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 3esb_1_A DATA FIRST_RESID 16 DATA SEQUENCE GRTTRDDLIN GNSAScADVI FIYARGSTET GNLGTLGPSI ASNLESAFGK DATA SEQUENCE DGVWIQGVGG AYRATLGDNA LPRGTSSAAI REMLGLFQQA NTKcPDATLI DATA SEQUENCE AGGYSQGAAL AAASIEDLDS AIRDKIAGTV LFGYTKNLQN RGRIPNYPAD DATA SEQUENCE RTKVFcKTGD LVcTGSLIVA APHLAYGPDA RGPAPEFLIE KVRAVRGSA 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 16 G C 0.000 174.892 174.900 -0.014 0.000 0.946 16 G CA 0.000 45.090 45.100 -0.018 0.000 0.502 17 R N 0.669 121.165 120.500 -0.006 0.000 2.486 17 R HA 0.547 4.886 4.340 -0.002 0.000 0.286 17 R C 1.460 177.760 176.300 -0.000 0.000 0.999 17 R CA 0.146 56.244 56.100 -0.003 0.000 0.993 17 R CB 1.258 31.559 30.300 0.002 0.000 1.084 17 R HN 0.286 nan 8.270 nan 0.000 0.487 18 T N -1.864 112.692 114.554 0.002 0.000 3.129 18 T HA 0.116 4.465 4.350 -0.002 0.000 0.251 18 T C 0.214 174.927 174.700 0.022 0.000 1.117 18 T CA 0.145 62.251 62.100 0.011 0.000 1.034 18 T CB 0.129 69.004 68.868 0.012 0.000 0.968 18 T HN 0.401 nan 8.240 nan 0.000 0.526 19 T N 2.923 117.486 114.554 0.015 0.000 2.890 19 T HA 0.573 4.922 4.350 -0.002 0.000 0.295 19 T C -0.829 173.877 174.700 0.011 0.000 0.993 19 T CA -0.838 61.271 62.100 0.015 0.000 0.979 19 T CB 1.435 70.306 68.868 0.005 0.000 0.967 19 T HN 0.034 nan 8.240 nan 0.000 0.441 20 R N 2.524 123.034 120.500 0.016 0.000 2.502 20 R HA 0.365 4.704 4.340 -0.002 0.000 0.300 20 R C -1.144 175.148 176.300 -0.013 0.000 0.984 20 R CA -0.616 55.490 56.100 0.010 0.000 0.882 20 R CB 1.664 31.988 30.300 0.041 0.000 1.180 20 R HN 0.572 nan 8.270 nan 0.000 0.444 21 D N 1.760 122.131 120.400 -0.047 0.000 2.980 21 D HA 0.109 4.748 4.640 -0.002 0.000 0.333 21 D C -0.122 176.078 176.300 -0.166 0.000 1.356 21 D CA -0.163 53.784 54.000 -0.088 0.000 0.847 21 D CB 0.844 41.595 40.800 -0.081 0.000 1.122 21 D HN 0.307 nan 8.370 nan 0.000 0.475 22 D N 0.318 120.613 120.400 -0.175 0.000 2.183 22 D HA -0.098 4.540 4.640 -0.002 0.000 0.203 22 D C 2.082 177.932 176.300 -0.750 0.000 0.969 22 D CA 0.299 54.079 54.000 -0.367 0.000 0.842 22 D CB 0.415 41.108 40.800 -0.178 0.000 0.957 22 D HN 0.234 nan 8.370 nan 0.000 0.484 23 L N 0.540 121.503 121.223 -0.433 0.000 2.056 23 L HA -0.016 4.322 4.340 -0.002 0.000 0.207 23 L C 2.013 178.633 176.870 -0.417 0.000 1.078 23 L CA 1.306 55.888 54.840 -0.429 0.000 0.749 23 L CB -0.358 41.673 42.059 -0.047 0.000 0.901 23 L HN -0.048 nan 8.230 nan 0.000 0.433 24 I N 0.047 120.456 120.570 -0.269 0.000 2.202 24 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 24 I C 1.136 177.123 176.117 -0.218 0.000 1.091 24 I CA 1.113 62.301 61.300 -0.187 0.000 1.368 24 I CB -0.355 37.570 38.000 -0.124 0.000 1.058 24 I HN 0.355 nan 8.210 nan 0.000 0.410 25 N N 1.113 119.654 118.700 -0.266 0.000 2.370 25 N HA 0.074 4.813 4.740 -0.002 0.000 0.198 25 N C 0.518 175.801 175.510 -0.378 0.000 1.156 25 N CA 0.138 53.040 53.050 -0.246 0.000 0.839 25 N CB -0.099 38.277 38.487 -0.185 0.000 0.989 25 N HN 0.209 nan 8.380 nan 0.000 0.468 26 G N 0.363 108.769 108.800 -0.657 0.000 2.544 26 G HA2 0.103 4.062 3.960 -0.002 0.000 0.242 26 G HA3 0.103 4.062 3.960 -0.002 0.000 0.242 26 G C -0.053 174.630 174.900 -0.363 0.000 1.247 26 G CA -0.474 43.955 45.100 -1.118 0.000 0.840 26 G HN 0.188 nan 8.290 nan 0.000 0.578 27 N N 1.141 119.873 118.700 0.052 0.000 2.446 27 N HA 0.097 4.836 4.740 -0.002 0.000 0.265 27 N C 0.780 176.501 175.510 0.350 0.000 0.975 27 N CA -0.415 52.754 53.050 0.198 0.000 0.928 27 N CB 1.938 40.533 38.487 0.180 0.000 1.160 27 N HN 0.421 nan 8.380 nan 0.000 0.495 28 S N 2.088 117.924 115.700 0.226 0.000 2.440 28 S HA -0.162 4.307 4.470 -0.002 0.000 0.238 28 S C 1.666 176.342 174.600 0.126 0.000 1.010 28 S CA 1.607 59.920 58.200 0.188 0.000 0.972 28 S CB 0.096 63.365 63.200 0.116 0.000 0.774 28 S HN 0.713 nan 8.310 nan 0.000 0.501 29 A N 0.315 123.203 122.820 0.113 0.000 2.044 29 A HA 0.243 4.562 4.320 -0.002 0.000 0.213 29 A C 1.381 179.008 177.584 0.073 0.000 1.169 29 A CA 0.764 52.845 52.037 0.074 0.000 0.724 29 A CB -0.072 18.963 19.000 0.059 0.000 0.840 29 A HN 0.628 nan 8.150 nan 0.000 0.463 30 S N -0.661 115.113 115.700 0.122 0.000 2.222 30 S HA 0.375 4.844 4.470 -0.002 0.000 0.173 30 S C -0.210 174.459 174.600 0.115 0.000 1.466 30 S CA -0.687 57.580 58.200 0.111 0.000 1.184 30 S CB -0.902 62.376 63.200 0.130 0.000 1.168 30 S HN 0.266 nan 8.310 nan 0.000 0.475 31 c N 2.819 121.394 118.600 -0.042 0.000 2.657 31 c HA 0.583 5.152 4.570 -0.002 0.000 0.420 31 c C 1.511 175.250 174.090 -0.585 0.000 1.323 31 c CA 0.003 56.104 56.329 -0.381 0.000 1.894 31 c CB -0.952 41.389 42.510 -0.281 0.000 2.681 31 c HN 0.934 nan 8.230 nan 0.000 0.613 32 A N 3.338 125.398 122.820 -1.266 0.000 2.296 32 A HA 0.289 4.608 4.320 -0.002 0.000 0.264 32 A C 0.947 178.180 177.584 -0.586 0.000 1.097 32 A CA -0.059 51.411 52.037 -0.945 0.000 0.811 32 A CB 0.274 18.449 19.000 -1.375 0.000 1.072 32 A HN 0.906 nan 8.150 nan 0.000 0.495 33 D N -0.900 119.267 120.400 -0.388 0.000 2.388 33 D HA 0.172 4.811 4.640 -0.002 0.000 0.208 33 D C -0.294 175.820 176.300 -0.312 0.000 1.035 33 D CA 0.893 54.718 54.000 -0.291 0.000 0.875 33 D CB 0.617 41.290 40.800 -0.211 0.000 0.984 33 D HN 0.168 nan 8.370 nan 0.000 0.508 34 V N 1.829 121.531 119.914 -0.355 0.000 2.709 34 V HA 0.404 4.523 4.120 -0.002 0.000 0.308 34 V C -0.375 175.632 176.094 -0.146 0.000 1.062 34 V CA -0.721 61.379 62.300 -0.335 0.000 0.901 34 V CB 2.825 34.226 31.823 -0.703 0.000 1.003 34 V HN -0.100 nan 8.190 nan 0.000 0.425 35 I N 4.703 125.268 120.570 -0.009 0.000 2.418 35 I HA 0.444 4.613 4.170 -0.002 0.000 0.287 35 I C -1.312 174.958 176.117 0.255 0.000 1.008 35 I CA -0.441 60.956 61.300 0.160 0.000 1.104 35 I CB 1.868 39.977 38.000 0.182 0.000 1.264 35 I HN 0.506 nan 8.210 nan 0.000 0.438 36 F N 8.206 128.227 119.950 0.117 0.000 2.402 36 F HA 0.614 5.139 4.527 -0.003 0.000 0.355 36 F C -0.694 175.169 175.800 0.105 0.000 1.123 36 F CA -1.085 56.990 58.000 0.126 0.000 1.021 36 F CB 0.840 39.925 39.000 0.143 0.000 1.160 36 F HN 0.195 nan 8.300 nan 0.000 0.451 37 I N 7.628 128.017 120.570 -0.302 0.000 2.382 37 I HA 0.257 4.426 4.170 -0.002 0.000 0.286 37 I C -1.509 174.259 176.117 -0.581 0.000 1.002 37 I CA -0.922 60.112 61.300 -0.442 0.000 1.135 37 I CB 1.458 39.132 38.000 -0.544 0.000 1.288 37 I HN 0.539 nan 8.210 nan 0.000 0.448 38 Y N 6.038 125.957 120.300 -0.635 0.000 2.391 38 Y HA 0.748 5.297 4.550 -0.002 0.000 0.341 38 Y C -0.664 175.117 175.900 -0.198 0.000 0.965 38 Y CA -0.822 56.986 58.100 -0.486 0.000 1.067 38 Y CB 1.784 39.918 38.460 -0.543 0.000 1.199 38 Y HN 0.580 nan 8.280 nan 0.000 0.450 39 A N 7.630 129.986 122.820 -0.773 0.000 2.271 39 A HA 0.575 4.894 4.320 -0.002 0.000 0.317 39 A C -0.417 176.900 177.584 -0.446 0.000 1.245 39 A CA -0.951 50.811 52.037 -0.458 0.000 0.857 39 A CB 0.359 19.085 19.000 -0.457 0.000 1.175 39 A HN 0.911 nan 8.150 nan 0.000 0.512 40 R N 2.123 122.667 120.500 0.073 0.000 2.738 40 R HA 0.526 4.865 