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 1l02_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGAWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.821 176.300 -0.798 0.000 1.140 1 M CA 0.000 54.803 55.300 -0.828 0.000 0.988 1 M CB 0.000 31.705 32.600 -1.492 0.000 1.302 2 N N 2.319 120.658 118.700 -0.602 0.000 2.902 2 N HA 0.510 5.249 4.740 -0.001 0.000 0.268 2 N C -0.006 175.362 175.510 -0.237 0.000 1.450 2 N CA -0.889 52.000 53.050 -0.269 0.000 0.819 2 N CB 0.451 38.904 38.487 -0.056 0.000 1.540 2 N HN 0.583 nan 8.380 nan 0.000 0.545 3 I N -0.340 120.175 120.570 -0.090 0.000 2.194 3 I HA -0.105 4.064 4.170 -0.001 0.000 0.246 3 I C 1.181 177.124 176.117 -0.290 0.000 1.093 3 I CA 1.539 62.720 61.300 -0.199 0.000 1.355 3 I CB -0.504 37.328 38.000 -0.280 0.000 1.046 3 I HN 0.615 nan 8.210 nan 0.000 0.413 4 F N 0.723 120.573 119.950 -0.166 0.000 2.146 4 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 4 F C 2.491 178.318 175.800 0.046 0.000 1.096 4 F CA 1.677 59.607 58.000 -0.118 0.000 1.275 4 F CB -0.632 38.273 39.000 -0.158 0.000 1.008 4 F HN 0.118 nan 8.300 nan 0.000 0.480 5 E N -0.190 120.068 120.200 0.096 0.000 2.107 5 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 5 E C 2.212 178.764 176.600 -0.081 0.000 0.982 5 E CA 1.067 57.463 56.400 -0.006 0.000 0.809 5 E CB -0.239 29.383 29.700 -0.130 0.000 0.756 5 E HN 0.396 nan 8.360 nan 0.000 0.459 6 M N 0.698 120.164 119.600 -0.224 0.000 2.067 6 M HA -0.190 4.290 4.480 -0.001 0.000 0.260 6 M C 2.111 178.345 176.300 -0.109 0.000 1.069 6 M CA 1.521 56.620 55.300 -0.336 0.000 1.117 6 M CB -0.002 32.367 32.600 -0.384 0.000 1.334 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.191 120.994 121.223 -0.063 0.000 2.201 7 L HA -0.187 4.152 4.340 -0.001 0.000 0.212 7 L C 2.576 179.434 176.870 -0.020 0.000 1.105 7 L CA 1.315 56.125 54.840 -0.050 0.000 0.775 7 L CB -0.519 41.451 42.059 -0.150 0.000 0.913 7 L HN 0.403 nan 8.230 nan 0.000 0.440 8 R N 0.433 120.960 120.500 0.045 0.000 2.193 8 R HA -0.070 4.269 4.340 -0.001 0.000 0.213 8 R C 1.988 178.278 176.300 -0.016 0.000 1.055 8 R CA 1.103 57.168 56.100 -0.058 0.000 0.995 8 R CB -0.322 29.959 30.300 -0.032 0.000 0.893 8 R HN 0.261 nan 8.270 nan 0.000 0.459 9 I N 1.085 121.685 120.570 0.050 0.000 2.252 9 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 9 I C 1.278 177.454 176.117 0.099 0.000 1.102 9 I CA 1.338 62.695 61.300 0.095 0.000 1.385 9 I CB -0.182 37.942 38.000 0.207 0.000 1.064 9 I HN 0.215 nan 8.210 nan 0.000 0.414 10 D N 0.187 120.665 120.400 0.131 0.000 2.234 10 D HA -0.094 4.545 4.640 -0.001 0.000 0.205 10 D C 2.002 178.355 176.300 0.087 0.000 0.962 10 D CA 0.913 54.991 54.000 0.131 0.000 0.855 10 D CB 0.068 40.983 40.800 0.192 0.000 0.951 10 D HN 0.345 nan 8.370 nan 0.000 0.500 11 E N -0.055 120.172 120.200 0.044 0.000 2.330 11 E HA 0.233 4.582 4.350 -0.001 0.000 0.200 11 E C 1.335 177.942 176.600 0.011 0.000 0.922 11 E CA 0.488 56.925 56.400 0.062 0.000 0.935 11 E CB 0.961 30.692 29.700 0.051 0.000 0.917 11 E HN 0.169 nan 8.360 nan 0.000 0.491 12 G N 1.526 110.299 108.800 -0.045 0.000 2.725 12 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.220 12 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.220 12 G C -1.059 173.776 174.900 -0.108 0.000 1.357 12 G CA -0.160 44.892 45.100 -0.078 0.000 0.866 12 G HN 0.155 nan 8.290 nan 0.000 0.548 13 L N 0.185 121.342 121.223 -0.111 0.000 2.406 13 L HA 0.870 5.209 4.340 -0.001 0.000 0.272 13 L C -0.189 176.620 176.870 -0.101 0.000 0.980 13 L CA -0.732 54.052 54.840 -0.093 0.000 0.831 13 L CB 1.651 43.665 42.059 -0.076 0.000 1.253 13 L HN 0.766 nan 8.230 nan 0.000 0.406 14 R N 5.972 126.428 120.500 -0.073 0.000 2.514 14 R HA 0.427 4.766 4.340 -0.001 0.000 0.296 14 R C -0.146 176.190 176.300 0.060 0.000 1.012 14 R CA -0.591 55.465 56.100 -0.074 0.000 0.897 14 R CB 1.830 31.947 30.300 -0.306 0.000 1.184 14 R HN 0.758 nan 8.270 nan 0.000 0.440 15 L N 1.110 122.359 121.223 0.043 0.000 2.591 15 L HA 0.166 4.505 4.340 -0.001 0.000 0.228 15 L C 0.475 177.393 176.870 0.079 0.000 1.133 15 L CA 0.530 55.405 54.840 0.058 0.000 0.880 15 L CB -0.093 41.983 42.059 0.029 0.000 1.033 15 L HN 0.270 nan 8.230 nan 0.000 0.450 16 K N 0.658 121.125 120.400 0.112 0.000 2.316 16 K HA 0.440 4.759 4.320 -0.001 0.000 0.251 16 K C -0.297 176.424 176.600 0.202 0.000 0.934 16 K CA -0.576 55.783 56.287 0.119 0.000 0.802 16 K CB 1.525 34.077 32.500 0.085 0.000 1.171 16 K HN -0.136 nan 8.250 nan 0.000 0.426 17 I N 5.491 126.143 120.570 0.137 0.000 2.845 17 I HA -0.069 4.101 4.170 -0.001 0.000 0.296 17 I C -0.113 176.150 176.117 0.244 0.000 1.216 17 I CA 0.691 62.070 61.300 0.133 0.000 1.438 17 I CB -0.157 37.847 38.000 0.007 0.000 1.342 17 I HN 0.652 nan 8.210 nan 0.000 0.577 18 Y N 4.445 124.845 120.300 0.167 0.000 2.677 18 Y HA 0.655 5.205 4.550 -0.002 0.000 0.334 18 Y C -1.235 174.786 175.900 0.202 0.000 1.154 18 Y CA -1.562 56.636 58.100 0.164 0.000 1.070 18 Y CB 0.999 39.517 38.460 0.097 0.000 1.294 18 Y HN 0.261 nan 8.280 nan 0.000 0.475 19 K N 1.605 122.112 120.400 0.178 0.000 2.185 19 K HA 0.239 4.558 4.320 -0.001 0.000 0.269 19 K C -1.191 175.460 176.600 0.086 0.000 0.987 19 K CA -0.834 55.448 56.287 -0.008 0.000 0.865 19 K CB 1.331 33.783 32.500 -0.080 0.000 1.090 19 K HN 0.665 nan 8.250 nan 0.000 0.450 20 D N 0.654 121.040 120.400 -0.024 0.000 2.303 20 D HA -0.095 4.544 4.640 -0.001 0.000 0.233 20 D C 0.974 177.293 176.300 0.032 0.000 1.313 20 D CA 0.883 54.910 54.000 0.046 0.000 0.883 20 D CB 0.566 41.356 40.800 -0.016 0.000 1.220 20 D HN 0.423 nan 8.370 nan 0.000 0.490 21 T N 0.093 114.676 114.554 0.049 0.000 2.962 21 T HA -0.111 4.238 4.350 -0.001 0.000 0.270 21 T C 1.347 176.007 174.700 -0.067 0.000 1.088 21 T CA 0.922 63.029 62.100 0.011 0.000 1.127 