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 3gi1_1_A DATA FIRST_RESID 30 DATA SEQUENCE TQGMSVVTSF YPMYAMTKEV SGDLNDVRMI XXXXXIHSFE PSVNDVAAIY DATA SEQUENCE DADLFVYHSH TLEAWARDLD PNLKKSKVDV FEASKPLTLD RVKXXXXXXX DATA SEQUENCE XXXXXXXXLY DPHTWTDPVL AGEEAVNIAK ELGRLDPKHK DSYTKNAKAF DATA SEQUENCE KKEAEQLTEE YTQKFKKVRS KTFVTQHTAF SYLAKRFGLK QLGISGISPX DATA SEQUENCE XXPSPRQLKE IQDFVKEYNV KTIFAEDNVN PKIAHAIAKS TGAKVKTLSP DATA SEQUENCE LEAAPSGNKT YLENLRANLE VLYQQLK 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 30 T HA 0.000 nan 4.350 nan 0.000 0.228 30 T C 0.000 174.711 174.700 0.018 0.000 1.109 30 T CA 0.000 62.113 62.100 0.021 0.000 1.349 30 T CB 0.000 nan 68.868 nan 0.000 0.612 31 Q N 1.058 120.867 119.800 0.014 0.000 2.373 31 Q HA 0.631 4.995 4.340 0.040 0.000 0.255 31 Q C 1.706 177.710 176.000 0.008 0.000 0.980 31 Q CA 0.780 56.588 55.803 0.009 0.000 0.882 31 Q CB -0.446 28.293 28.738 0.001 0.000 1.249 31 Q HN 2.620 nan 8.270 nan 0.000 0.438 32 G N 0.408 109.214 108.800 0.009 0.000 2.564 32 G HA2 -0.217 3.767 3.960 0.040 0.000 0.273 32 G HA3 -0.217 3.767 3.960 0.040 0.000 0.273 32 G C 0.518 175.431 174.900 0.022 0.000 1.242 32 G CA 0.330 45.437 45.100 0.012 0.000 0.951 32 G HN 1.171 nan 8.290 nan 0.000 0.564 33 M N 0.326 119.939 119.600 0.021 0.000 2.255 33 M HA 0.461 4.965 4.480 0.040 0.000 0.336 33 M C 0.819 177.129 176.300 0.017 0.000 1.135 33 M CA -0.038 55.273 55.300 0.018 0.000 1.145 33 M CB 1.629 34.231 32.600 0.004 0.000 1.473 33 M HN 0.544 nan 8.290 nan 0.000 0.462 34 S N 2.129 117.845 115.700 0.027 0.000 2.400 34 S HA 0.428 4.922 4.470 0.040 0.000 0.295 34 S C -0.798 173.829 174.600 0.045 0.000 1.113 34 S CA -0.745 57.477 58.200 0.038 0.000 1.064 34 S CB -0.055 63.172 63.200 0.045 0.000 0.990 34 S HN 0.459 nan 8.310 nan 0.000 0.502 35 V N 6.519 126.461 119.914 0.045 0.000 2.384 35 V HA 0.505 4.649 4.120 0.040 0.000 0.287 35 V C -0.074 176.088 176.094 0.114 0.000 1.020 35 V CA -0.710 61.624 62.300 0.055 0.000 0.850 35 V CB 1.567 33.387 31.823 -0.005 0.000 0.987 35 V HN 0.661 nan 8.190 nan 0.000 0.436 36 V N 4.157 124.183 119.914 0.187 0.000 2.630 36 V HA 0.784 4.928 4.120 0.040 0.000 0.305 36 V C 0.295 176.623 176.094 0.389 0.000 1.046 36 V CA -0.289 62.172 62.300 0.268 0.000 0.934 36 V CB 2.339 34.307 31.823 0.243 0.000 1.003 36 V HN 1.052 nan 8.190 nan 0.000 0.451 37 T N -0.993 113.780 114.554 0.365 0.000 2.906 37 T HA 0.385 4.759 4.350 0.040 0.000 0.295 37 T C 0.878 175.834 174.700 0.427 0.000 1.061 37 T CA 0.094 62.387 62.100 0.322 0.000 1.000 37 T CB 1.792 70.763 68.868 0.172 0.000 1.103 37 T HN 0.687 nan 8.240 nan 0.000 0.486 38 S N 0.907 116.877 115.700 0.451 0.000 2.357 38 S HA 0.241 4.735 4.470 0.040 0.000 0.221 38 S C 0.445 175.269 174.600 0.374 0.000 1.031 38 S CA 0.348 58.865 58.200 0.529 0.000 0.982 38 S CB -0.889 62.620 63.200 0.515 0.000 0.853 38 S HN 1.136 nan 8.310 nan 0.000 0.458 39 F N -1.936 118.000 119.950 -0.022 0.000 2.779 39 F HA 0.547 5.101 4.527 0.044 0.000 0.316 39 F C 0.475 176.230 175.800 -0.074 0.000 1.164 39 F CA -2.150 55.796 58.000 -0.091 0.000 0.924 39 F CB 0.167 39.063 39.000 -0.174 0.000 1.348 39 F HN -0.099 nan 8.300 nan 0.000 0.467 40 Y N 1.992 122.078 120.300 -0.357 0.000 2.139 40 Y HA -0.032 4.542 4.550 0.039 0.000 0.282 40 Y C -1.249 174.399 175.900 -0.420 0.000 1.179 40 Y CA 2.911 60.853 58.100 -0.262 0.000 1.161 40 Y CB -1.439 36.953 38.460 -0.114 0.000 0.970 40 Y HN 0.444 nan 8.280 nan 0.000 0.511 41 P HA -0.163 nan 4.420 nan 0.000 0.216 41 P C 1.668 178.400 177.300 -0.946 0.000 1.153 41 P CA 1.705 64.119 63.100 -1.144 0.000 0.844 41 P CB -0.093 30.792 31.700 -1.359 0.000 0.787 42 M N -1.612 117.500 119.600 -0.815 0.000 2.080 42 M HA -0.181 4.323 4.480 0.040 0.000 0.260 42 M C 2.234 178.332 176.300 -0.336 0.000 1.068 42 M CA 1.628 56.667 55.300 -0.435 0.000 1.109 42 M CB -2.149 30.328 32.600 -0.204 0.000 1.342 42 M HN -0.018 nan 8.290 nan 0.000 0.405 43 Y N 1.060 121.139 120.300 -0.368 0.000 2.097 43 Y HA -0.195 4.378 4.550 0.039 0.000 0.282 43 Y C 2.340 178.071 175.900 -0.281 0.000 1.152 43 Y CA 2.440 60.394 58.100 -0.243 0.000 1.136 43 Y CB -0.548 37.828 38.460 -0.141 0.000 0.975 43 Y HN 0.180 nan 8.280 nan 0.000 0.498 44 A N 0.214 122.657 122.820 -0.627 0.000 1.929 44 A HA -0.122 4.222 4.320 0.040 0.000 0.216 44 A C 2.324 179.652 177.584 -0.428 0.000 1.176 44 A CA 1.675 53.379 52.037 -0.556 0.000 0.628 44 A CB -0.724 17.984 19.000 -0.486 0.000 0.816 44 A HN 0.618 nan 8.150 nan 0.000 0.444 45 M N -0.804 118.484 119.600 -0.519 0.000 2.077 45 M HA -0.124 4.380 4.480 0.040 0.000 0.261 45 M C 2.277 178.319 176.300 -0.430 0.000 1.070 45 M CA 2.030 57.020 55.300 -0.518 0.000 1.125 45 M CB -0.650 31.583 32.600 -0.612 0.000 1.339 45 M HN 0.429 nan 8.290 nan 0.000 0.409 46 T N 0.178 114.491 114.554 -0.403 0.000 2.720 46 T HA -0.175 4.199 4.350 0.040 0.000 0.268 46 T C 1.735 176.243 174.700 -0.319 0.000 1.037 46 T CA 1.530 63.428 62.100 -0.336 0.000 1.144 46 T CB -0.255 68.440 68.868 -0.288 0.000 0.864 46 T HN 0.142 nan 8.240 nan 0.000 0.444 47 K N 1.550 121.694 120.400 -0.427 0.000 2.026 47 K HA -0.094 4.250 4.320 0.040 0.000 0.208 47 K C 2.099 178.583 176.600 -0.194 0.000 1.048 47 K CA 1.631 57.695 56.287 -0.371 0.000 0.929 47 K CB -0.334 31.774 32.500 -0.653 0.000 0.713 47 K HN 0.443 nan 8.250 nan 0.000 0.439 48 E N -0.592 119.514 120.200 -0.158 0.000 2.107 48 E HA -0.084 4.290 4.350 0.040 0.000 0.191 48 E C 1.926 178.513 176.600 -0.021 0.000 0.982 48 E CA 1.093 57.474 56.400 -0.031 0.000 0.809 48 E CB 0.071 29.825 29.700 0.089 0.000 0.756 48 E HN 0.039 nan 8.360 nan 0.000 0.459 49 V N 0.746 120.600 119.914 -0.100 0.000 2.358 49 V HA -0.214 3.930 4.120 0.040 0.000 0.246 49 V C 2.311 178.415 176.094 0.017 0.000 1.047 49 V CA 1.864 64.120 62.300 -0.072 0.000 1.035 49 V CB -0.278 31.434 31.823 -0.184 0.000 0.658 49 V HN 0.250 nan 8.190 nan 0.000 0.452 50 S N -0.970 114.701 115.700 -0.049 0.000 2.515 50 S HA 0.089 4.583 4.470 0.040 0.000 0.231 50 S C 1.440 176.102 174.600 0.105 0.000 0.987 50 S CA 1.044 59.271 58.200 0.045 0.000 0.936 50 S CB -0.715 62.432 63.200 -0.088 0.000 0.766 50 S HN 0.974 nan 8.310 nan 0.000 0.528 51 G N 1.523 110.344 108.800 0.037 0.000 2.614 51 G HA2 -0.305 3.679 3.960 0.040 0.000 0.303 51 G HA3 -0.305 3.679 3.960 0.040 0.000 0.303 51 G C 0.022 174.925 174.900 0.004 0.000 1.270 51 G CA 0.486 45.598 45.100 0.019 0.000 0.988 51 G HN 0.497 nan 8.290 nan 0.000 0.551 52 D N 0.805 121.201 120.400 -0.007 0.000 2.336 52 D HA 0.223 4.887 4.640 0.040 0.000 0.228 52 D C 2.374 178.655 176.300 -0.032 0.000 1.120 52 D CA 0.093 54.085 54.000 -0.013 0.000 0.839 52 D CB 0.187 40.981 40.800 -0.009 0.000 0.932 52 D HN 0.325 nan 8.370 nan 0.000 0.509 53 L N -0.282 120.918 121.223 -0.039 0.000 2.270 53 L HA 0.011 4.375 4.340 0.040 0.000 0.210 53 L C 1.139 177.982 176.870 -0.045 0.000 1.104 53 L CA 0.722 55.507 54.840 -0.092 0.000 0.804 53 L CB 0.026 41.979 42.059 -0.177 0.000 0.937 53 L HN -0.070 nan 8.230 nan 0.000 0.450 54 N N -0.944 117.753 118.700 -0.005 0.000 3.100 54 N HA 0.172 4.937 4.740 0.040 0.000 0.344 54 N C -1.059 174.455 175.510 0.007 0.000 1.413 54 N CA -0.516 52.533 53.050 -0.001 0.000 0.752 54 N CB 0.900 39.383 38.487 -0.006 0.000 1.519 54 N HN -0.196 nan 8.380 nan 0.000 0.620 55 D N 0.715 121.124 120.400 0.015 0.000 2.477 55 D HA 0.346 5.010 4.640 0.040 0.000 0.239 55 D C -1.301 175.030 176.300 0.051 0.000 1.102 55 D CA -0.291 53.730 54.000 0.034 0.000 0.901 55 D CB 0.486 41.308 40.800 0.036 0.000 1.026 55 D HN 0.058 nan 8.370 nan 0.000 0.515 56 V N 4.533 124.488 119.914 0.068 0.000 2.370 56 V HA 0.554 4.698 4.120 0.040 0.000 0.279 56 V C 0.521 176.771 176.094 0.260 0.000 1.029 56 V CA -0.535 61.829 62.300 0.108 0.000 0.870 56 V CB 1.193 33.014 31.823 -0.004 0.000 0.984 56 V HN 0.438 nan 8.190 nan 0.000 0.451 57 R N 3.624 124.269 120.500 0.241 0.000 2.912 57 R HA 0.763 5.127 4.340 0.040 0.000 0.262 57 R C -0.901 175.519 176.300 0.201 0.000 1.057 57 R CA -0.865 55.353 56.100 0.197 0.000 0.981 57 R CB 2.545 32.909 30.300 0.107 0.000 1.201 57 R HN 0.632 nan 8.270 nan 0.000 0.484 58 M N 1.326 120.953 119.600 0.045 0.000 2.602 58 M HA 0.477 4.981 4.480 0.040 0.000 0.312 58 M C -0.943 175.379 176.300 0.036 0.000 1.181 58 M CA -0.791 54.532 55.300 0.037 0.000 0.910 58 M CB 1.954 34.467 32.600 -0.146 0.000 1.723 58 M HN 0.520 nan 8.290 nan 0.000 0.459 66 H N 0.705 119.802 119.070 0.044 0.000 2.428 66 H HA 0.214 4.793 4.556 0.039 0.000 0.296 66 H C 1.581 176.968 175.328 0.100 0.000 1.062 66 H CA 1.675 57.756 56.048 0.055 0.000 1.350 66 H CB 0.164 29.949 29.762 0.038 0.000 1.403 66 H HN 