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 248l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTAGAG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.758 176.300 -0.904 0.000 1.140 1 M CA 0.000 54.791 55.300 -0.848 0.000 0.988 1 M CB 0.000 31.748 32.600 -1.420 0.000 1.302 2 N N 1.772 120.016 118.700 -0.760 0.000 3.020 2 N HA 0.460 5.199 4.740 -0.001 0.000 0.248 2 N C -0.118 175.212 175.510 -0.300 0.000 1.480 2 N CA -0.668 52.145 53.050 -0.395 0.000 0.874 2 N CB 0.278 38.702 38.487 -0.105 0.000 1.433 2 N HN 0.617 nan 8.380 nan 0.000 0.530 3 I N -0.253 120.245 120.570 -0.119 0.000 2.194 3 I HA -0.100 4.069 4.170 -0.001 0.000 0.246 3 I C 1.135 177.057 176.117 -0.324 0.000 1.093 3 I CA 1.556 62.723 61.300 -0.221 0.000 1.355 3 I CB -0.556 37.274 38.000 -0.284 0.000 1.046 3 I HN 0.610 nan 8.210 nan 0.000 0.413 4 F N 0.828 120.676 119.950 -0.169 0.000 2.113 4 F HA -0.135 4.392 4.527 -0.001 0.000 0.297 4 F C 2.514 178.320 175.800 0.010 0.000 1.103 4 F CA 1.751 59.675 58.000 -0.126 0.000 1.248 4 F CB -0.754 38.147 39.000 -0.164 0.000 0.999 4 F HN 0.107 nan 8.300 nan 0.000 0.475 5 E N -0.171 120.075 120.200 0.077 0.000 2.106 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 5 E C 2.190 178.734 176.600 -0.093 0.000 0.984 5 E CA 1.206 57.595 56.400 -0.019 0.000 0.806 5 E CB -0.268 29.348 29.700 -0.139 0.000 0.750 5 E HN 0.429 nan 8.360 nan 0.000 0.458 6 M N 0.678 120.142 119.600 -0.227 0.000 2.077 6 M HA -0.158 4.321 4.480 -0.001 0.000 0.261 6 M C 2.065 178.278 176.300 -0.145 0.000 1.070 6 M CA 1.498 56.586 55.300 -0.353 0.000 1.125 6 M CB 0.031 32.369 32.600 -0.436 0.000 1.339 6 M HN 0.117 nan 8.290 nan 0.000 0.409 7 L N -0.219 120.947 121.223 -0.096 0.000 2.201 7 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 7 L C 2.556 179.420 176.870 -0.009 0.000 1.105 7 L CA 0.829 55.630 54.840 -0.067 0.000 0.775 7 L CB -0.530 41.408 42.059 -0.201 0.000 0.913 7 L HN 0.342 nan 8.230 nan 0.000 0.440 8 R N 0.650 121.185 120.500 0.059 0.000 2.115 8 R HA -0.109 4.230 4.340 -0.001 0.000 0.230 8 R C 2.015 178.307 176.300 -0.013 0.000 1.111 8 R CA 1.407 57.489 56.100 -0.029 0.000 0.976 8 R CB -0.262 30.070 30.300 0.052 0.000 0.870 8 R HN 0.267 nan 8.270 nan 0.000 0.445 9 I N 0.225 120.821 120.570 0.043 0.000 2.406 9 I HA -0.181 3.988 4.170 -0.001 0.000 0.249 9 I C 1.300 177.475 176.117 0.096 0.000 1.122 9 I CA 1.157 62.508 61.300 0.085 0.000 1.431 9 I CB -0.132 37.977 38.000 0.181 0.000 1.087 9 I HN 0.162 nan 8.210 nan 0.000 0.424 10 D N 0.463 120.940 120.400 0.128 0.000 2.149 10 D HA -0.120 4.519 4.640 -0.001 0.000 0.201 10 D C 1.988 178.345 176.300 0.095 0.000 0.972 10 D CA 1.100 55.182 54.000 0.136 0.000 0.835 10 D CB 0.026 40.940 40.800 0.190 0.000 0.966 10 D HN 0.337 nan 8.370 nan 0.000 0.476 11 E N -0.101 120.132 120.200 0.054 0.000 2.389 11 E HA 0.230 4.579 4.350 -0.001 0.000 0.199 11 E C 1.371 177.971 176.600 -0.001 0.000 0.978 11 E CA 0.450 56.892 56.400 0.070 0.000 0.912 11 E CB 1.044 30.794 29.700 0.084 0.000 0.907 11 E HN 0.178 nan 8.360 nan 0.000 0.494 12 G N 1.704 110.468 108.800 -0.059 0.000 2.642 12 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.231 12 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.231 12 G C -0.643 174.169 174.900 -0.146 0.000 1.338 12 G CA -0.082 44.958 45.100 -0.100 0.000 0.883 12 G HN 0.226 nan 8.290 nan 0.000 0.570 13 L N -0.177 120.959 121.223 -0.146 0.000 2.680 13 L HA 0.601 4.940 4.340 -0.001 0.000 0.260 13 L C -0.022 176.784 176.870 -0.107 0.000 0.975 13 L CA -0.556 54.209 54.840 -0.125 0.000 0.920 13 L CB 1.014 42.998 42.059 -0.125 0.000 1.234 13 L HN 0.746 nan 8.230 nan 0.000 0.429 14 R N 4.858 125.292 120.500 -0.109 0.000 2.460 14 R HA 0.508 4.847 4.340 -0.001 0.000 0.303 14 R C 0.087 176.408 176.300 0.036 0.000 0.968 14 R CA -0.712 55.327 56.100 -0.101 0.000 0.889 14 R CB 1.741 31.846 30.300 -0.326 0.000 1.123 14 R HN 0.625 nan 8.270 nan 0.000 0.455 15 L N 2.084 123.324 121.223 0.029 0.000 2.728 15 L HA 0.201 4.540 4.340 -0.001 0.000 0.235 15 L C 0.207 177.121 176.870 0.074 0.000 1.197 15 L CA 0.059 54.931 54.840 0.052 0.000 0.992 15 L CB -0.423 41.651 42.059 0.026 0.000 1.263 15 L HN 0.397 nan 8.230 nan 0.000 0.484 16 K N 0.437 120.906 120.400 0.115 0.000 2.480 16 K HA 0.493 4.812 4.320 -0.001 0.000 0.258 16 K C -0.640 176.090 176.600 0.217 0.000 0.990 16 K CA -0.602 55.761 56.287 0.126 0.000 0.857 16 K CB 1.537 34.097 32.500 0.100 0.000 1.384 16 K HN -0.105 nan 8.250 nan 0.000 0.446 17 I N 3.991 124.659 120.570 0.164 0.000 2.692 17 I HA 0.118 4.287 4.170 -0.001 0.000 0.284 17 I C -0.248 176.041 176.117 0.287 0.000 1.159 17 I CA 0.158 61.562 61.300 0.174 0.000 1.423 17 I CB 0.061 38.100 38.000 0.066 0.000 1.380 17 I HN 0.666 nan 8.210 nan 0.000 0.580 18 Y N 3.936 124.340 120.300 0.173 0.000 2.715 18 Y HA 0.614 5.163 4.550 -0.001 0.000 0.331 18 Y C -1.247 174.750 175.900 0.161 0.000 1.197 18 Y CA -1.618 56.571 58.100 0.149 0.000 1.079 18 Y CB 0.875 39.387 38.460 0.087 0.000 1.298 18 Y HN 0.242 nan 8.280 nan 0.000 0.477 19 K N 2.060 122.548 120.400 0.146 0.000 2.206 19 K HA 0.232 4.551 4.320 -0.001 0.000 0.264 19 K C -0.982 175.635 176.600 0.028 0.000 0.967 19 K CA -0.805 55.451 56.287 -0.051 0.000 0.844 19 K CB 1.344 33.778 32.500 -0.110 0.000 1.099 19 K HN 0.865 nan 8.250 nan 0.000 0.441 20 D N 0.677 121.034 120.400 -0.072 0.000 2.398 20 D HA -0.074 4.565 4.640 -0.001 0.000 0.264 20 D C 1.179 177.481 176.300 0.003 0.000 1.263 20 D CA -0.137 53.888 54.000 0.041 0.000 1.037 20 D CB 0.010 40.837 40.800 0.044 0.000 1.101 20 D HN 0.557 nan 8.370 nan 0.000 0.551 21 T N -3.088 111.483 114.554 0.030 0.000 2.929 21 T HA -0.132 4.217 4.350 -0.001 0.000 0.271 21 T C 1.001 175.649 174.700 -0.087 0.000 1.085 21 T CA 0.889 