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 2q4d_1_B DATA FIRST_RESID 8 DATA SEQUENCE RFRKICVFCG SHSGHREVFS DAAIELGNEL VKRKIDLVYG GGSVGLXGLI DATA SEQUENCE SRRVYEGGLH VLGIIPKALX PIEISGETVG DVRVVADXHE RKAAXAQEAE DATA SEQUENCE AFIALPGGYG TXEELLEXIT WSQLGIHKKT VGLLNVDGYY NNLLALFDTG DATA SEQUENCE VEEGFIKPGA RNIVVSAPTA KELXEKXEEY T 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.075 176.300 -0.375 0.000 0.893 8 R CA 0.000 55.870 56.100 -0.384 0.000 0.921 8 R CB 0.000 30.196 30.300 -0.173 0.000 0.687 9 F N 3.239 123.169 119.950 -0.035 0.000 2.382 9 F HA 0.461 4.989 4.527 0.001 0.000 0.331 9 F C 1.657 177.433 175.800 -0.039 0.000 1.121 9 F CA -0.394 57.577 58.000 -0.048 0.000 1.183 9 F CB 1.120 40.081 39.000 -0.065 0.000 1.207 9 F HN 0.431 nan 8.300 nan 0.000 0.555 10 R N 0.537 121.134 120.500 0.163 0.000 2.307 10 R HA 0.214 4.554 4.340 0.001 0.000 0.200 10 R C -0.569 175.769 176.300 0.063 0.000 0.893 10 R CA 0.084 56.232 56.100 0.080 0.000 1.042 10 R CB 0.420 30.748 30.300 0.046 0.000 1.059 10 R HN 0.656 nan 8.270 nan 0.000 0.530 11 K N 0.163 120.596 120.400 0.054 0.000 2.660 11 K HA 0.386 4.707 4.320 0.001 0.000 0.285 11 K C -1.444 175.091 176.600 -0.108 0.000 0.997 11 K CA -0.722 55.562 56.287 -0.005 0.000 0.861 11 K CB 1.363 33.869 32.500 0.010 0.000 1.469 11 K HN -0.148 nan 8.250 nan 0.000 0.395 12 I N 0.294 120.776 120.570 -0.147 0.000 2.894 12 I HA 0.338 4.508 4.170 0.001 0.000 0.302 12 I C -1.051 174.951 176.117 -0.191 0.000 1.188 12 I CA -1.173 59.957 61.300 -0.283 0.000 1.014 12 I CB 2.432 40.215 38.000 -0.361 0.000 1.242 12 I HN 0.829 nan 8.210 nan 0.000 0.430 13 C N 6.000 125.150 119.300 -0.251 0.000 2.288 13 C HA 0.528 4.988 4.460 0.001 0.000 0.328 13 C C 0.166 174.887 174.990 -0.449 0.000 1.071 13 C CA -0.428 58.483 59.018 -0.178 0.000 1.594 13 C CB -1.059 26.680 27.740 -0.000 0.000 1.700 13 C HN 0.476 nan 8.230 nan 0.000 0.436 14 V N 5.693 125.449 119.914 -0.263 0.000 2.673 14 V HA 0.150 4.271 4.120 0.001 0.000 0.303 14 V C -0.003 175.994 176.094 -0.162 0.000 1.046 14 V CA 0.703 62.858 62.300 -0.241 0.000 1.126 14 V CB 0.138 31.916 31.823 -0.076 0.000 0.934 14 V HN 0.649 nan 8.190 nan 0.000 0.487 15 F N 4.503 124.519 119.950 0.110 0.000 2.388 15 F HA 0.671 5.199 4.527 0.002 0.000 0.358 15 F C 0.464 176.319 175.800 0.092 0.000 1.122 15 F CA -0.842 57.215 58.000 0.094 0.000 1.056 15 F CB 1.118 40.158 39.000 0.066 0.000 1.155 15 F HN 0.752 nan 8.300 nan 0.000 0.461 16 C N 0.166 119.630 119.300 0.273 0.000 3.314 16 C HA 1.011 5.471 4.460 0.001 0.000 0.344 16 C C 0.169 175.243 174.990 0.140 0.000 1.461 16 C CA -0.753 58.366 59.018 0.169 0.000 1.249 16 C CB 1.450 29.261 27.740 0.120 0.000 1.632 16 C HN 1.001 nan 8.230 nan 0.000 0.452 17 G N -0.140 108.718 108.800 0.096 0.000 3.107 17 G HA2 0.589 4.550 3.960 0.001 0.000 0.232 17 G HA3 0.589 4.550 3.960 0.001 0.000 0.232 17 G C 0.517 175.481 174.900 0.107 0.000 1.339 17 G CA 0.291 45.454 45.100 0.105 0.000 1.033 17 G HN 1.778 nan 8.290 nan 0.000 0.567 18 S N -1.121 114.657 115.700 0.130 0.000 2.701 18 S HA 0.209 4.679 4.470 0.001 0.000 0.220 18 S C 0.119 174.635 174.600 -0.140 0.000 0.954 18 S CA -0.027 58.181 58.200 0.013 0.000 0.936 18 S CB -0.429 62.750 63.200 -0.035 0.000 0.777 18 S HN 0.473 nan 8.310 nan 0.000 0.518 19 H N 0.703 119.748 119.070 -0.042 0.000 2.569 19 H HA 0.557 5.115 4.556 0.002 0.000 0.357 19 H C 0.942 176.225 175.328 -0.075 0.000 1.153 19 H CA -0.202 55.806 56.048 -0.066 0.000 1.193 19 H CB 1.986 31.679 29.762 -0.115 0.000 1.602 19 H HN 0.224 nan 8.280 nan 0.000 0.523 20 S N 1.107 116.830 115.700 0.040 0.000 2.503 20 S HA 0.340 4.811 4.470 0.001 0.000 0.215 20 S C 0.909 175.523 174.600 0.024 0.000 1.003 20 S CA 0.193 58.409 58.200 0.028 0.000 0.910 20 S CB 0.103 63.326 63.200 0.038 0.000 0.790 20 S HN 1.149 nan 8.310 nan 0.000 0.514 21 G N 0.820 109.606 108.800 -0.024 0.000 2.895 21 G HA2 -0.130 3.830 3.960 0.001 0.000 0.686 21 G HA3 -0.130 3.830 3.960 0.001 0.000 0.686 21 G C -0.057 174.913 174.900 0.117 0.000 1.108 21 G CA -0.165 44.877 45.100 -0.097 0.000 0.761 21 G HN 0.461 nan 8.290 nan 0.000 0.611 22 H N 1.338 120.450 119.070 0.070 0.000 2.265 22 H HA -0.080 4.476 4.556 0.001 0.000 0.295 22 H C 1.863 177.253 175.328 0.104 0.000 1.084 22 H CA 1.523 57.617 56.048 0.076 0.000 1.261 22 H CB 0.117 29.915 29.762 0.059 0.000 1.360 22 H HN 0.468 nan 8.280 nan 0.000 0.487 23 R N 1.815 122.500 120.500 0.307 0.000 2.442 23 R HA -0.018 4.322 4.340 0.001 0.000 0.291 23 R C 0.946 177.317 176.300 0.118 0.000 1.069 23 R CA -0.053 56.156 56.100 0.182 0.000 1.022 23 R CB 0.632 31.019 30.300 0.145 0.000 0.976 23 R HN 0.510 nan 8.270 nan 0.000 0.443 24 E N 1.310 121.533 120.200 0.039 0.000 2.233 24 E HA -0.238 4.113 4.350 0.001 0.000 0.199 24 E C 1.726 178.289 176.600 -0.063 0.000 1.004 24 E CA 1.263 57.665 56.400 0.003 0.000 0.819 24 E CB 0.040 29.733 29.700 -0.011 0.000 0.738 24 E HN 0.446 nan 8.360 nan 0.000 0.478 25 V N 0.423 120.231 119.914 -0.177 0.000 2.380 25 V HA -0.283 3.838 4.120 0.001 0.000 0.251 25 V C 1.710 177.586 176.094 -0.363 0.000 1.063 25 V CA 1.812 63.921 62.300 -0.319 0.000 1.055 25 V CB -0.364 31.166 31.823 -0.489 0.000 0.657 25 V HN 0.178 nan 8.190 nan 0.000 0.455 26 F N 0.437 120.351 119.950 -0.060 0.000 2.128 26 F HA -0.064 4.464 4.527 0.001 0.000 0.295 26 F C 2.935 178.695 175.800 -0.067 0.000 1.100 26 F CA 1.859 59.802 58.000 -0.094 0.000 1.260 26 F CB -1.299 37.611 39.000 -0.149 0.000 1.009 26 F HN 