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 2wvf_1_A DATA FIRST_RESID 9 DATA SEQUENCE SIIRFSVSLQ QNLLDELDNR IIKNGYSSRS ELVRDMIREK LVEDNWAEDN DATA SEQUENCE PNDESKIAVL VVIYDGGQRE LNQRMIDIQH ASGTHVLCTT HIHMDEHNCL DATA SEQUENCE ETIILQGNSF EIQRLQLEIG GLRGVKFAKL TKAS 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.618 174.600 0.030 0.000 1.055 9 S CA 0.000 58.214 58.200 0.023 0.000 1.107 9 S CB 0.000 63.213 63.200 0.022 0.000 0.593 10 I N 2.005 122.594 120.570 0.032 0.000 2.389 10 I HA 0.457 4.621 4.170 -0.010 0.000 0.288 10 I C -1.006 175.139 176.117 0.046 0.000 0.999 10 I CA -0.704 60.620 61.300 0.040 0.000 1.129 10 I CB 1.101 39.121 38.000 0.033 0.000 1.288 10 I HN 0.463 nan 8.210 nan 0.000 0.444 11 I N 5.567 126.176 120.570 0.066 0.000 2.797 11 I HA 0.522 4.687 4.170 -0.010 0.000 0.307 11 I C -0.007 176.172 176.117 0.104 0.000 1.033 11 I CA -0.887 60.462 61.300 0.082 0.000 1.071 11 I CB 1.877 39.933 38.000 0.093 0.000 1.255 11 I HN 0.504 nan 8.210 nan 0.000 0.445 12 R N 2.852 123.411 120.500 0.098 0.000 2.514 12 R HA 0.652 4.986 4.340 -0.010 0.000 0.301 12 R C -1.178 175.222 176.300 0.166 0.000 0.962 12 R CA -0.521 55.624 56.100 0.076 0.000 0.882 12 R CB 2.186 32.496 30.300 0.017 0.000 1.143 12 R HN 0.552 nan 8.270 nan 0.000 0.452 13 F N -1.130 118.823 119.950 0.005 0.000 2.588 13 F HA 0.604 5.125 4.527 -0.010 0.000 0.314 13 F C -0.489 175.312 175.800 0.001 0.000 1.069 13 F CA -1.073 56.929 58.000 0.005 0.000 0.931 13 F CB 1.880 40.884 39.000 0.007 0.000 1.260 13 F HN 0.267 nan 8.300 nan 0.000 0.465 14 S N 1.547 117.284 115.700 0.061 0.000 2.554 14 S HA 0.742 5.206 4.470 -0.010 0.000 0.278 14 S C -0.992 173.606 174.600 -0.003 0.000 1.242 14 S CA -0.444 57.730 58.200 -0.043 0.000 1.051 14 S CB 1.065 64.276 63.200 0.019 0.000 0.986 14 S HN 0.592 nan 8.310 nan 0.000 0.502 15 V N 3.939 123.800 119.914 -0.088 0.000 2.604 15 V HA 0.486 4.600 4.120 -0.010 0.000 0.305 15 V C -0.459 175.625 176.094 -0.017 0.000 1.043 15 V CA -0.740 61.545 62.300 -0.024 0.000 0.888 15 V CB 2.158 33.933 31.823 -0.080 0.000 0.995 15 V HN 0.888 nan 8.190 nan 0.000 0.429 16 S N 5.939 121.645 115.700 0.010 0.000 2.461 16 S HA 0.646 5.111 4.470 -0.010 0.000 0.322 16 S C -0.531 174.071 174.600 0.002 0.000 1.063 16 S CA -0.406 57.797 58.200 0.004 0.000 1.120 16 S CB 0.418 63.627 63.200 0.015 0.000 0.968 16 S HN 0.489 nan 8.310 nan 0.000 0.467 17 L N 2.709 123.928 121.223 -0.008 0.000 2.329 17 L HA 0.402 4.736 4.340 -0.010 0.000 0.279 17 L C 0.418 177.285 176.870 -0.004 0.000 1.014 17 L CA -0.852 53.983 54.840 -0.007 0.000 0.814 17 L CB 1.749 43.797 42.059 -0.018 0.000 1.257 17 L HN 0.420 nan 8.230 nan 0.000 0.424 18 Q N 0.743 120.544 119.800 0.002 0.000 2.395 18 Q HA -0.097 4.237 4.340 -0.010 0.000 0.271 18 Q C 0.704 176.703 176.000 -0.002 0.000 1.026 18 Q CA -0.123 55.683 55.803 0.004 0.000 0.900 18 Q CB 1.038 29.783 28.738 0.012 0.000 1.266 18 Q HN 0.642 nan 8.270 nan 0.000 0.430 19 Q N 1.971 121.769 119.800 -0.003 0.000 2.112 19 Q HA -0.268 4.066 4.340 -0.010 0.000 0.206 19 Q C 1.808 177.804 176.000 -0.007 0.000 0.987 19 Q CA 2.494 58.293 55.803 -0.007 0.000 0.858 19 Q CB -0.282 28.452 28.738 -0.007 0.000 0.905 19 Q HN 0.854 nan 8.270 nan 0.000 0.420 20 N N -0.200 118.499 118.700 -0.003 0.000 2.166 20 N HA -0.191 4.543 4.740 -0.010 0.000 0.186 20 N C 1.767 177.277 175.510 -0.001 0.000 1.019 20 N CA 1.521 54.570 53.050 -0.001 0.000 0.856 20 N CB -0.640 37.849 38.487 0.004 0.000 0.993 20 N HN 0.380 nan 8.380 nan 0.000 0.426 21 L N -0.309 120.914 121.223 -0.000 0.000 2.109 21 L HA -0.042 4.292 4.340 -0.010 0.000 0.207 21 L C 2.457 179.317 176.870 -0.018 0.000 1.086 21 L CA 0.540 55.375 54.840 -0.007 0.000 0.760 21 L CB -0.313 41.743 42.059 -0.006 0.000 0.910 21 L HN 0.136 nan 8.230 nan 0.000 0.437 22 L N -0.094 121.118 121.223 -0.018 0.000 2.056 22 L HA -0.211 4.123 4.340 -0.010 0.000 0.207 22 L C 2.015 178.872 176.870 -0.022 0.000 1.078 22 L CA 1.833 56.659 54.840 -0.024 0.000 0.749 22 L CB -0.654 41.392 42.059 -0.023 0.000 0.901 22 L HN 0.190 nan 8.230 nan 0.000 0.433 23 D N -0.640 119.751 120.400 -0.016 0.000 2.117 23 D HA -0.212 4.422 4.640 -0.010 0.000 0.197 23 D C 2.075 178.367 176.300 -0.013 0.000 0.987 23 D CA 1.258 55.250 54.000 -0.013 0.000 0.829 23 D CB 0.074 40.869 40.800 -0.009 0.000 0.961 23 D HN 0.415 nan 8.370 nan 0.000 0.460 24 E N 0.432 120.624 120.200 -0.014 0.000 2.106 24 E HA -0.124 4.220 4.350 -0.010 0.000 0.192 24 E C 1.980 178.565 176.600 -0.025 0.000 0.984 24 E CA 0.380 56.771 56.400 -0.015 0.000 0.806 24 E CB -0.351 29.341 29.700 -0.013 0.000 0.750 24 E HN 0.148 nan 8.360 nan 0.000 0.458 25 L N 0.839 122.041 121.223 -0.035 0.000 2.012 25 L HA -0.176 