62.985 62.100 -0.006 0.000 1.125 21 T CB -0.267 68.621 68.868 0.032 0.000 0.874 21 T HN 0.443 nan 8.240 nan 0.000 0.494 22 E N 0.984 121.077 120.200 -0.178 0.000 2.479 22 E HA 0.261 4.610 4.350 -0.001 0.000 0.193 22 E C 1.536 177.748 176.600 -0.647 0.000 1.049 22 E CA 0.465 56.631 56.400 -0.390 0.000 0.870 22 E CB 0.087 29.507 29.700 -0.466 0.000 0.944 22 E HN 0.727 nan 8.360 nan 0.000 0.492 23 G N 1.375 109.903 108.800 -0.454 0.000 2.136 23 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.242 23 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.242 23 G C -0.346 174.277 174.900 -0.463 0.000 0.989 23 G CA -0.020 44.837 45.100 -0.405 0.000 0.682 23 G HN 0.147 nan 8.290 nan 0.000 0.522 24 Y N -0.624 119.559 120.300 -0.194 0.000 2.352 24 Y HA 0.639 5.188 4.550 -0.001 0.000 0.326 24 Y C 0.689 176.426 175.900 -0.271 0.000 1.166 24 Y CA -2.127 55.830 58.100 -0.238 0.000 1.182 24 Y CB 0.540 38.925 38.460 -0.124 0.000 1.216 24 Y HN 0.151 nan 8.280 nan 0.000 0.474 25 Y N 1.463 121.816 120.300 0.088 0.000 2.632 25 Y HA 0.248 4.797 4.550 -0.002 0.000 0.329 25 Y C 0.639 176.466 175.900 -0.121 0.000 1.174 25 Y CA 0.157 58.233 58.100 -0.040 0.000 1.469 25 Y CB 0.024 38.479 38.460 -0.008 0.000 1.242 25 Y HN 0.527 nan 8.280 nan 0.000 0.540 26 T N 1.609 116.082 114.554 -0.135 0.000 2.841 26 T HA 0.912 5.261 4.350 -0.001 0.000 0.296 26 T C -1.035 173.472 174.700 -0.322 0.000 1.166 26 T CA -0.725 61.194 62.100 -0.301 0.000 1.007 26 T CB 1.985 70.453 68.868 -0.667 0.000 1.253 26 T HN 0.639 nan 8.240 nan 0.000 0.511 27 A N -0.269 122.525 122.820 -0.044 0.000 2.606 27 A HA 0.930 5.250 4.320 -0.001 0.000 0.293 27 A C 0.441 178.233 177.584 0.348 0.000 1.082 27 A CA 0.152 52.317 52.037 0.214 0.000 0.685 27 A CB 0.987 20.084 19.000 0.160 0.000 1.284 27 A HN 1.919 nan 8.150 nan 0.000 0.408 28 G N 0.124 109.125 108.800 0.335 0.000 2.556 28 G HA2 0.257 4.216 3.960 -0.001 0.000 0.283 28 G HA3 0.257 4.216 3.960 -0.001 0.000 0.283 28 G C 0.743 175.767 174.900 0.207 0.000 1.177 28 G CA 0.582 45.809 45.100 0.212 0.000 0.978 28 G HN 2.445 nan 8.290 nan 0.000 0.554 29 A N 0.569 123.457 122.820 0.114 0.000 3.094 29 A HA 0.692 5.012 4.320 -0.001 0.000 0.288 29 A C 1.732 179.481 177.584 0.274 0.000 1.519 29 A CA 1.369 53.399 52.037 -0.012 0.000 1.227 29 A CB -0.949 17.678 19.000 -0.622 0.000 1.175 29 A HN 2.841 nan 8.150 nan 0.000 0.568 30 G N 0.438 109.461 108.800 0.372 0.000 2.160 30 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.251 30 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.251 30 G C 0.092 175.119 174.900 0.211 0.000 1.008 30 G CA 0.626 45.942 45.100 0.360 0.000 0.724 30 G HN 1.209 nan 8.290 nan 0.000 0.514 31 H N -0.160 118.993 119.070 0.137 0.000 3.089 31 H HA 0.485 5.040 4.556 -0.001 0.000 0.262 31 H C 0.818 176.139 175.328 -0.011 0.000 1.160 31 H CA -0.684 55.392 56.048 0.046 0.000 1.482 31 H CB 0.208 30.023 29.762 0.087 0.000 1.511 31 H HN 0.385 nan 8.280 nan 0.000 0.483 32 L N 5.536 126.520 121.223 -0.399 0.000 2.513 32 L HA 0.021 4.360 4.340 -0.001 0.000 0.272 32 L C -0.125 176.605 176.870 -0.234 0.000 1.187 32 L CA 0.557 55.246 54.840 -0.252 0.000 0.895 32 L CB 0.250 42.180 42.059 -0.215 0.000 1.147 32 L HN 0.843 nan 8.230 nan 0.000 0.483 33 L N 3.147 124.332 121.223 -0.063 0.000 2.286 33 L HA 0.268 4.607 4.340 -0.001 0.000 0.203 33 L C 0.825 177.685 176.870 -0.016 0.000 1.068 33 L CA 0.697 55.542 54.840 0.009 0.000 0.811 33 L CB -0.055 42.049 42.059 0.076 0.000 0.989 33 L HN 0.799 nan 8.230 nan 0.000 0.467 34 T N -1.801 112.747 114.554 -0.010 0.000 2.893 34 T HA 0.208 4.557 4.350 -0.001 0.000 0.337 34 T C -0.498 174.138 174.700 -0.106 0.000 1.587 34 T CA -0.627 61.447 62.100 -0.043 0.000 1.066 34 T CB 1.524 70.409 68.868 0.028 0.000 1.414 34 T HN -0.018 nan 8.240 nan 0.000 0.488 35 K N 1.038 121.294 120.400 -0.240 0.000 2.367 35 K HA 0.213 4.532 4.320 -0.001 0.000 0.194 35 K C 0.902 177.456 176.600 -0.077 0.000 1.027 35 K CA -0.057 55.956 56.287 -0.457 0.000 1.075 35 K CB 0.425 32.503 32.500 -0.703 0.000 0.845 35 K HN 0.533 nan 8.250 nan 0.000 0.529 36 S N 1.551 117.256 115.700 0.008 0.000 2.580 36 S HA 0.163 4.632 4.470 -0.001 0.000 0.274 36 S C -1.836 172.869 174.600 0.175 0.000 1.329 36 S CA -1.292 56.954 58.200 0.076 0.000 1.036 36 S CB 0.862 64.096 63.200 0.057 0.000 0.919 36 S HN -0.107 nan 8.310 nan 0.000 0.515 37 P HA 0.093 nan 4.420 nan 0.000 0.242 37 P C 0.151 177.635 177.300 0.306 0.000 1.197 37 P CA 0.267 63.476 63.100 0.181 0.000 0.765 37 P CB -0.120 31.643 31.700 0.105 0.000 0.936 38 S N 0.386 116.233 115.700 0.245 0.000 2.452 38 S HA 0.191 4.660 4.470 -0.001 0.000 0.284 38 S C 1.030 175.633 174.600 0.006 0.000 1.171 38 S CA -0.706 57.582 58.200 0.147 0.000 1.064 38 S CB 0.127 63.364 63.200 0.061 0.000 0.967 38 S HN -0.139 nan 8.310 nan 0.000 0.484 39 L N 5.969 127.108 121.223 -0.141 0.000 2.191 39 L HA 0.014 4.353 4.340 -0.001 0.000 0.212 39 L C 1.739 178.432 176.870 -0.296 0.000 1.103 39 L CA 1.827 56.368 54.840 -0.497 0.000 0.769 39 L CB -0.841 41.037 42.059 -0.301 0.000 0.908 39 L HN 0.648 nan 8.230 nan 0.000 0.438 40 N N -0.007 118.608 118.700 -0.141 0.000 2.135 40 N HA -0.061 4.679 4.740 -0.001 0.000 0.186 40 N C 1.871 177.332 175.510 -0.082 0.000 1.027 40 N CA 1.568 54.564 53.050 -0.091 0.000 0.849 40 N CB -0.497 37.963 38.487 -0.045 0.000 1.002 40 N HN 0.459 nan 8.380 nan 0.000 0.425 41 A N 0.668 123.452 122.820 -0.061 0.000 1.940 41 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 41 A C 2.275 179.826 177.584 -0.056 0.000 1.176 41 A CA 1.980 53.995 52.037 -0.036 0.000 0.631 41 A CB -0.859 18.140 19.000 -0.001 0.000 0.814 41 A HN 0.329 nan 8.150 nan 0.000 0.446 42 A N -0.093 122.650 122.820 -0.129 0.000 1.873 42 A HA -0.141 4.178 4.320 -0.001 0.000 0.215 42 A C 2.115 179.633 177.584 -0.110 0.000 1.186 42 A CA 1.647 53.595 52.037 -0.148 0.000 0.616 42 A CB -0.403 18.347 19.000 -0.416 0.000 0.823 42 A HN 0.501 nan 8.150 nan 0.000 0.442 43 K N -0.173 120.146 120.400 -0.134 0.000 2.097 43 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 43 K C 2.410 178.984 176.600 -0.044 0.000 1.049 43 K CA 1.363 57.602 56.287 -0.081 0.000 0.933 43 K CB -0.299 32.152 32.500 -0.081 0.000 0.717 43 K HN 0.491 nan 8.250 nan 0.000 0.442 44 S N 1.270 116.945 115.700 -0.042 0.000 2.356 44 S HA -0.154 4.315 4.470 -0.001 0.000 0.223 44 S C 1.852 176.446 174.600 -0.010 0.000 1.032 44 S CA 1.189 59.375 58.200 -0.023 0.000 1.005 44 S CB -0.025 63.163 63.200 -0.021 0.000 0.867 44 S HN 0.191 nan 8.310 nan 0.000 0.449 45 E N 0.816 121.013 120.200 -0.005 0.000 2.106 45 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 45 E C 2.086 178.702 176.600 0.026 0.000 0.984 45 E CA 0.831 57.240 56.400 0.016 0.000 0.806 45 E CB -0.637 29.079 29.700 0.027 0.000 0.750 45 E HN 0.496 nan 8.360 nan 0.000 0.458 46 L N 1.854 123.087 121.223 0.016 0.000 2.046 46 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 46 L C 1.510 178.380 176.870 0.001 0.000 1.077 46 L CA 1.896 56.747 54.840 0.018 0.000 0.747 46 L CB -0.459 41.606 42.059 0.011 0.000 0.896 46 L HN -0.098 nan 8.230 nan 0.000 0.432 47 D N -0.372 120.026 120.400 -0.003 0.000 2.117 47 D HA -0.219 4.420 4.640 -0.001 0.000 0.198 47 D C 2.121 178.419 176.300 -0.004 0.000 0.982 47 D CA 1.426 55.423 54.000 -0.006 0.000 0.828 47 D CB -0.081 40.715 40.800 -0.008 0.000 0.967 47 D HN 0.422 nan 8.370 nan 0.000 0.464 48 K N 0.748 121.148 120.400 -0.000 0.000 2.097 48 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 48 K C 1.936 178.537 176.600 0.002 0.000 1.049 48 K CA 1.340 57.629 56.287 0.002 0.000 0.933 48 K CB -0.024 32.480 32.500 0.007 0.000 0.717 48 K HN 0.021 nan 8.250 nan 0.000 0.442 49 A N 1.013 123.833 122.820 0.001 0.000 1.930 49 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 49 A C 1.973 179.534 177.584 -0.038 0.000 1.175 49 A CA 1.086 53.111 52.037 -0.021 0.000 0.627 49 A CB -0.285 18.684 19.000 -0.052 0.000 0.815 49 A HN 0.312 nan 8.150 nan 0.000 0.443 50 I N -1.555 118.997 120.570 -0.029 0.000 2.703 50 I HA 0.105 4.274 4.170 -0.001 0.000 0.259 50 I C 1.747 177.857 176.117 -0.012 0.000 1.151 50 I CA 1.488 62.773 61.300 -0.024 0.000 1.470 50 I CB -1.435 36.555 38.000 -0.017 0.000 1.112 50 I HN 0.524 nan 8.210 nan 0.000 0.437 51 G N 2.776 111.570 108.800 -0.009 0.000 2.164 51 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.212 51 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.212 51 G C 0.303 175.201 174.900 -0.004 0.000 1.031 51 G CA 0.322 45.419 45.100 -0.005 0.000 0.730 51 G HN 0.626 nan 8.290 nan 0.000 0.501 52 R N -1.958 118.539 120.500 -0.005 0.000 2.741 52 R HA 0.428 4.767 4.340 -0.001 0.000 0.276 52 R C -1.250 175.048 176.300 -0.004 0.000 1.028 52 R CA -0.842 55.256 56.100 -0.004 0.000 0.865 52 R CB 0.052 30.351 30.300 -0.003 0.000 1.268 52 R HN 0.038 nan 8.270 nan 0.000 0.475 53 N N 0.622 119.319 118.700 -0.004 0.000 2.402 53 N HA 0.045 4.784 4.740 -0.001 0.000 0.259 53 N C 0.703 176.211 175.510 -0.004 0.000 1.167 53 N CA 0.366 53.413 53.050 -0.005 0.000 0.949 53 N CB 1.230 39.714 38.487 -0.005 0.000 1.212 53 N HN 0.649 nan 8.380 nan 0.000 0.493 54 T N 0.160 114.711 114.554 -0.004 0.000 3.044 54 T HA 0.022 4.371 4.350 -0.001 0.000 0.255 54 T C 0.918 175.617 174.700 -0.001 0.000 1.073 54 T CA 0.171 62.271 62.100 -0.001 0.000 1.125 54 T CB -0.116 68.753 68.868 0.001 0.000 0.908 54 T HN 0.562 nan 8.240 nan 0.000 0.480 55 N N 0.844 119.539 118.700 -0.007 0.000 2.776 55 N HA -0.144 4.595 4.740 -0.001 0.000 0.249 55 N C 0.922 176.428 175.510 -0.006 0.000 1.111 55 N CA 1.460 54.505 53.050 -0.008 0.000 0.711 55 N CB -1.613 36.872 38.487 -0.004 0.000 1.065 55 N HN 1.170 nan 8.380 nan 0.000 0.556 56 G N -2.670 106.126 108.800 -0.007 0.000 2.162 56 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.260 56 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.260 56 G C -0.070 174.845 174.900 0.024 0.000 0.976 56 G CA 0.491 45.591 45.100 0.001 0.000 0.655 56 G HN 0.985 nan 8.290 nan 0.000 0.533 57 V N 1.680 121.607 119.914 0.021 0.000 2.656 57 V HA 0.784 4.903 4.120 -0.001 0.000 0.307 57 V C 0.431 176.539 176.094 0.024 0.000 1.051 57 V CA -0.426 61.890 62.300 0.028 0.000 0.893 57 V CB 1.877 33.713 31.823 0.021 0.000 0.999 57 V HN 0.700 nan 8.190 nan 0.000 0.426 58 I N 0.986 121.575 120.570 0.031 0.000 3.108 58 I HA 0.891 5.060 4.170 -0.001 0.000 0.312 58 I C 0.239 176.370 176.117 0.023 0.000 1.095 58 I CA -0.626 60.689 61.300 0.025 0.000 1.000 58 I CB 2.511 40.529 38.000 0.029 0.000 1.229 58 I HN 0.647 nan 8.210 nan 0.000 0.454 59 T N -0.912 113.652 114.554 0.018 0.000 2.862 59 T HA 0.324 4.673 4.350 -0.001 0.000 0.276 59 T C 0.762 175.475 174.700 0.020 0.000 0.974 59 T CA -0.413 61.696 62.100 0.016 0.000 0.966 59 T CB 1.770 70.644 68.868 0.011 0.000 1.072 59 T HN 0.902 nan 8.240 nan 0.000 0.538 60 K N 0.074 120.485 120.400 0.017 0.000 2.057 60 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 60 K C 1.559 178.176 176.600 0.029 0.000 1.049 60 K CA 1.780 58.080 56.287 0.021 0.000 0.931 60 K CB -0.347 32.161 32.500 0.013 0.000 0.714 60 K HN 0.606 nan 8.250 nan 0.000 0.440 61 D N 0.767 121.181 120.400 0.022 0.000 2.117 61 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 61 D C 1.707 178.026 176.300 0.032 0.000 0.987 61 D CA 1.230 55.244 54.000 0.024 0.000 0.829 61 D CB -0.114 40.694 40.800 0.012 0.000 0.961 61 D HN 0.409 nan 8.370 nan 0.000 0.460 62 E N 0.641 120.857 120.200 0.026 0.000 2.077 62 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 62 E C 