0.500 nan 8.280 nan 0.000 0.533 67 S N -0.303 115.528 115.700 0.219 0.000 2.593 67 S HA 0.051 4.545 4.470 0.040 0.000 0.236 67 S C 0.162 174.849 174.600 0.144 0.000 0.991 67 S CA -0.654 57.641 58.200 0.158 0.000 0.963 67 S CB -0.664 62.602 63.200 0.110 0.000 0.865 67 S HN 0.142 nan 8.310 nan 0.000 0.488 68 F N 3.927 123.897 119.950 0.033 0.000 2.504 68 F HA 0.393 4.947 4.527 0.046 0.000 0.369 68 F C 0.028 175.711 175.800 -0.195 0.000 1.082 68 F CA -0.085 57.883 58.000 -0.054 0.000 1.216 68 F CB 0.493 39.477 39.000 -0.026 0.000 1.108 68 F HN 0.040 nan 8.300 nan 0.000 0.554 69 E N 7.336 126.988 120.200 -0.913 0.000 2.183 69 E HA 0.339 4.713 4.350 0.040 0.000 0.271 69 E C -2.499 173.160 176.600 -1.568 0.000 0.919 69 E CA -2.454 53.304 56.400 -1.071 0.000 0.781 69 E CB 1.060 30.436 29.700 -0.541 0.000 1.140 69 E HN 0.361 nan 8.360 nan 0.000 0.402 70 P HA 0.010 nan 4.420 nan 0.000 0.271 70 P C 0.025 176.955 177.300 -0.616 0.000 1.216 70 P CA -0.115 62.362 63.100 -1.039 0.000 0.776 70 P CB 0.537 31.723 31.700 -0.855 0.000 0.881 71 S N 1.281 116.734 115.700 -0.412 0.000 2.617 71 S HA 0.025 4.519 4.470 0.040 0.000 0.259 71 S C 1.375 175.858 174.600 -0.194 0.000 1.301 71 S CA -0.157 57.891 58.200 -0.252 0.000 0.984 71 S CB 0.212 63.319 63.200 -0.156 0.000 0.954 71 S HN 0.356 nan 8.310 nan 0.000 0.572 72 V N 1.186 121.022 119.914 -0.131 0.000 2.594 72 V HA -0.140 4.005 4.120 0.040 0.000 0.253 72 V C 1.747 177.800 176.094 -0.068 0.000 1.069 72 V CA 2.186 64.434 62.300 -0.087 0.000 1.082 72 V CB -1.295 30.494 31.823 -0.057 0.000 0.680 72 V HN 0.798 nan 8.190 nan 0.000 0.469 73 N N 0.882 119.540 118.700 -0.070 0.000 2.216 73 N HA -0.105 4.659 4.740 0.040 0.000 0.183 73 N C 1.484 176.955 175.510 -0.065 0.000 1.017 73 N CA 1.732 54.751 53.050 -0.050 0.000 0.861 73 N CB -0.487 37.978 38.487 -0.037 0.000 0.986 73 N HN 0.592 nan 8.380 nan 0.000 0.428 74 D N 0.500 120.842 120.400 -0.097 0.000 2.087 74 D HA -0.097 4.567 4.640 0.040 0.000 0.192 74 D C 2.093 178.280 176.300 -0.188 0.000 0.993 74 D CA 0.806 54.733 54.000 -0.121 0.000 0.828 74 D CB -0.563 40.155 40.800 -0.137 0.000 0.968 74 D HN -0.010 nan 8.370 nan 0.000 0.448 75 V N 1.695 121.479 119.914 -0.217 0.000 2.324 75 V HA -0.272 3.872 4.120 0.040 0.000 0.250 75 V C 2.563 178.546 176.094 -0.184 0.000 1.060 75 V CA 1.975 64.114 62.300 -0.267 0.000 1.042 75 V CB -0.901 30.823 31.823 -0.164 0.000 0.650 75 V HN 0.207 nan 8.190 nan 0.000 0.450 76 A N -0.167 122.630 122.820 -0.038 0.000 1.930 76 A HA 0.001 4.345 4.320 0.040 0.000 0.217 76 A C 2.371 179.971 177.584 0.026 0.000 1.175 76 A CA 1.789 53.863 52.037 0.062 0.000 0.627 76 A CB -0.655 18.369 19.000 0.040 0.000 0.815 76 A HN 0.580 nan 8.150 nan 0.000 0.443 77 A N -0.475 122.325 122.820 -0.034 0.000 2.066 77 A HA 0.070 4.414 4.320 0.040 0.000 0.218 77 A C 2.017 179.564 177.584 -0.062 0.000 1.157 77 A CA 1.187 53.208 52.037 -0.027 0.000 0.670 77 A CB -0.498 18.488 19.000 -0.024 0.000 0.804 77 A HN 0.481 nan 8.150 nan 0.000 0.453 78 I N -1.887 118.569 120.570 -0.190 0.000 2.193 78 I HA -0.250 3.944 4.170 0.040 0.000 0.240 78 I C 2.226 178.258 176.117 -0.142 0.000 1.084 78 I CA 1.353 62.480 61.300 -0.289 0.000 1.365 78 I CB -0.435 37.170 38.000 -0.658 0.000 1.064 78 I HN 0.426 nan 8.210 nan 0.000 0.410 79 Y N 0.251 120.534 120.300 -0.028 0.000 2.315 79 Y HA -0.313 4.247 4.550 0.016 0.000 0.288 79 Y C 2.098 178.007 175.900 0.015 0.000 1.154 79 Y CA 1.169 59.271 58.100 0.003 0.000 1.229 79 Y CB -0.299 38.157 38.460 -0.006 0.000 0.980 79 Y HN 0.219 nan 8.280 nan 0.000 0.540 80 D N -0.064 120.422 120.400 0.143 0.000 2.317 80 D HA 0.072 4.736 4.640 0.040 0.000 0.211 80 D C 0.723 177.071 176.300 0.080 0.000 0.966 80 D CA 0.323 54.381 54.000 0.096 0.000 0.876 80 D CB 0.065 40.904 40.800 0.066 0.000 0.927 80 D HN 0.244 nan 8.370 nan 0.000 0.519 81 A N 0.055 122.925 122.820 0.082 0.000 2.287 81 A HA 0.188 4.532 4.320 0.040 0.000 0.273 81 A C 0.845 178.482 177.584 0.089 0.000 1.091 81 A CA -0.419 51.668 52.037 0.083 0.000 0.817 81 A CB 0.510 19.570 19.000 0.101 0.000 1.069 81 A HN 0.042 nan 8.150 nan 0.000 0.492 82 D N -0.809 119.634 120.400 0.071 0.000 2.162 82 D HA 0.050 4.714 4.640 0.040 0.000 0.203 82 D C -0.097 176.242 176.300 0.065 0.000 0.967 82 D CA 1.250 55.285 54.000 0.058 0.000 0.840 82 D CB 0.033 40.852 40.800 0.032 0.000 0.972 82 D HN 0.238 nan 8.370 nan 0.000 0.482 83 L N 0.133 121.402 121.223 0.076 0.000 2.482 83 L HA 0.361 4.725 4.340 0.040 0.000 0.269 83 L C -1.766 175.217 176.870 0.189 0.000 0.967 83 L CA -0.893 53.994 54.840 0.078 0.000 0.851 83 L CB 1.896 43.931 42.059 -0.041 0.000 1.242 83 L HN -0.162 nan 8.230 nan 0.000 0.404 84 F N 6.163 126.165 119.950 0.087 0.000 2.411 84 F HA 0.740 5.289 4.527 0.037 0.000 0.352 84 F C -1.053 174.871 175.800 0.206 0.000 1.123 84 F CA -0.762 57.315 58.000 0.128 0.000 1.044 84 F CB 1.362 40.436 39.000 0.124 0.000 1.135 84 F HN 0.227 nan 8.300 nan 0.000 0.461 85 V N 8.143 127.876 119.914 -0.301 0.000 2.347 85 V HA 0.288 4.432 4.120 0.040 0.000 0.280 85 V C -0.689 175.086 176.094 -0.533 0.000 1.021 85 V CA -0.505 61.627 62.300 -0.279 0.000 0.847 85 V CB 0.619 32.400 31.823 -0.070 0.000 0.990 85 V HN 0.766 nan 8.190 nan 0.000 0.444 86 Y N 2.007 121.871 120.300 -0.727 0.000 2.662 86 Y HA 0.683 5.267 4.550 0.058 0.000 0.335 86 Y C 0.894 176.611 175.900 -0.304 0.000 1.066 86 Y CA -0.913 56.887 58.100 -0.500 0.000 1.116 86 Y CB 1.316 39.406 38.460 -0.617 0.000 1.308 86 Y HN 0.483 nan 8.280 nan 0.000 0.502 87 H N 0.506 119.421 119.070 -0.258 0.000 2.300 87 H HA 0.349 4.928 4.556 0.039 0.000 0.312 87 H C -0.197 174.924 175.328 -0.344 0.000 1.057 87 H CA 1.357 57.240 56.048 -0.275 0.000 1.380 87 H CB 0.311 30.052 29.762 -0.036 0.000 1.424 87 H HN 0.585 nan 8.280 nan 0.000 0.534 88 S N -0.783 114.783 115.700 -0.223 0.000 2.536 88 S HA 0.136 4.630 4.470 0.040 0.000 0.271 88 S C 0.494 175.083 174.600 -0.018 0.000 1.134 88 S CA -0.438 57.603 58.200 -0.265 0.000 0.897 88 S CB 0.561 63.561 63.200 -0.334 0.000 1.094 88 S HN 0.687 nan 8.310 nan 0.000 0.473 89 H N 2.548 121.644 119.070 0.042 0.000 2.521 89 H HA -0.029 4.549 4.556 0.036 0.000 0.286 89 H C 1.584 176.902 175.328 -0.018 0.000 1.034 89 H CA 1.721 57.785 56.048 0.027 0.000 1.278 89 H CB -0.993 28.776 29.762 0.011 0.000 1.386 89 H HN 0.644 nan 8.280 nan 0.000 0.567 90 T N -1.764 112.388 114.554 -0.670 0.000 3.051 90 T HA -0.038 4.336 4.350 0.040 0.000 0.269 90 T C 1.720 176.372 174.700 -0.080 0.000 1.127 90 T CA 0.879 62.798 62.100 -0.303 0.000 1.107 90 T CB -0.152 68.582 68.868 -0.223 0.000 0.898 90 T HN 0.241 nan 8.240 nan 0.000 0.517 91 L N 0.741 121.917 121.223 -0.078 0.000 2.924 91 L HA 0.480 4.844 4.340 0.040 0.000 0.172 91 L C 0.282 177.070 176.870 -0.136 0.000 1.292 91 L CA 0.684 55.483 54.840 -0.068 0.000 0.870 91 L CB -0.150 41.852 42.059 -0.094 0.000 1.305 91 L HN -0.007 nan 8.230 nan 0.000 0.535 92 E N 1.053 121.088 120.200 -0.275 0.000 2.222 92 E HA 0.260 4.634 4.350 0.040 0.000 0.312 92 E C 1.312 177.423 176.600 -0.815 0.000 1.263 92 E CA 0.547 56.512 56.400 -0.725 0.000 1.356 92 E CB 0.031 29.124 29.700 -1.011 0.000 1.180 92 E HN 0.449 nan 8.360 nan 0.000 0.494 93 A N 2.548 125.175 122.820 -0.321 0.000 1.948 93 A HA -0.192 4.152 4.320 0.040 0.000 0.220 93 A C 1.650 179.152 177.584 -0.137 0.000 1.177 93 A CA 1.328 53.292 52.037 -0.122 0.000 0.636 93 A CB -0.884 18.141 19.000 0.040 0.000 0.815 93 A HN 0.852 nan 8.150 nan 0.000 0.449 94 W N -1.021 120.256 121.300 -0.038 0.000 2.480 94 W HA 0.023 4.684 4.660 0.002 0.000 0.257 94 W C 1.746 178.195 176.519 -0.117 0.000 1.235 94 W CA 0.758 58.063 57.345 -0.066 0.000 1.218 94 W CB -1.117 28.300 29.460 -0.072 0.000 1.131 94 W HN 0.418 nan 8.180 nan 0.000 0.606 95 A N 1.753 124.233 122.820 -0.566 0.000 1.969 95 A HA -0.140 4.204 4.320 0.040 0.000 0.218 95 A C 2.230 179.672 177.584 -0.237 0.000 1.169 95 A CA 1.298 52.975 52.037 -0.599 0.000 0.635 95 A CB -0.721 17.252 19.000 -1.711 0.000 0.810 95 A HN 0.307 nan 8.150 nan 0.000 0.445 96 R N -0.149 120.257 120.500 -0.158 0.000 2.115 96 R HA -0.090 4.274 4.340 0.040 0.000 0.230 96 R C 0.855 177.169 176.300 0.024 0.000 1.111 96 R CA 1.260 57.340 56.100 -0.033 0.000 0.976 96 R CB -0.281 30.008 30.300 -0.018 0.000 0.870 96 R HN 0.454 nan 8.270 nan 0.000 0.445 97 D N 0.754 121.186 120.400 0.053 0.000 2.378 97 D HA -0.037 4.628 4.640 0.040 0.000 0.222 97 D C 0.513 176.877 176.300 0.106 0.000 0.980 97 D CA 0.602 54.650 54.000 0.080 0.000 0.907 97 D CB 0.033 40.889 40.800 0.095 0.000 0.899 97 D HN 0.159 nan 8.370 nan 0.000 0.527 98 L N 1.013 122.300 121.223 0.107 0.000 2.456 98 L HA 0.066 4.430 4.340 