0.230 nan 8.300 nan 0.000 0.476 27 S N -0.278 115.494 115.700 0.120 0.000 2.355 27 S HA -0.191 4.280 4.470 0.001 0.000 0.222 27 S C 1.905 176.516 174.600 0.019 0.000 1.031 27 S CA 1.706 59.942 58.200 0.059 0.000 0.993 27 S CB -0.568 62.661 63.200 0.048 0.000 0.859 27 S HN 0.338 nan 8.310 nan 0.000 0.453 28 D N 0.987 121.384 120.400 -0.006 0.000 2.218 28 D HA -0.041 4.599 4.640 0.001 0.000 0.204 28 D C 2.089 178.371 176.300 -0.030 0.000 0.976 28 D CA 1.148 55.133 54.000 -0.026 0.000 0.853 28 D CB -0.176 40.597 40.800 -0.045 0.000 0.939 28 D HN 0.576 nan 8.370 nan 0.000 0.481 29 A N 1.166 123.965 122.820 -0.035 0.000 1.930 29 A HA 0.080 4.400 4.320 0.001 0.000 0.215 29 A C 2.328 179.912 177.584 0.002 0.000 1.176 29 A CA 1.427 53.449 52.037 -0.025 0.000 0.632 29 A CB -0.340 18.641 19.000 -0.031 0.000 0.819 29 A HN 0.214 nan 8.150 nan 0.000 0.445 30 A N -0.099 122.730 122.820 0.015 0.000 1.969 30 A HA -0.011 4.310 4.320 0.001 0.000 0.218 30 A C 2.041 179.621 177.584 -0.007 0.000 1.169 30 A CA 1.352 53.395 52.037 0.011 0.000 0.635 30 A CB -0.537 18.474 19.000 0.017 0.000 0.810 30 A HN 0.495 nan 8.150 nan 0.000 0.445 31 I N -0.743 119.822 120.570 -0.008 0.000 2.353 31 I HA -0.208 3.963 4.170 0.001 0.000 0.248 31 I C 2.408 178.516 176.117 -0.015 0.000 1.119 31 I CA 1.300 62.592 61.300 -0.014 0.000 1.417 31 I CB -0.363 37.630 38.000 -0.012 0.000 1.078 31 I HN 0.394 nan 8.210 nan 0.000 0.421 32 E N 0.554 120.746 120.200 -0.014 0.000 2.110 32 E HA -0.249 4.101 4.350 0.001 0.000 0.193 32 E C 2.069 178.663 176.600 -0.011 0.000 0.988 32 E CA 1.034 57.427 56.400 -0.012 0.000 0.804 32 E CB -0.069 29.623 29.700 -0.013 0.000 0.745 32 E HN 0.259 nan 8.360 nan 0.000 0.458 33 L N 0.437 121.653 121.223 -0.011 0.000 2.093 33 L HA -0.023 4.317 4.340 0.001 0.000 0.208 33 L C 2.108 178.964 176.870 -0.025 0.000 1.085 33 L CA 2.053 56.884 54.840 -0.015 0.000 0.755 33 L CB -0.843 41.208 42.059 -0.014 0.000 0.904 33 L HN 0.088 nan 8.230 nan 0.000 0.435 34 G N -0.832 107.951 108.800 -0.028 0.000 2.421 34 G HA2 -0.327 3.634 3.960 0.001 0.000 0.216 34 G HA3 -0.327 3.634 3.960 0.001 0.000 0.216 34 G C 1.396 176.282 174.900 -0.024 0.000 1.171 34 G CA 0.921 46.001 45.100 -0.034 0.000 0.775 34 G HN 0.469 nan 8.290 nan 0.000 0.543 35 N N 0.512 119.202 118.700 -0.018 0.000 2.223 35 N HA -0.040 4.700 4.740 0.001 0.000 0.185 35 N C 2.129 177.633 175.510 -0.009 0.000 1.016 35 N CA 0.977 54.019 53.050 -0.013 0.000 0.863 35 N CB -0.035 38.445 38.487 -0.012 0.000 0.983 35 N HN 0.225 nan 8.380 nan 0.000 0.429 36 E N 0.473 120.669 120.200 -0.008 0.000 2.047 36 E HA -0.044 4.307 4.350 0.001 0.000 0.191 36 E C 2.081 178.682 176.600 0.001 0.000 0.987 36 E CA 0.496 56.896 56.400 -0.000 0.000 0.799 36 E CB -0.310 29.391 29.700 0.002 0.000 0.752 36 E HN 0.393 nan 8.360 nan 0.000 0.449 37 L N 0.496 121.713 121.223 -0.009 0.000 2.079 37 L HA -0.181 4.159 4.340 0.001 0.000 0.210 37 L C 2.537 179.407 176.870 -0.000 0.000 1.081 37 L CA 0.775 55.610 54.840 -0.008 0.000 0.752 37 L CB -0.547 41.496 42.059 -0.026 0.000 0.896 37 L HN 0.003 nan 8.230 nan 0.000 0.433 38 V N 0.013 119.923 119.914 -0.007 0.000 2.237 38 V HA -0.305 3.815 4.120 0.001 0.000 0.245 38 V C 2.480 178.573 176.094 -0.001 0.000 1.046 38 V CA 1.857 64.153 62.300 -0.007 0.000 1.007 38 V CB -0.520 31.294 31.823 -0.015 0.000 0.638 38 V HN 0.407 nan 8.190 nan 0.000 0.445 39 K N -0.107 120.293 120.400 -0.001 0.000 2.074 39 K HA -0.199 4.121 4.320 0.001 0.000 0.209 39 K C 2.124 178.729 176.600 0.009 0.000 1.048 39 K CA 1.685 57.974 56.287 0.003 0.000 0.926 39 K CB -0.263 32.239 32.500 0.003 0.000 0.713 39 K HN 0.386 nan 8.250 nan 0.000 0.444 40 R N 0.888 121.398 120.500 0.018 0.000 2.313 40 R HA 0.063 4.403 4.340 0.001 0.000 0.199 40 R C -0.307 176.011 176.300 0.030 0.000 0.958 40 R CA 0.108 56.226 56.100 0.029 0.000 1.047 40 R CB 0.037 30.367 30.300 0.050 0.000 0.955 40 R HN 0.096 nan 8.270 nan 0.000 0.481 41 K N 1.016 121.428 120.400 0.021 0.000 3.653 41 K HA -0.182 4.139 4.320 0.001 0.000 0.275 41 K C -0.888 175.732 176.600 0.034 0.000 0.962 41 K CA 0.595 56.895 56.287 0.022 0.000 0.773 41 K CB -1.347 31.163 32.500 0.016 0.000 1.463 41 K HN 0.289 nan 8.250 nan 0.000 0.450 42 I N 1.084 121.676 120.570 0.036 0.000 2.465 42 I HA 0.201 4.372 4.170 0.001 0.000 0.291 42 I C 0.420 176.559 176.117 0.037 0.000 1.014 42 I CA -1.033 60.293 61.300 0.044 0.000 1.093 42 I CB 1.592 39.620 38.000 0.046 0.000 1.267 42 I HN 0.068 nan 8.210 nan 0.000 0.431 43 D N 4.958 125.389 120.400 0.052 0.000 2.344 43 D HA 0.327 4.968 4.640 0.001 0.000 0.244 43 D C -0.473 175.863 176.300 0.061 0.000 1.134 43 D CA -0.121 53.930 54.000 0.084 0.000 0.930 43 D CB 1.853 42.725 40.800 0.120 0.000 1.175 43 D HN 0.158 nan 8.370 nan 0.000 0.437 44 L N 1.219 122.494 121.223 0.087 0.000 2.325 44 L HA 0.460 4.801 4.340 0.001 0.000 0.278 44 L C -1.135 175.827 176.870 0.152 0.000 1.023 44 L CA -0.509 54.367 54.840 0.060 0.000 0.811 44 L CB 1.832 43.884 42.059 -0.012 0.000 1.249 44 L HN 0.088 nan 8.230 nan 0.000 0.431 45 V N 5.352 125.349 119.914 0.139 0.000 2.680 45 V HA 0.679 4.800 4.120 0.001 0.000 0.309 45 V C -0.926 175.343 176.094 0.292 0.000 1.052 45 V CA -0.378 62.049 62.300 0.212 0.000 0.908 45 V CB 1.452 33.351 31.823 0.126 0.000 1.001 45 V HN 0.882 nan 8.190 nan 0.000 0.431 46 Y N 1.065 121.397 120.300 0.054 0.000 2.871 46 Y HA 0.668 5.218 4.550 0.001 0.000 0.331 46 Y C 0.885 176.839 175.900 0.091 0.000 1.378 46 Y CA -0.725 57.414 58.100 