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 3m6j_1_C DATA FIRST_RESID 5 DATA SEQUENCE PAGRXPLTVH RNVGRWLSEI LHASIRDTGV SSRIEFVRRT LHGWVREEYS DATA SEQUENCE ETELPNAVYR NLYFPVLDAQ XXHAGSGKIE TISECDRLKN LVRNVTDTLV DATA SEQUENCE ENYPQGLESE ALLIALDGVK LELARIRKDI EXYGD 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.141 177.300 -0.264 0.000 1.155 5 P CA 0.000 62.706 63.100 -0.657 0.000 0.800 5 P CB 0.000 30.635 31.700 -1.775 0.000 0.726 6 A N 0.218 122.968 122.820 -0.117 0.000 2.264 6 A HA 0.462 4.782 4.320 -0.000 0.000 0.207 6 A C 1.055 178.632 177.584 -0.011 0.000 1.196 6 A CA 1.322 53.322 52.037 -0.062 0.000 0.778 6 A CB -0.209 18.764 19.000 -0.046 0.000 0.779 6 A HN 0.597 nan 8.150 nan 0.000 0.483 7 G N -1.278 107.565 108.800 0.071 0.000 2.990 7 G HA2 0.657 4.617 3.960 -0.000 0.000 0.208 7 G HA3 0.657 4.617 3.960 -0.000 0.000 0.208 7 G C -0.234 174.675 174.900 0.015 0.000 1.334 7 G CA -0.669 44.446 45.100 0.024 0.000 1.024 7 G HN 0.398 nan 8.290 nan 0.000 0.574 11 L N -0.072 121.190 121.223 0.065 0.000 2.079 11 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 11 L C 2.233 179.086 176.870 -0.030 0.000 1.081 11 L CA 2.327 57.130 54.840 -0.061 0.000 0.752 11 L CB -0.790 41.103 42.059 -0.276 0.000 0.896 11 L HN 0.798 nan 8.230 nan 0.000 0.433 12 T N -3.536 110.994 114.554 -0.040 0.000 2.833 12 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 12 T C 1.720 176.359 174.700 -0.101 0.000 1.054 12 T CA 1.294 63.353 62.100 -0.070 0.000 1.135 12 T CB -0.580 68.257 68.868 -0.051 0.000 0.869 12 T HN 0.131 nan 8.240 nan 0.000 0.466 13 V N 0.971 120.840 119.914 -0.075 0.000 2.446 13 V HA -0.069 4.051 4.120 -0.000 0.000 0.244 13 V C 2.765 178.770 176.094 -0.148 0.000 1.039 13 V CA 1.195 63.425 62.300 -0.118 0.000 1.045 13 V CB -0.698 31.076 31.823 -0.081 0.000 0.681 13 V HN 0.555 nan 8.190 nan 0.000 0.459 14 H N 0.397 119.442 119.070 -0.041 0.000 2.352 14 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 14 H C 2.511 177.618 175.328 -0.367 0.000 1.097 14 H CA 2.176 58.190 56.048 -0.057 0.000 1.311 14 H CB -0.037 29.763 29.762 0.063 0.000 1.377 14 H HN 0.312 nan 8.280 nan 0.000 0.504 15 R N 0.693 121.075 120.500 -0.196 0.000 2.083 15 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 15 R C 1.943 177.979 176.300 -0.439 0.000 1.137 15 R CA 1.499 57.411 56.100 -0.314 0.000 0.951 15 R CB 0.116 30.283 30.300 -0.220 0.000 0.851 15 R HN 0.259 nan 8.270 nan 0.000 0.434 16 N N 0.074 118.468 118.700 -0.510 0.000 2.120 16 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 16 N C 1.806 176.631 175.510 -1.143 0.000 1.024 16 N CA 1.450 53.940 53.050 -0.933 0.000 0.852 16 N CB -0.385 37.435 38.487 -1.110 0.000 1.003 16 N HN 0.076 nan 8.380 nan 0.000 0.424 17 V N 0.918 120.458 119.914 -0.624 0.000 2.343 17 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 17 V C 2.472 178.485 176.094 -0.135 0.000 1.051 17 V CA 1.960 64.170 62.300 -0.149 0.000 1.036 17 V CB -1.302 30.623 31.823 0.169 0.000 0.654 17 V HN 0.342 nan 8.190 nan 0.000 0.451 18 G N -0.346 108.173 108.800 -0.469 0.000 2.469 18 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 18 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 18 G C 1.742 176.489 174.900 -0.254 0.000 1.150 18 G CA 1.121 45.912 45.100 -0.514 0.000 0.763 18 G HN 0.438 nan 8.290 nan 0.000 0.561 19 R N -0.979 119.330 120.500 -0.319 0.000 2.066 19 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 19 R C 2.396 178.668 176.300 -0.048 0.000 1.131 19 R CA 1.370 57.336 56.100 -0.224 0.000 0.955 19 R CB -0.286 29.819 30.300 -0.325 0.000 0.851 19 R HN 0.464 nan 8.270 nan 0.000 0.432 20 W N 1.077 122.355 121.300 -0.037 0.000 2.355 20 W HA -0.132 4.528 4.660 -0.000 0.000 0.309 20 W C 2.034 178.553 176.519 -0.000 0.000 1.206 20 W CA 0.639 57.975 57.345 -0.015 0.000 1.284 20 W CB -0.996 28.461 29.460 -0.005 0.000 1.145 20 W HN 0.158 nan 8.180 nan 0.000 0.502 21 L N -0.017 121.348 121.223 0.236 0.000 2.046 21 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 21 L C 2.718 179.656 176.870 0.115 0.000 1.077 21 L CA 1.756 56.685 54.840 0.149 0.000 0.747 21 L CB -1.238 40.896 42.059 0.126 0.000 0.896 21 L HN -0.084 nan 8.230 nan 0.000 0.432 22 S N -0.381 115.375 115.700 0.094 0.000 2.382 22 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 22 S C 1.839 176.577 174.600 0.228 0.000 1.027 22 S CA 1.423 59.713 58.200 0.151 0.000 0.991 22 S CB -0.107 63.154 63.200 0.101 0.000 0.823 22 S HN 0.429 nan 8.310 nan 