4.340 -0.002 0.000 0.275 40 R C 0.463 176.910 176.300 0.245 0.000 1.121 40 R CA 0.132 56.388 56.100 0.260 0.000 1.207 40 R CB 0.262 30.738 30.300 0.293 0.000 1.141 40 R HN 0.588 nan 8.270 nan 0.000 0.571 41 G N 0.031 108.977 108.800 0.243 0.000 2.547 41 G HA2 0.225 4.184 3.960 -0.002 0.000 0.291 41 G HA3 0.225 4.184 3.960 -0.002 0.000 0.291 41 G C -0.783 174.150 174.900 0.056 0.000 1.211 41 G CA -1.029 44.100 45.100 0.049 0.000 0.950 41 G HN 0.594 nan 8.290 nan 0.000 0.504 42 S N -0.319 115.387 115.700 0.010 0.000 2.558 42 S HA 0.259 4.728 4.470 -0.002 0.000 0.293 42 S C 1.489 176.090 174.600 0.002 0.000 1.292 42 S CA 1.002 59.197 58.200 -0.008 0.000 1.063 42 S CB 0.717 63.916 63.200 -0.002 0.000 0.831 42 S HN 1.917 nan 8.310 nan 0.000 0.499 43 T N -1.033 113.501 114.554 -0.034 0.000 7.578 43 T HA -0.255 4.094 4.350 -0.002 0.000 0.299 43 T C -0.115 174.588 174.700 0.004 0.000 2.097 43 T CA 1.532 63.621 62.100 -0.018 0.000 3.248 43 T CB -2.084 66.787 68.868 0.006 0.000 2.014 43 T HN 0.748 nan 8.240 nan 0.000 1.198 44 E N 2.204 122.417 120.200 0.021 0.000 2.390 44 E HA 0.419 4.767 4.350 -0.002 0.000 0.261 44 E C 1.093 177.710 176.600 0.029 0.000 1.076 44 E CA 0.199 56.634 56.400 0.058 0.000 0.905 44 E CB 0.818 30.595 29.700 0.128 0.000 0.984 44 E HN 0.685 nan 8.360 nan 0.000 0.427 45 T N -0.527 114.049 114.554 0.036 0.000 2.860 45 T HA 0.413 4.762 4.350 -0.002 0.000 0.299 45 T C 0.954 175.670 174.700 0.026 0.000 1.045 45 T CA -0.199 61.913 62.100 0.020 0.000 1.071 45 T CB 1.092 69.970 68.868 0.016 0.000 0.985 45 T HN 0.755 nan 8.240 nan 0.000 0.537 46 G N 3.094 111.901 108.800 0.013 0.000 2.582 46 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.288 46 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.288 46 G C 0.343 175.259 174.900 0.027 0.000 1.247 46 G CA 0.482 45.593 45.100 0.017 0.000 0.972 46 G HN 1.555 nan 8.290 nan 0.000 0.557 47 N N -0.007 118.723 118.700 0.050 0.000 2.177 47 N HA 0.369 5.108 4.740 -0.002 0.000 0.218 47 N C 1.351 176.957 175.510 0.161 0.000 1.182 47 N CA 0.788 53.889 53.050 0.086 0.000 0.882 47 N CB 0.414 38.939 38.487 0.063 0.000 1.052 47 N HN 0.570 nan 8.380 nan 0.000 0.519 48 L N -1.479 119.836 121.223 0.154 0.000 2.840 48 L HA 0.431 4.770 4.340 -0.002 0.000 0.249 48 L C 1.140 178.137 176.870 0.211 0.000 1.119 48 L CA 0.211 55.178 54.840 0.212 0.000 0.930 48 L CB 0.061 42.154 42.059 0.058 0.000 1.295 48 L HN 0.297 nan 8.230 nan 0.000 0.534 49 G N 1.496 110.382 108.800 0.142 0.000 2.552 49 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.265 49 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.265 49 G C 0.821 175.751 174.900 0.050 0.000 1.234 49 G CA 0.612 45.788 45.100 0.126 0.000 0.944 49 G HN 0.270 nan 8.290 nan 0.000 0.568 50 T N -1.004 113.569 114.554 0.031 0.000 2.942 50 T HA 0.233 4.582 4.350 -0.002 0.000 0.265 50 T C 2.453 177.060 174.700 -0.155 0.000 1.062 50 T CA 1.877 63.941 62.100 -0.061 0.000 1.139 50 T CB -0.052 68.766 68.868 -0.083 0.000 0.883 50 T HN 0.556 nan 8.240 nan 0.000 0.468 51 L N 0.366 121.465 121.223 -0.207 0.000 2.357 51 L HA 0.373 4.712 4.340 -0.002 0.000 0.211 51 L C 3.098 179.722 176.870 -0.410 0.000 1.075 51 L CA 0.553 55.172 54.840 -0.370 0.000 0.830 51 L CB -0.922 40.785 42.059 -0.587 0.000 0.996 51 L HN 0.397 nan 8.230 nan 0.000 0.467 52 G N 1.829 110.327 108.800 -0.504 0.000 2.529 52 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.219 52 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.219 52 G C -0.693 174.052 174.900 -0.260 0.000 1.177 52 G CA 1.002 45.694 45.100 -0.679 0.000 0.773 52 G HN 0.290 nan 8.290 nan 0.000 0.573 53 P HA -0.038 nan 4.420 nan 0.000 0.216 53 P C 2.230 179.476 177.300 -0.091 0.000 1.150 53 P CA 1.705 64.755 63.100 -0.083 0.000 0.837 53 P CB -0.094 31.568 31.700 -0.064 0.000 0.786 54 S N -0.733 114.889 115.700 -0.130 0.000 2.382 54 S HA -0.107 4.362 4.470 -0.002 0.000 0.228 54 S C 1.852 176.383 174.600 -0.115 0.000 1.027 54 S CA 1.099 59.226 58.200 -0.122 0.000 0.991 54 S CB -1.038 62.071 63.200 -0.152 0.000 0.823 54 S HN 0.153 nan 8.310 nan 0.000 0.469 55 I N 1.636 122.125 120.570 -0.134 0.000 2.286 55 I HA -0.130 4.038 4.170 -0.002 0.000 0.245 55 I C 2.715 178.738 176.117 -0.157 0.000 1.104 55 I CA 0.928 62.149 61.300 -0.132 0.000 1.397 55 I CB -0.601 37.337 38.000 -0.103 0.000 1.072 55 I HN 0.244 nan 8.210 nan 0.000 0.417 56 A N 1.349 124.119 122.820 -0.083 0.000 1.845 56 A HA -0.259 4.059 4.320 -0.002 0.000 0.215 56 A C 2.569 180.142 177.584 -0.019 0.000 1.195 56 A CA 2.552 54.580 52.037 -0.015 0.000 0.616 56 A CB -1.150 17.890 19.000 0.066 0.000 0.832 56 A HN 0.504 nan 8.150 nan 0.000 0.443 57 S N 0.257 115.941 115.700 -0.026 0.000 2.380 57 S HA -0.291 4.178 4.470 -0.002 0.000 0.229 57 S C 1.908 176.484 174.600 -0.040 0.000 1.043 57 S CA 1.758 59.943 58.200 -0.025 0.000 1.038 57 S CB -0.905 62.276 63.200 -0.032 0.000 0.872 57 S HN 0.653 nan 8.310 nan 0.000 0.456 58 N N 0.703 119.364 118.700 -0.064 0.000 2.188 58 N HA -0.048 4.691 4.740 -0.002 0.000 0.184 58 N C 1.651 177.098 175.510 -0.104 0.000 1.018 58 N CA 1.291 54.293 53.050 -0.081 0.000 0.858 58 N CB -0.286 38.151 38.487 -0.083 0.000 0.989 58 N HN 0.309 nan 8.380 nan 0.000 0.426 59 L N 2.081 123.252 121.223 -0.088 0.000 2.046 59 L HA -0.088 4.250 4.340 -0.002 0.000 0.208 59 L C 2.174 179.071 176.870 0.044 0.000 1.077 59 L CA 1.469 56.292 54.840 -0.028 0.000 0.747 59 L CB -0.935 41.132 42.059 0.013 0.000 0.896 59 L HN 0.157 nan 8.230 nan 0.000 0.432 60 E N -0.891 119.337 120.200 0.048 0.000 2.058 60 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 60 E C 2.252 178.860 176.600 0.012 0.000 0.997 60 E CA 1.733 58.172 56.400 0.064 0.000 0.801 60 E CB -0.196 29.535 29.700 0.052 0.000 0.746 60 E HN 0.592 nan 8.360 nan 0.000 0.450 61 S N 0.692 116.370 115.700 -0.037 0.000 2.399 61 S HA -0.124 4.344 4.470 -0.002 0.000 0.231 61 S C 2.151 176.683 174.600 -0.113 0.000 1.022 61 S CA 1.010 59.174 58.200 -0.059 0.000 0.983 61 S CB -0.142 63.022 63.200 -0.061 0.000 0.803 61 S HN 0.288 nan 8.310 nan 0.000 0.480 62 A N 0.425 123.113 122.820 -0.220 0.000 1.930 62 A HA 0.335 4.654 4.320 -0.002 0.000 0.215 62 A C 1.622 178.940 177.584 -0.445 0.000 1.176 62 A CA 0.845 52.635 52.037 -0.411 0.000 0.632 62 A CB -0.598 18.002 19.000 -0.665 0.000 0.819 62 A HN 0.575 nan 8.150 nan 0.000 0.445 63 F N -0.680 119.255 119.950 -0.025 0.000 2.721 63 F HA 0.440 4.965 4.527 -0.003 0.000 0.301 63 F C 1.376 177.167 175.800 -0.015 0.000 1.096 63 F CA 0.162 58.148 58.000 -0.023 0.000 1.308 63 F CB -0.162 38.823 39.000 -0.025 0.000 1.086 63 F HN 0.383 nan 8.300 nan 0.000 0.587 64 G N 0.788 109.657 108.800 0.116 0.000 2.705 64 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.686 64 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.686 64 G C 0.435 175.394 174.900 0.099 0.000 1.285 64 G CA -0.275 44.874 45.100 0.081 0.000 0.800 64 G HN 0.226 nan 8.290 nan 0.000 0.611 65 K N -0.514 119.931 120.400 0.075 0.000 2.280 65 K HA -0.047 4.272 