 4.424 4.640 -0.021 0.000 0.194 158 D C 2.098 178.461 176.300 0.106 0.000 0.994 158 D CA 1.381 55.481 54.000 0.166 0.000 0.830 158 D CB -0.034 40.853 40.800 0.146 0.000 0.959 158 D HN 0.387 nan 8.370 nan 0.000 0.452 159 E N -0.089 120.155 120.200 0.073 0.000 2.077 159 E HA -0.156 4.182 4.350 -0.021 0.000 0.193 159 E C 2.046 178.731 176.600 0.143 0.000 0.989 159 E CA 0.323 56.781 56.400 0.097 0.000 0.800 159 E CB -0.059 29.680 29.700 0.067 0.000 0.746 159 E HN 0.075 nan 8.360 nan 0.000 0.452 160 L N 0.525 121.803 121.223 0.093 0.000 2.056 160 L HA -0.136 4.192 4.340 -0.021 0.000 0.207 160 L C 2.322 179.251 176.870 0.097 0.000 1.078 160 L CA 1.808 56.714 54.840 0.110 0.000 0.749 160 L CB -0.641 41.427 42.059 0.015 0.000 0.901 160 L HN -0.008 nan 8.230 nan 0.000 0.433 161 S N -1.127 114.605 115.700 0.052 0.000 2.406 161 S HA -0.062 4.395 4.470 -0.021 0.000 0.228 161 S C 2.110 176.755 174.600 0.075 0.000 1.020 161 S CA 0.937 59.176 58.200 0.065 0.000 0.965 161 S CB -0.298 63.003 63.200 0.169 0.000 0.798 161 S HN 0.594 nan 8.310 nan 0.000 0.488 162 A N 1.502 124.390 122.820 0.113 0.000 1.930 162 A HA -0.048 4.260 4.320 -0.021 0.000 0.217 162 A C 2.005 179.655 177.584 0.109 0.000 1.175 162 A CA 1.232 53.328 52.037 0.098 0.000 0.627 162 A CB -1.100 17.968 19.000 0.113 0.000 0.815 162 A HN 0.893 nan 8.150 nan 0.000 0.443 163 W N 0.326 121.639 121.300 0.022 0.000 2.378 163 W HA -0.158 4.496 4.660 -0.009 0.000 0.313 163 W C 1.653 178.149 176.519 -0.039 0.000 1.197 163 W CA 1.705 59.072 57.345 0.037 0.000 1.304 163 W CB -0.512 29.032 29.460 0.140 0.000 1.148 163 W HN 0.320 nan 8.180 nan 0.000 0.494 164 L N 1.641 122.783 121.223 -0.135 0.000 2.056 164 L HA 0.046 4.374 4.340 -0.021 0.000 0.207 164 L C 2.237 178.926 176.870 -0.303 0.000 1.078 164 L CA 3.045 57.697 54.840 -0.313 0.000 0.749 164 L CB -1.233 40.677 42.059 -0.249 0.000 0.901 164 L HN 0.347 nan 8.230 nan 0.000 0.433 165 G N -0.750 107.939 108.800 -0.184 0.000 2.698 165 G HA2 -0.486 3.461 3.960 -0.021 0.000 0.337 165 G HA3 -0.486 3.461 3.960 -0.021 0.000 0.337 165 G C 0.776 175.594 174.900 -0.137 0.000 1.196 165 G CA 0.809 45.822 45.100 -0.145 0.000 0.965 165 G HN 0.397 nan 8.290 nan 0.000 0.550 166 D N 1.480 121.787 120.400 -0.154 0.000 2.395 166 D HA 0.242 4.870 4.640 -0.021 0.000 0.213 166 D C 1.438 177.647 176.300 -0.152 0.000 1.110 166 D CA -0.120 53.801 54.000 -0.131 0.000 0.835 166 D CB 0.188 40.924 40.800 -0.108 0.000 0.965 166 D HN 0.441 