0.040 0.000 0.272 98 L C 0.563 177.560 176.870 0.212 0.000 1.189 98 L CA 0.334 55.270 54.840 0.160 0.000 0.846 98 L CB 0.559 42.657 42.059 0.064 0.000 1.111 98 L HN -0.220 nan 8.230 nan 0.000 0.475 99 D N 3.690 124.285 120.400 0.325 0.000 2.517 99 D HA 0.239 4.903 4.640 0.040 0.000 0.263 99 D C -1.862 174.527 176.300 0.149 0.000 1.233 99 D CA -1.528 52.584 54.000 0.187 0.000 0.849 99 D CB 1.214 42.068 40.800 0.090 0.000 1.261 99 D HN 0.108 nan 8.370 nan 0.000 0.516 100 P HA -0.111 nan 4.420 nan 0.000 0.218 100 P C 1.228 178.533 177.300 0.008 0.000 1.146 100 P CA 0.748 63.945 63.100 0.161 0.000 0.813 100 P CB 0.492 32.333 31.700 0.235 0.000 0.778 101 N N -0.605 118.109 118.700 0.023 0.000 2.058 101 N HA -0.138 4.626 4.740 0.040 0.000 0.191 101 N C 2.100 177.585 175.510 -0.042 0.000 1.037 101 N CA 1.687 54.736 53.050 -0.002 0.000 0.848 101 N CB -1.391 37.104 38.487 0.013 0.000 1.021 101 N HN 0.071 nan 8.380 nan 0.000 0.422 102 L N 1.078 122.267 121.223 -0.056 0.000 1.989 102 L HA -0.048 4.316 4.340 0.040 0.000 0.211 102 L C 2.513 179.301 176.870 -0.137 0.000 1.071 102 L CA 2.882 57.674 54.840 -0.079 0.000 0.749 102 L CB -2.226 39.793 42.059 -0.066 0.000 0.890 102 L HN 0.465 nan 8.230 nan 0.000 0.431 103 K N -0.111 120.135 120.400 -0.255 0.000 2.643 103 K HA 0.394 4.739 4.320 0.040 0.000 0.193 103 K C 1.614 178.079 176.600 -0.224 0.000 1.027 103 K CA 1.750 57.825 56.287 -0.352 0.000 1.033 103 K CB -2.112 29.889 32.500 -0.832 0.000 0.827 103 K HN 2.058 nan 8.250 nan 0.000 0.500 104 K N 0.121 120.442 120.400 -0.132 0.000 2.948 104 K HA -0.150 4.194 4.320 0.040 0.000 0.253 104 K C 0.469 177.037 176.600 -0.054 0.000 0.970 104 K CA 1.406 57.651 56.287 -0.070 0.000 0.716 104 K CB -2.987 29.480 32.500 -0.056 0.000 1.249 104 K HN 1.442 nan 8.250 nan 0.000 0.483 105 S N -0.244 115.419 115.700 -0.060 0.000 2.617 105 S HA 0.604 5.098 4.470 0.040 0.000 0.283 105 S C 0.762 175.399 174.600 0.062 0.000 1.189 105 S CA 0.035 58.244 58.200 0.016 0.000 1.036 105 S CB 1.161 64.401 63.200 0.066 0.000 1.014 105 S HN 0.758 nan 8.310 nan 0.000 0.522 106 K N 2.621 123.066 120.400 0.075 0.000 2.576 106 K HA 0.319 4.663 4.320 0.040 0.000 0.209 106 K C 0.151 176.811 176.600 0.100 0.000 1.049 106 K CA -0.493 55.839 56.287 0.076 0.000 1.140 106 K CB 0.218 32.749 32.500 0.051 0.000 0.871 106 K HN 0.356 nan 8.250 nan 0.000 0.479 107 V N 2.393 122.393 119.914 0.143 0.000 2.694 107 V HA -0.043 4.101 4.120 0.040 0.000 0.306 107 V C -0.560 175.629 176.094 0.158 0.000 1.054 107 V CA 0.241 62.635 62.300 0.158 0.000 1.161 107 V CB 0.730 32.669 31.823 0.193 0.000 0.916 107 V HN 0.483 nan 8.190 nan 0.000 0.490 108 D N 5.755 126.241 120.400 0.143 0.000 2.396 108 D HA 0.244 4.908 4.640 0.040 0.000 0.225 108 D C -0.392 176.036 176.300 0.214 0.000 1.121 108 D CA -0.156 53.929 54.000 0.141 0.000 0.853 108 D CB 1.255 42.101 40.800 0.076 0.000 1.043 108 D HN 0.361 nan 8.370 nan 0.000 0.500 109 V N 5.545 125.608 119.914 0.248 0.000 2.455 109 V HA 0.231 4.375 4.120 0.040 0.000 0.273 109 V C -0.062 176.194 176.094 0.270 0.000 1.045 109 V CA -0.386 62.111 62.300 0.327 0.000 0.976 109 V CB -0.012 32.011 31.823 0.333 0.000 0.993 109 V HN 0.478 nan 8.190 nan 0.000 0.475 110 F N 4.417 124.353 119.950 -0.023 0.000 2.499 110 F HA 0.446 4.997 4.527 0.040 0.000 0.333 110 F C 0.140 175.616 175.800 -0.540 0.000 1.138 110 F CA -0.645 57.228 58.000 -0.211 0.000 0.945 110 F CB 1.371 40.251 39.000 -0.200 0.000 1.181 110 F HN 0.568 nan 8.300 nan 0.000 0.435 111 E N 5.199 124.613 120.200 -1.310 0.000 1.963 111 E HA 0.386 4.760 4.350 0.040 0.000 0.274 111 E C 0.470 176.187 176.600 -1.472 0.000 1.061 111 E CA 0.010 55.513 56.400 -1.494 0.000 0.847 111 E CB 1.104 30.249 29.700 -0.925 0.000 1.083 111 E HN 0.846 nan 8.360 nan 0.000 0.402 112 A N 3.199 125.252 122.820 -1.277 0.000 2.172 112 A HA -0.106 4.238 4.320 0.040 0.000 0.216 112 A C 1.833 179.069 177.584 -0.580 0.000 1.154 112 A CA 1.234 52.724 52.037 -0.912 0.000 0.701 112 A CB -0.100 18.672 19.000 -0.380 0.000 0.789 112 A HN 0.572 nan 8.150 nan 0.000 0.465 113 S N -1.935 113.384 115.700 -0.636 0.000 2.557 113 S HA 0.281 4.775 4.470 0.040 0.000 0.223 113 S C 1.739 176.104 174.600 -0.391 0.000 0.969 113 S CA 0.886 58.787 58.200 -0.499 0.000 0.927 113 S CB -0.055 62.705 63.200 -0.734 0.000 0.806 113 S HN 0.653 nan 8.310 nan 0.000 0.489 114 K N 2.797 122.953 120.400 -0.406 0.000 2.052 114 K HA -0.099 4.245 4.320 0.040 0.000 0.215 114 K C -0.104 176.377 176.600 -0.197 0.000 1.053 114 K CA 2.229 58.343 56.287 -0.288 0.000 0.934 114 K CB -2.901 29.423 32.500 -0.294 0.000 0.717 114 K HN 0.633 nan 8.250 nan 0.000 0.450 115 P HA 0.123 nan 4.420 nan 0.000 0.239 115 P C -0.715 176.525 177.300 -0.100 0.000 1.184 115 P CA 0.074 63.108 63.100 -0.111 0.000 0.760 115 P CB -0.050 31.599 31.700 -0.086 0.000 0.884 116 L N -0.606 120.538 121.223 -0.132 0.000 2.289 116 L HA 0.296 4.660 4.340 0.040 0.000 0.285 116 L C 0.750 177.567 176.870 -0.088 0.000 1.049 116 L CA -0.067 54.711 54.840 -0.103 0.000 0.804 116 L CB 1.051 43.033 42.059 -0.128 0.000 1.195 116 L HN -0.282 nan 8.230 nan 0.000 0.428 117 T N 4.996 119.528 114.554 -0.036 0.000 2.779 117 T HA 0.449 4.824 4.350 0.040 0.000 0.296 117 T C -0.108 174.625 174.700 0.054 0.000 0.938 117 T CA -0.264 61.834 62.100 -0.004 0.000 1.119 117 T CB -0.286 68.598 68.868 0.027 0.000 0.891 117 T HN 0.316 nan 8.240 nan 0.000 0.526 118 L N 4.708 125.960 121.223 0.049 0.000 2.343 118 L HA 0.512 4.876 4.340 0.040 0.000 0.275 118 L C 0.377 177.453 176.870 0.343 0.000 1.056 118 L CA -1.242 53.714 54.840 0.193 0.000 0.804 118 L CB 1.202 43.304 42.059 0.073 0.000 1.203 118 L HN 0.550 nan 8.230 nan 0.000 0.440 119 D N 0.799 121.421 120.400 0.371 0.000 2.329 119 D HA 0.365 5.029 4.640 0.040 0.000 0.246 119 D C 0.530 176.955 176.300 0.209 0.000 1.111 119 D CA -0.267 53.860 54.000 0.212 0.000 0.941 119 D CB 0.792 41.593 40.800 0.002 0.000 1.169 119 D HN 0.526 nan 8.370 nan 0.000 0.441 120 R N 0.226 120.737 120.500 0.018 0.000 2.539 120 R HA 0.400 4.764 4.340 0.040 0.000 0.275 120 R C 0.033 176.270 176.300 -0.105 0.000 1.077 120 R CA -0.701 55.284 56.100 -0.191 0.000 1.097 120 R CB 0.182 30.334 30.300 -0.247 0.000 1.018 120 R HN 0.394 nan 8.270 nan 0.000 0.483 121 V N 1.722 121.569 119.914 -0.112 0.000 2.479 121 V HA 0.572 4.716 4.120 0.040 0.000 0.281 121 V C 0.454 176.496 176.094 -0.086 0.000 1.031 121 V CA 1.490 63.747 62.300 -0.071 0.000 1.038 121 V CB -0.345 31.455 31.823 -0.038 0.000 0.981 121 V HN 1.847 nan 8.190 nan 0.000 0.478 139 Y N 0.417 120.738 120.300 0.034 0.000 2.562 139 Y HA 0.437 5.010 4.550 0.038 0.000 0.343 139 Y C -0.039 175.914 175.900 0.088 0.000 1.025 139 Y CA -0.689 57.442 58.100 0.051 0.000 1.082 139 Y CB 1.654 40.138 38.460 0.040 0.000 1.264 139 Y HN 0.390 nan 8.280 nan 0.000 0.478 140 D N 2.491 123.066 120.400 0.291 0.000 2.339 140 D HA 0.207 4.871 4.640 0.040 0.000 0.241 140 D C -2.007 174.535 176.300 0.403 0.000 1.183 140 D CA -2.294 51.900 54.000 0.323 0.000 0.859 140 D CB 1.481 42.420 40.800 0.232 0.000 1.067 140 D HN 0.192 nan 8.370 nan 0.000 0.484 141 P HA -0.004 nan 4.420 nan 0.000 0.227 141 P C -0.074 177.263 177.300 0.061 0.000 1.161 141 P CA 0.550 63.761 63.100 0.185 0.000 0.788 141 P CB 0.048 31.836 31.700 0.147 0.000 0.822 142 H N -0.124 118.901 119.070 -0.075 0.000 3.663 142 H HA 0.040 4.621 4.556 0.042 0.000 0.250 142 H C 1.455 176.274 175.328 -0.848 0.000 1.363 142 H CA 0.794 56.322 56.048 -0.866 0.000 1.259 142 H CB -1.195 28.202 29.762 -0.609 0.000 1.435 142 H HN 0.163 nan 8.280 nan 0.000 0.692 143 T N -3.016 111.125 114.554 -0.689 0.000 2.915 143 T HA -0.201 4.173 4.350 0.040 0.000 0.269 143 T C 1.779 176.313 174.700 -0.277 0.000 1.071 143 T CA 0.798 62.438 62.100 -0.767 0.000 1.132 143 T CB -0.353 68.228 68.868 -0.478 0.000 0.878 143 T HN 0.798 nan 8.240 nan 0.000 0.479 144 W N 2.837 124.095 121.300 -0.070 0.000 2.465 144 W HA 0.027 4.711 4.660 0.040 0.000 0.268 144 W C 1.787 178.417 176.519 0.185 0.000 1.242 144 W CA 0.972 58.328 57.345 0.019 0.000 1.248 144 W CB -1.151 28.256 29.460 -0.087 0.000 1.118 144 W HN 0.271 nan 8.180 nan 0.000 0.587 145 T N -2.435 112.027 114.554 -0.153 0.000 3.148 145 T HA -0.053 4.321 4.350 0.040 0.000 0.253 145 T C 0.120 174.918 174.700 0.163 0.000 1.134 145 T CA 0.362 62.502 62.100 0.066 0.000 1.051 145 T CB -0.374 68.493 68.868 -0.002 0.000 0.959 145 T HN 0.098 nan 8.240 nan 0.000 0.525 146 D N 2.329 122.805 120.400 0.126 0.000 2.347 146 D HA 0.282 4.946 4.640 0.040 0.000 0.235 146 D C -1.712 174.688 176.300 0.166 0.000 1.149 146 D CA -2.809 51.279 54.000 0.147 0.000 0.850 146 D CB 1.671 