4.320 -0.002 0.000 0.202 65 K C 1.313 177.978 176.600 0.107 0.000 1.047 65 K CA 1.757 58.096 56.287 0.086 0.000 0.942 65 K CB 0.049 32.589 32.500 0.066 0.000 0.739 65 K HN 0.482 nan 8.250 nan 0.000 0.457 66 D N -1.427 119.027 120.400 0.089 0.000 2.369 66 D HA 0.043 4.682 4.640 -0.002 0.000 0.211 66 D C 1.240 177.560 176.300 0.032 0.000 1.077 66 D CA 0.219 54.268 54.000 0.082 0.000 0.842 66 D CB 0.933 41.771 40.800 0.063 0.000 0.947 66 D HN 0.326 nan 8.370 nan 0.000 0.509 67 G N 0.462 109.296 108.800 0.058 0.000 2.712 67 G HA2 0.087 4.045 3.960 -0.002 0.000 0.212 67 G HA3 0.087 4.045 3.960 -0.002 0.000 0.212 67 G C 0.526 175.389 174.900 -0.061 0.000 1.142 67 G CA 0.247 45.362 45.100 0.025 0.000 0.789 67 G HN 0.160 nan 8.290 nan 0.000 0.535 68 V N 0.484 120.408 119.914 0.017 0.000 2.612 68 V HA 0.546 4.665 4.120 -0.002 0.000 0.301 68 V C -1.617 174.601 176.094 0.207 0.000 1.059 68 V CA -1.351 60.971 62.300 0.037 0.000 0.886 68 V CB 1.479 33.383 31.823 0.135 0.000 1.007 68 V HN 0.171 nan 8.190 nan 0.000 0.426 69 W N 6.764 128.088 121.300 0.041 0.000 2.322 69 W HA 0.544 5.204 4.660 0.001 0.000 0.307 69 W C -0.161 176.423 176.519 0.108 0.000 1.220 69 W CA -1.183 56.197 57.345 0.058 0.000 1.210 69 W CB 1.079 30.559 29.460 0.035 0.000 1.223 69 W HN 0.293 nan 8.180 nan 0.000 0.511 70 I N 3.897 124.657 120.570 0.316 0.000 2.321 70 I HA 0.132 4.301 4.170 -0.002 0.000 0.291 70 I C -0.187 176.019 176.117 0.147 0.000 0.998 70 I CA -0.900 60.569 61.300 0.281 0.000 1.227 70 I CB 1.179 39.336 38.000 0.263 0.000 1.368 70 I HN 0.282 nan 8.210 nan 0.000 0.466 71 Q N 4.708 124.563 119.800 0.090 0.000 2.303 71 Q HA 0.589 4.928 4.340 -0.002 0.000 0.267 71 Q C -0.349 175.616 176.000 -0.057 0.000 1.011 71 Q CA -0.360 55.437 55.803 -0.010 0.000 0.740 71 Q CB 1.889 30.602 28.738 -0.042 0.000 1.250 71 Q HN 0.827 nan 8.270 nan 0.000 0.458 72 G N 1.628 110.426 108.800 -0.002 0.000 2.503 72 G HA2 0.398 4.357 3.960 -0.002 0.000 0.257 72 G HA3 0.398 4.357 3.960 -0.002 0.000 0.257 72 G C -0.678 174.216 174.900 -0.010 0.000 1.214 72 G CA -0.497 44.624 45.100 0.035 0.000 0.839 72 G HN 0.513 nan 8.290 nan 0.000 0.559 73 V N 2.596 122.507 119.914 -0.004 0.000 2.370 73 V HA 0.448 4.566 4.120 -0.002 0.000 0.257 73 V C 1.157 177.332 176.094 0.135 0.000 1.064 73 V CA 0.451 62.752 62.300 0.002 0.000 0.975 73 V CB 0.090 31.859 31.823 -0.090 0.000 1.067 73 V HN 0.933 nan 8.190 nan 0.000 0.485 74 G N 2.851 111.693 108.800 0.070 0.000 3.271 74 G HA2 0.683 4.642 3.960 -0.002 0.000 0.174 74 G HA3 0.683 4.642 3.960 -0.002 0.000 0.174 74 G C 0.743 175.680 174.900 0.062 0.000 1.385 74 G CA 0.285 45.424 45.100 0.065 0.000 0.979 74 G HN 1.199 nan 8.290 nan 0.000 0.610 75 G N -0.021 108.792 108.800 0.023 0.000 2.629 75 G HA2 0.021 3.980 3.960 -0.002 0.000 0.313 75 G HA3 0.021 3.980 3.960 -0.002 0.000 0.313 75 G C 1.594 176.512 174.900 0.029 0.000 1.217 75 G CA 2.109 47.220 45.100 0.018 0.000 0.994 75 G HN 1.765 nan 8.290 nan 0.000 0.549 76 A N -1.056 121.790 122.820 0.044 0.000 2.168 76 A HA 0.345 4.664 4.320 -0.002 0.000 0.215 76 A C 1.152 178.801 177.584 0.109 0.000 1.152 76 A CA 1.705 53.774 52.037 0.053 0.000 0.716 76 A CB -0.199 18.828 19.000 0.043 0.000 0.794 76 A HN 1.448 nan 8.150 nan 0.000 0.465 77 Y N 1.739 122.023 120.300 -0.025 0.000 2.539 77 Y HA 0.311 4.859 4.550 -0.002 0.000 0.352 77 Y C 0.817 176.706 175.900 -0.019 0.000 1.004 77 Y CA -1.286 56.798 58.100 -0.026 0.000 1.278 77 Y CB 0.377 38.814 38.460 -0.038 0.000 1.136 77 Y HN 0.090 nan 8.280 nan 0.000 0.528 78 R N 4.615 124.964 120.500 -0.252 0.000 2.334 78 R HA 0.284 4.623 4.340 -0.002 0.000 0.216 78 R C 0.933 176.951 176.300 -0.469 0.000 0.905 78 R CA 0.433 56.355 56.100 -0.297 0.000 1.064 78 R CB -0.653 29.571 30.300 -0.127 0.000 1.046 78 R HN 0.774 nan 8.270 nan 0.000 0.508 79 A N 1.298 123.574 122.820 -0.907 0.000 2.687 79 A HA -0.184 4.135 4.320 -0.002 0.000 0.299 79 A C 0.078 177.527 177.584 -0.226 0.000 1.497 79 A CA 1.075 52.704 52.037 -0.679 0.000 0.751 79 A CB -2.228 16.399 19.000 -0.621 0.000 1.048 79 A HN 0.214 nan 8.150 nan 0.000 0.464 80 T N 1.060 115.537 114.554 -0.129 0.000 2.851 80 T HA 0.337 4.686 4.350 -0.002 0.000 0.298 80 T C 1.687 176.376 174.700 -0.020 0.000 0.977 80 T CA 0.131 62.197 62.100 -0.057 0.000 1.126 80 T CB 0.928 69.777 68.868 -0.032 0.000 0.916 80 T HN 0.453 nan 8.240 nan 0.000 0.529 81 L N 3.211 124.423 121.223 -0.018 0.000 2.012 81 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 81 L C 2.596 179.465 176.870 -0.002 0.000 1.073 81 L CA 2.001 56.837 54.840 -0.007 0.000 0.748 81 L CB -0.911 41.144 42.059 -0.006 0.000 0.891 81 L HN 0.906 nan 8.230 nan 0.000 0.431 82 G N -1.119 107.679 108.800 -0.003 0.000 2.470 82 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.220 82 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.220 82 G C 1.048 175.952 174.900 0.005 0.000 1.121 82 G CA 0.671 45.771 45.100 -0.001 0.000 0.766 82 G HN 0.377 nan 8.290 nan 0.000 0.553 83 D N 0.591 121.000 120.400 0.014 0.000 2.264 83 D HA -0.058 4.580 4.640 -0.002 0.000 0.208 83 D C 2.249 178.565 176.300 0.026 0.000 0.966 83 D CA 0.192 54.209 54.000 0.027 0.000 0.864 83 D CB -0.178 40.653 40.800 0.052 0.000 0.933 83 D HN 0.160 nan 8.370 nan 0.000 0.499 84 N N 0.727 119.439 118.700 0.020 0.000 2.192 84 N HA -0.163 4.576 4.740 -0.002 0.000 0.188 84 N C 1.489 176.998 175.510 -0.002 0.000 1.013 84 N CA 1.083 54.138 53.050 0.008 0.000 0.863 84 N CB -0.023 38.461 38.487 -0.005 0.000 0.990 84 N HN 0.131 nan 8.380 nan 0.000 0.430 85 A N 0.570 123.389 122.820 -0.003 0.000 2.235 85 A HA 0.122 4.441 4.320 -0.002 0.000 0.208 85 A C 1.102 178.683 177.584 -0.005 0.000 1.172 85 A CA 0.024 52.057 52.037 -0.007 0.000 0.786 85 A CB -0.121 18.875 19.000 -0.007 0.000 0.804 85 A HN 0.129 nan 8.150 nan 0.000 0.479 86 L N -0.691 120.533 121.223 0.001 0.000 2.453 86 L HA 0.182 4.521 4.340 -0.002 0.000 0.261 86 L C -1.211 175.657 176.870 -0.003 0.000 1.179 86 L CA -1.827 53.014 54.840 0.002 0.000 0.813 86 L CB 0.447 42.511 42.059 0.008 0.000 1.110 86 L HN 0.023 nan 8.230 nan 0.000 0.466 87 P HA -0.173 nan 4.420 nan 0.000 0.216 87 P C 0.881 178.176 177.300 -0.009 0.000 1.154 87 P CA 1.620 64.716 63.100 -0.007 0.000 0.865 87 P CB 0.123 31.820 31.700 -0.005 0.000 0.789 88 R N -2.322 118.175 120.500 -0.004 0.000 2.317 88 R HA 0.317 4.656 4.340 -0.002 0.000 0.208 88 R C 1.319 177.619 176.300 0.000 0.000 0.914 88 R CA 0.709 56.808 56.100 -0.002 0.000 1.060 88 R CB -0.224 30.077 30.300 0.001 0.000 1.015 88 R HN 0.199 nan 8.270 nan 0.000 0.498 89 G N 0.642 109.442 108.800 -0.001 0.000 2.175 89 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.244 89 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.244 89 G C 0.180 175.091 174.900 0.019 0.000 0.982 89 G CA 0.417 45.519 45.100 0.003 0.000 0.641 89 G HN 0.410 nan 8.290 nan 0.000 0.527 90 T N -0.907 113.659 114.554 0.019 0.000 2.711 90 T HA 0.649 4.997 4.350 -0.002 0.000 0.302 90 T C 0.325 175.045 174.700 0.034 0.000 1.373 90 T