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 1cho_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.120 176.117 0.004 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 17 V N 5.902 125.824 119.914 0.013 0.000 2.432 17 V HA 0.341 5.829 4.120 2.281 0.000 0.275 17 V C 0.754 176.854 176.094 0.010 0.000 1.043 17 V CA -0.075 62.237 62.300 0.021 0.000 0.925 17 V CB 1.044 32.886 31.823 0.031 0.000 0.985 17 V HN 0.978 nan 8.190 nan 0.000 0.466 18 N N 2.338 121.044 118.700 0.011 0.000 2.780 18 N HA -0.146 5.962 4.740 2.281 0.000 0.248 18 N C 0.520 176.031 175.510 0.003 0.000 1.102 18 N CA 0.425 53.480 53.050 0.009 0.000 0.697 18 N CB -0.591 37.901 38.487 0.009 0.000 1.028 18 N HN 0.925 nan 8.380 nan 0.000 0.554 19 G N 0.229 109.027 108.800 -0.003 0.000 2.606 19 G HA2 0.653 5.982 3.960 2.281 0.000 0.262 19 G HA3 0.653 5.982 3.960 2.281 0.000 0.262 19 G C -0.469 174.433 174.900 0.002 0.000 1.394 19 G CA -0.252 44.842 45.100 -0.010 0.000 1.044 19 G HN 0.348 nan 8.290 nan 0.000 0.553 20 E N -1.033 119.171 120.200 0.007 0.000 2.390 20 E HA 0.327 6.045 4.350 2.281 0.000 0.277 20 E C -1.226 175.396 176.600 0.037 0.000 0.939 20 E CA -0.777 55.637 56.400 0.024 0.000 0.769 20 E CB 2.016 31.738 29.700 0.036 0.000 1.251 20 E HN 0.390 nan 8.360 nan 0.000 0.450 21 E N 1.005 121.239 120.200 0.055 0.000 2.417 21 E HA 0.233 5.951 4.350 2.281 0.000 0.261 21 E C -0.334 176.360 176.600 0.156 0.000 1.000 21 E CA 0.011 56.475 56.400 0.107 0.000 0.919 21 E CB 0.731 30.520 29.700 0.148 0.000 0.955 21 E HN 0.540 nan 8.360 nan 0.000 0.455 22 A N 3.447 126.402 122.820 0.224 0.000 2.280 22 A HA 0.258 5.947 4.320 2.281 0.000 0.268 22 A C -0.257 177.371 177.584 0.073 0.000 1.111 22 A CA -0.602 51.565 52.037 0.216 0.000 0.814 22 A CB 0.663 19.882 19.000 0.365 0.000 1.093 22 A HN 0.477 nan 8.150 nan 0.000 0.498 23 V N 1.775 121.619 119.914 -0.118 0.000 2.583 23 V HA 0.217 5.705 4.120 2.281 0.000 0.287 23 V C -2.129 173.669 176.094 -0.493 0.000 1.051 23 V CA -1.130 60.991 62.300 -0.299 0.000 1.010 23 V CB 0.810 32.465 31.823 -0.279 0.000 0.988 23 V HN 0.713 nan 8.190 nan 0.000 0.478 24 P HA 0.121 nan 4.420 nan 0.000 0.260 24 P C 0.936 177.982 177.300 -0.422 0.000 1.172 24 P CA 1.609 64.120 63.100 -0.983 0.000 0.760 24 P CB 0.365 31.487 31.700 -0.963 0.000 0.773 25 G N 2.781 111.438 108.800 -0.239 0.000 2.184 25 G HA2 -0.314 5.014 3.960 2.281 0.000 0.264 25 G HA3 -0.314 5.014 3.960 2.281 0.000 0.264 25 G C 1.097 175.811 174.900 -0.310 0.000 0.975 25 G CA 0.590 45.567 45.100 -0.204 0.000 0.642 25 G HN 0.577 nan 8.290 nan 0.000 0.536 26 S N -1.862 113.573 115.700 -0.441 0.000 2.496 26 S HA 0.165 6.004 4.470 2.281 0.000 0.224 26 S C 0.714 174.668 174.600 -1.077 0.000 0.996 26 S CA 0.629 58.388 58.200 -0.734 0.000 0.927 26 S CB -0.184 62.509 63.200 -0.846 0.000 0.774 26 S HN 0.646 nan 8.310 nan 0.000 0.524 27 W N 2.459 123.462 121.300 -0.495 0.000 2.148 27 W HA 0.424 6.452 4.660 2.280 0.000 0.288 27 W C -2.142 173.813 176.519 -0.940 0.000 0.920 27 W CA -2.102 54.694 57.345 -0.915 0.000 1.904 27 W CB 1.164 30.263 29.460 -0.602 0.000 2.083 27 W HN 0.086 nan 8.180 nan 0.000 0.398 28 P HA -0.177 nan 4.420 nan 0.000 0.225 28 P C 0.845 178.012 177.300 -0.221 0.000 1.148 28 P CA 1.437 64.316 63.100 -0.369 0.000 0.779 28 P CB 0.069 31.605 31.700 -0.272 0.000 0.780 29 W N -0.114 121.215 121.300 0.048 0.000 3.003 29 W HA 0.300 6.329 4.660 2.281 0.000 0.257 29 W C 0.758 177.327 176.519 0.083 0.000 1.308 29 W CA -0.470 56.895 57.345 0.034 0.000 1.529 29 W CB -1.521 27.957 29.460 0.031 0.000 1.115 29 W HN -0.138 nan 8.180 nan 0.000 0.659 30 Q N 2.963 122.761 119.800 -0.003 0.000 2.271 30 Q HA 0.285 5.993 4.340 2.281 0.000 0.273 30 Q C -0.198 175.937 176.000 0.224 0.000 1.051 30 Q CA -0.087 55.789 55.803 0.121 0.000 0.901 30 Q CB 0.808 29.532 28.738 -0.023 0.000 1.174 30 Q HN 0.253 nan 8.270 nan 0.000 0.385 31 V N 0.923 120.990 119.914 0.255 0.000 3.046 31 V HA 0.832 6.320 4.120 2.281 0.000 0.316 31 V C -0.537 175.712 176.094 0.258 0.000 1.104 31 V CA -0.838 61.597 62.300 0.225 0.000 1.006 31 V CB 2.012 33.919 31.823 0.140 0.000 1.058 31 V HN 0.687 nan 8.190 nan 0.000 0.440 32 S N 2.021 117.779 115.700 0.096 0.000 2.454 32 S HA 0.706 6.545 4.470 2.281 0.000 0.306 32 S C -0.743 173.747 174.600 -0.183 0.000 1.100 32 S CA -0.706 57.481 58.200 -0.022 0.000 1.087 32 S CB 0.559 63.610 63.200 -0.248 0.000 1.019 32 S HN 0.750 nan 8.310 nan 0.000 0.480 33 L N 4.939 125.907 121.223 -0.424 0.000 2.257 33 L HA 0.491 6.200 4.340 2.281 