nan 8.370 nan 0.000 0.505 167 R N 0.706 121.092 120.500 -0.191 0.000 2.784 167 R HA 0.091 4.418 4.340 -0.021 0.000 0.266 167 R C 1.367 177.549 176.300 -0.195 0.000 1.044 167 R CA 0.109 56.098 56.100 -0.185 0.000 1.151 167 R CB 1.064 31.237 30.300 -0.211 0.000 1.037 167 R HN 0.102 nan 8.270 nan 0.000 0.478 168 E N 1.026 121.085 120.200 -0.235 0.000 2.076 168 E HA -0.072 4.266 4.350 -0.021 0.000 0.190 168 E C -0.276 175.980 176.600 -0.574 0.000 0.979 168 E CA 0.946 57.051 56.400 -0.491 0.000 0.807 168 E CB 0.306 29.640 29.700 -0.610 0.000 0.761 168 E HN 0.399 nan 8.360 nan 0.000 0.454 169 W N -1.188 120.182 121.300 0.116 0.000 3.207 169 W HA 0.346 4.997 4.660 -0.014 0.000 0.326 169 W C 0.984 177.487 176.519 -0.028 0.000 1.190 169 W CA -0.922 56.531 57.345 0.180 0.000 1.011 169 W CB 0.178 29.749 29.460 0.185 0.000 1.511 169 W HN -0.218 nan 8.180 nan 0.000 0.606 170 L N 0.237 121.558 121.223 0.163 0.000 2.017 170 L HA -0.097 4.230 4.340 -0.021 0.000 0.208 170 L C 0.488 177.370 176.870 0.021 0.000 1.073 170 L CA 1.712 56.439 54.840 -0.188 0.000 0.745 170 L CB -0.164 41.527 42.059 -0.613 0.000 0.894 170 L HN 0.458 nan 8.230 nan 0.000 0.432 171 E N -1.267 118.990 120.200 0.095 0.000 2.649 171 E HA 0.393 4.730 4.350 -0.021 0.000 0.310 171 E C 0.047 176.746 176.600 0.165 0.000 1.036 171 E CA 0.430 56.946 56.400 0.193 0.000 0.772 171 E CB 0.483 30.342 29.700 0.265 0.000 1.513 171 E HN 0.288 nan 8.360 nan 0.000 0.384 172 G N 2.257 111.159 108.800 0.169 0.000 2.536 172 G HA2 -0.315 3.632 3.960 -0.021 0.000 0.280 172 G HA3 -0.315 3.632 3.960 -0.021 0.000 0.280 172 G C 0.160 175.214 174.900 0.256 0.000 1.152 172 G CA -0.117 45.084 45.100 0.169 0.000 0.970 172 G HN 0.633 nan 8.290 nan 0.000 0.549 173 S N 0.389 116.197 115.700 0.180 0.000 2.589 173 S HA 0.454 4.912 4.470 -0.021 0.000 0.265 173 S C 0.151 174.740 174.600 -0.018 0.000 1.342 173 S CA 0.119 58.417 58.200 0.163 0.000 1.005 173 S CB 0.811 64.062 63.200 0.085 0.000 0.909 173 S HN 1.016 nan 8.310 nan 0.000 0.555 174 F N 2.875 122.517 119.950 -0.514 0.000 2.608 174 F HA 0.273 4.786 4.527 -0.023 0.000 0.380 174 F C 0.716 176.238 175.800 -0.463 0.000 1.083 174 F CA 0.238 57.661 58.000 -0.962 0.000 1.266 174 F CB 0.090 38.376 39.000 -1.190 0.000 1.076 174 F HN 0.551 nan 8.300 nan 0.000 0.574 175 S N 4.179 119.263 115.700 -1.026 0.000 2.697 175 S HA 0.740 5.198 4.470 -0.021 0.000 0.289 175 S C 0.495 174.567 174.600 -0.879 0.000 1.149 175 S CA -0.481 57.305 