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 3mvf_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.034 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 c N 0.918 119.499 118.600 -0.033 0.000 2.459 2 c HA 0.696 5.296 4.570 0.050 0.000 0.374 2 c C 1.886 175.998 174.090 0.036 0.000 1.241 2 c CA 0.608 56.938 56.329 0.002 0.000 2.352 2 c CB 0.791 43.314 42.510 0.023 0.000 2.490 2 c HN 1.142 nan 8.230 nan 0.000 0.583 3 T N -2.307 112.274 114.554 0.046 0.000 3.041 3 T HA 0.184 4.564 4.350 0.050 0.000 0.276 3 T C 0.036 174.753 174.700 0.029 0.000 0.948 3 T CA -0.070 62.053 62.100 0.039 0.000 0.885 3 T CB 0.111 69.001 68.868 0.036 0.000 1.175 3 T HN 0.539 nan 8.240 nan 0.000 0.529 4 K N 2.882 123.291 120.400 0.015 0.000 2.206 4 K HA 0.460 4.809 4.320 0.050 0.000 0.264 4 K C -1.065 175.431 176.600 -0.172 0.000 0.967 4 K CA -0.616 55.632 56.287 -0.066 0.000 0.844 4 K CB 1.609 34.055 32.500 -0.090 0.000 1.099 4 K HN 0.095 nan 8.250 nan 0.000 0.441 5 N N 1.923 120.550 118.700 -0.121 0.000 2.558 5 N HA 0.161 4.931 4.740 0.050 0.000 0.233 5 N C -1.014 174.396 175.510 -0.168 0.000 1.038 5 N CA -0.242 52.729 53.050 -0.131 0.000 0.934 5 N CB 0.489 38.941 38.487 -0.059 0.000 1.175 5 N HN 0.596 nan 8.380 nan 0.000 0.512 6 A N 3.821 126.459 122.820 -0.303 0.000 2.388 6 A HA 0.388 4.738 4.320 0.050 0.000 0.257 6 A C 0.133 177.648 177.584 -0.114 0.000 1.095 6 A CA -0.386 51.526 52.037 -0.210 0.000 0.791 6 A CB 0.199 19.026 19.000 -0.288 0.000 1.029 6 A HN 0.599 nan 8.150 nan 0.000 0.489 7 I N 2.042 122.576 120.570 -0.060 0.000 2.325 7 I HA 0.340 4.540 4.170 0.050 0.000 0.291 7 I C 1.047 177.128 176.117 -0.059 0.000 1.019 7 I CA -0.312 60.958 61.300 -0.050 0.000 1.302 7 I CB 0.394 38.380 38.000 -0.023 0.000 1.401 7 I HN 0.732 nan 8.210 nan 0.000 0.485 8 A N 6.338 129.105 122.820 -0.088 0.000 2.425 8 A HA 0.083 4.433 4.320 0.050 0.000 0.242 8 A C 0.562 178.111 177.584 -0.059 0.000 1.077 8 A CA -0.241 51.718 52.037 -0.129 0.000 0.781 8 A CB 0.088 18.980 19.000 -0.179 0.000 1.020 8 A HN 0.787 nan 8.150 nan 0.000 0.494 9 Q N 0.905 120.667 119.800 -0.063 0.000 2.283 9 Q HA 0.036 4.406 4.340 0.050 0.000 0.301 9 Q C -0.284 175.768 176.000 0.087 0.000 1.063 9 Q CA 0.451 56.279 55.803 0.041 0.000 0.952 9 Q CB 0.196 28.978 28.738 0.074 0.000 1.166 9 Q HN 0.732 nan 8.270 nan 0.000 0.381 10 T N 3.378 117.982 114.554 0.083 0.000 2.902 10 T HA 0.220 4.600 4.350 0.050 0.000 0.301 10 T C 0.937 175.700 174.700 0.106 0.000 1.012 10 T CA 0.767 62.917 62.100 0.083 0.000 1.151 10 T CB 0.378 69.286 68.868 0.066 0.000 0.946 10 T HN 0.941 nan 8.240 nan 0.000 0.542 11 G N 2.899 111.765 108.800 0.110 0.000 2.153 11 G HA2 -0.268 3.722 3.960 0.050 0.000 0.252 11 G HA3 -0.268 3.722 3.960 0.050 0.000 0.252 11 G C 0.114 175.094 174.900 0.133 0.000 0.994 11 G CA -0.176 44.985 45.100 0.100 0.000 0.698 11 G HN 0.798 nan 8.290 nan 0.000 0.521 12 F N 1.476 121.442 119.950 0.025 0.000 2.604 12 F HA 0.280 4.842 4.527 0.060 0.000 0.390 12 F C 0.530 176.376 175.800 0.077 0.000 1.053 12 F CA -0.250 57.770 58.000 0.033 0.000 1.256 12 F CB 0.525 39.549 39.000 0.040 0.000 0.996 12 F HN 0.141 nan 8.300 nan 0.000 0.564 13 N N 6.180 124.494 118.700 -0.643 0.000 2.678 13 N HA 0.069 4.839 4.740 0.050 0.000 0.231 13 N C 0.760 175.800 175.510 -0.784 0.000 1.038 13 N CA -0.268 52.486 53.050 -0.493 0.000 0.932 13 N CB 0.656 39.020 38.487 -0.205 0.000 1.176 13 N HN 0.815 nan 8.380 nan 0.000 0.511 14 K N 1.915 121.952 120.400 -0.605 0.000 2.057 14 K HA -0.100 4.250 4.320 0.050 0.000 0.207 14 K C 0.281 176.968 176.600 0.146 0.000 1.049 14 K CA 1.152 57.334 56.287 -0.175 0.000 0.931 14 K CB 0.115 32.758 32.500 0.237 0.000 0.714 14 K HN 0.163 nan 8.250 nan 0.000 0.440 15 D N 1.205 121.638 120.400 0.056 0.000 2.178 15 D HA -0.114 4.556 4.640 0.050 0.000 0.202 15 D C 1.807 178.160 176.300 0.088 0.000 0.974 15 D CA 1.057 55.117 54.000 0.100 0.000 0.841 15 D CB 0.022 40.849 40.800 0.045 0.000 0.953 15 D HN 0.376 nan 8.370 nan 0.000 0.478 16 K N -0.587 119.832 120.400 0.033 0.000 2.062 16 K HA -0.163 4.187 4.320 0.050 0.000 0.205 16 K C 2.144 178.805 176.600 0.103 0.000 1.051 16 K CA 0.698 57.008 56.287 0.038 0.000 0.941 16 K CB -0.090 32.417 32.500 0.011 0.000 0.719 16 K HN 0.087 nan 8.250 nan 0.000 0.440 17 Y N -0.093 120.223 120.300 0.026 0.000 2.184 17 Y HA -0.042 4.541 4.550 0.055 0.000 0.290 17 Y C 0.360 176.280 175.900 0.033 0.000 1.129 17 Y CA 1.178 59.357 58.100 0.131 0.000 1.144 17 Y CB 0.197 38.720 38.460 0.105 0.000 0.995 17 Y HN -0.086 nan 8.280 nan 0.000 0.513 18 F N 2.171 122.306 119.950 0.307 0.000 2.752 18 F HA 0.152 4.704 4.527 0.043 0.000 0.332 18 F C 0.862 176.691 175.800 0.048 0.000 1.188 18 F CA -0.402 57.700 58.000 0.170 0.000 1.296 18 F CB -0.576 38.528 39.000 0.174 0.000 1.526 18 F HN 0.242 nan 8.300 nan 0.000 0.576 19 N N -0.163 118.585 118.700 0.079 0.000 2.236 19 N HA 0.165 4.935 4.740 0.050 0.000 0.196 19 N C 1.497 176.990 175.510 -0.028 0.000 1.114 19 N CA 0.676 53.733 53.050 0.011 0.000 0.859 19 N CB 0.503 38.962 38.487 -0.046 0.000 0.982 19 N HN 0.443 nan 8.380 nan 0.000 0.493 20 G N -0.257 108.529 108.800 -0.024 0.000 2.194 20 G HA2 -0.273 3.717 3.960 0.050 0.000 0.236 20 G HA3 -0.273 3.717 3.960 0.050 0.000 0.236 20 G C -0.299 174.535 174.900 -0.110 0.000 0.987 20 G CA 0.257 45.333 45.100 -0.040 0.000 0.635 20 G HN 0.603 nan 8.290 nan 0.000 0.520 21 D N -0.146 120.132 120.400 -0.204 0.000 2.423 21 D HA 0.556 5.226 4.640 0.050 0.000 0.255 21 D C 0.733 176.803 176.300 -0.383 0.000 1.174 21 D CA -0.243 53.581 54.000 -0.294 0.000 1.008 21 D CB 1.394 41.974 40.800 -0.367 0.000 1.101 21 D HN 0.201 nan 8.370 nan 0.000 0.516 22 V N 1.448 121.108 119.914 -0.424 0.000 2.567 22 V HA 0.325 4.475 4.120 0.050 0.000 0.289 22 V C -0.509 175.195 176.094 -0.650 0.000 1.049 22 V CA -0.421 61.594 62.300 -0.475 0.000 0.969 22 V CB 1.088 32.615 31.823 -0.493 0.000 0.995 22 V HN 0.470 nan 8.190 nan 0.000 0.471 23 W N 3.017 124.042 121.300 -0.457 0.000 2.632 23 W HA 0.623 5.316 4.660 0.055 0.000 0.328 23 W C -0.886 175.333 176.519 -0.499 0.000 1.044 23 W CA -0.544 56.585 57.345 -0.360 0.000 1.225 23 W CB 1.318 30.668 29.460 -0.183 0.000 1.396 23 W HN 0.447 nan 8.180 nan 0.000 0.499 24 Y N 1.715 122.098 120.300 0.138 0.000 2.342 24 Y HA 0.436 5.017 4.550 0.052 0.000 0.334 24 Y C 0.366 176.330 175.900 0.106 0.000 1.067 24 Y CA -1.186 56.896 