CA 1.002 63.126 62.100 0.040 0.000 1.000 90 T CB 0.990 69.869 68.868 0.017 0.000 1.483 90 T HN 1.469 nan 8.240 nan 0.000 0.499 91 S N 0.981 116.715 115.700 0.056 0.000 2.603 91 S HA 0.367 4.836 4.470 -0.002 0.000 0.268 91 S C 1.409 176.024 174.600 0.026 0.000 1.317 91 S CA 0.022 58.247 58.200 0.043 0.000 1.012 91 S CB 1.078 64.313 63.200 0.058 0.000 0.926 91 S HN 0.625 nan 8.310 nan 0.000 0.539 92 S N 1.504 117.215 115.700 0.019 0.000 2.382 92 S HA -0.074 4.395 4.470 -0.002 0.000 0.228 92 S C 2.265 176.874 174.600 0.015 0.000 1.027 92 S CA 1.177 59.384 58.200 0.012 0.000 0.991 92 S CB -1.045 62.161 63.200 0.010 0.000 0.823 92 S HN 0.904 nan 8.310 nan 0.000 0.469 93 A N 1.652 124.487 122.820 0.024 0.000 1.883 93 A HA -0.001 4.318 4.320 -0.002 0.000 0.217 93 A C 2.376 179.982 177.584 0.037 0.000 1.186 93 A CA 1.902 53.957 52.037 0.030 0.000 0.624 93 A CB -1.235 17.787 19.000 0.036 0.000 0.822 93 A HN 0.534 nan 8.150 nan 0.000 0.444 94 A N -0.030 122.825 122.820 0.058 0.000 1.883 94 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 94 A C 2.134 179.688 177.584 -0.051 0.000 1.186 94 A CA 1.655 53.720 52.037 0.046 0.000 0.624 94 A CB -0.697 18.356 19.000 0.089 0.000 0.822 94 A HN 0.526 nan 8.150 nan 0.000 0.444 95 I N -0.091 120.455 120.570 -0.040 0.000 2.208 95 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 95 I C 2.741 178.851 176.117 -0.011 0.000 1.097 95 I CA 1.898 63.175 61.300 -0.038 0.000 1.363 95 I CB -0.381 37.606 38.000 -0.021 0.000 1.051 95 I HN 0.526 nan 8.210 nan 0.000 0.413 96 R N 1.131 121.631 120.500 0.000 0.000 2.115 96 R HA -0.170 4.169 4.340 -0.002 0.000 0.226 96 R C 1.998 178.301 176.300 0.006 0.000 1.100 96 R CA 1.413 57.518 56.100 0.010 0.000 0.980 96 R CB -0.410 29.897 30.300 0.012 0.000 0.875 96 R HN 0.207 nan 8.270 nan 0.000 0.445 97 E N 1.351 121.550 120.200 -0.002 0.000 2.085 97 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 97 E C 2.013 178.586 176.600 -0.045 0.000 0.994 97 E CA 1.864 58.258 56.400 -0.010 0.000 0.801 97 E CB -0.149 29.559 29.700 0.014 0.000 0.743 97 E HN 0.459 nan 8.360 nan 0.000 0.453 98 M N -0.648 118.909 119.600 -0.072 0.000 2.288 98 M HA 0.008 4.487 4.480 -0.002 0.000 0.266 98 M C 1.837 178.127 176.300 -0.016 0.000 1.072 98 M CA 0.893 56.113 55.300 -0.132 0.000 1.132 98 M CB 0.067 32.562 32.600 -0.175 0.000 1.386 98 M HN 0.211 nan 8.290 nan 0.000 0.432 99 L N -0.208 121.069 121.223 0.090 0.000 2.083 99 L HA -0.125 4.214 4.340 -0.002 0.000 0.209 99 L C 2.490 179.441 176.870 0.135 0.000 1.083 99 L CA 1.404 56.354 54.840 0.182 0.000 0.752 99 L CB -1.028 41.086 42.059 0.092 0.000 0.899 99 L HN 0.490 nan 8.230 nan 0.000 0.433 100 G N -0.193 108.640 108.800 0.054 0.000 2.440 100 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 100 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 100 G C 1.590 176.501 174.900 0.018 0.000 1.154 100 G CA 0.604 45.724 45.100 0.033 0.000 0.767 100 G HN 0.254 nan 8.290 nan 0.000 0.552 101 L N -0.811 120.384 121.223 -0.047 0.000 2.046 101 L HA 0.008 4.346 4.340 -0.002 0.000 0.208 101 L C 2.683 179.504 176.870 -0.081 0.000 1.077 101 L CA 0.703 55.475 54.840 -0.114 0.000 0.747 101 L CB -0.438 41.476 42.059 -0.242 0.000 0.896 101 L HN 0.093 nan 8.230 nan 0.000 0.432 102 F N 0.362 120.306 119.950 -0.010 0.000 2.161 102 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 102 F C 2.702 178.510 175.800 0.013 0.000 1.089 102 F CA 1.432 59.431 58.000 -0.002 0.000 1.282 102 F CB -0.572 38.414 39.000 -0.023 0.000 1.010 102 F HN 0.110 nan 8.300 nan 0.000 0.485 103 Q N -0.663 119.256 119.800 0.198 0.000 2.083 103 Q HA -0.215 4.124 4.340 -0.002 0.000 0.198 103 Q C 2.262 178.318 176.000 0.093 0.000 0.969 103 Q CA 1.279 57.154 55.803 0.120 0.000 0.838 103 Q CB -0.309 28.481 28.738 0.086 0.000 0.900 103 Q HN 0.465 nan 8.270 nan 0.000 0.436 104 Q N 0.244 120.089 119.800 0.076 0.000 2.096 104 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 104 Q C 1.937 178.002 176.000 0.108 0.000 0.982 104 Q CA 1.450 57.294 55.803 0.068 0.000 0.850 104 Q CB -0.136 28.624 28.738 0.036 0.000 0.901 104 Q HN 0.397 nan 8.270 nan 0.000 0.422 105 A N 1.014 123.910 122.820 0.127 0.000 1.858 105 A HA -0.276 4.043 4.320 -0.002 0.000 0.216 105 A C 1.844 179.508 177.584 0.132 0.000 1.190 105 A CA 1.840 53.977 52.037 0.165 0.000 0.617 105 A CB -1.119 17.985 19.000 0.173 0.000 0.827 105 A HN 0.601 nan 8.150 nan 0.000 0.443 106 N N -0.847 117.924 118.700 0.118 0.000 2.137 106 N HA -0.134 4.605 4.740 -0.002 0.000 0.190 106 N C 1.594 177.144 175.510 0.067 0.000 1.017 106 N CA 2.427 55.527 53.050 0.083 0.000 0.859 106 N CB -0.277 38.256 38.487 0.076 0.000 1.002 106 N HN 0.449 nan 8.380 nan 0.000 0.428 107 T N 0.018 114.618 114.554 0.076 0.000 2.781 107 T HA 0.043 4.392 4.350 -0.002 0.000 0.252 107 T C 1.643 176.388 174.700 0.076 0.000 1.039 107 T CA 0.669 62.807 62.100 0.064 0.000 1.147 107 T CB -0.084 68.819 68.868 0.058 0.000 0.865 107 T HN 0.193 nan 8.240 nan 0.000 0.423 108 K N 0.382 120.849 120.400 0.112 0.000 2.009 108 K HA -0.042 4.277 4.320 -0.002 0.000 0.210 108 K C 0.605 177.275 176.600 0.116 0.000 1.049 108 K CA 0.986 57.365 56.287 0.154 0.000 0.929 108 K CB -0.165 32.502 32.500 0.277 0.000 0.714 108 K HN 0.273 nan 8.250 nan 0.000 0.440 109 c N 1.891 120.544 118.600 0.088 0.000 3.169 109 c HA 0.236 4.805 4.570 -0.002 0.000 0.232 109 c C -1.628 172.454 174.090 -0.014 0.000 1.316 109 c CA -1.267 55.055 56.329 -0.012 0.000 1.545 109 c CB 0.644 43.071 42.510 -0.137 0.000 1.785 109 c HN 0.320 nan 8.230 nan 0.000 0.454 110 P HA -0.076 nan 4.420 nan 0.000 0.228 110 P C 0.579 177.869 177.300 -0.016 0.000 1.151 110 P CA 1.526 64.627 63.100 0.001 0.000 0.770 110 P CB 0.417 32.120 31.700 0.006 0.000 0.786 111 D N -0.629 119.747 120.400 -0.040 0.000 2.423 111 D HA 0.116 4.755 4.640 -0.002 0.000 0.212 111 D C 0.929 177.183 176.300 -0.076 0.000 1.060 111 D CA 0.018 53.986 54.000 -0.052 0.000 0.872 111 D CB 0.033 40.800 40.800 -0.055 0.000 1.012 111 D HN 0.045 nan 8.370 nan 0.000 0.503 112 A N 1.480 124.238 122.820 -0.103 0.000 2.565 112 A HA 0.155 4.474 4.320 -0.002 0.000 0.237 112 A C 0.619 178.156 177.584 -0.078 0.000 1.053 112 A CA 0.443 52.402 52.037 -0.130 0.000 0.755 112 A CB -0.030 18.871 19.000 -0.165 0.000 0.980 112 A HN -0.026 nan 8.150 nan 0.000 0.506 113 T N 3.333 117.827 114.554 -0.101 0.000 2.907 113 T HA 0.438 4.787 4.350 -0.002 0.000 0.298 113 T C 0.160 174.849 174.700 -0.019 0.000 1.017 113 T CA 0.098 62.161 62.100 -0.062 0.000 1.118 113 T CB 0.224 69.035 68.868 -0.095 0.000 0.948 113 T HN 0.415 nan 8.240 nan 0.000 0.531 114 L N 4.379 125.634 121.223 0.053 0.000 2.309 114 L HA 0.694 5.033 4.340 -0.002 0.000 0.282 114 L C -0.054 176.927 176.870 0.186 0.000 1.036 114 L CA -0.955 53.970 54.840 0.141 0.000 0.806 114 L CB 1.047 43.221 42.059 0.192 0.000 1.220 114 L HN 0.611 nan 8.230 nan 0.000 0.429 115 I N 0.160 120.894 120.570 0.272 0.000 2.865 115 I HA 0.983 5.152 4.170 -0.002 0.000 0.302 115 I C -0.671 175.734 176.117 0.481 