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 1yvd_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRELKVCLL GDTGVGKSSI VWRFVEDSFD PNINPTIGAS FMTKTVQYQN DATA SEQUENCE ELHKFLIWDT AGQERFRALA PMYYRGSAAA IIVYDITKEE TFSTLKNWVR DATA SEQUENCE ELRQHGPPSI VVAIAGNKCD LTDVREVMER DAKDYADSIH AIFVETSAKN DATA SEQUENCE AININELFIE ISRRIP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.029 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 3 L N 1.288 122.531 121.223 0.033 0.000 2.455 3 L HA 0.783 5.124 4.340 0.001 0.000 0.264 3 L C -0.833 176.062 176.870 0.042 0.000 0.968 3 L CA -0.583 54.279 54.840 0.038 0.000 0.827 3 L CB 1.998 44.071 42.059 0.024 0.000 1.317 3 L HN 0.959 nan 8.230 nan 0.000 0.407 4 R N 3.418 123.950 120.500 0.054 0.000 2.393 4 R HA 0.417 4.758 4.340 0.001 0.000 0.315 4 R C -1.071 175.205 176.300 -0.039 0.000 0.952 4 R CA -0.472 55.640 56.100 0.019 0.000 0.842 4 R CB 1.314 31.639 30.300 0.040 0.000 1.163 4 R HN 0.621 nan 8.270 nan 0.000 0.450 5 E N 4.708 124.896 120.200 -0.021 0.000 2.229 5 E HA 0.212 4.563 4.350 0.001 0.000 0.283 5 E C -0.807 175.782 176.600 -0.019 0.000 1.030 5 E CA -0.241 56.157 56.400 -0.003 0.000 0.836 5 E CB 1.269 31.000 29.700 0.052 0.000 1.068 5 E HN 0.411 nan 8.360 nan 0.000 0.401 6 L N 3.957 125.171 121.223 -0.015 0.000 2.377 6 L HA 0.336 4.677 4.340 0.001 0.000 0.270 6 L C -0.166 176.827 176.870 0.205 0.000 0.991 6 L CA -0.649 54.210 54.840 0.031 0.000 0.851 6 L CB 1.355 43.357 42.059 -0.095 0.000 1.218 6 L HN 0.322 nan 8.230 nan 0.000 0.420 7 K N 3.022 123.554 120.400 0.220 0.000 2.339 7 K HA 0.495 4.815 4.320 0.001 0.000 0.286 7 K C -1.065 175.714 176.600 0.299 0.000 1.050 7 K CA -0.283 56.197 56.287 0.321 0.000 0.956 7 K CB 0.986 33.643 32.500 0.261 0.000 0.990 7 K HN 0.347 nan 8.250 nan 0.000 0.475 8 V N 5.340 125.484 119.914 0.383 0.000 2.531 8 V HA 0.275 4.396 4.120 0.001 0.000 0.301 8 V C -0.271 176.012 176.094 0.315 0.000 1.034 8 V CA -1.067 61.410 62.300 0.295 0.000 0.865 8 V CB 1.142 33.147 31.823 0.304 0.000 0.995 8 V HN 1.029 nan 8.190 nan 0.000 0.424 9 C N 4.698 124.131 119.300 0.223 0.000 2.411 9 C HA 0.909 5.369 4.460 0.001 0.000 0.330 9 C C -0.588 174.466 174.990 0.106 0.000 1.224 9 C CA -0.987 58.165 59.018 0.223 0.000 1.770 9 C CB 0.446 28.325 27.740 0.232 0.000 2.297 9 C HN 0.686 nan 8.230 nan 0.000 0.507 10 L N 3.217 124.480 121.223 0.068 0.000 2.295 10 L HA 0.729 5.069 4.340 0.001 0.000 0.285 10 L C -0.011 176.806 176.870 -0.088 0.000 1.035 10 L CA -0.001 54.821 54.840 -0.031 0.000 0.806 10 L CB 1.261 43.301 42.059 -0.032 0.000 1.214 10 L HN 0.709 nan 8.230 nan 0.000 0.426 11 L N 2.487 123.585 121.223 -0.210 0.000 2.354 11 L HA 1.029 5.369 4.340 0.001 0.000 0.264 11 L C 0.094 176.460 176.870 -0.839 0.000 1.008 11 L CA -0.611 53.940 54.840 -0.481 0.000 0.819 11 L CB 2.261 44.087 42.059 -0.389 0.000 1.339 11 L HN 0.691 nan 8.230 nan 0.000 0.420 12 G N 0.342 108.344 108.800 -1.331 0.000 2.350 12 G HA2 0.129 4.089 3.960 0.001 0.000 0.305 12 G HA3 0.129 4.089 3.960 0.001 0.000 0.305 12 G C -2.001 172.793 174.900 -0.177 0.000 1.479 12 G CA -0.992 43.552 45.100 -0.926 0.000 0.949 12 G HN 0.409 nan 8.290 nan 0.000 0.651 13 D N 0.579 121.095 120.400 0.193 0.000 2.390 13 D HA 0.413 5.054 4.640 0.001 0.000 0.236 13 D C 1.197 177.596 176.300 0.164 0.000 1.189 13 D CA 0.638 54.821 54.000 0.305 0.000 0.887 13 D CB 0.515 41.487 40.800 0.286 0.000 1.198 13 D HN 0.372 nan 8.370 nan 0.000 0.444 14 T N 0.511 115.167 114.554 0.170 0.000 2.946 14 T HA 0.384 4.735 4.350 0.001 0.000 0.311 14 T C 1.406 176.159 174.700 0.089 0.000 1.063 14 T CA 0.806 62.975 62.100 0.116 0.000 1.139 14 T CB 0.681 69.623 68.868 0.123 0.000 0.994 14 T HN 0.590 nan 8.240 nan 0.000 0.547 15 G N 1.053 109.888 108.800 0.059 0.000 2.176 15 G HA2 -0.320 3.640 3.960 0.001 0.000 0.253 15 G HA3 -0.320 3.640 3.960 0.001 0.000 0.253 15 G C 1.035 175.961 174.900 0.043 0.000 0.979 15 G CA 0.531 45.660 45.100 0.047 0.000 0.641 15 G HN 1.139 nan 8.290 nan 0.000 0.530 16 V N -2.081 117.857 119.914 0.040 0.000 3.041 16 V HA 0.527 4.648 4.120 0.001 0.000 0.260 16 V C 1.926 178.020 176.094 -0.001 0.000 1.105 16 V CA 1.773 64.088 62.300 0.024 0.000 1.125 16 V CB -0.163 31.674 31.823 0.024 0.000 0.730 16 V HN 2.284 nan 8.190 nan 0.000 0.479 17 G N 0.144 108.949 108.800 0.009 0.000 2.145 17 G HA2 -0.193 3.767 3.960 0.001 0.000 0.145 17 G HA3 -0.193 3.767 3.960 0.001 0.000 0.145 17 G C 0.506 175.418 174.900 0.021 0.000 1.017 17 G CA 0.258 45.373 45.100 0.026 0.000 0.682 17 G HN 0.470 nan 8.290 nan 0.000 0.504 18 K N 0.499 120.900 120.400 0.000 0.000 2.009 18 K HA -0.080 4.241 4.320 0.001 0.000 0.210 18 K C 2.611 179.245 176.600 0.057 0.000 1.049 18 K CA 1.832 58.118 56.287 -0.001 0.000 0.929 18 K CB -0.275 32.205 32.500 -0.033 0.000 0.714 18 K HN 0.299 nan 8.250 nan 0.000 0.440 19 S N 0.810 116.555 115.700 0.075 0.000 2.368 19 S HA -0.107 4.364 4.470 0.001 0.000 0.225 19 S C 2.128 176.884 174.600 0.260 0.000 1.030 19 S CA 1.366 59.671 58.200 0.175 0.000 0.999 19 S CB -0.161 63.125 63.200 0.143 0.000 0.844 19 S HN 0.227 nan 8.310 nan 0.000 0.459 20 S N 1.582 117.364 115.700 0.137 0.000 2.382 20 S HA -0.003 4.467 4.470 0.001 0.000 0.228 20 S C 1.775 176.520 174.600 0.242 0.000 1.027 20 S CA 0.944 59.249 58.200 0.175 0.000 0.991 20 S CB -0.411 62.907 63.200 0.196 0.000 0.823 20 S HN 0.411 nan 8.310 nan 0.000 0.469 21 I N 1.130 121.801 120.570 0.168 0.000 2.127 21 I HA -0.177 3.993 4.170 0.001 0.000 0.241 21 I C 2.204 178.445 176.117 0.206 0.000 1.075 21 I CA 1.044 62.431 61.300 0.146 0.000 1.334 21 I CB -0.552 37.486 38.000 0.063 0.000 1.040 21 I HN 0.154 nan 8.210 nan 0.000 0.405 22 V N -0.310 119.722 119.914 0.196 0.000 2.295 22 V HA -0.286 3.834 4.120 0.001 0.000 0.246 22 