2.149 178.772 176.600 0.038 0.000 0.989 62 E CA 1.013 57.427 56.400 0.023 0.000 0.800 62 E CB -0.043 29.666 29.700 0.014 0.000 0.746 62 E HN 0.198 nan 8.360 nan 0.000 0.452 63 A N 1.138 123.989 122.820 0.051 0.000 1.902 63 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 63 A C 1.923 179.590 177.584 0.139 0.000 1.181 63 A CA 1.632 53.716 52.037 0.077 0.000 0.623 63 A CB -0.431 18.606 19.000 0.061 0.000 0.818 63 A HN 0.173 nan 8.150 nan 0.000 0.443 64 E N -0.755 119.527 120.200 0.136 0.000 2.150 64 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 64 E C 2.073 178.790 176.600 0.195 0.000 0.985 64 E CA 1.277 57.802 56.400 0.208 0.000 0.814 64 E CB -0.063 29.716 29.700 0.131 0.000 0.752 64 E HN 0.653 nan 8.360 nan 0.000 0.466 65 K N 0.724 121.192 120.400 0.113 0.000 2.057 65 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 65 K C 2.044 178.711 176.600 0.112 0.000 1.050 65 K CA 0.785 57.122 56.287 0.084 0.000 0.935 65 K CB 0.021 32.545 32.500 0.040 0.000 0.715 65 K HN 0.077 nan 8.250 nan 0.000 0.439 66 L N 0.253 121.537 121.223 0.102 0.000 2.083 66 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 66 L C 2.400 179.438 176.870 0.280 0.000 1.083 66 L CA 0.948 55.831 54.840 0.072 0.000 0.752 66 L CB -0.487 41.526 42.059 -0.076 0.000 0.899 66 L HN 0.243 nan 8.230 nan 0.000 0.433 67 F N 1.539 121.593 119.950 0.173 0.000 2.102 67 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 67 F C 2.476 178.476 175.800 0.334 0.000 1.105 67 F CA 1.478 59.653 58.000 0.291 0.000 1.239 67 F CB -0.637 38.514 39.000 0.252 0.000 0.991 67 F HN 0.127 nan 8.300 nan 0.000 0.474 68 N N 0.544 119.390 118.700 0.244 0.000 2.069 68 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 68 N C 1.876 177.481 175.510 0.160 0.000 1.031 68 N CA 1.673 54.825 53.050 0.170 0.000 0.852 68 N CB -0.608 37.924 38.487 0.076 0.000 1.018 68 N HN 0.521 nan 8.380 nan 0.000 0.423 69 Q N 0.343 120.233 119.800 0.150 0.000 2.084 69 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 69 Q C 1.105 177.193 176.000 0.146 0.000 0.978 69 Q CA 1.113 56.989 55.803 0.121 0.000 0.844 69 Q CB -0.011 28.786 28.738 0.099 0.000 0.898 69 Q HN 0.334 nan 8.270 nan 0.000 0.426 70 D N -0.242 120.298 120.400 0.233 0.000 2.178 70 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 70 D C 1.904 178.368 176.300 0.273 0.000 0.974 70 D CA 0.766 54.913 54.000 0.246 0.000 0.841 70 D CB 0.019 41.022 40.800 0.337 0.000 0.953 70 D HN 0.052 nan 8.370 nan 0.000 0.478 71 V N 0.942 120.993 119.914 0.228 0.000 2.379 71 V HA -0.204 3.916 4.120 -0.001 0.000 0.245 71 V C 2.107 178.212 176.094 0.018 0.000 1.044 71 V CA 1.667 63.989 62.300 0.037 0.000 1.036 71 V CB -0.377 31.182 31.823 -0.440 0.000 0.664 71 V HN 0.081 nan 8.190 nan 0.000 0.453 72 D N 0.481 120.912 120.400 0.051 0.000 2.117 72 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 72 D C 2.097 178.410 176.300 0.022 0.000 0.987 72 D CA 1.558 55.582 54.000 0.039 0.000 0.829 72 D CB -0.106 40.729 40.800 0.058 0.000 0.961 72 D HN 0.363 nan 8.370 nan 0.000 0.460 73 A N 0.308 123.150 122.820 0.037 0.000 1.930 73 A HA 0.106 4.425 4.320 -0.001 0.000 0.217 73 A C 2.350 179.929 177.584 -0.008 0.000 1.175 73 A CA 1.940 53.984 52.037 0.012 0.000 0.627 73 A CB -0.916 18.093 19.000 0.014 0.000 0.815 73 A HN 0.310 nan 8.150 nan 0.000 0.443 74 A N -0.418 122.411 122.820 0.016 0.000 1.877 74 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 74 A C 2.227 179.781 177.584 -0.050 0.000 1.186 74 A CA 1.799 53.841 52.037 0.008 0.000 0.620 74 A CB -0.986 18.078 19.000 0.106 0.000 0.822 74 A HN 0.375 nan 8.150 nan 0.000 0.443 75 V N -0.174 119.702 119.914 -0.063 0.000 2.287 75 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 75 V C 2.652 178.646 176.094 -0.167 0.000 1.053 75 V CA 2.425 64.637 62.300 -0.147 0.000 1.027 75 V CB -0.789 30.974 31.823 -0.100 0.000 0.646 75 V HN 0.531 nan 8.190 nan 0.000 0.447 76 R N -0.059 120.386 120.500 -0.092 0.000 2.115 76 R HA -0.067 4.272 4.340 -0.001 0.000 0.230 76 R C 2.404 178.655 176.300 -0.083 0.000 1.111 76 R CA 1.231 57.284 56.100 -0.079 0.000 0.976 76 R CB -0.711 29.564 30.300 -0.041 0.000 0.870 76 R HN 0.611 nan 8.270 nan 0.000 0.445 77 G N 0.780 109.535 108.800 -0.076 0.000 2.402 77 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 77 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 77 G C 1.395 176.242 174.900 -0.089 0.000 1.162 77 G CA 0.530 45.590 45.100 -0.067 0.000 0.777 77 G HN 0.169 nan 8.290 nan 0.000 0.539 78 I N 0.548 121.036 120.570 -0.137 0.000 2.163 78 I HA -0.168 4.001 4.170 -0.001 0.000 0.243 78 I C 2.597 178.610 176.117 -0.174 0.000 1.085 78 I CA 0.890 62.083 61.300 -0.178 0.000 1.347 78 I CB -0.145 37.647 38.000 -0.346 0.000 1.044 78 I HN 0.125 nan 8.210 nan 0.000 0.408 79 L N -0.179 120.922 121.223 -0.203 0.000 2.275 79 L HA -0.120 4.219 4.340 -0.001 0.000 0.215 79 L C 2.415 179.245 176.870 -0.067 0.000 1.119 79 L CA 0.982 55.741 54.840 -0.135 0.000 0.790 79 L CB -0.527 41.457 42.059 -0.125 0.000 0.919 79 L HN 0.178 nan 8.230 nan 0.000 0.443 80 R N -0.491 119.971 120.500 -0.062 0.000 2.254 80 R HA 0.055 4.395 4.340 -0.001 0.000 0.195 80 R C 0.742 177.025 176.300 -0.028 0.000 0.957 80 R CA -0.095 55.983 56.100 -0.036 0.000 1.024 80 R CB -0.056 30.225 30.300 -0.033 0.000 0.952 80 R HN 0.253 nan 8.270 nan 0.000 0.484 81 N N 0.974 119.654 118.700 -0.033 0.000 2.444 81 N HA 0.064 4.803 4.740 -0.001 0.000 0.271 81 N C 0.498 176.004 175.510 -0.007 0.000 1.069 81 N CA 0.120 53.158 53.050 -0.019 0.000 0.965 81 N CB 1.692 40.166 38.487 -0.021 0.000 1.092 81 N HN 0.027 nan 8.380 nan 0.000 0.476 82 A N 4.471 127.291 122.820 -0.001 0.000 1.972 82 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 82 A C 1.826 179.417 177.584 0.012 0.000 