4.158 4.340 -0.010 0.000 0.210 25 L C 1.515 178.359 176.870 -0.044 0.000 1.073 25 L CA 2.206 57.015 54.840 -0.052 0.000 0.748 25 L CB -0.614 41.409 42.059 -0.061 0.000 0.891 25 L HN 0.093 nan 8.230 nan 0.000 0.431 26 D N -0.419 119.964 120.400 -0.029 0.000 2.123 26 D HA -0.194 4.440 4.640 -0.010 0.000 0.196 26 D C 1.955 178.252 176.300 -0.005 0.000 0.992 26 D CA 1.699 55.689 54.000 -0.017 0.000 0.833 26 D CB -0.375 40.418 40.800 -0.013 0.000 0.954 26 D HN 0.548 nan 8.370 nan 0.000 0.455 27 N N -0.027 118.670 118.700 -0.005 0.000 2.166 27 N HA -0.156 4.578 4.740 -0.010 0.000 0.186 27 N C 1.823 177.339 175.510 0.011 0.000 1.019 27 N CA 0.590 53.642 53.050 0.003 0.000 0.856 27 N CB 0.092 38.580 38.487 0.001 0.000 0.993 27 N HN -0.057 nan 8.380 nan 0.000 0.426 28 R N 1.481 121.980 120.500 -0.000 0.000 2.090 28 R HA 0.091 4.425 4.340 -0.010 0.000 0.228 28 R C 1.722 178.048 176.300 0.044 0.000 1.110 28 R CA 0.932 57.036 56.100 0.007 0.000 0.973 28 R CB -0.512 29.771 30.300 -0.029 0.000 0.869 28 R HN 0.233 nan 8.270 nan 0.000 0.440 29 I N -0.025 120.560 120.570 0.025 0.000 2.163 29 I HA -0.303 3.861 4.170 -0.010 0.000 0.243 29 I C 2.045 178.241 176.117 0.132 0.000 1.085 29 I CA 1.540 62.896 61.300 0.094 0.000 1.347 29 I CB -0.227 37.799 38.000 0.043 0.000 1.044 29 I HN 0.142 nan 8.210 nan 0.000 0.408 30 I N 0.368 120.980 120.570 0.069 0.000 2.202 30 I HA -0.277 3.887 4.170 -0.010 0.000 0.242 30 I C 2.466 178.615 176.117 0.053 0.000 1.091 30 I CA 1.422 62.753 61.300 0.053 0.000 1.368 30 I CB -0.390 37.628 38.000 0.030 0.000 1.058 30 I HN 0.127 nan 8.210 nan 0.000 0.410 31 K N 0.566 120.998 120.400 0.053 0.000 2.097 31 K HA -0.136 4.178 4.320 -0.010 0.000 0.206 31 K C 1.147 177.783 176.600 0.060 0.000 1.049 31 K CA 1.335 57.649 56.287 0.046 0.000 0.933 31 K CB -0.199 32.323 32.500 0.037 0.000 0.717 31 K HN 0.267 nan 8.250 nan 0.000 0.442 32 N N -0.920 117.847 118.700 0.113 0.000 2.236 32 N HA 0.070 4.805 4.740 -0.010 0.000 0.196 32 N C 0.270 175.802 175.510 0.037 0.000 1.114 32 N CA 0.630 53.758 53.050 0.129 0.000 0.859 32 N CB 1.422 40.075 38.487 0.277 0.000 0.982 32 N HN 0.302 nan 8.380 nan 0.000 0.493 33 G N -0.118 108.702 108.800 0.035 0.000 2.137 33 G HA2 -0.302 3.652 3.960 -0.010 0.000 0.237 33 G HA3 -0.302 3.652 3.960 -0.010 0.000 0.237 33 G C -0.359 174.459 174.900 -0.137 0.000 1.002 33 G CA -0.219 44.845 45.100 -0.060 0.000 0.702 33 G HN 0.303 nan 8.290 nan 0.000 0.515 34 Y N 0.184 120.481 120.300 -0.006 0.000 2.299 34 Y HA 0.470 5.015 4.550 -0.009 0.000 0.335 34 Y C 1.848 177.744 175.900 -0.007 0.000 1.287 34 Y CA 0.635 58.731 58.100 -0.006 0.000 1.424 34 Y CB 1.358 39.813 38.460 -0.008 0.000 1.326 34 Y HN 0.056 nan 8.280 nan 0.000 0.567 35 S N -0.409 115.380 115.700 0.149 0.000 2.503 35 S HA 0.101 4.565 4.470 -0.010 0.000 0.215 35 S C -0.264 174.378 174.600 0.069 0.000 1.003 35 S CA 0.427 58.672 58.200 0.075 0.000 0.910 35 S CB -0.002 63.224 63.200 0.043 0.000 0.790 35 S HN 0.649 nan 8.310 nan 0.000 0.514 36 S N -0.378 115.376 115.700 0.089 0.000 2.587 36 S HA 0.479 4.943 4.470 -0.010 0.000 0.269 36 S C 0.017 174.626 174.600 0.015 0.000 1.154 36 S CA -0.978 57.246 58.200 0.039 0.000 0.824 36 S CB 1.152 64.366 63.200 0.023 0.000 1.118 36 S HN 0.067 nan 8.310 nan 0.000 0.462 37 R N 0.936 121.423 120.500 -0.021 0.000 2.081 37 R HA -0.029 4.305 4.340 -0.010 0.000 0.235 37 R C 2.221 178.478 176.300 -0.073 0.000 1.131 37 R CA 1.910 57.974 56.100 -0.059 0.000 0.960 37 R CB -0.738 29.523 30.300 -0.065 0.000 0.856 37 R HN 0.656 nan 8.270 nan 0.000 0.436 38 S N 0.681 116.347 115.700 -0.057 0.000 2.359 38 S HA -0.215 4.249 4.470 -0.010 0.000 0.224 38 S C 1.847 176.433 174.600 -0.024 0.000 1.035 38 S CA 1.399 59.563 58.200 -0.059 0.000 1.018 38 S CB -0.163 63.009 63.200 -0.048 0.000 0.876 38 S HN 0.407 nan 8.310 nan 0.000 0.448 39 E N 0.443 120.654 120.200 0.017 0.000 2.051 39 E HA -0.181 4.163 4.350 -0.010 0.000 0.192 39 E C 2.127 178.746 176.600 0.032 0.000 0.991 39 E CA 1.090 57.537 56.400 0.079 0.000 0.799 39 E CB -0.172 29.629 29.700 0.169 0.000 0.748 39 E HN 0.313 nan 8.360 nan 0.000 0.449 40 L N 0.562 121.708 121.223 -0.129 0.000 2.046 40 L HA -0.135 4.199 4.340 -0.010 0.000 0.208 40 L C 2.260 178.978 176.870 -0.253 0.000 1.077 40 L CA 1.373 55.921 54.840 -0.486 0.000 0.747 40 L CB -0.526 41.143 42.059 -0.651 0.000 0.896 40 L HN 0.048 nan 8.230 nan 0.000 0.432 41 V N -0.119 119.707 119.914 -0.147 0.000 2.358 41 V HA -0.264 3.850 4.120 -0.010 0.000 0.246 41 V C 2.765 178.846 176.094 -0.021 0.000 1.047 41 V CA 1.972 64.222 62.300 -0.085 0.000 1.035 41 V CB -0.757 31.020 31.823 -0.075 0.000 0.658 41 V HN 0.504 nan 8.190 nan 0.000 0.452 42 R N 0.152 120.655 120.500 