58.200 -0.689 0.000 0.850 175 S CB 1.204 64.204 63.200 -0.334 0.000 1.151 175 S HN 0.969 nan 8.310 nan 0.000 0.491 176 A N 0.558 123.065 122.820 -0.522 0.000 2.076 176 A HA 0.215 4.523 4.320 -0.021 0.000 0.220 176 A C 2.212 179.565 177.584 -0.385 0.000 1.160 176 A CA 1.862 53.629 52.037 -0.449 0.000 0.653 176 A CB -1.560 17.274 19.000 -0.277 0.000 0.801 176 A HN 1.414 nan 8.150 nan 0.000 0.455 177 A N 0.054 122.696 122.820 -0.298 0.000 1.930 177 A HA -0.165 4.143 4.320 -0.021 0.000 0.217 177 A C 1.772 179.232 177.584 -0.208 0.000 1.175 177 A CA 1.647 53.586 52.037 -0.164 0.000 0.627 177 A CB -0.418 18.573 19.000 -0.015 0.000 0.815 177 A HN 0.509 nan 8.150 nan 0.000 0.443 178 D N 0.070 120.229 120.400 -0.400 0.000 2.117 178 D HA -0.096 4.531 4.640 -0.021 0.000 0.198 178 D C 1.914 177.978 176.300 -0.393 0.000 0.982 178 D CA 1.135 54.944 54.000 -0.318 0.000 0.828 178 D CB -0.284 40.201 40.800 -0.525 0.000 0.967 178 D HN 0.518 nan 8.370 nan 0.000 0.464 179 I N 0.988 121.107 120.570 -0.752 0.000 2.163 179 I HA -0.270 3.888 4.170 -0.021 0.000 0.243 179 I C 2.533 178.495 176.117 -0.259 0.000 1.085 179 I CA 0.907 61.715 61.300 -0.820 0.000 1.347 179 I CB -0.194 37.266 38.000 -0.900 0.000 1.044 179 I HN -0.021 nan 8.210 nan 0.000 0.408 180 L N -0.796 120.311 121.223 -0.193 0.000 2.027 180 L HA -0.217 4.111 4.340 -0.021 0.000 0.206 180 L C 2.607 179.497 176.870 0.034 0.000 1.074 180 L CA 1.077 55.881 54.840 -0.060 0.000 0.745 180 L CB -0.426 41.580 42.059 -0.087 0.000 0.898 180 L HN 0.291 nan 8.230 nan 0.000 0.433 181 M N 0.168 119.801 119.600 0.055 0.000 2.117 181 M HA -0.169 4.298 4.480 -0.021 0.000 0.262 181 M C 2.053 178.475 176.300 0.203 0.000 1.065 181 M CA 1.836 57.226 55.300 0.150 0.000 1.114 181 M CB -0.322 32.400 32.600 0.204 0.000 1.361 181 M HN 0.061 nan 8.290 nan 0.000 0.408 182 I N -1.196 119.489 120.570 0.191 0.000 2.252 182 I HA -0.343 3.814 4.170 -0.021 0.000 0.245 182 I C 2.193 178.477 176.117 0.278 0.000 1.102 182 I CA 0.909 62.337 61.300 0.213 0.000 1.385 182 I CB -0.399 37.739 38.000 0.230 0.000 1.064 182 I HN 0.346 nan 8.210 nan 0.000 0.414 183 C N -0.306 119.189 119.300 0.326 0.000 2.440 183 C HA -0.086 4.361 4.460 -0.021 0.000 0.278 183 C C 2.873 177.980 174.990 0.196 0.000 1.295 183 C CA 0.294 59.497 59.018 0.309 0.000 1.738 183 C CB -0.582 27.343 27.740 0.310 0.000 1.987 183 C HN 0.336 nan 8.230 nan 0.000 0.492 184 V N 0.935 120.941 119.914 0.153 0.000 2.295 184 V HA -0.216 3.892 