0.000 0.469 23 E N 0.322 120.600 120.200 0.131 0.000 2.077 23 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 23 E C 2.028 178.692 176.600 0.106 0.000 0.989 23 E CA 1.505 57.962 56.400 0.096 0.000 0.800 23 E CB -0.253 29.499 29.700 0.087 0.000 0.746 23 E HN 0.574 nan 8.360 nan 0.000 0.452 24 I N 0.664 121.294 120.570 0.100 0.000 2.179 24 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 24 I C 2.464 178.627 176.117 0.077 0.000 1.088 24 I CA 0.552 61.891 61.300 0.066 0.000 1.357 24 I CB -0.164 37.872 38.000 0.060 0.000 1.051 24 I HN 0.117 nan 8.210 nan 0.000 0.409 25 L N 0.520 121.802 121.223 0.099 0.000 2.042 25 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 25 L C 2.456 179.351 176.870 0.042 0.000 1.076 25 L CA 2.107 56.985 54.840 0.064 0.000 0.749 25 L CB -0.831 41.260 42.059 0.053 0.000 0.893 25 L HN 0.225 nan 8.230 nan 0.000 0.432 26 H N -1.141 117.946 119.070 0.028 0.000 2.456 26 H HA 0.005 4.561 4.556 -0.000 0.000 0.296 26 H C 2.002 177.343 175.328 0.023 0.000 1.079 26 H CA 1.313 57.380 56.048 0.032 0.000 1.322 26 H CB -0.113 29.676 29.762 0.045 0.000 1.388 26 H HN 0.488 nan 8.280 nan 0.000 0.538 27 A N -0.483 122.401 122.820 0.107 0.000 2.195 27 A HA 0.095 4.414 4.320 -0.000 0.000 0.210 27 A C 1.618 179.219 177.584 0.029 0.000 1.165 27 A CA 0.862 52.929 52.037 0.051 0.000 0.806 27 A CB 0.187 19.189 19.000 0.003 0.000 0.847 27 A HN 0.397 nan 8.150 nan 0.000 0.482 28 S N -1.844 113.870 115.700 0.023 0.000 2.960 28 S HA 0.146 4.616 4.470 -0.000 0.000 0.256 28 S C 1.082 175.685 174.600 0.004 0.000 1.017 28 S CA 0.295 58.503 58.200 0.013 0.000 1.144 28 S CB -0.757 62.452 63.200 0.015 0.000 1.109 28 S HN 0.195 nan 8.310 nan 0.000 0.638 29 I N 2.802 123.368 120.570 -0.007 0.000 2.236 29 I HA -0.147 4.023 4.170 -0.000 0.000 0.249 29 I C 2.372 178.484 176.117 -0.009 0.000 1.102 29 I CA 1.667 62.956 61.300 -0.018 0.000 1.365 29 I CB 0.003 37.975 38.000 -0.046 0.000 1.051 29 I HN 0.294 nan 8.210 nan 0.000 0.420 30 R N -0.126 120.371 120.500 -0.006 0.000 2.240 30 R HA 0.014 4.354 4.340 -0.000 0.000 0.203 30 R C 0.040 176.339 176.300 -0.001 0.000 1.011 30 R CA 0.310 56.408 56.100 -0.004 0.000 1.007 30 R CB -0.184 30.114 30.300 -0.003 0.000 0.911 30 R HN 0.319 nan 8.270 nan 0.000 0.468 31 D N 1.367 121.768 120.400 0.001 0.000 2.435 31 D HA -0.007 4.633 4.640 -0.000 0.000 0.230 31 D C 1.108 177.409 176.300 0.002 0.000 1.215 31 D CA 0.304 54.305 54.000 0.002 0.000 0.947 31 D CB 1.479 42.281 40.800 0.004 0.000 1.048 31 D HN 0.212 nan 8.370 nan 0.000 0.512 32 T N -1.286 113.268 114.554 -0.000 0.000 2.995 32 T HA -0.064 4.285 4.350 -0.000 0.000 0.269 32 T C 1.984 176.684 174.700 -0.001 0.000 1.091 32 T CA 0.708 62.808 62.100 -0.000 0.000 1.128 32 T CB 0.051 68.918 68.868 -0.003 0.000 0.891 32 T HN 0.288 nan 8.240 nan 0.000 0.492 33 G N 0.934 109.732 108.800 -0.003 0.000 2.432 33 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.219 33 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.219 33 G C 1.525 176.425 174.900 0.000 0.000 1.135 33 G CA 0.895 45.992 45.100 -0.005 0.000 0.767 33 G HN 0.493 nan 8.290 nan 0.000 0.550 34 V N 1.440 121.357 119.914 0.006 0.000 2.331 34 V HA -0.118 4.001 4.120 -0.000 0.000 0.242 34 V C 3.216 179.322 176.094 0.021 0.000 1.034 34 V CA 2.148 64.455 62.300 0.012 0.000 1.027 34 V CB -0.265 31.564 31.823 0.011 0.000 0.667 34 V HN 0.578 nan 8.190 nan 0.000 0.457 35 S N 1.434 117.144 115.700 0.018 0.000 2.382 35 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 35 S C 2.158 176.778 174.600 0.033 0.000 1.027 35 S CA 1.796 60.010 58.200 0.023 0.000 0.991 35 S CB -0.761 62.447 63.200 0.013 0.000 0.823 35 S HN 0.711 nan 8.310 nan 0.000 0.469 36 S N 2.365 118.081 115.700 0.027 0.000 2.382 36 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 36 S C 2.021 176.659 174.600 0.063 0.000 1.027 36 S CA 0.773 58.993 58.200 0.035 0.000 0.991 36 S CB -0.555 62.650 63.200 0.008 0.000 0.823 36 S HN 0.589 nan 8.310 nan 0.000 0.469 37 R N 0.476 121.006 120.500 0.050 0.000 2.066 37 R HA 0.104 4.444 4.340 -0.000 0.000 0.232 37 R C 2.301 178.684 176.300 0.137 0.000 1.131 37 R CA 1.473 57.623 56.100 0.084 0.000 0.955 37 R CB -0.476 29.849 30.300 0.043 0.000 0.851 37 R HN 0.374 nan 8.270 nan 0.000 0.432 38 I N 1.401 122.021 120.570 0.084 0.000 2.208 38 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 38 I C 1.974 178.124 176.117 0.053 0.000 1.097 38 I CA 1.622 62.961 61.300 0.065 0.000 1.363 38 I CB -1.053 36.978 