0.064 0.000 1.079 46 Y CB 1.012 39.495 38.460 0.038 0.000 1.441 46 Y HN 0.519 nan 8.280 nan 0.000 0.446 47 G N -0.091 108.629 108.800 -0.133 0.000 2.882 47 G HA2 0.350 4.310 3.960 0.001 0.000 0.206 47 G HA3 0.350 4.310 3.960 0.001 0.000 0.206 47 G C 1.210 175.829 174.900 -0.468 0.000 1.155 47 G CA 0.243 45.217 45.100 -0.210 0.000 0.800 47 G HN 2.099 nan 8.290 nan 0.000 0.524 48 G N -1.013 107.026 108.800 -1.269 0.000 2.212 48 G HA2 -0.120 3.840 3.960 0.001 0.000 0.266 48 G HA3 -0.120 3.840 3.960 0.001 0.000 0.266 48 G C 0.927 175.689 174.900 -0.230 0.000 0.978 48 G CA 0.447 45.040 45.100 -0.844 0.000 0.632 48 G HN 1.255 nan 8.290 nan 0.000 0.537 49 G N 0.191 108.970 108.800 -0.035 0.000 2.414 49 G HA2 0.495 4.456 3.960 0.001 0.000 0.236 49 G HA3 0.495 4.456 3.960 0.001 0.000 0.236 49 G C 1.013 176.043 174.900 0.216 0.000 1.293 49 G CA 1.019 46.184 45.100 0.108 0.000 0.869 49 G HN 1.376 nan 8.290 nan 0.000 0.556 50 S N -0.132 115.629 115.700 0.101 0.000 2.540 50 S HA 0.319 4.790 4.470 0.001 0.000 0.218 50 S C 0.716 175.335 174.600 0.031 0.000 0.977 50 S CA 0.311 58.553 58.200 0.071 0.000 0.918 50 S CB -0.278 62.938 63.200 0.027 0.000 0.806 50 S HN 1.074 nan 8.310 nan 0.000 0.496 51 V N -3.059 116.871 119.914 0.028 0.000 3.119 51 V HA 0.978 5.099 4.120 0.001 0.000 0.311 51 V C 0.809 176.901 176.094 -0.002 0.000 1.259 51 V CA -0.401 61.896 62.300 -0.005 0.000 1.067 51 V CB 0.438 32.239 31.823 -0.036 0.000 1.123 51 V HN 0.801 nan 8.190 nan 0.000 0.463 52 G N -0.349 108.433 108.800 -0.029 0.000 2.601 52 G HA2 -0.183 3.777 3.960 0.001 0.000 0.261 52 G HA3 -0.183 3.777 3.960 0.001 0.000 0.261 52 G C -0.223 174.683 174.900 0.011 0.000 1.289 52 G CA 0.163 45.252 45.100 -0.018 0.000 0.920 52 G HN 1.165 nan 8.290 nan 0.000 0.571 56 L N 0.724 121.926 121.223 -0.035 0.000 2.017 56 L HA 0.026 4.366 4.340 0.001 0.000 0.208 56 L C 2.631 179.458 176.870 -0.071 0.000 1.073 56 L CA 1.456 56.272 54.840 -0.039 0.000 0.745 56 L CB -0.396 41.652 42.059 -0.018 0.000 0.894 56 L HN 0.360 nan 8.230 nan 0.000 0.432 57 I N 0.291 120.802 120.570 -0.099 0.000 2.076 57 I HA -0.318 3.853 4.170 0.001 0.000 0.237 57 I C 2.752 178.744 176.117 -0.209 0.000 1.059 57 I CA 2.113 63.331 61.300 -0.137 0.000 1.317 57 I CB -0.430 37.486 38.000 -0.141 0.000 1.037 57 I HN 0.326 nan 8.210 nan 0.000 0.398 58 S N 0.510 115.973 115.700 -0.395 0.000 2.399 58 S HA -0.240 4.231 4.470 0.001 0.000 0.231 58 S C 2.261 176.762 174.600 -0.165 0.000 1.022 58 S CA 1.166 59.109 58.200 -0.428 0.000 0.983 58 S CB -0.850 61.815 63.200 -0.892 0.000 0.803 58 S HN 0.573 nan 8.310 nan 0.000 0.480 59 R N 1.104 121.531 120.500 -0.122 0.000 2.096 59 R HA -0.034 4.307 4.340 0.001 0.000 0.235 59 R C 2.567 178.884 176.300 0.029 0.000 1.127 59 R CA 1.391 57.476 56.100 -0.024 0.000 0.968 59 R CB -0.132 30.151 30.300 -0.027 0.000 0.861 59 R HN 0.378 nan 8.270 nan 0.000 0.440 60 R N -0.300 120.191 120.500 -0.014 0.000 2.055 60 R HA -0.002 4.339 4.340 0.001 0.000 0.226 60 R C 2.054 178.352 176.300 -0.004 0.000 1.135 60 R CA 1.395 57.490 56.100 -0.007 0.000 0.959 60 R CB -0.439 29.846 30.300 -0.025 0.000 0.854 60 R HN 0.065 nan 8.270 nan 0.000 0.431 61 V N 0.656 120.560 119.914 -0.018 0.000 2.392 61 V HA -0.258 3.862 4.120 0.001 0.000 0.249 61 V C 1.941 178.045 176.094 0.016 0.000 1.059 61 V CA 1.973 64.266 62.300 -0.012 0.000 1.051 61 V CB -0.780 31.026 31.823 -0.029 0.000 0.658 61 V HN 0.363 nan 8.190 nan 0.000 0.455 62 Y N 1.580 121.828 120.300 -0.088 0.000 2.070 62 Y HA -0.227 4.324 4.550 0.001 0.000 0.280 62 Y C 2.636 178.503 175.900 -0.055 0.000 1.148 62 Y CA 2.050 60.101 58.100 -0.081 0.000 1.125 62 Y CB -0.308 38.101 38.460 -0.085 0.000 0.975 62 Y HN 0.224 nan 8.280 nan 0.000 0.492 63 E N -0.248 119.910 120.200 -0.070 0.000 2.204 63 E HA -0.135 4.216 4.350 0.001 0.000 0.195 63 E C 2.277 178.794 176.600 -0.138 0.000 0.990 63 E CA 1.052 57.363 56.400 -0.149 0.000 0.821 63 E CB -0.728 28.963 29.700 -0.015 0.000 0.750 63 E HN 0.641 nan 8.360 nan 0.000 0.477 64 G N -0.387 108.358 108.800 -0.091 0.000 2.650 64 G HA2 0.081 4.042 3.960 0.001 0.000 0.214 64 G HA3 0.081 4.042 3.960 0.001 0.000 0.214 64 G C 1.161 176.010 174.900 -0.084 0.000 1.136 64 G CA 0.802 45.861 45.100 -0.069 0.000 0.789 64 G HN 0.450 nan 8.290 nan 0.000 0.536 65 G N -0.457 108.263 108.800 -0.134 0.000 2.475 65 G HA2 -0.237 3.724 3.960 0.001 0.000 0.209 65 G HA3 -0.237 3.724 3.960 0.001 0.000 0.209 65 G C 0.486 175.346 174.900 -0.067 0.000 1.127 65 G CA -0.056 44.971 45.100 -0.122 0.000 0.681 65 G HN 0.268 nan 8.290 nan 0.000 0.517 66 L N 2.034 123.244 121.223 -0.022 0.000 2.498 66 L HA 0.153 4.494 4.340 0.001 0.000 0.293 66 L C 1.297 178.207 176.870 0.067 0.000 1.271 66 L CA 0.314 55.174 54.840 0.032 0.000 0.831 66 L CB -0.156 41.924 42.059 0.034 0.000 1.091 66 L HN 0.509 nan 8.230 nan 0.000 0.535 67 H N 1.447 120.540 119.070 0.039 0.000 2.629 67 H HA 0.334 4.891 4.556 0.001 0.000 0.357 67 H C -0.886 174.497 175.328 0.092 0.000 1.121 67 H CA -0.392 55.701 56.048 0.075 0.000 1.406 67 H CB 1.358 31.159 29.762 0.065 0.000 1.456 67 H HN 0.302 nan 8.280 nan 0.000 0.579 68 V N 4.623 124.358 119.914 -0.299 0.000 2.380 68 V HA 0.321 4.442 4.120 0.001 0.000 0.286 68 V C -0.850 175.294 176.094 0.083 0.000 1.015 68 V CA -1.016 61.281 62.300 -0.005 0.000 0.834 68 V CB 1.022 32.835 31.823 -0.015 0.000 1.009 68 V HN 0.428 nan 8.190 nan 0.000 0.428 69 L N 5.543 126.988 121.223 0.369 0.000 2.276 69 L HA 0.952 5.292 4.340 0.001 