58.100 -0.029 0.000 1.128 24 Y CB 0.815 39.143 38.460 -0.221 0.000 1.200 24 Y HN -0.030 nan 8.280 nan 0.000 0.464 25 V N 3.048 123.106 119.914 0.241 0.000 2.470 25 V HA 0.026 4.176 4.120 0.050 0.000 0.276 25 V C 0.848 177.117 176.094 0.292 0.000 1.040 25 V CA 0.648 63.096 62.300 0.246 0.000 1.008 25 V CB 0.588 32.523 31.823 0.188 0.000 0.990 25 V HN 1.085 nan 8.190 nan 0.000 0.477 26 T N 0.201 114.927 114.554 0.287 0.000 3.015 26 T HA 0.238 4.618 4.350 0.050 0.000 0.250 26 T C 0.144 175.022 174.700 0.297 0.000 1.057 26 T CA 0.040 62.302 62.100 0.270 0.000 1.066 26 T CB 0.200 69.202 68.868 0.224 0.000 0.959 26 T HN 0.636 nan 8.240 nan 0.000 0.488 27 D N 0.034 120.651 120.400 0.362 0.000 2.736 27 D HA 0.558 5.228 4.640 0.050 0.000 0.223 27 D C -1.618 175.018 176.300 0.560 0.000 1.231 27 D CA -0.829 53.399 54.000 0.380 0.000 0.818 27 D CB 1.658 42.688 40.800 0.384 0.000 1.587 27 D HN 0.458 nan 8.370 nan 0.000 0.463 28 Y N -0.301 120.192 120.300 0.321 0.000 2.597 28 Y HA 0.781 5.361 4.550 0.050 0.000 0.340 28 Y C -2.089 173.663 175.900 -0.248 0.000 1.097 28 Y CA -1.529 56.657 58.100 0.144 0.000 1.037 28 Y CB 1.132 39.633 38.460 0.068 0.000 1.305 28 Y HN 0.357 nan 8.280 nan 0.000 0.463 29 L N 3.371 124.363 121.223 -0.385 0.000 2.415 29 L HA 0.484 4.854 4.340 0.050 0.000 0.268 29 L C -1.477 175.332 176.870 -0.101 0.000 0.984 29 L CA -0.318 54.190 54.840 -0.554 0.000 0.853 29 L CB 1.098 42.424 42.059 -1.222 0.000 1.215 29 L HN 0.813 nan 8.230 nan 0.000 0.419 30 D N 4.138 124.536 120.400 -0.002 0.000 2.280 30 D HA 0.217 4.887 4.640 0.050 0.000 0.243 30 D C 0.910 177.204 176.300 -0.010 0.000 1.129 30 D CA -0.130 53.883 54.000 0.022 0.000 0.848 30 D CB 1.250 42.099 40.800 0.083 0.000 1.107 30 D HN 0.638 nan 8.370 nan 0.000 0.471 31 L N 2.470 123.690 121.223 -0.005 0.000 2.376 31 L HA 0.047 4.417 4.340 0.050 0.000 0.219 31 L C 0.854 177.722 176.870 -0.004 0.000 1.133 31 L CA 0.735 55.582 54.840 0.011 0.000 0.816 31 L CB 0.046 42.132 42.059 0.045 0.000 0.933 31 L HN 0.430 nan 8.230 nan 0.000 0.449 32 E N 0.242 120.433 120.200 -0.016 0.000 3.568 32 E HA 0.208 4.588 4.350 0.050 0.000 0.213 32 E C -2.307 174.284 176.600 -0.014 0.000 1.197 32 E CA -1.823 54.567 56.400 -0.017 0.000 1.126 32 E CB 0.957 30.641 29.700 -0.027 0.000 1.285 32 E HN 0.031 nan 8.360 nan 0.000 0.418 33 P HA 0.065 nan 4.420 nan 0.000 0.271 33 P C -0.355 176.947 177.300 0.004 0.000 1.218 33 P CA -0.239 62.866 63.100 0.009 0.000 0.780 33 P CB 0.769 32.477 31.700 0.014 0.000 0.901 34 D N 1.135 121.540 120.400 0.009 0.000 2.361 34 D HA -0.017 4.653 4.640 0.050 0.000 0.239 34 D C 1.036 177.339 176.300 0.005 0.000 1.200 34 D CA 0.058 54.060 54.000 0.004 0.000 0.915 34 D CB 0.129 40.933 40.800 0.008 0.000 1.170 34 D HN 0.326 nan 8.370 nan 0.000 0.444 35 D N -0.558 119.843 120.400 0.001 0.000 2.133 35 D HA -0.122 4.548 4.640 0.050 0.000 0.192 35 D C 0.181 176.482 176.300 0.002 0.000 1.001 35 D CA 1.188 55.188 54.000 -0.000 0.000 0.844 35 D CB 0.159 40.958 40.800 -0.002 0.000 0.944 35 D HN 0.058 nan 8.370 nan 0.000 0.447 36 V N 1.588 121.505 119.914 0.006 0.000 2.284 36 V HA 0.300 4.450 4.120 0.050 0.000 0.274 36 V C -2.273 173.833 176.094 0.019 0.000 1.023 36 V CA -1.483 60.822 62.300 0.008 0.000 0.808 36 V CB 1.242 33.067 31.823 0.003 0.000 1.035 36 V HN -0.033 nan 8.190 nan 0.000 0.445 37 P HA 0.284 nan 4.420 nan 0.000 0.271 37 P C -0.491 176.846 177.300 0.063 0.000 1.216 37 P CA -0.337 62.796 63.100 0.055 0.000 0.771 37 P CB 0.608 32.351 31.700 0.071 0.000 0.864 38 K N 3.313 123.773 120.400 0.100 0.000 2.284 38 K HA 0.234 4.584 4.320 0.050 0.000 0.287 38 K C 0.149 176.833 176.600 0.140 0.000 1.081 38 K CA -0.441 55.910 56.287 0.108 0.000 0.910 38 K CB 0.599 33.252 32.500 0.255 0.000 1.088 38 K HN 0.149 nan 8.250 nan 0.000 0.478 39 R N 3.658 124.173 120.500 0.025 0.000 2.612 39 R HA 0.108 4.478 4.340 0.050 0.000 0.273 39 R C -0.572 175.695 176.300 -0.056 0.000 1.376 39 R CA -0.246 55.896 56.100 0.069 0.000 1.171 39 R CB -0.466 29.864 30.300 0.050 0.000 1.151 39 R HN 0.470 nan 8.270 nan 0.000 0.560 40 Y N 0.306 120.556 120.300 -0.083 0.000 2.304 40 Y HA 0.075 4.657 4.550 0.055 0.000 0.327 40 Y C 1.047 176.881 175.900 -0.110 0.000 1.209 40 Y CA -0.134 57.876 58.100 -0.150 0.000 1.299 40 Y CB 0.829 39.196 38.460 -0.156 0.000 1.249 40 Y HN 0.413 nan 8.280 nan 0.000 0.519 41 c N 2.435 121.062 118.600 0.046 0.000 2.466 41 c HA 0.868 5.468 4.570 0.050 0.000 0.379 41 c C 0.303 174.440 174.090 0.077 0.000 1.251 41 c CA -0.605 55.803 56.329 0.130 0.000 2.263 41 c CB -0.297 42.286 42.510 0.122 0.000 2.511 41 c HN 0.856 nan 8.230 nan 0.000 0.573 42 A N 1.315 124.244 122.820 0.182 0.000 2.574 42 A HA 0.960 5.310 4.320 0.050 0.000 0.297 42 A C -0.939 176.792 177.584 0.243 0.000 1.062 42 A CA -0.037 51.997 52.037 -0.004 0.000 0.686 42 A CB 1.229 19.993 19.000 -0.394 0.000 1.285 42 A HN 1.664 nan 8.150 nan 0.000 0.403 43 A N 0.252 123.192 122.820 0.200 0.000 2.594 43 A HA 0.917 5.267 4.320 0.050 0.000 0.291 43 A C -1.382 176.223 177.584 0.036 0.000 1.105 43 A CA -0.261 51.823 52.037 0.077 0.000 0.694 43 A CB 1.192 20.178 19.000 -0.023 0.000 1.291 43 A HN 2.296 nan 8.150 nan 0.000 0.410 44 L N -2.377 118.841 121.223 -0.009 0.000 2.465 44 L HA 1.023 5.393 4.340 0.050 0.000 0.257 44 L C -0.341 176.534 176.870 0.008 0.000 0.988 44 L CA -0.705 54.161 54.840 0.043 0.000 0.827 44 L CB 1.641 43.750 42.059 0.083 0.000 1.397 44 L HN 1.355 nan 8.230 nan 0.000 0.410 45 A N 0.987 123.823 122.820 0.026 0.000 2.337 45 A HA 1.010 5.360 4.320 0.050 0.000 0.329 45 A C -0.487 177.131 177.584 0.057 0.000 1.146 45 A CA -0.062 51.971 52.037 -0.007 0.000 0.800 45 A CB 1.434 20.417 19.000 -0.027 0.000 1.220 45 A HN 1.525 nan 8.150 nan 0.000 0.472 46 A N 1.114 123.963 122.820 0.048 0.000 2.374 46 A HA 0.911 5.261 4.320 0.050 0.000 0.305 46 A C 0.016 177.728 177.584 0.213 0.000 1.053 46 A CA 0.090 52.222 52.037 0.158 0.000 0.726 46 A CB 1.349 20.351 19.000 0.003 0.000 1.229 46 A HN 2.244 nan 8.150 nan 0.000 0.431 47 G N -0.171 108.819 108.800 0.317 0.000 2.600 47 G HA2 0.594 4.584 3.960 0.050 0.000 0.293 47 G HA3 0.594 4.584 3.960 0.050 0.000 0.293 47 G C -1.066 173.922 174.900 0.146 0.000 1.408 47 G CA -0.366 44.862 45.100 0.214 0.000 0.782 47 G HN 0.697 nan 8.290 nan 0.000 0.482 48 T N 0.375 114.977 114.554 0.079 0.000 2.824 48 T HA 0.684 5.064 4.350 0.050 0.000 0.280 48 