38.000 0.052 0.000 1.051 38 I HN 0.261 nan 8.210 nan 0.000 0.413 39 E N 0.250 120.492 120.200 0.070 0.000 2.077 39 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 39 E C 2.148 178.792 176.600 0.073 0.000 0.989 39 E CA 1.222 57.661 56.400 0.065 0.000 0.800 39 E CB -0.299 29.448 29.700 0.078 0.000 0.746 39 E HN 0.424 nan 8.360 nan 0.000 0.452 40 F N 1.113 121.039 119.950 -0.039 0.000 2.134 40 F HA -0.225 4.302 4.527 0.000 0.000 0.299 40 F C 2.011 177.741 175.800 -0.117 0.000 1.097 40 F CA 1.140 59.104 58.000 -0.061 0.000 1.264 40 F CB -0.258 38.713 39.000 -0.049 0.000 1.001 40 F HN -0.201 nan 8.300 nan 0.000 0.479 41 V N 1.190 120.992 119.914 -0.187 0.000 2.358 41 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 41 V C 2.601 178.442 176.094 -0.422 0.000 1.047 41 V CA 2.234 64.313 62.300 -0.369 0.000 1.035 41 V CB -0.881 30.872 31.823 -0.115 0.000 0.658 41 V HN 0.357 nan 8.190 nan 0.000 0.452 42 R N 0.322 120.663 120.500 -0.264 0.000 2.073 42 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 42 R C 2.482 178.539 176.300 -0.404 0.000 1.134 42 R CA 2.028 57.943 56.100 -0.309 0.000 0.952 42 R CB -0.279 29.897 30.300 -0.205 0.000 0.850 42 R HN 0.354 nan 8.270 nan 0.000 0.433 43 R N 0.265 120.608 120.500 -0.261 0.000 2.081 43 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 43 R C 1.935 178.071 176.300 -0.274 0.000 1.131 43 R CA 2.490 58.502 56.100 -0.147 0.000 0.960 43 R CB -0.949 29.317 30.300 -0.056 0.000 0.856 43 R HN 0.253 nan 8.270 nan 0.000 0.436 44 T N 1.165 115.391 114.554 -0.547 0.000 2.684 44 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 44 T C 1.729 175.905 174.700 -0.874 0.000 1.036 44 T CA 1.747 63.404 62.100 -0.739 0.000 1.148 44 T CB -0.221 67.997 68.868 -1.085 0.000 0.863 44 T HN 0.163 nan 8.240 nan 0.000 0.436 45 L N -0.043 120.625 121.223 -0.925 0.000 2.141 45 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 45 L C 2.546 179.021 176.870 -0.659 0.000 1.094 45 L CA 1.291 55.604 54.840 -0.878 0.000 0.763 45 L CB -0.598 40.877 42.059 -0.973 0.000 0.908 45 L HN 0.336 nan 8.230 nan 0.000 0.437 46 H N 0.312 118.924 119.070 -0.762 0.000 2.352 46 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 46 H C 2.069 177.456 175.328 0.098 0.000 1.097 46 H CA 1.668 57.572 56.048 -0.240 0.000 1.311 46 H CB -0.232 29.467 29.762 -0.105 0.000 1.377 46 H HN 0.219 nan 8.280 nan 0.000 0.504 47 G N -0.430 108.370 108.800 -0.001 0.000 2.433 47 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 47 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 47 G C 1.157 176.171 174.900 0.190 0.000 1.186 47 G CA 0.677 45.822 45.100 0.075 0.000 0.779 47 G HN 0.413 nan 8.290 nan 0.000 0.543 48 W N 0.310 121.567 121.300 -0.073 0.000 2.335 48 W HA -0.044 4.616 4.660 -0.000 0.000 0.311 48 W C 2.724 179.256 176.519 0.022 0.000 1.213 48 W CA 0.576 57.908 57.345 -0.020 0.000 1.274 48 W CB -1.461 27.995 29.460 -0.006 0.000 1.148 48 W HN 0.102 nan 8.180 nan 0.000 0.498 49 V N 1.060 121.109 119.914 0.225 0.000 2.407 49 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 49 V C 2.634 178.779 176.094 0.085 0.000 1.055 49 V CA 2.513 64.852 62.300 0.066 0.000 1.049 49 V CB -0.459 31.245 31.823 -0.197 0.000 0.662 49 V HN 0.063 nan 8.190 nan 0.000 0.455 50 R N 0.554 121.023 120.500 -0.050 0.000 2.096 50 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 50 R C 2.063 178.286 176.300 -0.128 0.000 1.127 50 R CA 2.161 58.073 56.100 -0.314 0.000 0.968 50 R CB -0.489 29.472 30.300 -0.564 0.000 0.861 50 R HN 0.688 nan 8.270 nan 0.000 0.440 51 E N -0.157 120.023 120.200 -0.034 0.000 2.152 51 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 51 E C 1.714 178.285 176.600 -0.049 0.000 0.983 51 E CA 1.261 57.640 56.400 -0.035 0.000 0.818 51 E CB 0.016 29.705 29.700 -0.019 0.000 0.758 51 E HN 0.523 nan 8.360 nan 0.000 0.467 52 E N -0.368 119.827 120.200 -0.010 0.000 2.208 52 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 52 E C -0.215 176.106 176.600 -0.465 0.000 0.988 52 E CA 0.685 56.984 56.400 -0.168 0.000 0.828 52 E CB 0.167 29.844 29.700 -0.039 0.000 0.763 52 E HN 0.214 nan 8.360 nan 0.000 0.478 53 Y N 0.212 120.492 120.300 -0.032 0.000 2.446 53 Y HA 0.182 4.732 4.550 -0.000 0.000 0.345 53 Y C 0.459 176.320 175.900 -0.066 0.000 0.984 53 Y CA -1.203 56.875 58.100 -0.036 0.000 1.058 53 Y CB 1.664 40.108 38.460 -0.027 0.000 1.220 53 Y HN -0.158 nan 8.280 nan 0.000 0.455 54 S N 0.118 115.866 115.700 0.080 0.000 2.600 54 S HA 0.048 