0.003 0.000 2.091 42 R HA -0.209 4.125 4.340 -0.010 0.000 0.238 42 R C 2.010 178.338 176.300 0.046 0.000 1.136 42 R CA 2.216 58.347 56.100 0.051 0.000 0.959 42 R CB -0.309 30.026 30.300 0.059 0.000 0.856 42 R HN 0.510 nan 8.270 nan 0.000 0.437 43 D N -0.097 120.324 120.400 0.035 0.000 2.144 43 D HA -0.142 4.492 4.640 -0.010 0.000 0.200 43 D C 1.901 178.213 176.300 0.019 0.000 0.978 43 D CA 1.270 55.304 54.000 0.056 0.000 0.833 43 D CB -0.102 40.777 40.800 0.131 0.000 0.961 43 D HN 0.300 nan 8.370 nan 0.000 0.470 44 M N -0.041 119.540 119.600 -0.032 0.000 2.080 44 M HA -0.136 4.338 4.480 -0.010 0.000 0.260 44 M C 2.178 178.464 176.300 -0.022 0.000 1.068 44 M CA 1.190 56.463 55.300 -0.044 0.000 1.109 44 M CB -0.233 32.319 32.600 -0.079 0.000 1.342 44 M HN 0.014 nan 8.290 nan 0.000 0.405 45 I N -0.411 120.161 120.570 0.005 0.000 2.226 45 I HA -0.309 3.855 4.170 -0.010 0.000 0.245 45 I C 2.538 178.690 176.117 0.058 0.000 1.100 45 I CA 1.360 62.677 61.300 0.028 0.000 1.374 45 I CB -0.462 37.579 38.000 0.068 0.000 1.057 45 I HN 0.281 nan 8.210 nan 0.000 0.413 46 R N 0.716 121.253 120.500 0.060 0.000 2.091 46 R HA -0.191 4.144 4.340 -0.010 0.000 0.238 46 R C 2.157 178.501 176.300 0.073 0.000 1.136 46 R CA 1.571 57.714 56.100 0.071 0.000 0.959 46 R CB -0.354 29.984 30.300 0.063 0.000 0.856 46 R HN 0.502 nan 8.270 nan 0.000 0.437 47 E N 0.461 120.692 120.200 0.052 0.000 2.072 47 E HA -0.183 4.162 4.350 -0.010 0.000 0.191 47 E C 2.467 179.105 176.600 0.062 0.000 0.985 47 E CA 1.637 58.065 56.400 0.047 0.000 0.801 47 E CB -0.105 29.608 29.700 0.021 0.000 0.750 47 E HN 0.383 nan 8.360 nan 0.000 0.452 48 K N 1.404 121.825 120.400 0.035 0.000 2.026 48 K HA -0.092 4.222 4.320 -0.010 0.000 0.208 48 K C 1.962 178.762 176.600 0.334 0.000 1.048 48 K CA 1.350 57.651 56.287 0.022 0.000 0.929 48 K CB -1.220 31.149 32.500 -0.218 0.000 0.713 48 K HN 0.060 nan 8.250 nan 0.000 0.439 49 L N 0.631 122.051 121.223 0.329 0.000 2.265 49 L HA -0.116 4.218 4.340 -0.010 0.000 0.215 49 L C 2.482 179.481 176.870 0.216 0.000 1.117 49 L CA 0.518 55.578 54.840 0.366 0.000 0.782 49 L CB -0.201 41.990 42.059 0.220 0.000 0.914 49 L HN 0.211 nan 8.230 nan 0.000 0.441 50 V N -0.675 119.342 119.914 0.170 0.000 2.515 50 V HA -0.163 3.951 4.120 -0.010 0.000 0.250 50 V C 1.265 177.432 176.094 0.121 0.000 1.058 50 V CA 0.836 63.202 62.300 0.110 0.000 1.064 50 V CB -0.278 31.594 31.823 0.081 0.000 0.675 50 V HN 0.351 nan 8.190 nan 0.000 0.461 51 E N 0.246 120.571 120.200 0.208 0.000 2.383 51 E HA -0.006 4.338 4.350 -0.010 0.000 0.264 51 E C 0.480 177.158 176.600 0.131 0.000 1.050 51 E CA 0.408 56.936 56.400 0.213 0.000 0.896 51 E CB 1.130 31.023 29.700 0.322 0.000 0.982 51 E HN 0.295 nan 8.360 nan 0.000 0.424 52 D N 1.965 122.392 120.400 0.046 0.000 2.201 52 D HA 0.044 4.678 4.640 -0.010 0.000 0.209 52 D C -0.528 175.695 176.300 -0.129 0.000 0.961 52 D CA 0.672 54.633 54.000 -0.065 0.000 0.861 52 D CB 0.244 41.021 40.800 -0.038 0.000 0.997 52 D HN 0.419 nan 8.370 nan 0.000 0.486 53 N N 0.368 119.064 118.700 -0.006 0.000 2.569 53 N HA 0.183 4.917 4.740 -0.010 0.000 0.254 53 N C -1.045 174.579 175.510 0.190 0.000 1.004 53 N CA -0.652 52.404 53.050 0.009 0.000 0.904 53 N CB 0.712 39.207 38.487 0.012 0.000 1.165 53 N HN 0.034 nan 8.380 nan 0.000 0.513 54 W N 0.865 122.152 121.300 -0.023 0.000 2.129 54 W HA 0.376 5.029 4.660 -0.011 0.000 0.349 54 W C 1.412 177.913 176.519 -0.030 0.000 1.279 54 W CA -1.274 56.056 57.345 -0.025 0.000 1.306 54 W CB 0.028 29.474 29.460 -0.024 0.000 1.140 54 W HN 0.544 nan 8.180 nan 0.000 0.613 55 A N 0.976 123.909 122.820 0.189 0.000 1.877 55 A HA -0.130 4.184 4.320 -0.010 0.000 0.216 55 A C 1.793 179.415 177.584 0.064 0.000 1.186 55 A CA 2.037 54.121 52.037 0.078 0.000 0.620 55 A CB -1.215 17.796 19.000 0.019 0.000 0.822 55 A HN 0.701 nan 8.150 nan 0.000 0.443 56 E N -0.549 119.704 120.200 0.089 0.000 2.461 56 E HA 0.297 4.641 4.350 -0.010 0.000 0.196 56 E C 0.745 177.371 176.600 0.044 0.000 1.129 56 E CA 2.010 58.443 56.400 0.055 0.000 0.902 56 E CB -2.312 27.429 29.700 0.069 0.000 0.963 56 E HN 1.231 nan 8.360 nan 0.000 0.503 57 D N 0.569 121.002 120.400 0.055 0.000 3.310 57 D HA -0.259 4.375 4.640 -0.010 0.000 0.184 57 D C 0.390 176.678 176.300 -0.021 0.000 1.308 57 D CA 1.214 55.218 54.000 0.008 0.000 0.973 57 D CB -0.890 39.896 40.800 -0.024 0.000 0.557 57 D HN 0.718 nan 8.370 nan 0.000 0.585 58 N N 1.724 120.396 118.700 -0.047 0.000 2.524 58 N HA 0.493 5.227 4.740 -0.010 0.000 0.261 58 N C -2.961 172.490 175.510 -0.098 0.000 0.998 58 N CA -1.236 51.782 53.050 -0.053 0.000 0.915 58 N CB 1.549 40.011 38.487 -0.041 0.000 1.187 58 N HN 0.461 nan 8.380 nan 0.000 0.507 59 P HA 0.221 