0.000 0.286 69 L C 0.520 177.553 176.870 0.272 0.000 1.024 69 L CA 0.168 55.222 54.840 0.358 0.000 0.826 69 L CB 0.910 43.167 42.059 0.330 0.000 1.211 69 L HN 0.870 nan 8.230 nan 0.000 0.422 70 G N 5.772 114.650 108.800 0.129 0.000 2.389 70 G HA2 0.645 4.606 3.960 0.001 0.000 0.317 70 G HA3 0.645 4.606 3.960 0.001 0.000 0.317 70 G C -0.869 173.925 174.900 -0.177 0.000 1.137 70 G CA -0.522 44.400 45.100 -0.297 0.000 0.870 70 G HN 0.608 nan 8.290 nan 0.000 0.496 71 I N 1.781 122.214 120.570 -0.228 0.000 2.468 71 I HA 0.458 4.628 4.170 0.001 0.000 0.285 71 I C -0.827 175.223 176.117 -0.111 0.000 1.039 71 I CA -0.496 60.746 61.300 -0.095 0.000 1.074 71 I CB 1.948 39.940 38.000 -0.013 0.000 1.228 71 I HN 0.323 nan 8.210 nan 0.000 0.436 72 I N 7.771 128.294 120.570 -0.079 0.000 2.802 72 I HA 0.546 4.717 4.170 0.001 0.000 0.298 72 I C -2.762 173.335 176.117 -0.034 0.000 1.176 72 I CA -2.201 59.059 61.300 -0.067 0.000 1.025 72 I CB 3.692 41.639 38.000 -0.089 0.000 1.243 72 I HN 0.228 nan 8.210 nan 0.000 0.424 73 P HA 0.293 nan 4.420 nan 0.000 0.279 73 P C -0.288 177.005 177.300 -0.012 0.000 1.239 73 P CA -0.362 62.730 63.100 -0.014 0.000 0.789 73 P CB 0.833 32.522 31.700 -0.017 0.000 0.933 74 K N 2.374 122.771 120.400 -0.005 0.000 2.032 74 K HA -0.274 4.046 4.320 0.001 0.000 0.218 74 K C 1.876 178.473 176.600 -0.005 0.000 1.054 74 K CA 2.407 58.692 56.287 -0.004 0.000 0.941 74 K CB -0.847 31.654 32.500 0.002 0.000 0.720 74 K HN 0.495 nan 8.250 nan 0.000 0.449 75 A N 0.926 123.744 122.820 -0.004 0.000 2.019 75 A HA -0.075 4.246 4.320 0.001 0.000 0.219 75 A C 1.202 178.782 177.584 -0.006 0.000 1.164 75 A CA 0.652 52.686 52.037 -0.004 0.000 0.644 75 A CB -0.270 18.728 19.000 -0.003 0.000 0.805 75 A HN 0.175 nan 8.150 nan 0.000 0.449 79 I N 0.292 120.860 120.570 -0.004 0.000 2.729 79 I HA 0.046 4.217 4.170 0.001 0.000 0.256 79 I C 1.699 177.813 176.117 -0.005 0.000 1.115 79 I CA 1.182 62.482 61.300 -0.001 0.000 1.446 79 I CB -0.123 37.881 38.000 0.007 0.000 1.176 79 I HN 0.015 nan 8.210 nan 0.000 0.446 80 E N 0.454 120.652 120.200 -0.004 0.000 2.447 80 E HA 0.227 4.578 4.350 0.001 0.000 0.195 80 E C 0.304 176.903 176.600 -0.001 0.000 1.028 80 E CA 0.360 56.760 56.400 -0.001 0.000 0.876 80 E CB 0.636 30.337 29.700 0.002 0.000 0.885 80 E HN 0.338 nan 8.360 nan 0.000 0.500 81 I N 2.173 122.739 120.570 -0.007 0.000 2.390 81 I HA 0.139 4.309 4.170 0.001 0.000 0.283 81 I C -0.268 175.844 176.117 -0.009 0.000 1.016 81 I CA -0.523 60.774 61.300 -0.006 0.000 1.151 81 I CB 1.342 39.335 38.000 -0.012 0.000 1.293 81 I HN -0.071 nan 8.210 nan 0.000 0.458 82 S N 3.726 119.420 115.700 -0.010 0.000 2.627 82 S HA 0.968 5.439 4.470 0.001 0.000 0.283 82 S C 0.049 174.641 174.600 -0.013 0.000 1.127 82 S CA -0.149 58.044 58.200 -0.012 0.000 0.863 82 S CB 2.249 65.439 63.200 -0.016 0.000 1.121 82 S HN 1.097 nan 8.310 nan 0.000 0.479 83 G N 1.007 109.800 108.800 -0.013 0.000 2.498 83 G HA2 -0.157 3.804 3.960 0.001 0.000 0.245 83 G HA3 -0.157 3.804 3.960 0.001 0.000 0.245 83 G C -0.537 174.354 174.900 -0.015 0.000 1.204 83 G CA 0.190 45.283 45.100 -0.013 0.000 0.933 83 G HN 1.167 nan 8.290 nan 0.000 0.574 84 E N 1.020 121.209 120.200 -0.019 0.000 2.186 84 E HA 0.524 4.874 4.350 0.001 0.000 0.255 84 E C 0.815 177.390 176.600 -0.041 0.000 0.881 84 E CA 0.133 56.519 56.400 -0.024 0.000 0.752 84 E CB 0.534 30.223 29.700 -0.018 0.000 1.176 84 E HN 0.929 nan 8.360 nan 0.000 0.421 85 T N 0.624 115.151 114.554 -0.044 0.000 2.946 85 T HA 0.162 4.512 4.350 0.001 0.000 0.312 85 T C 0.313 174.934 174.700 -0.132 0.000 1.066 85 T CA -0.336 61.724 62.100 -0.066 0.000 1.138 85 T CB 0.663 69.502 68.868 -0.049 0.000 1.014 85 T HN 0.264 nan 8.240 nan 0.000 0.544 86 V N -0.083 119.703 119.914 -0.213 0.000 2.638 86 V HA 0.908 5.028 4.120 0.001 0.000 0.306 86 V C 0.426 176.210 176.094 -0.516 0.000 1.052 86 V CA -0.061 61.942 62.300 -0.496 0.000 0.885 86 V CB 0.696 32.136 31.823 -0.637 0.000 0.999 86 V HN 1.940 nan 8.190 nan 0.000 0.424 87 G N 3.359 111.809 108.800 -0.584 0.000 2.707 87 G HA2 -0.046 3.914 3.960 0.001 0.000 0.686 87 G HA3 -0.046 3.914 3.960 0.001 0.000 0.686 87 G C -0.976 173.864 174.900 -0.099 0.000 1.315 87 G CA -0.146 44.782 45.100 -0.287 0.000 0.832 87 G HN 1.144 nan 8.290 nan 0.000 0.573 88 D N -1.049 119.332 120.400 -0.032 0.000 2.304 88 D HA 0.531 5.171 4.640 0.001 0.000 0.247 88 D C 0.292 176.629 176.300 0.061 0.000 1.089 88 D CA 0.111 54.139 54.000 0.047 0.000 0.910 88 D CB 1.791 42.675 40.800 0.140 0.000 1.199 88 D HN 0.491 nan 8.370 nan 0.000 0.426 89 V N 1.788 121.723 119.914 0.036 0.000 2.577 89 V HA 0.360 4.480 4.120 0.001 0.000 0.303 89 V C -0.276 175.826 176.094 0.014 0.000 1.042 89 V CA -0.903 61.399 62.300 0.004 0.000 0.872 89 V CB 1.787 33.594 31.823 -0.026 0.000 0.998 89 V HN 0.454 nan 8.190 nan 0.000 0.423 90 R N 4.022 124.530 120.500 0.013 0.000 2.937 90 R HA 0.503 4.844 4.340 0.001 0.000 0.264 90 R C -0.609 175.696 176.300 0.008 0.000 1.334 90 R CA -0.326 55.787 56.100 0.021 0.000 1.516 90 R CB 0.623 30.946 30.300 0.038 0.000 1.187 90 R HN 0.602 nan 8.270 nan 0.000 0.609 91 V N 3.842 123.756 119.914 0.001 0.000 2.872 91 V HA -0.079 4.041 4.120 0.001 0.000 0.302 91 V C 0.772 176.871 176.094 0.009 0.000 1.166 91 V CA 0.519 62.818 62.300 -0.002 0.000 1.298 91 V CB 0.498 32.321 31.823 -0.001 0.000 0.894 91 V HN 0.520 nan 8.190 nan 0.000 0.509 92 V N 1.111 121.031 119.914 0.009 0.000 3.156 92 V HA 0.936 5.056 4.120 0.001 0.000 