T C -0.086 174.622 174.700 0.013 0.000 0.995 48 T CA 0.159 62.267 62.100 0.013 0.000 1.009 48 T CB 1.463 70.328 68.868 -0.005 0.000 0.955 48 T HN 1.213 nan 8.240 nan 0.000 0.452 49 A N 2.068 124.889 122.820 0.001 0.000 2.332 49 A HA 0.632 4.982 4.320 0.050 0.000 0.300 49 A C 0.583 178.166 177.584 -0.003 0.000 1.153 49 A CA -0.741 51.298 52.037 0.004 0.000 0.764 49 A CB 0.493 19.499 19.000 0.009 0.000 1.174 49 A HN 0.886 nan 8.150 nan 0.000 0.467 50 S N 1.325 117.024 115.700 -0.002 0.000 3.631 50 S HA -0.132 4.368 4.470 0.050 0.000 0.366 50 S C 1.474 176.070 174.600 -0.008 0.000 0.993 50 S CA 1.797 59.995 58.200 -0.004 0.000 1.167 50 S CB -1.492 61.707 63.200 -0.002 0.000 0.909 50 S HN 2.787 nan 8.310 nan 0.000 0.478 51 G N -0.587 108.207 108.800 -0.010 0.000 2.179 51 G HA2 -0.313 3.677 3.960 0.050 0.000 0.260 51 G HA3 -0.313 3.677 3.960 0.050 0.000 0.260 51 G C -0.170 174.714 174.900 -0.027 0.000 0.977 51 G CA 0.617 45.708 45.100 -0.015 0.000 0.641 51 G HN 0.560 nan 8.290 nan 0.000 0.533 52 K N 0.568 120.950 120.400 -0.030 0.000 2.185 52 K HA 0.601 4.951 4.320 0.050 0.000 0.269 52 K C 0.556 177.110 176.600 -0.076 0.000 0.987 52 K CA -0.784 55.477 56.287 -0.044 0.000 0.865 52 K CB 1.754 34.239 32.500 -0.026 0.000 1.090 52 K HN 0.262 nan 8.250 nan 0.000 0.450 53 L N 3.336 124.475 121.223 -0.141 0.000 2.410 53 L HA 0.146 4.516 4.340 0.050 0.000 0.273 53 L C 0.560 177.337 176.870 -0.155 0.000 1.152 53 L CA 0.325 55.005 54.840 -0.268 0.000 0.855 53 L CB 0.262 41.964 42.059 -0.595 0.000 1.129 53 L HN 0.265 nan 8.230 nan 0.000 0.463 54 K N 3.724 124.085 120.400 -0.065 0.000 2.477 54 K HA 0.593 4.943 4.320 0.050 0.000 0.255 54 K C -1.132 175.532 176.600 0.107 0.000 0.952 54 K CA -0.767 55.534 56.287 0.024 0.000 0.826 54 K CB 2.736 35.260 32.500 0.040 0.000 1.331 54 K HN 0.485 nan 8.250 nan 0.000 0.437 55 E N 0.477 120.744 120.200 0.111 0.000 2.314 55 E HA 0.589 4.969 4.350 0.050 0.000 0.272 55 E C -1.351 175.341 176.600 0.153 0.000 0.884 55 E CA -0.940 55.541 56.400 0.136 0.000 0.753 55 E CB 2.516 32.282 29.700 0.110 0.000 1.213 55 E HN 0.631 nan 8.360 nan 0.000 0.432 56 A N 3.479 126.384 122.820 0.142 0.000 2.342 56 A HA 0.730 5.080 4.320 0.050 0.000 0.323 56 A C -0.941 176.751 177.584 0.180 0.000 1.125 56 A CA -0.546 51.595 52.037 0.174 0.000 0.785 56 A CB 0.579 19.670 19.000 0.152 0.000 1.221 56 A HN 0.509 nan 8.150 nan 0.000 0.463 57 L N 1.368 122.725 121.223 0.223 0.000 2.341 57 L HA 0.605 4.975 4.340 0.050 0.000 0.267 57 L C -0.995 176.005 176.870 0.217 0.000 1.009 57 L CA -0.833 54.110 54.840 0.173 0.000 0.819 57 L CB 2.003 44.144 42.059 0.136 0.000 1.323 57 L HN 0.801 nan 8.230 nan 0.000 0.425 58 Y N 0.780 121.027 120.300 -0.089 0.000 2.373 58 Y HA 0.528 5.107 4.550 0.049 0.000 0.336 58 Y C -1.188 174.502 175.900 -0.350 0.000 0.979 58 Y CA -0.581 57.327 58.100 -0.319 0.000 1.080 58 Y CB 1.292 39.614 38.460 -0.231 0.000 1.190 58 Y HN 0.525 nan 8.280 nan 0.000 0.446 59 H N 4.974 123.406 119.070 -1.063 0.000 2.538 59 H HA 0.479 5.064 4.556 0.047 0.000 0.353 59 H C -1.928 172.809 175.328 -0.984 0.000 1.109 59 H CA -0.687 54.752 56.048 -1.015 0.000 1.192 59 H CB 1.750 30.564 29.762 -1.580 0.000 1.555 59 H HN 0.604 nan 8.280 nan 0.000 0.518 60 Y N 2.096 122.082 120.300 -0.523 0.000 2.362 60 Y HA 0.224 4.804 4.550 0.049 0.000 0.326 60 Y C -1.645 174.046 175.900 -0.348 0.000 1.083 60 Y CA -1.153 56.663 58.100 -0.473 0.000 1.073 60 Y CB 1.460 39.580 38.460 -0.567 0.000 1.211 60 Y HN 0.643 nan 8.280 nan 0.000 0.433 61 D N 8.522 128.284 120.400 -1.063 0.000 2.317 61 D HA 0.317 4.987 4.640 0.050 0.000 0.234 61 D C -2.108 173.448 176.300 -1.239 0.000 1.112 61 D CA -2.388 50.865 54.000 -1.244 0.000 0.840 61 D CB 2.266 42.221 40.800 -1.409 0.000 1.078 61 D HN 0.387 nan 8.370 nan 0.000 0.486 62 P HA 0.003 nan 4.420 nan 0.000 0.241 62 P C 0.689 177.766 177.300 -0.372 0.000 1.191 62 P CA 0.492 63.159 63.100 -0.723 0.000 0.771 62 P CB 0.796 32.321 31.700 -0.292 0.000 0.929 63 K N -0.165 120.019 120.400 -0.360 0.000 2.121 63 K HA 0.021 4.371 4.320 0.050 0.000 0.203 63 K C 2.116 178.595 176.600 -0.201 0.000 1.041 63 K CA 1.784 57.940 56.287 -0.218 0.000 0.969 63 K CB -0.515 31.880 32.500 -0.176 0.000 0.799 63 K HN 0.135 nan 8.250 nan 0.000 0.456 64 T N -0.919 113.481 114.554 -0.256 0.000 3.067 64 T HA -0.023 4.357 4.350 0.050 0.000 0.261 64 T C 0.642 175.255 174.700 -0.144 0.000 1.110 64 T CA 0.228 62.227 62.100 -0.169 0.000 1.113 64 T CB 0.176 68.951 68.868 -0.156 0.000 0.917 64 T HN 0.091 nan 8.240 nan 0.000 0.499 65 Q N -0.160 119.499 119.800 -0.234 0.000 2.324 65 Q HA -0.172 4.198 4.340 0.050 0.000 0.200 65 Q C -0.242 175.742 176.000 -0.026 0.000 0.645 65 Q CA 1.318 57.059 55.803 -0.104 0.000 1.377 65 Q CB -2.488 26.277 28.738 0.046 0.000 1.486 65 Q HN 0.762 nan 8.270 nan 0.000 0.796 66 D N 0.990 121.342 120.400 -0.081 0.000 2.487 66 D HA 0.190 4.860 4.640 0.050 0.000 0.243 66 D C -0.593 175.790 176.300 0.139 0.000 1.154 66 D CA 1.065 55.114 54.000 0.082 0.000 0.876 66 D CB 0.575 41.472 40.800 0.162 0.000 1.161 66 D HN 0.067 nan 8.370 nan 0.000 0.478 67 T N 4.287 118.968 114.554 0.212 0.000 2.921 67 T HA 0.577 4.957 4.350 0.050 0.000 0.297 67 T C -0.887 173.909 174.700 0.160 0.000 1.013 67 T CA -0.677 61.473 62.100 0.083 0.000 0.990 67 T CB 0.453 69.411 68.868 0.150 0.000 1.023 67 T HN 0.334 nan 8.240 nan 0.000 0.447 68 F N 0.370 120.258 119.950 -0.102 0.000 2.631 68 F HA 0.820 5.375 4.527 0.046 0.000 0.308 68 F C -1.972 173.745 175.800 -0.138 0.000 1.097 68 F CA -1.593 56.388 58.000 -0.033 0.000 0.952 68 F CB 1.046 40.027 39.000 -0.032 0.000 1.307 68 F HN 0.416 nan 8.300 nan 0.000 0.450 69 Y N 0.267 120.745 120.300 0.296 0.000 2.509 69 Y HA 0.651 5.230 4.550 0.049 0.000 0.341 69 Y C -0.879 175.183 175.900 0.270 0.000 1.038 69 Y CA -0.630 57.623 58.100 0.255 0.000 1.089 69 Y CB 2.201 40.794 38.460 0.221 0.000 1.241 69 Y HN 0.665 nan 8.280 nan 0.000 0.468 70 D N 0.028 120.678 120.400 0.418 0.000 2.661 70 D HA 0.680 5.350 4.640 0.050 0.000 0.228 70 D C -1.581 174.902 176.300 0.305 0.000 1.183 70 D CA -0.497 53.709 54.000 0.343 0.000 0.844 70 D CB 2.567 43.546 40.800 0.299 0.000 1.555 70 D HN 0.152 nan 8.370 nan 0.000 0.453 71 V N 1.047 121.126 119.914 0.276 0.000 2.656 71 V HA 0.732 4.882 4.120 0.050 0.000 0.307 71 V C -0.697 175.538 176.094 0.235 0.000 1.051 71 V CA -0.502 61.929 62.300 0.219 0.000 