nan 4.420 nan 0.000 0.269 59 P C -0.723 176.366 177.300 -0.352 0.000 1.209 59 P CA -0.009 62.846 63.100 -0.409 0.000 0.776 59 P CB 0.604 31.896 31.700 -0.680 0.000 0.876 60 N N -0.390 118.074 118.700 -0.393 0.000 3.243 60 N HA 0.238 4.972 4.740 -0.010 0.000 0.280 60 N C -0.558 174.953 175.510 0.001 0.000 1.545 60 N CA -0.662 52.339 53.050 -0.081 0.000 0.854 60 N CB -0.080 38.397 38.487 -0.015 0.000 1.612 60 N HN -0.029 nan 8.380 nan 0.000 0.577 61 D N -0.956 119.526 120.400 0.137 0.000 2.340 61 D HA 0.064 4.698 4.640 -0.010 0.000 0.220 61 D C -0.519 175.823 176.300 0.071 0.000 1.039 61 D CA 0.365 54.457 54.000 0.154 0.000 0.866 61 D CB 0.002 40.887 40.800 0.142 0.000 0.913 61 D HN 0.441 nan 8.370 nan 0.000 0.523 62 E N -0.029 120.189 120.200 0.030 0.000 2.373 62 E HA 0.144 4.488 4.350 -0.010 0.000 0.267 62 E C 0.267 176.873 176.600 0.011 0.000 1.032 62 E CA -0.420 55.989 56.400 0.015 0.000 0.889 62 E CB 1.395 31.095 29.700 0.001 0.000 0.984 62 E HN 0.045 nan 8.360 nan 0.000 0.425 63 S N 1.663 117.372 115.700 0.016 0.000 2.548 63 S HA 0.336 4.801 4.470 -0.010 0.000 0.277 63 S C -0.493 174.112 174.600 0.008 0.000 1.315 63 S CA -0.361 57.850 58.200 0.018 0.000 1.050 63 S CB 0.078 63.293 63.200 0.026 0.000 0.918 63 S HN 0.424 nan 8.310 nan 0.000 0.497 64 K N 2.969 123.372 120.400 0.005 0.000 2.477 64 K HA 0.522 4.836 4.320 -0.010 0.000 0.255 64 K C -0.934 175.667 176.600 0.002 0.000 0.952 64 K CA -0.586 55.700 56.287 -0.002 0.000 0.826 64 K CB 1.990 34.481 32.500 -0.015 0.000 1.331 64 K HN 0.633 nan 8.250 nan 0.000 0.437 65 I N 1.451 122.021 120.570 -0.001 0.000 2.440 65 I HA 0.602 4.766 4.170 -0.010 0.000 0.294 65 I C -0.969 175.143 176.117 -0.009 0.000 0.995 65 I CA -0.018 61.279 61.300 -0.004 0.000 1.306 65 I CB 0.921 38.918 38.000 -0.004 0.000 1.407 65 I HN 0.799 nan 8.210 nan 0.000 0.501 66 A N 6.239 129.051 122.820 -0.013 0.000 2.587 66 A HA 0.793 5.107 4.320 -0.010 0.000 0.293 66 A C -1.708 175.867 177.584 -0.015 0.000 1.087 66 A CA -0.517 51.512 52.037 -0.013 0.000 0.692 66 A CB 1.865 20.858 19.000 -0.012 0.000 1.291 66 A HN 0.431 nan 8.150 nan 0.000 0.407 67 V N 1.176 121.083 119.914 -0.011 0.000 2.588 67 V HA 0.536 4.650 4.120 -0.010 0.000 0.304 67 V C -1.103 174.991 176.094 0.000 0.000 1.042 67 V CA -0.447 61.848 62.300 -0.009 0.000 0.877 67 V CB 1.477 33.296 31.823 -0.006 0.000 0.996 67 V HN 0.799 nan 8.190 nan 0.000 0.425 68 L N 5.856 127.080 121.223 0.001 0.000 2.296 68 L HA 0.670 5.004 4.340 -0.010 0.000 0.286 68 L C -0.451 176.439 176.870 0.033 0.000 1.023 68 L CA -0.007 54.844 54.840 0.019 0.000 0.812 68 L CB 1.767 43.831 42.059 0.009 0.000 1.223 68 L HN 0.470 nan 8.230 nan 0.000 0.421 69 V N 6.026 125.989 119.914 0.081 0.000 2.370 69 V HA 0.528 4.642 4.120 -0.010 0.000 0.283 69 V C -0.423 175.786 176.094 0.192 0.000 1.023 69 V CA -0.590 61.785 62.300 0.125 0.000 0.857 69 V CB 1.630 33.553 31.823 0.167 0.000 0.985 69 V HN 0.496 nan 8.190 nan 0.000 0.443 70 V N 6.634 126.592 119.914 0.072 0.000 2.487 70 V HA 0.533 4.647 4.120 -0.010 0.000 0.298 70 V C -0.243 175.779 176.094 -0.120 0.000 1.028 70 V CA -0.474 61.821 62.300 -0.008 0.000 0.860 70 V CB 2.002 33.827 31.823 0.004 0.000 0.991 70 V HN 0.664 nan 8.190 nan 0.000 0.427 71 I N 5.945 126.229 120.570 -0.476 0.000 2.377 71 I HA 0.610 4.774 4.170 -0.010 0.000 0.293 71 I C -0.787 175.207 176.117 -0.205 0.000 0.987 71 I CA -0.611 60.428 61.300 -0.435 0.000 1.185 71 I CB 1.511 39.068 38.000 -0.738 0.000 1.341 71 I HN 0.815 nan 8.210 nan 0.000 0.455 72 Y N 2.839 123.011 120.300 -0.214 0.000 2.597 72 Y HA 0.478 5.022 4.550 -0.009 0.000 0.340 72 Y C -0.940 174.911 175.900 -0.082 0.000 1.097 72 Y CA -1.556 56.462 58.100 -0.136 0.000 1.037 72 Y CB 0.875 39.276 38.460 -0.097 0.000 1.305 72 Y HN 0.403 nan 8.280 nan 0.000 0.463 73 D N 1.332 121.764 120.400 0.055 0.000 2.344 73 D HA 0.196 4.830 4.640 -0.010 0.000 0.253 73 D C 1.117 177.462 176.300 0.075 0.000 1.255 73 D CA 0.620 54.627 54.000 0.013 0.000 0.894 73 D CB 1.305 42.128 40.800 0.039 0.000 1.067 73 D HN 0.933 nan 8.370 nan 0.000 0.492 74 G N 2.744 111.500 108.800 -0.073 0.000 2.509 74 G HA2 -0.117 3.837 3.960 -0.010 0.000 0.218 74 G HA3 -0.117 3.837 3.960 -0.010 0.000 0.218 74 G C 1.251 176.209 174.900 0.097 0.000 1.124 74 G CA 0.402 45.509 45.100 0.011 0.000 0.776 74 G HN 0.565 nan 8.290 nan 0.000 0.547 75 G N -0.785 108.064 108.800 0.082 0.000 2.985 75 G HA2 0.138 4.092 3.960 -0.010 0.000 0.209 75 G HA3 0.138 4.092 3.960 -0.010 0.000 0.209 75 G C 0.740 175.681 174.900 0.069 0.000 1.165 75 G CA -0.189 44.957 45.100 0.077 0.000 0.776 75 G HN 0.457 nan 8.290 nan 0.000 0.541 76 Q N 1.193 121.043 119.800 0.083 0.000 2.324 76 Q HA 0.294 4.628 4.340 -0.010 0.000 0.257 76 Q C 0.677 176.712 176.000 0.059 0.000 1.080 76 Q CA -0.501 55.342 55.803 0.066 0.000 0.907 76 Q CB 0.231 29.014 28.738 0.074 0.000 1.274 76 Q HN 0.341 nan 8.270 nan 0.000 0.434 77 R N 3.305 123.829 120.500 0.041 0.000 2.585 77 R HA -0.101 4.233 4.340 -0.010 0.000 0.275 77 R C -0.164 176.150 176.300 0.022 0.000 1.018 77 R CA 0.604 56.722 56.100 0.031 0.000 1.072 77 R CB 0.332 30.645 30.300 0.022 0.000 0.953 77 R HN 0.823 nan 8.270 nan 0.000 0.419 78 E N 1.699 121.909 120.200 0.017 0.000 3.799 78 E HA -0.286 4.058 4.350 -0.010 0.000 0.320 78 E C 0.859 177.455 176.600 -0.006 0.000 0.760 78 E CA 1.150 57.552 56.400 0.003 0.000 1.153 78 E CB -1.235 28.464 29.700 -0.001 0.000 1.589 78 E HN 0.628 nan 8.360 nan 0.000 0.448 79 L N 1.735 122.960 121.223 0.003 0.000 2.046 79 L HA -0.071 4.263 4.340 -0.010 0.000 0.208 79 L C 1.919 178.741 176.870 -0.081 0.000 1.077 79 L CA 2.801 57.625 54.840 -0.026 0.000 0.747 79 L CB -0.641 41.423 42.059 0.008 0.000 0.896 79 L HN 0.144 nan 8.230 nan 0.000 0.432 80 N N -0.857 117.806 118.700 -0.063 0.000 2.166 80 N HA -0.255 4.479 4.740 -0.010 0.000 0.186 80 N C 1.925 177.403 175.510 -0.053 0.000 1.019 80 N CA 1.363 54.361 53.050 -0.086 0.000 0.856 80 N CB -0.166 38.306 38.487 -0.024 0.000 0.993 80 N HN 0.470 nan 8.380 nan 0.000 0.426 81 Q N 0.769 120.547 119.800 -0.036 0.000 2.096 81 Q HA -0.039 4.295 4.340 -0.010 0.000 0.204 81 Q C 1.879 177.858 176.000 -0.035 0.000 0.982 81 Q CA 1.617 57.399 55.803 -0.034 0.000 0.850 81 Q CB -0.098 28.623 28.738 -0.029 0.000 0.901 81 Q HN 0.362 nan 8.270 nan 0.000 0.422 82 R N -0.813 119.665 120.500 -0.037 0.000 2.096 82 R HA -0.075 4.260 4.340 -0.010 0.000 0.235 82 R C 2.405 178.684 176.300 -0.035 0.000 1.127 82 R CA 1.744 57.825 56.100 -0.033 0.000 0.968 82 R CB -0.305 29.975 30.300 -0.033 0.000 0.861 82 R HN 0.387 nan 8.270 nan 0.000 0.440 83 M N 0.108 119.672 119.600 -0.061 0.000 2.175 83 M HA -0.121 4.353 4.480 -0.010 0.000 0.264 83 M C 2.247 178.545 176.300 -0.004 0.000 1.063 83 M CA 1.544 56.807 55.300 -0.062 0.000 1.119 83 M CB -0.230 32.285 32.600 -0.141 0.000 1.377 83 M HN 0.121 nan 8.290 nan 0.000 0.415 84 I N 0.376 120.953 120.570 0.013 0.000 2.179 84 I HA -0.314 3.850 4.170 -0.010 0.000 0.242 84 I C 1.883 178.053 176.117 0.088 0.000 1.088 84 I CA 1.209 62.555 61.300 0.077 0.000 1.357 84 I CB -0.524 37.489 38.000 0.022 0.000 1.051 84 I HN 0.246 nan 8.210 nan 0.000 0.409 85 D N 0.963 121.371 120.400 0.015 0.000 2.104 85 D HA -0.173 4.461 4.640 -0.010 0.000 0.194 85 D C 2.219 178.552 176.300 0.056 0.000 0.994 85 D CA 1.462 55.471 54.000 0.015 0.000 0.830 85 D CB -0.257 40.538 40.800 -0.008 0.000 0.959 85 D HN 0.326 nan 8.370 nan 0.000 0.452 86 I N 0.621 121.214 120.570 0.039 0.000 2.226 86 I HA -0.279 3.885 4.170 -0.010 0.000 0.245 86 I C 2.426 178.576 176.117 0.054 0.000 1.100 86 I CA 1.149 62.470 61.300 0.036 0.000 1.374 86 I CB -0.135 37.873 38.000 0.013 0.000 1.057 86 I HN -0.005 nan 8.210 nan 0.000 0.413 87 Q N -0.561 119.280 119.800 0.069 0.000 2.123 87 Q HA -0.174 4.160 4.340 -0.010 0.000 0.199 87 Q C 2.170 178.202 176.000 0.053 0.000 0.966 87 Q CA 1.079 56.913 55.803 0.052 0.000 0.845 87 Q CB -0.110 28.653 28.738 0.042 0.000 0.907 87 Q HN 0.611 nan 8.270 nan 0.000 0.439 88 H N -0.564 118.514 119.070 0.013 0.000 2.423 88 H HA 0.007 4.559 4.556 -0.008 0.000 0.297 88 H C 1.854 177.194 175.328 0.020 0.000 1.075 88 H CA 1.104 57.163 56.048 0.019 0.000 1.342 88 H CB 0.312 30.083 29.762 0.015 0.000 1.395 88 H HN 0.278 nan 8.280 nan 0.000 0.530 89 A N 0.677 123.575 122.820 0.130 0.000 2.067 89 A HA -0.038 4.276 4.320 -0.010 0.000 0.217 89 A C 1.612 179.227 177.584 0.052 0.000 1.156 89 A CA 0.184 52.267 52.037 0.076 0.000 0.683 89 A CB -0.147 18.887 19.000 0.057 0.000 0.808 89 A HN 0.205 nan 8.150 nan 0.000 0.455 90 S N -0.438 115.289 115.700 0.046 0.000 2.558 90 S HA 0.299 4.764 4.470 -0.010 0.000 0.288 90 S C 1.429 176.051 174.600 0.036 0.000 1.318 90 S CA 0.137 58.359 58.200 0.037 0.000 1.056 90 S CB 0.970 64.188 63.200 0.030 0.000 0.853 90 S HN 0.520 nan 8.310 nan 0.000 0.505 91 G N 2.700 111.524 108.800 0.039 0.000 2.598 91 G HA2 0.034 3.988 3.960 -0.010 0.000 0.215 91 G HA3 0.034 3.988 3.960 -0.010 0.000 0.215 91 G C 0.752 175.681 174.900 0.049 0.000 1.131 91 G CA 0.708 45.832 45.100 0.040 0.000 0.785 91 G HN 0.922 nan 8.290 nan 0.000 0.539 92 T N -2.716 111.870 114.554 0.052 0.000 2.802 92 T HA 0.161 4.505 4.350 -0.010 0.000 0.305 92 T C -0.074 174.687 174.700 0.102 0.000 1.053 92 T CA -0.555 61.584 62.100 0.064 0.000 1.058 92 T CB 1.017 69.910 68.868 0.041 0.000 0.988 92 T HN 0.264 nan 8.240 nan 0.000 0.539 93 H N 0.863 119.926 119.070 -0.012 0.000 2.690 93 H HA 