0.310 92 V C 0.791 176.898 176.094 0.021 0.000 1.234 92 V CA -0.159 62.153 62.300 0.021 0.000 1.065 92 V CB 1.163 33.004 31.823 0.029 0.000 1.088 92 V HN 0.889 nan 8.190 nan 0.000 0.451 93 A N 1.121 123.960 122.820 0.032 0.000 1.837 93 A HA 0.102 4.423 4.320 0.001 0.000 0.216 93 A C 0.761 178.365 177.584 0.033 0.000 1.210 93 A CA 2.503 54.561 52.037 0.034 0.000 0.632 93 A CB -1.005 18.022 19.000 0.046 0.000 0.843 93 A HN 1.396 nan 8.150 nan 0.000 0.448 97 E N 1.941 122.246 120.200 0.176 0.000 2.130 97 E HA -0.193 4.157 4.350 0.001 0.000 0.196 97 E C 2.163 178.816 176.600 0.089 0.000 0.998 97 E CA 1.147 57.617 56.400 0.116 0.000 0.806 97 E CB 0.165 29.915 29.700 0.083 0.000 0.738 97 E HN 0.189 nan 8.360 nan 0.000 0.459 98 R N 0.907 121.440 120.500 0.054 0.000 2.073 98 R HA -0.147 4.194 4.340 0.001 0.000 0.234 98 R C 2.210 178.534 176.300 0.040 0.000 1.134 98 R CA 1.508 57.625 56.100 0.030 0.000 0.952 98 R CB 0.052 30.345 30.300 -0.011 0.000 0.850 98 R HN 0.027 nan 8.270 nan 0.000 0.433 99 K N -0.182 120.231 120.400 0.023 0.000 2.032 99 K HA -0.143 4.178 4.320 0.001 0.000 0.209 99 K C 2.002 178.659 176.600 0.096 0.000 1.048 99 K CA 1.664 57.947 56.287 -0.006 0.000 0.927 99 K CB -0.192 32.303 32.500 -0.008 0.000 0.712 99 K HN 0.210 nan 8.250 nan 0.000 0.441 100 A N 1.225 124.168 122.820 0.205 0.000 2.119 100 A HA 0.153 4.474 4.320 0.001 0.000 0.216 100 A C 1.228 178.938 177.584 0.211 0.000 1.152 100 A CA 0.766 52.974 52.037 0.286 0.000 0.708 100 A CB -0.224 18.921 19.000 0.242 0.000 0.805 100 A HN 0.333 nan 8.150 nan 0.000 0.460 104 Q N 0.140 120.135 119.800 0.325 0.000 2.084 104 Q HA -0.305 4.035 4.340 0.001 0.000 0.215 104 Q C 0.825 176.933 176.000 0.181 0.000 1.020 104 Q CA 2.562 58.508 55.803 0.237 0.000 0.887 104 Q CB -0.261 28.588 28.738 0.186 0.000 0.975 104 Q HN 0.620 nan 8.270 nan 0.000 0.413 105 E N -0.088 120.209 120.200 0.161 0.000 2.505 105 E HA 0.128 4.478 4.350 0.001 0.000 0.197 105 E C -0.285 176.382 176.600 0.111 0.000 1.111 105 E CA 0.604 57.075 56.400 0.117 0.000 0.887 105 E CB 0.312 30.075 29.700 0.105 0.000 0.913 105 E HN 0.395 nan 8.360 nan 0.000 0.517 106 A N 0.105 123.008 122.820 0.139 0.000 2.567 106 A HA 0.500 4.821 4.320 0.001 0.000 0.289 106 A C 0.250 177.828 177.584 -0.010 0.000 1.177 106 A CA -0.667 51.409 52.037 0.064 0.000 0.694 106 A CB 1.409 20.462 19.000 0.090 0.000 1.292 106 A HN -0.120 nan 8.150 nan 0.000 0.425 107 E N -0.292 119.775 120.200 -0.222 0.000 2.513 107 E HA 0.451 4.802 4.350 0.001 0.000 0.225 107 E C 1.055 177.133 176.600 -0.870 0.000 1.019 107 E CA 0.678 56.893 56.400 -0.308 0.000 1.041 107 E CB -0.634 28.991 29.700 -0.125 0.000 2.093 107 E HN 0.813 nan 8.360 nan 0.000 0.551 108 A N 0.671 122.939 122.820 -0.920 0.000 2.240 108 A HA 0.612 4.933 4.320 0.001 0.000 0.292 108 A C -0.942 175.714 177.584 -1.547 0.000 1.121 108 A CA -0.214 51.141 52.037 -1.137 0.000 0.851 108 A CB 0.165 18.622 19.000 -0.905 0.000 1.167 108 A HN 0.196 nan 8.150 nan 0.000 0.503 109 F N -0.926 118.887 119.950 -0.229 0.000 2.617 109 F HA 0.434 4.962 4.527 0.002 0.000 0.325 109 F C -0.482 175.196 175.800 -0.204 0.000 1.179 109 F CA -0.192 57.643 58.000 -0.274 0.000 0.965 109 F CB 1.514 40.454 39.000 -0.101 0.000 1.232 109 F HN 0.235 nan 8.300 nan 0.000 0.461 110 I N 3.279 123.765 120.570 -0.141 0.000 2.347 110 I HA 0.368 4.539 4.170 0.001 0.000 0.283 110 I C 0.388 176.521 176.117 0.027 0.000 1.058 110 I CA -0.605 60.669 61.300 -0.043 0.000 1.202 110 I CB 1.404 39.360 38.000 -0.073 0.000 1.386 110 I HN 0.805 nan 8.210 nan 0.000 0.475 111 A N 7.902 130.840 122.820 0.198 0.000 3.051 111 A HA 0.276 4.597 4.320 0.001 0.000 0.257 111 A C 0.636 178.390 177.584 0.283 0.000 1.785 111 A CA -0.262 51.997 52.037 0.371 0.000 1.420 111 A CB -0.650 18.562 19.000 0.354 0.000 1.063 111 A HN 0.724 nan 8.150 nan 0.000 0.630 112 L N 0.665 122.029 121.223 0.234 0.000 2.613 112 L HA -0.050 4.291 4.340 0.001 0.000 0.304 112 L C -1.792 175.265 176.870 0.312 0.000 1.266 112 L CA -0.757 54.226 54.840 0.238 0.000 0.868 112 L CB 0.258 42.399 42.059 0.136 0.000 1.111 112 L HN 0.316 nan 8.230 nan 0.000 0.515 113 P HA -0.011 nan 4.420 nan 0.000 0.261 113 P C -0.141 177.054 177.300 -0.175 0.000 1.165 113 P CA 0.581 63.598 63.100 -0.137 0.000 0.759 113 P CB 0.537 31.922 31.700 -0.525 0.000 0.772 114 G N 1.465 110.202 108.800 -0.105 0.000 2.561 114 G HA2 0.581 4.541 3.960 0.001 0.000 0.310 114 G HA3 0.581 4.541 3.960 0.001 0.000 0.310 114 G C -0.450 174.424 174.900 -0.043 0.000 1.292 114 G CA -0.132 44.917 45.100 -0.085 0.000 0.811 114 G HN 0.591 nan 8.290 nan 0.000 0.482 115 G N -1.630 107.123 108.800 -0.077 0.000 2.630 115 G HA2 0.426 4.386 3.960 0.001 0.000 0.223 115 G HA3 0.426 4.386 3.960 0.001 0.000 0.223 115 G C 0.681 175.555 174.900 -0.042 0.000 1.434 115 G CA -0.017 44.985 45.100 -0.164 0.000 1.057 115 G HN 0.412 nan 8.290 nan 0.000 0.570 116 Y N 0.871 121.161 120.300 -0.017 0.000 2.128 116 Y HA -0.094 4.456 4.550 -0.000 0.000 0.284 116 Y C 3.039 178.917 175.900 -0.036 0.000 1.154 116 Y CA 1.330 59.416 58.100 -0.022 0.000 1.149 116 Y CB -1.065 37.373 38.460 -0.037 0.000 0.976 116 Y HN 0.414 nan 8.280 nan 0.000 0.505 117 G N -0.679 108.196 108.800 0.124 0.000 2.476 117 G HA2 -0.209 3.751 3.960 0.001 0.000 0.218 117 G HA3 -0.209 3.751 3.960 0.001 0.000 0.218 117 G C 1.060 175.944 174.900 -0.026 0.000 1.164 117 G CA 1.350 46.466 45.100 0.026 0.000 0.768 117 G HN 0.335 nan 8.290 nan 0.000 0.560 121 E N 1.201 121.155 