V C 2.147 178.319 176.094 0.130 0.000 1.049 22 V CA 1.965 64.358 62.300 0.154 0.000 1.024 22 V CB -0.818 31.045 31.823 0.066 0.000 0.648 22 V HN 0.467 nan 8.190 nan 0.000 0.447 23 W N 0.306 121.619 121.300 0.022 0.000 2.338 23 W HA -0.194 4.466 4.660 0.000 0.000 0.304 23 W C 2.844 179.381 176.519 0.031 0.000 1.212 23 W CA 2.071 59.418 57.345 0.004 0.000 1.264 23 W CB -0.434 29.023 29.460 -0.005 0.000 1.142 23 W HN 0.090 nan 8.180 nan 0.000 0.512 24 R N -0.161 120.531 120.500 0.319 0.000 2.073 24 R HA -0.191 4.150 4.340 0.001 0.000 0.234 24 R C 2.079 178.481 176.300 0.170 0.000 1.134 24 R CA 1.800 58.037 56.100 0.228 0.000 0.952 24 R CB -1.584 28.840 30.300 0.206 0.000 0.850 24 R HN 0.171 nan 8.270 nan 0.000 0.433 25 F N -0.116 119.822 119.950 -0.021 0.000 2.069 25 F HA -0.130 4.398 4.527 0.001 0.000 0.298 25 F C 1.827 177.520 175.800 -0.179 0.000 1.113 25 F CA 1.741 59.653 58.000 -0.146 0.000 1.214 25 F CB -0.434 38.375 39.000 -0.318 0.000 0.978 25 F HN -0.080 nan 8.300 nan 0.000 0.474 26 V N -0.512 119.250 119.914 -0.253 0.000 2.492 26 V HA -0.063 4.057 4.120 0.001 0.000 0.241 26 V C 1.927 177.862 176.094 -0.265 0.000 1.041 26 V CA 1.563 63.627 62.300 -0.392 0.000 1.057 26 V CB -0.411 31.194 31.823 -0.364 0.000 0.711 26 V HN 0.148 nan 8.190 nan 0.000 0.468 27 E N -0.509 119.592 120.200 -0.165 0.000 2.472 27 E HA 0.031 4.382 4.350 0.001 0.000 0.196 27 E C 0.450 177.059 176.600 0.015 0.000 1.033 27 E CA 0.316 56.663 56.400 -0.088 0.000 0.886 27 E CB -0.061 29.590 29.700 -0.082 0.000 0.944 27 E HN 0.605 nan 8.360 nan 0.000 0.492 28 D N 1.289 121.706 120.400 0.028 0.000 2.689 28 D HA -0.152 4.488 4.640 0.001 0.000 0.237 28 D C -0.987 175.381 176.300 0.113 0.000 1.148 28 D CA 0.973 55.008 54.000 0.059 0.000 0.656 28 D CB -0.979 39.828 40.800 0.011 0.000 1.050 28 D HN 0.186 nan 8.370 nan 0.000 0.426 29 S N -0.690 115.126 115.700 0.194 0.000 2.588 29 S HA 0.787 5.257 4.470 0.001 0.000 0.275 29 S C -0.906 173.847 174.600 0.255 0.000 1.130 29 S CA -1.123 57.200 58.200 0.205 0.000 0.855 29 S CB 2.157 65.481 63.200 0.207 0.000 1.116 29 S HN 0.333 nan 8.310 nan 0.000 0.472 30 F N 1.379 121.334 119.950 0.008 0.000 2.569 30 F HA 0.685 5.213 4.527 0.001 0.000 0.312 30 F C -1.677 174.053 175.800 -0.117 0.000 1.109 30 F CA -0.519 57.451 58.000 -0.051 0.000 0.919 30 F CB 2.048 41.031 39.000 -0.028 0.000 1.211 30 F HN 0.774 nan 8.300 nan 0.000 0.446 31 D N 7.513 127.279 120.400 -1.057 0.000 2.473 31 D HA 0.408 5.048 4.640 0.001 0.000 0.253 31 D C -2.031 173.667 176.300 -1.003 0.000 1.233 31 D CA -2.381 51.133 54.000 -0.811 0.000 0.908 31 D CB 2.245 42.655 40.800 -0.650 0.000 1.170 31 D HN 0.223 nan 8.370 nan 0.000 0.558 32 P HA -0.075 nan 4.420 nan 0.000 0.221 32 P C 0.319 177.452 177.300 -0.280 0.000 1.145 32 P CA 0.663 63.527 63.100 -0.394 0.000 0.795 32 P CB 0.419 32.064 31.700 -0.092 0.000 0.775 33 N N -0.352 118.178 118.700 -0.284 0.000 2.268 33 N HA 0.094 4.835 4.740 0.001 0.000 0.204 33 N C 0.748 176.118 175.510 -0.234 0.000 1.124 33 N CA -0.378 52.548 53.050 -0.206 0.000 0.838 33 N CB 0.183 38.575 38.487 -0.158 0.000 0.994 33 N HN 0.275 nan 8.380 nan 0.000 0.489 34 I N 1.583 121.954 120.570 -0.331 0.000 2.775 34 I HA -0.115 4.056 4.170 0.001 0.000 0.290 34 I C -0.188 175.810 176.117 -0.198 0.000 1.203 34 I CA 0.132 61.229 61.300 -0.337 0.000 1.433 34 I CB 0.427 38.145 38.000 -0.471 0.000 1.354 34 I HN -0.017 nan 8.210 nan 0.000 0.579 35 N N 8.049 126.660 118.700 -0.149 0.000 2.515 35 N HA 0.378 5.118 4.740 0.001 0.000 0.279 35 N C -2.336 173.143 175.510 -0.051 0.000 1.164 35 N CA -1.133 51.870 53.050 -0.078 0.000 0.982 35 N CB 0.182 38.639 38.487 -0.050 0.000 1.170 35 N HN 0.420 nan 8.380 nan 0.000 0.474 36 P HA 0.030 nan 4.420 nan 0.000 0.265 36 P C -0.376 176.921 177.300 -0.004 0.000 1.187 36 P CA 0.299 63.401 63.100 0.004 0.000 0.766 36 P CB 0.234 31.957 31.700 0.039 0.000 0.820 37 T N 3.652 118.190 114.554 -0.026 0.000 2.884 37 T HA 0.299 4.650 4.350 0.001 0.000 0.298 37 T C 0.322 174.912 174.700 -0.183 0.000 0.998 37 T CA 0.014 62.068 62.100 -0.077 0.000 1.124 37 T CB 0.113 68.930 68.868 -0.086 0.000 0.931 37 T HN 0.136 nan 8.240 nan 0.000 0.531 38 I N 3.323 123.772 120.570 -0.202 0.000 2.382 38 I HA 0.459 4.630 4.170 0.001 0.000 0.286 38 I C 1.188 177.047 176.117 -0.429 0.000 1.002 38 I CA 0.049 61.151 61.300 -0.330 0.000 1.135 38 I CB 0.164 38.170 38.000 0.011 0.000 1.288 38 I HN 0.938 nan 8.210 nan 0.000 0.448 39 G N 5.641 113.859 108.800 -0.971 0.000 2.559 39 G HA2 -0.036 3.924 3.960 0.001 0.000 0.282 39 G HA3 -0.036 3.924 3.960 0.001 0.000 0.282 39 G C -0.182 174.561 174.900 -0.262 0.000 1.177 39 G CA 0.242 45.117 45.100 -0.374 0.000 0.960 39 G HN 1.212 nan 8.290 nan 0.000 0.540 40 A N -1.111 121.660 122.820 -0.082 0.000 2.539 40 A HA 0.893 5.214 4.320 0.001 0.000 0.296 40 A C -0.182 177.363 177.584 -0.066 0.000 1.073 40 A CA 1.086 53.059 52.037 -0.108 0.000 0.700 40 A CB 1.717 20.662 19.000 -0.092 0.000 1.296 40 A HN 2.149 nan 8.150 nan 0.000 0.405 41 S N 0.458 116.109 115.700 -0.081 0.000 2.475 41 S HA 0.746 5.217 4.470 0.001 0.000 0.298 41 S C -1.236 173.287 174.600 -0.129 0.000 1.119 41 S CA -0.336 57.818 58.200 -0.076 0.000 1.085 41 S CB 0.480 63.656 63.200 -0.040 0.000 1.028 41 S HN 1.056 nan 8.310 nan 0.000 0.489 42 F N 5.551 125.297 119.950 -0.340 0.000 2.477 42 F HA 0.702 5.230 4.527 0.001 0.000 0.335 42 F C -0.639 174.957 175.800 -0.340 0.000 1.130 42 F CA -0.604 57.112 58.000 -0.474 0.000 0.948 42 F CB 1.267 39.853 39.000 -0.689 0.000 1.154 42 F HN 0.560 nan 8.300 nan 0.000 0.439 43 M N 4.197 123.211 119.600 -0.976 0.000 2.631 43 M HA 0.440 4.920 4.480 0.001 0.000 0.288 43 M C -0.996 174.791 176.300 -0.854 0.000 1.260 43 M CA -0.870 53.983 55.300 -0.746 0.000 0.842 