0.446 5.003 4.556 0.002 0.000 0.289 93 H C -0.897 174.415 175.328 -0.028 0.000 1.089 93 H CA -0.954 55.080 56.048 -0.023 0.000 1.299 93 H CB 0.546 30.299 29.762 -0.016 0.000 1.405 93 H HN 0.407 nan 8.280 nan 0.000 0.463 94 V N 8.070 127.914 119.914 -0.116 0.000 2.427 94 V HA -0.040 4.074 4.120 -0.010 0.000 0.268 94 V C 1.396 177.288 176.094 -0.336 0.000 1.046 94 V CA -0.038 62.150 62.300 -0.187 0.000 0.970 94 V CB 1.043 32.801 31.823 -0.108 0.000 1.001 94 V HN 0.848 nan 8.190 nan 0.000 0.476 95 L N 4.252 125.278 121.223 -0.330 0.000 2.095 95 L HA 0.116 4.451 4.340 -0.010 0.000 0.204 95 L C 0.883 177.662 176.870 -0.152 0.000 1.080 95 L CA 0.985 55.640 54.840 -0.308 0.000 0.759 95 L CB 0.090 42.017 42.059 -0.221 0.000 0.914 95 L HN 0.897 nan 8.230 nan 0.000 0.439 96 C N -3.652 115.585 119.300 -0.105 0.000 3.275 96 C HA 0.576 5.030 4.460 -0.010 0.000 0.345 96 C C -0.478 174.489 174.990 -0.037 0.000 1.257 96 C CA -0.938 58.050 59.018 -0.051 0.000 1.203 96 C CB 1.315 29.037 27.740 -0.030 0.000 1.492 96 C HN 0.070 nan 8.230 nan 0.000 0.484 97 T N 1.915 116.467 114.554 -0.004 0.000 2.881 97 T HA 0.743 5.087 4.350 -0.010 0.000 0.290 97 T C -0.524 174.194 174.700 0.031 0.000 1.000 97 T CA -0.176 61.913 62.100 -0.018 0.000 0.978 97 T CB 1.835 70.700 68.868 -0.005 0.000 0.997 97 T HN 0.918 nan 8.240 nan 0.000 0.443 98 T N 3.643 118.181 114.554 -0.027 0.000 2.812 98 T HA 0.456 4.801 4.350 -0.010 0.000 0.282 98 T C -0.773 173.920 174.700 -0.012 0.000 0.990 98 T CA -0.728 61.400 62.100 0.047 0.000 0.960 98 T CB 0.689 69.573 68.868 0.027 0.000 0.948 98 T HN 0.546 nan 8.240 nan 0.000 0.438 99 H N 2.627 121.721 119.070 0.040 0.000 2.495 99 H HA 0.668 5.218 4.556 -0.010 0.000 0.348 99 H C -0.202 175.135 175.328 0.016 0.000 1.113 99 H CA -0.779 55.292 56.048 0.038 0.000 1.195 99 H CB 2.169 31.965 29.762 0.056 0.000 1.521 99 H HN 0.589 nan 8.280 nan 0.000 0.509 100 I N -1.361 119.261 120.570 0.087 0.000 3.042 100 I HA 0.414 4.578 4.170 -0.010 0.000 0.310 100 I C -0.852 175.239 176.117 -0.044 0.000 1.117 100 I CA -1.151 60.187 61.300 0.064 0.000 1.003 100 I CB 2.280 40.311 38.000 0.051 0.000 1.228 100 I HN 0.405 nan 8.210 nan 0.000 0.443 101 H N 2.699 121.757 119.070 -0.020 0.000 2.562 101 H HA 0.458 5.008 4.556 -0.010 0.000 0.314 101 H C 0.360 175.653 175.328 -0.058 0.000 1.079 101 H CA -0.256 55.756 56.048 -0.059 0.000 1.349 101 H CB 1.924 31.652 29.762 -0.057 0.000 1.432 101 H HN 0.641 nan 8.280 nan 0.000 0.479 102 M N 1.376 120.976 119.600 0.000 0.000 2.299 102 M HA 0.040 4.515 4.480 -0.010 0.000 0.264 102 M C -0.093 176.209 176.300 0.002 0.000 1.095 102 M CA 1.190 56.488 55.300 -0.004 0.000 1.165 102 M CB 0.328 32.910 32.600 -0.030 0.000 1.349 102 M HN 0.738 nan 8.290 nan 0.000 0.446 103 D N -2.528 117.864 120.400 -0.014 0.000 3.158 103 D HA 0.291 4.926 4.640 -0.010 0.000 0.314 103 D C 0.656 176.868 176.300 -0.146 0.000 1.308 103 D CA 0.053 54.004 54.000 -0.081 0.000 1.001 103 D CB 0.071 40.817 40.800 -0.091 0.000 1.389 103 D HN -0.077 nan 8.370 nan 0.000 0.595 104 E N -1.262 118.719 120.200 -0.364 0.000 2.274 104 E HA -0.043 4.301 4.350 -0.010 0.000 0.194 104 E C 1.432 177.868 176.600 -0.273 0.000 0.996 104 E CA 2.077 58.274 56.400 -0.337 0.000 0.840 104 E CB -1.130 28.352 29.700 -0.364 0.000 0.772 104 E HN 0.678 nan 8.360 nan 0.000 0.491 105 H N -1.765 117.309 119.070 0.006 0.000 2.501 105 H HA 0.301 4.851 4.556 -0.010 0.000 0.281 105 H C 0.661 175.941 175.328 -0.080 0.000 0.988 105 H CA -0.056 55.981 56.048 -0.018 0.000 1.232 105 H CB -0.008 29.741 29.762 -0.022 0.000 1.455 105 H HN 0.123 nan 8.280 nan 0.000 0.501 106 N N 0.997 119.768 118.700 0.119 0.000 2.518 106 N HA 0.247 4.981 4.740 -0.010 0.000 0.283 106 N C -0.805 174.548 175.510 -0.260 0.000 1.119 106 N CA -0.047 52.951 53.050 -0.087 0.000 0.983 106 N CB 1.504 39.973 38.487 -0.031 0.000 1.139 106 N HN 0.247 nan 8.380 nan 0.000 0.465 107 C N 1.556 120.524 119.300 -0.553 0.000 2.614 107 C HA 0.607 5.061 4.460 -0.010 0.000 0.320 107 C C 0.143 174.821 174.990 -0.520 0.000 1.200 107 C CA -0.829 57.786 59.018 -0.672 0.000 1.700 107 C CB 1.351 28.433 27.740 -1.095 0.000 2.275 107 C HN 0.616 nan 8.230 nan 0.000 0.492 108 L N 2.720 123.782 121.223 -0.267 0.000 2.362 108 L HA 0.638 4.972 4.340 -0.010 0.000 0.275 108 L C -0.407 176.437 176.870 -0.043 0.000 0.998 108 L CA 0.041 54.806 54.840 -0.125 0.000 0.820 108 L CB 1.228 43.242 42.059 -0.073 0.000 1.270 108 L HN 0.929 nan 8.230 nan 0.000 0.415 109 E N 2.335 122.530 120.200 -0.009 0.000 2.256 109 E HA 0.610 4.954 4.350 -0.010 0.000 0.267 109 E C -1.369 175.180 176.600 -0.086 0.000 0.892 109 E CA -0.818 55.503 56.400 -0.130 0.000 0.775 109 E CB 2.040 31.506 29.700 -0.389 