0.000 0.290 33 L C 0.137 176.560 176.870 -0.745 0.000 1.044 33 L CA -0.394 54.092 54.840 -0.589 0.000 0.810 33 L CB 1.222 42.823 42.059 -0.764 0.000 1.193 33 L HN 0.648 nan 8.230 nan 0.000 0.425 34 Q N 1.702 121.354 119.800 -0.246 0.000 2.345 34 Q HA 0.296 6.005 4.340 2.281 0.000 0.268 34 Q C -0.952 175.206 176.000 0.263 0.000 1.054 34 Q CA -1.038 54.781 55.803 0.025 0.000 0.835 34 Q CB 2.693 31.418 28.738 -0.020 0.000 1.339 34 Q HN 0.600 nan 8.270 nan 0.000 0.447 35 D N 0.669 121.276 120.400 0.345 0.000 2.433 35 D HA 0.025 6.034 4.640 2.281 0.000 0.255 35 D C 0.654 177.035 176.300 0.136 0.000 1.226 35 D CA -0.485 53.658 54.000 0.237 0.000 1.015 35 D CB 0.704 41.609 40.800 0.176 0.000 1.091 35 D HN 0.130 nan 8.370 nan 0.000 0.527 36 K N -0.898 119.556 120.400 0.090 0.000 2.218 36 K HA -0.099 5.590 4.320 2.281 0.000 0.205 36 K C 1.588 178.223 176.600 0.058 0.000 1.046 36 K CA 1.637 57.958 56.287 0.057 0.000 0.933 36 K CB -0.981 31.541 32.500 0.036 0.000 0.728 36 K HN 0.749 nan 8.250 nan 0.000 0.454 37 T N -3.657 110.963 114.554 0.110 0.000 3.163 37 T HA 0.286 6.005 4.350 2.281 0.000 0.252 37 T C 0.988 175.668 174.700 -0.033 0.000 1.056 37 T CA 0.418 62.581 62.100 0.105 0.000 0.947 37 T CB 0.117 69.123 68.868 0.230 0.000 1.016 37 T HN 0.253 nan 8.240 nan 0.000 0.554 38 G N 0.939 109.711 108.800 -0.046 0.000 2.137 38 G HA2 -0.194 5.135 3.960 2.281 0.000 0.237 38 G HA3 -0.194 5.135 3.960 2.281 0.000 0.237 38 G C -0.257 174.453 174.900 -0.317 0.000 1.002 38 G CA -0.456 44.530 45.100 -0.190 0.000 0.702 38 G HN 0.556 nan 8.290 nan 0.000 0.515 39 F N 0.627 120.604 119.950 0.046 0.000 2.415 39 F HA 0.534 5.062 4.527 0.002 0.000 0.348 39 F C 0.915 176.784 175.800 0.116 0.000 1.119 39 F CA -0.946 57.095 58.000 0.068 0.000 1.069 39 F CB 0.976 40.021 39.000 0.075 0.000 1.124 39 F HN 0.280 nan 8.300 nan 0.000 0.472 40 H N 3.688 122.824 119.070 0.110 0.000 2.928 40 H HA 0.108 6.027 4.556 2.272 0.000 0.338 40 H C 0.216 175.637 175.328 0.154 0.000 1.047 40 H CA 0.163 56.206 56.048 -0.008 0.000 1.435 40 H CB 0.508 30.180 29.762 -0.151 0.000 1.428 40 H HN 0.573 nan 8.280 nan 0.000 0.590 41 F N 0.566 120.254 119.950 -0.437 0.000 2.819 41 F HA 0.424 6.309 4.527 2.264 0.000 0.325 41 F C -0.322 175.303 175.800 -0.292 0.000 1.041 41 F CA -0.664 57.211 58.000 -0.210 0.000 1.184 41 F CB 0.107 39.056 39.000 -0.085 0.000 1.019 41 F HN 0.449 nan 8.300 nan 0.000 0.590 42 c N 0.582 118.570 118.600 -1.021 0.000 3.321 42 c HA 0.779 6.718 4.570 2.281 0.000 0.329 42 c C 0.676 174.497 174.090 -0.447 0.000 1.394 42 c CA -0.525 55.501 56.329 -0.506 0.000 1.291 42 c CB 1.178 43.487 42.510 -0.334 0.000 1.606 42 c HN 0.693 nan 8.230 nan 0.000 0.463 43 G N -0.214 108.564 108.800 -0.036 0.000 2.557 43 G HA2 0.816 6.145 3.960 2.281 0.000 0.302 43 G HA3 0.816 6.145 3.960 2.281 0.000 0.302 43 G C -0.258 174.656 174.900 0.023 0.000 1.311 43 G CA 0.197 45.371 45.100 0.124 0.000 1.030 43 G HN 1.446 nan 8.290 nan 0.000 0.509 44 G N -2.055 106.801 108.800 0.094 0.000 2.495 44 G HA2 0.525 5.853 3.960 2.281 0.000 0.294 44 G HA3 0.525 5.853 3.960 2.281 0.000 0.294 44 G C -1.465 173.524 174.900 0.148 0.000 1.397 44 G CA -0.244 44.904 45.100 0.080 0.000 0.790 44 G HN 0.888 nan 8.290 nan 0.000 0.486 45 S N -0.624 115.167 115.700 0.152 0.000 2.547 45 S HA 0.566 6.404 4.470 2.281 0.000 0.281 45 S C -0.396 174.327 174.600 0.206 0.000 1.118 45 S CA -0.518 57.816 58.200 0.223 0.000 0.947 45 S CB 1.502 64.793 63.200 0.151 0.000 1.053 45 S HN 0.564 nan 8.310 nan 0.000 0.482 46 L N 3.757 125.137 121.223 0.262 0.000 2.367 46 L HA 0.387 6.096 4.340 2.281 0.000 0.275 46 L C 1.129 178.133 176.870 0.223 0.000 1.129 46 L CA -0.074 54.922 54.840 0.260 0.000 0.839 46 L CB 0.475 42.705 42.059 0.285 0.000 1.133 46 L HN 0.778 nan 8.230 nan 0.000 0.453 47 I N -0.994 119.703 120.570 0.213 0.000 4.139 47 I HA 0.315 5.854 4.170 2.281 0.000 0.335 47 I C -0.073 176.167 176.117 0.206 0.000 1.327 47 I CA -0.140 61.244 61.300 0.139 0.000 1.112 47 I CB 0.116 38.154 38.000 0.063 0.000 1.058 47 I HN 0.582 nan 8.210 nan 0.000 0.396 48 N N 1.283 120.184 118.700 0.335 0.000 3.339 48 N HA 0.051 6.160 4.740 2.281 0.000 0.275 48 N C -0.018 175.754 175.510 0.436 0.000 1.514 48 N CA -0.381 52.895 53.050 0.377 0.000 0.879 48 N CB 0.250 38.892 38.487 0.257 0.000 1.557 48 N HN 0.072 nan 8.380 nan 0.000 0.524 49 E N -0.240 120.001 120.200 0.067 0.000 2.435 49 E HA 0.043 5.762 4.350 2.281 0.000 0.195 49 E C -0.229 176.374 176.600 0.004 0.000 1.029 49 E CA 0.818 57.094 56.400 -0.207 0.000 0.865 49 E CB -0.081 29.193 29.700 -0.710 0.000 0.833 49 E HN 0.435 nan 8.360 nan 0.000 0.510 50 N N -0.551 118.205 118.700 0.093 0.000 2.177 50 N HA 0.098 6.207 4.740 2.281 0.000 0.218 50 N C -1.001 174.430 175.510 -0.133 0.000 1.182 50 N CA 0.010 53.048 53.050 -0.020 0.000 0.882 50 N CB 0.537 38.986 38.487 -0.063 0.000 1.052 50 N HN 0.077 nan 8.380 nan 0.000 0.519 51 W N 0.458 121.799 121.300 0.068 0.000 3.274 51 W HA 0.472 6.501 4.660 2.282 0.000 0.327 51 W C -0.873 175.697 176.519 0.085 0.000 1.172 51 W CA -0.522 56.861 57.345 0.063 0.000 1.217 51 W CB 1.215 30.692 29.460 0.029 0.000 1.376 51 W HN -0.420 nan 8.180 nan 0.000 0.507 52 V N 3.436 123.540 119.914 0.316 0.000 2.604 52 V HA 0.617 6.106 4.120 2.281 0.000 0.305 52 V C -0.957 175.257 176.094 0.201 0.000 1.043 52 V CA -1.118 61.311 62.300 0.216 0.000 0.888 52 V CB 1.905 33.816 31.823 0.148 0.000 0.995 52 V HN 0.330 nan 8.190 nan 0.000 0.429 53 V N 4.500 124.499 119.914 0.143 0.000 2.513 53 V HA 0.836 6.325 4.120 2.281 0.000 0.299 53 V C -0.050 176.082 176.094 0.063 0.000 1.035 53 V CA 0.375 62.734 62.300 0.098 0.000 0.889 53 V CB 2.145 34.006 31.823 0.063 0.000 0.988 53 V HN 1.075 nan 8.190 nan 0.000 0.440 54 T N 4.120 118.696 114.554 0.037 0.000 2.647 54 T HA 0.766 6.485 4.350 2.281 0.000 0.295 54 T C -0.737 173.937 174.700 -0.043 0.000 1.126 54 T CA 0.151 62.246 62.100 -0.007 0.000 1.040 54 T CB 1.648 70.504 68.868 -0.020 0.000 1.472 54 T HN 1.153 nan 8.240 nan 0.000 0.500 55 A N 0.455 123.208 122.820 -0.110 0.000 2.310 55 A HA 0.726 6.415 4.320 2.281 0.000 0.299 55 A C 1.452 178.877 177.584 -0.266 0.000 1.147 55 A CA 0.250 52.185 52.037 -0.170 0.000 0.818 55 A CB 0.335 19.181 19.000 -0.256 0.000 1.096 55 A HN 1.132 nan 8.150 nan 0.000 0.495 56 A N 1.078 123.706 122.820 -0.320 0.000 1.933 56 A HA -0.174 5.515 4.320 2.281 0.000 0.218 56 A C 1.808 179.092 177.584 -0.500 0.000 1.175 56 A CA 1.845 53.564 52.037 -0.531 0.000 0.628 56 A CB -1.066 17.332 19.000 -1.003 0.000 0.814 56 A HN 1.107 nan 8.150 nan 0.000 0.444 57 H N -1.802 117.072 119.070 -0.327 0.000 2.521 57 H HA -0.087 5.837 4.556 2.280 0.000 0.286 57 H C 1.756 177.093 175.328 0.016 0.000 1.034 57 H CA 1.359 57.376 56.048 -0.052 0.000 1.278 57 H CB -0.739 29.096 29.762 0.122 0.000 1.386 57 H HN 0.412 nan 8.280 nan 0.000 0.567 58 c N 1.179 119.560 118.600 -0.365 0.000 2.437 58 c HA 0.115 6.054 4.570 2.281 0.000 0.283 58 c C 1.912 176.028 174.090 0.042 0.000 1.424 58 c CA 0.925 57.212 56.329 -0.069 0.000 1.782 58 c CB -1.289 41.195 42.510 -0.043 0.000 1.833 58 c HN 0.921 nan 8.230 nan 0.000 0.532 59 G N 1.182 109.970 108.800 -0.020 0.000 2.338 59 G HA2 -0.210 5.118 3.960 2.281 0.000 0.296 59 G HA3 -0.210 5.118 3.960 2.281 0.000 0.296 59 G C 0.034 174.914 174.900 -0.033 0.000 1.040 59 G CA 0.314 45.395 45.100 -0.031 0.000 1.004 59 G HN 0.418 nan 8.290 nan 0.000 0.509 60 V N 0.738 120.684 119.914 0.053 0.000 2.740 60 V HA 0.570 6.058 4.120 2.281 0.000 0.303 60 V C 1.237 177.353 176.094 0.036 0.000 1.054 60 V CA 0.831 63.206 62.300 0.125 0.000 1.106 60 V CB 1.199 33.119 31.823 0.162 0.000 0.957 60 V HN 0.995 nan 8.190 nan 0.000 0.486 61 T N -0.482 114.095 114.554 0.037 0.000 2.858 61 T HA 0.313 6.032 4.350 2.281 0.000 0.285 61 T C 0.994 175.700 174.700 0.010 0.000 1.052 61 T CA 0.121 62.221 62.100 -0.001 0.000 1.009 61 T CB 1.531 70.382 68.868 -0.029 0.000 1.241 61 T HN 0.741 nan 8.240 nan 0.000 0.542 62 T N -1.532 113.014 114.554 -0.014 0.000 3.113 62 T HA 0.017 5.736 4.350 2.281 0.000 0.263 62 T C 1.746 176.443 174.700 -0.004 0.000 1.143 62 T CA 0.913 63.004 62.100 -0.016 0.000 1.090 62 T CB -0.713 68.133 68.868 -0.036 0.000 0.922 62 T HN 0.448 nan 8.240 nan 0.000 0.521 63 S N 1.262 116.963 115.700 0.001 0.000 2.489 63 S HA 0.063 5.901 4.470 2.281 0.000 0.228 63 S C 0.625 175.244 174.600 0.032 0.000 0.995 63 S CA 0.097 58.301 58.200 0.007 0.000 0.934 63 S CB -0.140 63.058 63.200 -0.004 0.000 0.771 63 S HN 0.624 nan 8.310 nan 0.000 0.522 64 D N 1.296 121.730 120.400 0.057 0.000 2.383 64 D HA 0.400 6.409 4.640 2.281 0.000 0.248 64 D C 0.092 176.435 176.300 0.071 0.000 1.170 64 D CA -0.136 53.936 54.000 0.119 0.000 0.977 64 D CB 1.459 42.409 40.800 0.250 0.000 1.120 64 D HN 0.157 nan 8.370 nan 0.000 0.481 65 V N -2.093 117.861 119.914 0.066 0.000 2.823 65 V HA 0.589 6.077 4.120 2.281 0.000 0.312 65 V C -0.653 175.433 176.094 -0.014 0.000 1.072 65 V CA -0.800 61.510 62.300 0.018 0.000 0.937 65 V CB 1.921 33.748 31.823 0.007 0.000 1.013 65 V HN 0.206 nan 8.190 