43 M CB 2.699 34.994 32.600 -0.508 0.000 1.743 43 M HN 0.560 nan 8.290 nan 0.000 0.461 44 T N 1.187 115.433 114.554 -0.512 0.000 2.909 44 T HA 0.617 4.967 4.350 0.001 0.000 0.299 44 T C -1.846 172.724 174.700 -0.218 0.000 1.073 44 T CA -0.647 61.261 62.100 -0.319 0.000 0.999 44 T CB 1.795 70.546 68.868 -0.195 0.000 1.098 44 T HN 0.730 nan 8.240 nan 0.000 0.477 45 K N 2.505 122.833 120.400 -0.119 0.000 2.525 45 K HA 0.567 4.888 4.320 0.001 0.000 0.254 45 K C -1.444 175.164 176.600 0.013 0.000 0.934 45 K CA -0.565 55.623 56.287 -0.165 0.000 0.802 45 K CB 2.000 34.203 32.500 -0.495 0.000 1.295 45 K HN 0.628 nan 8.250 nan 0.000 0.433 46 T N 2.540 117.075 114.554 -0.030 0.000 2.771 46 T HA 0.445 4.796 4.350 0.001 0.000 0.281 46 T C -0.901 173.814 174.700 0.025 0.000 0.982 46 T CA -0.576 61.526 62.100 0.004 0.000 0.978 46 T CB 1.295 70.153 68.868 -0.017 0.000 0.930 46 T HN 0.261 nan 8.240 nan 0.000 0.447 47 V N 3.145 123.108 119.914 0.081 0.000 2.656 47 V HA 0.400 4.521 4.120 0.001 0.000 0.307 47 V C -0.092 176.034 176.094 0.053 0.000 1.051 47 V CA -1.104 61.267 62.300 0.118 0.000 0.893 47 V CB 1.990 34.006 31.823 0.322 0.000 0.999 47 V HN 0.788 nan 8.190 nan 0.000 0.426 48 Q N 2.942 122.761 119.800 0.032 0.000 2.271 48 Q HA 0.149 4.490 4.340 0.001 0.000 0.273 48 Q C -1.340 174.665 176.000 0.008 0.000 1.051 48 Q CA 0.448 56.246 55.803 -0.008 0.000 0.901 48 Q CB 0.318 29.048 28.738 -0.013 0.000 1.174 48 Q HN 0.677 nan 8.270 nan 0.000 0.385 49 Y N 5.556 125.700 120.300 -0.260 0.000 2.376 49 Y HA 0.249 4.800 4.550 0.001 0.000 0.326 49 Y C 0.017 175.807 175.900 -0.184 0.000 0.970 49 Y CA -0.246 57.687 58.100 -0.280 0.000 1.248 49 Y CB 0.358 38.441 38.460 -0.629 0.000 1.117 49 Y HN 1.016 nan 8.280 nan 0.000 0.476 50 Q N 2.468 121.941 119.800 -0.545 0.000 2.015 50 Q HA -0.444 3.897 4.340 0.001 0.000 0.393 50 Q C -0.049 175.821 176.000 -0.217 0.000 0.701 50 Q CA 2.157 57.700 55.803 -0.432 0.000 0.921 50 Q CB -0.895 27.477 28.738 -0.609 0.000 2.909 50 Q HN 0.883 nan 8.270 nan 0.000 0.814 51 N N 2.148 120.751 118.700 -0.162 0.000 2.279 51 N HA 0.083 4.824 4.740 0.001 0.000 0.226 51 N C -0.775 174.713 175.510 -0.037 0.000 1.126 51 N CA 0.150 53.153 53.050 -0.077 0.000 0.846 51 N CB 0.355 38.811 38.487 -0.052 0.000 1.050 51 N HN 0.277 nan 8.380 nan 0.000 0.502 52 E N -0.155 120.021 120.200 -0.040 0.000 2.433 52 E HA 0.436 4.786 4.350 0.001 0.000 0.273 52 E C -1.181 175.405 176.600 -0.022 0.000 0.950 52 E CA -0.904 55.504 56.400 0.014 0.000 0.796 52 E CB 1.638 31.405 29.700 0.112 0.000 1.330 52 E HN -0.072 nan 8.360 nan 0.000 0.455 53 L N 1.434 122.676 121.223 0.031 0.000 2.313 53 L HA 0.401 4.742 4.340 0.001 0.000 0.283 53 L C -0.566 176.372 176.870 0.113 0.000 1.013 53 L CA -0.592 54.260 54.840 0.020 0.000 0.816 53 L CB 1.211 43.280 42.059 0.016 0.000 1.236 53 L HN 0.518 nan 8.230 nan 0.000 0.419 54 H N 3.420 122.428 119.070 -0.103 0.000 2.597 54 H HA 0.195 4.751 4.556 0.001 0.000 0.303 54 H C -0.475 174.608 175.328 -0.409 0.000 1.057 54 H CA -0.696 55.162 56.048 -0.315 0.000 1.261 54 H CB 1.531 30.988 29.762 -0.507 0.000 1.397 54 H HN 0.358 nan 8.280 nan 0.000 0.461 55 K N 5.369 125.664 120.400 -0.176 0.000 2.266 55 K HA 0.154 4.474 4.320 0.001 0.000 0.274 55 K C -1.028 175.503 176.600 -0.115 0.000 1.090 55 K CA -0.531 55.692 56.287 -0.106 0.000 0.925 55 K CB 0.156 32.648 32.500 -0.013 0.000 1.225 55 K HN 0.380 nan 8.250 nan 0.000 0.458 56 F N 5.229 125.239 119.950 0.101 0.000 2.472 56 F HA 0.154 4.681 4.527 0.001 0.000 0.364 56 F C 0.280 176.108 175.800 0.047 0.000 1.090 56 F CA -0.632 57.440 58.000 0.120 0.000 1.188 56 F CB 0.578 39.681 39.000 0.172 0.000 1.105 56 F HN 0.234 nan 8.300 nan 0.000 0.536 57 L N 6.374 127.774 121.223 0.295 0.000 2.287 57 L HA 0.418 4.759 4.340 0.001 0.000 0.280 57 L C -0.454 176.575 176.870 0.264 0.000 1.055 57 L CA -0.224 54.769 54.840 0.254 0.000 0.863 57 L CB 0.110 42.498 42.059 0.548 0.000 1.245 57 L HN 0.524 nan 8.230 nan 0.000 0.432 58 I N 1.625 122.070 120.570 -0.209 0.000 2.312 58 I HA 0.202 4.372 4.170 0.001 0.000 0.290 58 I C -0.822 175.214 176.117 -0.136 0.000 1.008 58 I CA -0.239 61.049 61.300 -0.021 0.000 1.226 58 I CB 0.919 38.887 38.000 -0.053 0.000 1.371 58 I HN 0.480 nan 8.210 nan 0.000 0.468 59 W N 5.313 126.667 121.300 0.090 0.000 2.311 59 W HA 0.262 4.922 4.660 0.000 0.000 0.317 59 W C 0.040 176.533 176.519 -0.044 0.000 1.065 59 W CA -0.485 56.914 57.345 0.090 0.000 1.364 59 W CB 0.611 30.161 29.460 0.151 0.000 1.233 59 W HN 0.353 nan 8.180 nan 0.000 0.409 60 D N 3.220 123.644 120.400 0.041 0.000 2.428 60 D HA 0.151 4.791 4.640 0.001 0.000 0.221 60 D C 0.237 176.479 176.300 -0.097 0.000 1.123 60 D CA -0.173 53.817 54.000 -0.017 0.000 0.869 60 D CB 0.627 41.415 40.800 -0.021 0.000 1.032 60 D HN 0.220 nan 8.370 nan 0.000 0.506 61 T N 0.672 115.142 114.554 -0.141 0.000 2.913 61 T HA 0.633 4.983 4.350 0.001 0.000 0.287 61 T C 0.462 175.077 174.700 -0.142 0.000 1.008 61 T CA -0.981 60.964 62.100 -0.259 0.000 1.067 61 T CB 1.480 70.202 68.868 -0.244 0.000 0.996 61 T HN 0.381 nan 8.240 nan 0.000 0.513 62 A N 1.625 124.341 122.820 -0.173 0.000 2.454 62 A HA 0.558 4.878 4.320 0.001 0.000 0.260 62 A C 1.509 179.151 177.584 0.096 0.000 1.106 62 A CA -0.211 51.747 52.037 -0.132 0.000 0.780 62 A CB -0.276 18.405 19.000 -0.533 0.000 1.044 62 A HN 1.167 nan 8.150 nan 0.000 0.498 63 G N 1.474 110.346 108.800 0.120 0.000 2.511 63 G HA2 0.016 3.977 3.960 0.001 0.000 0.217 63 G HA3 0.016 3.977 3.960 0.001 0.000 0.217 63 G C 0.700 175.772 174.900 0.286 0.000 1.133 63 G CA 0.055 45.283 45.100 0.214 0.000 0.792 63 G HN 0.801 nan 8.290 nan 0.000 0.539 64 Q N 0.085 120.060 119.800 0.292 0.000 2.286 64 Q HA 0.340 4.681 4.340 0.001 0.000 0.290 64 Q C 1.742 177.922 