4.120 -0.021 0.000 0.246 184 V C 2.333 178.495 176.094 0.114 0.000 1.049 184 V CA 1.925 64.295 62.300 0.116 0.000 1.024 184 V CB -0.525 31.355 31.823 0.095 0.000 0.648 184 V HN 0.551 nan 8.190 nan 0.000 0.447 185 L N -0.646 120.654 121.223 0.128 0.000 2.191 185 L HA -0.147 4.180 4.340 -0.021 0.000 0.212 185 L C 2.662 179.589 176.870 0.096 0.000 1.103 185 L CA 1.350 56.254 54.840 0.107 0.000 0.769 185 L CB -0.546 41.594 42.059 0.136 0.000 0.908 185 L HN 0.246 nan 8.230 nan 0.000 0.438 186 R N -0.136 120.437 120.500 0.123 0.000 2.189 186 R HA -0.102 4.225 4.340 -0.021 0.000 0.223 186 R C 2.099 178.461 176.300 0.102 0.000 1.092 186 R CA 0.633 56.803 56.100 0.117 0.000 0.989 186 R CB -0.231 30.173 30.300 0.173 0.000 0.876 186 R HN 0.359 nan 8.270 nan 0.000 0.457 187 R N 0.111 120.671 120.500 0.101 0.000 2.341 187 R HA -0.072 4.255 4.340 -0.021 0.000 0.213 187 R C 1.084 177.418 176.300 0.056 0.000 1.082 187 R CA 0.530 56.683 56.100 0.088 0.000 1.017 187 R CB 0.030 30.389 30.300 0.097 0.000 0.860 187 R HN 0.034 nan 8.270 nan 0.000 0.473 188 L N 0.067 121.314 121.223 0.040 0.000 2.640 188 L HA 0.110 4.438 4.340 -0.021 0.000 0.230 188 L C 1.328 178.180 176.870 -0.031 0.000 1.123 188 L CA 0.954 55.794 54.840 0.000 0.000 0.900 188 L CB 0.225 42.287 42.059 0.005 0.000 1.146 188 L HN 0.033 nan 8.230 nan 0.000 0.484 189 E N -1.319 118.881 120.200 -0.000 0.000 2.072 189 E HA -0.187 4.151 4.350 -0.021 0.000 0.191 189 E C 2.078 178.664 176.600 -0.025 0.000 0.985 189 E CA 1.210 57.611 56.400 0.001 0.000 0.801 189 E CB -0.002 29.717 29.700 0.032 0.000 0.750 189 E HN 0.324 nan 8.360 nan 0.000 0.452 190 S N 0.533 116.216 115.700 -0.028 0.000 2.402 190 S HA -0.165 4.292 4.470 -0.021 0.000 0.233 190 S C 1.974 176.466 174.600 -0.181 0.000 1.030 190 S CA 1.651 59.838 58.200 -0.022 0.000 1.003 190 S CB -0.117 63.098 63.200 0.024 0.000 0.813 190 S HN 0.354 nan 8.310 nan 0.000 0.477 191 S N -0.944 114.474 115.700 -0.470 0.000 2.535 191 S HA 0.391 4.849 4.470 -0.021 0.000 0.214 191 S C 1.486 175.865 174.600 -0.370 0.000 0.980 191 S CA 0.824 58.415 58.200 -1.016 0.000 0.907 191 S CB 0.096 62.489 63.200 -1.345 0.000 0.790 191 S HN 0.989 nan 8.310 nan 0.000 0.510 192 G N 1.239 109.949 108.800 -0.150 0.000 2.175 192 G HA2 -0.285 3.663 3.960 -0.021 0.000 0.265 192 G HA3 -0.285 3.663 3.960 -0.021 0.000 0.265 192 G C 0.519 175.412 174.900 -0.012 0.000 0.979 192 G CA 0.509 45.589 45.100 -0.033 0.000 0.663 192 G HN 0.531 nan 