nan 0.000 0.430 66 V N 4.622 124.529 119.914 -0.012 0.000 2.370 66 V HA 0.455 5.944 4.120 2.281 0.000 0.279 66 V C -0.013 176.075 176.094 -0.009 0.000 1.029 66 V CA -0.358 61.931 62.300 -0.017 0.000 0.870 66 V CB 1.502 33.332 31.823 0.012 0.000 0.984 66 V HN 0.795 nan 8.190 nan 0.000 0.451 67 V N 4.958 124.857 119.914 -0.026 0.000 2.350 67 V HA 0.746 6.235 4.120 2.281 0.000 0.276 67 V C 0.468 176.580 176.094 0.030 0.000 1.028 67 V CA -0.402 61.886 62.300 -0.020 0.000 0.860 67 V CB 1.299 33.076 31.823 -0.077 0.000 0.990 67 V HN 0.942 nan 8.190 nan 0.000 0.453 68 A N 3.434 126.289 122.820 0.058 0.000 2.340 68 A HA 0.792 6.481 4.320 2.281 0.000 0.331 68 A C 1.063 178.702 177.584 0.092 0.000 1.140 68 A CA 0.068 52.163 52.037 0.097 0.000 0.801 68 A CB 1.174 20.243 19.000 0.116 0.000 1.234 68 A HN 1.985 nan 8.150 nan 0.000 0.469 69 G N 0.429 109.293 108.800 0.108 0.000 2.143 69 G HA2 -0.207 5.121 3.960 2.281 0.000 0.249 69 G HA3 -0.207 5.121 3.960 2.281 0.000 0.249 69 G C 0.102 175.082 174.900 0.133 0.000 0.981 69 G CA 0.625 45.783 45.100 0.097 0.000 0.665 69 G HN 1.039 nan 8.290 nan 0.000 0.528 70 E N -1.179 119.132 120.200 0.184 0.000 2.313 70 E HA 0.702 6.421 4.350 2.281 0.000 0.272 70 E C 0.668 177.532 176.600 0.440 0.000 1.038 70 E CA -0.723 55.810 56.400 0.221 0.000 0.863 70 E CB 0.487 30.237 29.700 0.084 0.000 1.060 70 E HN 0.298 nan 8.360 nan 0.000 0.402 71 F N 2.077 122.175 119.950 0.247 0.000 2.017 71 F HA 0.242 6.141 4.527 2.287 0.000 0.245 71 F C -0.229 175.779 175.800 0.346 0.000 1.060 71 F CA -0.238 57.928 58.000 0.276 0.000 1.231 71 F CB 0.498 39.567 39.000 0.114 0.000 1.527 71 F HN 0.427 nan 8.300 nan 0.000 0.636 72 D N 1.469 121.849 120.400 -0.033 0.000 2.467 72 D HA 0.164 6.173 4.640 2.281 0.000 0.220 72 D C 0.664 176.931 176.300 -0.056 0.000 1.103 72 D CA 0.072 53.985 54.000 -0.144 0.000 0.886 72 D CB 1.233 42.004 40.800 -0.049 0.000 1.025 72 D HN 0.441 nan 8.370 nan 0.000 0.514 73 Q N 2.016 121.747 119.800 -0.116 0.000 2.234 73 Q HA -0.094 5.615 4.340 2.281 0.000 0.206 73 Q C 1.623 177.538 176.000 -0.143 0.000 0.980 73 Q CA 1.212 56.883 55.803 -0.220 0.000 0.869 73 Q CB 0.138 28.618 28.738 -0.430 0.000 0.912 73 Q HN 0.607 nan 8.270 nan 0.000 0.436 74 G N 0.087 108.830 108.800 -0.095 0.000 2.776 74 G HA2 -0.041 5.287 3.960 2.281 0.000 0.209 74 G HA3 -0.041 5.287 3.960 2.281 0.000 0.209 74 G C 0.475 175.348 174.900 -0.046 0.000 1.145 74 G CA -0.109 44.952 45.100 -0.065 0.000 0.791 74 G HN 0.083 nan 8.290 nan 0.000 0.530 75 S N -0.624 115.052 115.700 -0.040 0.000 2.587 75 S HA 0.253 6.092 4.470 2.281 0.000 0.260 75 S C 1.444 176.027 174.600 -0.028 0.000 1.353 75 S CA -0.225 57.964 58.200 -0.018 0.000 0.995 75 S CB 1.324 64.526 63.200 0.003 0.000 0.912 75 S HN 0.154 nan 8.310 nan 0.000 0.568 76 S N 0.148 115.839 115.700 -0.015 0.000 2.523 76 S HA 0.453 6.291 4.470 2.281 0.000 0.217 76 S C -0.255 174.337 174.600 -0.014 0.000 0.996 76 S CA -0.005 58.184 58.200 -0.018 0.000 0.921 76 S CB 0.164 63.357 63.200 -0.011 0.000 0.829 76 S HN 0.650 nan 8.310 nan 0.000 0.495 77 S N 0.498 116.194 115.700 -0.007 0.000 3.024 77 S HA 0.036 5.875 4.470 2.281 0.000 0.226 77 S C -2.013 172.596 174.600 0.016 0.000 0.568 77 S CA -0.731 57.470 58.200 0.000 0.000 0.954 77 S CB -0.152 63.046 63.200 -0.003 0.000 1.160 77 S HN 0.493 nan 8.310 nan 0.000 0.624 78 E N 1.812 122.026 120.200 0.024 0.000 2.433 78 E HA 0.479 6.198 4.350 2.281 0.000 0.273 78 E C -1.298 175.320 176.600 0.030 0.000 0.950 78 E CA -1.279 55.143 56.400 0.037 0.000 0.796 78 E CB 1.206 30.946 29.700 0.066 0.000 1.330 78 E HN 0.384 nan 8.360 nan 0.000 0.455 79 K N 1.898 122.317 120.400 0.031 0.000 2.480 79 K HA 0.209 5.898 4.320 2.281 0.000 0.241 79 K C 0.299 176.921 176.600 0.036 0.000 1.261 79 K CA -0.050 56.254 56.287 0.027 0.000 1.193 79 K CB -0.923 31.591 32.500 0.023 0.000 1.598 79 K HN 0.390 nan 8.250 nan 0.000 0.278 80 I N -2.250 118.340 120.570 0.033 0.000 3.244 80 I HA 0.220 5.759 4.170 2.281 0.000 0.314 80 I C -0.473 175.662 176.117 0.031 0.000 1.043 80 I CA -0.904 60.417 61.300 0.036 0.000 1.099 80 I CB 0.849 38.862 38.000 0.022 0.000 1.449 80 I HN 0.200 nan 8.210 nan 0.000 0.625 81 Q N 1.387 121.207 119.800 0.034 0.000 2.305 81 Q HA 0.468 6.177 4.340 2.281 0.000 0.271 81 Q C -1.535 174.477 176.000 0.021 0.000 1.046 81 Q CA -0.839 54.984 55.803 0.032 0.000 0.798 81 Q CB 2.659 31.429 28.738 0.053 0.000 1.286 81 Q HN 0.486 nan 8.270 nan 0.000 0.435 82 K N 2.756 123.161 120.400 0.009 0.000 2.316 82 K HA 0.461 6.150 