21 T CB -0.081 68.809 68.868 0.037 0.000 0.883 21 T HN 0.356 nan 8.240 nan 0.000 0.493 22 E N -0.156 119.964 120.200 -0.132 0.000 2.481 22 E HA 0.205 4.554 4.350 -0.001 0.000 0.195 22 E C 1.429 177.681 176.600 -0.579 0.000 1.047 22 E CA 0.155 56.353 56.400 -0.337 0.000 0.867 22 E CB 0.086 29.599 29.700 -0.311 0.000 0.858 22 E HN 0.504 nan 8.360 nan 0.000 0.513 23 G N 0.477 109.038 108.800 -0.399 0.000 2.141 23 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.242 23 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.242 23 G C -0.251 174.393 174.900 -0.427 0.000 0.982 23 G CA -0.019 44.850 45.100 -0.384 0.000 0.662 23 G HN 0.280 nan 8.290 nan 0.000 0.527 24 Y N -0.708 119.483 120.300 -0.181 0.000 2.352 24 Y HA 0.580 5.129 4.550 -0.002 0.000 0.326 24 Y C 0.956 176.717 175.900 -0.231 0.000 1.166 24 Y CA -1.382 56.584 58.100 -0.223 0.000 1.182 24 Y CB 0.867 39.254 38.460 -0.121 0.000 1.216 24 Y HN 0.152 nan 8.280 nan 0.000 0.474 25 Y N 1.770 122.118 120.300 0.081 0.000 2.569 25 Y HA 0.162 4.711 4.550 -0.002 0.000 0.332 25 Y C 0.373 176.187 175.900 -0.143 0.000 1.120 25 Y CA 0.198 58.265 58.100 -0.055 0.000 1.416 25 Y CB 0.425 38.875 38.460 -0.017 0.000 1.210 25 Y HN 0.551 nan 8.280 nan 0.000 0.528 26 T N 4.757 119.216 114.554 -0.159 0.000 2.841 26 T HA 0.660 5.009 4.350 -0.001 0.000 0.296 26 T C -1.258 173.252 174.700 -0.317 0.000 1.166 26 T CA -0.735 61.171 62.100 -0.324 0.000 1.007 26 T CB 2.202 70.667 68.868 -0.671 0.000 1.253 26 T HN 0.534 nan 8.240 nan 0.000 0.511 27 I N -0.524 120.040 120.570 -0.011 0.000 3.093 27 I HA 0.576 4.746 4.170 -0.001 0.000 0.308 27 I C 0.535 176.846 176.117 0.323 0.000 1.303 27 I CA 0.298 61.728 61.300 0.216 0.000 0.975 27 I CB 1.631 39.720 38.000 0.149 0.000 1.286 27 I HN 0.931 nan 8.210 nan 0.000 0.459 28 G N 4.254 113.227 108.800 0.289 0.000 2.556 28 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.283 28 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.283 28 G C -0.130 174.859 174.900 0.148 0.000 1.177 28 G CA 0.322 45.524 45.100 0.171 0.000 0.978 28 G HN 0.723 nan 8.290 nan 0.000 0.554 29 I N 2.829 123.434 120.570 0.058 0.000 2.234 29 I HA 0.469 4.638 4.170 -0.001 0.000 0.287 29 I C 1.446 177.676 176.117 0.189 0.000 1.131 29 I CA 1.026 62.272 61.300 -0.090 0.000 1.335 29 I CB 0.147 37.722 38.000 -0.708 0.000 1.511 29 I HN 1.800 nan 8.210 nan 0.000 0.588 30 G N 2.487 111.478 108.800 0.318 0.000 2.221 30 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.265 30 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.265 30 G C 0.162 175.236 174.900 0.291 0.000 1.041 30 G CA -0.047 45.284 45.100 0.385 0.000 0.807 30 G HN 0.718 nan 8.290 nan 0.000 0.502 31 H N -0.322 118.850 119.070 0.171 0.000 2.911 31 H HA 0.515 5.070 4.556 -0.001 0.000 0.273 31 H C 0.718 176.049 175.328 0.006 0.000 1.157 31 H CA -0.842 55.250 56.048 0.073 0.000 1.402 31 H CB 0.358 30.178 29.762 0.097 0.000 1.463 31 H HN 0.370 nan 8.280 nan 0.000 0.475 32 L N 5.567 126.575 121.223 -0.358 0.000 2.513 32 L HA 0.035 4.374 4.340 -0.001 0.000 0.272 32 L C -0.162 176.541 176.870 -0.278 0.000 1.187 32 L CA 0.562 55.247 54.840 -0.258 0.000 0.895 32 L CB 0.222 42.125 42.059 -0.260 0.000 1.147 32 L HN 0.858 nan 8.230 nan 0.000 0.483 33 L N 3.099 124.271 121.223 -0.086 0.000 2.200 33 L HA 0.251 4.590 4.340 -0.001 0.000 0.200 33 L C 0.872 177.721 176.870 -0.035 0.000 1.072 33 L CA 0.673 55.505 54.840 -0.013 0.000 0.787 33 L CB -0.067 42.028 42.059 0.060 0.000 0.957 33 L HN 0.777 nan 8.230 nan 0.000 0.459 34 T N -1.788 112.755 114.554 -0.020 0.000 2.885 34 T HA 0.245 4.594 4.350 -0.001 0.000 0.322 34 T C -0.271 174.358 174.700 -0.119 0.000 1.387 34 T CA -0.631 61.443 62.100 -0.044 0.000 1.041 34 T CB 1.686 70.573 68.868 0.031 0.000 1.287 34 T HN -0.039 nan 8.240 nan 0.000 0.491 35 K N 1.119 121.377 120.400 -0.238 0.000 2.374 35 K HA 0.201 4.521 4.320 -0.001 0.000 0.196 35 K C 0.797 177.358 176.600 -0.066 0.000 1.023 35 K CA -0.121 55.888 56.287 -0.463 0.000 1.103 35 K CB 0.468 32.567 32.500 -0.669 0.000 0.848 35 K HN 0.453 nan 8.250 nan 0.000 0.528 36 S N 1.806 117.516 115.700 0.018 0.000 2.564 36 S HA 0.122 4.591 4.470 -0.001 0.000 0.278 36 S C -1.751 172.951 174.600 0.171 0.000 1.333 36 S CA -1.371 56.880 58.200 0.086 0.000 1.048 36 S CB 0.786 64.029 63.200 0.071 0.000 0.900 36 S HN -0.045 nan 8.310 nan 0.000 0.505 37 P HA 0.083 nan 4.420 nan 0.000 0.233 37 P C -0.285 177.195 177.300 0.299 0.000 1.167 37 P CA 0.237 63.430 63.100 0.156 0.000 0.770 37 P CB -0.208 31.543 31.700 0.084 0.000 0.837 38 S N 0.504 116.354 115.700 0.249 0.000 2.475 38 S HA 0.220 4.689 4.470 -0.001 0.000 0.281 38 S C 1.131 175.781 174.600 0.084 0.000 1.198 38 S CA -0.746 57.562 58.200 0.180 0.000 1.063 38 S CB 1.106 64.350 63.200 0.073 0.000 0.972 38 S HN -0.067 nan 8.310 nan 0.000 0.486 39 L N 2.106 123.286 121.223 -0.072 0.000 2.187 39 L HA -0.169 4.170 4.340 -0.001 0.000 0.213 39 L C 1.574 178.283 176.870 -0.269 0.000 1.100 39 L CA 1.357 55.916 54.840 -0.467 0.000 0.765 39 L CB -0.431 41.489 42.059 -0.232 0.000 0.904 39 L HN 0.700 nan 8.230 nan 0.000 0.437 40 N N 0.104 118.738 118.700 -0.111 0.000 2.171 40 N HA -0.093 4.646 4.740 -0.001 0.000 0.184 40 N C 1.832 177.304 175.510 -0.063 0.000 1.021 40 N CA 1.329 54.335 53.050 -0.075 0.000 0.854 40 N CB -0.063 38.404 38.487 -0.034 0.000 0.994 40 N HN 0.343 nan 8.380 nan 0.000 0.426 41 A N 1.145 123.943 122.820 -0.037 0.000 1.933 41 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 41 A C 2.347 179.911 177.584 -0.034 0.000 1.175 41 A CA 1.865 53.893 52.037 -0.015 0.000 0.628 41 A CB -0.627 18.386 19.000 0.021 0.000 0.814 41 A HN 0.321 nan 8.150 nan 0.000 0.444 42 A N -0.529 122.238 122.820 -0.088 0.000 1.898 42 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 42 A C 2.068 179.591 177.584 -0.102 0.000 1.181 42 A CA 1.996 53.965 52.037 -0.113 0.000 0.620 42 A CB -0.355 18.459 19.000 -0.310 0.000 0.819 42 A HN 0.426 nan 8.150 nan 0.000 0.442 43 K N -0.063 120.261 120.400 -0.127 0.000 2.147 43 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 43 K C 2.390 178.964 176.600 -0.044 0.000 1.049 43 K CA 1.404 57.641 56.287 -0.083 0.000 0.936 43 K CB -0.199 32.252 32.500 -0.081 0.000 0.722 43 K HN 0.507 nan 8.250 nan 0.000 0.446 44 S N 0.245 115.922 115.700 -0.038 0.000 2.371 44 S HA -0.093 4.376 4.470 -0.001 0.000 0.224 44 S C 1.698 176.293 174.600 -0.009 0.000 1.029 44 S CA 0.826 59.014 58.200 -0.020 0.000 0.978 44 S CB -0.158 63.032 63.200 -0.018 0.000 0.833 44 S HN 0.190 nan 8.310 nan 0.000 0.466 45 E N 1.138 121.335 120.200 -0.005 0.000 2.051 45 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 45 E C 2.105 178.719 176.600 0.024 0.000 0.991 45 E CA 1.059 57.466 56.400 0.013 0.000 0.799 45 E CB -0.753 28.958 29.700 0.019 0.000 0.748 45 E HN 0.511 nan 8.360 nan 0.000 0.449 46 L N 2.030 123.262 121.223 0.015 0.000 2.013 46 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 46 L C 1.571 178.443 176.870 0.003 0.000 1.073 46 L CA 2.084 56.934 54.840 0.016 0.000 0.753 46 L CB -0.534 41.528 42.059 0.004 0.000 0.890 46 L HN -0.059 nan 8.230 nan 0.000 0.432 47 D N -0.660 119.738 120.400 -0.003 0.000 2.144 47 D HA -0.192 4.447 4.640 -0.001 0.000 0.200 47 D C 2.151 178.450 176.300 -0.002 0.000 0.978 47 D CA 1.240 55.237 54.000 -0.005 0.000 0.833 47 D CB -0.098 40.697 40.800 -0.007 0.000 0.961 47 D HN 0.432 nan 8.370 nan 0.000 0.470 48 K N 0.594 120.995 120.400 0.002 0.000 2.097 48 K HA -0.060 4.259 4.320 -0.001 0.000 0.206 48 K C 1.927 178.530 176.600 0.006 0.000 1.049 48 K CA 1.181 57.471 56.287 0.005 0.000 0.933 48 K CB 0.018 32.523 32.500 0.008 0.000 0.717 48 K HN 0.023 nan 8.250 nan 0.000 0.442 49 A N 0.840 123.665 122.820 0.009 0.000 1.969 49 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 49 A C 1.874 179.443 177.584 -0.025 0.000 1.169 49 A CA 1.045 53.081 52.037 -0.003 0.000 0.635 49 A CB -0.200 18.799 19.000 -0.002 0.000 0.810 49 A HN 0.277 nan 8.150 nan 0.000 0.445 50 I N -1.857 118.701 120.570 -0.020 0.000 3.081 50 I HA 0.158 4.328 4.170 -0.001 0.000 0.274 50 I C 1.731 177.842 176.117 -0.010 0.000 1.178 50 I CA 1.323 62.611 61.300 -0.020 0.000 1.460 50 I CB -1.228 36.762 38.000 -0.016 0.000 1.137 50 I HN 0.510 nan 8.210 nan 0.000 0.443 51 G N 2.832 111.628 108.800 -0.007 0.000 2.142 51 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.225 51 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.225 51 G C 0.349 175.246 174.900 -0.004 0.000 1.015 51 G CA 0.436 45.534 45.100 -0.004 0.000 0.716 51 G HN 0.583 nan 8.290 nan 0.000 0.508 52 R N -2.131 118.367 120.500 -0.004 0.000 2.781 52 R HA 0.578 4.917 4.340 -0.001 0.000 0.268 52 R C -1.266 175.031 176.300 -0.004 0.000 1.047 52 R CA -1.048 55.050 56.100 -0.004 0.000 0.925 52 R CB 0.259 30.557 30.300 -0.003 0.000 1.246 52 R HN 0.003 nan 8.270 nan 0.000 0.456 53 N N -0.312 118.386 118.700 -0.004 0.000 2.437 53 N HA 0.252 4.991 4.740 -0.001 0.000 0.243 53 N C -0.291 175.216 175.510 -0.004 0.000 1.041 53 N CA -0.378 52.669 53.050 -0.005 0.000 0.940 53 N CB 0.953 39.438 38.487 -0.005 0.000 1.133 53 N HN 0.529 nan 8.380 nan 0.000 0.506 54 C N 1.242 120.539 119.300 -0.005 0.000 2.611 54 C HA 0.249 4.708 4.460 -0.001 0.000 0.282 54 C C 1.117 176.105 174.990 -0.004 0.000 1.321 54 C CA -0.339 58.678 59.018 -0.003 0.000 1.747 54 C CB -1.294 26.445 27.740 -0.002 0.000 2.124 54 C HN 0.954 nan 8.230 nan 0.000 0.531 55 N N 0.005 118.700 118.700 -0.009 0.000 2.754 55 N HA -0.122 4.617 4.740 -0.001 0.000 0.248 55 N C 0.708 176.211 175.510 -0.011 0.000 1.093 55 N CA 1.415 54.459 53.050 -0.011 0.000 0.699 55 N CB -1.330 37.153 38.487 -0.006 0.000 1.016 55 N HN 0.962 nan 8.380 nan 0.000 0.552 56 G N -2.522 106.269 108.800 -0.015 0.000 2.184 56 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.264 56 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.264 56 G C 0.105 175.013 174.900 0.013 0.000 0.975 56 G CA 0.759 45.852 45.100 -0.011 0.000 0.642 56 G HN 1.410 nan 8.290 nan 0.000 0.536 57 V N 1.496 121.418 119.914 0.013 0.000 2.760 57 V HA 0.820 4.939 4.120 -0.001 0.000 0.309 57 V C 0.009 176.114 176.094 0.020 0.000 1.077 57 V CA -0.498 61.816 62.300 0.023 0.000 0.910 57 V CB 1.776 33.611 31.823 0.019 0.000 1.008 57 V HN 0.944 nan 8.190 nan 0.000 0.424 58 I N 3.090 123.677 120.570 0.027 0.000 3.067 58 I HA 0.852 5.021 4.170 -0.001 0.000 0.312 58 I C 0.207 176.336 176.117 0.020 0.000 1.073 58 I CA -0.508 60.804 61.300 0.021 0.000 1.016 58 I CB 2.387 40.400 38.000 0.022 0.000 1.227 58 I HN 0.708 nan 8.210 nan 0.000 0.456 59 T N -0.614 113.949 114.554 0.015 0.000 2.874 59 T HA 0.291 4.640 4.350 -0.001 0.000 0.281 59 T C 0.786 175.495 174.700 0.016 0.000 0.994 59 T CA -0.466 61.642 62.100 0.013 0.000 1.015 59 T CB 1.729 70.602 68.868 0.008 0.000 1.028 59 T HN 0.897 nan 8.240 nan 0.000 0.523 60 K N 0.365 120.773 120.400 0.013 0.000 2.044 60 K HA -0.212 4.107 4.320 -0.001 0.000 0.210 60 K C 1.929 178.543 176.600 0.023 0.000 1.049 60 K CA 1.945 58.241 56.287 0.015 0.000 0.927 60 K CB -0.335 32.169 32.500 0.008 0.000 0.713 60 K HN 0.729 nan 8.250 nan 0.000 0.443 61 D N 0.367 120.778 120.400 0.017 0.000 2.116 61 D HA -0.195 4.444 4.640 -0.001 0.000 0.193 61 D C 1.681 177.997 176.300 0.025 0.000 0.998 61 D CA 1.503 55.514 54.000 0.018 0.000 0.836 61 D CB 0.117 40.922 40.800 0.010 0.000 0.951 61 D HN 0.381 nan 8.370 nan 0.000 0.449 62 E N 0.136 120.348 120.200 0.020 0.000 2.106 62 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 62 E C 2.087 178.704 176.600 0.027 0.000 0.984 62 E CA 0.671 57.081 56.400 0.016 0.000 0.806 62 E CB 0.012 29.716 29.700 0.007 0.000 0.750 