4.518 4.470 -0.000 0.000 0.265 54 S C 1.077 175.693 174.600 0.027 0.000 1.325 54 S CA -0.355 57.860 58.200 0.025 0.000 1.002 54 S CB 1.200 64.412 63.200 0.019 0.000 0.921 54 S HN 0.826 nan 8.310 nan 0.000 0.554 55 E N 1.063 121.260 120.200 -0.006 0.000 2.204 55 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 55 E C 1.671 178.279 176.600 0.013 0.000 0.990 55 E CA 1.942 58.336 56.400 -0.009 0.000 0.821 55 E CB -0.841 28.850 29.700 -0.015 0.000 0.750 55 E HN 0.783 nan 8.360 nan 0.000 0.477 56 T N 0.455 115.021 114.554 0.020 0.000 2.701 56 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 56 T C 1.474 176.196 174.700 0.038 0.000 1.040 56 T CA 1.555 63.671 62.100 0.025 0.000 1.147 56 T CB -0.258 68.624 68.868 0.023 0.000 0.865 56 T HN 0.318 nan 8.240 nan 0.000 0.426 57 E N 0.235 120.474 120.200 0.065 0.000 2.106 57 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 57 E C 0.348 176.975 176.600 0.046 0.000 0.984 57 E CA 0.549 57.004 56.400 0.092 0.000 0.806 57 E CB 0.095 29.927 29.700 0.220 0.000 0.750 57 E HN 0.190 nan 8.360 nan 0.000 0.458 58 L N 0.799 122.048 121.223 0.044 0.000 2.492 58 L HA 0.375 4.715 4.340 -0.000 0.000 0.258 58 L C -2.943 173.943 176.870 0.027 0.000 1.028 58 L CA -2.298 52.547 54.840 0.008 0.000 0.900 58 L CB 1.581 43.626 42.059 -0.023 0.000 1.191 58 L HN -0.287 nan 8.230 nan 0.000 0.459 59 P HA 0.235 nan 4.420 nan 0.000 0.272 59 P C 0.210 177.568 177.300 0.097 0.000 1.223 59 P CA -0.025 63.104 63.100 0.048 0.000 0.784 59 P CB 0.794 32.518 31.700 0.040 0.000 0.923 60 N N 2.344 121.105 118.700 0.101 0.000 2.060 60 N HA -0.268 4.472 4.740 -0.000 0.000 0.195 60 N C 1.676 177.295 175.510 0.183 0.000 1.028 60 N CA 2.290 55.450 53.050 0.182 0.000 0.861 60 N CB -0.794 37.774 38.487 0.134 0.000 1.029 60 N HN 0.421 nan 8.380 nan 0.000 0.428 61 A N -0.297 122.587 122.820 0.106 0.000 1.917 61 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 61 A C 2.414 180.044 177.584 0.077 0.000 1.182 61 A CA 2.085 54.168 52.037 0.075 0.000 0.633 61 A CB -0.927 18.102 19.000 0.047 0.000 0.819 61 A HN 0.211 nan 8.150 nan 0.000 0.448 62 V N -1.678 118.287 119.914 0.086 0.000 2.346 62 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 62 V C 2.301 178.466 176.094 0.117 0.000 1.037 62 V CA 1.719 64.061 62.300 0.069 0.000 1.029 62 V CB -1.176 30.673 31.823 0.042 0.000 0.663 62 V HN 0.674 nan 8.190 nan 0.000 0.454 63 Y N 1.937 122.256 120.300 0.032 0.000 2.069 63 Y HA -0.326 4.224 4.550 -0.000 0.000 0.278 63 Y C 2.673 178.677 175.900 0.172 0.000 1.175 63 Y CA 1.984 60.125 58.100 0.068 0.000 1.134 63 Y CB -0.522 37.968 38.460 0.049 0.000 0.965 63 Y HN 0.098 nan 8.280 nan 0.000 0.498 64 R N -0.164 120.330 120.500 -0.011 0.000 2.159 64 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 64 R C 1.054 177.379 176.300 0.042 0.000 1.131 64 R CA 1.693 57.752 56.100 -0.068 0.000 0.982 64 R CB -0.348 29.956 30.300 0.007 0.000 0.868 64 R HN 0.504 nan 8.270 nan 0.000 0.453 65 N N -0.847 117.880 118.700 0.044 0.000 2.187 65 N HA 0.025 4.765 4.740 -0.000 0.000 0.212 65 N C 0.664 176.171 175.510 -0.005 0.000 1.152 65 N CA -0.238 52.846 53.050 0.057 0.000 0.872 65 N CB 0.501 39.006 38.487 0.029 0.000 1.025 65 N HN -0.034 nan 8.380 nan 0.000 0.514 66 L N -0.216 120.991 121.223 -0.027 0.000 1.994 66 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 66 L C 0.894 177.544 176.870 -0.367 0.000 1.071 66 L CA 1.919 56.665 54.840 -0.157 0.000 0.745 66 L CB -0.351 41.663 42.059 -0.075 0.000 0.892 66 L HN 0.266 nan 8.230 nan 0.000 0.431 67 Y N -2.639 117.565 120.300 -0.161 0.000 2.457 67 Y HA 0.158 4.708 4.550 0.000 0.000 0.263 67 Y C 0.324 175.721 175.900 -0.838 0.000 1.164 67 Y CA -0.100 57.730 58.100 -0.450 0.000 1.274 67 Y CB 0.144 38.306 38.460 -0.498 0.000 1.097 67 Y HN 0.015 nan 8.280 nan 0.000 0.523 68 F N 1.314 121.243 119.950 -0.035 0.000 2.597 68 F HA 0.350 4.877 4.527 -0.000 0.000 0.336 68 F C -2.428 173.345 175.800 -0.046 0.000 1.432 68 F CA -2.440 55.527 58.000 -0.055 0.000 1.120 68 F CB 0.238 39.169 39.000 -0.114 0.000 1.253 68 F HN -0.150 nan 8.300 nan 0.000 0.546 69 P HA 0.134 nan 4.420 nan 0.000 0.274 69 P C -0.314 177.016 177.300 0.050 0.000 1.237 69 P CA -0.104 63.002 63.100 0.008 0.000 0.793 69 P CB 2.220 33.881 31.700 -0.064 0.000 0.977 70 V N 3.245 123.177 119.914 0.029 0.000 2.348 70 V HA 0.168 4.288 4.120 -0.000 0.000 0.270 70 V C 0.749 176.840 176.094 -0.006 0.000 1.037 70 V CA -0.445 61.878 62.300 0.038 0.000 0.872 70 V