42.529 40.800 0.097 0.000 1.061 146 D HN -0.064 nan 8.370 nan 0.000 0.487 147 P HA -0.218 nan 4.420 nan 0.000 0.216 147 P C 1.528 178.935 177.300 0.178 0.000 1.154 147 P CA 0.764 63.992 63.100 0.212 0.000 0.865 147 P CB 0.254 32.082 31.700 0.214 0.000 0.789 148 V N -0.843 119.140 119.914 0.115 0.000 2.332 148 V HA -0.228 3.917 4.120 0.040 0.000 0.248 148 V C 2.427 178.578 176.094 0.095 0.000 1.055 148 V CA 1.739 64.092 62.300 0.089 0.000 1.038 148 V CB -1.234 30.610 31.823 0.035 0.000 0.651 148 V HN 0.089 nan 8.190 nan 0.000 0.450 149 L N -0.168 121.102 121.223 0.078 0.000 2.240 149 L HA 0.012 4.376 4.340 0.040 0.000 0.211 149 L C 2.659 179.582 176.870 0.088 0.000 1.106 149 L CA 1.025 55.893 54.840 0.047 0.000 0.793 149 L CB -0.692 41.354 42.059 -0.022 0.000 0.927 149 L HN 0.332 nan 8.230 nan 0.000 0.446 150 A N 0.527 123.451 122.820 0.174 0.000 1.933 150 A HA -0.094 4.250 4.320 0.040 0.000 0.218 150 A C 2.384 180.109 177.584 0.235 0.000 1.175 150 A CA 1.620 53.794 52.037 0.227 0.000 0.628 150 A CB -1.082 18.180 19.000 0.436 0.000 0.814 150 A HN 0.415 nan 8.150 nan 0.000 0.444 151 G N -0.352 108.639 108.800 0.318 0.000 2.453 151 G HA2 -0.250 3.734 3.960 0.040 0.000 0.215 151 G HA3 -0.250 3.734 3.960 0.040 0.000 0.215 151 G C 1.373 176.321 174.900 0.081 0.000 1.201 151 G CA 1.031 46.310 45.100 0.298 0.000 0.784 151 G HN 0.610 nan 8.290 nan 0.000 0.545 152 E N -0.045 120.186 120.200 0.052 0.000 2.114 152 E HA -0.205 4.169 4.350 0.040 0.000 0.199 152 E C 2.306 178.878 176.600 -0.047 0.000 1.008 152 E CA 1.378 57.778 56.400 0.000 0.000 0.810 152 E CB -0.090 29.607 29.700 -0.005 0.000 0.739 152 E HN 0.672 nan 8.360 nan 0.000 0.456 153 E N -0.110 120.050 120.200 -0.066 0.000 2.072 153 E HA -0.143 4.232 4.350 0.040 0.000 0.190 153 E C 2.024 178.508 176.600 -0.193 0.000 0.982 153 E CA 0.747 57.078 56.400 -0.115 0.000 0.803 153 E CB -0.025 29.620 29.700 -0.091 0.000 0.755 153 E HN 0.246 nan 8.360 nan 0.000 0.453 154 A N 0.629 123.251 122.820 -0.329 0.000 1.865 154 A HA -0.174 4.170 4.320 0.040 0.000 0.217 154 A C 2.416 179.834 177.584 -0.276 0.000 1.191 154 A CA 1.558 53.301 52.037 -0.491 0.000 0.623 154 A CB -0.956 17.350 19.000 -1.156 0.000 0.826 154 A HN 0.222 nan 8.150 nan 0.000 0.444 155 V N 0.918 120.730 119.914 -0.170 0.000 2.317 155 V HA -0.334 3.810 4.120 0.040 0.000 0.251 155 V C 2.494 178.548 176.094 -0.068 0.000 1.065 155 V CA 2.549 64.800 62.300 -0.081 0.000 1.049 155 V CB -1.076 30.729 31.823 -0.030 0.000 0.651 155 V HN 0.728 nan 8.190 nan 0.000 0.450 156 N N -0.091 118.576 118.700 -0.055 0.000 2.142 156 N HA -0.095 4.669 4.740 0.040 0.000 0.186 156 N C 1.577 177.102 175.510 0.026 0.000 1.023 156 N CA 1.599 54.655 53.050 0.010 0.000 0.852 156 N CB -0.278 38.224 38.487 0.026 0.000 0.998 156 N HN 0.497 nan 8.380 nan 0.000 0.424 157 I N 0.357 120.904 120.570 -0.039 0.000 2.286 157 I HA -0.239 3.955 4.170 0.040 0.000 0.248 157 I C 2.257 178.189 176.117 -0.307 0.000 1.115 157 I CA 0.992 62.191 61.300 -0.168 0.000 1.392 157 I CB -0.360 37.538 38.000 -0.170 0.000 1.065 157 I HN 0.148 nan 8.210 nan 0.000 0.418 158 A N 1.002 123.691 122.820 -0.218 0.000 1.859 158 A HA -0.295 4.049 4.320 0.040 0.000 0.217 158 A C 2.317 179.802 177.584 -0.164 0.000 1.198 158 A CA 2.073 54.007 52.037 -0.172 0.000 0.629 158 A CB -0.645 18.319 19.000 -0.061 0.000 0.830 158 A HN 0.319 nan 8.150 nan 0.000 0.446 159 K N -0.949 119.380 120.400 -0.118 0.000 2.059 159 K HA -0.266 4.079 4.320 0.040 0.000 0.212 159 K C 2.178 178.668 176.600 -0.184 0.000 1.050 159 K CA 1.958 58.188 56.287 -0.096 0.000 0.927 159 K CB -0.172 32.299 32.500 -0.049 0.000 0.714 159 K HN 0.572 nan 8.250 nan 0.000 0.447 160 E N 1.146 121.132 120.200 -0.356 0.000 2.047 160 E HA -0.123 4.251 4.350 0.040 0.000 0.191 160 E C 1.875 178.191 176.600 -0.473 0.000 0.987 160 E CA 1.037 57.109 56.400 -0.547 0.000 0.799 160 E CB -0.216 28.674 29.700 -1.349 0.000 0.752 160 E HN 0.192 nan 8.360 nan 0.000 0.449 161 L N -0.199 120.692 121.223 -0.554 0.000 2.043 161 L HA -0.185 4.179 4.340 0.040 0.000 0.212 161 L C 2.470 179.130 176.870 -0.350 0.000 1.075 161 L CA 1.542 55.999 54.840 -0.637 0.000 0.752 161 L CB -0.758 40.602 42.059 -1.166 0.000 0.891 161 L HN 0.357 nan 8.230 nan 0.000 0.432 162 G N -0.509 108.217 108.800 -0.124 0.000 2.422 162 G HA2 -0.207 3.777 3.960 0.040 0.000 0.218 162 G HA3 -0.207 3.777 3.960 0.040 0.000 0.218 162 G C 1.689 176.606 174.900 0.028 0.000 1.140 162 G CA 0.391 45.567 45.100 0.126 0.000 0.775 162 G HN 0.338 nan 8.290 nan 0.000 0.545 163 R N -0.175 120.292 120.500 -0.056 0.000 2.115 163 R HA 0.122 4.486 4.340 0.040 0.000 0.230 163 R C 2.382 178.662 176.300 -0.034 0.000 1.111 163 R CA 0.718 56.790 56.100 -0.046 0.000 0.976 163 R CB -0.361 29.897 30.300 -0.070 0.000 0.870 163 R HN 0.327 nan 8.270 nan 0.000 0.445 164 L N 0.001 121.188 121.223 -0.061 0.000 2.179 164 L HA -0.002 4.362 4.340 0.040 0.000 0.208 164 L C 0.324 177.206 176.870 0.021 0.000 1.096 164 L CA 0.735 55.552 54.840 -0.039 0.000 0.779 164 L CB -0.066 41.941 42.059 -0.087 0.000 0.922 164 L HN 0.120 nan 8.230 nan 0.000 0.443 165 D N -0.946 119.499 120.400 0.076 0.000 2.429 165 D HA 0.179 4.843 4.640 0.040 0.000 0.255 165 D C -1.989 174.414 176.300 0.172 0.000 1.257 165 D CA -1.630 52.465 54.000 0.158 0.000 0.890 165 D CB 1.155 42.116 40.800 0.267 0.000 1.267 165 D HN -0.199 nan 8.370 nan 0.000 0.521 166 P HA -0.122 nan 4.420 nan 0.000 0.220 166 P C 1.283 178.561 177.300 -0.037 0.000 1.148 166 P CA 0.757 63.874 63.100 0.028 0.000 0.803 166 P CB 0.292 31.993 31.700 0.001 0.000 0.782 167 K N -0.667 119.675 120.400 -0.096 0.000 2.147 167 K HA -0.172 4.172 4.320 0.040 0.000 0.205 167 K C 0.717 177.021 176.600 -0.493 0.000 1.049 167 K CA 1.349 57.452 56.287 -0.307 0.000 0.936 167 K CB -0.250 31.999 32.500 -0.419 0.000 0.722 167 K HN 0.293 nan 8.250 nan 0.000 0.446 168 H N -0.850 118.132 119.070 -0.146 0.000 2.505 168 H HA 0.139 4.719 4.556 0.040 0.000 0.286 168 H C 1.087 176.133 175.328 -0.471 0.000 1.072 168 H CA -0.206 55.625 56.048 -0.360 0.000 1.141 168 H CB 0.778 30.216 29.762 -0.539 0.000 1.550 168 H HN 0.130 nan 8.280 nan 0.000 0.547 169 K N 1.073 121.417 120.400 -0.093 0.000 2.034 169 K HA -0.251 4.093 4.320 0.040 0.000 0.214 169 K C 1.185 177.772 176.600 -0.021 0.000 1.051 169 K CA 2.117 58.422 56.287 0.030 0.000 0.931 169 K CB -0.002 32.514 32.500 0.027 0.000 0.715 169 K HN 0.240 nan 8.250 nan 0.000 0.446 170 D N -0.027 120.336 120.400 -0.062 0.000 2.133 170 D HA -0.151 4.513 4.640 0.040 0.000 0.195 170 D C 2.017 178.281 176.300 -0.059 0.000 0.997 170 D CA 1.151 55.122 54.000 -0.047 0.000 0.840 170 D CB -0.246 40.522 40.800 -0.053 0.000 0.947 170 D HN 0.228 nan 8.370 nan 0.000 0.452 171 S N -0.797 114.822 115.700 -0.136 0.000 2.353 171 S HA -0.190 4.304 4.470 0.040 0.000 0.222 171 S C 1.935 176.466 174.600 -0.116 0.000 1.035 171 S CA 0.938 59.038 58.200 -0.165 0.000 1.025 171 S CB -0.320 62.721 63.200 -0.265 0.000 0.902 171 S HN 0.203 nan 8.310 nan 0.000 0.440 172 Y N 2.176 122.473 120.300 -0.004 0.000 2.081 172 Y HA -0.147 4.428 4.550 0.042 0.000 0.280 172 Y C 2.990 178.867 175.900 -0.038 0.000 1.163 172 Y CA 1.506 59.584 58.100 -0.038 0.000 1.135 172 Y CB -1.729 36.697 38.460 -0.056 0.000 0.970 172 Y HN 0.261 nan 8.280 nan 0.000 0.498 173 T N -0.088 114.538 114.554 0.119 0.000 2.624 173 T HA -0.303 4.071 4.350 0.040 0.000 0.268 173 T C 2.279 177.005 174.700 0.042 0.000 1.041 173 T CA 2.756 64.890 62.100 0.057 0.000 1.159 173 T CB -0.730 68.159 68.868 0.035 0.000 0.863 173 T HN 0.503 nan 8.240 nan 0.000 0.434 174 K N 2.116 122.533 120.400 0.030 0.000 2.063 174 K HA -0.149 4.195 4.320 0.040 0.000 0.208 174 K C 2.105 178.733 176.600 0.046 0.000 1.048 174 K CA 1.781 58.084 56.287 0.028 0.000 0.928 174 K CB -1.199 31.308 32.500 0.011 0.000 0.713 174 K HN 0.402 nan 8.250 nan 0.000 0.442 175 N N 0.442 119.173 118.700 0.052 0.000 2.166 175 N HA -0.050 4.714 4.740 0.040 0.000 0.186 175 N C 2.103 177.665 175.510 0.087 0.000 1.019 175 N CA 1.603 54.694 53.050 0.069 0.000 0.856 175 N CB -0.411 38.117 38.487 0.068 0.000 0.993 175 N HN 0.540 nan 8.380 nan 0.000 0.426 176 A N 1.083 123.936 122.820 0.055 0.000 1.930 176 A HA -0.091 4.253 4.320 0.040 0.000 0.217 176 A C 2.204 179.848 177.584 0.101 0.000 1.175 176 A CA 1.261 53.317 52.037 0.032 0.000 0.627 176 A CB -0.301 18.690 19.000 -0.015 0.000 0.815 176 A HN 0.196 nan 8.150 nan 0.000 0.443 177 K N -0.356 120.093 120.400 0.082 0.000 2.057 177 K HA -0.005 4.339 4.320 0.040 0.000 0.206 177 K C 2.303 178.965 176.600 0.104 0.000 1.050 177 K CA 1.075 57.412 56.287 0.082 0.000 0.935 177 K CB -0.286 32.246 32.500 