0.000 1.140 115 I CA -0.690 60.832 61.300 0.371 0.000 1.021 115 I CB 2.226 40.440 38.000 0.356 0.000 1.233 115 I HN 0.595 nan 8.210 nan 0.000 0.427 116 A N 2.531 125.623 122.820 0.453 0.000 2.569 116 A HA 1.049 5.368 4.320 -0.002 0.000 0.290 116 A C -0.528 177.274 177.584 0.364 0.000 1.136 116 A CA -0.276 51.939 52.037 0.297 0.000 0.710 116 A CB 1.676 20.842 19.000 0.278 0.000 1.303 116 A HN 1.349 nan 8.150 nan 0.000 0.413 117 G N -1.761 107.147 108.800 0.180 0.000 2.600 117 G HA2 0.811 4.769 3.960 -0.002 0.000 0.293 117 G HA3 0.811 4.769 3.960 -0.002 0.000 0.293 117 G C -0.540 174.289 174.900 -0.118 0.000 1.408 117 G CA 0.147 45.395 45.100 0.248 0.000 0.782 117 G HN 1.986 nan 8.290 nan 0.000 0.482 118 G N -1.884 106.872 108.800 -0.073 0.000 2.632 118 G HA2 0.589 4.548 3.960 -0.002 0.000 0.292 118 G HA3 0.589 4.548 3.960 -0.002 0.000 0.292 118 G C -2.382 172.619 174.900 0.169 0.000 1.465 118 G CA -0.554 44.345 45.100 -0.335 0.000 0.824 118 G HN 1.327 nan 8.290 nan 0.000 0.509 119 Y N 1.504 121.814 120.300 0.017 0.000 2.341 119 Y HA 0.643 5.191 4.550 -0.002 0.000 0.338 119 Y C 0.801 176.782 175.900 0.135 0.000 0.965 119 Y CA 0.189 58.394 58.100 0.174 0.000 1.108 119 Y CB 1.648 40.209 38.460 0.168 0.000 1.180 119 Y HN 1.624 nan 8.280 nan 0.000 0.458 120 S N 2.874 118.501 115.700 -0.122 0.000 4.118 120 S HA -0.406 4.063 4.470 -0.002 0.000 0.624 120 S C 1.604 176.191 174.600 -0.021 0.000 1.929 120 S CA 1.913 60.010 58.200 -0.173 0.000 4.219 120 S CB -1.623 61.219 63.200 -0.595 0.000 0.206 120 S HN 1.010 nan 8.310 nan 0.000 0.525 121 Q N 1.039 120.825 119.800 -0.024 0.000 2.181 121 Q HA -0.071 4.268 4.340 -0.002 0.000 0.205 121 Q C 2.158 178.174 176.000 0.028 0.000 0.980 121 Q CA 2.109 57.940 55.803 0.047 0.000 0.862 121 Q CB -1.111 27.696 28.738 0.116 0.000 0.905 121 Q HN 0.809 nan 8.270 nan 0.000 0.429 122 G N 0.052 108.865 108.800 0.022 0.000 2.450 122 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.220 122 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.220 122 G C 1.363 176.188 174.900 -0.126 0.000 1.130 122 G CA 0.836 45.871 45.100 -0.109 0.000 0.760 122 G HN 0.494 nan 8.290 nan 0.000 0.557 123 A N 0.910 123.723 122.820 -0.012 0.000 1.930 123 A HA 0.453 4.772 4.320 -0.002 0.000 0.215 123 A C 2.780 180.411 177.584 0.078 0.000 1.176 123 A CA 1.792 53.835 52.037 0.009 0.000 0.632 123 A CB -0.614 18.457 19.000 0.118 0.000 0.819 123 A HN 0.658 nan 8.150 nan 0.000 0.445 124 A N -0.169 122.742 122.820 0.153 0.000 1.877 124 A HA -0.054 4.265 4.320 -0.002 0.000 0.216 124 A C 2.117 179.712 177.584 0.019 0.000 1.186 124 A CA 1.739 53.861 52.037 0.141 0.000 0.620 124 A CB -0.684 18.360 19.000 0.074 0.000 0.822 124 A HN 0.672 nan 8.150 nan 0.000 0.443 125 L N -0.126 121.049 121.223 -0.079 0.000 2.012 125 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 125 L C 2.671 179.458 176.870 -0.138 0.000 1.073 125 L CA 2.367 57.100 54.840 -0.178 0.000 0.748 125 L CB -0.841 40.960 42.059 -0.430 0.000 0.891 125 L HN 0.355 nan 8.230 nan 0.000 0.431 126 A N -0.549 122.188 122.820 -0.138 0.000 1.877 126 A HA -0.097 4.222 4.320 -0.002 0.000 0.216 126 A C 2.457 179.988 177.584 -0.088 0.000 1.186 126 A CA 1.874 53.854 52.037 -0.095 0.000 0.620 126 A CB -1.254 17.671 19.000 -0.125 0.000 0.822 126 A HN 0.588 nan 8.150 nan 0.000 0.443 127 A N -0.347 122.420 122.820 -0.089 0.000 1.940 127 A HA 0.143 4.462 4.320 -0.002 0.000 0.219 127 A C 2.433 179.999 177.584 -0.030 0.000 1.176 127 A CA 2.179 54.181 52.037 -0.060 0.000 0.631 127 A CB -0.811 18.232 19.000 0.073 0.000 0.814 127 A HN 1.010 nan 8.150 nan 0.000 0.446 128 A N -0.909 121.901 122.820 -0.016 0.000 1.903 128 A HA 0.069 4.388 4.320 -0.002 0.000 0.213 128 A C 2.402 179.969 177.584 -0.028 0.000 1.185 128 A CA 1.634 53.663 52.037 -0.013 0.000 0.628 128 A CB -0.719 18.275 19.000 -0.011 0.000 0.830 128 A HN 0.432 nan 8.150 nan 0.000 0.446 129 S N 0.173 115.860 115.700 -0.022 0.000 2.368 129 S HA -0.117 4.352 4.470 -0.002 0.000 0.225 129 S C 1.771 176.324 174.600 -0.079 0.000 1.030 129 S CA 1.561 59.769 58.200 0.013 0.000 0.999 129 S CB -0.470 62.813 63.200 0.139 0.000 0.844 129 S HN 0.525 nan 8.310 nan 0.000 0.459 130 I N 1.344 121.815 120.570 -0.165 0.000 2.353 130 I HA -0.140 4.029 4.170 -0.002 0.000 0.248 130 I C 2.673 178.671 176.117 -0.199 0.000 1.119 130 I CA 1.038 62.137 61.300 -0.335 0.000 1.417 130 I CB -0.297 37.404 38.000 -0.499 0.000 1.078 130 I HN 0.349 nan 8.210 nan 0.000 0.421 131 E N 1.149 121.284 120.200 -0.108 0.000 2.085 131 E HA -0.284 4.065 4.350 -0.002 0.000 0.194 131 E C 1.317 177.890 176.600 -0.045 0.000 0.994 131 E CA 1.810 58.181 56.400 -0.048 0.000 0.801 131 E CB 0.097 29.786 29.700 -0.017 0.000 0.743 131 E HN 0.430 nan 8.360 nan 0.000 0.453 132 D N 0.102 120.472 120.400 -0.050 0.000 2.289 132 D HA 0.038 4.677 4.640 -0.002 0.000 0.207 132 D C 0.560 176.832 176.300 -0.047 0.000 0.966 132 D CA 0.105 54.083 54.000 -0.035 0.000 0.868 132 D CB -0.009 40.779 40.800 -0.019 0.000 0.943 132 D HN 0.190 nan 8.370 nan 0.000 0.514 133 L N 1.633 122.802 121.223 -0.091 0.000 2.543 133 L HA -0.070 4.269 4.340 -0.002 0.000 0.285 133 L C 0.525 177.351 176.870 -0.073 0.000 1.236 133 L CA -0.138 54.636 54.840 -0.111 0.000 0.871 133 L CB 0.341 42.248 42.059 -0.254 0.000 1.121 133 L HN -0.032 nan 8.230 nan 0.000 0.501 134 D N 1.332 121.704 120.400 -0.047 0.000 2.583 134 D HA -0.126 4.513 4.640 -0.002 0.000 0.232 134 D C 1.308 177.585 176.300 -0.038 0.000 1.128 134 D CA 0.780 54.761 54.000 -0.031 0.000 0.859 134 D CB 0.920 41.710 40.800 -0.016 0.000 1.169 134 D HN 0.551 nan 8.370 nan 0.000 0.481 135 S N 2.634 118.320 115.700 -0.023 0.000 2.469 135 S HA -0.192 4.277 4.470 -0.002 0.000 0.238 135 S C 1.746 176.339 174.600 -0.012 0.000 0.998 135 S CA 0.800 58.990 58.200 -0.016 0.000 0.957 135 S CB -0.170 63.026 63.200 -0.006 0.000 0.764 135 S HN 0.532 nan 8.310 nan 0.000 0.514 136 A N 1.588 124.401 122.820 -0.013 0.000 1.984 136 A HA 0.369 4.687 4.320 -0.002 0.000 0.214 136 A C 2.123 179.702 177.584 -0.009 0.000 1.173 136 A CA 0.602 52.635 52.037 -0.007 0.000 0.673 136 A CB -0.474 18.524 19.000 -0.003 0.000 0.830 136 A HN 0.552 nan 8.150 nan 0.000 0.453 137 I N -0.629 119.929 120.570 -0.019 0.000 2.179 137 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 137 I C 2.639 178.715 176.117 -0.068 0.000 1.088 137 I CA 1.539 62.822 61.300 -0.028 0.000 1.357 137 I CB -0.429 37.554 38.000 -0.029 0.000 1.051 137 I HN 0.344 nan 8.210 nan 0.000 0.409 138 R N 1.099 121.540 120.500 -0.098 0.000 2.152 138 R HA -0.191 4.148 4.340 -0.002 0.000 0.232 138 R C 1.633 177.956 176.300 0.037 0.000 1.117 138 R CA 1.513 57.556 56.100 -0.094 0.000 0.981 138 R CB -0.179 30.076 30.300 -0.075 0.000 0.870 138 R HN 0.326 nan 8.270 nan 0.000 0.451 139 D N 0.565 120.978 120.400 0.022 0.000 2.218 139 D HA -0.115 4.524 4.640 -0.002 0.000 0.204 139 D C 1.148 177.469 176.300 0.036 0.000 0.976 139 D CA 1.182 55.200 54.000 0.030 0.000 0.853 139 D CB 0.133 40.938 40.800 0.008 0.000 