0.000 1.207 109 E HN 0.511 nan 8.360 nan 0.000 0.420 110 T N 0.583 115.081 114.554 -0.094 0.000 2.807 110 T HA 0.603 4.947 4.350 -0.010 0.000 0.279 110 T C -0.091 174.567 174.700 -0.072 0.000 0.993 110 T CA -0.801 61.269 62.100 -0.051 0.000 0.970 110 T CB 0.449 69.304 68.868 -0.021 0.000 0.950 110 T HN 0.470 nan 8.240 nan 0.000 0.441 111 I N 3.648 124.185 120.570 -0.054 0.000 2.389 111 I HA 0.429 4.593 4.170 -0.010 0.000 0.288 111 I C -0.345 175.746 176.117 -0.044 0.000 0.999 111 I CA -1.054 60.212 61.300 -0.056 0.000 1.129 111 I CB 1.524 39.492 38.000 -0.053 0.000 1.288 111 I HN 0.554 nan 8.210 nan 0.000 0.444 112 I N 7.676 128.215 120.570 -0.052 0.000 2.336 112 I HA 0.520 4.684 4.170 -0.010 0.000 0.292 112 I C -0.370 175.700 176.117 -0.078 0.000 0.991 112 I CA -0.610 60.658 61.300 -0.053 0.000 1.227 112 I CB 1.369 39.339 38.000 -0.050 0.000 1.366 112 I HN 0.471 nan 8.210 nan 0.000 0.466 113 L N 3.673 124.857 121.223 -0.065 0.000 2.600 113 L HA 0.678 5.012 4.340 -0.010 0.000 0.257 113 L C -1.483 175.363 176.870 -0.040 0.000 1.048 113 L CA -0.843 53.953 54.840 -0.074 0.000 0.869 113 L CB 2.068 44.098 42.059 -0.047 0.000 1.482 113 L HN 0.459 nan 8.230 nan 0.000 0.408 114 Q N -0.176 119.616 119.800 -0.014 0.000 2.347 114 Q HA 0.839 5.173 4.340 -0.010 0.000 0.271 114 Q C -0.687 175.343 176.000 0.051 0.000 1.064 114 Q CA -0.606 55.215 55.803 0.029 0.000 0.800 114 Q CB 2.702 31.480 28.738 0.068 0.000 1.304 114 Q HN 1.107 nan 8.270 nan 0.000 0.438 115 G N 1.299 110.122 108.800 0.038 0.000 2.342 115 G HA2 0.220 4.175 3.960 -0.010 0.000 0.297 115 G HA3 0.220 4.175 3.960 -0.010 0.000 0.297 115 G C -1.610 173.308 174.900 0.030 0.000 1.313 115 G CA -0.884 44.242 45.100 0.044 0.000 0.830 115 G HN 0.663 nan 8.290 nan 0.000 0.506 116 N N -0.897 117.830 118.700 0.046 0.000 2.379 116 N HA 0.393 5.127 4.740 -0.010 0.000 0.260 116 N C 1.349 176.840 175.510 -0.032 0.000 1.254 116 N CA 0.413 53.479 53.050 0.026 0.000 0.958 116 N CB 0.905 39.450 38.487 0.097 0.000 1.208 116 N HN 0.292 nan 8.380 nan 0.000 0.532 117 S N -0.839 114.758 115.700 -0.171 0.000 2.370 117 S HA -0.084 4.380 4.470 -0.010 0.000 0.226 117 S C 1.420 175.872 174.600 -0.247 0.000 1.033 117 S CA 1.135 59.164 58.200 -0.285 0.000 1.011 117 S CB -0.771 62.125 63.200 -0.507 0.000 0.852 117 S HN 0.528 nan 8.310 nan 0.000 0.457 118 F N 1.717 121.675 119.950 0.013 0.000 2.113 118 F HA -0.036 4.484 4.527 -0.012 0.000 0.297 118 F C 2.544 178.352 175.800 0.013 0.000 1.103 118 F CA 0.885 58.893 58.000 0.013 0.000 1.248 118 F CB -0.510 38.496 39.000 0.011 0.000 0.999 118 F HN 0.184 nan 8.300 nan 0.000 0.475 119 E N 0.676 120.993 120.200 0.196 0.000 2.077 119 E HA -0.178 4.167 4.350 -0.010 0.000 0.193 119 E C 2.241 178.882 176.600 0.067 0.000 0.989 119 E CA 1.387 57.855 56.400 0.114 0.000 0.800 119 E CB -0.278 29.479 29.700 0.094 0.000 0.746 119 E HN 0.432 nan 8.360 nan 0.000 0.452 120 I N 1.115 121.709 120.570 0.041 0.000 2.252 120 I HA -0.297 3.867 4.170 -0.010 0.000 0.245 120 I C 2.812 178.941 176.117 0.020 0.000 1.102 120 I CA 1.137 62.448 61.300 0.018 0.000 1.385 120 I CB -0.245 37.752 38.000 -0.004 0.000 1.064 120 I HN 0.156 nan 8.210 nan 0.000 0.414 121 Q N 1.169 120.982 119.800 0.022 0.000 2.096 121 Q HA -0.249 4.085 4.340 -0.010 0.000 0.204 121 Q C 2.392 178.419 176.000 0.045 0.000 0.982 121 Q CA 1.669 57.489 55.803 0.030 0.000 0.850 121 Q CB 0.008 28.767 28.738 0.036 0.000 0.901 121 Q HN 0.378 nan 8.270 nan 0.000 0.422 122 R N 0.114 120.652 120.500 0.062 0.000 2.081 122 R HA -0.126 4.208 4.340 -0.010 0.000 0.235 122 R C 2.491 178.814 176.300 0.039 0.000 1.131 122 R CA 1.421 57.555 56.100 0.056 0.000 0.960 122 R CB -0.385 29.953 30.300 0.064 0.000 0.856 122 R HN 0.369 nan 8.270 nan 0.000 0.436 123 L N 0.783 122.027 121.223 0.034 0.000 1.989 123 L HA -0.267 4.068 4.340 -0.010 0.000 0.211 123 L C 2.731 179.612 176.870 0.019 0.000 1.071 123 L CA 1.560 56.414 54.840 0.023 0.000 0.749 123 L CB -0.348 41.721 42.059 0.018 0.000 0.890 123 L HN 0.316 nan 8.230 nan 0.000 0.431 124 Q N 0.229 120.042 119.800 0.021 0.000 2.061 124 Q HA -0.241 4.093 4.340 -0.010 0.000 0.204 124 Q C 2.245 178.262 176.000 0.027 0.000 0.984 124 Q CA 2.146 57.963 55.803 0.024 0.000 0.846 124 Q CB -0.362 28.390 28.738 0.023 0.000 0.902 124 Q HN 0.635 nan 8.270 nan 0.000 0.421 125 L N 0.366 121.606 121.223 0.028 0.000 2.093 125 L HA -0.167 4.167 4.340 -0.010 0.000 0.208 125 L C 2.450 179.335 176.870 0.024 0.000 1.085 125 L CA 1.257 56.114 54.840 0.029 0.000 0.755 125 L CB -0.345 41.733 42.059 0.032 0.000 0.904 125 L HN 0.239 nan 8.230 nan 0.000 0.435 126 E N 0.340 120.553 120.200 0.021 0.000 2.051 126 E HA -0.205 4.139 4.350 -0.010 0.000 0.192 126 E C 