120.200 -0.409 0.000 2.072 121 E HA -0.113 4.238 4.350 0.001 0.000 0.191 121 E C 2.151 178.281 176.600 -0.784 0.000 0.985 121 E CA 1.508 57.404 56.400 -0.839 0.000 0.801 121 E CB 0.060 28.934 29.700 -1.377 0.000 0.750 121 E HN 0.144 nan 8.360 nan 0.000 0.452 122 L N 0.762 121.751 121.223 -0.390 0.000 2.005 122 L HA -0.149 4.191 4.340 0.001 0.000 0.207 122 L C 1.926 178.728 176.870 -0.112 0.000 1.072 122 L CA 1.548 56.323 54.840 -0.109 0.000 0.744 122 L CB -0.404 41.656 42.059 0.001 0.000 0.895 122 L HN 0.126 nan 8.230 nan 0.000 0.433 123 L N 0.025 121.190 121.223 -0.097 0.000 2.127 123 L HA -0.138 4.202 4.340 0.001 0.000 0.211 123 L C 1.604 178.368 176.870 -0.176 0.000 1.089 123 L CA 1.158 55.949 54.840 -0.082 0.000 0.757 123 L CB -1.318 40.720 42.059 -0.035 0.000 0.899 123 L HN 0.543 nan 8.230 nan 0.000 0.434 127 T N 0.926 115.465 114.554 -0.025 0.000 2.788 127 T HA -0.155 4.196 4.350 0.001 0.000 0.268 127 T C 1.322 176.146 174.700 0.207 0.000 1.044 127 T CA 1.926 64.056 62.100 0.051 0.000 1.139 127 T CB -0.234 68.658 68.868 0.039 0.000 0.867 127 T HN 0.301 nan 8.240 nan 0.000 0.454 128 W N 1.543 122.769 121.300 -0.123 0.000 2.436 128 W HA 0.147 4.807 4.660 0.000 0.000 0.284 128 W C 2.741 179.197 176.519 -0.105 0.000 1.225 128 W CA -0.269 56.904 57.345 -0.287 0.000 1.271 128 W CB -1.186 27.791 29.460 -0.805 0.000 1.114 128 W HN 0.199 nan 8.180 nan 0.000 0.559 129 S N -0.558 115.365 115.700 0.372 0.000 2.387 129 S HA -0.188 4.283 4.470 0.001 0.000 0.226 129 S C 1.764 176.482 174.600 0.197 0.000 1.026 129 S CA 1.155 59.577 58.200 0.371 0.000 0.972 129 S CB -0.294 63.105 63.200 0.333 0.000 0.814 129 S HN 0.346 nan 8.310 nan 0.000 0.477 130 Q N 0.698 120.579 119.800 0.135 0.000 2.084 130 Q HA -0.020 4.320 4.340 0.001 0.000 0.202 130 Q C 1.827 177.868 176.000 0.067 0.000 0.978 130 Q CA 1.114 56.964 55.803 0.077 0.000 0.844 130 Q CB -0.145 28.615 28.738 0.036 0.000 0.898 130 Q HN 0.468 nan 8.270 nan 0.000 0.426 131 L N -1.079 120.183 121.223 0.065 0.000 2.478 131 L HA 0.068 4.409 4.340 0.001 0.000 0.223 131 L C 1.358 178.241 176.870 0.022 0.000 1.140 131 L CA 0.613 55.469 54.840 0.027 0.000 0.842 131 L CB -0.045 42.012 42.059 -0.004 0.000 0.953 131 L HN 0.578 nan 8.230 nan 0.000 0.452 132 G N -0.054 108.784 108.800 0.064 0.000 2.157 132 G HA2 -0.298 3.663 3.960 0.001 0.000 0.248 132 G HA3 -0.298 3.663 3.960 0.001 0.000 0.248 132 G C 0.855 175.782 174.900 0.044 0.000 0.979 132 G CA 0.349 45.494 45.100 0.074 0.000 0.650 132 G HN 0.330 nan 8.290 nan 0.000 0.529 133 I N 0.724 121.271 120.570 -0.039 0.000 2.248 133 I HA -0.035 4.136 4.170 0.001 0.000 0.248 133 I C 1.445 177.551 176.117 -0.018 0.000 1.107 133 I CA 2.151 63.344 61.300 -0.179 0.000 1.373 133 I CB -0.335 37.350 38.000 -0.524 0.000 1.055 133 I HN 0.750 nan 8.210 nan 0.000 0.418 134 H N -1.414 117.723 119.070 0.110 0.000 2.990 134 H HA 0.487 5.043 4.556 0.001 0.000 0.336 134 H C -1.020 174.414 175.328 0.176 0.000 1.306 134 H CA -1.259 54.885 56.048 0.160 0.000 1.118 134 H CB 1.448 31.368 29.762 0.264 0.000 1.856 134 H HN -0.165 nan 8.280 nan 0.000 0.538 135 K N 2.091 122.652 120.400 0.269 0.000 2.624 135 K HA 0.331 4.652 4.320 0.001 0.000 0.200 135 K C -1.303 175.350 176.600 0.088 0.000 1.036 135 K CA -0.380 56.009 56.287 0.170 0.000 1.029 135 K CB 1.393 33.970 32.500 0.127 0.000 1.317 135 K HN 0.427 nan 8.250 nan 0.000 0.555 136 K N 0.717 121.139 120.400 0.037 0.000 2.464 136 K HA 0.307 4.628 4.320 0.001 0.000 0.253 136 K C -0.678 175.983 176.600 0.102 0.000 0.933 136 K CA -0.854 55.448 56.287 0.024 0.000 0.801 136 K CB 2.237 34.696 32.500 -0.068 0.000 1.271 136 K HN 0.106 nan 8.250 nan 0.000 0.430 137 T N 1.592 116.209 114.554 0.105 0.000 2.867 137 T HA 0.083 4.433 4.350 0.001 0.000 0.297 137 T C -0.078 174.685 174.700 0.104 0.000 0.989 137 T CA -0.207 61.983 62.100 0.149 0.000 1.159 137 T CB 0.158 69.160 68.868 0.223 0.000 0.928 137 T HN 0.169 nan 8.240 nan 0.000 0.538 138 V N 4.012 124.035 119.914 0.181 0.000 2.313 138 V HA 0.580 4.701 4.120 0.001 0.000 0.278 138 V C 0.875 177.048 176.094 0.131 0.000 1.017 138 V CA -0.752 61.685 62.300 0.230 0.000 0.823 138 V CB 1.065 33.041 31.823 0.255 0.000 1.010 138 V HN 1.029 nan 8.190 nan 0.000 0.443 139 G N 3.480 112.327 108.800 0.079 0.000 2.531 139 G HA2 0.735 4.696 3.960 0.001 0.000 0.313 139 G HA3 0.735 4.696 3.960 0.001 0.000 0.313 139 G C -1.419 173.519 174.900 0.064 0.000 1.238 139 G CA -0.582 44.546 45.100 0.046 0.000 0.994 139 G HN 0.553 nan 8.290 nan 0.000 0.493 140 L N -0.449 120.807 121.223 0.056 0.000 2.614 140 L HA 0.450 4.791 4.340 0.001 0.000 0.264 140 L C -1.548 175.383 176.870 0.102 0.000 0.940 140 L CA -0.720 54.162 54.840 0.069 0.000 0.903 140 L CB 2.039 44.117 42.059 0.032 0.000 1.306 140 L HN 0.442 nan 8.230 nan 0.000 0.410 141 L N 4.926 126.237 121.223 0.146 0.000 2.270 141 L HA 0.504 4.845 4.340 0.001 0.000 0.286 141 L C -0.274 176.736 176.870 0.233 0.000 1.059 141 L CA 0.128 55.055 54.840 0.145 0.000 0.839 141 L CB 0.311 42.437 42.059 0.111 0.000 1.221 141 L HN 0.708 nan 8.230 nan 0.000 0.431 142 N N 4.210 123.034 118.700 0.207 0.000 2.807 142 N HA 0.129 4.869 4.740 0.001 0.000 0.259 142 N C -1.019 174.583 175.510 0.153 0.000 1.149 142 N CA -0.246 52.953 53.050 0.249 0.000 1.042 142 N CB 0.158 38.764 38.487 0.199 0.000 1.367 142 N HN 0.355 nan 8.380 nan 0.000 0.516 143 V N 2.671 122.673 119.914 0.147 0.000 2.479 143 V HA 0.038 4.158 4.120 0.001 0.000 0.281 143 V C 0.973 177.077 176.094 