0.939 139 D HN 0.292 nan 8.370 nan 0.000 0.481 140 K N -0.013 120.407 120.400 0.032 0.000 2.426 140 K HA 0.150 4.469 4.320 -0.002 0.000 0.193 140 K C 0.465 177.107 176.600 0.070 0.000 1.028 140 K CA 0.033 56.343 56.287 0.037 0.000 1.047 140 K CB 0.616 33.134 32.500 0.031 0.000 0.821 140 K HN 0.133 nan 8.250 nan 0.000 0.513 141 I N 1.449 122.081 120.570 0.104 0.000 2.278 141 I HA 0.057 4.226 4.170 -0.002 0.000 0.296 141 I C 1.260 177.514 176.117 0.228 0.000 1.121 141 I CA -0.421 60.979 61.300 0.167 0.000 1.267 141 I CB 1.117 39.174 38.000 0.096 0.000 1.447 141 I HN 0.036 nan 8.210 nan 0.000 0.509 142 A N 5.120 128.029 122.820 0.149 0.000 1.933 142 A HA 0.217 4.536 4.320 -0.002 0.000 0.218 142 A C 1.232 178.889 177.584 0.120 0.000 1.175 142 A CA 1.366 53.456 52.037 0.088 0.000 0.628 142 A CB -0.249 18.770 19.000 0.031 0.000 0.814 142 A HN 0.744 nan 8.150 nan 0.000 0.444 143 G N -2.979 105.954 108.800 0.223 0.000 2.718 143 G HA2 0.523 4.482 3.960 -0.002 0.000 0.295 143 G HA3 0.523 4.482 3.960 -0.002 0.000 0.295 143 G C -1.245 173.927 174.900 0.454 0.000 1.421 143 G CA -0.091 45.213 45.100 0.339 0.000 0.902 143 G HN 0.074 nan 8.290 nan 0.000 0.501 144 T N 0.292 115.165 114.554 0.531 0.000 2.921 144 T HA 0.584 4.933 4.350 -0.002 0.000 0.297 144 T C -0.174 174.675 174.700 0.248 0.000 1.013 144 T CA -0.466 61.839 62.100 0.341 0.000 0.990 144 T CB 1.563 70.511 68.868 0.134 0.000 1.023 144 T HN 1.160 nan 8.240 nan 0.000 0.447 145 V N 2.158 122.206 119.914 0.223 0.000 2.483 145 V HA 0.800 4.919 4.120 -0.002 0.000 0.295 145 V C -0.749 175.247 176.094 -0.164 0.000 1.035 145 V CA -0.946 61.368 62.300 0.022 0.000 0.896 145 V CB 1.058 32.982 31.823 0.168 0.000 0.986 145 V HN 0.759 nan 8.190 nan 0.000 0.447 146 L N 4.701 125.692 121.223 -0.388 0.000 2.385 146 L HA 0.695 5.034 4.340 -0.002 0.000 0.273 146 L C -1.126 175.471 176.870 -0.455 0.000 0.990 146 L CA -0.216 54.402 54.840 -0.371 0.000 0.821 146 L CB 2.006 43.796 42.059 -0.449 0.000 1.279 146 L HN 0.575 nan 8.230 nan 0.000 0.412 147 F N -0.192 119.781 119.950 0.037 0.000 2.508 147 F HA 0.570 5.096 4.527 -0.001 0.000 0.325 147 F C 1.093 176.811 175.800 -0.137 0.000 1.090 147 F CA -0.856 57.000 58.000 -0.240 0.000 0.945 147 F CB 1.975 40.750 39.000 -0.375 0.000 1.156 147 F HN 0.659 nan 8.300 nan 0.000 0.463 148 G N 1.758 110.457 108.800 -0.169 0.000 2.412 148 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.297 148 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.297 148 G C -0.519 174.588 174.900 0.344 0.000 0.965 148 G CA -0.213 45.085 45.100 0.329 0.000 1.134 148 G HN 0.690 nan 8.290 nan 0.000 0.511 149 Y N 1.877 122.242 120.300 0.108 0.000 2.697 149 Y HA 0.302 4.851 4.550 -0.002 0.000 0.349 149 Y C 1.948 177.880 175.900 0.053 0.000 1.120 149 Y CA -0.095 58.037 58.100 0.054 0.000 1.468 149 Y CB 0.126 38.593 38.460 0.011 0.000 1.182 149 Y HN 0.396 nan 8.280 nan 0.000 0.525 150 T N 1.083 115.677 114.554 0.065 0.000 3.072 150 T HA -0.022 4.327 4.350 -0.002 0.000 0.266 150 T C 0.952 175.505 174.700 -0.244 0.000 1.127 150 T CA 0.813 62.870 62.100 -0.072 0.000 1.107 150 T CB 0.041 68.895 68.868 -0.023 0.000 0.910 150 T HN 0.391 nan 8.240 nan 0.000 0.513 151 K N 1.115 121.164 120.400 -0.584 0.000 2.455 151 K HA 0.275 4.594 4.320 -0.002 0.000 0.206 151 K C 1.479 177.505 176.600 -0.957 0.000 1.027 151 K CA -0.230 55.669 56.287 -0.647 0.000 1.113 151 K CB -0.195 32.056 32.500 -0.414 0.000 0.850 151 K HN 0.417 nan 8.250 nan 0.000 0.503 152 N N 1.196 119.273 118.700 -1.039 0.000 2.036 152 N HA -0.202 4.537 4.740 -0.002 0.000 0.195 152 N C 1.628 177.006 175.510 -0.220 0.000 1.037 152 N CA 1.263 53.998 53.050 -0.526 0.000 0.855 152 N CB 0.160 38.573 38.487 -0.123 0.000 1.033 152 N HN 0.112 nan 8.380 nan 0.000 0.423 153 L N 1.538 122.657 121.223 -0.173 0.000 2.027 153 L HA -0.123 4.215 4.340 -0.002 0.000 0.206 153 L C 2.393 179.208 176.870 -0.093 0.000 1.074 153 L CA 1.515 56.299 54.840 -0.093 0.000 0.745 153 L CB -0.491 41.526 42.059 -0.069 0.000 0.898 153 L HN 0.153 nan 8.230 nan 0.000 0.433 154 Q N -0.361 119.363 119.800 -0.126 0.000 2.170 154 Q HA -0.109 4.230 4.340 -0.002 0.000 0.203 154 Q C 1.349 177.308 176.000 -0.069 0.000 0.976 154 Q CA 1.514 57.262 55.803 -0.092 0.000 0.858 154 Q CB -0.232 28.448 28.738 -0.097 0.000 0.907 154 Q HN 0.447 nan 8.270 nan 0.000 0.433 155 N N -0.003 118.644 118.700 -0.089 0.000 2.230 155 N HA 0.107 4.846 4.740 -0.002 0.000 0.202 155 N C -0.687 174.838 175.510 0.025 0.000 1.119 155 N CA 0.030 53.075 53.050 -0.008 0.000 0.851 155 N CB 0.709 39.233 38.487 0.062 0.000 0.990 155 N HN 0.111 nan 8.380 nan 0.000 0.497 156 R N -0.189 120.309 120.500 -0.004 0.000 3.525 156 R HA -0.182 4.157 4.340 -0.002 0.000 0.276 156 R C 0.784 177.110 176.300 0.044 0.000 1.116 156 R CA 0.704 56.811 56.100 0.013 0.000 0.745 156 R CB -2.499 27.808 30.300 0.012 0.000 1.185 156 R HN 0.419 nan 8.270 nan 0.000 0.454 157 G N -0.362 108.488 108.800 0.084 0.000 2.168 157 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.263 157 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.263 157 G C 0.196 175.193 174.900 0.161 0.000 0.977 157 G CA 0.819 46.003 45.100 0.140 0.000 0.659 157 G HN 0.380 nan 8.290 nan 0.000 0.533 158 R N -0.582 120.025 120.500 0.179 0.000 2.828 158 R HA 0.704 5.043 4.340 -0.002 0.000 0.264 158 R C 0.066 176.479 176.300 0.189 0.000 1.022 158 R CA -1.033 55.148 56.100 0.135 0.000 1.021 158 R CB 1.165 31.517 30.300 0.088 0.000 1.163 158 R HN 0.215 nan 8.270 nan 0.000 0.494 159 I N 3.308 123.955 120.570 0.130 0.000 2.315 159 I HA 0.222 4.391 4.170 -0.002 0.000 0.291 159 I C -2.003 174.189 176.117 0.125 0.000 1.006 159 I CA -2.218 59.149 61.300 0.112 0.000 1.265 159 I CB 1.593 39.625 38.000 0.053 0.000 1.387 159 I HN 0.123 nan 8.210 nan 0.000 0.475 160 P HA 0.116 nan 4.420 nan 0.000 0.268 160 P C -0.273 177.070 177.300 0.071 0.000 1.205 160 P CA 0.199 63.342 63.100 0.070 0.000 0.771 160 P CB 0.320 32.049 31.700 0.048 0.000 0.858 161 N N -1.345 117.396 118.700 0.067 0.000 2.909 161 N HA -0.250 4.489 4.740 -0.002 0.000 0.242 161 N C -0.635 174.955 175.510 0.133 0.000 0.975 161 N CA 1.145 54.236 53.050 0.068 0.000 0.921 161 N CB -2.022 36.489 38.487 0.039 0.000 1.112 161 N HN 0.535 nan 8.380 nan 0.000 0.581 162 Y N 0.769 121.054 120.300 -0.024 0.000 2.442 162 Y HA 0.520 5.069 4.550 -0.002 0.000 0.344 162 Y C -2.430 173.462 175.900 -0.013 0.000 0.976 162 Y CA -2.192 55.892 58.100 -0.028 0.000 1.040 162 Y CB 1.735 40.172 38.460 -0.040 0.000 1.228 162 Y HN -0.177 nan 8.280 nan 0.000 0.451 163 P HA 0.212 nan 4.420 nan 0.000 0.271 163 P C -0.113 177.048 177.300 -0.232 0.000 1.216 163 P CA 0.312 63.246 63.100 -0.277 0.000 0.776 163 P CB 1.208 32.726 31.700 -0.303 0.000 0.881 164 A N 3.319 126.078 122.820 -0.101 0.000 1.978 164 A HA -0.218 4.101 4.320 -0.002 0.000 0.220 164 A C 1.539 179.098 177.584 -0.042 0.000 1.170 164 A CA 2.081 54.086 52.037 -0.053 0.000 0.636 164 A CB -1.199 17.782 19.000 -0.032 0.000 0.810 164 A HN 0.656 nan 