0.893 71 V CB 1.937 33.853 31.823 0.155 0.000 0.999 71 V HN 0.632 nan 8.190 nan 0.000 0.426 72 S N 2.550 118.373 115.700 0.205 0.000 2.541 72 S HA 0.522 5.022 4.470 0.050 0.000 0.280 72 S C -0.890 173.755 174.600 0.075 0.000 1.112 72 S CA -0.883 57.414 58.200 0.162 0.000 0.925 72 S CB 1.988 65.297 63.200 0.182 0.000 1.067 72 S HN 0.755 nan 8.310 nan 0.000 0.479 73 E N 1.343 121.565 120.200 0.035 0.000 2.227 73 E HA 0.349 4.729 4.350 0.050 0.000 0.282 73 E C -1.112 175.469 176.600 -0.032 0.000 1.015 73 E CA -0.612 55.785 56.400 -0.005 0.000 0.823 73 E CB 0.771 30.466 29.700 -0.008 0.000 1.081 73 E HN 0.212 nan 8.360 nan 0.000 0.396 74 L N 3.370 124.556 121.223 -0.063 0.000 2.325 74 L HA 0.179 4.549 4.340 0.050 0.000 0.279 74 L C -0.021 176.846 176.870 -0.006 0.000 1.054 74 L CA -0.228 54.579 54.840 -0.054 0.000 0.804 74 L CB 1.110 43.076 42.059 -0.155 0.000 1.200 74 L HN 0.371 nan 8.230 nan 0.000 0.436 75 Q N 1.935 121.768 119.800 0.056 0.000 2.309 75 Q HA 0.499 4.869 4.340 0.050 0.000 0.264 75 Q C -0.911 175.187 176.000 0.164 0.000 1.008 75 Q CA -0.766 55.078 55.803 0.068 0.000 0.853 75 Q CB 2.363 31.107 28.738 0.009 0.000 1.314 75 Q HN 0.305 nan 8.270 nan 0.000 0.448 76 V N 3.240 123.238 119.914 0.139 0.000 2.530 76 V HA 0.065 4.215 4.120 0.050 0.000 0.282 76 V C 1.053 177.135 176.094 -0.019 0.000 1.048 76 V CA -0.048 62.312 62.300 0.100 0.000 0.997 76 V CB 0.960 32.846 31.823 0.106 0.000 0.987 76 V HN 0.691 nan 8.190 nan 0.000 0.477 77 E N 2.392 122.524 120.200 -0.113 0.000 2.244 77 E HA 0.150 4.530 4.350 0.050 0.000 0.196 77 E C 0.667 177.206 176.600 -0.101 0.000 0.939 77 E CA 0.767 57.111 56.400 -0.093 0.000 0.884 77 E CB 0.724 30.371 29.700 -0.087 0.000 0.850 77 E HN 0.840 nan 8.360 nan 0.000 0.481 78 S N -0.627 114.974 115.700 -0.165 0.000 2.655 78 S HA 0.313 4.813 4.470 0.050 0.000 0.266 78 S C -1.001 173.511 174.600 -0.147 0.000 1.149 78 S CA -1.002 57.131 58.200 -0.112 0.000 0.818 78 S CB 0.935 64.084 63.200 -0.086 0.000 1.130 78 S HN 0.023 nan 8.310 nan 0.000 0.476 79 L N 2.236 123.435 121.223 -0.040 0.000 2.534 79 L HA 0.530 4.900 4.340 0.050 0.000 0.271 79 L C 1.382 178.230 176.870 -0.037 0.000 1.178 79 L CA 2.268 57.142 54.840 0.058 0.000 0.907 79 L CB -0.468 41.678 42.059 0.144 0.000 1.164 79 L HN 1.692 nan 8.230 nan 0.000 0.482 80 G N 3.170 111.942 108.800 -0.047 0.000 2.162 80 G HA2 -0.279 3.711 3.960 0.050 0.000 0.260 80 G HA3 -0.279 3.711 3.960 0.050 0.000 0.260 80 G C 0.335 174.919 174.900 -0.527 0.000 0.976 80 G CA 0.430 45.254 45.100 -0.460 0.000 0.655 80 G HN 0.591 nan 8.290 nan 0.000 0.533 81 K N -0.370 119.552 120.400 -0.797 0.000 2.507 81 K HA 0.626 4.976 4.320 0.050 0.000 0.252 81 K C -1.245 174.878 176.600 -0.795 0.000 0.943 81 K CA -0.680 55.282 56.287 -0.541 0.000 0.808 81 K CB 1.617 33.960 32.500 -0.261 0.000 1.142 81 K HN 0.180 nan 8.250 nan 0.000 0.426 82 Y N -0.299 120.098 120.300 0.161 0.000 2.576 82 Y HA 0.405 4.985 4.550 0.051 0.000 0.346 82 Y C 0.086 176.060 175.900 0.124 0.000 1.018 82 Y CA -0.960 57.223 58.100 0.138 0.000 1.050 82 Y CB 2.458 41.031 38.460 0.188 0.000 1.280 82 Y HN 0.312 nan 8.280 nan 0.000 0.474 83 T N 1.938 116.607 114.554 0.192 0.000 2.792 83 T HA 0.743 5.123 4.350 0.050 0.000 0.280 83 T C -0.832 173.874 174.700 0.011 0.000 0.990 83 T CA -0.698 61.466 62.100 0.107 0.000 0.960 83 T CB 0.875 69.748 68.868 0.010 0.000 0.939 83 T HN 0.722 nan 8.240 nan 0.000 0.439 84 A N 3.992 126.738 122.820 -0.124 0.000 2.291 84 A HA 0.619 4.969 4.320 0.050 0.000 0.311 84 A C -0.112 177.422 177.584 -0.083 0.000 1.224 84 A CA -0.891 50.976 52.037 -0.284 0.000 0.821 84 A CB 0.451 18.866 19.000 -0.975 0.000 1.172 84 A HN 0.698 nan 8.150 nan 0.000 0.494 85 N N 2.517 121.213 118.700 -0.007 0.000 2.411 85 N HA 0.423 5.193 4.740 0.050 0.000 0.259 85 N C -0.738 174.815 175.510 0.072 0.000 1.103 85 N CA 0.275 53.328 53.050 0.006 0.000 0.954 85 N CB 0.609 39.066 38.487 -0.051 0.000 1.085 85 N HN 0.599 nan 8.380 nan 0.000 0.485 86 F N 0.425 120.464 119.950 0.148 0.000 2.397 86 F HA 0.586 5.134 4.527 0.036 0.000 0.331 86 F C 0.353 176.230 175.800 0.129 0.000 1.090 86 F CA -1.208 56.900 58.000 0.179 0.000 1.065 86 F CB 0.909 40.079 39.000 0.284 0.000 1.184 86 F HN 0.187 nan 8.300 nan 0.000 0.499 87 K N 1.972 122.562 120.400 0.317 0.000 2.324 87 K HA 0.432 4.782 4.320 0.050 0.000 0.253 87 K C -1.291 175.486 176.600 0.296 0.000 0.932 87 K CA -1.061 55.360 56.287 0.223 0.000 0.799 87 K CB 2.430 35.006 32.500 0.127 0.000 1.154 87 K HN 0.787 nan 8.250 nan 0.000 0.425 88 K N 2.555 123.116 120.400 0.268 0.000 2.298 88 K HA 0.198 4.548 4.320 0.050 0.000 0.280 88 K C -0.372 176.348 176.600 0.199 0.000 1.032 88 K CA -0.600 55.834 56.287 0.245 0.000 0.958 88 K CB 0.872 33.479 32.500 0.179 0.000 0.978 88 K HN 0.631 nan 8.250 nan 0.000 0.472 89 V N 0.251 120.304 119.914 0.231 0.000 3.130 89 V HA 0.449 4.599 4.120 0.050 0.000 0.310 89 V C -0.709 175.502 176.094 0.195 0.000 1.158 89 V CA -1.088 61.316 62.300 0.174 0.000 1.029 89 V CB 1.608 33.514 31.823 0.139 0.000 1.057 89 V HN 0.955 nan 8.190 nan 0.000 0.436 90 D N 1.225 121.691 120.400 0.110 0.000 2.414 90 D HA 0.170 4.840 4.640 0.050 0.000 0.259 90 D C 1.071 177.295 176.300 -0.128 0.000 1.269 90 D CA 0.042 54.089 54.000 0.079 0.000 1.028 90 D CB 0.492 41.324 40.800 0.053 0.000 1.093 90 D HN 0.839 nan 8.370 nan 0.000 0.545 91 K N -0.805 119.416 120.400 -0.298 0.000 2.362 91 K HA -0.065 4.285 4.320 0.050 0.000 0.200 91 K C 0.490 176.865 176.600 -0.375 0.000 1.046 91 K CA 0.728 56.583 56.287 -0.721 0.000 0.952 91 K CB -0.329 31.832 32.500 -0.565 0.000 0.753 91 K HN 0.228 nan 8.250 nan 0.000 0.466 92 N N 0.642 119.233 118.700 -0.182 0.000 2.336 92 N HA 0.029 4.798 4.740 0.050 0.000 0.189 92 N C 0.812 176.282 175.510 -0.066 0.000 1.113 92 N CA 0.921 53.910 53.050 -0.103 0.000 0.858 92 N CB 1.048 39.501 38.487 -0.057 0.000 0.970 92 N HN 0.556 nan 8.380 nan 0.000 0.471 93 G N 1.125 109.889 108.800 -0.060 0.000 2.176 93 G HA2 -0.240 3.750 3.960 0.050 0.000 0.253 93 G HA3 -0.240 3.750 3.960 0.050 0.000 0.253 93 G C -0.154 174.756 174.900 0.017 0.000 0.979 93 G CA -0.438 44.658 45.100 -0.006 0.000 0.641 93 G HN 0.288 nan 8.290 nan 0.000 0.530 94 N N 0.573 119.281 118.700 0.013 0.000 2.497 94 N HA 0.314 5.084 4.740 0.050 0.000 0.268 94 N C 0.619 176.158 175.510 0.047 0.000 1.171 94 N CA 0.053 53.119 53.050 0.026 0.000 0.948 94 N