CB 0.263 32.105 31.823 0.033 0.000 1.002 70 V HN 0.361 nan 8.190 nan 0.000 0.464 71 L N 3.154 124.354 121.223 -0.039 0.000 2.417 71 L HA 0.399 4.739 4.340 -0.000 0.000 0.268 71 L C 1.010 177.836 176.870 -0.074 0.000 1.158 71 L CA 0.015 54.790 54.840 -0.108 0.000 0.819 71 L CB 0.411 42.304 42.059 -0.277 0.000 1.112 71 L HN 0.798 nan 8.230 nan 0.000 0.458 72 D N 1.512 121.875 120.400 -0.061 0.000 2.368 72 D HA 0.463 5.103 4.640 -0.000 0.000 0.240 72 D C 0.388 176.660 176.300 -0.047 0.000 1.169 72 D CA -0.029 53.946 54.000 -0.042 0.000 0.906 72 D CB 0.853 41.632 40.800 -0.035 0.000 1.187 72 D HN 0.823 nan 8.370 nan 0.000 0.435 73 A N 0.888 123.690 122.820 -0.030 0.000 2.473 73 A HA 0.585 4.905 4.320 -0.000 0.000 0.282 73 A C 0.623 178.174 177.584 -0.055 0.000 1.163 73 A CA 0.876 52.895 52.037 -0.030 0.000 0.827 73 A CB -0.945 18.045 19.000 -0.016 0.000 1.098 73 A HN 1.260 nan 8.150 nan 0.000 0.515 78 A N 0.131 123.071 122.820 0.200 0.000 2.312 78 A HA 0.579 4.899 4.320 -0.000 0.000 0.326 78 A C 0.971 178.612 177.584 0.096 0.000 1.172 78 A CA 0.221 52.323 52.037 0.108 0.000 0.821 78 A CB 0.750 19.797 19.000 0.079 0.000 1.166 78 A HN 0.738 nan 8.150 nan 0.000 0.493 79 G N -0.194 108.647 108.800 0.068 0.000 3.126 79 G HA2 0.158 4.118 3.960 -0.000 0.000 0.224 79 G HA3 0.158 4.118 3.960 -0.000 0.000 0.224 79 G C 1.235 176.160 174.900 0.042 0.000 1.142 79 G CA 0.953 46.089 45.100 0.060 0.000 0.759 79 G HN 1.055 nan 8.290 nan 0.000 0.550 80 S N -0.375 115.346 115.700 0.036 0.000 2.481 80 S HA 0.273 4.743 4.470 -0.000 0.000 0.231 80 S C 2.070 176.681 174.600 0.018 0.000 0.996 80 S CA 1.184 59.398 58.200 0.024 0.000 0.942 80 S CB -0.199 63.014 63.200 0.021 0.000 0.768 80 S HN 1.396 nan 8.310 nan 0.000 0.520 81 G N 0.659 109.472 108.800 0.022 0.000 2.179 81 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 81 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 81 G C -0.079 174.827 174.900 0.010 0.000 0.977 81 G CA 0.463 45.570 45.100 0.011 0.000 0.641 81 G HN 0.633 nan 8.290 nan 0.000 0.533 82 K N -0.406 120.002 120.400 0.014 0.000 2.318 82 K HA 0.670 4.990 4.320 -0.000 0.000 0.249 82 K C -0.125 176.483 176.600 0.014 0.000 0.942 82 K CA -1.074 55.219 56.287 0.011 0.000 0.808 82 K CB 1.983 34.489 32.500 0.009 0.000 1.189 82 K HN 0.127 nan 8.250 nan 0.000 0.428 83 I N 2.595 123.172 120.570 0.011 0.000 2.322 83 I HA 0.041 4.211 4.170 -0.000 0.000 0.292 83 I C 0.616 176.741 176.117 0.013 0.000 1.060 83 I CA 0.446 61.752 61.300 0.010 0.000 1.309 83 I CB 0.526 38.529 38.000 0.005 0.000 1.415 83 I HN 0.683 nan 8.210 nan 0.000 0.492 84 E N 3.066 123.276 120.200 0.016 0.000 2.572 84 E HA 0.077 4.427 4.350 -0.000 0.000 0.220 84 E C -0.013 176.600 176.600 0.021 0.000 0.945 84 E CA 0.009 56.420 56.400 0.020 0.000 1.070 84 E CB 0.964 30.677 29.700 0.021 0.000 1.090 84 E HN 0.745 nan 8.360 nan 0.000 0.506 85 T N -2.445 112.120 114.554 0.018 0.000 2.906 85 T HA 0.325 4.675 4.350 -0.000 0.000 0.295 85 T C 0.951 175.658 174.700 0.012 0.000 1.061 85 T CA -0.832 61.279 62.100 0.018 0.000 1.000 85 T CB 1.376 70.256 68.868 0.021 0.000 1.103 85 T HN -0.236 nan 8.240 nan 0.000 0.486 86 I N 1.394 121.971 120.570 0.011 0.000 2.226 86 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 86 I C 2.783 178.901 176.117 0.002 0.000 1.100 86 I CA 1.547 62.850 61.300 0.005 0.000 1.374 86 I CB -1.609 36.394 38.000 0.004 0.000 1.057 86 I HN 0.893 nan 8.210 nan 0.000 0.413 87 S N 0.509 116.212 115.700 0.006 0.000 2.359 87 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 87 S C 1.923 176.520 174.600 -0.004 0.000 1.035 87 S CA 1.460 59.664 58.200 0.006 0.000 1.018 87 S CB -0.068 63.143 63.200 0.018 0.000 0.876 87 S HN 0.372 nan 8.310 nan 0.000 0.448 88 E N 0.552 120.749 120.200 -0.005 0.000 2.077 88 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 88 E C 2.427 179.011 176.600 -0.027 0.000 0.989 88 E CA 1.143 57.528 56.400 -0.024 0.000 0.800 88 E CB -0.924 28.766 29.700 -0.016 0.000 0.746 88 E HN 0.616 nan 8.360 nan 0.000 0.452 89 C N 1.459 120.751 119.300 -0.014 0.000 2.398 89 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 89 C C 2.278 177.254 174.990 -0.023 0.000 1.222 89 C CA 0.827 59.836 59.018 -0.015 0.000 1.746 89 C CB -0.881 26.854 27.740 -0.007 0.000 2.039 89 C HN 0.418 nan 8.230 nan 0.000 0.470 90 D N -0.077 120.311 120.400 -0.021 0.000 2.123 90 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 90 D C 2.298 178.575 176.300 -0.038 0.000 0.992 90 D