1.169 82 A CA 1.440 53.480 52.037 0.005 0.000 0.635 82 A CB -0.007 18.995 19.000 0.004 0.000 0.810 82 A HN 0.719 nan 8.150 nan 0.000 0.446 83 K N -0.583 119.824 120.400 0.012 0.000 2.262 83 K HA 0.285 4.604 4.320 -0.001 0.000 0.200 83 K C 1.575 178.192 176.600 0.027 0.000 1.049 83 K CA 0.490 56.788 56.287 0.018 0.000 0.979 83 K CB -0.099 32.412 32.500 0.019 0.000 0.773 83 K HN 0.454 nan 8.250 nan 0.000 0.474 84 L N 0.294 121.531 121.223 0.023 0.000 2.202 84 L HA 0.052 4.391 4.340 -0.001 0.000 0.205 84 L C 2.325 179.237 176.870 0.070 0.000 1.083 84 L CA 0.696 55.559 54.840 0.038 0.000 0.790 84 L CB -0.246 41.820 42.059 0.013 0.000 0.942 84 L HN 0.082 nan 8.230 nan 0.000 0.452 85 K N 0.667 121.094 120.400 0.044 0.000 2.044 85 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 85 K C -0.555 176.118 176.600 0.121 0.000 1.049 85 K CA 1.788 58.117 56.287 0.070 0.000 0.927 85 K CB -0.740 31.779 32.500 0.033 0.000 0.713 85 K HN 0.178 nan 8.250 nan 0.000 0.443 86 P HA -0.115 nan 4.420 nan 0.000 0.217 86 P C 1.430 178.783 177.300 0.088 0.000 1.150 86 P CA 0.995 64.139 63.100 0.074 0.000 0.832 86 P CB 0.000 31.726 31.700 0.043 0.000 0.787 87 V N -0.963 119.010 119.914 0.099 0.000 2.270 87 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 87 V C 2.489 178.667 176.094 0.140 0.000 1.043 87 V CA 1.718 64.079 62.300 0.101 0.000 1.014 87 V CB -1.612 30.264 31.823 0.087 0.000 0.645 87 V HN -0.026 nan 8.190 nan 0.000 0.447 88 Y N 1.617 121.948 120.300 0.053 0.000 2.114 88 Y HA -0.308 4.241 4.550 -0.003 0.000 0.282 88 Y C 2.421 178.353 175.900 0.053 0.000 1.165 88 Y CA 2.248 60.383 58.100 0.059 0.000 1.148 88 Y CB -0.399 38.085 38.460 0.040 0.000 0.972 88 Y HN 0.312 nan 8.280 nan 0.000 0.504 89 D N -0.825 119.683 120.400 0.181 0.000 2.178 89 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 89 D C 2.393 178.703 176.300 0.017 0.000 0.980 89 D CA 1.636 55.688 54.000 0.086 0.000 0.842 89 D CB -0.502 40.362 40.800 0.108 0.000 0.948 89 D HN 0.504 nan 8.370 nan 0.000 0.472 90 S N -0.508 115.213 115.700 0.035 0.000 2.481 90 S HA -0.013 4.456 4.470 -0.001 0.000 0.231 90 S C 1.051 175.677 174.600 0.043 0.000 0.996 90 S CA 0.012 58.233 58.200 0.035 0.000 0.942 90 S CB -0.212 63.013 63.200 0.043 0.000 0.768 90 S HN 0.098 nan 8.310 nan 0.000 0.520 91 L N 2.770 123.995 121.223 0.002 0.000 2.399 91 L HA 0.395 4.734 4.340 -0.001 0.000 0.265 91 L C 0.618 177.448 176.870 -0.067 0.000 1.089 91 L CA -0.989 53.861 54.840 0.016 0.000 0.802 91 L CB 0.493 42.552 42.059 -0.000 0.000 1.180 91 L HN 0.340 nan 8.230 nan 0.000 0.454 92 D N 0.860 121.228 120.400 -0.052 0.000 2.398 92 D HA 0.097 4.736 4.640 -0.001 0.000 0.247 92 D C 0.762 176.972 176.300 -0.151 0.000 1.227 92 D CA -0.121 53.823 54.000 -0.092 0.000 0.980 92 D CB 1.367 42.110 40.800 -0.096 0.000 1.106 92 D HN 0.567 nan 8.370 nan 0.000 0.493 93 A N 0.596 123.341 122.820 -0.124 0.000 1.902 93 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 93 A C 2.396 179.884 177.584 -0.161 0.000 1.181 93 A CA 1.604 53.575 52.037 -0.110 0.000 0.623 93 A CB -0.938 18.045 19.000 -0.028 0.000 0.818 93 A HN 0.441 nan 8.150 nan 0.000 0.443 94 V N -0.013 119.737 119.914 -0.275 0.000 2.295 94 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 94 V C 2.593 178.360 176.094 -0.546 0.000 1.049 94 V CA 2.222 64.177 62.300 -0.575 0.000 1.024 94 V CB -0.842 30.511 31.823 -0.783 0.000 0.648 94 V HN 0.525 nan 8.190 nan 0.000 0.447 95 R N -0.340 119.920 120.500 -0.399 0.000 2.115 95 R HA -0.071 4.268 4.340 -0.001 0.000 0.230 95 R C 2.518 178.693 176.300 -0.207 0.000 1.111 95 R CA 1.027 56.939 56.100 -0.314 0.000 0.976 95 R CB -0.306 29.906 30.300 -0.146 0.000 0.870 95 R HN 0.468 nan 8.270 nan 0.000 0.445 96 R N 0.410 120.787 120.500 -0.204 0.000 2.096 96 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 96 R C 2.310 178.581 176.300 -0.048 0.000 1.127 96 R CA 1.426 57.411 56.100 -0.190 0.000 0.968 96 R CB -0.308 29.740 30.300 -0.420 0.000 0.861 96 R HN 0.197 nan 8.270 nan 0.000 0.440 97 A N 1.008 123.760 122.820 -0.114 0.000 1.933 97 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 97 A C 2.327 179.819 177.584 -0.153 0.000 1.175 97 A CA 1.646 53.645 52.037 -0.064 0.000 0.628 97 A CB -0.587 18.443 19.000 0.051 0.000 0.814 97 A HN 0.407 nan 8.150 nan 0.000 0.444 98 A N -0.643 121.959 122.820 -0.363 0.000 1.933 98 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 98 A C 2.113 179.501 177.584 -0.327 0.000 1.175 98 A CA 1.680 53.376 52.037 -0.568 0.000 0.628 98 A CB -0.512 17.628 19.000 -1.434 0.000 0.814 98 A HN 0.638 nan 8.150 nan 0.000 0.444 99 L N -0.135 121.046 121.223 -0.071 0.000 2.109 99 L HA -0.022 4.317 4.340 -0.001 0.000 0.207 99 L C 2.176 179.117 176.870 0.118 0.000 1.086 99 L CA 1.486 56.460 54.840 0.223 0.000 0.760 99 L CB -0.343 41.929 42.059 0.355 0.000 0.910 99 L HN 0.426 nan 8.230 nan 0.000 0.437 100 I N -0.243 120.387 120.570 0.100 0.000 2.226 100 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 100 I C 2.356 178.514 176.117 0.069 0.000 1.100 100 I CA 1.370 62.715 61.300 0.074 0.000 1.374 100 I CB -0.648 37.379 38.000 0.045 0.000 1.057 100 I HN 0.440 nan 8.210 nan 0.000 0.413 101 N N 1.386 120.102 118.700 0.026 0.000 2.069 101 N HA -0.195 4.544 4.740 -0.001 0.000 0.191 101 N C 1.958 177.542 175.510 0.123 0.000 1.031 101 N CA 1.762 54.849 53.050 0.061 0.000 0.852 101 N CB -0.090 38.422 38.487 0.040 0.000 1.018 101 N HN 0.294 nan 8.380 nan 0.000 0.423 102 M N -0.099 119.525 119.600 0.040 0.000 2.117 102 M HA -0.125 4.355 4.480 -0.001 0.000 0.262 102 M C 2.220 178.482 176.300 -0.064 0.000 1.065 102 M CA 1.028 56.270 55.300 -0.097 0.000 1.114 102 M CB -0.146 32.270 32.600 -0.306 0.000 1.361 102 M HN -0.060 nan 8.290 nan 0.000 0.408 103 V N -0.180 119.731 119.914 -0.004 0.000 2.407 103 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 103 V C 2.096 178.228 176.094 0.064 0.000 1.055 103 V CA 1.808 64.111 62.300 0.004 0.000 1.049 103 V CB -0.743 31.083 31.823 0.005 0.000 0.662 103 V HN 0.375 nan 8.190 nan 0.000 0.455 104 F N 0.521 120.463 119.950 -0.014 0.000 2.171 104 F HA -0.228 4.298 4.527 -0.002 0.000 0.300 104 F C 2.556 178.379 175.800 0.039 0.000 1.090 104 F CA 2.328 60.342 58.000 0.022 0.000 1.293 104 F CB -0.097 38.934 39.000 0.051 0.000 1.013 104 F HN 0.135 nan 8.300 nan 0.000 0.486 105 Q N 0.031 119.991 119.800 0.268 0.000 2.096 105 Q HA -0.137 4.202 4.340 -0.001 0.000 0.197 105 Q C 1.807 177.853 176.000 0.077 0.000 0.964 105 Q CA 1.800 57.724 55.803 0.201 0.000 0.838 105 Q CB -0.010 28.886 28.738 0.262 0.000 0.906 105 Q HN 0.602 nan 8.270 nan 0.000 0.444 106 M N -2.423 117.183 119.600 0.010 0.000 2.306 106 M HA 0.435 4.914 4.480 -0.001 0.000 0.292 106 M C 0.432 176.717 176.300 -0.026 0.000 1.018 106 M CA 0.323 55.618 55.300 -0.008 0.000 1.007 106 M CB 1.443 34.022 32.600 -0.035 0.000 1.510 106 M HN 0.081 nan 8.290 nan 0.000 0.537 107 G N 2.535 111.308 108.800 -0.046 0.000 2.716 107 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.686 107 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.686 107 G C 0.049 174.926 174.900 -0.039 0.000 1.337 107 G CA 0.101 45.171 45.100 -0.050 0.000 0.829 107 G HN 0.671 nan 8.290 nan 0.000 0.599 108 E N -0.219 119.959 120.200 -0.038 0.000 2.085 108 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 108 E C 2.268 178.861 176.600 -0.013 0.000 0.994 108 E CA 2.246 58.629 56.400 -0.030 0.000 0.801 108 E CB -0.314 29.366 29.700 -0.033 0.000 0.743 108 E HN 0.606 nan 8.360 nan 0.000 0.453 109 T N 0.101 114.651 114.554 -0.007 0.000 2.746 109 T HA -0.078 4.271 4.350 -0.001 0.000 0.267 109 T C 1.728 176.450 174.700 0.037 0.000 1.039 109 T CA 1.211 63.316 62.100 0.009 0.000 1.142 109 T CB -0.625 68.244 68.868 0.002 0.000 0.866 109 T HN 0.461 nan 8.240 nan 0.000 0.444 110 G N 1.230 110.053 108.800 0.039 0.000 2.459 110 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 110 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 110 G C 1.697 176.695 174.900 0.162 0.000 1.183 110 G CA 1.023 46.179 45.100 0.094 0.000 0.776 110 G HN 0.443 nan 8.290 nan 0.000 0.552 111 V N 1.653 121.583 119.914 0.026 0.000 2.358 111 V HA -0.092 4.027 4.120 -0.001 0.000 0.246 111 V C 3.306 179.449 176.094 0.081 0.000 1.047 111 V CA 1.809 64.076 62.300 -0.055 0.000 1.035 111 V CB -0.923 30.797 31.823 -0.173 0.000 0.658 111 V HN 0.467 nan 8.190 nan 0.000 0.452 112 A N 0.749 123.606 122.820 0.062 0.000 2.076 112 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 112 A C 2.293 179.936 177.584 0.098 0.000 1.160 112 A CA 1.692 53.766 52.037 0.061 0.000 0.653 112 A CB -0.953 18.066 19.000 0.033 0.000 0.801 112 A HN 0.562 nan 8.150 nan 0.000 0.455 113 G N -1.762 107.128 108.800 0.149 0.000 2.534 113 G HA2 0.061 4.020 3.960 -0.001 0.000 0.217 113 G HA3 0.061 4.020 3.960 -0.001 0.000 0.217 113 G C 0.397 175.374 174.900 0.130 0.000 1.128 113 G CA 0.074 45.245 45.100 0.119 0.000 0.784 113 G HN 0.381 nan 8.290 nan 0.000 0.542 114 F N 2.205 122.134 119.950 -0.034 0.000 2.733 114 F HA 0.259 4.784 4.527 -0.003 0.000 0.344 114 F C 1.977 177.757 175.800 -0.033 0.000 1.179 114 F CA -0.602 57.379 58.000 -0.032 0.000 1.316 114 F CB -0.608 38.361 39.000 -0.052 0.000 1.577 114 F HN -0.094 nan 8.300 nan 0.000 0.591 115 T N 0.006 114.613 114.554 0.089 0.000 2.592 115 T HA -0.286 4.063 4.350 -0.001 0.000 0.267 115 T C 2.072 176.790 174.700 0.031 0.000 1.060 115 T CA 2.065 64.192 62.100 0.045 0.000 1.167 115 T CB -0.093 68.782 68.868 0.011 0.000 0.863 115 T HN 0.391 nan 8.240 nan 0.000 0.431 116 N N 0.906 119.618 118.700 0.020 0.000 2.120 116 N HA -0.043 4.696 4.740 -0.001 0.000 0.188 116 N C 2.206 177.725 175.510 0.015 0.000 1.024 116 N CA 1.197 54.251 53.050 0.007 0.000 0.852 116 N CB -0.540 37.943 38.487 -0.006 0.000 1.003 116 N HN 0.315 nan 8.380 nan 0.000 0.424 117 S N 1.561 117.295 115.700 0.057 0.000 2.368 117 S HA 0.023 4.492 4.470 -0.001 0.000 0.225 117 S C 2.216 176.798 174.600 -0.029 0.000 1.030 117 S CA 0.586 58.808 58.200 0.035 0.000 0.999 117 S CB -0.292 62.974 63.200 0.110 0.000 0.844 117 S HN 0.235 nan 8.310 nan 0.000 0.459 118 L N 1.145 122.367 121.223 -0.003 0.000 2.042 118 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 118 L C 2.773 179.622 176.870 -0.034 0.000 1.076 118 L CA 1.463 56.286 54.840 -0.027 0.000 0.749 118 L CB -0.491 41.574 42.059 0.010 0.000 0.893 118 L HN 0.272 nan 8.230 nan 0.000 0.432 119 R N 0.233 120.718 120.500 -0.026 0.000 2.096 119 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 119 R C 2.285 178.542 176.300 -0.071 0.000 1.127 119 R CA 1.495 57.572 56.100 -0.039 0.000 0.968 119 R CB -0.128 30.154 30.300 -0.029 0.000 0.861 119 R HN 0.294 nan 8.270 nan 0.000 0.440 120 M N 0.253 119.808 119.600 -0.076 0.000 2.175 120 M HA -0.119 4.360 4.480 -0.001 0.000 0.264 120 M C 2.162 178.361 176.300 -0.168 0.000 1.063 120 M CA 1.393 56.625 55.300 -0.113 0.000 1.119 120 M CB -0.050 32.501 32.600 -0.082 0.000 1.377 120 M HN 0.175 nan 8.290 nan 0.000 0.415 121 L N -0.375 120.774 121.223 -0.123 0.000 2.093 121 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 121 L C 2.608 179.401 176.870 -0.128 0.000 1.085 121 L CA 1.352 56.138 54.840 -0.091 0.000 0.755 121 L CB -0.605 41.412 42.059 -0.070 0.000 0.904 121 L HN 0.395 nan 8.230 nan 0.000 0.435 122 Q N 0.018 119.764 119.800 -0.089 0.000 2.170 122 Q HA -0.238 4.101 4.340 -0.001 0.000 0.203 122 Q C 1.923 177.841 176.000 -0.137 0.000 0.976 122 Q CA 1.379 57.141 55.803 -0.068 0.000 0.858 122 Q CB 0.110 28.825 28.738 -0.039 