2.288 178.892 176.600 0.007 0.000 0.991 126 E CA 1.237 57.646 56.400 0.015 0.000 0.799 126 E CB -0.046 29.663 29.700 0.015 0.000 0.748 126 E HN 0.449 nan 8.360 nan 0.000 0.449 127 I N 0.712 121.284 120.570 0.003 0.000 2.252 127 I HA -0.156 4.009 4.170 -0.010 0.000 0.245 127 I C 2.556 178.673 176.117 0.001 0.000 1.102 127 I CA 1.094 62.387 61.300 -0.011 0.000 1.385 127 I CB -0.619 37.369 38.000 -0.021 0.000 1.064 127 I HN 0.186 nan 8.210 nan 0.000 0.414 128 G N 0.536 109.349 108.800 0.022 0.000 2.462 128 G HA2 -0.202 3.752 3.960 -0.010 0.000 0.220 128 G HA3 -0.202 3.752 3.960 -0.010 0.000 0.220 128 G C 1.596 176.514 174.900 0.031 0.000 1.121 128 G CA 0.864 45.988 45.100 0.040 0.000 0.758 128 G HN 0.527 nan 8.290 nan 0.000 0.559 129 G N -0.103 108.709 108.800 0.021 0.000 2.813 129 G HA2 0.273 4.227 3.960 -0.010 0.000 0.209 129 G HA3 0.273 4.227 3.960 -0.010 0.000 0.209 129 G C 0.645 175.552 174.900 0.012 0.000 1.150 129 G CA -0.475 44.635 45.100 0.018 0.000 0.785 129 G HN 0.379 nan 8.290 nan 0.000 0.535 130 L N 0.921 122.146 121.223 0.004 0.000 2.416 130 L HA 0.243 4.577 4.340 -0.010 0.000 0.272 130 L C 1.106 177.979 176.870 0.005 0.000 1.161 130 L CA -0.728 54.111 54.840 -0.002 0.000 0.845 130 L CB 0.729 42.776 42.059 -0.019 0.000 1.119 130 L HN 0.086 nan 8.230 nan 0.000 0.464 131 R N 2.202 122.706 120.500 0.007 0.000 2.502 131 R HA 0.174 4.509 4.340 -0.010 0.000 0.292 131 R C 0.982 177.292 176.300 0.018 0.000 0.998 131 R CA 1.122 57.229 56.100 0.011 0.000 1.056 131 R CB 0.128 30.433 30.300 0.010 0.000 0.939 131 R HN 0.928 nan 8.270 nan 0.000 0.411 132 G N 2.449 111.263 108.800 0.024 0.000 2.232 132 G HA2 -0.250 3.705 3.960 -0.010 0.000 0.226 132 G HA3 -0.250 3.705 3.960 -0.010 0.000 0.226 132 G C -0.219 174.717 174.900 0.060 0.000 0.996 132 G CA -0.054 45.071 45.100 0.043 0.000 0.626 132 G HN 0.547 nan 8.290 nan 0.000 0.509 133 V N 2.873 122.810 119.914 0.038 0.000 2.432 133 V HA 0.344 4.458 4.120 -0.010 0.000 0.271 133 V C 1.423 177.518 176.094 0.002 0.000 1.046 133 V CA -0.009 62.309 62.300 0.030 0.000 0.945 133 V CB 1.524 33.351 31.823 0.007 0.000 0.992 133 V HN 0.236 nan 8.190 nan 0.000 0.471 134 K N 4.606 124.969 120.400 -0.061 0.000 2.076 134 K HA 0.140 4.454 4.320 -0.010 0.000 0.204 134 K C 0.177 176.802 176.600 0.042 0.000 1.051 134 K CA 1.122 57.370 56.287 -0.065 0.000 0.949 134 K CB 0.038 32.436 32.500 -0.170 0.000 0.726 134 K HN 0.694 nan 8.250 nan 0.000 0.443 135 F N -2.489 117.479 119.950 0.029 0.000 2.770 135 F HA 0.623 5.143 4.527 -0.010 0.000 0.313 135 F C -2.026 173.785 175.800 0.018 0.000 1.154 135 F CA -2.120 55.889 58.000 0.015 0.000 0.923 135 F CB 0.929 39.931 39.000 0.003 0.000 1.301 135 F HN -0.175 nan 8.300 nan 0.000 0.449 136 A N 2.139 125.205 122.820 0.411 0.000 2.522 136 A HA 0.681 4.995 4.320 -0.010 0.000 0.285 136 A C -1.326 176.382 177.584 0.207 0.000 1.198 136 A CA -0.790 51.408 52.037 0.269 0.000 0.742 136 A CB 0.675 19.744 19.000 0.115 0.000 1.176 136 A HN 0.685 nan 8.150 nan 0.000 0.444 137 K N 1.483 122.013 120.400 0.217 0.000 2.213 137 K HA 0.555 4.870 4.320 -0.010 0.000 0.270 137 K C -1.056 175.562 176.600 0.031 0.000 1.002 137 K CA -0.655 55.655 56.287 0.038 0.000 0.868 137 K CB 2.178 34.611 32.500 -0.112 0.000 1.093 137 K HN 0.539 nan 8.250 nan 0.000 0.454 138 L N 2.013 123.236 121.223 0.001 0.000 2.309 138 L HA 0.400 4.734 4.340 -0.010 0.000 0.282 138 L C -0.846 176.017 176.870 -0.011 0.000 1.036 138 L CA 0.302 55.142 54.840 0.000 0.000 0.806 138 L CB 1.889 43.947 42.059 -0.002 0.000 1.220 138 L HN 0.520 nan 8.230 nan 0.000 0.429 139 T N 4.739 119.288 114.554 -0.007 0.000 2.809 139 T HA 0.474 4.818 4.350 -0.010 0.000 0.284 139 T C -0.588 174.106 174.700 -0.010 0.000 0.992 139 T CA -0.666 61.428 62.100 -0.010 0.000 0.957 139 T CB 0.927 69.791 68.868 -0.008 0.000 0.942 139 T HN 0.475 nan 8.240 nan 0.000 0.439 140 K N 1.740 122.133 120.400 -0.011 0.000 2.207 140 K HA 0.772 5.087 4.320 -0.010 0.000 0.255 140 K C -0.771 175.823 176.600 -0.011 0.000 0.941 140 K CA -0.882 55.397 56.287 -0.013 0.000 0.825 140 K CB 2.129 34.618 32.500 -0.018 0.000 1.119 140 K HN 0.616 nan 8.250 nan 0.000 0.430 141 A N 2.246 125.060 122.820 -0.010 0.000 2.285 141 A HA 0.636 4.950 4.320 -0.010 0.000 0.310 141 A C -0.525 177.054 177.584 -0.009 0.000 1.266 141 A CA -0.340 51.692 52.037 -0.008 0.000 0.832 141 A CB 0.562 19.559 19.000 -0.006 0.000 1.163 141 A HN 0.677 nan 8.150 nan 0.000 0.499 142 S N 0.000 115.695 115.700 -0.009 0.000 2.498 142 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 142 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 142 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 142 S HN 0.000 nan 8.310 nan 0.000 0.517