0.053 0.000 0.715 177 K HN 0.427 nan 8.250 nan 0.000 0.439 178 A N 0.776 123.659 122.820 0.104 0.000 1.877 178 A HA -0.191 4.153 4.320 0.040 0.000 0.216 178 A C 2.016 179.678 177.584 0.131 0.000 1.186 178 A CA 1.299 53.394 52.037 0.096 0.000 0.620 178 A CB -0.832 18.217 19.000 0.080 0.000 0.822 178 A HN 0.399 nan 8.150 nan 0.000 0.443 179 F N 0.647 120.613 119.950 0.025 0.000 2.091 179 F HA -0.252 4.300 4.527 0.041 0.000 0.299 179 F C 2.317 178.142 175.800 0.042 0.000 1.103 179 F CA 2.442 60.463 58.000 0.035 0.000 1.228 179 F CB -0.090 38.921 39.000 0.019 0.000 0.984 179 F HN 0.225 nan 8.300 nan 0.000 0.477 180 K N 0.685 121.323 120.400 0.397 0.000 2.009 180 K HA -0.306 4.038 4.320 0.040 0.000 0.210 180 K C 2.249 178.918 176.600 0.115 0.000 1.049 180 K CA 2.120 58.565 56.287 0.263 0.000 0.929 180 K CB -0.346 32.258 32.500 0.173 0.000 0.714 180 K HN 0.292 nan 8.250 nan 0.000 0.440 181 K N 0.133 120.583 120.400 0.082 0.000 2.283 181 K HA -0.136 4.208 4.320 0.040 0.000 0.202 181 K C 2.080 178.687 176.600 0.011 0.000 1.048 181 K CA 1.580 57.894 56.287 0.044 0.000 0.948 181 K CB 0.056 32.580 32.500 0.040 0.000 0.742 181 K HN 0.301 nan 8.250 nan 0.000 0.458 182 E N 0.512 120.696 120.200 -0.025 0.000 2.152 182 E HA -0.000 4.374 4.350 0.040 0.000 0.192 182 E C 1.851 178.399 176.600 -0.086 0.000 0.983 182 E CA 1.019 57.375 56.400 -0.073 0.000 0.818 182 E CB -0.636 28.988 29.700 -0.126 0.000 0.758 182 E HN 0.565 nan 8.360 nan 0.000 0.467 183 A N 0.745 123.503 122.820 -0.104 0.000 2.015 183 A HA -0.020 4.324 4.320 0.040 0.000 0.219 183 A C 2.271 179.881 177.584 0.044 0.000 1.163 183 A CA 2.029 54.041 52.037 -0.041 0.000 0.646 183 A CB -0.302 18.712 19.000 0.023 0.000 0.806 183 A HN 0.487 nan 8.150 nan 0.000 0.448 184 E N -0.270 119.956 120.200 0.043 0.000 2.170 184 E HA -0.133 4.241 4.350 0.040 0.000 0.191 184 E C 1.962 178.596 176.600 0.057 0.000 0.981 184 E CA 1.195 57.630 56.400 0.057 0.000 0.830 184 E CB -0.559 29.170 29.700 0.048 0.000 0.775 184 E HN 0.822 nan 8.360 nan 0.000 0.470 185 Q N -0.578 119.244 119.800 0.037 0.000 2.167 185 Q HA -0.012 4.352 4.340 0.040 0.000 0.202 185 Q C 2.254 178.289 176.000 0.059 0.000 0.970 185 Q CA 1.499 57.321 55.803 0.031 0.000 0.855 185 Q CB -0.185 28.558 28.738 0.009 0.000 0.911 185 Q HN 0.371 nan 8.270 nan 0.000 0.438 186 L N -0.046 121.228 121.223 0.085 0.000 2.072 186 L HA -0.099 4.265 4.340 0.040 0.000 0.205 186 L C 2.048 179.089 176.870 0.285 0.000 1.079 186 L CA 1.847 56.783 54.840 0.160 0.000 0.752 186 L CB -0.709 41.419 42.059 0.114 0.000 0.906 186 L HN 0.059 nan 8.230 nan 0.000 0.436 187 T N -0.424 114.290 114.554 0.267 0.000 2.684 187 T HA -0.246 4.128 4.350 0.040 0.000 0.267 187 T C 1.718 176.617 174.700 0.333 0.000 1.036 187 T CA 1.776 64.096 62.100 0.367 0.000 1.148 187 T CB -0.201 68.772 68.868 0.176 0.000 0.863 187 T HN 0.523 nan 8.240 nan 0.000 0.436 188 E N 0.963 121.267 120.200 0.174 0.000 2.047 188 E HA -0.214 4.160 4.350 0.040 0.000 0.191 188 E C 2.261 178.896 176.600 0.057 0.000 0.987 188 E CA 1.391 57.855 56.400 0.107 0.000 0.799 188 E CB -0.133 29.598 29.700 0.052 0.000 0.752 188 E HN 0.648 nan 8.360 nan 0.000 0.449 189 E N -0.661 119.539 120.200 -0.001 0.000 2.085 189 E HA -0.230 4.144 4.350 0.040 0.000 0.194 189 E C 1.656 178.026 176.600 -0.384 0.000 0.994 189 E CA 1.433 57.713 56.400 -0.200 0.000 0.801 189 E CB -0.224 29.325 29.700 -0.253 0.000 0.743 189 E HN 0.420 nan 8.360 nan 0.000 0.453 190 Y N 0.058 120.302 120.300 -0.094 0.000 2.544 190 Y HA 0.029 4.603 4.550 0.041 0.000 0.286 190 Y C 2.356 178.317 175.900 0.101 0.000 1.141 190 Y CA 1.141 59.093 58.100 -0.247 0.000 1.299 190 Y CB 0.259 38.431 38.460 -0.479 0.000 1.030 190 Y HN 0.071 nan 8.280 nan 0.000 0.543 191 T N -0.346 114.438 114.554 0.383 0.000 2.867 191 T HA -0.149 4.225 4.350 0.040 0.000 0.268 191 T C 1.806 176.610 174.700 0.172 0.000 1.057 191 T CA 1.146 63.474 62.100 0.381 0.000 1.136 191 T CB -0.032 68.988 68.868 0.254 0.000 0.874 191 T HN 0.319 nan 8.240 nan 0.000 0.466 192 Q N 1.290 121.100 119.800 0.017 0.000 2.020 192 Q HA 0.022 4.386 4.340 0.040 0.000 0.198 192 Q C 2.305 178.235 176.000 -0.118 0.000 0.974 192 Q CA 1.177 56.947 55.803 -0.055 0.000 0.829 192 Q CB -0.346 28.319 28.738 -0.123 0.000 0.894 192 Q HN 0.427 nan 8.270 nan 0.000 0.433 193 K N -0.072 120.121 120.400 -0.345 0.000 2.152 193 K HA -0.089 4.256 4.320 0.040 0.000 0.206 193 K C 1.803 178.238 176.600 -0.275 0.000 1.048 193 K CA 1.112 57.047 56.287 -0.586 0.000 0.933 193 K CB -0.076 31.588 32.500 -1.393 0.000 0.721 193 K HN 0.100 nan 8.250 nan 0.000 0.447 194 F N 0.027 119.992 119.950 0.024 0.000 2.619 194 F HA 0.044 4.595 4.527 0.040 0.000 0.293 194 F C 1.666 177.545 175.800 0.130 0.000 1.119 194 F CA 0.276 58.355 58.000 0.132 0.000 1.445 194 F CB 0.369 39.460 39.000 0.152 0.000 1.119 194 F HN -0.186 nan 8.300 nan 0.000 0.573 195 K N 0.657 121.208 120.400 0.253 0.000 2.486 195 K HA -0.022 4.322 4.320 0.040 0.000 0.194 195 K C 1.201 177.883 176.600 0.136 0.000 1.033 195 K CA 0.732 57.124 56.287 0.175 0.000 1.004 195 K CB -0.022 32.554 32.500 0.126 0.000 0.798 195 K HN 0.078 nan 8.250 nan 0.000 0.495 196 K N 0.780 121.264 120.400 0.141 0.000 3.045 196 K HA 0.211 4.555 4.320 0.040 0.000 0.211 196 K C -0.287 176.400 176.600 0.145 0.000 1.141 196 K CA -0.287 56.070 56.287 0.117 0.000 1.036 196 K CB -0.086 32.462 32.500 0.080 0.000 0.851 196 K HN 0.087 nan 8.250 nan 0.000 0.462 197 V N -4.028 115.996 119.914 0.184 0.000 2.713 197 V HA 0.829 4.973 4.120 0.040 0.000 0.307 197 V C 1.218 177.376 176.094 0.107 0.000 1.052 197 V CA -0.404 61.989 62.300 0.154 0.000 0.967 197 V CB 1.227 33.200 31.823 0.250 0.000 1.019 197 V HN 0.376 nan 8.190 nan 0.000 0.459 198 R N 0.848 121.386 120.500 0.063 0.000 2.320 198 R HA 0.520 4.885 4.340 0.040 0.000 0.211 198 R C 0.911 177.249 176.300 0.062 0.000 0.931 198 R CA 0.764 56.894 56.100 0.051 0.000 1.071 198 R CB -0.647 29.668 30.300 0.024 0.000 1.025 198 R HN 1.141 nan 8.270 nan 0.000 0.495 199 S N -0.463 115.289 115.700 0.088 0.000 2.652 199 S HA 0.326 4.820 4.470 0.040 0.000 0.273 199 S C -0.559 174.122 174.600 0.135 0.000 1.172 199 S CA -0.652 57.608 58.200 0.100 0.000 1.009 199 S CB 1.088 64.343 63.200 0.092 0.000 1.094 199 S HN 0.394 nan 8.310 nan 0.000 0.471 200 K N 2.569 123.040 120.400 0.118 0.000 2.397 200 K HA 0.211 4.556 4.320 0.040 0.000 0.202 200 K C -0.246 176.426 176.600 0.120 0.000 1.022 200 K CA 0.061 56.418 56.287 0.117 0.000 1.141 200 K CB 0.821 33.373 32.500 0.088 0.000 0.857 200 K HN 0.539 nan 8.250 nan 0.000 0.514 201 T N 0.999 115.643 114.554 0.150 0.000 2.900 201 T HA 0.574 4.948 4.350 0.040 0.000 0.295 201 T C -1.008 173.897 174.700 0.342 0.000 1.044 201 T CA -0.637 61.544 62.100 0.136 0.000 0.995 201 T CB 1.067 69.878 68.868 -0.095 0.000 1.072 201 T HN 0.133 nan 8.240 nan 0.000 0.473 202 F N -0.163 119.867 119.950 0.133 0.000 2.668 202 F HA 0.851 5.401 4.527 0.040 0.000 0.309 202 F C -1.839 174.060 175.800 0.165 0.000 1.117 202 F CA -1.311 56.797 58.000 0.179 0.000 0.951 202 F CB 0.701 39.819 39.000 0.196 0.000 1.323 202 F HN 0.309 nan 8.300 nan 0.000 0.451 203 V N 1.559 121.635 119.914 0.270 0.000 2.555 203 V HA 0.769 4.913 4.120 0.040 0.000 0.302 203 V C -0.321 175.914 176.094 0.235 0.000 1.038 203 V CA -0.056 62.285 62.300 0.069 0.000 0.887 203 V CB 1.983 33.836 31.823 0.050 0.000 0.991 203 V HN 1.128 nan 8.190 nan 0.000 0.434 204 T N 0.861 115.489 114.554 0.123 0.000 2.908 204 T HA 0.400 4.774 4.350 0.040 0.000 0.290 204 T C 0.529 175.327 174.700 0.164 0.000 1.034 204 T CA -0.505 61.731 62.100 0.227 0.000 1.010 204 T CB 1.974 71.013 68.868 0.284 0.000 1.068 204 T HN 0.422 nan 8.240 nan 0.000 0.481 205 Q N 0.787 120.716 119.800 0.214 0.000 2.112 205 Q HA -0.146 4.218 4.340 0.040 0.000 0.206 205 Q C 0.825 176.960 176.000 0.225 0.000 0.987 205 Q CA 1.837 57.755 55.803 0.193 0.000 0.858 205 Q CB -0.210 28.659 28.738 0.218 0.000 0.905 205 Q HN 0.907 nan 8.270 nan 0.000 0.420 206 H N -3.813 115.317 119.070 0.100 0.000 2.941 206 H HA 0.374 4.955 4.556 0.041 0.000 0.344 206 H C -0.954 174.346 175.328 -0.047 0.000 1.235 206 H CA -0.485 55.568 56.048 0.008 0.000 1.149 206 H CB 0.480 30.232 29.762 -0.017 0.000 1.885 206 H HN -0.134 nan 8.280 nan 0.000 0.558 207 T N 1.639 116.095 114.554 -0.163 0.000 3.859 207 T HA 0.388 4.762 4.350 0.040 0.000 0.251 207 T C 0.900 175.198 174.700 -0.671 0.000 1.079 207 T CA 0.478 62.405 62.100 -0.289 0.000 1.151 207 T CB -0.776 68.001 68.868 -0.152 0.000 1.173 207 T HN 0.653 nan 8.240 nan 0.000 0.885 208 A N 1.249 123.516 122.820 -0.921 0.000 2.508 208 A HA 0.485 4.829 4.320 0.040 0.000 