CB 1.751 40.251 38.487 0.022 0.000 1.069 94 N HN 0.115 nan 8.380 nan 0.000 0.460 95 V N 3.161 123.104 119.914 0.048 0.000 2.521 95 V HA -0.003 4.147 4.120 0.050 0.000 0.286 95 V C 1.471 177.601 176.094 0.060 0.000 1.034 95 V CA 0.431 62.767 62.300 0.060 0.000 1.045 95 V CB 0.667 32.519 31.823 0.048 0.000 0.974 95 V HN 0.660 nan 8.190 nan 0.000 0.480 96 K N 3.101 123.547 120.400 0.077 0.000 2.329 96 K HA 0.309 4.659 4.320 0.050 0.000 0.198 96 K C -0.405 176.231 176.600 0.060 0.000 1.085 96 K CA 0.405 56.734 56.287 0.070 0.000 0.961 96 K CB 1.014 33.568 32.500 0.089 0.000 0.971 96 K HN 0.484 nan 8.250 nan 0.000 0.502 97 V N 1.674 121.631 119.914 0.072 0.000 2.569 97 V HA 0.389 4.539 4.120 0.050 0.000 0.301 97 V C -0.544 175.582 176.094 0.053 0.000 1.044 97 V CA -1.227 61.106 62.300 0.056 0.000 0.874 97 V CB 1.375 33.234 31.823 0.062 0.000 1.002 97 V HN 0.230 nan 8.190 nan 0.000 0.424 98 A N 4.137 126.972 122.820 0.026 0.000 2.346 98 A HA 0.615 4.965 4.320 0.050 0.000 0.252 98 A C 0.326 177.899 177.584 -0.018 0.000 1.089 98 A CA -0.203 51.842 52.037 0.013 0.000 0.797 98 A CB 0.429 19.430 19.000 0.003 0.000 1.047 98 A HN 0.797 nan 8.150 nan 0.000 0.494 99 V N 0.828 120.725 119.914 -0.028 0.000 2.788 99 V HA 0.332 4.482 4.120 0.050 0.000 0.307 99 V C 0.879 176.920 176.094 -0.088 0.000 1.069 99 V CA 1.246 63.498 62.300 -0.080 0.000 1.173 99 V CB 0.781 32.573 31.823 -0.051 0.000 0.925 99 V HN 1.043 nan 8.190 nan 0.000 0.492 100 T N 2.909 117.383 114.554 -0.133 0.000 2.932 100 T HA 0.561 4.941 4.350 0.050 0.000 0.318 100 T C 0.759 175.401 174.700 -0.096 0.000 1.265 100 T CA 0.136 62.179 62.100 -0.094 0.000 1.036 100 T CB 1.715 70.538 68.868 -0.075 0.000 1.209 100 T HN 0.812 nan 8.240 nan 0.000 0.484 101 A N 2.326 125.109 122.820 -0.061 0.000 1.948 101 A HA 0.099 4.449 4.320 0.050 0.000 0.220 101 A C 2.104 179.693 177.584 0.008 0.000 1.177 101 A CA 2.293 54.301 52.037 -0.047 0.000 0.636 101 A CB -1.124 17.847 19.000 -0.048 0.000 0.815 101 A HN 1.074 nan 8.150 nan 0.000 0.449 102 G N -1.251 107.560 108.800 0.017 0.000 2.956 102 G HA2 0.105 4.095 3.960 0.050 0.000 0.207 102 G HA3 0.105 4.095 3.960 0.050 0.000 0.207 102 G C 0.076 175.055 174.900 0.132 0.000 1.162 102 G CA -0.057 45.104 45.100 0.101 0.000 0.796 102 G HN 0.404 nan 8.290 nan 0.000 0.527 103 N N 0.240 118.940 118.700 -0.001 0.000 2.626 103 N HA 0.474 5.244 4.740 0.050 0.000 0.242 103 N C -1.273 174.051 175.510 -0.310 0.000 1.005 103 N CA -0.584 52.301 53.050 -0.276 0.000 0.905 103 N CB 0.986 39.037 38.487 -0.727 0.000 1.128 103 N HN 0.451 nan 8.380 nan 0.000 0.512 104 Y N -0.175 120.184 120.300 0.099 0.000 2.656 104 Y HA 0.648 5.201 4.550 0.005 0.000 0.334 104 Y C -1.668 174.582 175.900 0.583 0.000 1.179 104 Y CA -1.647 56.602 58.100 0.248 0.000 1.050 104 Y CB 0.648 39.124 38.460 0.027 0.000 1.308 104 Y HN 0.268 nan 8.280 nan 0.000 0.456 105 Y N -0.686 119.890 120.300 0.461 0.000 2.536 105 Y HA 0.827 5.416 4.550 0.065 0.000 0.347 105 Y C -0.290 175.872 175.900 0.435 0.000 1.000 105 Y CA -1.012 57.274 58.100 0.309 0.000 1.051 105 Y CB 1.478 40.075 38.460 0.228 0.000 1.259 105 Y HN 0.876 nan 8.280 nan 0.000 0.468 106 T N -0.115 114.745 114.554 0.509 0.000 2.918 106 T HA 0.629 5.009 4.350 0.050 0.000 0.283 106 T C -1.269 173.765 174.700 0.558 0.000 1.001 106 T CA -0.422 61.942 62.100 0.440 0.000 1.041 106 T CB 1.326 70.414 68.868 0.367 0.000 1.028 106 T HN 0.710 nan 8.240 nan 0.000 0.511 107 F N 0.621 120.756 119.950 0.309 0.000 2.573 107 F HA 0.530 5.073 4.527 0.027 0.000 0.316 107 F C -0.942 174.991 175.800 0.221 0.000 1.148 107 F CA -0.347 57.844 58.000 0.318 0.000 0.940 107 F CB 2.194 41.458 39.000 0.440 0.000 1.214 107 F HN 0.781 nan 8.300 nan 0.000 0.448 108 T N 5.392 119.818 114.554 -0.214 0.000 2.841 108 T HA 0.428 4.808 4.350 0.050 0.000 0.285 108 T C -1.121 173.331 174.700 -0.413 0.000 0.991 108 T CA -0.578 61.398 62.100 -0.207 0.000 0.966 108 T CB 1.698 70.503 68.868 -0.106 0.000 0.962 108 T HN 0.301 nan 8.240 nan 0.000 0.438 109 V N 5.430 125.053 119.914 -0.486 0.000 2.353 109 V HA 0.182 4.332 4.120 0.050 0.000 0.264 109 V C 1.090 176.948 176.094 -0.393 0.000 1.049 109 V CA -0.123 61.821 62.300 -0.593 0.000 0.896 109 V CB 0.399 31.603 31.823 -1.030 0.000 1.025 109 V HN 0.960 nan 8.190 nan 0.000 0.475 110 M N 3.947 123.434 119.600 -0.189 0.000 2.388 110 M HA 0.152 4.662 4.480 0.050 0.000 0.265 110 M C 0.164 176.498 176.300 0.057 0.000 1.088 110 M CA 1.361 56.636 55.300 -0.042 0.000 1.134 110 M CB 0.265 32.893 32.600 0.046 0.000 1.384 110 M HN 0.637 nan 8.290 nan 0.000 0.447 111 Y N -0.376 119.883 120.300 -0.068 0.000 2.521 111 Y HA 0.618 5.198 4.550 0.049 0.000 0.332 111 Y C -1.947 173.971 175.900 0.031 0.000 1.121 111 Y CA -1.433 56.667 58.100 0.000 0.000 1.037 111 Y CB 1.225 39.678 38.460 -0.011 0.000 1.330 111 Y HN -0.078 nan 8.280 nan 0.000 0.452 112 A N 4.253 126.548 122.820 -0.874 0.000 2.589 112 A HA 0.734 5.084 4.320 0.050 0.000 0.296 112 A C -1.754 175.520 177.584 -0.516 0.000 1.062 112 A CA -0.134 51.629 52.037 -0.457 0.000 0.686 112 A CB 1.560 20.628 19.000 0.112 0.000 1.282 112 A HN 0.855 nan 8.150 nan 0.000 0.404 113 D N -0.665 119.675 120.400 -0.099 0.000 3.076 113 D HA 0.350 5.020 4.640 0.050 0.000 0.301 113 D C 0.405 176.822 176.300 0.195 0.000 1.260 113 D CA 0.325 54.353 54.000 0.046 0.000 1.027 113 D CB -0.085 40.779 40.800 0.107 0.000 1.370 113 D HN 0.332 nan 8.370 nan 0.000 0.602 114 D N -0.667 119.815 120.400 0.137 0.000 2.219 114 D HA -0.126 4.544 4.640 0.050 0.000 0.205 114 D C 1.188 177.544 176.300 0.093 0.000 0.970 114 D CA 1.795 55.852 54.000 0.094 0.000 0.851 114 D CB -0.229 40.594 40.800 0.038 0.000 0.943 114 D HN 0.299 nan 8.370 nan 0.000 0.488 115 S N -1.289 114.521 115.700 0.182 0.000 2.559 115 S HA 0.225 4.725 4.470 0.050 0.000 0.226 115 S C 0.662 175.504 174.600 0.404 0.000 1.030 115 S CA 0.016 58.318 58.200 0.169 0.000 0.956 115 S CB 0.193 63.462 63.200 0.115 0.000 0.900 115 S HN 0.365 nan 8.310 nan 0.000 0.510 116 S N 0.146 116.167 115.700 0.535 0.000 2.607 116 S HA 0.924 5.424 4.470 0.050 0.000 0.273 116 S C -0.864 173.904 174.600 0.280 0.000 1.148 116 S CA -0.406 58.073 58.200 0.465 0.000 0.833 116 S CB 1.525 64.909 63.200 0.306 0.000 1.130 116 S HN 1.276 nan 8.310 nan 0.000 0.470 117 A N 0.284 123.147 122.820 0.071 0.000 2.608 117 A HA 0.788 5.138 4.320 0.050 0.000 0.292 117 A C -2.097 