8.290 nan 0.000 0.533 193 I N 0.444 120.988 120.570 -0.043 0.000 2.454 193 I HA -0.005 4.152 4.170 -0.021 0.000 0.254 193 I C 2.589 178.765 176.117 0.100 0.000 1.156 193 I CA 1.111 62.410 61.300 -0.002 0.000 1.433 193 I CB -0.126 37.821 38.000 -0.089 0.000 1.082 193 I HN 0.381 nan 8.210 nan 0.000 0.432 194 L N -0.283 120.990 121.223 0.083 0.000 2.622 194 L HA -0.117 4.211 4.340 -0.021 0.000 0.233 194 L C 2.141 179.096 176.870 0.142 0.000 1.156 194 L CA 0.525 55.454 54.840 0.149 0.000 0.866 194 L CB -0.563 41.543 42.059 0.079 0.000 0.980 194 L HN 0.197 nan 8.230 nan 0.000 0.448 195 K N 0.022 120.471 120.400 0.082 0.000 2.211 195 K HA -0.128 4.180 4.320 -0.021 0.000 0.203 195 K C 0.863 177.465 176.600 0.004 0.000 1.050 195 K CA 0.945 57.255 56.287 0.039 0.000 0.945 195 K CB 0.086 32.599 32.500 0.023 0.000 0.732 195 K HN 0.320 nan 8.250 nan 0.000 0.451 196 D N -0.691 119.692 120.400 -0.028 0.000 2.340 196 D HA -0.025 4.603 4.640 -0.021 0.000 0.220 196 D C -0.507 175.541 176.300 -0.421 0.000 1.039 196 D CA 0.578 54.442 54.000 -0.226 0.000 0.866 196 D CB 0.231 40.837 40.800 -0.323 0.000 0.913 196 D HN 0.149 nan 8.370 nan 0.000 0.523 197 Y N -0.088 120.204 120.300 -0.014 0.000 2.749 197 Y HA 0.376 4.909 4.550 -0.029 0.000 0.343 197 Y C 1.576 177.473 175.900 -0.005 0.000 1.015 197 Y CA -0.817 57.277 58.100 -0.010 0.000 1.270 197 Y CB 1.639 40.095 38.460 -0.006 0.000 1.097 197 Y HN -0.172 nan 8.280 nan 0.000 0.571 198 G N 2.024 110.868 108.800 0.073 0.000 2.446 198 G HA2 -0.334 3.614 3.960 -0.021 0.000 0.217 198 G HA3 -0.334 3.614 3.960 -0.021 0.000 0.217 198 G C 1.601 176.531 174.900 0.051 0.000 1.168 198 G CA 1.384 46.509 45.100 0.041 0.000 0.771 198 G HN 0.625 nan 8.290 nan 0.000 0.551 199 N N 0.709 119.441 118.700 0.053 0.000 2.188 199 N HA -0.044 4.683 4.740 -0.021 0.000 0.184 199 N C 1.936 177.491 175.510 0.076 0.000 1.018 199 N CA 0.973 54.042 53.050 0.033 0.000 0.858 199 N CB -0.759 37.723 38.487 -0.008 0.000 0.989 199 N HN 0.215 nan 8.380 nan 0.000 0.426 200 L N 0.210 121.497 121.223 0.106 0.000 2.141 200 L HA 0.068 4.395 4.340 -0.021 0.000 0.209 200 L C 2.343 179.318 176.870 0.174 0.000 1.094 200 L CA 0.792 55.717 54.840 0.142 0.000 0.763 200 L CB -1.234 40.873 42.059 0.081 0.000 0.908 200 L HN 0.204 nan 8.230 nan 0.000 0.437 201 L N -0.546 120.752 121.223 0.124 0.000 2.027 201 L HA -0.074 4.253 4.340 -0.021 0.000 0.206 201 L C 2.498 179.399 176.870 0.051 0.000 1.074 201 L CA 1.952 56.840 54.840 