0.250 208 A C 0.675 177.576 177.584 -1.137 0.000 1.208 208 A CA -0.327 50.783 52.037 -1.546 0.000 0.960 208 A CB 0.269 18.270 19.000 -1.665 0.000 1.099 208 A HN 0.620 nan 8.150 nan 0.000 0.542 209 F N -0.109 119.653 119.950 -0.313 0.000 2.764 209 F HA 0.146 4.698 4.527 0.043 0.000 0.310 209 F C 2.047 177.807 175.800 -0.068 0.000 1.124 209 F CA 0.402 58.338 58.000 -0.107 0.000 1.252 209 F CB 0.465 39.490 39.000 0.042 0.000 1.010 209 F HN 0.206 nan 8.300 nan 0.000 0.518 210 S N -0.614 115.052 115.700 -0.057 0.000 2.399 210 S HA -0.224 4.270 4.470 0.040 0.000 0.231 210 S C 1.720 176.228 174.600 -0.153 0.000 1.022 210 S CA 1.421 59.530 58.200 -0.152 0.000 0.983 210 S CB -0.479 62.551 63.200 -0.284 0.000 0.803 210 S HN 0.459 nan 8.310 nan 0.000 0.480 211 Y N 1.011 121.295 120.300 -0.027 0.000 2.201 211 Y HA 0.242 4.816 4.550 0.039 0.000 0.292 211 Y C 2.412 178.318 175.900 0.010 0.000 1.119 211 Y CA 0.810 58.898 58.100 -0.021 0.000 1.127 211 Y CB -0.556 37.878 38.460 -0.043 0.000 1.019 211 Y HN 0.213 nan 8.280 nan 0.000 0.514 212 L N -0.091 121.279 121.223 0.245 0.000 2.064 212 L HA -0.361 4.003 4.340 0.040 0.000 0.216 212 L C 2.377 179.404 176.870 0.261 0.000 1.077 212 L CA 1.841 56.856 54.840 0.292 0.000 0.766 212 L CB -0.431 41.834 42.059 0.344 0.000 0.890 212 L HN 0.301 nan 8.230 nan 0.000 0.435 213 A N -0.609 122.323 122.820 0.187 0.000 1.872 213 A HA -0.184 4.160 4.320 0.040 0.000 0.214 213 A C 2.226 179.829 177.584 0.033 0.000 1.187 213 A CA 1.569 53.684 52.037 0.130 0.000 0.614 213 A CB -0.427 18.622 19.000 0.081 0.000 0.826 213 A HN 0.425 nan 8.150 nan 0.000 0.442 214 K N -0.685 119.701 120.400 -0.023 0.000 2.015 214 K HA -0.289 4.055 4.320 0.040 0.000 0.220 214 K C 2.313 178.863 176.600 -0.084 0.000 1.055 214 K CA 2.058 58.314 56.287 -0.052 0.000 0.951 214 K CB -0.293 32.168 32.500 -0.064 0.000 0.725 214 K HN 0.341 nan 8.250 nan 0.000 0.449 215 R N 0.834 121.240 120.500 -0.156 0.000 2.113 215 R HA -0.161 4.203 4.340 0.040 0.000 0.244 215 R C 1.374 177.370 176.300 -0.508 0.000 1.142 215 R CA 1.783 57.636 56.100 -0.411 0.000 0.953 215 R CB -0.450 29.447 30.300 -0.673 0.000 0.860 215 R HN 0.144 nan 8.270 nan 0.000 0.438 216 F N 0.076 120.033 119.950 0.011 0.000 2.798 216 F HA 0.364 4.914 4.527 0.040 0.000 0.291 216 F C 1.302 177.092 175.800 -0.017 0.000 1.174 216 F CA 0.018 58.022 58.000 0.007 0.000 1.392 216 F CB 0.233 39.178 39.000 -0.091 0.000 0.966 216 F HN 0.273 nan 8.300 nan 0.000 0.509 217 G N 1.338 110.184 108.800 0.078 0.000 2.379 217 G HA2 -0.304 3.680 3.960 0.040 0.000 0.297 217 G HA3 -0.304 3.680 3.960 0.040 0.000 0.297 217 G C -0.018 174.912 174.900 0.049 0.000 1.004 217 G CA 0.221 45.356 45.100 0.059 0.000 0.921 217 G HN 0.411 nan 8.290 nan 0.000 0.511 218 L N -1.503 119.741 121.223 0.035 0.000 2.332 218 L HA 0.885 5.249 4.340 0.040 0.000 0.269 218 L C 0.579 177.455 176.870 0.010 0.000 1.016 218 L CA -0.636 54.226 54.840 0.038 0.000 0.809 218 L CB 1.606 43.694 42.059 0.049 0.000 1.280 218 L HN 0.222 nan 8.230 nan 0.000 0.447 219 K N 1.320 121.706 120.400 -0.024 0.000 2.292 219 K HA 0.675 5.019 4.320 0.040 0.000 0.257 219 K C -0.815 175.611 176.600 -0.290 0.000 0.940 219 K CA -0.803 55.401 56.287 -0.138 0.000 0.811 219 K CB 1.700 34.071 32.500 -0.215 0.000 1.120 219 K HN 0.600 nan 8.250 nan 0.000 0.428 220 Q N 0.161 119.724 119.800 -0.396 0.000 2.413 220 Q HA 0.848 5.212 4.340 0.040 0.000 0.276 220 Q C -1.213 174.487 176.000 -0.500 0.000 1.099 220 Q CA -1.048 54.316 55.803 -0.731 0.000 0.814 220 Q CB 2.100 30.299 28.738 -0.898 0.000 1.379 220 Q HN 0.503 nan 8.270 nan 0.000 0.436 221 L N 0.652 121.499 121.223 -0.627 0.000 2.436 221 L HA 0.877 5.241 4.340 0.040 0.000 0.268 221 L C -0.639 175.985 176.870 -0.409 0.000 0.974 221 L CA -0.133 54.320 54.840 -0.645 0.000 0.826 221 L CB 2.374 43.647 42.059 -1.311 0.000 1.291 221 L HN 0.879 nan 8.230 nan 0.000 0.406 222 G N 4.256 112.895 108.800 -0.269 0.000 2.377 222 G HA2 0.440 4.424 3.960 0.040 0.000 0.299 222 G HA3 0.440 4.424 3.960 0.040 0.000 0.299 222 G C 0.859 175.694 174.900 -0.109 0.000 1.150 222 G CA -0.486 44.533 45.100 -0.136 0.000 0.847 222 G HN 0.775 nan 8.290 nan 0.000 0.501 223 I N 0.769 121.314 120.570 -0.041 0.000 2.142 223 I HA -0.125 4.069 4.170 0.040 0.000 0.240 223 I C 1.542 177.657 176.117 -0.004 0.000 1.078 223 I CA 0.954 62.241 61.300 -0.021 0.000 1.343 223 I CB -0.243 37.767 38.000 0.017 0.000 1.046 223 I HN 0.292 nan 8.210 nan 0.000 0.405 224 S N -0.019 115.701 115.700 0.033 0.000 2.707 224 S HA 0.510 5.004 4.470 0.040 0.000 0.276 224 S C 0.454 175.067 174.600 0.022 0.000 1.179 224 S CA -0.420 57.797 58.200 0.027 0.000 0.992 224 S CB 1.549 64.772 63.200 0.037 0.000 1.030 224 S HN 0.365 nan 8.310 nan 0.000 0.554 225 G N 0.121 108.923 108.800 0.004 0.000 2.829 225 G HA2 0.340 4.324 3.960 0.040 0.000 0.173 225 G HA3 0.340 4.324 3.960 0.040 0.000 0.173 225 G C 0.940 175.861 174.900 0.035 0.000 1.476 225 G CA -0.509 44.590 45.100 -0.003 0.000 1.072 225 G HN 0.493 nan 8.290 nan 0.000 0.577 226 I N 0.175 120.767 120.570 0.036 0.000 2.145 226 I HA -0.107 4.087 4.170 0.040 0.000 0.244 226 I C 1.719 177.781 176.117 -0.092 0.000 1.075 226 I CA 1.188 62.553 61.300 0.109 0.000 1.332 226 I CB -1.046 37.027 38.000 0.123 0.000 1.033 226 I HN 0.219 nan 8.210 nan 0.000 0.410 227 S N 0.668 116.220 115.700 -0.246 0.000 2.509 227 S HA 0.462 4.956 4.470 0.040 0.000 0.297 227 S C -2.172 172.228 174.600 -0.332 0.000 1.118 227 S CA -1.426 56.461 58.200 -0.521 0.000 1.074 227 S CB 1.442 64.491 63.200 -0.251 0.000 1.038 227 S HN -0.121 nan 8.310 nan 0.000 0.498 233 S N 2.385 118.087 115.700 0.003 0.000 2.634 233 S HA 0.324 4.818 4.470 0.040 0.000 0.254 233 S C -1.428 173.177 174.600 0.007 0.000 1.299 233 S CA -0.429 57.774 58.200 0.005 0.000 0.974 233 S CB 0.024 63.227 63.200 0.004 0.000 1.001 233 S HN 0.196 nan 8.310 nan 0.000 0.584 234 P HA 0.061 nan 4.420 nan 0.000 0.219 234 P C 2.091 179.397 177.300 0.010 0.000 1.150 234 P CA 2.020 65.126 63.100 0.010 0.000 0.814 234 P CB -0.300 31.406 31.700 0.009 0.000 0.787 235 R N 0.395 120.901 120.500 0.009 0.000 2.062 235 R HA -0.165 4.199 4.340 0.040 0.000 0.231 235 R C 2.240 178.547 176.300 0.011 0.000 1.136 235 R CA 2.002 58.108 56.100 0.010 0.000 0.948 235 R CB -2.167 28.138 30.300 0.008 0.000 0.845 235 R HN 0.287 nan 8.270 nan 0.000 0.430 236 Q N 0.205 120.009 119.800 0.007 0.000 2.077 236 Q HA -0.106 4.258 4.340 0.040 0.000 0.206 236 Q C 2.345 178.349 176.000 0.006 0.000 0.989 236 Q CA 1.647 57.452 55.803 0.003 0.000 0.853 236 Q CB -0.248 28.487 28.738 -0.005 0.000 0.907 236 Q HN 0.368 nan 8.270 nan 0.000 0.418 237 L N 0.897 122.126 121.223 0.010 0.000 1.978 237 L HA -0.281 4.083 4.340 0.040 0.000 0.218 237 L C 2.388 179.272 176.870 0.023 0.000 1.075 237 L CA 2.028 56.877 54.840 0.015 0.000 0.767 237 L CB -0.990 41.079 42.059 0.017 0.000 0.890 237 L HN 0.234 nan 8.230 nan 0.000 0.434 238 K N 0.284 120.697 120.400 0.022 0.000 2.063 238 K HA -0.198 4.146 4.320 0.040 0.000 0.208 238 K C 2.104 178.727 176.600 0.039 0.000 1.048 238 K CA 2.027 58.331 56.287 0.027 0.000 0.928 238 K CB -0.270 32.242 32.500 0.021 0.000 0.713 238 K HN 0.419 nan 8.250 nan 0.000 0.442 239 E N 0.548 120.771 120.200 0.038 0.000 2.106 239 E HA -0.075 4.299 4.350 0.040 0.000 0.192 239 E C 2.027 178.680 176.600 0.089 0.000 0.984 239 E CA 1.543 57.977 56.400 0.057 0.000 0.806 239 E CB -0.740 28.985 29.700 0.040 0.000 0.750 239 E HN 0.472 nan 8.360 nan 0.000 0.458 240 I N 0.765 121.366 120.570 0.052 0.000 2.252 240 I HA -0.291 3.904 4.170 0.040 0.000 0.245 240 I C 2.824 179.017 176.117 0.127 0.000 1.102 240 I CA 1.659 62.992 61.300 0.054 0.000 1.385 240 I CB -0.163 37.835 38.000 -0.004 0.000 1.064 240 I HN 0.348 nan 8.210 nan 0.000 0.414 241 Q N 0.217 120.072 119.800 0.091 0.000 2.297 241 Q HA -0.152 4.212 4.340 0.040 0.000 0.204 241 Q C 1.372 177.429 176.000 0.096 0.000 0.962 241 Q CA 1.009 56.864 55.803 0.087 0.000 0.879 241 Q CB -0.083 28.687 28.738 0.054 0.000 0.947 241 Q HN 0.478 nan 8.270 nan 0.000 0.462 242 D N 0.445 120.905 120.400 0.100 0.000 2.137 242 D HA -0.097 4.567 4.640 0.040 0.000 0.202 242 D C 1.459 177.817 176.300 0.098 0.000 0.970 242 D CA 0.585 54.628 54.000 0.070 0.000 0.837 242 D CB -0.227 40.606 40.800 0.054 0.000 0.981 242 D HN 0.168 nan 8.370 nan 0.000 0.475 243 F N 1.579 121.551 119.950 0.036 0.000 2.126 243 F HA -0.232 4.320 4.527 0.041 0.000 0.299 243 F C 2.094 177.975 175.800 0.135 0.000 1.096 243 F CA 1.051 59.118 58.000 0.112 0.000 1.255 243 F CB 0.005 39.076 39.000 0.119 0.000 0.997 243 F HN -0.233 nan 8.300 nan 0.000 0.479 244 V N 0.783 120.905 119.914 0.345 0.000 