62 E HN 0.201 nan 8.360 nan 0.000 0.458 63 A N 1.464 124.308 122.820 0.040 0.000 1.902 63 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 63 A C 1.891 179.545 177.584 0.117 0.000 1.181 63 A CA 1.419 53.492 52.037 0.060 0.000 0.623 63 A CB -0.361 18.666 19.000 0.045 0.000 0.818 63 A HN 0.147 nan 8.150 nan 0.000 0.443 64 E N -0.593 119.678 120.200 0.119 0.000 2.204 64 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 64 E C 2.010 178.725 176.600 0.191 0.000 0.989 64 E CA 1.008 57.529 56.400 0.200 0.000 0.824 64 E CB -0.070 29.705 29.700 0.125 0.000 0.756 64 E HN 0.651 nan 8.360 nan 0.000 0.477 65 K N 1.146 121.611 120.400 0.109 0.000 2.057 65 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 65 K C 2.114 178.777 176.600 0.105 0.000 1.050 65 K CA 0.733 57.068 56.287 0.081 0.000 0.935 65 K CB 0.018 32.540 32.500 0.036 0.000 0.715 65 K HN 0.083 nan 8.250 nan 0.000 0.439 66 L N 0.244 121.519 121.223 0.086 0.000 2.042 66 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 66 L C 2.435 179.470 176.870 0.274 0.000 1.076 66 L CA 1.457 56.328 54.840 0.051 0.000 0.749 66 L CB -0.521 41.448 42.059 -0.150 0.000 0.893 66 L HN 0.247 nan 8.230 nan 0.000 0.432 67 F N 1.145 121.196 119.950 0.169 0.000 2.069 67 F HA -0.294 4.233 4.527 -0.001 0.000 0.298 67 F C 2.285 178.284 175.800 0.331 0.000 1.113 67 F CA 1.866 60.036 58.000 0.283 0.000 1.214 67 F CB -0.110 39.042 39.000 0.254 0.000 0.978 67 F HN 0.156 nan 8.300 nan 0.000 0.474 68 N N -0.174 118.701 118.700 0.292 0.000 2.104 68 N HA -0.262 4.477 4.740 -0.001 0.000 0.190 68 N C 1.638 177.248 175.510 0.167 0.000 1.024 68 N CA 1.661 54.834 53.050 0.206 0.000 0.853 68 N CB -0.233 38.310 38.487 0.094 0.000 1.008 68 N HN 0.480 nan 8.380 nan 0.000 0.424 69 Q N 0.445 120.337 119.800 0.153 0.000 2.084 69 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 69 Q C 1.127 177.212 176.000 0.140 0.000 0.978 69 Q CA 1.132 57.007 55.803 0.120 0.000 0.844 69 Q CB 0.038 28.833 28.738 0.095 0.000 0.898 69 Q HN 0.401 nan 8.270 nan 0.000 0.426 70 D N 0.027 120.563 120.400 0.226 0.000 2.117 70 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 70 D C 2.017 178.452 176.300 0.224 0.000 0.987 70 D CA 0.900 55.041 54.000 0.234 0.000 0.829 70 D CB -0.186 40.815 40.800 0.335 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.460 71 V N 1.100 121.128 119.914 0.189 0.000 2.295 71 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 71 V C 2.164 178.249 176.094 -0.015 0.000 1.049 71 V CA 1.930 64.220 62.300 -0.016 0.000 1.024 71 V CB -0.531 30.989 31.823 -0.505 0.000 0.648 71 V HN 0.089 nan 8.190 nan 0.000 0.447 72 D N 0.233 120.646 120.400 0.022 0.000 2.116 72 D HA -0.196 4.443 4.640 -0.001 0.000 0.193 72 D C 2.078 178.381 176.300 0.004 0.000 0.998 72 D CA 1.759 55.771 54.000 0.021 0.000 0.836 72 D CB -0.176 40.653 40.800 0.047 0.000 0.951 72 D HN 0.393 nan 8.370 nan 0.000 0.449 73 A N 0.139 122.970 122.820 0.020 0.000 1.930 73 A HA 0.127 4.447 4.320 -0.001 0.000 0.217 73 A C 2.318 179.889 177.584 -0.021 0.000 1.175 73 A CA 1.887 53.924 52.037 -0.001 0.000 0.627 73 A CB -0.901 18.102 19.000 0.005 0.000 0.815 73 A HN 0.316 nan 8.150 nan 0.000 0.443 74 A N -0.297 122.523 122.820 -0.001 0.000 1.858 74 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 74 A C 2.221 179.768 177.584 -0.061 0.000 1.190 74 A CA 1.899 53.931 52.037 -0.008 0.000 0.617 74 A CB -1.084 17.961 19.000 0.076 0.000 0.827 74 A HN 0.407 nan 8.150 nan 0.000 0.443 75 V N -0.023 119.843 119.914 -0.079 0.000 2.287 75 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 75 V C 2.651 178.631 176.094 -0.190 0.000 1.053 75 V CA 2.405 64.607 62.300 -0.164 0.000 1.027 75 V CB -0.859 30.890 31.823 -0.122 0.000 0.646 75 V HN 0.523 nan 8.190 nan 0.000 0.447 76 R N -0.040 120.394 120.500 -0.109 0.000 2.120 76 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 76 R C 2.438 178.685 176.300 -0.088 0.000 1.123 76 R CA 1.342 57.390 56.100 -0.087 0.000 0.975 76 R CB -0.691 29.580 30.300 -0.048 0.000 0.866 76 R HN 0.611 nan 8.270 nan 0.000 0.446 77 G N 0.781 109.532 108.800 -0.083 0.000 2.403 77 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.216 77 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.216 77 G C 1.417 176.262 174.900 -0.092 0.000 1.154 77 G CA 0.302 45.358 45.100 -0.073 0.000 0.784 77 G HN 0.138 nan 8.290 nan 0.000 0.538 78 I N 0.574 121.062 120.570 -0.137 0.000 2.163 78 I HA -0.177 3.992 4.170 -0.001 0.000 0.243 78 I C 2.652 178.670 176.117 -0.165 0.000 1.085 78 I CA 0.900 62.098 61.300 -0.170 0.000 1.347 78 I CB -0.157 37.652 38.000 -0.318 0.000 1.044 78 I HN 0.123 nan 8.210 nan 0.000 0.408 79 L N -0.158 120.944 121.223 -0.201 0.000 2.131 79 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 79 L C 2.406 179.233 176.870 -0.071 0.000 1.092 79 L CA 1.258 56.015 54.840 -0.138 0.000 0.759 79 L CB -0.549 41.430 42.059 -0.133 0.000 0.903 79 L HN 0.191 nan 8.230 nan 0.000 0.435 80 R N -0.668 119.793 120.500 -0.066 0.000 2.300 80 R HA 0.071 4.410 4.340 -0.001 0.000 0.199 80 R C 0.614 176.895 176.300 -0.032 0.000 0.920 80 R CA -0.125 55.950 56.100 -0.041 0.000 1.046 80 R CB 0.062 30.339 30.300 -0.038 0.000 0.984 80 R HN 0.247 nan 8.270 nan 0.000 0.493 81 N N 0.438 119.116 118.700 -0.036 0.000 2.426 81 N HA 0.109 4.848 4.740 -0.001 0.000 0.275 81 N C 0.296 175.801 175.510 -0.010 0.000 1.019 81 N CA 0.051 53.087 53.050 -0.023 0.000 0.941 81 N CB 1.811 40.282 38.487 -0.027 0.000 1.123 81 N HN 0.008 nan 8.380 nan 0.000 0.486 82 A N 3.999 126.816 122.820 -0.004 0.000 2.067 82 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 82 A C 1.840 179.430 177.584 0.009 0.000 1.158 82 A CA 1.357 53.396 52.037 0.003 0.000 0.661 82 A CB 0.047 19.049 19.000 0.003 0.000 0.801 82 A HN 0.702 nan 8.150 nan 0.000 0.452 83 K N -0.841 119.564 