4.320 2.281 0.000 0.267 82 K C -0.977 175.626 176.600 0.004 0.000 1.025 82 K CA -0.210 56.077 56.287 -0.001 0.000 0.896 82 K CB 0.930 33.424 32.500 -0.011 0.000 1.124 82 K HN 0.377 nan 8.250 nan 0.000 0.451 83 L N 3.113 124.341 121.223 0.008 0.000 2.322 83 L HA 0.426 6.134 4.340 2.281 0.000 0.279 83 L C 0.270 177.138 176.870 -0.003 0.000 1.036 83 L CA -1.007 53.836 54.840 0.006 0.000 0.807 83 L CB 1.121 43.192 42.059 0.019 0.000 1.226 83 L HN 0.326 nan 8.230 nan 0.000 0.433 84 K N 2.750 123.143 120.400 -0.012 0.000 2.098 84 K HA 0.543 6.232 4.320 2.281 0.000 0.261 84 K C -0.549 176.035 176.600 -0.028 0.000 0.987 84 K CA -0.547 55.730 56.287 -0.016 0.000 0.916 84 K CB 1.990 34.479 32.500 -0.018 0.000 1.039 84 K HN 0.450 nan 8.250 nan 0.000 0.455 85 I N 1.923 122.478 120.570 -0.025 0.000 2.331 85 I HA 0.089 5.628 4.170 2.281 0.000 0.292 85 I C 1.108 177.193 176.117 -0.053 0.000 0.998 85 I CA -0.137 61.139 61.300 -0.039 0.000 1.267 85 I CB 1.719 39.710 38.000 -0.016 0.000 1.386 85 I HN 0.684 nan 8.210 nan 0.000 0.476 86 A N 5.648 128.420 122.820 -0.080 0.000 1.911 86 A HA 0.126 5.815 4.320 2.281 0.000 0.212 86 A C 0.838 178.370 177.584 -0.086 0.000 1.189 86 A CA 1.007 52.997 52.037 -0.079 0.000 0.639 86 A CB 0.191 19.134 19.000 -0.094 0.000 0.839 86 A HN 0.663 nan 8.150 nan 0.000 0.449 87 K N -1.441 118.900 120.400 -0.098 0.000 2.557 87 K HA 0.531 6.219 4.320 2.281 0.000 0.261 87 K C -2.015 174.507 176.600 -0.130 0.000 0.932 87 K CA -0.363 55.825 56.287 -0.165 0.000 0.829 87 K CB 2.021 34.380 32.500 -0.234 0.000 1.358 87 K HN -0.054 nan 8.250 nan 0.000 0.430 88 V N 4.457 124.238 119.914 -0.220 0.000 2.398 88 V HA 0.543 6.032 4.120 2.281 0.000 0.286 88 V C -1.073 174.889 176.094 -0.221 0.000 1.026 88 V CA -0.500 61.749 62.300 -0.085 0.000 0.868 88 V CB 0.963 32.759 31.823 -0.044 0.000 0.982 88 V HN 0.618 nan 8.190 nan 0.000 0.443 89 F N 3.994 123.997 119.950 0.088 0.000 2.359 89 F HA 0.477 6.373 4.527 2.281 0.000 0.369 89 F C 0.308 176.149 175.800 0.069 0.000 1.084 89 F CA -0.670 57.392 58.000 0.103 0.000 1.096 89 F CB 1.185 40.290 39.000 0.174 0.000 1.335 89 F HN 0.337 nan 8.300 nan 0.000 0.457 90 K N 2.607 123.099 120.400 0.154 0.000 2.205 90 K HA 0.182 5.871 4.320 2.281 0.000 0.279 90 K C 0.290 176.960 176.600 0.117 0.000 1.027 90 K CA -0.620 55.719 56.287 0.087 0.000 0.932 90 K CB 0.642 33.160 32.500 0.029 0.000 1.032 90 K HN 0.459 nan 8.250 nan 0.000 0.466 91 N N 1.956 120.716 118.700 0.101 0.000 2.412 91 N HA -0.079 6.029 4.740 2.281 0.000 0.258 91 N C 0.205 175.805 175.510 0.150 0.000 1.236 91 N CA 0.354 53.477 53.050 0.122 0.000 0.882 91 N CB 0.850 39.407 38.487 0.116 0.000 1.066 91 N HN 0.719 nan 8.380 nan 0.000 0.465 92 S N 2.902 118.677 115.700 0.126 0.000 2.561 92 S HA 0.067 5.905 4.470 2.281 0.000 0.225 92 S C 1.037 175.703 174.600 0.111 0.000 0.977 92 S CA 0.425 58.694 58.200 0.115 0.000 0.926 92 S CB 0.269 63.522 63.200 0.088 0.000 0.769 92 S HN 0.460 nan 8.310 nan 0.000 0.533 93 K N 0.675 121.146 120.400 0.118 0.000 2.374 93 K HA 0.259 5.948 4.320 2.281 0.000 0.196 93 K C -0.122 176.547 176.600 0.116 0.000 1.023 93 K CA -0.397 55.944 56.287 0.091 0.000 1.103 93 K CB -0.433 32.110 32.500 0.071 0.000 0.848 93 K HN 0.556 nan 8.250 nan 0.000 0.528 94 Y N 2.806 123.131 120.300 0.042 0.000 2.810 94 Y HA -0.049 5.870 4.550 2.282 0.000 0.332 94 Y C 0.030 175.955 175.900 0.040 0.000 1.243 94 Y CA -0.228 57.901 58.100 0.047 0.000 1.537 94 Y CB 0.185 38.680 38.460 0.057 0.000 1.265 94 Y HN -0.037 nan 8.280 nan 0.000 0.572 95 N N 3.640 121.941 118.700 -0.665 0.000 2.531 95 N HA 0.085 6.194 4.740 2.281 0.000 0.268 95 N C 0.183 175.235 175.510 -0.764 0.000 1.023 95 N CA 0.189 52.923 53.050 -0.526 0.000 0.896 95 N CB 1.239 39.587 38.487 -0.231 0.000 1.233 95 N HN 0.735 nan 8.380 nan 0.000 0.512 96 S N 2.772 118.062 115.700 -0.684 0.000 2.440 96 S HA -0.152 5.686 4.470 2.281 0.000 0.240 96 S C 1.602 176.081 174.600 -0.202 0.000 1.014 96 S CA 0.660 58.619 58.200 -0.402 0.000 0.980 96 S CB 0.022 63.154 63.200 -0.113 0.000 0.775 96 S HN 0.424 nan 8.310 nan 0.000 0.499 97 L N 1.991 123.103 121.223 -0.186 0.000 2.130 97 L HA 0.117 5.826 4.340 2.281 0.000 0.200 97 L C 2.894 179.707 176.870 -0.094 0.000 1.075 97 L CA 2.016 56.794 54.840 -0.103 0.000 0.768 97 L CB -1.760 40.252 42.059 -0.079 0.000 0.933 97 L HN 0.628 nan 8.230 nan 0.000 0.451 98 T N -3.770 110.717 114.554 -0.112 0.000 3.065 98 T HA 0.094 5.813 4.350 2.281 0.000 0.252 98 T C 0.935 175.601 174.700 -0.056 0.000 1.099 98 T CA -0.002 62.056 62.100 -0.071 0.000 1.063 98 T CB 0.108 68.943 68.868 -0.056 0.000 0.948 98 T HN 0.076 nan 8.240 nan 0.000 0.506 99 I N 0.355 120.866 120.570 -0.097 0.000 5.805 99 I HA -0.170 5.369 4.170 2.281 0.000 0.126 99 I C -0.055 176.116 176.117 0.090 0.000 1.817 99 I CA -0.107 61.209 61.300 0.027 0.000 2.039 99 I CB -3.371 34.669 38.000 0.066 0.000 3.393 99 I HN 0.417 nan 8.210 nan 0.000 0.170 100 N N 2.820 121.529 118.700 0.014 0.000 2.524 100 N HA 0.317 6.426 4.740 2.281 0.000 0.283 100 N C 0.683 176.279 175.510 0.143 0.000 1.142 100 N CA 0.193 53.279 53.050 0.060 0.000 0.984 100 N CB 0.496 38.992 38.487 0.015 0.000 1.155 100 N HN 0.211 nan 8.380 nan 0.000 0.467 101 N N 1.008 119.797 118.700 0.148 0.000 2.756 101 N HA -0.218 5.890 4.740 2.281 0.000 0.248 101 N C -1.299 174.373 175.510 0.271 0.000 1.062 101 N CA 0.468 53.622 53.050 0.172 0.000 0.696 101 N CB -1.041 37.537 38.487 0.152 0.000 0.946 101 N HN 0.629 nan 8.380 nan 0.000 0.548 102 D N 1.203 121.752 120.400 0.248 0.000 2.619 102 D HA 0.422 6.431 4.640 2.281 0.000 0.224 102 D C -0.041 176.286 176.300 0.043 0.000 1.133 102 D CA -0.030 54.092 54.000 0.204 0.000 1.017 102 D CB -0.183 40.797 40.800 0.299 0.000 1.077 102 D HN 0.498 nan 8.370 nan 0.000 0.503 103 I N 0.611 121.179 120.570 -0.002 0.000 2.722 103 I HA 0.387 5.926 4.170 2.281 0.000 0.295 103 I C -1.160 174.943 176.117 -0.022 0.000 1.161 103 I CA -0.316 60.977 61.300 -0.011 0.000 1.032 103 I CB 2.204 40.219 38.000 0.024 0.000 1.244 103 I HN -0.073 nan 8.210 nan 0.000 0.421 104 T N 6.921 121.471 114.554 -0.008 0.000 2.900 104 T HA 0.568 6.287 4.350 2.281 0.000 0.295 104 T C -1.004 173.765 174.700 0.114 0.000 1.044 104 T CA -0.476 61.651 62.100 0.046 0.000 0.995 104 T CB 1.779 70.648 68.868 0.002 0.000 1.072 104 T HN 0.347 nan 8.240 nan 0.000 0.473 105 L N 3.078 124.433 121.223 0.220 0.000 2.329 105 L HA 0.611 6.319 4.340 2.281 0.000 0.279 105 L C -0.910 176.201 176.870 0.401 0.000 1.014 105 L CA -0.936 54.097 54.840 0.322 0.000 0.814 105 L CB 1.334 43.611 42.059 0.363 0.000 1.257 105 L HN 0.393 nan 8.230 nan 0.000 0.424 106 L N 3.947 125.363 121.223 0.321 0.000 2.280 106 L HA 0.448 6.157 4.340 2.281 0.000 0.287 106 L C -0.204 176.669 176.870 0.005 0.000 1.023 106 L CA -0.569 54.377 54.840 0.177 0.000 0.819 106 L CB 1.502 43.619 42.059 0.097 0.000 1.212 106 L HN 0.494 nan 8.230 nan 0.000 0.420 107 K N 4.324 124.583 120.400 -0.234 0.000 2.227 107 K HA 0.482 6.170 4.320 2.281 0.000 0.280 107 K C -0.668 175.694 176.600 -0.396 0.000 1.041 107 K CA -0.488 55.310 56.287 -0.816 0.000 0.905 107 K CB 0.833 32.773 32.500 -0.933 0.000 1.068 107 K HN 0.538 nan 8.250 nan 0.000 0.470 108 L N 3.303 124.302 121.223 -0.373 0.000 2.371 108 L HA 0.071 5.780 4.340 2.281 0.000 0.272 108 L C 1.620 178.395 176.870 -0.158 0.000 1.124 108 L CA -0.193 54.537 54.840 -0.182 0.000 0.816 108 L CB 1.523 43.508 42.059 -0.122 0.000 1.129 108 L HN 0.874 nan 8.230 nan 0.000 0.448 109 S N 1.239 116.880 115.700 -0.097 0.000 2.368 109 S HA -0.066 5.773 4.470 2.281 0.000 0.224 109 S C 0.790 175.351 174.600 -0.066 0.000 1.029 109 S CA 1.063 59.218 58.200 -0.075 0.000 0.988 109 S CB 0.126 63.296 63.200 -0.050 0.000 0.838 109 S HN 0.756 nan 8.310 nan 0.000 0.462 110 T N 1.658 116.179 114.554 -0.056 0.000 2.861 110 T HA 0.729 6.448 4.350 2.281 0.000 0.287 110 T C -0.503 174.169 174.700 -0.046 0.000 1.003 110 T CA -0.230 61.843 62.100 -0.044 0.000 0.977 110 T CB 1.596 70.448 68.868 -0.027 0.000 0.996 110 T HN 0.469 nan 8.240 nan 0.000 0.448 111 A N 2.172 124.961 122.820 -0.051 0.000 2.483 111 A HA 0.643 6.332 4.320 2.281 0.000 0.238 111 A C 0.738 178.301 177.584 -0.035 0.000 1.070 111 A CA -0.364 51.637 52.037 -0.060 0.000 0.770 111 A CB -0.179 18.769 19.000 -0.086 0.000 1.008 111 A HN 1.082 nan 8.150 nan 0.000 0.497 112 A N 1.739 124.550 122.820 -0.015 0.000 2.371 112 A HA 0.527 6.215 4.320 2.281 0.000 0.257 112 A C 0.591 178.183 177.584 0.014 0.000 1.089 112 A CA -0.107 51.974 52.037 0.073 0.000 0.794 112 A CB 0.143 19.291 19.000 0.246 0.000 1.029 112 A HN 0.870 nan 8.150 nan 0.000 0.488 113 S N 1.969 117.728 115.700 0.099 0.000 2.415 113 S HA 0.445 6.283 4.470 2.281 0.000 0.313 113 S C -0.444 174.327 174.600 0.285 0.000 1.067 113 S CA -0.300 57.955 58.200 0.093 0.000 1.099 113 S CB -0.521 62.726 63.200 0.078 0.000 0.991 113 S HN 0.401 nan 8.310 nan 0.000 0.491 114 F N 3.181 123.157 119.950 0.045 0.000 2.518 114 F HA 0.301 6.196 4.527 2.280 0.000 0.359 114 F C 1.433 177.255 175.800 0.037 0.000 1.118 114 F