175.508 177.584 0.035 0.000 1.066 117 A CA -0.692 51.317 52.037 -0.047 0.000 0.676 117 A CB 1.418 20.140 19.000 -0.463 0.000 1.277 117 A HN 1.578 nan 8.150 nan 0.000 0.413 118 L N 1.714 122.983 121.223 0.076 0.000 2.381 118 L HA 0.870 5.240 4.340 0.050 0.000 0.274 118 L C -0.962 175.907 176.870 -0.002 0.000 0.988 118 L CA -0.498 54.391 54.840 0.083 0.000 0.824 118 L CB 1.288 43.421 42.059 0.123 0.000 1.263 118 L HN 0.858 nan 8.230 nan 0.000 0.410 119 I N 1.384 121.943 120.570 -0.018 0.000 2.846 119 I HA 0.604 4.804 4.170 0.050 0.000 0.307 119 I C -0.942 175.160 176.117 -0.025 0.000 1.053 119 I CA -0.331 60.847 61.300 -0.203 0.000 1.050 119 I CB 1.837 39.503 38.000 -0.557 0.000 1.239 119 I HN 0.694 nan 8.210 nan 0.000 0.439 120 H N 2.245 121.166 119.070 -0.250 0.000 2.524 120 H HA 0.665 5.240 4.556 0.031 0.000 0.353 120 H C -1.545 173.604 175.328 -0.299 0.000 1.136 120 H CA -0.361 55.509 56.048 -0.297 0.000 1.193 120 H CB 1.999 31.583 29.762 -0.297 0.000 1.558 120 H HN 0.865 nan 8.280 nan 0.000 0.515 121 T N 3.358 117.399 114.554 -0.856 0.000 2.909 121 T HA 0.352 4.732 4.350 0.050 0.000 0.299 121 T C -1.454 172.898 174.700 -0.580 0.000 1.073 121 T CA -0.496 61.349 62.100 -0.426 0.000 0.999 121 T CB 0.493 69.291 68.868 -0.117 0.000 1.098 121 T HN 0.686 nan 8.240 nan 0.000 0.477 122 c N 6.565 125.078 118.600 -0.144 0.000 2.316 122 c HA 0.780 5.380 4.570 0.050 0.000 0.324 122 c C -0.562 173.497 174.090 -0.050 0.000 1.226 122 c CA -0.893 55.369 56.329 -0.113 0.000 1.450 122 c CB -0.952 41.600 42.510 0.069 0.000 2.123 122 c HN 0.902 nan 8.230 nan 0.000 0.454 123 L N 7.296 128.417 121.223 -0.170 0.000 2.312 123 L HA 0.585 4.955 4.340 0.050 0.000 0.281 123 L C -0.326 176.343 176.870 -0.336 0.000 1.070 123 L CA 0.562 55.333 54.840 -0.115 0.000 0.805 123 L CB 0.504 42.474 42.059 -0.148 0.000 1.174 123 L HN 0.668 nan 8.230 nan 0.000 0.434 124 H N 5.263 124.217 119.070 -0.193 0.000 2.589 124 H HA 0.374 4.971 4.556 0.069 0.000 0.335 124 H C -0.987 174.325 175.328 -0.026 0.000 1.019 124 H CA -0.738 55.169 56.048 -0.234 0.000 1.213 124 H CB 1.746 31.133 29.762 -0.625 0.000 1.472 124 H HN 0.502 nan 8.280 nan 0.000 0.508 125 K N 2.799 123.266 120.400 0.111 0.000 2.668 125 K HA 0.348 4.698 4.320 0.050 0.000 0.246 125 K C 0.524 177.173 176.600 0.082 0.000 0.976 125 K CA 0.048 56.434 56.287 0.164 0.000 0.902 125 K CB 1.080 33.679 32.500 0.164 0.000 1.172 125 K HN 0.900 nan 8.250 nan 0.000 0.452 126 G N 3.856 112.700 108.800 0.074 0.000 2.611 126 G HA2 -0.420 3.570 3.960 0.050 0.000 0.301 126 G HA3 -0.420 3.570 3.960 0.050 0.000 0.301 126 G C 0.168 175.094 174.900 0.045 0.000 1.233 126 G CA 0.705 45.832 45.100 0.045 0.000 0.993 126 G HN 0.836 nan 8.290 nan 0.000 0.553 127 N N 1.128 119.844 118.700 0.026 0.000 2.276 127 N HA 0.168 4.938 4.740 0.050 0.000 0.212 127 N C 0.407 175.923 175.510 0.011 0.000 1.127 127 N CA 0.478 53.541 53.050 0.022 0.000 0.834 127 N CB 0.215 38.712 38.487 0.015 0.000 1.014 127 N HN 0.772 nan 8.380 nan 0.000 0.491 128 K N 0.186 120.588 120.400 0.004 0.000 2.202 128 K HA 0.100 4.450 4.320 0.050 0.000 0.264 128 K C -0.842 175.743 176.600 -0.024 0.000 1.010 128 K CA -0.324 55.953 56.287 -0.017 0.000 0.940 128 K CB 0.562 33.042 32.500 -0.033 0.000 0.983 128 K HN 0.038 nan 8.250 nan 0.000 0.475 129 D N 2.814 123.193 120.400 -0.035 0.000 2.441 129 D HA 0.288 4.958 4.640 0.050 0.000 0.231 129 D C -1.243 175.015 176.300 -0.069 0.000 1.073 129 D CA -0.346 53.628 54.000 -0.043 0.000 0.850 129 D CB 0.330 41.115 40.800 -0.025 0.000 1.062 129 D HN 0.268 nan 8.370 nan 0.000 0.524 130 L N 2.354 123.511 121.223 -0.110 0.000 2.333 130 L HA 0.837 5.207 4.340 0.050 0.000 0.269 130 L C 1.012 177.796 176.870 -0.143 0.000 1.010 130 L CA -1.034 53.726 54.840 -0.133 0.000 0.818 130 L CB 2.256 44.212 42.059 -0.173 0.000 1.306 130 L HN 0.396 nan 8.230 nan 0.000 0.430 131 G N -0.256 108.472 108.800 -0.121 0.000 2.820 131 G HA2 0.462 4.452 3.960 0.050 0.000 0.291 131 G HA3 0.462 4.452 3.960 0.050 0.000 0.291 131 G C -1.322 173.494 174.900 -0.141 0.000 1.323 131 G CA -0.570 44.467 45.100 -0.104 0.000 1.055 131 G HN 0.583 nan 8.290 nan 0.000 0.520 132 D N -1.020 119.311 120.400 -0.116 0.000 2.382 132 D HA 0.381 5.051 4.640 0.050 0.000 0.240 132 D C -0.281 175.850 176.300 -0.281 0.000 1.146 132 D CA 0.355 54.224 54.000 -0.218 0.000 0.897 132 D CB 1.545 42.290 40.800 -0.091 0.000 1.197 132 D HN 0.233 nan 8.370 nan 0.000 0.432 133 L N 2.342 123.281 121.223 -0.473 0.000 2.439 133 L HA 0.392 4.762 4.340 0.050 0.000 0.270 133 L C -1.912 174.721 176.870 -0.395 0.000 0.972 133 L CA -0.623 54.035 54.840 -0.303 0.000 0.836 133 L CB 0.924 42.852 42.059 -0.218 0.000 1.255 133 L HN 0.328 nan 8.230 nan 0.000 0.404 134 Y N 3.522 123.769 120.300 -0.089 0.000 2.352 134 Y HA 0.807 5.394 4.550 0.061 0.000 0.326 134 Y C 0.405 176.382 175.900 0.129 0.000 1.166 134 Y CA -0.164 57.950 58.100 0.023 0.000 1.182 134 Y CB 2.007 40.525 38.460 0.096 0.000 1.216 134 Y HN 0.756 nan 8.280 nan 0.000 0.474 135 A N 1.918 124.950 122.820 0.353 0.000 2.398 135 A HA 0.692 5.042 4.320 0.050 0.000 0.301 135 A C -1.592 176.189 177.584 0.330 0.000 1.041 135 A CA -0.717 51.530 52.037 0.350 0.000 0.711 135 A CB 0.890 20.001 19.000 0.186 0.000 1.240 135 A HN 0.497 nan 8.150 nan 0.000 0.420 136 V N 3.600 123.742 119.914 0.380 0.000 2.461 136 V HA 0.370 4.520 4.120 0.050 0.000 0.275 136 V C -0.014 176.204 176.094 0.207 0.000 1.047 136 V CA 0.029 62.468 62.300 0.231 0.000 0.955 136 V CB 0.767 32.711 31.823 0.202 0.000 0.988 136 V HN 0.716 nan 8.190 nan 0.000 0.471 137 L N 4.842 126.148 121.223 0.138 0.000 2.330 137 L HA 0.679 5.049 4.340 0.050 0.000 0.271 137 L C -0.061 176.999 176.870 0.317 0.000 1.013 137 L CA -0.519 54.435 54.840 0.190 0.000 0.816 137 L CB 1.778 43.817 42.059 -0.033 0.000 1.287 137 L HN 0.585 nan 8.230 nan 0.000 0.435 138 N N 0.407 119.381 118.700 0.456 0.000 2.329 138 N HA 0.299 5.069 4.740 0.050 0.000 0.282 138 N C 0.090 175.872 175.510 0.453 0.000 1.198 138 N CA -0.628 52.698 53.050 0.460 0.000 0.790 138 N CB 2.549 41.196 38.487 0.267 0.000 1.579 138 N HN 0.510 nan 8.380 nan 0.000 0.475 139 R N 0.489 121.117 120.500 0.214 0.000 2.189 139 R HA 0.027 4.397 4.340 0.050 0.000 0.223 139 R C 0.292 176.690 176.300 0.162 0.000 1.092 139 R CA 0.596 56.675 56.100 -0.035 0.000 0.989 139 R CB -0.744 29.418 30.300 -0.230 0.000 0.876 139 R HN 0.510 