0.000 0.907 122 Q HN 0.532 nan 8.270 nan 0.000 0.433 123 Q N -0.173 119.510 119.800 -0.195 0.000 2.403 123 Q HA 0.027 4.366 4.340 -0.001 0.000 0.203 123 Q C -0.455 175.310 176.000 -0.392 0.000 0.932 123 Q CA 0.225 55.892 55.803 -0.226 0.000 0.945 123 Q CB 0.460 29.091 28.738 -0.178 0.000 1.045 123 Q HN 0.220 nan 8.270 nan 0.000 0.511 124 K N 0.164 120.157 120.400 -0.679 0.000 3.129 124 K HA -0.200 4.120 4.320 -0.001 0.000 0.273 124 K C -0.682 175.126 176.600 -1.320 0.000 1.123 124 K CA 0.551 55.995 56.287 -1.404 0.000 0.800 124 K CB -1.390 30.589 32.500 -0.869 0.000 1.238 124 K HN 0.253 nan 8.250 nan 0.000 0.492 125 R N 0.479 120.500 120.500 -0.798 0.000 3.171 125 R HA 0.100 4.439 4.340 -0.001 0.000 0.241 125 R C 0.726 176.860 176.300 -0.276 0.000 1.421 125 R CA -0.331 55.502 56.100 -0.445 0.000 1.444 125 R CB -0.159 29.996 30.300 -0.241 0.000 1.247 125 R HN 0.271 nan 8.270 nan 0.000 0.636 126 W N 0.954 122.250 121.300 -0.006 0.000 2.333 126 W HA -0.191 4.469 4.660 0.000 0.000 0.316 126 W C 1.256 177.781 176.519 0.010 0.000 1.215 126 W CA 0.492 57.840 57.345 0.006 0.000 1.278 126 W CB -0.109 29.364 29.460 0.023 0.000 1.154 126 W HN 0.373 nan 8.180 nan 0.000 0.486 127 D N 0.228 120.758 120.400 0.216 0.000 2.144 127 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 127 D C 1.773 178.119 176.300 0.078 0.000 0.984 127 D CA 1.529 55.606 54.000 0.128 0.000 0.834 127 D CB -0.505 40.350 40.800 0.090 0.000 0.955 127 D HN 0.314 nan 8.370 nan 0.000 0.465 128 E N 0.564 120.789 120.200 0.042 0.000 2.072 128 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 128 E C 2.104 178.718 176.600 0.022 0.000 0.985 128 E CA 1.056 57.463 56.400 0.013 0.000 0.801 128 E CB -0.090 29.596 29.700 -0.023 0.000 0.750 128 E HN 0.216 nan 8.360 nan 0.000 0.452 129 A N 1.487 124.327 122.820 0.034 0.000 1.933 129 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 129 A C 2.391 180.016 177.584 0.067 0.000 1.175 129 A CA 1.603 53.659 52.037 0.031 0.000 0.628 129 A CB -0.655 18.360 19.000 0.025 0.000 0.814 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 A N -0.612 122.270 122.820 0.103 0.000 1.902 130 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 130 A C 2.236 179.852 177.584 0.054 0.000 1.181 130 A CA 1.777 53.883 52.037 0.115 0.000 0.623 130 A CB -0.893 18.186 19.000 0.131 0.000 0.818 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 V N 1.042 120.972 119.914 0.028 0.000 2.358 131 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 131 V C 2.506 178.592 176.094 -0.012 0.000 1.047 131 V CA 2.118 64.408 62.300 -0.015 0.000 1.035 131 V CB -0.887 30.931 31.823 -0.009 0.000 0.658 131 V HN 0.740 nan 8.190 nan 0.000 0.452 132 N N 0.193 118.906 118.700 0.022 0.000 2.120 132 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 132 N C 1.897 177.468 175.510 0.103 0.000 1.024 132 N CA 1.451 54.525 53.050 0.039 0.000 0.852 132 N CB -0.087 38.424 38.487 0.039 0.000 1.003 132 N HN 0.421 nan 8.380 nan 0.000 0.424 133 L N 0.779 122.100 121.223 0.164 0.000 2.131 133 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 133 L C 2.456 179.517 176.870 0.317 0.000 1.092 133 L CA 1.094 56.147 54.840 0.354 0.000 0.759 133 L CB -0.341 41.962 42.059 0.406 0.000 0.903 133 L HN 0.184 nan 8.230 nan 0.000 0.435 134 A N -0.485 122.341 122.820 0.010 0.000 2.119 134 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 134 A C 1.282 178.721 177.584 -0.242 0.000 1.153 134 A CA 0.654 52.453 52.037 -0.396 0.000 0.692 134 A CB -0.233 18.264 19.000 -0.837 0.000 0.799 134 A HN 0.258 nan 8.150 nan 0.000 0.458 135 K N 1.803 122.177 120.400 -0.044 0.000 2.307 135 K HA 0.254 4.573 4.320 -0.001 0.000 0.240 135 K C -0.611 176.024 176.600 0.059 0.000 1.214 135 K CA 0.211 56.497 56.287 -0.003 0.000 1.149 135 K CB -0.109 32.382 32.500 -0.015 0.000 1.668 135 K HN 0.500 nan 8.250 nan 0.000 0.314 136 S N -1.164 114.627 115.700 0.151 0.000 2.565 136 S HA 0.282 4.751 4.470 -0.001 0.000 0.269 136 S C 0.515 175.267 174.600 0.253 0.000 1.153 136 S CA -1.183 57.130 58.200 0.189 0.000 0.835 136 S CB 1.910 65.338 63.200 0.381 0.000 1.122 136 S HN 0.478 nan 8.310 nan 0.000 0.462 137 R N -0.149 120.476 120.500 0.209 0.000 2.091 137 R HA -0.124 4.215 4.340 -0.001 0.000 0.238 137 R C 1.909 178.392 176.300 0.305 0.000 1.136 137 R CA 2.139 58.364 56.100 0.208 0.000 0.959 137 R CB -0.518 29.880 30.300 0.165 0.000 0.856 137 R HN 0.787 nan 8.270 nan 0.000 0.437 138 W N 0.633 122.061 121.300 0.213 0.000 2.302 138 W HA -0.323 4.337 4.660 -0.000 0.000 0.320 138 W C 1.883 178.540 176.519 0.230 0.000 1.241 138 W CA 2.011 59.502 57.345 0.242 0.000 1.264 138 W CB -0.972 28.706 29.460 0.364 0.000 1.154 138 W HN 0.236 nan 8.180 nan 0.000 0.483 139 Y N 1.475 121.809 120.300 0.055 0.000 2.200 139 Y HA -0.192 4.357 4.550 -0.001 0.000 0.290 139 Y C 2.136 177.956 175.900 -0.132 0.000 1.137 139 Y CA 2.662 60.607 58.100 -0.259 0.000 1.163 139 Y CB -0.915 37.481 38.460 -0.108 0.000 0.988 139 Y HN 0.018 nan 8.280 nan 0.000 0.518 140 N N -0.541 118.226 118.700 0.111 0.000 2.244 140 N HA -0.166 4.573 4.740 -0.001 0.000 0.183 140 N C 1.652 177.125 175.510 -0.062 0.000 1.016 140 N CA 1.286 54.341 53.050 0.008 0.000 0.866 140 N CB -0.055 38.490 38.487 0.098 0.000 0.980 140 N HN 0.359 nan 8.380 nan 0.000 0.430 141 Q N -0.417 119.374 119.800 -0.015 0.000 2.096 141 Q HA 0.042 4.381 4.340 -0.001 0.000 0.197 141 Q C 0.508 176.466 176.000 -0.070 0.000 0.964 141 Q CA 1.120 56.914 55.803 -0.015 0.000 0.838 141 Q CB -0.088 28.684 28.738 0.057 0.000 0.906 141 Q HN 0.432 nan 8.270 nan 0.000 0.444 142 T N -1.717 112.757 114.554 -0.133 0.000 3.410 142 T HA 0.302 4.652 4.350 -0.001 0.000 0.328 142 T C -2.333 172.154 174.700 -0.355 0.000 1.567 142 T CA -1.630 60.368 62.100 -0.171 