176.000 0.300 0.000 1.049 64 Q CA 0.327 56.309 55.803 0.297 0.000 0.923 64 Q CB 0.673 29.607 28.738 0.327 0.000 1.183 64 Q HN 0.459 nan 8.270 nan 0.000 0.383 65 E N 3.804 124.113 120.200 0.182 0.000 2.171 65 E HA -0.284 4.066 4.350 0.001 0.000 0.197 65 E C 1.590 178.231 176.600 0.067 0.000 0.997 65 E CA 1.958 58.433 56.400 0.125 0.000 0.810 65 E CB -0.741 29.000 29.700 0.067 0.000 0.738 65 E HN 0.778 nan 8.360 nan 0.000 0.467 66 R N -1.360 119.125 120.500 -0.026 0.000 2.341 66 R HA 0.099 4.440 4.340 0.001 0.000 0.213 66 R C 1.297 177.397 176.300 -0.333 0.000 1.082 66 R CA 1.476 57.443 56.100 -0.221 0.000 1.017 66 R CB -0.459 29.628 30.300 -0.355 0.000 0.860 66 R HN 0.459 nan 8.270 nan 0.000 0.473 67 F N -0.148 119.868 119.950 0.109 0.000 2.678 67 F HA 0.356 4.883 4.527 0.000 0.000 0.305 67 F C 2.309 178.214 175.800 0.174 0.000 1.090 67 F CA -0.666 57.421 58.000 0.145 0.000 1.272 67 F CB 0.255 39.356 39.000 0.169 0.000 1.060 67 F HN -0.133 nan 8.300 nan 0.000 0.576 68 R N 1.221 121.890 120.500 0.281 0.000 2.091 68 R HA -0.177 4.163 4.340 0.001 0.000 0.238 68 R C 2.368 178.772 176.300 0.174 0.000 1.136 68 R CA 1.509 57.755 56.100 0.243 0.000 0.959 68 R CB -0.392 29.988 30.300 0.133 0.000 0.856 68 R HN 0.234 nan 8.270 nan 0.000 0.437 69 A N 0.412 123.291 122.820 0.099 0.000 2.024 69 A HA -0.136 4.184 4.320 0.001 0.000 0.220 69 A C 1.976 179.569 177.584 0.016 0.000 1.164 69 A CA 1.242 53.299 52.037 0.033 0.000 0.643 69 A CB -0.476 18.525 19.000 0.002 0.000 0.806 69 A HN 0.362 nan 8.150 nan 0.000 0.451 70 L N -1.251 120.027 121.223 0.093 0.000 2.492 70 L HA -0.015 4.325 4.340 0.001 0.000 0.223 70 L C 2.857 179.643 176.870 -0.140 0.000 1.132 70 L CA 0.413 55.249 54.840 -0.007 0.000 0.850 70 L CB -0.516 41.654 42.059 0.185 0.000 0.966 70 L HN 0.419 nan 8.230 nan 0.000 0.454 71 A N 1.593 124.472 122.820 0.098 0.000 1.892 71 A HA -0.150 4.170 4.320 0.001 0.000 0.218 71 A C 0.034 177.321 177.584 -0.495 0.000 1.188 71 A CA 1.783 53.916 52.037 0.160 0.000 0.631 71 A CB -1.783 17.464 19.000 0.412 0.000 0.822 71 A HN 0.285 nan 8.150 nan 0.000 0.447 72 P HA -0.228 nan 4.420 nan 0.000 0.217 72 P C 1.725 178.546 177.300 -0.800 0.000 1.148 72 P CA 1.741 64.168 63.100 -1.121 0.000 0.828 72 P CB -0.275 31.160 31.700 -0.441 0.000 0.783 73 M N -1.541 117.667 119.600 -0.652 0.000 2.202 73 M HA -0.196 4.284 4.480 0.001 0.000 0.262 73 M C 1.975 177.854 176.300 -0.702 0.000 1.063 73 M CA 1.940 56.851 55.300 -0.649 0.000 1.097 73 M CB -0.423 31.731 32.600 -0.744 0.000 1.382 73 M HN -0.129 nan 8.290 nan 0.000 0.413 74 Y N -1.278 118.769 120.300 -0.423 0.000 2.269 74 Y HA -0.167 4.384 4.550 0.001 0.000 0.294 74 Y C 2.072 177.792 175.900 -0.300 0.000 1.120 74 Y CA 1.058 58.898 58.100 -0.432 0.000 1.159 74 Y CB -0.568 37.805 38.460 -0.145 0.000 1.024 74 Y HN 0.411 nan 8.280 nan 0.000 0.532 75 Y N 0.091 120.413 120.300 0.036 0.000 2.519 75 Y HA 0.304 4.855 4.550 0.001 0.000 0.287 75 Y C 1.434 177.321 175.900 -0.023 0.000 1.128 75 Y CA -0.425 57.691 58.100 0.028 0.000 1.282 75 Y CB -1.355 37.159 38.460 0.089 0.000 1.027 75 Y HN -0.102 nan 8.280 nan 0.000 0.551 76 R N 2.001 122.490 120.500 -0.018 0.000 2.502 76 R HA 0.443 4.783 4.340 0.001 0.000 0.292 76 R C 1.482 177.760 176.300 -0.037 0.000 0.998 76 R CA 0.498 56.589 56.100 -0.015 0.000 1.056 76 R CB -1.587 28.645 30.300 -0.114 0.000 0.939 76 R HN 1.167 nan 8.270 nan 0.000 0.411 77 G N 1.102 109.910 108.800 0.014 0.000 2.184 77 G HA2 -0.254 3.706 3.960 0.001 0.000 0.264 77 G HA3 -0.254 3.706 3.960 0.001 0.000 0.264 77 G C 0.479 175.401 174.900 0.037 0.000 0.975 77 G CA 0.542 45.650 45.100 0.013 0.000 0.642 77 G HN 1.159 nan 8.290 nan 0.000 0.536 78 S N 0.404 116.137 115.700 0.056 0.000 2.531 78 S HA 0.548 5.018 4.470 0.001 0.000 0.279 78 S C 1.591 176.240 174.600 0.082 0.000 1.305 78 S CA 0.429 58.682 58.200 0.088 0.000 1.058 78 S CB 1.569 64.840 63.200 0.118 0.000 0.899 78 S HN 1.254 nan 8.310 nan 0.000 0.493 79 A N 2.555 125.428 122.820 0.088 0.000 2.014 79 A HA 0.483 4.803 4.320 0.001 0.000 0.218 79 A C 0.934 178.552 177.584 0.058 0.000 1.163 79 A CA 0.999 53.072 52.037 0.060 0.000 0.652 79 A CB -0.135 18.894 19.000 0.047 0.000 0.808 79 A HN 0.997 nan 8.150 nan 0.000 0.449 80 A N -1.931 120.937 122.820 0.080 0.000 2.572 80 A HA 0.733 5.053 4.320 0.001 0.000 0.295 80 A C -0.641 176.974 177.584 0.051 0.000 1.072 80 A CA 0.047 52.112 52.037 0.046 0.000 0.691 80 A CB 0.838 19.852 19.000 0.022 0.000 1.291 80 A HN 1.419 nan 8.150 nan 0.000 0.404 81 A N 1.116 123.947 122.820 0.018 0.000 2.356 81 A HA 0.739 5.059 4.320 0.001 0.000 0.310 81 A C -0.867 176.692 177.584 -0.042 0.000 1.075 81 A CA -0.349 51.699 52.037 0.018 0.000 0.746 81 A CB 0.492 19.517 19.000 0.042 0.000 1.221 81 A HN 0.749 nan 8.150 nan 0.000 0.443 82 I N 3.534 124.057 120.570 -0.078 0.000 2.307 82 I HA 0.291 4.461 4.170 0.001 0.000 0.289 82 I C -0.647 175.402 176.117 -0.113 0.000 1.021 82 I CA -0.149 61.071 61.300 -0.134 0.000 1.224 82 I CB 1.107 38.964 38.000 -0.238 0.000 1.376 82 I HN 0.481 nan 8.210 nan 0.000 0.470 83 I N 7.130 127.655 120.570 -0.074 0.000 2.304 83 I HA 0.287 4.458 4.170 0.001 0.000 0.291 83 I C -0.241 175.849 176.117 -0.046 0.000 1.018 83 I CA -0.700 60.538 61.300 -0.104 0.000 1.260 83 I CB 1.087 39.082 38.000 -0.008 0.000 1.390 83 I HN 0.208 nan 8.210 nan 0.000 0.475 84 V N 7.299 127.136 119.914 -0.128 0.000 2.427 84 V HA 0.400 4.520 4.120 0.001 0.000 0.286 84 V C -0.410 175.706 176.094 0.037 0.000 1.034 84 V CA -0.615 61.639 62.300 -0.076 0.000 0.893 84 V CB 1.004 32.751 31.823 -0.126 0.000 0.982 84 V HN 0.637 nan 8.190 nan 0.000 0.452 85 Y N 1.113 121.424 120.300 0.019 0.000 2.659 85 Y HA 0.825 5.375 4.550 0.001 0.000 0.333 85 Y C -0.687 175.250 175.900 0.063 0.000 