120.400 0.009 0.000 2.284 83 K HA 0.310 4.629 4.320 -0.001 0.000 0.198 83 K C 1.565 178.179 176.600 0.024 0.000 1.048 83 K CA 0.393 56.689 56.287 0.015 0.000 0.987 83 K CB -0.014 32.495 32.500 0.015 0.000 0.800 83 K HN 0.455 nan 8.250 nan 0.000 0.486 84 L N 0.184 121.419 121.223 0.021 0.000 2.168 84 L HA 0.047 4.386 4.340 -0.001 0.000 0.203 84 L C 2.300 179.214 176.870 0.073 0.000 1.078 84 L CA 0.646 55.509 54.840 0.038 0.000 0.780 84 L CB -0.277 41.788 42.059 0.011 0.000 0.939 84 L HN 0.055 nan 8.230 nan 0.000 0.451 85 K N 0.660 121.088 120.400 0.046 0.000 2.034 85 K HA -0.203 4.116 4.320 -0.001 0.000 0.214 85 K C -0.529 176.139 176.600 0.115 0.000 1.051 85 K CA 1.984 58.311 56.287 0.067 0.000 0.931 85 K CB -0.846 31.672 32.500 0.029 0.000 0.715 85 K HN 0.191 nan 8.250 nan 0.000 0.446 86 P HA -0.093 nan 4.420 nan 0.000 0.217 86 P C 1.529 178.880 177.300 0.084 0.000 1.151 86 P CA 1.002 64.144 63.100 0.070 0.000 0.828 86 P CB -0.016 31.709 31.700 0.042 0.000 0.788 87 V N -1.083 118.887 119.914 0.094 0.000 2.323 87 V HA -0.242 3.877 4.120 -0.001 0.000 0.244 87 V C 2.517 178.695 176.094 0.141 0.000 1.041 87 V CA 1.519 63.878 62.300 0.100 0.000 1.025 87 V CB -1.614 30.260 31.823 0.086 0.000 0.656 87 V HN -0.034 nan 8.190 nan 0.000 0.451 88 Y N 1.639 121.970 120.300 0.051 0.000 2.114 88 Y HA -0.313 4.236 4.550 -0.003 0.000 0.282 88 Y C 2.429 178.359 175.900 0.050 0.000 1.165 88 Y CA 2.274 60.406 58.100 0.053 0.000 1.148 88 Y CB -0.288 38.193 38.460 0.035 0.000 0.972 88 Y HN 0.291 nan 8.280 nan 0.000 0.504 89 D N -0.892 119.620 120.400 0.187 0.000 2.178 89 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 89 D C 2.392 178.709 176.300 0.029 0.000 0.980 89 D CA 1.571 55.632 54.000 0.102 0.000 0.842 89 D CB -0.438 40.430 40.800 0.114 0.000 0.948 89 D HN 0.498 nan 8.370 nan 0.000 0.472 90 S N -0.543 115.181 115.700 0.041 0.000 2.461 90 S HA -0.003 4.466 4.470 -0.001 0.000 0.228 90 S C 1.074 175.704 174.600 0.050 0.000 1.005 90 S CA -0.025 58.201 58.200 0.043 0.000 0.942 90 S CB -0.164 63.067 63.200 0.052 0.000 0.776 90 S HN 0.095 nan 8.310 nan 0.000 0.514 91 L N 2.976 124.202 121.223 0.005 0.000 2.421 91 L HA 0.361 4.700 4.340 -0.001 0.000 0.263 91 L C 0.639 177.464 176.870 -0.076 0.000 1.122 91 L CA -0.906 53.938 54.840 0.007 0.000 0.804 91 L CB 0.481 42.519 42.059 -0.035 0.000 1.150 91 L HN 0.387 nan 8.230 nan 0.000 0.457 92 D N 1.071 121.431 120.400 -0.067 0.000 2.398 92 D HA 0.088 4.727 4.640 -0.001 0.000 0.247 92 D C 0.739 176.944 176.300 -0.159 0.000 1.227 92 D CA -0.149 53.790 54.000 -0.102 0.000 0.980 92 D CB 1.298 42.036 40.800 -0.103 0.000 1.106 92 D HN 0.558 nan 8.370 nan 0.000 0.493 93 A N 0.399 123.142 122.820 -0.128 0.000 1.933 93 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 93 A C 2.381 179.874 177.584 -0.153 0.000 1.175 93 A CA 1.341 53.311 52.037 -0.113 0.000 0.628 93 A CB -0.844 18.137 19.000 -0.032 0.000 0.814 93 A HN 0.420 nan 8.150 nan 0.000 0.444 94 V N 0.047 119.815 119.914 -0.243 0.000 2.307 94 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 94 V C 2.608 178.392 176.094 -0.516 0.000 1.045 94 V CA 2.167 64.175 62.300 -0.487 0.000 1.024 94 V CB -0.817 30.577 31.823 -0.716 0.000 0.651 94 V HN 0.532 nan 8.190 nan 0.000 0.449 95 R N -0.219 120.038 120.500 -0.404 0.000 2.105 95 R HA -0.153 4.186 4.340 -0.001 0.000 0.239 95 R C 2.498 178.658 176.300 -0.233 0.000 1.135 95 R CA 1.410 57.315 56.100 -0.326 0.000 0.967 95 R CB -0.401 29.786 30.300 -0.188 0.000 0.861 95 R HN 0.461 nan 8.270 nan 0.000 0.442 96 R N 0.029 120.392 120.500 -0.227 0.000 2.117 96 R HA -0.162 4.177 4.340 -0.001 0.000 0.243 96 R C 2.395 178.650 176.300 -0.075 0.000 1.143 96 R CA 1.725 57.689 56.100 -0.227 0.000 0.968 96 R CB -0.461 29.573 30.300 -0.444 0.000 0.863 96 R HN 0.289 nan 8.270 nan 0.000 0.444 97 C N -0.318 118.902 119.300 -0.132 0.000 2.425 97 C HA -0.047 4.413 4.460 -0.001 0.000 0.277 97 C C 2.866 177.756 174.990 -0.166 0.000 1.280 97 C CA 0.642 59.614 59.018 -0.077 0.000 1.744 97 C CB -0.928 26.840 27.740 0.046 0.000 1.989 97 C HN 0.596 nan 8.230 nan 0.000 0.491 98 A N -0.051 122.533 122.820 -0.393 0.000 1.969 98 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 98 A C 2.023 179.379 177.584 -0.379 0.000 1.169 98 A CA 1.444 53.112 52.037 -0.616 0.000 0.635 98 A CB -0.498 17.588 19.000 -1.523 0.000 0.810 98 A HN 0.504 nan 8.150 nan 0.000 0.445 99 L N -0.195 120.972 121.223 -0.094 0.000 2.109 99 L HA 0.012 4.352 4.340 -0.001 0.000 0.207 99 L C 2.176 179.104 176.870 0.097 0.000 1.086 99 L CA 1.430 56.383 54.840 0.188 0.000 0.760 99 L CB -0.335 41.918 42.059 0.324 0.000 0.910 99 L HN 0.417 nan 8.230 nan 0.000 0.437 100 I N -0.339 120.284 120.570 0.089 0.000 2.286 100 I HA -0.332 3.837 4.170 -0.001 0.000 0.248 100 I C 2.234 178.388 176.117 0.062 0.000 1.115 100 I CA 1.726 63.068 61.300 0.070 0.000 1.392 100 I CB -0.495 37.537 38.000 0.053 0.000 1.065 100 I HN 0.450 nan 8.210 nan 0.000 0.418 101 N N 0.962 119.676 118.700 0.024 0.000 2.084 101 N HA -0.206 4.533 4.740 -0.001 0.000 0.190 101 N C 2.058 177.637 175.510 0.116 0.000 1.030 101 N CA 1.442 54.528 53.050 0.061 0.000 0.849 101 N CB -0.031 38.480 38.487 0.040 0.000 1.012 101 N HN 0.153 nan 8.380 nan 0.000 0.423 102 M N -0.260 119.351 119.600 0.020 0.000 2.108 102 M HA -0.180 4.300 4.480 -0.001 0.000 0.261 102 M C 2.061 178.303 176.300 -0.097 0.000 1.066 102 M CA 1.190 56.409 55.300 -0.135 0.000 1.107 102 M CB -0.292 32.096 32.600 -0.353 0.000 1.356 102 M HN 0.088 nan 8.290 nan 0.000 0.406 103 V N -0.073 119.823 119.914 -0.030 0.000 2.295 103 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 103 V C 2.141 178.256 176.094 0.034 0.000 1.049 103 V CA 1.973 64.260 62.300 -0.022 0.000 1.024 103 V CB -0.783 31.032 31.823 -0.014 0.000 0.648 103 V HN 0.365 nan 8.190 nan 