0.016 0.000 1.031 143 V CA -0.325 61.997 62.300 0.037 0.000 1.038 143 V CB 0.538 32.348 31.823 -0.021 0.000 0.981 143 V HN 0.731 nan 8.190 nan 0.000 0.478 144 D N 4.130 124.502 120.400 -0.046 0.000 2.792 144 D HA -0.218 4.423 4.640 0.001 0.000 0.231 144 D C 1.283 177.611 176.300 0.047 0.000 1.160 144 D CA 1.760 55.736 54.000 -0.041 0.000 0.697 144 D CB -1.094 39.614 40.800 -0.153 0.000 1.070 144 D HN 1.491 nan 8.370 nan 0.000 0.426 145 G N -0.985 107.859 108.800 0.073 0.000 2.166 145 G HA2 -0.465 3.496 3.960 0.001 0.000 0.260 145 G HA3 -0.465 3.496 3.960 0.001 0.000 0.260 145 G C 0.717 175.670 174.900 0.088 0.000 0.986 145 G CA 0.777 45.924 45.100 0.078 0.000 0.683 145 G HN 0.650 nan 8.290 nan 0.000 0.527 146 Y N -0.153 120.151 120.300 0.007 0.000 2.283 146 Y HA -0.174 4.378 4.550 0.003 0.000 0.285 146 Y C 2.079 177.835 175.900 -0.239 0.000 1.176 146 Y CA 2.560 60.595 58.100 -0.109 0.000 1.229 146 Y CB -0.041 38.331 38.460 -0.147 0.000 0.975 146 Y HN 0.414 nan 8.280 nan 0.000 0.537 147 Y N -0.499 119.822 120.300 0.036 0.000 2.467 147 Y HA 0.113 4.663 4.550 -0.001 0.000 0.250 147 Y C 1.699 177.524 175.900 -0.125 0.000 1.155 147 Y CA -0.500 57.550 58.100 -0.084 0.000 1.249 147 Y CB -0.496 37.974 38.460 0.016 0.000 1.146 147 Y HN 0.140 nan 8.280 nan 0.000 0.524 148 N N 0.816 119.535 118.700 0.032 0.000 2.132 148 N HA -0.223 4.517 4.740 0.001 0.000 0.191 148 N C 1.184 176.662 175.510 -0.052 0.000 1.015 148 N CA 1.704 54.749 53.050 -0.007 0.000 0.864 148 N CB -0.310 38.171 38.487 -0.011 0.000 1.006 148 N HN 0.494 nan 8.380 nan 0.000 0.430 149 N N 0.640 119.292 118.700 -0.081 0.000 2.080 149 N HA -0.076 4.665 4.740 0.001 0.000 0.189 149 N C 1.747 177.177 175.510 -0.133 0.000 1.036 149 N CA 0.473 53.466 53.050 -0.096 0.000 0.846 149 N CB -0.372 38.048 38.487 -0.111 0.000 1.015 149 N HN 0.053 nan 8.380 nan 0.000 0.423 150 L N 0.976 122.106 121.223 -0.156 0.000 2.129 150 L HA -0.085 4.255 4.340 0.001 0.000 0.212 150 L C 1.475 177.984 176.870 -0.602 0.000 1.087 150 L CA 1.480 56.123 54.840 -0.328 0.000 0.757 150 L CB -0.369 41.523 42.059 -0.279 0.000 0.896 150 L HN 0.266 nan 8.230 nan 0.000 0.434 151 L N -1.200 119.800 121.223 -0.371 0.000 2.376 151 L HA -0.057 4.284 4.340 0.001 0.000 0.219 151 L C 2.425 179.204 176.870 -0.151 0.000 1.133 151 L CA 0.719 55.375 54.840 -0.308 0.000 0.816 151 L CB -0.795 41.193 42.059 -0.118 0.000 0.933 151 L HN 0.362 nan 8.230 nan 0.000 0.449 152 A N -0.155 122.594 122.820 -0.118 0.000 1.984 152 A HA -0.059 4.262 4.320 0.001 0.000 0.214 152 A C 2.119 179.702 177.584 -0.002 0.000 1.173 152 A CA 0.472 52.487 52.037 -0.036 0.000 0.673 152 A CB -0.227 18.755 19.000 -0.030 0.000 0.830 152 A HN 0.274 nan 8.150 nan 0.000 0.453 153 L N -0.996 120.202 121.223 -0.041 0.000 2.027 153 L HA -0.053 4.288 4.340 0.001 0.000 0.206 153 L C 2.079 179.080 176.870 0.217 0.000 1.074 153 L CA 1.910 56.782 54.840 0.053 0.000 0.745 153 L CB -0.746 41.329 42.059 0.026 0.000 0.898 153 L HN 0.323 nan 8.230 nan 0.000 0.433 154 F N 0.589 120.553 119.950 0.023 0.000 2.091 154 F HA -0.259 4.267 4.527 -0.001 0.000 0.299 154 F C 2.495 178.318 175.800 0.040 0.000 1.103 154 F CA 1.411 59.428 58.000 0.028 0.000 1.228 154 F CB -1.474 37.537 39.000 0.018 0.000 0.984 154 F HN 0.265 nan 8.300 nan 0.000 0.477 155 D N -0.517 120.023 120.400 0.233 0.000 2.097 155 D HA -0.133 4.508 4.640 0.001 0.000 0.195 155 D C 2.186 178.558 176.300 0.121 0.000 0.989 155 D CA 1.956 56.040 54.000 0.141 0.000 0.827 155 D CB -0.807 40.050 40.800 0.094 0.000 0.966 155 D HN 0.211 nan 8.370 nan 0.000 0.456 156 T N 0.547 115.171 114.554 0.118 0.000 2.721 156 T HA -0.158 4.193 4.350 0.001 0.000 0.268 156 T C 1.975 176.767 174.700 0.152 0.000 1.038 156 T CA 1.590 63.757 62.100 0.112 0.000 1.145 156 T CB -0.656 68.272 68.868 0.099 0.000 0.858 156 T HN 0.302 nan 8.240 nan 0.000 0.459 157 G N 0.610 109.521 108.800 0.184 0.000 2.408 157 G HA2 -0.122 3.838 3.960 0.001 0.000 0.217 157 G HA3 -0.122 3.838 3.960 0.001 0.000 0.217 157 G C 1.664 176.665 174.900 0.168 0.000 1.150 157 G CA 0.782 46.023 45.100 0.235 0.000 0.776 157 G HN 0.448 nan 8.290 nan 0.000 0.542 158 V N 0.750 120.733 119.914 0.114 0.000 2.229 158 V HA -0.147 3.973 4.120 0.001 0.000 0.243 158 V C 2.608 178.721 176.094 0.032 0.000 1.042 158 V CA 2.246 64.583 62.300 0.062 0.000 1.000 158 V CB -0.797 31.062 31.823 0.061 0.000 0.637 158 V HN 0.414 nan 8.190 nan 0.000 0.446 159 E N -0.073 120.153 120.200 0.043 0.000 2.114 159 E HA -0.256 4.094 4.350 0.001 0.000 0.199 159 E C 2.191 178.792 176.600 0.001 0.000 1.008 159 E CA 1.591 58.005 56.400 0.024 0.000 0.810 159 E CB -0.120 29.603 29.700 0.037 0.000 0.739 159 E HN 0.538 nan 8.360 nan 0.000 0.456 160 E N -1.267 118.945 120.200 0.019 0.000 2.299 160 E HA -0.000 4.350 4.350 0.001 0.000 0.193 160 E C 1.320 177.771 176.600 -0.248 0.000 0.998 160 E CA 0.877 57.258 56.400 -0.032 0.000 0.851 160 E CB 0.724 30.501 29.700 0.128 0.000 0.795 160 E HN 0.390 nan 8.360 nan 0.000 0.492 161 G N 0.310 108.974 108.800 -0.226 0.000 2.154 161 G HA2 -0.221 3.739 3.960 0.001 0.000 0.186 161 G HA3 -0.221 3.739 3.960 0.001 0.000 0.186 161 G C 0.515 175.154 174.900 -0.435 0.000 1.000 161 G CA 0.019 44.916 45.100 -0.338 0.000 0.664 161 G HN 0.213 nan 8.290 nan 0.000 0.513 162 F N 0.486 120.442 119.950 0.010 0.000 2.714 162 F HA 0.518 5.045 4.527 -0.000 0.000 0.294 162 F C 1.367 177.165 175.800 -0.005 0.000 1.120 162 F CA 0.002 58.004 58.000 0.004 0.000 1.398 162 F CB 