8.150 nan 0.000 0.448 165 D N -1.223 119.147 120.400 -0.049 0.000 2.363 165 D HA -0.065 4.574 4.640 -0.002 0.000 0.220 165 D C 1.595 177.941 176.300 0.077 0.000 0.994 165 D CA 0.563 54.571 54.000 0.014 0.000 0.890 165 D CB -0.333 40.461 40.800 -0.010 0.000 0.906 165 D HN 0.465 nan 8.370 nan 0.000 0.530 166 R N -0.703 119.780 120.500 -0.028 0.000 2.334 166 R HA 0.193 4.532 4.340 -0.002 0.000 0.216 166 R C -0.087 176.412 176.300 0.331 0.000 0.905 166 R CA 0.196 56.324 56.100 0.047 0.000 1.064 166 R CB 0.523 30.578 30.300 -0.410 0.000 1.046 166 R HN 0.048 nan 8.270 nan 0.000 0.508 167 T N 0.984 115.644 114.554 0.177 0.000 2.771 167 T HA 0.279 4.628 4.350 -0.002 0.000 0.281 167 T C -0.710 173.823 174.700 -0.279 0.000 0.982 167 T CA -0.502 61.640 62.100 0.070 0.000 0.978 167 T CB 1.881 70.774 68.868 0.043 0.000 0.930 167 T HN -0.170 nan 8.240 nan 0.000 0.447 168 K N 3.098 123.165 120.400 -0.554 0.000 2.535 168 K HA 0.541 4.860 4.320 -0.002 0.000 0.253 168 K C -1.387 174.770 176.600 -0.739 0.000 0.953 168 K CA -0.576 55.172 56.287 -0.900 0.000 0.863 168 K CB 0.836 32.367 32.500 -1.615 0.000 1.111 168 K HN 0.360 nan 8.250 nan 0.000 0.431 169 V N 5.912 125.441 119.914 -0.642 0.000 2.350 169 V HA 0.431 4.550 4.120 -0.002 0.000 0.276 169 V C -0.699 175.060 176.094 -0.558 0.000 1.028 169 V CA -0.598 61.422 62.300 -0.467 0.000 0.860 169 V CB 0.407 32.120 31.823 -0.184 0.000 0.990 169 V HN 0.585 nan 8.190 nan 0.000 0.453 170 F N 3.559 123.373 119.950 -0.226 0.000 2.334 170 F HA 0.390 4.917 4.527 -0.001 0.000 0.365 170 F C 0.483 176.357 175.800 0.123 0.000 1.124 170 F CA -0.317 57.675 58.000 -0.013 0.000 1.166 170 F CB 0.703 39.731 39.000 0.048 0.000 1.355 170 F HN 0.349 nan 8.300 nan 0.000 0.532 171 c N 4.244 123.037 118.600 0.323 0.000 2.335 171 c HA 0.316 4.885 4.570 -0.002 0.000 0.318 171 c C 0.372 174.680 174.090 0.364 0.000 1.150 171 c CA -1.355 55.198 56.329 0.372 0.000 1.466 171 c CB -0.064 42.580 42.510 0.224 0.000 2.024 171 c HN 0.722 nan 8.230 nan 0.000 0.429 172 K N 1.881 122.557 120.400 0.460 0.000 2.355 172 K HA 0.170 4.489 4.320 -0.002 0.000 0.270 172 K C 0.521 177.218 176.600 0.162 0.000 1.003 172 K CA 0.286 56.711 56.287 0.230 0.000 0.957 172 K CB 0.518 33.054 32.500 0.059 0.000 0.939 172 K HN 0.598 nan 8.250 nan 0.000 0.482 173 T N 1.829 116.447 114.554 0.107 0.000 2.822 173 T HA 0.046 4.395 4.350 -0.002 0.000 0.288 173 T C 1.196 175.938 174.700 0.069 0.000 0.991 173 T CA 1.211 63.357 62.100 0.077 0.000 1.176 173 T CB 0.097 68.998 68.868 0.055 0.000 0.951 173 T HN 0.879 nan 8.240 nan 0.000 0.526 174 G N 3.242 112.083 108.800 0.069 0.000 2.159 174 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.256 174 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.256 174 G C -0.012 174.940 174.900 0.087 0.000 0.977 174 G CA 0.037 45.175 45.100 0.063 0.000 0.652 174 G HN 0.823 nan 8.290 nan 0.000 0.531 175 D N 0.733 121.212 120.400 0.131 0.000 2.374 175 D HA 0.389 5.028 4.640 -0.002 0.000 0.240 175 D C 1.865 178.245 176.300 0.132 0.000 1.229 175 D CA -0.482 53.635 54.000 0.194 0.000 0.895 175 D CB 0.156 41.167 40.800 0.353 0.000 1.046 175 D HN 0.230 nan 8.370 nan 0.000 0.498 176 L N 3.490 124.757 121.223 0.072 0.000 2.275 176 L HA -0.119 4.220 4.340 -0.002 0.000 0.215 176 L C 2.409 179.281 176.870 0.005 0.000 1.119 176 L CA 0.473 55.330 54.840 0.028 0.000 0.790 176 L CB -0.374 41.689 42.059 0.006 0.000 0.919 176 L HN 0.403 nan 8.230 nan 0.000 0.443 177 V N -3.946 115.963 119.914 -0.008 0.000 2.809 177 V HA -0.179 3.940 4.120 -0.002 0.000 0.256 177 V C 1.981 178.078 176.094 0.005 0.000 1.080 177 V CA 1.369 63.647 62.300 -0.036 0.000 1.102 177 V CB -0.649 31.107 31.823 -0.112 0.000 0.705 177 V HN 0.491 nan 8.190 nan 0.000 0.475 178 c N 1.676 120.317 118.600 0.068 0.000 2.594 178 c HA 0.162 4.730 4.570 -0.002 0.000 0.265 178 c C 2.016 176.114 174.090 0.013 0.000 1.351 178 c CA 0.942 57.309 56.329 0.063 0.000 1.744 178 c CB -1.308 41.293 42.510 0.152 0.000 1.890 178 c HN 0.807 nan 8.230 nan 0.000 0.551 179 T N -3.009 111.552 114.554 0.011 0.000 3.313 179 T HA 0.484 4.832 4.350 -0.002 0.000 0.263 179 T C 1.015 175.703 174.700 -0.020 0.000 0.983 179 T CA 0.679 62.778 62.100 -0.002 0.000 0.963 179 T CB 0.032 68.909 68.868 0.015 0.000 1.141 179 T HN 0.676 nan 8.240 nan 0.000 0.526 180 G N 0.308 109.084 108.800 -0.041 0.000 2.141 180 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.231 180 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.231 180 G C 0.072 174.947 174.900 -0.041 0.000 0.984 180 G CA 0.102 45.174 45.100 -0.047 0.000 0.660 180 G HN 0.968 nan 8.290 nan 0.000 0.525 181 S N -1.511 114.165 115.700 -0.040 0.000 2.726 181 S HA 0.823 5.292 4.470 -0.002 0.000 0.308 181 S C 0.731 175.297 174.600 -0.055 0.000 1.115 181 S CA -0.608 57.569 58.200 -0.039 0.000 0.965 181 S CB 1.401 64.583 63.200 -0.029 0.000 1.145 181 S HN 0.504 nan 8.310 nan 0.000 0.532 182 L N 1.839 123.028 121.223 -0.056 0.000 3.122 182 L HA 0.436 4.775 4.340 -0.002 0.000 0.274 182 L C -0.591 176.230 176.870 -0.082 0.000 1.222 182 L CA -0.202 54.592 54.840 -0.076 0.000 1.028 182 L CB 0.521 42.545 42.059 -0.058 0.000 1.386 182 L HN 0.484 nan 8.230 nan 0.000 0.578 183 I N 1.228 121.759 120.570 -0.065 0.000 2.556 183 I HA 0.035 4.204 4.170 -0.002 0.000 0.284 183 I C 0.335 176.403 176.117 -0.082 0.000 1.114 183 I CA 0.172 61.440 61.300 -0.052 0.000 1.418 183 I CB 1.434 39.419 38.000 -0.025 0.000 1.394 183 I HN -0.247 nan 8.210 nan 0.000 0.552 184 V N 7.215 127.090 119.914 -0.065 0.000 2.320 184 V HA 0.420 4.539 4.120 -0.002 0.000 0.265 184 V C 0.733 176.847 176.094 0.032 0.000 1.048 184 V CA -0.496 61.770 62.300 -0.056 0.000 0.865 184 V CB 0.787 32.607 31.823 -0.005 0.000 1.043 184 V HN 0.895 nan 8.190 nan 0.000 0.474 185 A N 4.166 127.020 122.820 0.057 0.000 2.256 185 A HA 0.821 5.140 4.320 -0.002 0.000 0.318 185 A C 1.546 179.200 177.584 0.117 0.000 1.103 185 A CA 0.164 52.246 52.037 0.075 0.000 0.860 185 A CB 0.897 19.932 19.000 0.059 0.000 1.182 185 A HN 1.024 nan 8.150 nan 0.000 0.501 186 A N 0.395 123.262 122.820 0.078 0.000 1.917 186 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 186 A C -0.361 177.251 177.584 0.046 0.000 1.182 186 A CA 2.289 54.363 52.037 0.061 0.000 0.633 186 A CB -1.832 17.186 19.000 0.030 0.000 0.819 186 A HN 0.600 nan 8.150 nan 0.000 0.448 187 P HA -0.136 nan 4.420 nan 0.000 0.222 187 P C 1.119 178.375 177.300 -0.074 0.000 1.147 187 P CA 1.506 64.584 63.100 -0.036 0.000 0.790 187 P CB -0.193 31.512 31.700 0.010 0.000 0.780 188 H N -0.764 118.341 119.070 0.058 0.000 2.491 188 H HA -0.021 4.534 4.556 -0.002 0.000 0.290 188 H C 1.190 176.696 175.328 0.297 0.000 1.050 188 H CA 1.091 57.311 56.048 0.287 0.000 1.309 188 H CB -0.390 29.541 29.762 0.282 0.000 1.392 188 H HN -0.078 nan 8.280 nan 0.000 0.554 189 L N -0.270 121.004 121.223 0.085 0.000 2.607 189 L HA 0.343 4.682 4.340 -0.002 0.000 0.228 189 L C 1.513 178.317 176.870 -0.110 0.000 1.123 189 L CA 0.733 55.592 54.840 0.030 0.000 