1.064 85 Y CA -1.555 56.593 58.100 0.079 0.000 1.141 85 Y CB 1.483 40.057 38.460 0.191 0.000 1.316 85 Y HN 0.496 nan 8.280 nan 0.000 0.509 86 D N 1.650 122.141 120.400 0.153 0.000 2.349 86 D HA 0.173 4.813 4.640 0.001 0.000 0.232 86 D C 0.789 177.173 176.300 0.139 0.000 1.071 86 D CA -0.636 53.385 54.000 0.036 0.000 0.832 86 D CB 1.296 42.146 40.800 0.083 0.000 1.086 86 D HN 0.793 nan 8.370 nan 0.000 0.504 87 I N 1.545 122.115 120.570 -0.001 0.000 2.700 87 I HA -0.112 4.058 4.170 0.001 0.000 0.261 87 I C 1.399 177.576 176.117 0.101 0.000 1.219 87 I CA 1.407 62.775 61.300 0.113 0.000 1.463 87 I CB -0.393 37.622 38.000 0.025 0.000 1.092 87 I HN 0.324 nan 8.210 nan 0.000 0.452 88 T N -2.112 112.486 114.554 0.073 0.000 3.107 88 T HA 0.382 4.732 4.350 0.001 0.000 0.249 88 T C 0.691 175.437 174.700 0.076 0.000 1.096 88 T CA 0.408 62.543 62.100 0.059 0.000 1.012 88 T CB -0.267 68.623 68.868 0.037 0.000 0.977 88 T HN 0.500 nan 8.240 nan 0.000 0.527 89 K N 1.850 122.319 120.400 0.115 0.000 2.664 89 K HA 0.459 4.779 4.320 0.001 0.000 0.234 89 K C 0.681 177.375 176.600 0.157 0.000 0.980 89 K CA -0.338 56.021 56.287 0.119 0.000 0.996 89 K CB 0.352 32.921 32.500 0.115 0.000 1.190 89 K HN 0.593 nan 8.250 nan 0.000 0.479 90 E N 0.441 120.715 120.200 0.124 0.000 2.160 90 E HA -0.322 4.028 4.350 0.001 0.000 0.195 90 E C 0.710 177.402 176.600 0.154 0.000 0.991 90 E CA 1.857 58.342 56.400 0.141 0.000 0.810 90 E CB -0.106 29.652 29.700 0.097 0.000 0.742 90 E HN 0.735 nan 8.360 nan 0.000 0.466 91 E N 1.203 121.474 120.200 0.117 0.000 2.130 91 E HA -0.208 4.143 4.350 0.001 0.000 0.196 91 E C 2.283 178.958 176.600 0.125 0.000 0.998 91 E CA 2.160 58.618 56.400 0.097 0.000 0.806 91 E CB -0.692 29.059 29.700 0.084 0.000 0.738 91 E HN 0.629 nan 8.360 nan 0.000 0.459 92 T N -1.834 112.831 114.554 0.185 0.000 3.023 92 T HA -0.066 4.285 4.350 0.001 0.000 0.266 92 T C 1.665 176.514 174.700 0.248 0.000 1.093 92 T CA 0.546 62.792 62.100 0.245 0.000 1.129 92 T CB -0.288 68.752 68.868 0.287 0.000 0.899 92 T HN 0.167 nan 8.240 nan 0.000 0.491 93 F N 2.469 122.416 119.950 -0.006 0.000 2.147 93 F HA 0.163 4.690 4.527 0.001 0.000 0.291 93 F C 2.484 178.168 175.800 -0.194 0.000 1.093 93 F CA 0.871 58.715 58.000 -0.260 0.000 1.263 93 F CB -0.640 38.118 39.000 -0.403 0.000 1.036 93 F HN 0.102 nan 8.300 nan 0.000 0.481 94 S N -0.218 115.374 115.700 -0.180 0.000 2.389 94 S HA -0.272 4.198 4.470 0.001 0.000 0.231 94 S C 1.884 176.334 174.600 -0.250 0.000 1.052 94 S CA 2.092 60.141 58.200 -0.251 0.000 1.053 94 S CB -0.999 62.157 63.200 -0.074 0.000 0.886 94 S HN 0.502 nan 8.310 nan 0.000 0.456 95 T N 1.943 116.433 114.554 -0.107 0.000 3.035 95 T HA 0.120 4.471 4.350 0.001 0.000 0.268 95 T C 1.603 176.322 174.700 0.032 0.000 1.109 95 T CA 0.285 62.369 62.100 -0.027 0.000 1.119 95 T CB -0.267 68.667 68.868 0.109 0.000 0.900 95 T HN 0.134 nan 8.240 nan 0.000 0.503 96 L N 2.597 123.781 121.223 -0.066 0.000 2.043 96 L HA -0.170 4.170 4.340 0.001 0.000 0.212 96 L C 2.443 179.315 176.870 0.004 0.000 1.075 96 L CA 1.838 56.687 54.840 0.015 0.000 0.752 96 L CB -0.483 41.402 42.059 -0.291 0.000 0.891 96 L HN 0.298 nan 8.230 nan 0.000 0.432 97 K N -1.552 118.707 120.400 -0.236 0.000 2.152 97 K HA -0.199 4.122 4.320 0.001 0.000 0.206 97 K C 1.694 178.277 176.600 -0.030 0.000 1.048 97 K CA 1.731 57.949 56.287 -0.116 0.000 0.933 97 K CB -0.650 31.720 32.500 -0.216 0.000 0.721 97 K HN 0.344 nan 8.250 nan 0.000 0.447 98 N N 0.813 119.463 118.700 -0.083 0.000 2.142 98 N HA -0.128 4.613 4.740 0.001 0.000 0.186 98 N C 1.510 176.945 175.510 -0.126 0.000 1.023 98 N CA 1.556 54.516 53.050 -0.149 0.000 0.852 98 N CB -0.544 37.780 38.487 -0.271 0.000 0.998 98 N HN 0.406 nan 8.380 nan 0.000 0.424 99 W N 1.149 122.457 121.300 0.013 0.000 2.358 99 W HA -0.060 4.600 4.660 0.000 0.000 0.303 99 W C 2.277 178.804 176.519 0.013 0.000 1.208 99 W CA 0.380 57.747 57.345 0.035 0.000 1.274 99 W CB -0.728 28.766 29.460 0.056 0.000 1.138 99 W HN -0.179 nan 8.180 nan 0.000 0.515 100 V N 0.675 120.739 119.914 0.251 0.000 2.295 100 V HA -0.323 3.797 4.120 0.001 0.000 0.246 100 V C 2.450 178.584 176.094 0.067 0.000 1.049 100 V CA 2.177 64.567 62.300 0.151 0.000 1.024 100 V CB -0.935 31.004 31.823 0.192 0.000 0.648 100 V HN 0.195 nan 8.190 nan 0.000 0.447 101 R N 0.081 120.609 120.500 0.047 0.000 2.094 101 R HA -0.246 4.094 4.340 0.001 0.000 0.239 101 R C 2.292 178.582 176.300 -0.017 0.000 1.137 101 R CA 2.154 58.254 56.100 -0.001 0.000 0.943 101 R CB -0.239 30.050 30.300 -0.018 0.000 0.850 101 R HN 0.430 nan 8.270 nan 0.000 0.433 102 E N 0.451 120.663 120.200 0.019 0.000 2.153 102 E HA -0.166 4.184 4.350 0.001 0.000 0.194 102 E C 1.676 178.268 176.600 -0.014 0.000 0.988 102 E CA 0.810 57.263 56.400 0.088 0.000 0.811 102 E CB -0.173 29.596 29.700 0.114 0.000 0.746 102 E HN 0.217 nan 8.360 nan 0.000 0.466 103 L N 0.185 121.342 121.223 -0.112 0.000 2.179 103 L HA 0.034 4.374 4.340 0.001 0.000 0.208 103 L C 2.251 179.020 176.870 -0.169 0.000 1.096 103 L CA 1.377 56.050 54.840 -0.279 0.000 0.779 103 L CB -0.328 41.623 42.059 -0.179 0.000 0.922 103 L HN -0.013 nan 8.230 nan 0.000 0.443 104 R N -0.870 119.571 120.500 -0.098 0.000 2.073 104 R HA -0.186 4.154 4.340 0.001 0.000 0.234 104 R C 2.126 178.346 176.300 -0.133 0.000 1.134 104 R CA 1.929 57.977 56.100 -0.087 0.000 0.952 104 R CB -0.185 30.080 30.300 -0.058 0.000 0.850 104 R HN 0.480 nan 8.270 nan 0.000 0.433 105 Q N -1.607 118.065 119.800 -0.213 0.000 2.245 105 Q HA -0.104 4.236 4.340 0.001 0.000 0.201 105 Q C 0.788 176.457 176.000 -0.552 0.000 0.955 105 Q CA 1.416 56.959 55.803 -0.434 0.000 0.870 105 Q CB 0.369 28.718 28.738 -0.647 0.000 0.945 105 Q HN 0.662 nan 8.270 nan 0.000 0.461 106 H N -2.169 116.906 119.070 