nan 8.270 nan 0.000 0.457 140 N N 1.410 120.194 118.700 0.139 0.000 2.408 140 N HA 0.009 4.779 4.740 0.050 0.000 0.280 140 N C 0.798 176.242 175.510 -0.109 0.000 1.002 140 N CA -0.058 53.000 53.050 0.014 0.000 0.907 140 N CB 1.700 40.180 38.487 -0.011 0.000 1.161 140 N HN 0.052 nan 8.380 nan 0.000 0.488 141 K N 2.283 122.346 120.400 -0.562 0.000 2.209 141 K HA -0.051 4.299 4.320 0.050 0.000 0.204 141 K C -0.392 176.075 176.600 -0.221 0.000 1.048 141 K CA 1.327 57.161 56.287 -0.754 0.000 0.940 141 K CB 0.175 31.885 32.500 -1.316 0.000 0.729 141 K HN 0.443 nan 8.250 nan 0.000 0.451 142 D N 1.290 121.613 120.400 -0.128 0.000 2.643 142 D HA 0.163 4.833 4.640 0.050 0.000 0.244 142 D C -0.591 175.720 176.300 0.019 0.000 1.257 142 D CA -0.161 53.829 54.000 -0.016 0.000 0.831 142 D CB 0.934 41.747 40.800 0.020 0.000 1.043 142 D HN 0.322 nan 8.370 nan 0.000 0.488 143 A N 1.009 123.845 122.820 0.027 0.000 2.440 143 A HA 0.523 4.873 4.320 0.050 0.000 0.251 143 A C 0.685 178.309 177.584 0.066 0.000 1.089 143 A CA -0.355 51.708 52.037 0.043 0.000 0.779 143 A CB 0.548 19.581 19.000 0.056 0.000 1.022 143 A HN 0.283 nan 8.150 nan 0.000 0.492 144 A N 2.102 124.954 122.820 0.054 0.000 2.407 144 A HA 0.549 4.899 4.320 0.050 0.000 0.248 144 A C 0.905 178.514 177.584 0.041 0.000 1.082 144 A CA 0.196 52.271 52.037 0.063 0.000 0.785 144 A CB -0.144 18.885 19.000 0.049 0.000 1.020 144 A HN 2.183 nan 8.150 nan 0.000 0.489 145 A N 2.090 124.928 122.820 0.031 0.000 2.524 145 A HA 0.497 4.847 4.320 0.050 0.000 0.250 145 A C 0.965 178.475 177.584 -0.123 0.000 1.078 145 A CA 0.409 52.397 52.037 -0.082 0.000 0.761 145 A CB -0.511 18.336 19.000 -0.256 0.000 1.012 145 A HN 1.592 nan 8.150 nan 0.000 0.500 146 G N 0.953 109.694 108.800 -0.098 0.000 2.557 146 G HA2 0.383 4.373 3.960 0.050 0.000 0.292 146 G HA3 0.383 4.373 3.960 0.050 0.000 0.292 146 G C 0.165 174.969 174.900 -0.160 0.000 1.237 146 G CA -0.184 44.860 45.100 -0.092 0.000 0.978 146 G HN 0.612 nan 8.290 nan 0.000 0.498 147 D N -0.542 119.783 120.400 -0.124 0.000 2.178 147 D HA -0.069 4.601 4.640 0.050 0.000 0.201 147 D C 2.318 178.498 176.300 -0.200 0.000 0.980 147 D CA 0.943 54.852 54.000 -0.152 0.000 0.842 147 D CB 0.146 40.887 40.800 -0.098 0.000 0.948 147 D HN 0.419 nan 8.370 nan 0.000 0.472 148 K N 0.291 120.583 120.400 -0.180 0.000 2.002 148 K HA -0.062 4.288 4.320 0.050 0.000 0.209 148 K C 2.115 178.391 176.600 -0.540 0.000 1.048 148 K CA 0.594 56.711 56.287 -0.283 0.000 0.930 148 K CB -0.319 32.112 32.500 -0.116 0.000 0.714 148 K HN -0.027 nan 8.250 nan 0.000 0.438 149 V N 1.823 121.496 119.914 -0.401 0.000 2.548 149 V HA -0.184 3.966 4.120 0.050 0.000 0.249 149 V C 1.816 177.632 176.094 -0.463 0.000 1.055 149 V CA 1.626 63.666 62.300 -0.433 0.000 1.065 149 V CB -0.180 31.549 31.823 -0.156 0.000 0.681 149 V HN 0.248 nan 8.190 nan 0.000 0.462 150 K N -0.324 119.784 120.400 -0.487 0.000 2.097 150 K HA -0.103 4.247 4.320 0.050 0.000 0.205 150 K C 2.332 178.705 176.600 -0.380 0.000 1.050 150 K CA 1.556 57.494 56.287 -0.583 0.000 0.938 150 K CB -0.237 31.921 32.500 -0.570 0.000 0.718 150 K HN 0.441 nan 8.250 nan 0.000 0.442 151 S N 0.995 116.502 115.700 -0.322 0.000 2.368 151 S HA -0.154 4.346 4.470 0.050 0.000 0.225 151 S C 2.098 176.549 174.600 -0.248 0.000 1.030 151 S CA 1.261 59.314 58.200 -0.245 0.000 0.999 151 S CB -0.178 62.894 63.200 -0.213 0.000 0.844 151 S HN 0.430 nan 8.310 nan 0.000 0.459 152 A N 1.074 123.683 122.820 -0.351 0.000 1.933 152 A HA -0.049 4.301 4.320 0.050 0.000 0.218 152 A C 2.313 179.795 177.584 -0.170 0.000 1.175 152 A CA 1.409 53.285 52.037 -0.269 0.000 0.628 152 A CB -0.854 17.917 19.000 -0.383 0.000 0.814 152 A HN 0.344 nan 8.150 nan 0.000 0.444 153 V N -0.489 119.294 119.914 -0.218 0.000 2.295 153 V HA -0.235 3.915 4.120 0.050 0.000 0.246 153 V C 2.818 178.850 176.094 -0.104 0.000 1.049 153 V CA 2.356 64.557 62.300 -0.164 0.000 1.024 153 V CB -0.848 30.809 31.823 -0.276 0.000 0.648 153 V HN 0.670 nan 8.190 nan 0.000 0.447 154 S N -0.082 115.550 115.700 -0.114 0.000 2.359 154 S HA -0.207 4.293 4.470 0.050 0.000 0.224 154 S C 2.072 176.635 174.600 -0.060 0.000 1.035 154 S CA 1.684 59.842 58.200 -0.071 0.000 1.018 154 S CB -0.382 62.773 63.200 -0.076 0.000 0.876 154 S HN 0.629 nan 8.310 nan 0.000 0.448 155 A N 0.585 123.362 122.820 -0.073 0.000 2.067 155 A HA 0.347 4.697 4.320 0.050 0.000 0.219 155 A C 2.114 179.678 177.584 -0.034 0.000 1.158 155 A CA 1.416 53.425 52.037 -0.048 0.000 0.661 155 A CB -0.825 18.145 19.000 -0.049 0.000 0.801 155 A HN 0.721 nan 8.150 nan 0.000 0.452 156 A N -1.548 121.246 122.820 -0.044 0.000 2.238 156 A HA 0.336 4.686 4.320 0.050 0.000 0.208 156 A C 1.103 178.659 177.584 -0.046 0.000 1.177 156 A CA 1.157 53.170 52.037 -0.041 0.000 0.804 156 A CB -0.828 18.134 19.000 -0.063 0.000 0.823 156 A HN 0.855 nan 8.150 nan 0.000 0.482 157 T N -0.885 113.646 114.554 -0.037 0.000 4.290 157 T HA -0.148 4.232 4.350 0.050 0.000 0.334 157 T C -0.069 174.614 174.700 -0.029 0.000 0.761 157 T CA 1.163 63.248 62.100 -0.025 0.000 1.950 157 T CB -2.296 66.564 68.868 -0.013 0.000 1.898 157 T HN 0.433 nan 8.240 nan 0.000 0.906 158 L N -0.039 121.164 121.223 -0.034 0.000 2.322 158 L HA 0.779 5.149 4.340 0.050 0.000 0.269 158 L C 0.314 177.224 176.870 0.067 0.000 1.012 158 L CA -1.117 53.725 54.840 0.004 0.000 0.815 158 L CB 1.537 43.591 42.059 -0.008 0.000 1.295 158 L HN -0.017 nan 8.230 nan 0.000 0.438 159 E N 0.553 120.823 120.200 0.118 0.000 2.073 159 E HA 0.126 4.506 4.350 0.050 0.000 0.269 159 E C 0.147 176.875 176.600 0.214 0.000 0.917 159 E CA -0.405 56.066 56.400 0.118 0.000 0.757 159 E CB 0.725 30.466 29.700 0.069 0.000 1.111 159 E HN 0.377 nan 8.360 nan 0.000 0.410 160 F N 3.666 123.604 119.950 -0.021 0.000 2.202 160 F HA -0.192 4.363 4.527 0.048 0.000 0.301 160 F C 1.953 177.776 175.800 0.039 0.000 1.082 160 F CA 1.978 59.899 58.000 -0.132 0.000 1.313 160 F CB -0.192 38.640 39.000 -0.281 0.000 1.024 160 F HN 0.551 nan 8.300 nan 0.000 0.495 161 S N -0.578 115.095 115.700 -0.045 0.000 2.469 161 S HA -0.161 4.339 4.470 0.050 0.000 0.238 161 S C 1.870 176.407 174.600 -0.104 0.000 0.998 161 S CA 0.705 58.834 58.200 -0.119 0.000 0.957 161 S CB -0.477 62.704 63.200 -0.031 0.000 0.764 161 S HN 0.300 nan 8.310 nan 0.000 0.514 162 K N 0.482 120.876 120.400 -0.010 0.000 2.296 162 K HA 0.226 4.576 4.320 0.050 0.000 