CA 1.087 55.071 54.000 -0.026 0.000 0.833 90 D CB -0.527 40.262 40.800 -0.018 0.000 0.954 90 D HN 0.508 nan 8.370 nan 0.000 0.455 91 R N 0.347 120.822 120.500 -0.041 0.000 2.066 91 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 91 R C 2.467 178.725 176.300 -0.070 0.000 1.131 91 R CA 0.732 56.798 56.100 -0.056 0.000 0.955 91 R CB -0.213 30.044 30.300 -0.071 0.000 0.851 91 R HN 0.166 nan 8.270 nan 0.000 0.432 92 L N 0.644 121.830 121.223 -0.062 0.000 2.093 92 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 92 L C 2.672 179.508 176.870 -0.058 0.000 1.085 92 L CA 1.402 56.209 54.840 -0.054 0.000 0.755 92 L CB -0.520 41.518 42.059 -0.036 0.000 0.904 92 L HN 0.252 nan 8.230 nan 0.000 0.435 93 K N 0.430 120.799 120.400 -0.052 0.000 2.063 93 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 93 K C 1.895 178.446 176.600 -0.082 0.000 1.048 93 K CA 1.565 57.819 56.287 -0.054 0.000 0.928 93 K CB 0.055 32.531 32.500 -0.041 0.000 0.713 93 K HN 0.269 nan 8.250 nan 0.000 0.442 94 N N 0.736 119.378 118.700 -0.097 0.000 2.270 94 N HA -0.099 4.640 4.740 -0.000 0.000 0.181 94 N C 1.781 177.155 175.510 -0.227 0.000 1.016 94 N CA 0.874 53.840 53.050 -0.139 0.000 0.870 94 N CB -0.103 38.313 38.487 -0.119 0.000 0.979 94 N HN 0.203 nan 8.380 nan 0.000 0.431 95 L N 0.156 121.252 121.223 -0.212 0.000 2.056 95 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 95 L C 2.169 178.891 176.870 -0.248 0.000 1.078 95 L CA 0.687 55.348 54.840 -0.298 0.000 0.749 95 L CB -0.445 41.535 42.059 -0.130 0.000 0.901 95 L HN -0.050 nan 8.230 nan 0.000 0.433 96 V N -0.046 119.791 119.914 -0.129 0.000 2.343 96 V HA -0.305 3.814 4.120 -0.000 0.000 0.247 96 V C 2.669 178.700 176.094 -0.106 0.000 1.051 96 V CA 1.957 64.211 62.300 -0.077 0.000 1.036 96 V CB -0.675 31.125 31.823 -0.038 0.000 0.654 96 V HN 0.449 nan 8.190 nan 0.000 0.451 97 R N 0.363 120.780 120.500 -0.140 0.000 2.081 97 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 97 R C 2.255 178.434 176.300 -0.201 0.000 1.131 97 R CA 1.845 57.864 56.100 -0.135 0.000 0.960 97 R CB -0.283 29.942 30.300 -0.125 0.000 0.856 97 R HN 0.535 nan 8.270 nan 0.000 0.436 98 N N 0.121 118.589 118.700 -0.388 0.000 2.069 98 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 98 N C 1.817 177.102 175.510 -0.375 0.000 1.031 98 N CA 1.694 54.360 53.050 -0.641 0.000 0.852 98 N CB -0.400 37.163 38.487 -1.541 0.000 1.018 98 N HN 0.081 nan 8.380 nan 0.000 0.423 99 V N 1.238 121.034 119.914 -0.196 0.000 2.295 99 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 99 V C 2.303 178.455 176.094 0.096 0.000 1.049 99 V CA 1.917 64.292 62.300 0.125 0.000 1.024 99 V CB -1.124 30.797 31.823 0.164 0.000 0.648 99 V HN 0.341 nan 8.190 nan 0.000 0.447 100 T N -0.107 114.466 114.554 0.031 0.000 2.635 100 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 100 T C 1.663 176.397 174.700 0.056 0.000 1.040 100 T CA 1.911 64.038 62.100 0.045 0.000 1.156 100 T CB -0.467 68.410 68.868 0.015 0.000 0.863 100 T HN 0.487 nan 8.240 nan 0.000 0.430 101 D N 0.744 121.156 120.400 0.020 0.000 2.117 101 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 101 D C 2.353 178.697 176.300 0.073 0.000 0.987 101 D CA 1.203 55.221 54.000 0.029 0.000 0.829 101 D CB -0.700 40.094 40.800 -0.009 0.000 0.961 101 D HN 0.341 nan 8.370 nan 0.000 0.460 102 T N 1.101 115.723 114.554 0.114 0.000 2.746 102 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 102 T C 2.211 177.011 174.700 0.166 0.000 1.039 102 T CA 0.617 62.815 62.100 0.163 0.000 1.142 102 T CB -0.232 68.809 68.868 0.288 0.000 0.866 102 T HN 0.134 nan 8.240 nan 0.000 0.444 103 L N 0.625 121.974 121.223 0.211 0.000 2.056 103 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 103 L C 2.675 179.706 176.870 0.268 0.000 1.078 103 L CA 0.770 55.800 54.840 0.317 0.000 0.749 103 L CB -0.731 41.489 42.059 0.268 0.000 0.901 103 L HN 0.133 nan 8.230 nan 0.000 0.433 104 V N 0.098 120.111 119.914 0.165 0.000 2.343 104 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 104 V C 2.359 178.510 176.094 0.094 0.000 1.051 104 V CA 1.817 64.192 62.300 0.124 0.000 1.036 104 V CB -0.496 31.377 31.823 0.082 0.000 0.654 104 V HN 0.473 nan 8.190 nan 0.000 0.451 105 E N 0.211 120.454 120.200 0.072 0.000 2.106 105 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 105 E C 1.793 178.388 176.600 -0.008 0.000 0.984 105 E CA 1.596 58.016 56.400 0.032 0.000 0.806 105 E CB -0.164 29.552 29.700 0.027 0.000 0.750 105 E HN 0.681 