0.009 0.000 3.535 106 H HA 0.258 4.815 4.556 0.001 0.000 0.260 106 H C 0.497 175.921 175.328 0.161 0.000 1.173 106 H CA -0.073 56.037 56.048 0.103 0.000 1.168 106 H CB 0.887 30.774 29.762 0.208 0.000 1.568 106 H HN 0.113 nan 8.280 nan 0.000 0.602 107 G N 1.260 110.081 108.800 0.035 0.000 2.557 107 G HA2 0.374 4.334 3.960 0.001 0.000 0.292 107 G HA3 0.374 4.334 3.960 0.001 0.000 0.292 107 G C -2.259 172.680 174.900 0.065 0.000 1.237 107 G CA -1.391 43.715 45.100 0.011 0.000 0.978 107 G HN -0.084 nan 8.290 nan 0.000 0.498 108 P HA 0.174 nan 4.420 nan 0.000 0.269 108 P C -1.778 175.534 177.300 0.021 0.000 1.209 108 P CA -0.925 62.209 63.100 0.056 0.000 0.776 108 P CB 0.582 32.318 31.700 0.061 0.000 0.876 109 P HA -0.110 nan 4.420 nan 0.000 0.217 109 P C 0.664 177.963 177.300 -0.002 0.000 1.150 109 P CA 1.392 64.493 63.100 0.001 0.000 0.832 109 P CB 0.015 31.716 31.700 0.002 0.000 0.787 110 S N -1.639 114.063 115.700 0.004 0.000 2.581 110 S HA 0.232 4.703 4.470 0.001 0.000 0.245 110 S C 0.199 174.802 174.600 0.005 0.000 1.115 110 S CA -0.810 57.391 58.200 0.001 0.000 1.093 110 S CB -1.273 61.927 63.200 0.001 0.000 0.853 110 S HN 0.012 nan 8.310 nan 0.000 0.479 111 I N 2.090 122.665 120.570 0.008 0.000 2.692 111 I HA 0.206 4.376 4.170 0.001 0.000 0.284 111 I C -0.234 175.887 176.117 0.007 0.000 1.159 111 I CA -0.342 60.966 61.300 0.013 0.000 1.423 111 I CB 1.007 39.017 38.000 0.016 0.000 1.380 111 I HN 0.102 nan 8.210 nan 0.000 0.580 112 V N 8.252 128.172 119.914 0.009 0.000 2.470 112 V HA 0.101 4.222 4.120 0.001 0.000 0.276 112 V C 0.094 176.187 176.094 -0.003 0.000 1.040 112 V CA -0.319 61.983 62.300 0.002 0.000 1.008 112 V CB 0.951 32.773 31.823 -0.003 0.000 0.990 112 V HN 0.429 nan 8.190 nan 0.000 0.477 113 V N 4.970 124.884 119.914 0.001 0.000 2.427 113 V HA 0.776 4.896 4.120 0.001 0.000 0.286 113 V C 0.401 176.493 176.094 -0.003 0.000 1.034 113 V CA -0.321 61.981 62.300 0.002 0.000 0.893 113 V CB 1.446 33.278 31.823 0.015 0.000 0.982 113 V HN 0.982 nan 8.190 nan 0.000 0.452 114 A N 5.981 128.787 122.820 -0.023 0.000 2.371 114 A HA 0.887 5.207 4.320 0.001 0.000 0.311 114 A C -0.923 176.663 177.584 0.003 0.000 1.068 114 A CA -0.542 51.472 52.037 -0.039 0.000 0.744 114 A CB 1.042 19.954 19.000 -0.146 0.000 1.239 114 A HN 0.756 nan 8.150 nan 0.000 0.435 115 I N 1.921 122.541 120.570 0.082 0.000 2.362 115 I HA 0.541 4.711 4.170 0.001 0.000 0.289 115 I C 0.375 176.522 176.117 0.049 0.000 0.994 115 I CA -0.295 61.120 61.300 0.193 0.000 1.158 115 I CB 1.972 40.239 38.000 0.445 0.000 1.315 115 I HN 0.717 nan 8.210 nan 0.000 0.451 116 A N 4.855 127.655 122.820 -0.033 0.000 2.273 116 A HA 0.684 5.004 4.320 0.001 0.000 0.315 116 A C 0.243 177.585 177.584 -0.404 0.000 1.256 116 A CA -0.551 51.334 52.037 -0.254 0.000 0.851 116 A CB 0.785 19.632 19.000 -0.255 0.000 1.172 116 A HN 0.833 nan 8.150 nan 0.000 0.508 117 G N 2.389 110.825 108.800 -0.606 0.000 2.639 117 G HA2 0.373 4.334 3.960 0.001 0.000 0.312 117 G HA3 0.373 4.334 3.960 0.001 0.000 0.312 117 G C -0.021 174.508 174.900 -0.618 0.000 0.911 117 G CA -0.287 44.151 45.100 -1.104 0.000 1.410 117 G HN 0.723 nan 8.290 nan 0.000 0.469 118 N N 1.216 119.590 118.700 -0.543 0.000 2.434 118 N HA 0.274 5.014 4.740 0.001 0.000 0.266 118 N C 0.680 176.073 175.510 -0.194 0.000 1.223 118 N CA -0.502 52.377 53.050 -0.285 0.000 0.972 118 N CB 0.458 38.825 38.487 -0.200 0.000 1.207 118 N HN 0.472 nan 8.380 nan 0.000 0.525 119 K N -0.337 119.985 120.400 -0.130 0.000 3.167 119 K HA -0.193 4.127 4.320 0.001 0.000 0.272 119 K C 0.801 177.345 176.600 -0.093 0.000 1.137 119 K CA 0.734 56.966 56.287 -0.092 0.000 0.800 119 K CB -2.684 29.787 32.500 -0.048 0.000 1.253 119 K HN 0.694 nan 8.250 nan 0.000 0.497 120 C N -0.675 118.557 119.300 -0.112 0.000 2.449 120 C HA -0.053 4.407 4.460 0.001 0.000 0.283 120 C C 2.078 177.026 174.990 -0.071 0.000 1.453 120 C CA 0.704 59.669 59.018 -0.088 0.000 1.779 120 C CB -0.533 27.148 27.740 -0.098 0.000 1.779 120 C HN 0.624 nan 8.230 nan 0.000 0.546 121 D N 1.518 121.866 120.400 -0.085 0.000 2.310 121 D HA -0.108 4.533 4.640 0.001 0.000 0.212 121 D C 1.029 177.296 176.300 -0.056 0.000 0.965 121 D CA 0.649 54.602 54.000 -0.078 0.000 0.879 121 D CB -0.385 40.348 40.800 -0.112 0.000 0.921 121 D HN 0.589 nan 8.370 nan 0.000 0.510 122 L N 2.373 123.569 121.223 -0.046 0.000 2.796 122 L HA 0.139 4.480 4.340 0.001 0.000 0.235 122 L C 1.853 178.713 176.870 -0.017 0.000 1.344 122 L CA -0.281 54.543 54.840 -0.027 0.000 1.245 122 L CB 0.087 42.135 42.059 -0.018 0.000 1.556 122 L HN 0.009 nan 8.230 nan 0.000 0.423 123 T N -4.558 109.985 114.554 -0.018 0.000 2.788 123 T HA -0.172 4.178 4.350 0.001 0.000 0.268 123 T C 1.297 175.994 174.700 -0.005 0.000 1.044 123 T CA 1.065 63.158 62.100 -0.011 0.000 1.139 123 T CB -0.042 68.818 68.868 -0.013 0.000 0.867 123 T HN 0.281 nan 8.240 nan 0.000 0.454 124 D N 1.698 122.095 120.400 -0.005 0.000 2.178 124 D HA -0.057 4.583 4.640 0.001 0.000 0.201 124 D C 1.879 178.180 176.300 0.002 0.000 0.980 124 D CA 1.428 55.426 54.000 -0.002 0.000 0.842 124 D CB -0.211 40.588 40.800 -0.002 0.000 0.948 124 D HN 0.601 nan 8.370 nan 0.000 0.472 125 V N -1.404 118.513 119.914 0.004 0.000 3.177 125 V HA 0.247 4.368 4.120 0.001 0.000 0.342 125 V C 0.668 176.771 176.094 0.015 0.000 1.379 125 V CA -0.704 61.602 62.300 0.010 0.000 1.191 125 V CB -0.546 31.285 31.823 0.012 0.000 1.167 125 V HN -0.105 nan 8.190 nan 0.000 0.471 126 R N 1.229 121.735 120.500 0.011 0.000 2.585 126 R HA 0.084 4.425 4.340 0.001 0.000 0.275 126 R C 0.576 176.887 176.300 0.018 0.000 1.018 126 R CA 0.755 56.864 56.100 0.016 0.000 1.072 126 R CB 0.557 30.862 30.300 0.009 0.000 0.953 126 R HN 0.626 nan 8.270 nan 0.000 0.419 127 E N 2.423 122.640 