2.407 244 V HA -0.278 3.867 4.120 0.040 0.000 0.248 244 V C 2.293 178.429 176.094 0.070 0.000 1.055 244 V CA 2.067 64.505 62.300 0.231 0.000 1.049 244 V CB -0.559 31.373 31.823 0.182 0.000 0.662 244 V HN 0.316 nan 8.190 nan 0.000 0.455 245 K N -0.323 120.088 120.400 0.018 0.000 2.067 245 K HA -0.115 4.229 4.320 0.040 0.000 0.203 245 K C 2.176 178.703 176.600 -0.123 0.000 1.048 245 K CA 1.084 57.350 56.287 -0.035 0.000 0.954 245 K CB -0.130 32.354 32.500 -0.027 0.000 0.737 245 K HN 0.505 nan 8.250 nan 0.000 0.444 246 E N 0.311 120.378 120.200 -0.221 0.000 2.097 246 E HA -0.217 4.157 4.350 0.040 0.000 0.196 246 E C 0.897 177.135 176.600 -0.603 0.000 1.000 246 E CA 1.525 57.656 56.400 -0.449 0.000 0.804 246 E CB 0.019 29.330 29.700 -0.649 0.000 0.740 246 E HN 0.330 nan 8.360 nan 0.000 0.454 247 Y N -0.325 119.808 120.300 -0.279 0.000 2.458 247 Y HA 0.219 4.793 4.550 0.040 0.000 0.256 247 Y C 0.269 176.086 175.900 -0.138 0.000 1.159 247 Y CA 0.104 58.045 58.100 -0.265 0.000 1.261 247 Y CB 0.217 38.391 38.460 -0.477 0.000 1.119 247 Y HN 0.002 nan 8.280 nan 0.000 0.524 248 N N 0.769 119.474 118.700 0.008 0.000 2.641 248 N HA -0.169 4.595 4.740 0.040 0.000 0.267 248 N C -1.492 174.055 175.510 0.061 0.000 1.087 248 N CA 0.291 53.357 53.050 0.026 0.000 0.731 248 N CB -1.031 37.463 38.487 0.011 0.000 0.886 248 N HN 0.009 nan 8.380 nan 0.000 0.547 249 V N 2.624 122.589 119.914 0.085 0.000 2.407 249 V HA 0.291 4.435 4.120 0.040 0.000 0.278 249 V C 1.169 177.308 176.094 0.075 0.000 1.037 249 V CA -0.463 61.907 62.300 0.117 0.000 0.900 249 V CB 1.824 33.763 31.823 0.193 0.000 0.983 249 V HN 0.234 nan 8.190 nan 0.000 0.459 250 K N 2.021 122.453 120.400 0.052 0.000 2.358 250 K HA 0.247 4.591 4.320 0.040 0.000 0.197 250 K C 0.218 176.790 176.600 -0.047 0.000 1.025 250 K CA 0.187 56.478 56.287 0.006 0.000 1.104 250 K CB 0.726 33.227 32.500 0.001 0.000 0.855 250 K HN 0.678 nan 8.250 nan 0.000 0.531 251 T N 1.849 116.361 114.554 -0.069 0.000 2.991 251 T HA 0.434 4.808 4.350 0.040 0.000 0.303 251 T C -0.602 173.962 174.700 -0.225 0.000 1.015 251 T CA -0.637 61.315 62.100 -0.248 0.000 1.007 251 T CB 1.814 70.385 68.868 -0.495 0.000 1.034 251 T HN -0.199 nan 8.240 nan 0.000 0.446 252 I N 2.939 123.367 120.570 -0.238 0.000 2.336 252 I HA 0.408 4.602 4.170 0.040 0.000 0.292 252 I C -0.586 175.404 176.117 -0.211 0.000 0.991 252 I CA -1.410 59.816 61.300 -0.122 0.000 1.227 252 I CB 0.574 38.532 38.000 -0.070 0.000 1.366 252 I HN 0.621 nan 8.210 nan 0.000 0.466 253 F N 5.003 124.963 119.950 0.016 0.000 2.334 253 F HA 0.520 5.071 4.527 0.040 0.000 0.365 253 F C 1.042 176.852 175.800 0.017 0.000 1.124 253 F CA -0.377 57.620 58.000 -0.004 0.000 1.166 253 F CB 0.700 39.684 39.000 -0.026 0.000 1.355 253 F HN 0.563 nan 8.300 nan 0.000 0.532 254 A N 3.459 126.354 122.820 0.126 0.000 2.346 254 A HA 0.437 4.781 4.320 0.040 0.000 0.255 254 A C 0.129 177.823 177.584 0.183 0.000 1.113 254 A CA -0.358 51.748 52.037 0.115 0.000 0.798 254 A CB 0.260 19.271 19.000 0.019 0.000 1.073 254 A HN 0.748 nan 8.150 nan 0.000 0.502 255 E N 0.552 120.860 120.200 0.179 0.000 2.272 255 E HA 0.357 4.731 4.350 0.040 0.000 0.269 255 E C -1.602 175.091 176.600 0.155 0.000 0.877 255 E CA -0.949 55.570 56.400 0.199 0.000 0.755 255 E CB 1.241 31.105 29.700 0.274 0.000 1.192 255 E HN 0.554 nan 8.360 nan 0.000 0.422 256 D N 3.076 123.557 120.400 0.135 0.000 2.488 256 D HA 0.018 4.682 4.640 0.040 0.000 0.238 256 D C 0.119 176.484 176.300 0.108 0.000 1.138 256 D CA 0.491 54.554 54.000 0.106 0.000 0.873 256 D CB 0.321 41.172 40.800 0.086 0.000 1.183 256 D HN 0.609 nan 8.370 nan 0.000 0.458 257 N N -0.461 118.294 118.700 0.091 0.000 2.979 257 N HA -0.152 4.612 4.740 0.040 0.000 0.234 257 N C -0.949 174.615 175.510 0.090 0.000 0.938 257 N CA 0.373 53.474 53.050 0.085 0.000 0.961 257 N CB -1.006 37.533 38.487 0.087 0.000 1.089 257 N HN 0.222 nan 8.380 nan 0.000 0.576 258 V N 1.456 121.429 119.914 0.098 0.000 2.577 258 V HA 0.310 4.454 4.120 0.040 0.000 0.303 258 V C 0.208 176.353 176.094 0.084 0.000 1.042 258 V CA -1.036 61.318 62.300 0.090 0.000 0.872 258 V CB 2.098 33.984 31.823 0.105 0.000 0.998 258 V HN 0.208 nan 8.190 nan 0.000 0.423 259 N N 6.819 125.562 118.700 0.072 0.000 2.414 259 N HA 0.095 4.859 4.740 0.040 0.000 0.268 259 N C -1.733 173.826 175.510 0.081 0.000 1.286 259 N CA -1.028 52.066 53.050 0.073 0.000 0.896 259 N CB 1.417 39.940 38.487 0.060 0.000 1.093 259 N HN 0.338 nan 8.380 nan 0.000 0.480 260 P HA 0.087 nan 4.420 nan 0.000 0.249 260 P C 0.959 178.345 177.300 0.142 0.000 1.229 260 P CA 0.550 63.710 63.100 0.099 0.000 0.788 260 P CB 0.055 31.838 31.700 0.137 0.000 1.072 261 K N 0.508 120.989 120.400 0.135 0.000 2.103 261 K HA -0.150 4.194 4.320 0.040 0.000 0.207 261 K C 1.821 178.486 176.600 0.107 0.000 1.048 261 K CA 1.759 58.126 56.287 0.135 0.000 0.930 261 K CB -1.740 30.810 32.500 0.083 0.000 0.716 261 K HN 0.263 nan 8.250 nan 0.000 0.444 262 I N -0.386 120.227 120.570 0.071 0.000 2.353 262 I HA -0.019 4.175 4.170 0.040 0.000 0.248 262 I C 2.650 178.789 176.117 0.036 0.000 1.119 262 I CA 1.317 62.647 61.300 0.050 0.000 1.417 262 I CB 0.026 38.050 38.000 0.040 0.000 1.078 262 I HN 0.340 nan 8.210 nan 0.000 0.421 263 A N -0.149 122.676 122.820 0.009 0.000 1.873 263 A HA -0.258 4.086 4.320 0.040 0.000 0.215 263 A C 2.050 179.593 177.584 -0.068 0.000 1.186 263 A CA 2.002 54.011 52.037 -0.046 0.000 0.616 263 A CB -1.248 17.694 19.000 -0.097 0.000 0.823 263 A HN 0.596 nan 8.150 nan 0.000 0.442 264 H N -0.402 118.680 119.070 0.020 0.000 2.319 264 H HA -0.057 4.523 4.556 0.040 0.000 0.299 264 H C 2.482 177.816 175.328 0.011 0.000 1.092 264 H CA 1.769 57.824 56.048 0.011 0.000 1.302 264 H CB -0.065 29.703 29.762 0.011 0.000 1.373 264 H HN 0.539 nan 8.280 nan 0.000 0.497 265 A N 0.695 123.591 122.820 0.126 0.000 1.877 265 A HA -0.154 4.190 4.320 0.040 0.000 0.216 265 A C 2.382 179.998 177.584 0.053 0.000 1.186 265 A CA 1.592 53.676 52.037 0.077 0.000 0.620 265 A CB -0.747 18.289 19.000 0.060 0.000 0.822 265 A HN 0.366 nan 8.150 nan 0.000 0.443 266 I N -0.228 120.368 120.570 0.042 0.000 2.208 266 I HA -0.327 3.867 4.170 0.040 0.000 0.245 266 I C 2.925 179.061 176.117 0.031 0.000 1.097 266 I CA 1.201 62.521 61.300 0.033 0.000 1.363 266 I CB -0.257 37.759 38.000 0.027 0.000 1.051 266 I HN 0.380 nan 8.210 nan 0.000 0.413 267 A N 0.311 123.146 122.820 0.025 0.000 1.897 267 A HA -0.214 4.130 4.320 0.040 0.000 0.215 267 A C 2.396 179.999 177.584 0.033 0.000 1.181 267 A CA 1.516 53.563 52.037 0.017 0.000 0.620 267 A CB -0.454 18.544 19.000 -0.004 0.000 0.821 267 A HN 0.318 nan 8.150 nan 0.000 0.443 268 K N 0.490 120.921 120.400 0.051 0.000 2.009 268 K HA -0.163 4.181 4.320 0.040 0.000 0.210 268 K C 1.987 178.605 176.600 0.030 0.000 1.049 268 K CA 1.919 58.233 56.287 0.045 0.000 0.929 268 K CB -0.246 32.284 32.500 0.051 0.000 0.714 268 K HN 0.549 nan 8.250 nan 0.000 0.440 269 S N -1.090 114.628 115.700 0.030 0.000 2.660 269 S HA 0.006 4.500 4.470 0.040 0.000 0.223 269 S C 1.034 175.648 174.600 0.022 0.000 0.963 269 S CA 0.839 59.053 58.200 0.024 0.000 0.932 269 S CB 0.423 63.639 63.200 0.025 0.000 0.775 269 S HN 0.300 nan 8.310 nan 0.000 0.531 270 T N -0.329 114.239 114.554 0.024 0.000 3.080 270 T HA 0.445 4.819 4.350 0.040 0.000 0.280 270 T C 0.961 175.673 174.700 0.019 0.000 0.926 270 T CA 0.392 62.507 62.100 0.024 0.000 0.883 270 T CB 0.243 69.132 68.868 0.035 0.000 1.194 270 T HN 0.851 nan 8.240 nan 0.000 0.541 271 G N 1.764 110.573 108.800 0.015 0.000 2.136 271 G HA2 -0.035 3.949 3.960 0.040 0.000 0.242 271 G HA3 -0.035 3.949 3.960 0.040 0.000 0.242 271 G C 0.132 175.035 174.900 0.005 0.000 0.989 271 G CA 0.166 45.271 45.100 0.009 0.000 0.682 271 G HN 0.908 nan 8.290 nan 0.000 0.522 272 A N -0.700 122.122 122.820 0.004 0.000 2.311 272 A HA 0.845 5.189 4.320 0.040 0.000 0.334 272 A C 0.156 177.723 177.584 -0.028 0.000 1.139 272 A CA 0.149 52.178 52.037 -0.013 0.000 0.830 272 A CB 1.353 20.348 19.000 -0.009 0.000 1.234 272 A HN 0.856 nan 8.150 nan 0.000 0.483 273 K N 0.575 120.937 120.400 -0.064 0.000 2.201 273 K HA 0.511 4.855 4.320 0.040 0.000 0.278 273 K C -0.428 176.085 176.600 -0.144 0.000 1.027 273 K CA -0.393 55.848 56.287 -0.077 0.000 0.909 273 K CB 1.069 33.516 32.500 -0.089 0.000 1.062 273 K HN 0.609 nan 8.250 nan 0.000 0.465 274 V N 5.052 124.896 119.914 -0.116 0.000 2.649 274 V HA 0.474 4.618 4.120 0.040 0.000 0.292 274 V C 0.342 176.321 176.094 -0.193 0.000 1.055 274 V CA -0.181 61.985 62.300 -0.223 0.000 1.023 274 V CB 1.303 32.863 31.823 -0.438 0.000 0.992 274 V HN 0.773 nan 8.190 nan 0.000 0.480 275 K N 