nan 8.360 nan 0.000 0.458 106 N N -1.329 117.345 118.700 -0.043 0.000 2.356 106 N HA 0.045 4.785 4.740 -0.000 0.000 0.178 106 N C -0.723 174.538 175.510 -0.413 0.000 1.075 106 N CA 0.240 53.137 53.050 -0.255 0.000 0.889 106 N CB 0.512 38.770 38.487 -0.382 0.000 0.999 106 N HN 0.021 nan 8.380 nan 0.000 0.464 107 Y N 0.374 120.720 120.300 0.076 0.000 2.462 107 Y HA 0.439 4.990 4.550 0.000 0.000 0.346 107 Y C -2.166 173.761 175.900 0.046 0.000 0.976 107 Y CA -2.700 55.438 58.100 0.063 0.000 1.044 107 Y CB 1.251 39.786 38.460 0.125 0.000 1.230 107 Y HN -0.113 nan 8.280 nan 0.000 0.455 108 P HA 0.028 nan 4.420 nan 0.000 0.272 108 P C -0.944 176.421 177.300 0.108 0.000 1.230 108 P CA -0.571 62.589 63.100 0.101 0.000 0.788 108 P CB 0.945 32.680 31.700 0.059 0.000 0.949 109 Q N 0.167 120.014 119.800 0.079 0.000 2.330 109 Q HA 0.441 4.781 4.340 -0.000 0.000 0.279 109 Q C 0.019 176.054 176.000 0.058 0.000 1.024 109 Q CA 0.490 56.337 55.803 0.072 0.000 0.900 109 Q CB -0.063 28.708 28.738 0.055 0.000 1.221 109 Q HN 0.799 nan 8.270 nan 0.000 0.396 110 G N 1.677 110.514 108.800 0.062 0.000 2.322 110 G HA2 0.066 4.026 3.960 -0.000 0.000 0.295 110 G HA3 0.066 4.026 3.960 -0.000 0.000 0.295 110 G C -0.228 174.709 174.900 0.062 0.000 1.369 110 G CA -0.794 44.335 45.100 0.048 0.000 0.821 110 G HN 0.631 nan 8.290 nan 0.000 0.536 111 L N 0.073 121.328 121.223 0.055 0.000 2.141 111 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 111 L C 2.777 179.711 176.870 0.107 0.000 1.094 111 L CA 1.346 56.228 54.840 0.071 0.000 0.763 111 L CB -0.217 41.877 42.059 0.058 0.000 0.908 111 L HN 0.697 nan 8.230 nan 0.000 0.437 112 E N -0.080 120.183 120.200 0.104 0.000 2.047 112 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 112 E C 2.307 179.083 176.600 0.293 0.000 0.987 112 E CA 1.721 58.233 56.400 0.187 0.000 0.799 112 E CB -0.063 29.684 29.700 0.078 0.000 0.752 112 E HN 0.520 nan 8.360 nan 0.000 0.449 113 S N 0.661 116.499 115.700 0.230 0.000 2.414 113 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 113 S C 1.967 176.663 174.600 0.161 0.000 1.022 113 S CA 0.951 59.298 58.200 0.244 0.000 0.958 113 S CB -0.046 63.285 63.200 0.217 0.000 0.797 113 S HN 0.216 nan 8.310 nan 0.000 0.493 114 E N 1.799 122.079 120.200 0.134 0.000 2.085 114 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 114 E C 2.170 178.839 176.600 0.115 0.000 0.994 114 E CA 1.144 57.608 56.400 0.106 0.000 0.801 114 E CB -0.533 29.216 29.700 0.082 0.000 0.743 114 E HN 0.682 nan 8.360 nan 0.000 0.453 115 A N 0.976 123.886 122.820 0.149 0.000 1.908 115 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 115 A C 2.189 179.927 177.584 0.256 0.000 1.181 115 A CA 1.484 53.640 52.037 0.199 0.000 0.627 115 A CB -0.700 18.477 19.000 0.295 0.000 0.818 115 A HN 0.317 nan 8.150 nan 0.000 0.445 116 L N -0.778 120.555 121.223 0.184 0.000 2.056 116 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 116 L C 2.560 179.491 176.870 0.101 0.000 1.078 116 L CA 0.960 55.867 54.840 0.112 0.000 0.749 116 L CB -0.709 41.301 42.059 -0.082 0.000 0.901 116 L HN 0.364 nan 8.230 nan 0.000 0.433 117 L N -0.206 121.072 121.223 0.092 0.000 2.046 117 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 117 L C 2.549 179.457 176.870 0.063 0.000 1.077 117 L CA 1.364 56.249 54.840 0.076 0.000 0.747 117 L CB -0.479 41.626 42.059 0.077 0.000 0.896 117 L HN 0.225 nan 8.230 nan 0.000 0.432 118 I N 0.109 120.718 120.570 0.066 0.000 2.179 118 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 118 I C 2.864 179.001 176.117 0.034 0.000 1.088 118 I CA 1.258 62.582 61.300 0.040 0.000 1.357 118 I CB -0.471 37.546 38.000 0.028 0.000 1.051 118 I HN 0.204 nan 8.210 nan 0.000 0.409 119 A N 0.890 123.747 122.820 0.062 0.000 1.908 119 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 119 A C 2.286 179.905 177.584 0.059 0.000 1.181 119 A CA 1.522 53.594 52.037 0.059 0.000 0.627 119 A CB -0.892 18.217 19.000 0.181 0.000 0.818 119 A HN 0.387 nan 8.150 nan 0.000 0.445 120 L N -0.824 120.439 121.223 0.066 0.000 2.046 120 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 120 L C 2.353 179.238 176.870 0.026 0.000 1.077 120 L CA 1.770 56.638 54.840 0.045 0.000 0.747 120 L CB -0.547 41.539 42.059 0.045 0.000 0.896 120 L HN 0.470 nan 8.230 nan 0.000 0.432 121 D N -0.122 120.293 120.400 0.024 0.000 2.144 121 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 121 D C 2.190 178.494 176.300 0.007 0.000 0.984 121 D CA 1.334 55.342 54.000 