0.456 39.460 39.000 0.007 0.000 1.120 162 F HN 0.123 nan 8.300 nan 0.000 0.589 163 I N 0.290 120.934 120.570 0.124 0.000 2.509 163 I HA 0.238 4.409 4.170 0.001 0.000 0.293 163 I C -0.382 175.752 176.117 0.027 0.000 1.020 163 I CA -1.029 60.307 61.300 0.061 0.000 1.088 163 I CB 2.052 40.081 38.000 0.048 0.000 1.267 163 I HN -0.243 nan 8.210 nan 0.000 0.430 164 K N 6.045 126.455 120.400 0.016 0.000 2.218 164 K HA 0.247 4.568 4.320 0.001 0.000 0.276 164 K C -1.773 174.837 176.600 0.016 0.000 1.022 164 K CA -1.359 54.935 56.287 0.011 0.000 0.946 164 K CB 0.921 33.428 32.500 0.012 0.000 1.000 164 K HN 0.227 nan 8.250 nan 0.000 0.468 165 P HA -0.237 nan 4.420 nan 0.000 0.216 165 P C 1.157 178.474 177.300 0.029 0.000 1.154 165 P CA 1.432 64.547 63.100 0.024 0.000 0.865 165 P CB 0.177 31.889 31.700 0.019 0.000 0.789 166 G N -0.406 108.412 108.800 0.030 0.000 2.403 166 G HA2 -0.154 3.807 3.960 0.001 0.000 0.216 166 G HA3 -0.154 3.807 3.960 0.001 0.000 0.216 166 G C 1.601 176.524 174.900 0.039 0.000 1.154 166 G CA 0.696 45.820 45.100 0.040 0.000 0.784 166 G HN 0.335 nan 8.290 nan 0.000 0.538 167 A N 0.632 123.468 122.820 0.027 0.000 2.125 167 A HA 0.028 4.348 4.320 0.001 0.000 0.219 167 A C 2.251 179.832 177.584 -0.006 0.000 1.156 167 A CA 1.876 53.921 52.037 0.014 0.000 0.671 167 A CB -0.307 18.692 19.000 -0.002 0.000 0.794 167 A HN 0.304 nan 8.150 nan 0.000 0.459 168 R N 0.946 121.452 120.500 0.011 0.000 2.148 168 R HA 0.000 4.341 4.340 0.001 0.000 0.223 168 R C 0.925 177.247 176.300 0.037 0.000 1.088 168 R CA 1.453 57.569 56.100 0.027 0.000 0.985 168 R CB -0.588 29.746 30.300 0.057 0.000 0.880 168 R HN 0.473 nan 8.270 nan 0.000 0.451 169 N N 0.449 119.165 118.700 0.027 0.000 2.521 169 N HA -0.010 4.731 4.740 0.001 0.000 0.188 169 N C 1.110 176.622 175.510 0.003 0.000 1.146 169 N CA 0.535 53.587 53.050 0.005 0.000 0.893 169 N CB 0.091 38.584 38.487 0.010 0.000 0.975 169 N HN 0.359 nan 8.380 nan 0.000 0.451 170 I N 0.186 120.776 120.570 0.033 0.000 2.546 170 I HA -0.096 4.074 4.170 0.001 0.000 0.255 170 I C 0.319 176.473 176.117 0.062 0.000 1.163 170 I CA 0.523 61.860 61.300 0.062 0.000 1.457 170 I CB 0.127 38.158 38.000 0.052 0.000 1.092 170 I HN -0.183 nan 8.210 nan 0.000 0.434 171 V N 2.737 122.687 119.914 0.060 0.000 2.408 171 V HA 0.109 4.229 4.120 0.001 0.000 0.267 171 V C 0.111 176.231 176.094 0.043 0.000 1.047 171 V CA -0.215 62.142 62.300 0.094 0.000 0.937 171 V CB 1.285 33.226 31.823 0.197 0.000 0.999 171 V HN -0.093 nan 8.190 nan 0.000 0.472 172 V N 5.881 125.816 119.914 0.034 0.000 2.294 172 V HA 0.456 4.576 4.120 0.001 0.000 0.272 172 V C 0.333 176.445 176.094 0.029 0.000 1.027 172 V CA -0.107 62.193 62.300 -0.000 0.000 0.823 172 V CB 1.238 33.060 31.823 -0.002 0.000 1.030 172 V HN 1.024 nan 8.190 nan 0.000 0.457 173 S N 3.804 119.522 115.700 0.031 0.000 2.638 173 S HA 1.015 5.485 4.470 0.001 0.000 0.302 173 S C -0.423 174.204 174.600 0.044 0.000 1.096 173 S CA -0.280 57.949 58.200 0.048 0.000 0.953 173 S CB 2.710 65.947 63.200 0.061 0.000 1.107 173 S HN 1.344 nan 8.310 nan 0.000 0.503 174 A N 0.742 123.596 122.820 0.057 0.000 2.586 174 A HA 0.803 5.123 4.320 0.001 0.000 0.291 174 A C -2.788 174.831 177.584 0.057 0.000 1.062 174 A CA -1.191 50.875 52.037 0.047 0.000 0.666 174 A CB 0.643 19.665 19.000 0.038 0.000 1.281 174 A HN 0.571 nan 8.150 nan 0.000 0.421 175 P HA 0.095 nan 4.420 nan 0.000 0.245 175 P C 0.457 177.772 177.300 0.024 0.000 1.203 175 P CA 1.248 64.371 63.100 0.038 0.000 0.792 175 P CB 0.282 31.996 31.700 0.023 0.000 0.997 176 T N -5.134 109.434 114.554 0.023 0.000 2.912 176 T HA 0.657 5.008 4.350 0.001 0.000 0.299 176 T C 1.143 175.854 174.700 0.019 0.000 1.052 176 T CA -0.214 61.894 62.100 0.013 0.000 0.996 176 T CB 1.892 70.763 68.868 0.005 0.000 1.070 176 T HN -0.096 nan 8.240 nan 0.000 0.465 177 A N 2.407 125.235 122.820 0.014 0.000 1.927 177 A HA -0.141 4.179 4.320 0.001 0.000 0.220 177 A C 2.238 179.831 177.584 0.016 0.000 1.185 177 A CA 2.370 54.415 52.037 0.013 0.000 0.639 177 A CB -0.971 18.031 19.000 0.004 0.000 0.820 177 A HN 1.010 nan 8.150 nan 0.000 0.451 178 K N -0.441 119.968 120.400 0.014 0.000 2.009 178 K HA -0.242 4.079 4.320 0.001 0.000 0.210 178 K C 2.133 178.748 176.600 0.026 0.000 1.049 178 K CA 1.928 58.226 56.287 0.018 0.000 0.929 178 K CB -0.237 32.270 32.500 0.012 0.000 0.714 178 K HN 0.635 nan 8.250 nan 0.000 0.440 179 E N 0.304 120.518 120.200 0.025 0.000 2.072 179 E HA -0.133 4.218 4.350 0.001 0.000 0.191 179 E C 0.853 177.476 176.600 0.038 0.000 0.985 179 E CA 0.183 56.601 56.400 0.030 0.000 0.801 179 E CB -0.036 29.679 29.700 0.025 0.000 0.750 179 E HN 0.175 nan 8.360 nan 0.000 0.452 186 E N 0.084 120.344 120.200 0.100 0.000 2.496 186 E HA 0.131 4.482 4.350 0.001 0.000 0.202 186 E C -0.418 176.289 176.600 0.178 0.000 1.021 186 E CA -0.420 56.038 56.400 0.096 0.000 1.015 186 E CB 0.101 29.851 29.700 0.083 0.000 1.102 186 E HN 0.008 nan 8.360 nan 0.000 0.452 187 Y N 1.561 121.873 120.300 0.020 0.000 2.333 187 Y HA 0.343 4.894 4.550 0.001 0.000 0.324 187 Y C -0.987 174.922 175.900 0.015 0.000 1.033 187 Y CA -0.515 57.602 58.100 0.028 0.000 1.224 187 Y CB 1.457 39.949 38.460 0.053 0.000 1.120 187 Y HN 0.208 nan 8.280 nan 0.000 0.457 188 T N 0.000 114.314 114.554 -0.401 0.000 3.816 188 T HA 0.000 4.351 4.350 0.001 0.000 0.228 188 T CA 0.000 61.885 62.100 -0.358 0.000 1.349 188 T CB 0.000 68.760 68.868 -0.180 0.000 0.612 188 T HN 0.000 nan 8.240 nan 0.000 0.658