0.080 0.000 0.745 201 L CB -0.849 41.246 42.059 0.061 0.000 0.898 201 L HN 0.180 nan 8.230 nan 0.000 0.433 202 A N -1.445 121.404 122.820 0.047 0.000 1.933 202 A HA -0.287 4.021 4.320 -0.021 0.000 0.218 202 A C 2.290 179.887 177.584 0.022 0.000 1.175 202 A CA 1.780 53.823 52.037 0.009 0.000 0.628 202 A CB -1.190 17.805 19.000 -0.009 0.000 0.814 202 A HN 0.647 nan 8.150 nan 0.000 0.444 203 Y N 0.669 120.938 120.300 -0.052 0.000 2.128 203 Y HA -0.194 4.348 4.550 -0.015 0.000 0.284 203 Y C 2.308 178.238 175.900 0.049 0.000 1.154 203 Y CA 1.932 60.014 58.100 -0.031 0.000 1.149 203 Y CB -0.542 37.915 38.460 -0.005 0.000 0.976 203 Y HN 0.055 nan 8.280 nan 0.000 0.505 204 V N 0.806 120.680 119.914 -0.067 0.000 2.287 204 V HA -0.277 3.831 4.120 -0.021 0.000 0.248 204 V C 2.406 178.390 176.094 -0.183 0.000 1.053 204 V CA 2.258 64.473 62.300 -0.142 0.000 1.027 204 V CB -0.601 31.205 31.823 -0.029 0.000 0.646 204 V HN 0.379 nan 8.190 nan 0.000 0.447 205 E N -0.058 120.061 120.200 -0.135 0.000 2.085 205 E HA -0.236 4.101 4.350 -0.021 0.000 0.194 205 E C 2.303 178.805 176.600 -0.164 0.000 0.994 205 E CA 1.181 57.483 56.400 -0.162 0.000 0.801 205 E CB -0.361 29.274 29.700 -0.108 0.000 0.743 205 E HN 0.481 nan 8.360 nan 0.000 0.453 206 R N -0.015 120.410 120.500 -0.125 0.000 2.091 206 R HA -0.113 4.214 4.340 -0.021 0.000 0.238 206 R C 2.385 178.735 176.300 0.083 0.000 1.136 206 R CA 1.642 57.691 56.100 -0.085 0.000 0.959 206 R CB -0.603 29.551 30.300 -0.244 0.000 0.856 206 R HN 0.268 nan 8.270 nan 0.000 0.437 207 G N 0.169 109.032 108.800 0.104 0.000 2.408 207 G HA2 -0.216 3.732 3.960 -0.021 0.000 0.217 207 G HA3 -0.216 3.732 3.960 -0.021 0.000 0.217 207 G C 1.103 175.828 174.900 -0.292 0.000 1.150 207 G CA 0.482 45.719 45.100 0.229 0.000 0.776 207 G HN 0.252 nan 8.290 nan 0.000 0.542 208 K N 0.565 120.579 120.400 -0.643 0.000 2.155 208 K HA 0.105 4.412 4.320 -0.021 0.000 0.203 208 K C 2.729 179.006 176.600 -0.539 0.000 1.052 208 K CA 0.775 56.358 56.287 -1.173 0.000 0.948 208 K CB -0.086 31.831 32.500 -0.971 0.000 0.728 208 K HN 0.268 nan 8.250 nan 0.000 0.448 209 A N 1.623 124.272 122.820 -0.286 0.000 2.172 209 A HA -0.070 4.237 4.320 -0.021 0.000 0.216 209 A C 0.718 178.251 177.584 -0.085 0.000 1.154 209 A CA 0.398 52.346 52.037 -0.147 0.000 0.701 209 A CB -0.194 18.747 19.000 -0.098 0.000 0.789 209 A HN 0.164 nan 8.150 nan 0.000 0.465 210 R N 0.303 120.753 120.500 -0.082 0.000 2.389 210 R HA 0.186 4.514 