0.890 189 L CB -0.360 41.742 42.059 0.072 0.000 1.103 189 L HN 0.336 nan 8.230 nan 0.000 0.468 190 A N -2.481 120.177 122.820 -0.270 0.000 2.610 190 A HA 0.184 4.503 4.320 -0.002 0.000 0.286 190 A C 0.826 178.190 177.584 -0.367 0.000 1.306 190 A CA -0.172 51.694 52.037 -0.286 0.000 0.942 190 A CB -0.466 18.390 19.000 -0.240 0.000 1.112 190 A HN 0.286 nan 8.150 nan 0.000 0.527 191 Y N -0.695 119.511 120.300 -0.157 0.000 2.511 191 Y HA 0.123 4.672 4.550 -0.002 0.000 0.279 191 Y C 2.347 178.064 175.900 -0.305 0.000 1.157 191 Y CA 0.173 58.153 58.100 -0.200 0.000 1.300 191 Y CB -0.411 37.898 38.460 -0.252 0.000 1.052 191 Y HN 0.397 nan 8.280 nan 0.000 0.529 192 G N 1.849 110.546 108.800 -0.171 0.000 2.574 192 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.220 192 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.220 192 G C -0.544 174.268 174.900 -0.147 0.000 1.173 192 G CA 1.168 46.160 45.100 -0.181 0.000 0.772 192 G HN 0.296 nan 8.290 nan 0.000 0.585 193 P HA 0.045 nan 4.420 nan 0.000 0.221 193 P C 1.113 178.368 177.300 -0.076 0.000 1.150 193 P CA 1.165 64.222 63.100 -0.073 0.000 0.800 193 P CB 0.084 31.756 31.700 -0.046 0.000 0.787 194 D N -0.365 119.983 120.400 -0.087 0.000 2.117 194 D HA -0.082 4.557 4.640 -0.002 0.000 0.198 194 D C 1.987 178.162 176.300 -0.208 0.000 0.982 194 D CA 1.425 55.309 54.000 -0.192 0.000 0.828 194 D CB -0.711 39.944 40.800 -0.241 0.000 0.967 194 D HN 0.063 nan 8.370 nan 0.000 0.464 195 A N 0.594 123.271 122.820 -0.238 0.000 2.067 195 A HA -0.099 4.220 4.320 -0.002 0.000 0.219 195 A C 2.103 179.599 177.584 -0.147 0.000 1.158 195 A CA 0.836 52.715 52.037 -0.264 0.000 0.661 195 A CB -0.218 18.483 19.000 -0.497 0.000 0.801 195 A HN 0.087 nan 8.150 nan 0.000 0.452 196 R N -1.304 119.121 120.500 -0.126 0.000 2.210 196 R HA 0.085 4.424 4.340 -0.002 0.000 0.203 196 R C 1.765 178.032 176.300 -0.055 0.000 1.010 196 R CA 0.757 56.805 56.100 -0.087 0.000 1.008 196 R CB 0.076 30.328 30.300 -0.079 0.000 0.923 196 R HN 0.509 nan 8.270 nan 0.000 0.469 197 G N 0.822 109.595 108.800 -0.044 0.000 2.474 197 G HA2 0.032 3.990 3.960 -0.002 0.000 0.205 197 G HA3 0.032 3.990 3.960 -0.002 0.000 0.205 197 G C -1.635 173.289 174.900 0.039 0.000 1.934 197 G CA -0.240 44.857 45.100 -0.005 0.000 0.713 197 G HN -0.025 nan 8.290 nan 0.000 0.773 198 P HA 0.009 nan 4.420 nan 0.000 0.220 198 P C 1.735 179.233 177.300 0.330 0.000 1.148 198 P CA 1.950 65.176 63.100 0.210 0.000 0.803 198 P CB 0.051 31.942 31.700 0.317 0.000 0.782 199 A N 1.002 123.915 122.820 0.154 0.000 1.840 199 A HA -0.018 4.301 4.320 -0.002 0.000 0.214 199 A C -0.019 177.737 177.584 0.286 0.000 1.198 199 A CA 1.595 53.799 52.037 0.279 0.000 0.608 199 A CB -2.021 17.072 19.000 0.155 0.000 0.839 199 A HN 0.179 nan 8.150 nan 0.000 0.443 200 P HA -0.178 nan 4.420 nan 0.000 0.215 200 P C 1.376 178.722 177.300 0.078 0.000 1.153 200 P CA 1.577 64.713 63.100 0.059 0.000 0.853 200 P CB -0.106 31.579 31.700 -0.025 0.000 0.788 201 E N -1.213 119.046 120.200 0.098 0.000 2.097 201 E HA -0.233 4.115 4.350 -0.002 0.000 0.196 201 E C 1.841 178.525 176.600 0.141 0.000 1.000 201 E CA 0.973 57.426 56.400 0.087 0.000 0.804 201 E CB -0.585 29.176 29.700 0.101 0.000 0.740 201 E HN 0.137 nan 8.360 nan 0.000 0.454 202 F N 1.098 121.109 119.950 0.102 0.000 2.134 202 F HA -0.161 4.364 4.527 -0.002 0.000 0.299 202 F C 1.856 177.718 175.800 0.103 0.000 1.097 202 F CA 1.351 59.415 58.000 0.107 0.000 1.264 202 F CB -0.135 38.954 39.000 0.148 0.000 1.001 202 F HN -0.003 nan 8.300 nan 0.000 0.479 203 L N -0.009 121.312 121.223 0.163 0.000 1.994 203 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 203 L C 2.490 179.403 176.870 0.072 0.000 1.071 203 L CA 1.654 56.549 54.840 0.090 0.000 0.745 203 L CB -0.902 41.257 42.059 0.166 0.000 0.892 203 L HN 0.147 nan 8.230 nan 0.000 0.431 204 I N -0.071 120.548 120.570 0.081 0.000 2.145 204 I HA -0.341 3.827 4.170 -0.002 0.000 0.244 204 I C 2.474 178.604 176.117 0.022 0.000 1.075 204 I CA 1.586 62.911 61.300 0.041 0.000 1.332 204 I CB -0.374 37.495 38.000 -0.220 0.000 1.033 204 I HN 0.302 nan 8.210 nan 0.000 0.410 205 E N 0.223 120.387 120.200 -0.060 0.000 2.347 205 E HA -0.147 4.202 4.350 -0.002 0.000 0.196 205 E C 1.961 178.477 176.600 -0.140 0.000 1.008 205 E CA 0.510 56.857 56.400 -0.089 0.000 0.852 205 E CB 0.115 29.763 29.700 -0.087 0.000 0.783 205 E HN 0.382 nan 8.360 nan 0.000 0.505 206 K N 0.418 120.687 120.400 -0.219 0.000 2.137 206 K HA 0.007 4.326 4.320 -0.002 0.000 0.202 206 K C 2.185 178.741 176.600 -0.073 0.000 1.052 206 K CA 0.380 56.535 56.287 -0.220 0.000 0.961 206 K CB -0.213 32.070 32.500 -0.362 0.000 0.741 206 K HN 0.002 nan 8.250 nan 0.000 0.452 207 V N 2.065 121.983 119.914 0.006 0.000 2.295 207 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 207 V C 2.481 178.612 176.094 0.063 0.000 1.049 207 V CA 1.536 63.864 62.300 0.047 0.000 1.024 207 V CB -0.345 31.544 31.823 0.111 0.000 0.648 207 V HN 0.225 nan 8.190 nan 0.000 0.447 208 R N 0.494 121.057 120.500 0.105 0.000 2.083 208 R HA -0.097 4.241 4.340 -0.002 0.000 0.237 208 R C 2.281 178.593 176.300 0.021 0.000 1.137 208 R CA 1.655 57.800 56.100 0.076 0.000 0.951 208 R CB -1.187 29.145 30.300 0.053 0.000 0.851 208 R HN 0.529 nan 8.270 nan 0.000 0.434 209 A N 0.813 123.629 122.820 -0.007 0.000 2.216 209 A HA -0.055 4.264 4.320 -0.002 0.000 0.214 209 A C 1.994 179.566 177.584 -0.020 0.000 1.160 209 A CA 1.348 53.373 52.037 -0.020 0.000 0.725 209 A CB -0.251 18.726 19.000 -0.039 0.000 0.784 209 A HN 0.255 nan 8.150 nan 0.000 0.472 210 V N -4.294 115.611 119.914 -0.015 0.000 3.605 210 V HA 0.349 4.468 4.120 -0.002 0.000 0.284 210 V C 0.502 176.587 176.094 -0.015 0.000 1.386 210 V CA -0.416 61.874 62.300 -0.018 0.000 1.053 210 V CB -0.392 31.419 31.823 -0.021 0.000 0.857 210 V HN 0.386 nan 8.190 nan 0.000 0.436 211 R N 1.009 121.505 120.500 -0.007 0.000 2.758 211 R HA 0.774 5.113 4.340 -0.002 0.000 0.265 211 R C 0.240 176.539 176.300 -0.002 0.000 1.016 211 R CA 0.031 56.126 56.100 -0.008 0.000 1.040 211 R CB 1.496 31.792 30.300 -0.007 0.000 1.152 211 R HN 0.662 nan 8.270 nan 0.000 0.503 212 G N -0.886 107.911 108.800 -0.005 0.000 2.539 212 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.686 212 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.686 212 G C 0.409 175.305 174.900 -0.007 0.000 1.258 212 G CA -0.175 44.923 45.100 -0.003 0.000 0.846 212 G HN 0.642 nan 8.290 nan 0.000 0.647 213 S N 0.237 115.933 115.700 -0.006 0.000 2.402 213 S HA 0.598 5.067 4.470 -0.002 0.000 0.229 213 S C 2.151 176.747 174.600 -0.007 0.000 1.021 213 S CA 2.290 60.486 58.200 -0.007 0.000 0.974 213 S CB -0.441 62.756 63.200 -0.006 0.000 0.800 213 S HN 2.849 nan 8.310 nan 0.000 0.484 214 A N 0.000 122.816 122.820 -0.006 0.000 2.254 214 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 214 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 214 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 214 A HN 0.000 nan 8.150 nan 0.000 0.486