0.013 0.000 0.834 121 D CB -0.061 40.747 40.800 0.014 0.000 0.955 121 D HN 0.231 nan 8.370 nan 0.000 0.465 122 G N -0.104 108.700 108.800 0.006 0.000 2.442 122 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 122 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 122 G C 1.784 176.684 174.900 0.001 0.000 1.141 122 G CA 1.042 46.140 45.100 -0.002 0.000 0.763 122 G HN 0.301 nan 8.290 nan 0.000 0.554 123 V N 0.761 120.680 119.914 0.009 0.000 2.287 123 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 123 V C 2.796 178.892 176.094 0.002 0.000 1.053 123 V CA 2.319 64.624 62.300 0.009 0.000 1.027 123 V CB -0.453 31.380 31.823 0.016 0.000 0.646 123 V HN 0.372 nan 8.190 nan 0.000 0.447 124 K N -0.219 120.181 120.400 -0.000 0.000 2.057 124 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 124 K C 2.098 178.696 176.600 -0.004 0.000 1.049 124 K CA 1.391 57.675 56.287 -0.005 0.000 0.931 124 K CB -0.359 32.137 32.500 -0.007 0.000 0.714 124 K HN 0.383 nan 8.250 nan 0.000 0.440 125 L N 1.087 122.309 121.223 -0.002 0.000 2.012 125 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 125 L C 2.459 179.329 176.870 -0.000 0.000 1.073 125 L CA 1.210 56.049 54.840 -0.002 0.000 0.748 125 L CB -0.515 41.542 42.059 -0.003 0.000 0.891 125 L HN 0.201 nan 8.230 nan 0.000 0.431 126 E N 0.370 120.570 120.200 -0.000 0.000 2.077 126 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 126 E C 2.395 178.997 176.600 0.002 0.000 0.989 126 E CA 1.122 57.522 56.400 0.001 0.000 0.800 126 E CB -0.268 29.432 29.700 0.001 0.000 0.746 126 E HN 0.493 nan 8.360 nan 0.000 0.452 127 L N 0.491 121.714 121.223 -0.000 0.000 2.042 127 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 127 L C 2.583 179.454 176.870 0.000 0.000 1.076 127 L CA 1.275 56.114 54.840 -0.001 0.000 0.749 127 L CB -0.563 41.492 42.059 -0.007 0.000 0.893 127 L HN 0.076 nan 8.230 nan 0.000 0.432 128 A N -0.020 122.799 122.820 -0.000 0.000 1.902 128 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 128 A C 2.450 180.038 177.584 0.007 0.000 1.181 128 A CA 1.770 53.807 52.037 0.001 0.000 0.623 128 A CB -0.573 18.426 19.000 -0.001 0.000 0.818 128 A HN 0.371 nan 8.150 nan 0.000 0.443 129 R N -0.215 120.291 120.500 0.009 0.000 2.073 129 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 129 R C 1.974 178.288 176.300 0.023 0.000 1.134 129 R CA 1.812 57.922 56.100 0.016 0.000 0.952 129 R CB -0.442 29.866 30.300 0.013 0.000 0.850 129 R HN 0.509 nan 8.270 nan 0.000 0.433 130 I N 0.741 121.322 120.570 0.018 0.000 2.163 130 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 130 I C 2.919 179.052 176.117 0.027 0.000 1.085 130 I CA 1.520 62.833 61.300 0.022 0.000 1.347 130 I CB -0.399 37.609 38.000 0.014 0.000 1.044 130 I HN 0.285 nan 8.210 nan 0.000 0.408 131 R N 1.435 121.945 120.500 0.017 0.000 2.081 131 R HA -0.238 4.102 4.340 -0.000 0.000 0.235 131 R C 2.323 178.634 176.300 0.018 0.000 1.131 131 R CA 1.850 57.959 56.100 0.014 0.000 0.960 131 R CB -0.206 30.096 30.300 0.005 0.000 0.856 131 R HN 0.252 nan 8.270 nan 0.000 0.436 132 K N 0.204 120.616 120.400 0.019 0.000 2.057 132 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 132 K C 1.668 178.292 176.600 0.040 0.000 1.049 132 K CA 2.065 58.362 56.287 0.017 0.000 0.931 132 K CB -0.211 32.299 32.500 0.017 0.000 0.714 132 K HN 0.172 nan 8.250 nan 0.000 0.440 133 D N 0.289 120.739 120.400 0.083 0.000 2.104 133 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 133 D C 1.779 178.184 176.300 0.175 0.000 0.994 133 D CA 1.407 55.512 54.000 0.175 0.000 0.830 133 D CB 0.049 40.928 40.800 0.131 0.000 0.959 133 D HN 0.225 nan 8.370 nan 0.000 0.452 134 I N 0.444 121.070 120.570 0.093 0.000 2.226 134 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 134 I C 1.373 177.511 176.117 0.034 0.000 1.100 134 I CA 0.724 62.066 61.300 0.070 0.000 1.374 134 I CB -0.402 37.624 38.000 0.043 0.000 1.057 134 I HN 0.111 nan 8.210 nan 0.000 0.413 138 G N 0.881 109.748 108.800 0.112 0.000 2.627 138 G HA2 0.159 4.119 3.960 -0.000 0.000 0.214 138 G HA3 0.159 4.119 3.960 -0.000 0.000 0.214 138 G C -0.262 174.679 174.900 0.068 0.000 1.331 138 G CA 0.027 45.169 45.100 0.069 0.000 0.891 138 G HN 0.568 nan 8.290 nan 0.000 0.539 139 D N 0.000 120.428 120.400 0.046 0.000 6.856 139 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 139 D CA 0.000 54.022 54.000 0.037 0.000 0.868 139 D CB 0.000 40.816 40.800 0.027 0.000 0.688 139 D HN 0.000 nan 8.370 nan 0.000 0.683