4.340 -0.021 0.000 0.295 210 R C -1.631 174.662 176.300 -0.012 0.000 1.075 210 R CA -1.601 54.477 56.100 -0.036 0.000 1.005 210 R CB 0.492 30.767 30.300 -0.042 0.000 0.987 210 R HN 0.148 nan 8.270 nan 0.000 0.452 211 P HA -0.220 nan 4.420 nan 0.000 0.218 211 P C 0.821 178.137 177.300 0.028 0.000 1.148 211 P CA 1.357 64.465 63.100 0.013 0.000 0.822 211 P CB 0.168 31.877 31.700 0.014 0.000 0.784 212 A N -0.692 122.162 122.820 0.057 0.000 1.933 212 A HA -0.183 4.125 4.320 -0.021 0.000 0.218 212 A C 2.157 179.722 177.584 -0.033 0.000 1.175 212 A CA 1.285 53.385 52.037 0.105 0.000 0.628 212 A CB -1.776 17.377 19.000 0.255 0.000 0.814 212 A HN 0.163 nan 8.150 nan 0.000 0.444 213 F N 0.811 120.493 119.950 -0.447 0.000 2.075 213 F HA -0.171 4.345 4.527 -0.018 0.000 0.297 213 F C 2.199 177.793 175.800 -0.344 0.000 1.113 213 F CA 2.232 59.707 58.000 -0.875 0.000 1.218 213 F CB -0.145 38.161 39.000 -1.156 0.000 0.984 213 F HN 0.107 nan 8.300 nan 0.000 0.472 214 K N -0.018 120.402 120.400 0.033 0.000 2.103 214 K HA -0.195 4.112 4.320 -0.021 0.000 0.207 214 K C 2.217 178.829 176.600 0.021 0.000 1.048 214 K CA 1.688 58.005 56.287 0.049 0.000 0.930 214 K CB -0.272 32.254 32.500 0.043 0.000 0.716 214 K HN 0.304 nan 8.250 nan 0.000 0.444 215 R N 0.297 120.797 120.500 0.001 0.000 2.075 215 R HA -0.082 4.245 4.340 -0.021 0.000 0.232 215 R C 2.411 178.718 176.300 0.010 0.000 1.126 215 R CA 1.276 57.389 56.100 0.021 0.000 0.963 215 R CB -0.292 30.032 30.300 0.041 0.000 0.858 215 R HN 0.196 nan 8.270 nan 0.000 0.435 216 A N 0.461 123.253 122.820 -0.046 0.000 1.898 216 A HA -0.171 4.136 4.320 -0.021 0.000 0.216 216 A C 1.948 179.449 177.584 -0.138 0.000 1.181 216 A CA 0.952 52.950 52.037 -0.065 0.000 0.620 216 A CB -0.609 18.322 19.000 -0.116 0.000 0.819 216 A HN 0.347 nan 8.150 nan 0.000 0.442 217 F N 1.224 120.932 119.950 -0.404 0.000 2.095 217 F HA -0.219 4.295 4.527 -0.020 0.000 0.298 217 F C 1.833 177.552 175.800 -0.136 0.000 1.104 217 F CA 2.194 59.988 58.000 -0.344 0.000 1.232 217 F CB -0.105 38.652 39.000 -0.406 0.000 0.987 217 F HN 0.239 nan 8.300 nan 0.000 0.475 218 D N 0.392 120.874 120.400 0.137 0.000 2.123 218 D HA -0.176 4.451 4.640 -0.021 0.000 0.196 218 D C 2.315 178.613 176.300 -0.004 0.000 0.992 218 D CA 1.512 55.569 54.000 0.094 0.000 0.833 218 D CB -0.716 40.139 40.800 0.092 0.000 0.954 218 D HN 0.381 nan 8.370 nan 0.000 0.455 219 A N 0.651 123.462 122.820 -0.016 0.000 1.969 219 A HA -0.176 4.132 