0.000 1.626 142 T CB 1.379 70.211 68.868 -0.059 0.000 0.939 142 T HN -0.107 nan 8.240 nan 0.000 0.656 143 P HA -0.080 nan 4.420 nan 0.000 0.216 143 P C 1.269 178.310 177.300 -0.432 0.000 1.153 143 P CA 1.050 63.767 63.100 -0.638 0.000 0.848 143 P CB 0.220 31.549 31.700 -0.618 0.000 0.787 144 N N -0.186 118.353 118.700 -0.270 0.000 2.142 144 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 144 N C 2.013 177.423 175.510 -0.167 0.000 1.023 144 N CA 0.934 53.870 53.050 -0.189 0.000 0.852 144 N CB -0.677 37.731 38.487 -0.131 0.000 0.998 144 N HN 0.194 nan 8.380 nan 0.000 0.424 145 R N 0.933 121.347 120.500 -0.143 0.000 2.066 145 R HA 0.026 4.365 4.340 -0.001 0.000 0.232 145 R C 2.047 178.285 176.300 -0.104 0.000 1.131 145 R CA 1.303 57.367 56.100 -0.060 0.000 0.955 145 R CB -0.226 30.095 30.300 0.034 0.000 0.851 145 R HN 0.133 nan 8.270 nan 0.000 0.432 146 A N 1.441 124.041 122.820 -0.366 0.000 1.908 146 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 146 A C 2.019 179.469 177.584 -0.224 0.000 1.181 146 A CA 1.725 53.337 52.037 -0.708 0.000 0.627 146 A CB -0.418 17.847 19.000 -1.226 0.000 0.818 146 A HN 0.371 nan 8.150 nan 0.000 0.445 147 K N -0.782 119.539 120.400 -0.133 0.000 2.057 147 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 147 K C 2.351 178.945 176.600 -0.010 0.000 1.049 147 K CA 1.456 57.743 56.287 0.001 0.000 0.931 147 K CB -0.197 32.284 32.500 -0.033 0.000 0.714 147 K HN 0.419 nan 8.250 nan 0.000 0.440 148 R N 0.365 120.820 120.500 -0.075 0.000 2.081 148 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 148 R C 2.326 178.661 176.300 0.058 0.000 1.131 148 R CA 1.262 57.276 56.100 -0.143 0.000 0.960 148 R CB -0.409 29.645 30.300 -0.409 0.000 0.856 148 R HN 0.021 nan 8.270 nan 0.000 0.436 149 V N 1.381 121.399 119.914 0.174 0.000 2.358 149 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 149 V C 2.279 178.500 176.094 0.213 0.000 1.047 149 V CA 1.622 64.060 62.300 0.231 0.000 1.035 149 V CB -0.366 31.712 31.823 0.426 0.000 0.658 149 V HN 0.266 nan 8.190 nan 0.000 0.452 150 I N 0.086 120.843 120.570 0.312 0.000 2.226 150 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 150 I C 2.516 178.768 176.117 0.225 0.000 1.100 150 I CA 1.887 63.401 61.300 0.357 0.000 1.374 150 I CB -0.619 37.546 38.000 0.274 0.000 1.057 150 I HN 0.304 nan 8.210 nan 0.000 0.413 151 T N -0.112 114.514 114.554 0.120 0.000 2.833 151 T HA -0.142 4.207 4.350 -0.001 0.000 0.269 151 T C 1.864 176.573 174.700 0.015 0.000 1.054 151 T CA 1.813 63.948 62.100 0.059 0.000 1.135 151 T CB -0.283 68.597 68.868 0.019 0.000 0.869 151 T HN 0.387 nan 8.240 nan 0.000 0.466 152 T N 1.594 116.146 114.554 -0.002 0.000 2.777 152 T HA -0.010 4.340 4.350 -0.001 0.000 0.266 152 T C 1.519 176.094 174.700 -0.208 0.000 1.040 152 T CA 0.918 62.929 62.100 -0.148 0.000 1.141 152 T CB -0.417 68.344 68.868 -0.179 0.000 0.868 152 T HN 0.260 nan 8.240 nan 0.000 0.444 153 F N 1.288 121.179 119.950 -0.099 0.000 2.186 153 F HA 0.129 4.656 4.527 -0.001 0.000 0.299 153 F C 2.540 178.211 175.800 -0.214 0.000 1.090 153 F CA 0.483 58.398 58.000 -0.143 0.000 1.307 153 F CB -0.385 38.638 39.000 0.037 0.000 1.019 153 F HN -0.022 nan 8.300 nan 0.000 0.489 154 R N -0.156 120.408 120.500 0.108 0.000 2.075 154 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 154 R C 2.115 178.335 176.300 -0.133 0.000 1.126 154 R CA 2.016 58.148 56.100 0.052 0.000 0.963 154 R CB -0.339 30.019 30.300 0.097 0.000 0.858 154 R HN 0.392 nan 8.270 nan 0.000 0.435 155 T N -4.437 110.018 114.554 -0.164 0.000 3.037 155 T HA 0.190 4.539 4.350 -0.001 0.000 0.252 155 T C 1.282 175.802 174.700 -0.300 0.000 1.073 155 T CA 0.517 62.502 62.100 -0.191 0.000 1.091 155 T CB 0.691 69.493 68.868 -0.110 0.000 0.935 155 T HN 0.380 nan 8.240 nan 0.000 0.488 156 G N 1.750 110.312 108.800 -0.396 0.000 2.153 156 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.252 156 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.252 156 G C 0.244 174.910 174.900 -0.389 0.000 0.994 156 G CA 0.830 45.664 45.100 -0.444 0.000 0.698 156 G HN 1.252 nan 8.290 nan 0.000 0.521 157 T N -4.749 109.601 114.554 -0.340 0.000 2.858 157 T HA 0.593 4.942 4.350 -0.001 0.000 0.285 157 T C 0.351 174.863 174.700 -0.313 0.000 1.052 157 T CA -0.451 61.469 62.100 -0.300 0.000 1.009 157 T CB 1.294 70.098 68.868 -0.106 0.000 1.241 157 T HN 0.302 nan 8.240 nan 0.000 0.542 158 W N 0.307 121.609 121.300 0.005 0.000 3.325 158 W HA 0.251 4.911 4.660 -0.001 0.000 0.370 158 W C 0.872 177.455 176.519 0.106 0.000 1.169 158 W CA -0.582 56.804 57.345 0.069 0.000 1.874 158 W CB 0.098 29.577 29.460 0.032 0.000 1.076 158 W HN 0.715 nan 8.180 nan 0.000 0.684 159 D N 0.865 121.391 120.400 0.211 0.000 2.190 159 D HA -0.221 4.418 4.640 -0.001 0.000 0.200 159 D C 2.143 178.505 176.300 0.102 0.000 0.992 159 D CA 1.663 55.743 54.000 0.134 0.000 0.854 159 D CB -0.480 40.357 40.800 0.061 0.000 0.936 159 D HN 0.234 nan 8.370 nan 0.000 0.462 160 A N -0.787 122.084 122.820 0.085 0.000 2.167 160 A HA -0.065 4.255 4.320 -0.001 0.000 0.214 160 A C 1.236 178.687 177.584 -0.221 0.000 1.151 160 A CA 0.485 52.468 52.037 -0.088 0.000 0.735 160 A CB -0.352 18.547 19.000 -0.169 0.000 0.802 160 A HN 0.240 nan 8.150 nan 0.000 0.467 161 Y N -0.219 120.147 120.300 0.110 0.000 2.444 161 Y HA 0.242 4.791 4.550 -0.002 0.000 0.249 161 Y C 0.944 176.876 175.900 0.052 0.000 1.134 161 Y CA 0.003 58.158 58.100 0.090 0.000 1.261 161 Y CB 0.410 38.953 38.460 0.140 0.000 1.143 161 Y HN 0.118 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.505 120.400 0.175 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.348 56.287 0.102 0.000 0.838 162 K CB 0.000 32.560 32.500 0.101 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543