0.000 0.447 104 F N 0.553 120.489 119.950 -0.024 0.000 2.126 104 F HA -0.268 4.258 4.527 -0.002 0.000 0.299 104 F C 2.577 178.398 175.800 0.036 0.000 1.096 104 F CA 2.462 60.473 58.000 0.018 0.000 1.255 104 F CB -0.185 38.845 39.000 0.050 0.000 0.997 104 F HN 0.131 nan 8.300 nan 0.000 0.479 105 Q N -0.281 119.681 119.800 0.271 0.000 2.137 105 Q HA -0.127 4.213 4.340 -0.001 0.000 0.198 105 Q C 1.954 178.004 176.000 0.082 0.000 0.960 105 Q CA 1.626 57.558 55.803 0.216 0.000 0.847 105 Q CB 0.012 28.910 28.738 0.267 0.000 0.915 105 Q HN 0.647 nan 8.270 nan 0.000 0.448 106 M N -2.924 116.679 119.600 0.005 0.000 2.292 106 M HA 0.384 4.863 4.480 -0.001 0.000 0.286 106 M C 0.411 176.683 176.300 -0.047 0.000 1.002 106 M CA 0.605 55.890 55.300 -0.025 0.000 1.029 106 M CB 1.465 34.026 32.600 -0.066 0.000 1.537 106 M HN 0.047 nan 8.290 nan 0.000 0.543 107 G N 1.746 110.505 108.800 -0.068 0.000 2.705 107 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.686 107 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.686 107 G C -0.158 174.703 174.900 -0.066 0.000 1.285 107 G CA -0.028 45.029 45.100 -0.071 0.000 0.800 107 G HN 0.480 nan 8.290 nan 0.000 0.611 108 E N -0.240 119.925 120.200 -0.058 0.000 2.070 108 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 108 E C 2.735 179.314 176.600 -0.035 0.000 1.004 108 E CA 2.122 58.493 56.400 -0.049 0.000 0.805 108 E CB -0.126 29.549 29.700 -0.043 0.000 0.744 108 E HN 0.641 nan 8.360 nan 0.000 0.451 109 T N -0.288 114.251 114.554 -0.025 0.000 2.674 109 T HA -0.142 4.207 4.350 -0.001 0.000 0.265 109 T C 1.791 176.501 174.700 0.017 0.000 1.039 109 T CA 1.305 63.403 62.100 -0.004 0.000 1.150 109 T CB -0.647 68.219 68.868 -0.003 0.000 0.864 109 T HN 0.376 nan 8.240 nan 0.000 0.427 110 G N 0.919 109.725 108.800 0.011 0.000 2.440 110 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.218 110 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.218 110 G C 1.692 176.620 174.900 0.046 0.000 1.154 110 G CA 0.998 46.131 45.100 0.054 0.000 0.767 110 G HN 0.451 nan 8.290 nan 0.000 0.552 111 V N 1.398 121.246 119.914 -0.110 0.000 2.453 111 V HA -0.023 4.096 4.120 -0.001 0.000 0.247 111 V C 3.242 179.312 176.094 -0.040 0.000 1.048 111 V CA 1.658 63.805 62.300 -0.255 0.000 1.049 111 V CB -0.687 30.965 31.823 -0.285 0.000 0.672 111 V HN 0.451 nan 8.190 nan 0.000 0.457 112 A N 0.673 123.496 122.820 0.006 0.000 2.125 112 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 112 A C 2.238 179.878 177.584 0.093 0.000 1.156 112 A CA 1.536 53.596 52.037 0.039 0.000 0.671 112 A CB -0.819 18.192 19.000 0.018 0.000 0.794 112 A HN 0.550 nan 8.150 nan 0.000 0.459 113 G N -1.877 107.018 108.800 0.159 0.000 2.650 113 G HA2 0.076 4.035 3.960 -0.001 0.000 0.214 113 G HA3 0.076 4.035 3.960 -0.001 0.000 0.214 113 G C 0.553 175.585 174.900 0.221 0.000 1.136 113 G CA -0.065 45.139 45.100 0.172 0.000 0.789 113 G HN 0.476 nan 8.290 nan 0.000 0.536 114 F N 2.100 122.031 119.950 -0.032 0.000 2.733 114 F HA 0.164 4.690 4.527 -0.003 0.000 0.344 114 F C 2.012 177.791 175.800 -0.035 0.000 1.179 114 F CA -0.587 57.393 58.000 -0.033 0.000 1.316 114 F CB 0.025 38.990 39.000 -0.059 0.000 1.577 114 F HN -0.045 nan 8.300 nan 0.000 0.591 115 T N -0.127 114.481 114.554 0.090 0.000 2.597 115 T HA -0.273 4.076 4.350 -0.001 0.000 0.267 115 T C 1.999 176.713 174.700 0.022 0.000 1.053 115 T CA 1.803 63.928 62.100 0.042 0.000 1.165 115 T CB -0.112 68.763 68.868 0.013 0.000 0.863 115 T HN 0.419 nan 8.240 nan 0.000 0.427 116 N N 0.850 119.552 118.700 0.004 0.000 2.142 116 N HA -0.021 4.718 4.740 -0.001 0.000 0.186 116 N C 2.183 177.690 175.510 -0.006 0.000 1.023 116 N CA 1.111 54.154 53.050 -0.011 0.000 0.852 116 N CB -0.412 38.058 38.487 -0.028 0.000 0.998 116 N HN 0.316 nan 8.380 nan 0.000 0.424 117 S N 1.413 117.128 115.700 0.025 0.000 2.387 117 S HA 0.095 4.564 4.470 -0.001 0.000 0.226 117 S C 2.185 176.769 174.600 -0.026 0.000 1.026 117 S CA 0.344 58.553 58.200 0.016 0.000 0.972 117 S CB -0.164 63.085 63.200 0.082 0.000 0.814 117 S HN 0.227 nan 8.310 nan 0.000 0.477 118 L N 1.095 122.320 121.223 0.004 0.000 2.042 118 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 118 L C 2.931 179.782 176.870 -0.032 0.000 1.076 118 L CA 1.176 56.004 54.840 -0.019 0.000 0.749 118 L CB -0.461 41.608 42.059 0.016 0.000 0.893 118 L HN 0.240 nan 8.230 nan 0.000 0.432 119 R N 0.211 120.694 120.500 -0.028 0.000 2.073 119 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 119 R C 2.250 178.506 176.300 -0.074 0.000 1.134 119 R CA 1.631 57.706 56.100 -0.041 0.000 0.952 119 R CB -0.284 29.997 30.300 -0.032 0.000 0.850 119 R HN 0.346 nan 8.270 nan 0.000 0.433 120 M N 0.323 119.875 119.600 -0.080 0.000 2.117 120 M HA -0.175 4.304 4.480 -0.001 0.000 0.262 120 M C 2.310 178.501 176.300 -0.182 0.000 1.065 120 M CA 1.482 56.710 55.300 -0.121 0.000 1.114 120 M CB -0.176 32.371 32.600 -0.090 0.000 1.361 120 M HN 0.117 nan 8.290 nan 0.000 0.408 121 L N -0.623 120.523 121.223 -0.128 0.000 2.056 121 L HA -0.222 4.117 4.340 -0.001 0.000 0.207 121 L C 2.614 179.414 176.870 -0.117 0.000 1.078 121 L CA 1.254 56.047 54.840 -0.079 0.000 0.749 121 L CB -0.635 41.398 42.059 -0.043 0.000 0.901 121 L HN 0.381 nan 8.230 nan 0.000 0.433 122 Q N -0.162 119.589 119.800 -0.081 0.000 2.135 122 Q HA -0.268 4.071 4.340 -0.001 0.000 0.204 122 Q C 2.023 177.941 176.000 -0.137 0.000 0.981 122 Q CA 1.565 57.330 55.803 -0.064 0.000 0.856 122 Q CB -0.008 28.707 28.738 -0.038 0.000 0.902 122 Q HN 0.568 nan 8.270 nan 0.000 0.425 123 Q N -0.027 119.655 119.800 -0.196 0.000 2.482 123 Q HA -0.021 4.318 4.340 -0.001 0.000 0.209 123 Q C -0.394 175.369 176.000 -0.395 0.000 0.961 123 Q CA 0.175 55.841 55.803 -0.229 0.000 0.945 123 Q CB 0.326 28.952 28.738 -0.187 0.000 1.012 123 Q HN 0.155 nan 