4.320 -0.021 0.000 0.218 219 A C 2.079 179.644 177.584 -0.032 0.000 1.169 219 A CA 1.281 53.310 52.037 -0.013 0.000 0.635 219 A CB -0.429 18.580 19.000 0.015 0.000 0.810 219 A HN 0.121 nan 8.150 nan 0.000 0.445 220 Q N -0.331 119.410 119.800 -0.099 0.000 2.046 220 Q HA -0.141 4.186 4.340 -0.021 0.000 0.200 220 Q C 1.971 177.885 176.000 -0.143 0.000 0.975 220 Q CA 1.698 57.415 55.803 -0.143 0.000 0.836 220 Q CB -0.415 28.158 28.738 -0.275 0.000 0.896 220 Q HN 0.497 nan 8.270 nan 0.000 0.428 221 L N 1.067 122.156 121.223 -0.224 0.000 2.131 221 L HA -0.008 4.319 4.340 -0.021 0.000 0.210 221 L C 2.211 179.111 176.870 0.049 0.000 1.092 221 L CA 2.086 56.866 54.840 -0.100 0.000 0.759 221 L CB -0.916 41.077 42.059 -0.112 0.000 0.903 221 L HN 0.218 nan 8.230 nan 0.000 0.435 222 A N -1.654 121.176 122.820 0.016 0.000 2.066 222 A HA -0.055 4.252 4.320 -0.021 0.000 0.218 222 A C 2.231 179.834 177.584 0.032 0.000 1.157 222 A CA 1.412 53.464 52.037 0.024 0.000 0.670 222 A CB -0.732 18.274 19.000 0.009 0.000 0.804 222 A HN 0.279 nan 8.150 nan 0.000 0.453 223 V N -1.356 118.588 119.914 0.049 0.000 2.379 223 V HA -0.210 3.898 4.120 -0.021 0.000 0.245 223 V C 2.198 178.360 176.094 0.114 0.000 1.044 223 V CA 1.960 64.302 62.300 0.071 0.000 1.036 223 V CB -0.829 31.040 31.823 0.077 0.000 0.664 223 V HN 0.701 nan 8.190 nan 0.000 0.453 224 F N 1.686 121.624 119.950 -0.020 0.000 2.171 224 F HA -0.237 4.278 4.527 -0.020 0.000 0.300 224 F C 2.602 178.401 175.800 -0.003 0.000 1.090 224 F CA 1.884 59.878 58.000 -0.011 0.000 1.293 224 F CB -0.161 38.822 39.000 -0.029 0.000 1.013 224 F HN 0.324 nan 8.300 nan 0.000 0.486 225 T N -1.762 112.713 114.554 -0.132 0.000 2.995 225 T HA 0.061 4.398 4.350 -0.021 0.000 0.269 225 T C 1.977 176.587 174.700 -0.150 0.000 1.091 225 T CA 0.636 62.609 62.100 -0.211 0.000 1.128 225 T CB -0.640 68.182 68.868 -0.076 0.000 0.891 225 T HN 0.267 nan 8.240 nan 0.000 0.492 226 A N 1.672 124.444 122.820 -0.081 0.000 1.969 226 A HA 0.600 4.908 4.320 -0.021 0.000 0.218 226 A C 1.625 179.172 177.584 -0.062 0.000 1.169 226 A CA 0.891 52.898 52.037 -0.051 0.000 0.635 226 A CB -0.781 18.210 19.000 -0.015 0.000 0.810 226 A HN 0.815 nan 8.150 nan 0.000 0.445 227 A N 0.000 122.772 122.820 -0.079 0.000 2.254 227 A HA 0.000 4.307 4.320 -0.021 0.000 0.244 227 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 227 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 227 A HN 0.000 nan 8.150 nan 0.000 0.486