120.200 0.029 0.000 2.391 127 E HA 0.064 4.415 4.350 0.001 0.000 0.206 127 E C -0.383 176.217 176.600 0.001 0.000 0.851 127 E CA 0.070 56.484 56.400 0.024 0.000 1.059 127 E CB 0.885 30.611 29.700 0.044 0.000 1.065 127 E HN 0.350 nan 8.360 nan 0.000 0.512 128 V N 3.855 123.767 119.914 -0.003 0.000 2.348 128 V HA 0.148 4.269 4.120 0.001 0.000 0.270 128 V C 0.182 176.217 176.094 -0.098 0.000 1.037 128 V CA -0.331 61.900 62.300 -0.116 0.000 0.872 128 V CB 0.901 32.630 31.823 -0.158 0.000 1.002 128 V HN 0.215 nan 8.190 nan 0.000 0.464 129 M N 2.974 122.495 119.600 -0.131 0.000 2.239 129 M HA 0.127 4.608 4.480 0.001 0.000 0.348 129 M C 1.476 177.716 176.300 -0.100 0.000 1.239 129 M CA 0.402 55.651 55.300 -0.086 0.000 1.114 129 M CB -0.112 32.443 32.600 -0.076 0.000 1.641 129 M HN 0.825 nan 8.290 nan 0.000 0.453 130 E N 4.026 124.215 120.200 -0.017 0.000 2.070 130 E HA -0.254 4.096 4.350 0.001 0.000 0.197 130 E C 1.816 178.363 176.600 -0.088 0.000 1.004 130 E CA 2.024 58.447 56.400 0.039 0.000 0.805 130 E CB 0.133 29.896 29.700 0.106 0.000 0.744 130 E HN 0.667 nan 8.360 nan 0.000 0.451 131 R N 0.354 120.806 120.500 -0.080 0.000 2.105 131 R HA -0.177 4.164 4.340 0.001 0.000 0.239 131 R C 1.521 177.736 176.300 -0.142 0.000 1.135 131 R CA 1.824 57.864 56.100 -0.101 0.000 0.967 131 R CB -0.461 29.804 30.300 -0.058 0.000 0.861 131 R HN 0.164 nan 8.270 nan 0.000 0.442 132 D N 1.237 121.545 120.400 -0.153 0.000 2.117 132 D HA -0.041 4.600 4.640 0.001 0.000 0.198 132 D C 2.022 178.226 176.300 -0.159 0.000 0.982 132 D CA 1.701 55.618 54.000 -0.138 0.000 0.828 132 D CB -0.173 40.534 40.800 -0.156 0.000 0.967 132 D HN 0.435 nan 8.370 nan 0.000 0.464 133 A N 0.889 123.481 122.820 -0.379 0.000 1.929 133 A HA -0.151 4.169 4.320 0.001 0.000 0.216 133 A C 2.077 179.344 177.584 -0.529 0.000 1.176 133 A CA 1.551 53.380 52.037 -0.346 0.000 0.628 133 A CB -0.265 18.540 19.000 -0.325 0.000 0.816 133 A HN 0.042 nan 8.150 nan 0.000 0.444 134 K N 0.698 120.580 120.400 -0.862 0.000 2.032 134 K HA -0.168 4.153 4.320 0.001 0.000 0.209 134 K C 1.333 177.720 176.600 -0.356 0.000 1.048 134 K CA 2.053 57.819 56.287 -0.868 0.000 0.927 134 K CB -0.546 31.632 32.500 -0.535 0.000 0.712 134 K HN 0.376 nan 8.250 nan 0.000 0.441 135 D N -0.774 119.505 120.400 -0.201 0.000 2.133 135 D HA -0.199 4.441 4.640 0.001 0.000 0.195 135 D C 1.807 178.078 176.300 -0.049 0.000 0.997 135 D CA 1.319 55.263 54.000 -0.093 0.000 0.840 135 D CB -0.428 40.348 40.800 -0.040 0.000 0.947 135 D HN 0.322 nan 8.370 nan 0.000 0.452 136 Y N 1.387 121.639 120.300 -0.079 0.000 2.163 136 Y HA -0.132 4.418 4.550 0.001 0.000 0.288 136 Y C 2.269 178.136 175.900 -0.055 0.000 1.136 136 Y CA 1.746 59.829 58.100 -0.028 0.000 1.147 136 Y CB -0.548 37.963 38.460 0.086 0.000 0.987 136 Y HN -0.050 nan 8.280 nan 0.000 0.509 137 A N 0.329 123.049 122.820 -0.167 0.000 1.917 137 A HA -0.238 4.083 4.320 0.001 0.000 0.219 137 A C 1.948 179.388 177.584 -0.241 0.000 1.182 137 A CA 2.176 54.105 52.037 -0.180 0.000 0.633 137 A CB -0.977 18.049 19.000 0.043 0.000 0.819 137 A HN 0.568 nan 8.150 nan 0.000 0.448 138 D N -0.058 120.210 120.400 -0.221 0.000 2.144 138 D HA -0.134 4.507 4.640 0.001 0.000 0.199 138 D C 2.442 178.503 176.300 -0.399 0.000 0.984 138 D CA 1.785 55.641 54.000 -0.240 0.000 0.834 138 D CB -0.382 40.315 40.800 -0.172 0.000 0.955 138 D HN 0.608 nan 8.370 nan 0.000 0.465 139 S N 0.512 115.993 115.700 -0.366 0.000 2.423 139 S HA -0.121 4.350 4.470 0.001 0.000 0.231 139 S C 1.912 176.257 174.600 -0.424 0.000 1.014 139 S CA 0.638 58.623 58.200 -0.358 0.000 0.965 139 S CB -0.584 62.479 63.200 -0.229 0.000 0.785 139 S HN 0.527 nan 8.310 nan 0.000 0.495 140 I N -2.903 117.394 120.570 -0.454 0.000 3.941 140 I HA 0.381 4.552 4.170 0.001 0.000 0.335 140 I C -0.194 175.854 176.117 -0.115 0.000 1.402 140 I CA -0.573 60.560 61.300 -0.279 0.000 1.112 140 I CB -0.751 37.052 38.000 -0.328 0.000 1.043 140 I HN 0.123 nan 8.210 nan 0.000 0.395 141 H N 0.565 119.569 119.070 -0.111 0.000 2.713 141 H HA -0.140 4.417 4.556 0.001 0.000 0.311 141 H C 0.446 175.747 175.328 -0.045 0.000 1.175 141 H CA 0.602 56.614 56.048 -0.062 0.000 1.143 141 H CB -1.396 28.339 29.762 -0.045 0.000 1.434 141 H HN 0.718 nan 8.280 nan 0.000 0.418 142 A N 0.544 123.363 122.820 -0.002 0.000 2.295 142 A HA 0.595 4.915 4.320 0.001 0.000 0.318 142 A C 0.833 178.454 177.584 0.062 0.000 1.134 142 A CA -0.635 51.418 52.037 0.028 0.000 0.827 142 A CB 0.970 19.981 19.000 0.018 0.000 1.136 142 A HN 0.290 nan 8.150 nan 0.000 0.493 143 I N 0.797 121.401 120.570 0.057 0.000 2.815 143 I HA 0.050 4.220 4.170 0.001 0.000 0.291 143 I C -0.316 175.892 176.117 0.151 0.000 1.209 143 I CA 1.065 62.404 61.300 0.064 0.000 1.431 143 I CB 0.160 38.153 38.000 -0.012 0.000 1.351 143 I HN 0.596 nan 8.210 nan 0.000 0.585 144 F N 7.092 127.038 119.950 -0.005 0.000 2.561 144 F HA 0.670 5.197 4.527 0.001 0.000 0.313 144 F C -1.000 174.799 175.800 -0.002 0.000 1.126 144 F CA -0.600 57.411 58.000 0.019 0.000 0.918 144 F CB 1.442 40.471 39.000 0.048 0.000 1.199 144 F HN 0.121 nan 8.300 nan 0.000 0.444 145 V N 1.790 121.147 119.914 -0.929 0.000 2.932 145 V HA 0.519 4.640 4.120 0.001 0.000 0.307 145 V C -0.986 174.527 176.094 -0.969 0.000 1.147 145 V CA -1.044 60.784 62.300 -0.786 0.000 0.951 145 V CB 1.675 33.281 31.823 -0.363 0.000 1.031 145 V HN 0.765 nan 8.190 nan 0.000 0.426 146 E N 2.580 122.397 120.200 -0.638 0.000 2.194 146 E HA 0.528 4.878 4.350 0.001 0.000 0.284 146 E C -0.063 176.375 176.600 -0.270 0.000 1.035 146 E CA -0.133 56.039 56.400 -0.380 0.000 0.836 146 E CB 1.654 31.265 29.700 -0.149 0.000 1.070 146 E HN 0.983 nan 8.360 nan 0.000 0.401 147 T N -0.389 114.007 114.554 -0.263 0.000 2.932 147 T HA 0.510 4.860 4.350 