8.270 nan 0.000 0.515 124 K N 0.335 120.323 120.400 -0.687 0.000 3.071 124 K HA -0.213 4.106 4.320 -0.001 0.000 0.265 124 K C -0.821 174.942 176.600 -1.394 0.000 1.060 124 K CA 0.602 55.994 56.287 -1.492 0.000 0.767 124 K CB -1.381 30.611 32.500 -0.847 0.000 1.241 124 K HN 0.294 nan 8.250 nan 0.000 0.486 125 R N 0.293 120.289 120.500 -0.841 0.000 3.070 125 R HA 0.103 4.443 4.340 -0.001 0.000 0.252 125 R C 0.741 176.868 176.300 -0.287 0.000 1.370 125 R CA -0.359 55.457 56.100 -0.474 0.000 1.482 125 R CB -0.126 30.019 30.300 -0.259 0.000 1.220 125 R HN 0.287 nan 8.270 nan 0.000 0.622 126 W N 0.939 122.235 121.300 -0.006 0.000 2.333 126 W HA -0.175 4.484 4.660 -0.000 0.000 0.316 126 W C 1.169 177.697 176.519 0.014 0.000 1.215 126 W CA 0.751 58.100 57.345 0.008 0.000 1.278 126 W CB -0.133 29.344 29.460 0.027 0.000 1.154 126 W HN 0.411 nan 8.180 nan 0.000 0.486 127 D N 0.149 120.676 120.400 0.213 0.000 2.117 127 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 127 D C 1.787 178.133 176.300 0.076 0.000 0.987 127 D CA 1.733 55.812 54.000 0.130 0.000 0.829 127 D CB -0.215 40.639 40.800 0.091 0.000 0.961 127 D HN 0.145 nan 8.370 nan 0.000 0.460 128 E N 0.481 120.701 120.200 0.033 0.000 2.051 128 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 128 E C 2.033 178.643 176.600 0.016 0.000 0.991 128 E CA 1.168 57.572 56.400 0.006 0.000 0.799 128 E CB -0.277 29.405 29.700 -0.030 0.000 0.748 128 E HN 0.259 nan 8.360 nan 0.000 0.449 129 A N 1.064 123.898 122.820 0.024 0.000 1.933 129 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 129 A C 2.362 179.985 177.584 0.065 0.000 1.175 129 A CA 1.835 53.886 52.037 0.022 0.000 0.628 129 A CB -0.851 18.151 19.000 0.003 0.000 0.814 129 A HN 0.289 nan 8.150 nan 0.000 0.444 130 A N -0.587 122.300 122.820 0.110 0.000 1.877 130 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 130 A C 2.236 179.865 177.584 0.074 0.000 1.186 130 A CA 1.782 53.901 52.037 0.136 0.000 0.620 130 A CB -0.979 18.112 19.000 0.152 0.000 0.822 130 A HN 0.386 nan 8.150 nan 0.000 0.443 131 V N 1.161 121.097 119.914 0.037 0.000 2.332 131 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 131 V C 2.517 178.598 176.094 -0.022 0.000 1.055 131 V CA 2.207 64.500 62.300 -0.011 0.000 1.038 131 V CB -0.930 30.889 31.823 -0.008 0.000 0.651 131 V HN 0.737 nan 8.190 nan 0.000 0.450 132 N N 0.101 118.804 118.700 0.005 0.000 2.120 132 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 132 N C 1.891 177.431 175.510 0.051 0.000 1.024 132 N CA 1.464 54.518 53.050 0.006 0.000 0.852 132 N CB -0.089 38.402 38.487 0.006 0.000 1.003 132 N HN 0.424 nan 8.380 nan 0.000 0.424 133 L N 0.756 122.062 121.223 0.137 0.000 2.191 133 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 133 L C 2.439 179.489 176.870 0.300 0.000 1.103 133 L CA 1.009 56.051 54.840 0.338 0.000 0.769 133 L CB -0.309 42.015 42.059 0.442 0.000 0.908 133 L HN 0.183 nan 8.230 nan 0.000 0.438 134 A N -0.888 121.935 122.820 0.005 0.000 2.119 134 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 134 A C 1.423 178.814 177.584 -0.322 0.000 1.153 134 A CA 0.747 52.530 52.037 -0.423 0.000 0.692 134 A CB -0.159 18.349 19.000 -0.821 0.000 0.799 134 A HN 0.078 nan 8.150 nan 0.000 0.458 135 K N 1.595 121.931 120.400 -0.107 0.000 2.751 135 K HA 0.241 4.560 4.320 -0.001 0.000 0.252 135 K C -0.522 176.077 176.600 -0.002 0.000 1.277 135 K CA 0.335 56.587 56.287 -0.058 0.000 1.226 135 K CB -0.169 32.296 32.500 -0.059 0.000 1.658 135 K HN 0.495 nan 8.250 nan 0.000 0.303 136 S N -1.899 113.857 115.700 0.095 0.000 2.570 136 S HA 0.364 4.833 4.470 -0.001 0.000 0.270 136 S C 0.642 175.382 174.600 0.233 0.000 1.149 136 S CA -1.150 57.136 58.200 0.144 0.000 0.837 136 S CB 1.664 65.050 63.200 0.311 0.000 1.124 136 S HN 0.336 nan 8.310 nan 0.000 0.465 137 R N -0.192 120.433 120.500 0.208 0.000 2.091 137 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 137 R C 1.885 178.364 176.300 0.298 0.000 1.136 137 R CA 2.258 58.484 56.100 0.209 0.000 0.959 137 R CB -0.526 29.878 30.300 0.174 0.000 0.856 137 R HN 0.814 nan 8.270 nan 0.000 0.437 138 W N 0.548 121.983 121.300 0.225 0.000 2.318 138 W HA -0.315 4.345 4.660 -0.000 0.000 0.313 138 W C 1.932 178.594 176.519 0.238 0.000 1.221 138 W CA 2.036 59.531 57.345 0.250 0.000 1.266 138 W CB -0.904 28.774 29.460 0.364 0.000 1.150 138 W HN 0.220 nan 8.180 nan 0.000 0.496 139 Y N 1.447 121.752 120.300 0.008 0.000 2.200 139 Y HA -0.177 4.372 4.550 -0.001 0.000 0.290 139 Y C 2.163 177.975 175.900 -0.147 0.000 1.137 139 Y CA 2.634 60.572 58.100 -0.271 0.000 1.163 139 Y CB -0.914 37.491 38.460 -0.092 0.000 0.988 139 Y HN -0.004 nan 8.280 nan 0.000 0.518 140 N N -0.447 118.349 118.700 0.160 0.000 2.223 140 N HA -0.180 4.559 4.740 -0.001 0.000 0.185 140 N C 1.628 177.112 175.510 -0.043 0.000 1.016 140 N CA 1.281 54.365 53.050 0.057 0.000 0.863 140 N CB -0.150 38.409 38.487 0.120 0.000 0.983 140 N HN 0.267 nan 8.380 nan 0.000 0.429 141 Q N -0.394 119.395 119.800 -0.018 0.000 2.163 141 Q HA 0.093 4.432 4.340 -0.001 0.000 0.198 141 Q C 0.087 176.039 176.000 -0.081 0.000 0.954 141 Q CA 0.957 56.748 55.803 -0.020 0.000 0.851 141 Q CB 0.293 29.061 28.738 0.050 0.000 0.928 141 Q HN 0.420 nan 8.270 nan 0.000 0.459 142 T N -3.063 111.392 114.554 -0.164 0.000 3.418 142 T HA 0.320 4.669 4.350 -0.001 0.000 0.315 142 T C -2.366 172.104 174.700 -0.383 0.000 1.447 142 T CA -1.504 60.475 62.100 -0.202 0.000 1.641 142 T CB 1.193 69.995 68.868 -0.110 0.000 0.904 142 T HN -0.051 nan 8.240 nan 0.000 0.640 143 P HA -0.133 nan 4.420 nan 0.000 0.215 143 P C 1.159 178.164 177.300 -0.492 0.000 1.153 143 P CA 1.264 63.946 63.100 -0.697 0.000 0.853 143 P CB 0.078 31.407 31.700 -0.619 0.000 0.788 144 N N -0.591 117.930 118.700 -0.298 0.000 2.142 144 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 