CA -0.706 57.324 58.000 0.050 0.000 1.287 114 F CB 0.159 39.195 39.000 0.060 0.000 1.132 114 F HN 0.564 nan 8.300 nan 0.000 0.587 115 S N 1.745 117.558 115.700 0.188 0.000 2.973 115 S HA 0.305 6.144 4.470 2.281 0.000 0.317 115 S C 0.671 175.287 174.600 0.026 0.000 1.196 115 S CA -0.682 57.573 58.200 0.092 0.000 0.894 115 S CB 1.584 64.823 63.200 0.066 0.000 1.292 115 S HN 0.404 nan 8.310 nan 0.000 0.614 116 Q N 0.913 120.716 119.800 0.005 0.000 2.061 116 Q HA -0.100 5.609 4.340 2.281 0.000 0.204 116 Q C 1.852 177.813 176.000 -0.065 0.000 0.984 116 Q CA 2.693 58.477 55.803 -0.031 0.000 0.846 116 Q CB -0.579 28.139 28.738 -0.033 0.000 0.902 116 Q HN 0.927 nan 8.270 nan 0.000 0.421 117 T N -3.647 110.876 114.554 -0.053 0.000 3.086 117 T HA 0.303 6.022 4.350 2.281 0.000 0.250 117 T C -0.072 174.590 174.700 -0.063 0.000 1.074 117 T CA -0.227 61.833 62.100 -0.068 0.000 0.988 117 T CB 0.537 69.383 68.868 -0.037 0.000 0.988 117 T HN -0.021 nan 8.240 nan 0.000 0.530 118 V N 2.163 122.039 119.914 -0.064 0.000 2.569 118 V HA 0.758 6.246 4.120 2.281 0.000 0.301 118 V C -0.618 175.257 176.094 -0.366 0.000 1.044 118 V CA -0.548 61.695 62.300 -0.094 0.000 0.874 118 V CB 1.598 33.459 31.823 0.064 0.000 1.002 118 V HN 0.691 nan 8.190 nan 0.000 0.424 119 S N 2.945 118.288 115.700 -0.596 0.000 2.615 119 S HA 0.905 6.744 4.470 2.281 0.000 0.268 119 S C -0.594 173.724 174.600 -0.470 0.000 1.146 119 S CA -0.308 57.263 58.200 -1.048 0.000 0.818 119 S CB 1.650 64.587 63.200 -0.439 0.000 1.111 119 S HN 1.508 nan 8.310 nan 0.000 0.465 120 A N 0.315 122.937 122.820 -0.330 0.000 2.279 120 A HA 0.832 6.520 4.320 2.281 0.000 0.303 120 A C 0.006 177.644 177.584 0.091 0.000 1.108 120 A CA -0.702 51.368 52.037 0.054 0.000 0.830 120 A CB 0.963 20.060 19.000 0.161 0.000 1.106 120 A HN 1.509 nan 8.150 nan 0.000 0.493 121 V N 0.670 120.516 119.914 -0.114 0.000 2.716 121 V HA 0.412 5.900 4.120 2.281 0.000 0.304 121 V C 0.164 176.067 176.094 -0.318 0.000 1.053 121 V CA -0.674 61.238 62.300 -0.646 0.000 0.984 121 V CB 1.134 32.242 31.823 -1.191 0.000 1.021 121 V HN 1.045 nan 8.190 nan 0.000 0.467 122 C N 5.507 124.627 119.300 -0.300 0.000 2.534 122 C HA 0.476 6.305 4.460 2.281 0.000 0.385 122 C C 0.244 175.145 174.990 -0.149 0.000 1.264 122 C CA -0.782 58.144 59.018 -0.154 0.000 2.342 122 C CB 0.056 27.733 27.740 -0.105 0.000 2.564 122 C HN 0.741 nan 8.230 nan 0.000 0.603 123 L N 3.719 124.889 121.223 -0.089 0.000 2.322 123 L HA 0.458 6.166 4.340 2.281 0.000 0.279 123 L C -1.473 175.382 176.870 -0.025 0.000 1.036 123 L CA -1.049 53.748 54.840 -0.072 0.000 0.807 123 L CB 1.251 43.272 42.059 -0.064 0.000 1.226 123 L HN 0.610 nan 8.230 nan 0.000 0.433 124 P HA 0.188 nan 4.420 nan 0.000 0.279 124 P C -0.873 176.463 177.300 0.060 0.000 1.276 124 P CA -0.460 62.702 63.100 0.104 0.000 0.801 124 P CB 1.309 33.126 31.700 0.196 0.000 1.127 125 S N -1.127 114.613 115.700 0.067 0.000 2.617 125 S HA 0.465 6.303 4.470 2.281 0.000 0.283 125 S C 1.273 175.893 174.600 0.033 0.000 1.189 125 S CA -0.105 58.109 58.200 0.024 0.000 1.036 125 S CB 0.928 64.130 63.200 0.003 0.000 1.014 125 S HN 0.542 nan 8.310 nan 0.000 0.522 126 A N 2.982 125.811 122.820 0.015 0.000 2.076 126 A HA 0.005 5.694 4.320 2.281 0.000 0.220 126 A C 2.117 179.709 177.584 0.013 0.000 1.160 126 A CA 1.941 53.989 52.037 0.018 0.000 0.653 126 A CB -1.085 17.918 19.000 0.004 0.000 0.801 126 A HN 0.854 nan 8.150 nan 0.000 0.455 127 S N -0.155 115.542 115.700 -0.004 0.000 2.496 127 S HA 0.026 5.865 4.470 2.281 0.000 0.224 127 S C 0.200 174.768 174.600 -0.053 0.000 0.996 127 S CA 0.011 58.197 58.200 -0.024 0.000 0.927 127 S CB -0.253 62.928 63.200 -0.032 0.000 0.774 127 S HN 0.634 nan 8.310 nan 0.000 0.524 128 D N 2.142 122.509 120.400 -0.055 0.000 2.382 128 D HA 0.209 6.218 4.640 2.281 0.000 0.240 128 D C -0.345 175.822 176.300 -0.221 0.000 1.146 128 D CA 0.488 54.382 54.000 -0.175 0.000 0.897 128 D CB 0.451 41.147 40.800 -0.173 0.000 1.197 128 D HN -0.003 nan 8.370 nan 0.000 0.432 129 D N 1.119 121.247 120.400 -0.453 0.000 2.649 129 D HA 0.262 6.271 4.640 2.281 0.000 0.249 129 D C -1.278 174.611 176.300 -0.685 0.000 1.112 129 D CA -0.536 53.253 54.000 -0.352 0.000 0.850 129 D CB 0.879 41.558 40.800 -0.201 0.000 1.399 129 D HN 0.178 nan 8.370 nan 0.000 0.503 130 F N 1.770 121.714 119.950 -0.010 0.000 2.430 130 F HA 0.414 6.311 4.527 2.283 0.000 0.362 130 F C 0.810 176.607 175.800 -0.006 0.000 1.103 130 F CA -0.802 57.193 58.000 -0.009 0.000 1.045 130 F CB 1.582 40.575 39.000 -0.012 0.000 1.276 130 F HN 0.262 nan 8.300 nan 0.000 0.444 131 A N 2.196 125.062 122.820 0.077 0.000 2.498 131 A HA 0.566 6.254 4.320 2.281 0.000 0.239 131 A C 0.529 178.152 177.584 0.066 0.000 1.068 131 A CA -0.086 51.981 52.037 0.050 0.000 0.766 131 A CB 0.007 19.018 19.000 0.020 0.000 1.003 131 A HN 0.900 nan 8.150 nan 0.000 0.497 132 A N 1.073 123.920 122.820 0.045 0.000 2.498 132 A HA 0.498 6.187 4.320 2.281 0.000 0.239 132 A C 1.616 179.220 177.584 0.033 0.000 1.068 132 A CA 0.821 52.881 52.037 0.038 0.000 0.766 132 A CB -0.510 18.506 19.000 0.026 0.000 1.003 132 A HN 2.748 nan 8.150 nan 0.000 0.497 133 G N 1.361 110.180 108.800 0.031 0.000 2.232 133 G HA2 -0.202 5.127 3.960 2.281 0.000 0.226 133 G HA3 -0.202 5.127 3.960 2.281 0.000 0.226 133 G C 0.494 175.414 174.900 0.033 0.000 0.996 133 G CA 0.293 45.409 45.100 0.027 0.000 0.626 133 G HN 1.259 nan 8.290 nan 0.000 0.509 134 T N 2.910 117.493 114.554 0.047 0.000 2.902 134 T HA 0.441 6.159 4.350 2.281 0.000 0.301 134 T C 0.592 175.320 174.700 0.047 0.000 1.012 134 T CA 0.978 63.113 62.100 0.058 0.000 1.151 134 T CB 1.080 70.007 68.868 0.099 0.000 0.946 134 T HN 0.293 nan 8.240 nan 0.000 0.542 135 T N 4.134 118.714 114.554 0.044 0.000 2.761 135 T HA 0.352 6.070 4.350 2.281 0.000 0.296 135 T C 0.316 175.038 174.700 0.037 0.000 0.934 135 T CA -0.521 61.601 62.100 0.035 0.000 1.091 135 T CB -0.096 68.794 68.868 0.036 0.000 0.896 135 T HN 0.692 nan 8.240 nan 0.000 0.515 136 C N 2.766 122.075 119.300 0.015 0.000 3.028 136 C HA 0.857 6.686 4.460 2.281 0.000 0.338 136 C C 0.008 174.984 174.990 -0.022 0.000 1.366 136 C CA -0.689 58.325 59.018 -0.007 0.000 1.610 136 C CB 1.767 29.481 27.740 -0.043 0.000 2.063 136 C HN 0.628 nan 8.230 nan 0.000 0.463 137 V N 0.423 120.299 119.914 -0.063 0.000 2.823 137 V HA 0.752 6.240 4.120 2.281 0.000 0.312 137 V C -0.189 175.778 176.094 -0.210 0.000 1.072 137 V CA -0.168 62.056 62.300 -0.128 0.000 0.937 137 V CB 2.049 33.775 31.823 -0.160 0.000 1.013 137 V HN 0.959 nan 8.190 nan 0.000 0.430 138 T N 2.231 116.652 114.554 -0.223 0.000 2.893 138 T HA 0.776 6.495 4.350 2.281 0.000 0.291 138 T C -0.519 173.993 174.700 -0.314 0.000 1.028 138 T CA -0.126 61.838 62.100 -0.227 0.000 0.995 138 T CB 1.584 70.374 68.868 -0.130 0.000 1.051 138 T HN 1.044 nan 8.240 nan 0.000 0.470 139 T N 0.228 114.580 114.554 -0.337 0.000 2.901 139 T HA 0.940 6.659 4.350 2.281 0.000 0.293 139 T C -0.013 174.521 174.700 -0.276 0.000 1.084 139 T CA -0.454 61.404 62.100 -0.403 0.000 1.008 139 T CB 1.711 70.184 68.868 -0.658 0.000 1.170 139 T HN 1.195 nan 8.240 nan 0.000 0.509 140 G N -0.591 107.988 108.800 -0.369 0.000 2.328 140 G HA2 0.338 5.667 3.960 2.281 0.000 0.299 140 G HA3 0.338 5.667 3.960 2.281 0.000 0.299 140 G C -1.240 173.451 174.900 -0.348 0.000 1.435 140 G CA -0.895 44.048 45.100 -0.263 0.000 0.865 140 G HN 0.706 nan 8.290 nan 0.000 0.601 141 W N 1.256 122.467 121.300 -0.147 0.000 3.194 141 W HA 0.395 6.436 4.660 2.301 0.000 0.408 141 W C 1.123 177.541 176.519 -0.168 0.000 1.072 141 W CA -0.183 57.011 57.345 -0.251 0.000 1.953 141 W CB 0.918 30.065 29.460 -0.522 0.000 1.091 141 W HN 0.834 nan 8.180 nan 0.000 0.699 142 G N 0.977 109.841 108.800 0.107 0.000 2.667 142 G HA2 0.313 5.641 3.960 2.281 0.000 0.250 142 G HA3 0.313 5.641 3.960 2.281 0.000 0.250 142 G C 0.117 175.069 174.900 0.086 0.000 1.212 142 G CA -0.655 44.519 45.100 0.124 0.000 0.874 142 G HN -0.006 nan 8.290 nan 0.000 0.561 143 L N -0.291 120.991 121.223 0.099 0.000 2.529 143 L HA 0.075 5.784 4.340 2.281 0.000 0.287 143 L C 1.886 178.794 176.870 0.065 0.000 1.241 143 L CA 0.464 55.353 54.840 0.082 0.000 0.857 143 L CB 0.395 42.515 42.059 0.101 0.000 1.113 143 L HN 0.758 nan 8.230 nan 0.000 0.504 144 T N -1.684 112.900 114.554 0.050 0.000 3.069 144 T HA 0.273 5.992 4.350 2.281 0.000 0.252 144 T C 0.338 175.068 174.700 0.050 0.000 1.053 144 T CA -0.365 61.757 62.100 0.037 0.000 0.964 144 T CB 0.140 69.020 68.868 0.020 0.000 1.005 144 T HN 0.502 nan 8.240 nan 0.000 0.532 145 R N -0.142 120.400 120.500 0.070 0.000 2.633 145 R HA 0.520 6.228 4.340 2.281 0.000 0.255 145 R C -2.216 174.156 176.300 0.120 0.000 1.106 145 R CA -1.061 55.092 56.100 0.087 0.000 0.959 145 R CB 0.507 30.839 30.300 0.054 0.000 1.259 145 R HN 0.263 nan 8.270 nan 0.000 0.453 146 Y N 0.000 120.309 120.300 0.016 0.000 2.660 146 Y HA 0.000 5.919 4.550 2.282 0.000 0.201 146 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 146 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758