0.001 0.000 0.289 147 T C -0.198 174.407 174.700 -0.159 0.000 1.039 147 T CA -0.917 61.066 62.100 -0.195 0.000 1.024 147 T CB 1.844 70.594 68.868 -0.197 0.000 1.090 147 T HN 0.198 nan 8.240 nan 0.000 0.496 148 S N -0.121 115.502 115.700 -0.128 0.000 2.789 148 S HA 0.575 5.045 4.470 0.001 0.000 0.286 148 S C 1.085 175.609 174.600 -0.126 0.000 1.153 148 S CA -0.214 57.904 58.200 -0.137 0.000 1.084 148 S CB 0.541 63.652 63.200 -0.148 0.000 1.036 148 S HN 1.089 nan 8.310 nan 0.000 0.484 149 A N 4.976 127.739 122.820 -0.096 0.000 1.972 149 A HA -0.042 4.279 4.320 0.001 0.000 0.219 149 A C 2.001 179.448 177.584 -0.229 0.000 1.169 149 A CA 1.684 53.707 52.037 -0.024 0.000 0.635 149 A CB -0.441 18.652 19.000 0.154 0.000 0.810 149 A HN 0.816 nan 8.150 nan 0.000 0.446 150 K N -0.495 119.518 120.400 -0.645 0.000 2.026 150 K HA -0.156 4.165 4.320 0.001 0.000 0.208 150 K C 0.900 177.191 176.600 -0.515 0.000 1.048 150 K CA 1.795 57.364 56.287 -1.197 0.000 0.929 150 K CB -0.142 31.644 32.500 -1.190 0.000 0.713 150 K HN 0.432 nan 8.250 nan 0.000 0.439 151 N N -0.245 118.271 118.700 -0.307 0.000 2.280 151 N HA 0.171 4.912 4.740 0.001 0.000 0.192 151 N C -0.669 174.780 175.510 -0.101 0.000 1.109 151 N CA 0.742 53.689 53.050 -0.171 0.000 0.855 151 N CB 1.206 39.610 38.487 -0.139 0.000 0.974 151 N HN 0.327 nan 8.380 nan 0.000 0.482 152 A N 0.337 123.104 122.820 -0.088 0.000 2.739 152 A HA -0.217 4.103 4.320 0.001 0.000 0.296 152 A C -0.159 177.406 177.584 -0.031 0.000 1.488 152 A CA 0.381 52.401 52.037 -0.030 0.000 0.746 152 A CB -2.486 16.514 19.000 0.000 0.000 1.047 152 A HN 0.303 nan 8.150 nan 0.000 0.477 153 I N 0.329 120.865 120.570 -0.057 0.000 2.315 153 I HA 0.269 4.439 4.170 0.001 0.000 0.291 153 I C 1.001 177.080 176.117 -0.064 0.000 1.006 153 I CA -0.425 60.840 61.300 -0.058 0.000 1.265 153 I CB 0.821 38.777 38.000 -0.074 0.000 1.387 153 I HN 0.446 nan 8.210 nan 0.000 0.475 154 N N 4.331 123.001 118.700 -0.049 0.000 2.753 154 N HA -0.198 4.543 4.740 0.001 0.000 0.251 154 N C 0.959 176.430 175.510 -0.066 0.000 1.097 154 N CA 0.725 53.735 53.050 -0.066 0.000 0.786 154 N CB -0.595 37.824 38.487 -0.114 0.000 1.137 154 N HN 0.523 nan 8.380 nan 0.000 0.566 155 I N 0.476 121.035 120.570 -0.018 0.000 2.133 155 I HA -0.158 4.013 4.170 0.001 0.000 0.238 155 I C 1.934 178.083 176.117 0.053 0.000 1.074 155 I CA 1.405 62.717 61.300 0.021 0.000 1.342 155 I CB -0.889 37.168 38.000 0.095 0.000 1.053 155 I HN 0.115 nan 8.210 nan 0.000 0.404 156 N N 1.113 119.892 118.700 0.132 0.000 2.166 156 N HA -0.189 4.551 4.740 0.001 0.000 0.186 156 N C 1.741 177.312 175.510 0.100 0.000 1.019 156 N CA 1.096 54.264 53.050 0.196 0.000 0.856 156 N CB -0.306 38.309 38.487 0.215 0.000 0.993 156 N HN 0.329 nan 8.380 nan 0.000 0.426 157 E N 0.413 120.637 120.200 0.040 0.000 2.085 157 E HA -0.131 4.220 4.350 0.001 0.000 0.194 157 E C 1.824 178.386 176.600 -0.063 0.000 0.994 157 E CA 0.387 56.789 56.400 0.004 0.000 0.801 157 E CB -0.397 29.293 29.700 -0.016 0.000 0.743 157 E HN 0.234 nan 8.360 nan 0.000 0.453 158 L N -0.281 120.853 121.223 -0.149 0.000 2.013 158 L HA -0.185 4.155 4.340 0.001 0.000 0.212 158 L C 1.805 178.424 176.870 -0.418 0.000 1.073 158 L CA 1.820 56.471 54.840 -0.315 0.000 0.753 158 L CB -0.457 41.331 42.059 -0.452 0.000 0.890 158 L HN 0.097 nan 8.230 nan 0.000 0.432 159 F N -0.955 118.738 119.950 -0.428 0.000 2.367 159 F HA -0.008 4.519 4.527 0.001 0.000 0.298 159 F C 2.239 177.972 175.800 -0.112 0.000 1.094 159 F CA 0.902 58.595 58.000 -0.512 0.000 1.409 159 F CB -0.373 37.945 39.000 -1.136 0.000 1.064 159 F HN 0.033 nan 8.300 nan 0.000 0.528 160 I N -0.262 120.384 120.570 0.126 0.000 2.252 160 I HA -0.222 3.948 4.170 0.001 0.000 0.245 160 I C 2.358 178.525 176.117 0.083 0.000 1.102 160 I CA 1.117 62.515 61.300 0.163 0.000 1.385 160 I CB -0.336 37.758 38.000 0.156 0.000 1.064 160 I HN 0.062 nan 8.210 nan 0.000 0.414 161 E N 0.855 121.063 120.200 0.015 0.000 2.077 161 E HA -0.202 4.149 4.350 0.001 0.000 0.193 161 E C 2.298 178.885 176.600 -0.021 0.000 0.989 161 E CA 1.358 57.753 56.400 -0.007 0.000 0.800 161 E CB -0.208 29.467 29.700 -0.041 0.000 0.746 161 E HN 0.539 nan 8.360 nan 0.000 0.452 162 I N 0.924 121.467 120.570 -0.045 0.000 2.163 162 I HA -0.269 3.901 4.170 0.001 0.000 0.243 162 I C 2.456 178.594 176.117 0.035 0.000 1.085 162 I CA 0.911 62.205 61.300 -0.010 0.000 1.347 162 I CB -0.293 37.690 38.000 -0.029 0.000 1.044 162 I HN -0.036 nan 8.210 nan 0.000 0.408 163 S N 0.399 116.157 115.700 0.096 0.000 2.383 163 S HA -0.195 4.275 4.470 0.001 0.000 0.229 163 S C 2.047 176.367 174.600 -0.467 0.000 1.030 163 S CA 1.392 59.542 58.200 -0.082 0.000 1.002 163 S CB -0.281 62.884 63.200 -0.058 0.000 0.829 163 S HN 0.382 nan 8.310 nan 0.000 0.467 164 R N 0.555 120.896 120.500 -0.265 0.000 2.115 164 R HA 0.105 4.445 4.340 0.001 0.000 0.230 164 R C 2.197 178.485 176.300 -0.019 0.000 1.111 164 R CA 0.960 57.005 56.100 -0.091 0.000 0.976 164 R CB -0.077 30.265 30.300 0.070 0.000 0.870 164 R HN 0.291 nan 8.270 nan 0.000 0.445 165 R N 0.616 121.100 120.500 -0.027 0.000 2.308 165 R HA 0.135 4.476 4.340 0.001 0.000 0.202 165 R C 0.423 176.717 176.300 -0.009 0.000 0.898 165 R CA -0.164 55.935 56.100 -0.001 0.000 1.046 165 R CB -0.005 30.299 30.300 0.005 0.000 1.026 165 R HN 0.160 nan 8.270 nan 0.000 0.512 166 I N 0.326 120.875 120.570 -0.035 0.000 2.754 166 I HA 0.185 4.356 4.170 0.001 0.000 0.285 166 I C -2.002 174.106 176.117 -0.015 0.000 1.166 166 I CA -1.888 59.389 61.300 -0.039 0.000 1.417 166 I CB -0.362 37.582 38.000 -0.094 0.000 1.382 166 I HN -0.249 nan 8.210 nan 0.000 0.588 167 P HA 0.000 nan 4.420 nan 0.000 0.216 167 P CA 0.000 63.108 63.100 0.013 0.000 0.800 167 P CB 0.000 31.705 31.700 0.008 0.000 0.726