0.200 162 K C 0.012 176.561 176.600 -0.084 0.000 1.048 162 K CA 0.047 56.315 56.287 -0.032 0.000 0.966 162 K CB -0.512 31.979 32.500 -0.014 0.000 0.754 162 K HN 0.435 nan 8.250 nan 0.000 0.466 163 F N 1.266 121.008 119.950 -0.346 0.000 2.496 163 F HA 0.057 4.613 4.527 0.049 0.000 0.344 163 F C 1.142 176.684 175.800 -0.431 0.000 1.155 163 F CA -0.534 57.239 58.000 -0.378 0.000 1.302 163 F CB 0.303 39.025 39.000 -0.463 0.000 1.159 163 F HN -0.195 nan 8.300 nan 0.000 0.595 164 I N 1.913 122.252 120.570 -0.385 0.000 2.353 164 I HA 0.117 4.317 4.170 0.050 0.000 0.293 164 I C 0.275 176.206 176.117 -0.311 0.000 0.992 164 I CA -0.333 60.700 61.300 -0.446 0.000 1.268 164 I CB 1.097 38.650 38.000 -0.745 0.000 1.387 164 I HN 0.415 nan 8.210 nan 0.000 0.478 165 S N 3.537 119.161 115.700 -0.127 0.000 2.584 165 S HA 0.262 4.762 4.470 0.050 0.000 0.273 165 S C 1.098 175.756 174.600 0.097 0.000 1.311 165 S CA -0.245 57.965 58.200 0.017 0.000 1.034 165 S CB 0.580 63.791 63.200 0.019 0.000 0.939 165 S HN 0.768 nan 8.310 nan 0.000 0.513 166 T N 1.469 116.139 114.554 0.193 0.000 3.069 166 T HA 0.294 4.674 4.350 0.050 0.000 0.252 166 T C 1.008 175.812 174.700 0.173 0.000 1.053 166 T CA -0.196 62.038 62.100 0.223 0.000 0.964 166 T CB -0.079 68.971 68.868 0.304 0.000 1.005 166 T HN 0.634 nan 8.240 nan 0.000 0.532 167 K N 1.089 121.572 120.400 0.138 0.000 2.296 167 K HA 0.070 4.420 4.320 0.050 0.000 0.200 167 K C 1.223 177.875 176.600 0.086 0.000 1.048 167 K CA 0.928 57.285 56.287 0.117 0.000 0.966 167 K CB 0.115 32.675 32.500 0.101 0.000 0.754 167 K HN 0.332 nan 8.250 nan 0.000 0.466 168 E N 0.370 120.612 120.200 0.070 0.000 2.476 168 E HA 0.075 4.455 4.350 0.050 0.000 0.196 168 E C -0.601 176.026 176.600 0.044 0.000 1.029 168 E CA -0.095 56.334 56.400 0.048 0.000 0.896 168 E CB 0.173 29.892 29.700 0.032 0.000 1.012 168 E HN 0.157 nan 8.360 nan 0.000 0.475 169 N N 0.864 119.601 118.700 0.062 0.000 2.524 169 N HA 0.108 4.878 4.740 0.050 0.000 0.283 169 N C -0.319 175.225 175.510 0.057 0.000 1.142 169 N CA -0.119 52.959 53.050 0.048 0.000 0.984 169 N CB 0.527 39.046 38.487 0.054 0.000 1.155 169 N HN 0.066 nan 8.380 nan 0.000 0.467 170 N N 0.601 119.328 118.700 0.044 0.000 3.178 170 N HA 0.083 4.853 4.740 0.050 0.000 0.300 170 N C -0.571 174.990 175.510 0.084 0.000 1.242 170 N CA -0.234 52.849 53.050 0.054 0.000 1.192 170 N CB -0.024 38.489 38.487 0.044 0.000 1.463 170 N HN 0.330 nan 8.380 nan 0.000 0.539 171 c N 1.603 120.242 118.600 0.065 0.000 2.585 171 c HA 0.571 5.171 4.570 0.050 0.000 0.406 171 c C 0.962 174.946 174.090 -0.176 0.000 1.312 171 c CA -0.625 55.689 56.329 -0.026 0.000 1.924 171 c CB -0.620 41.862 42.510 -0.047 0.000 2.578 171 c HN 0.511 nan 8.230 nan 0.000 0.580 172 A N 3.004 125.604 122.820 -0.367 0.000 2.413 172 A HA 0.903 5.253 4.320 0.050 0.000 0.307 172 A C -1.553 175.690 177.584 -0.568 0.000 1.087 172 A CA -0.410 51.419 52.037 -0.348 0.000 0.750 172 A CB 0.882 19.745 19.000 -0.228 0.000 1.296 172 A HN 0.805 nan 8.150 nan 0.000 0.423 173 Y N -0.051 120.204 120.300 -0.075 0.000 2.457 173 Y HA 0.410 4.990 4.550 0.049 0.000 0.343 173 Y C -0.503 175.234 175.900 -0.270 0.000 0.994 173 Y CA -0.860 57.098 58.100 -0.238 0.000 1.031 173 Y CB 2.192 40.672 38.460 0.033 0.000 1.246 173 Y HN 0.676 nan 8.280 nan 0.000 0.449 174 D N 2.280 122.476 120.400 -0.339 0.000 2.524 174 D HA 0.062 4.732 4.640 0.050 0.000 0.222 174 D C 0.584 176.840 176.300 -0.074 0.000 1.142 174 D CA -0.270 53.648 54.000 -0.136 0.000 0.973 174 D CB 0.046 40.803 40.800 -0.072 0.000 1.025 174 D HN 0.636 nan 8.370 nan 0.000 0.519 175 N N 2.416 121.110 118.700 -0.008 0.000 2.244 175 N HA -0.177 4.593 4.740 0.050 0.000 0.183 175 N C 0.662 176.157 175.510 -0.025 0.000 1.016 175 N CA 0.662 53.705 53.050 -0.012 0.000 0.866 175 N CB 0.014 38.530 38.487 0.048 0.000 0.980 175 N HN 0.397 nan 8.380 nan 0.000 0.430 176 D N 1.021 121.409 120.400 -0.020 0.000 2.117 176 D HA -0.043 4.627 4.640 0.050 0.000 0.198 176 D C 1.620 177.900 176.300 -0.032 0.000 0.982 176 D CA 0.920 54.904 54.000 -0.026 0.000 0.828 176 D CB -0.045 40.740 40.800 -0.024 0.000 0.967 176 D HN 0.239 nan 8.370 nan 0.000 0.464 177 S N 0.806 116.484 115.700 -0.036 0.000 2.368 177 S HA -0.071 4.429 4.470 0.050 0.000 0.225 177 S C 2.250 176.833 174.600 -0.028 0.000 1.030 177 S CA 0.405 58.562 58.200 -0.070 0.000 0.999 177 S CB -0.202 62.902 63.200 -0.160 0.000 0.844 177 S HN 0.228 nan 8.310 nan 0.000 0.459 178 L N 1.231 122.476 121.223 0.036 0.000 2.042 178 L HA -0.174 4.196 4.340 0.050 0.000 0.210 178 L C 2.492 179.373 176.870 0.018 0.000 1.076 178 L CA 1.322 56.203 54.840 0.069 0.000 0.749 178 L CB -0.421 41.662 42.059 0.039 0.000 0.893 178 L HN 0.276 nan 8.230 nan 0.000 0.432 179 K N -0.236 120.154 120.400 -0.018 0.000 2.026 179 K HA -0.158 4.192 4.320 0.050 0.000 0.208 179 K C 2.263 178.855 176.600 -0.014 0.000 1.048 179 K CA 1.823 58.095 56.287 -0.026 0.000 0.929 179 K CB -0.252 32.223 32.500 -0.041 0.000 0.713 179 K HN 0.400 nan 8.250 nan 0.000 0.439 180 S N 1.312 117.001 115.700 -0.019 0.000 2.428 180 S HA -0.046 4.454 4.470 0.050 0.000 0.230 180 S C 1.989 176.584 174.600 -0.009 0.000 1.014 180 S CA 0.626 58.815 58.200 -0.019 0.000 0.957 180 S CB -0.457 62.725 63.200 -0.030 0.000 0.784 180 S HN 0.183 nan 8.310 nan 0.000 0.499 181 L N 0.765 121.987 121.223 -0.002 0.000 2.275 181 L HA 0.057 4.427 4.340 0.050 0.000 0.215 181 L C 2.266 179.160 176.870 0.039 0.000 1.119 181 L CA 0.643 55.495 54.840 0.019 0.000 0.790 181 L CB -0.597 41.491 42.059 0.049 0.000 0.919 181 L HN 0.338 nan 8.230 nan 0.000 0.443 182 L N -0.177 121.067 121.223 0.035 0.000 2.261 182 L HA -0.202 4.168 4.340 0.050 0.000 0.216 182 L C 2.437 179.327 176.870 0.033 0.000 1.114 182 L CA 1.779 56.645 54.840 0.042 0.000 0.777 182 L CB -0.748 41.332 42.059 0.036 0.000 0.910 182 L HN 0.480 nan 8.230 nan 0.000 0.440 183 T N -4.663 109.904 114.554 0.022 0.000 3.107 183 T HA 0.102 4.482 4.350 0.050 0.000 0.249 183 T C 0.891 175.602 174.700 0.018 0.000 1.096 183 T CA -0.265 61.845 62.100 0.015 0.000 1.012 183 T CB 0.265 69.137 68.868 0.007 0.000 0.977 183 T HN -0.061 nan 8.240 nan 0.000 0.527 184 K N 0.000 120.416 120.400 0.026 0.000 2.780 184 K HA 0.000 4.350 4.320 0.050 0.000 0.191 184 K CA 0.000 56.304 56.287 0.028 0.000 0.838 184 K CB 0.000 32.517 32.500 0.028 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543