144 N C 2.132 177.534 175.510 -0.181 0.000 1.023 144 N CA 0.616 53.542 53.050 -0.208 0.000 0.852 144 N CB -0.334 38.066 38.487 -0.145 0.000 0.998 144 N HN 0.088 nan 8.380 nan 0.000 0.424 145 R N 1.224 121.629 120.500 -0.159 0.000 2.062 145 R HA -0.060 4.279 4.340 -0.001 0.000 0.231 145 R C 2.219 178.454 176.300 -0.109 0.000 1.136 145 R CA 1.426 57.481 56.100 -0.074 0.000 0.948 145 R CB -0.300 30.010 30.300 0.017 0.000 0.845 145 R HN 0.162 nan 8.270 nan 0.000 0.430 146 A N 2.382 124.962 122.820 -0.400 0.000 1.917 146 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 146 A C 2.093 179.550 177.584 -0.211 0.000 1.182 146 A CA 2.078 53.665 52.037 -0.750 0.000 0.633 146 A CB -0.692 17.484 19.000 -1.373 0.000 0.819 146 A HN 0.604 nan 8.150 nan 0.000 0.448 147 K N -0.617 119.689 120.400 -0.156 0.000 2.211 147 K HA -0.115 4.204 4.320 -0.001 0.000 0.203 147 K C 2.020 178.628 176.600 0.013 0.000 1.050 147 K CA 1.251 57.542 56.287 0.007 0.000 0.945 147 K CB -0.281 32.217 32.500 -0.002 0.000 0.732 147 K HN 0.429 nan 8.250 nan 0.000 0.451 148 R N 0.787 121.259 120.500 -0.047 0.000 2.075 148 R HA -0.050 4.289 4.340 -0.001 0.000 0.232 148 R C 2.405 178.775 176.300 0.116 0.000 1.126 148 R CA 1.446 57.494 56.100 -0.086 0.000 0.963 148 R CB -0.382 29.705 30.300 -0.355 0.000 0.858 148 R HN 0.045 nan 8.270 nan 0.000 0.435 149 V N 1.426 121.467 119.914 0.213 0.000 2.343 149 V HA -0.235 3.884 4.120 -0.001 0.000 0.247 149 V C 2.272 178.518 176.094 0.254 0.000 1.051 149 V CA 1.673 64.130 62.300 0.262 0.000 1.036 149 V CB -0.384 31.710 31.823 0.451 0.000 0.654 149 V HN 0.272 nan 8.190 nan 0.000 0.451 150 I N 0.010 120.798 120.570 0.364 0.000 2.163 150 I HA -0.259 3.911 4.170 -0.001 0.000 0.243 150 I C 2.555 178.825 176.117 0.254 0.000 1.085 150 I CA 1.943 63.486 61.300 0.404 0.000 1.347 150 I CB -0.664 37.551 38.000 0.358 0.000 1.044 150 I HN 0.298 nan 8.210 nan 0.000 0.408 151 T N -0.013 114.629 114.554 0.147 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 151 T C 1.876 176.595 174.700 0.032 0.000 1.044 151 T CA 1.929 64.079 62.100 0.082 0.000 1.139 151 T CB -0.304 68.594 68.868 0.049 0.000 0.867 151 T HN 0.395 nan 8.240 nan 0.000 0.454 152 T N 1.386 115.945 114.554 0.008 0.000 2.746 152 T HA -0.016 4.333 4.350 -0.001 0.000 0.267 152 T C 1.588 176.151 174.700 -0.228 0.000 1.039 152 T CA 1.104 63.107 62.100 -0.162 0.000 1.142 152 T CB -0.517 68.215 68.868 -0.227 0.000 0.866 152 T HN 0.401 nan 8.240 nan 0.000 0.444 153 F N 0.832 120.724 119.950 -0.097 0.000 2.146 153 F HA 0.032 4.558 4.527 -0.001 0.000 0.298 153 F C 2.832 178.516 175.800 -0.192 0.000 1.096 153 F CA 0.682 58.600 58.000 -0.138 0.000 1.275 153 F CB -0.076 38.955 39.000 0.052 0.000 1.008 153 F HN -0.055 nan 8.300 nan 0.000 0.480 154 R N 0.172 120.760 120.500 0.146 0.000 2.073 154 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 154 R C 2.257 178.501 176.300 -0.093 0.000 1.134 154 R CA 2.194 58.351 56.100 0.094 0.000 0.952 154 R CB -0.481 29.892 30.300 0.121 0.000 0.850 154 R HN 0.365 nan 8.270 nan 0.000 0.433 155 T N -4.573 109.899 114.554 -0.137 0.000 3.031 155 T HA 0.174 4.524 4.350 -0.001 0.000 0.254 155 T C 1.378 175.903 174.700 -0.291 0.000 1.060 155 T CA 0.705 62.703 62.100 -0.170 0.000 1.135 155 T CB 0.503 69.314 68.868 -0.095 0.000 0.896 155 T HN 0.415 nan 8.240 nan 0.000 0.472 156 G N 1.350 109.925 108.800 -0.375 0.000 2.143 156 G HA2 0.106 4.065 3.960 -0.001 0.000 0.249 156 G HA3 0.106 4.065 3.960 -0.001 0.000 0.249 156 G C 0.181 174.852 174.900 -0.383 0.000 0.981 156 G CA 0.019 44.856 45.100 -0.437 0.000 0.665 156 G HN 1.256 nan 8.290 nan 0.000 0.528 157 A N -1.568 121.055 122.820 -0.328 0.000 2.437 157 A HA 0.782 5.101 4.320 -0.001 0.000 0.292 157 A C 0.026 177.462 177.584 -0.248 0.000 1.173 157 A CA -0.405 51.473 52.037 -0.264 0.000 0.785 157 A CB 0.569 19.515 19.000 -0.091 0.000 1.351 157 A HN 0.617 nan 8.150 nan 0.000 0.431 158 W N 0.113 121.415 121.300 0.003 0.000 3.388 158 W HA 0.149 4.809 4.660 -0.001 0.000 0.324 158 W C 0.353 176.934 176.519 0.102 0.000 1.250 158 W CA -0.071 57.308 57.345 0.057 0.000 1.809 158 W CB 0.464 29.939 29.460 0.025 0.000 1.083 158 W HN 0.763 nan 8.180 nan 0.000 0.685 159 D N 0.857 121.394 120.400 0.229 0.000 2.158 159 D HA -0.239 4.400 4.640 -0.001 0.000 0.197 159 D C 2.187 178.561 176.300 0.123 0.000 0.995 159 D CA 1.753 55.843 54.000 0.150 0.000 0.846 159 D CB -0.653 40.193 40.800 0.076 0.000 0.941 159 D HN 0.233 nan 8.370 nan 0.000 0.456 160 A N -0.324 122.565 122.820 0.115 0.000 2.067 160 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 160 A C 1.422 178.880 177.584 -0.210 0.000 1.158 160 A CA 0.847 52.848 52.037 -0.060 0.000 0.661 160 A CB -0.598 18.329 19.000 -0.121 0.000 0.801 160 A HN 0.283 nan 8.150 nan 0.000 0.452 161 Y N -1.674 118.698 120.300 0.120 0.000 2.458 161 Y HA 0.182 4.731 4.550 -0.002 0.000 0.256 161 Y C 2.011 177.942 175.900 0.052 0.000 1.159 161 Y CA 0.323 58.482 58.100 0.098 0.000 1.261 161 Y CB 0.476 39.027 38.460 0.152 0.000 1.119 161 Y HN 0.044 nan 8.280 nan 0.000 0.524 162 K N 0.610 121.099 120.400 0.147 0.000 2.116 162 K HA -0.032 4.287 4.320 -0.001 0.000 0.203 162 K C 1.504 178.129 176.600 0.041 0.000 1.052 162 K CA 0.888 57.227 56.287 0.087 0.000 0.952 162 K CB -0.286 32.260 32.500 0.076 0.000 0.729 162 K HN 0.251 nan 8.250 nan 0.000 0.446 163 N N 0.436 119.149 118.700 0.021 0.000 2.028 163 N HA -0.135 4.604 4.740 -0.001 0.000 0.194 163 N C 0.613 176.120 175.510 -0.004 0.000 1.050 163 N CA 0.786 53.834 53.050 -0.003 0.000 0.848 163 N CB -0.433 38.039 38.487 -0.026 0.000 1.038 163 N HN -0.005 nan 8.380 nan 0.000 0.423 164 L N 0.000 121.214 121.223 -0.015 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 164 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502