1.507 121.756 120.400 -0.250 0.000 2.367 275 K HA 0.566 4.910 4.320 0.040 0.000 0.272 275 K C -0.957 175.675 176.600 0.053 0.000 1.046 275 K CA -0.727 55.475 56.287 -0.141 0.000 0.895 275 K CB 2.065 34.393 32.500 -0.286 0.000 1.512 275 K HN 0.580 nan 8.250 nan 0.000 0.433 276 T N 1.390 116.063 114.554 0.199 0.000 2.807 276 T HA 0.595 4.969 4.350 0.040 0.000 0.279 276 T C -1.139 173.723 174.700 0.270 0.000 0.993 276 T CA -0.506 61.731 62.100 0.229 0.000 0.970 276 T CB 0.779 69.726 68.868 0.132 0.000 0.950 276 T HN 0.293 nan 8.240 nan 0.000 0.441 277 L N 2.917 124.255 121.223 0.192 0.000 2.439 277 L HA 0.622 4.986 4.340 0.040 0.000 0.270 277 L C -0.375 176.579 176.870 0.139 0.000 0.972 277 L CA -0.280 54.520 54.840 -0.066 0.000 0.836 277 L CB 2.177 43.838 42.059 -0.662 0.000 1.255 277 L HN 0.594 nan 8.230 nan 0.000 0.404 278 S N 5.506 121.311 115.700 0.176 0.000 2.452 278 S HA 0.526 5.020 4.470 0.040 0.000 0.284 278 S C -1.795 173.070 174.600 0.443 0.000 1.171 278 S CA -1.287 57.084 58.200 0.285 0.000 1.064 278 S CB 1.019 64.319 63.200 0.165 0.000 0.967 278 S HN 0.575 nan 8.310 nan 0.000 0.484 279 P HA 0.076 nan 4.420 nan 0.000 0.239 279 P C 0.314 177.888 177.300 0.458 0.000 1.184 279 P CA 0.348 63.554 63.100 0.177 0.000 0.760 279 P CB -0.415 31.332 31.700 0.078 0.000 0.884 280 L N -1.541 119.919 121.223 0.395 0.000 3.717 280 L HA -0.249 4.115 4.340 0.040 0.000 0.414 280 L C 1.194 178.314 176.870 0.417 0.000 1.228 280 L CA 0.464 55.542 54.840 0.397 0.000 0.918 280 L CB -2.315 40.043 42.059 0.498 0.000 1.865 280 L HN 0.178 nan 8.230 nan 0.000 0.922 281 E N -0.005 120.456 120.200 0.435 0.000 2.250 281 E HA 0.237 4.611 4.350 0.040 0.000 0.192 281 E C 1.175 177.990 176.600 0.358 0.000 0.986 281 E CA 0.693 57.383 56.400 0.484 0.000 0.849 281 E CB 0.315 30.340 29.700 0.543 0.000 0.797 281 E HN 0.626 nan 8.360 nan 0.000 0.482 282 A N 1.121 124.077 122.820 0.227 0.000 2.306 282 A HA 0.671 5.015 4.320 0.040 0.000 0.330 282 A C -0.291 177.296 177.584 0.005 0.000 1.146 282 A CA -0.468 51.643 52.037 0.123 0.000 0.827 282 A CB 0.963 20.021 19.000 0.097 0.000 1.178 282 A HN 0.153 nan 8.150 nan 0.000 0.490 283 A N 2.481 125.266 122.820 -0.060 0.000 2.477 283 A HA 0.562 4.906 4.320 0.040 0.000 0.246 283 A C -2.197 175.198 177.584 -0.314 0.000 1.078 283 A CA -0.850 50.998 52.037 -0.314 0.000 0.770 283 A CB -0.800 18.113 19.000 -0.144 0.000 1.011 283 A HN 0.610 nan 8.150 nan 0.000 0.494 284 P HA 0.265 nan 4.420 nan 0.000 0.274 284 P C -0.004 177.203 177.300 -0.155 0.000 1.231 284 P CA -0.338 62.608 63.100 -0.256 0.000 0.790 284 P CB 0.824 32.361 31.700 -0.273 0.000 0.951 285 S N 0.660 116.312 115.700 -0.081 0.000 2.564 285 S HA 0.577 5.071 4.470 0.040 0.000 0.278 285 S C 0.572 175.152 174.600 -0.033 0.000 1.333 285 S CA 0.361 58.535 58.200 -0.044 0.000 1.048 285 S CB -0.138 63.049 63.200 -0.021 0.000 0.900 285 S HN 1.016 nan 8.310 nan 0.000 0.505 286 G N 1.871 110.663 108.800 -0.013 0.000 2.422 286 G HA2 -0.105 3.879 3.960 0.040 0.000 0.607 286 G HA3 -0.105 3.879 3.960 0.040 0.000 0.607 286 G C -0.536 174.378 174.900 0.024 0.000 1.270 286 G CA -0.504 44.598 45.100 0.004 0.000 0.992 286 G HN 0.697 nan 8.290 nan 0.000 0.499 287 N N 0.499 119.220 118.700 0.036 0.000 2.338 287 N HA 0.146 4.910 4.740 0.040 0.000 0.251 287 N C 0.072 175.625 175.510 0.072 0.000 1.199 287 N CA 0.034 53.120 53.050 0.060 0.000 0.879 287 N CB 0.672 39.190 38.487 0.052 0.000 1.159 287 N HN 0.478 nan 8.380 nan 0.000 0.514 288 K N 0.981 121.422 120.400 0.068 0.000 2.154 288 K HA 0.179 4.523 4.320 0.040 0.000 0.264 288 K C 0.914 177.588 176.600 0.124 0.000 1.008 288 K CA -0.271 56.058 56.287 0.070 0.000 0.937 288 K CB 0.896 33.419 32.500 0.038 0.000 1.002 288 K HN 0.081 nan 8.250 nan 0.000 0.469 289 T N -1.449 113.172 114.554 0.111 0.000 2.748 289 T HA -0.077 4.297 4.350 0.040 0.000 0.304 289 T C 1.232 176.051 174.700 0.199 0.000 1.041 289 T CA -0.247 61.948 62.100 0.159 0.000 1.033 289 T CB 0.206 69.143 68.868 0.116 0.000 0.995 289 T HN 0.628 nan 8.240 nan 0.000 0.536 290 Y N 1.084 121.485 120.300 0.169 0.000 2.102 290 Y HA -0.147 4.428 4.550 0.041 0.000 0.280 290 Y C 2.057 178.036 175.900 0.132 0.000 1.178 290 Y CA 1.714 59.932 58.100 0.197 0.000 1.146 290 Y CB -0.393 38.157 38.460 0.149 0.000 0.968 290 Y HN 0.560 nan 8.280 nan 0.000 0.504 291 L N -0.261 120.946 121.223 -0.025 0.000 2.313 291 L HA -0.101 4.263 4.340 0.040 0.000 0.214 291 L C 2.183 178.971 176.870 -0.136 0.000 1.119 291 L CA 0.975 55.717 54.840 -0.163 0.000 0.809 291 L CB -0.386 41.542 42.059 -0.217 0.000 0.933 291 L HN 0.273 nan 8.230 nan 0.000 0.449 292 E N 0.034 120.190 120.200 -0.072 0.000 2.107 292 E HA -0.154 4.220 4.350 0.040 0.000 0.191 292 E C 1.827 178.386 176.600 -0.067 0.000 0.982 292 E CA 0.741 57.113 56.400 -0.046 0.000 0.809 292 E CB 0.095 29.792 29.700 -0.005 0.000 0.756 292 E HN 0.421 nan 8.360 nan 0.000 0.459 293 N N 0.731 119.381 118.700 -0.083 0.000 2.142 293 N HA -0.135 4.629 4.740 0.040 0.000 0.186 293 N C 1.826 177.243 175.510 -0.155 0.000 1.023 293 N CA 0.627 53.618 53.050 -0.098 0.000 0.852 293 N CB -0.205 38.244 38.487 -0.064 0.000 0.998 293 N HN 0.097 nan 8.380 nan 0.000 0.424 294 L N 1.909 122.970 121.223 -0.271 0.000 2.083 294 L HA -0.056 4.308 4.340 0.040 0.000 0.209 294 L C 2.406 179.169 176.870 -0.180 0.000 1.083 294 L CA 1.471 56.174 54.840 -0.228 0.000 0.752 294 L CB -0.488 41.411 42.059 -0.267 0.000 0.899 294 L HN 0.070 nan 8.230 nan 0.000 0.433 295 R N -0.475 119.930 120.500 -0.157 0.000 2.073 295 R HA -0.142 4.222 4.340 0.040 0.000 0.234 295 R C 2.137 178.344 176.300 -0.155 0.000 1.134 295 R CA 1.412 57.419 56.100 -0.156 0.000 0.952 295 R CB -0.451 29.821 30.300 -0.047 0.000 0.850 295 R HN 0.438 nan 8.270 nan 0.000 0.433 296 A N 1.179 123.942 122.820 -0.094 0.000 2.024 296 A HA -0.167 4.177 4.320 0.040 0.000 0.220 296 A C 1.749 179.279 177.584 -0.090 0.000 1.164 296 A CA 1.612 53.612 52.037 -0.063 0.000 0.643 296 A CB -0.499 18.477 19.000 -0.040 0.000 0.806 296 A HN 0.475 nan 8.150 nan 0.000 0.451 297 N N -0.455 118.166 118.700 -0.131 0.000 2.368 297 N HA 0.055 4.819 4.740 0.040 0.000 0.176 297 N C 1.661 177.012 175.510 -0.265 0.000 1.021 297 N CA 0.712 53.667 53.050 -0.159 0.000 0.888 297 N CB -0.164 38.262 38.487 -0.102 0.000 0.995 297 N HN 0.454 nan 8.380 nan 0.000 0.437 298 L N 1.134 122.141 121.223 -0.360 0.000 2.131 298 L HA -0.169 4.196 4.340 0.040 0.000 0.210 298 L C 2.387 179.021 176.870 -0.393 0.000 1.092 298 L CA 1.160 55.662 54.840 -0.563 0.000 0.759 298 L CB -0.133 41.230 42.059 -1.160 0.000 0.903 298 L HN 0.111 nan 8.230 nan 0.000 0.435 299 E N -0.299 119.760 120.200 -0.234 0.000 2.112 299 E HA -0.122 4.252 4.350 0.040 0.000 0.190 299 E C 2.082 178.724 176.600 0.070 0.000 0.979 299 E CA 0.773 57.208 56.400 0.059 0.000 0.814 299 E CB -0.018 29.744 29.700 0.103 0.000 0.762 299 E HN 0.143 nan 8.360 nan 0.000 0.460 300 V N 0.909 120.815 119.914 -0.013 0.000 2.332 300 V HA -0.233 3.911 4.120 0.040 0.000 0.248 300 V C 2.360 178.479 176.094 0.042 0.000 1.055 300 V CA 1.674 63.988 62.300 0.024 0.000 1.038 300 V CB -0.558 31.271 31.823 0.010 0.000 0.651 300 V HN 0.353 nan 8.190 nan 0.000 0.450 301 L N -0.539 120.618 121.223 -0.111 0.000 2.083 301 L HA -0.186 4.178 4.340 0.040 0.000 0.209 301 L C 2.192 179.139 176.870 0.129 0.000 1.083 301 L CA 2.254 56.986 54.840 -0.179 0.000 0.752 301 L CB -0.841 40.968 42.059 -0.416 0.000 0.899 301 L HN 0.558 nan 8.230 nan 0.000 0.433 302 Y N -1.307 119.029 120.300 0.060 0.000 2.301 302 Y HA -0.049 4.525 4.550 0.040 0.000 0.295 302 Y C 2.429 178.347 175.900 0.030 0.000 1.119 302 Y CA 0.887 59.022 58.100 0.059 0.000 1.162 302 Y CB -0.242 38.100 38.460 -0.197 0.000 1.046 302 Y HN 0.136 nan 8.280 nan 0.000 0.538 303 Q N 0.619 120.356 119.800 -0.104 0.000 2.217 303 Q HA -0.216 4.148 4.340 0.040 0.000 0.209 303 Q C 1.858 177.784 176.000 -0.122 0.000 0.988 303 Q CA 1.852 57.556 55.803 -0.165 0.000 0.878 303 Q CB -0.221 28.507 28.738 -0.017 0.000 0.909 303 Q HN 0.632 nan 8.270 nan 0.000 0.424 304 Q N -1.003 118.794 119.800 -0.005 0.000 2.339 304 Q HA 0.112 4.476 4.340 0.040 0.000 0.205 304 Q C 2.017 178.029 176.000 0.020 0.000 0.925 304 Q CA 0.363 56.181 55.803 0.026 0.000 0.898 304 Q CB 0.344 29.154 28.738 0.120 0.000 1.013 304 Q HN 0.379 nan 8.270 nan 0.000 0.504 305 L N 0.856 122.106 121.223 0.045 0.000 2.558 305 L HA 0.054 4.418 4.340 0.040 0.000 0.225 305 L C 1.417 178.277 176.870 -0.018 0.000 1.128 305 L CA 0.093 54.977 54.840 0.073 0.000 0.868 305 L CB -0.523 41.650 42.059 0.191 0.000 1.006 305 L HN 0.027 nan 8.230 nan 0.000 0.454 306 K N 0.000 120.283 120.400 -0.195 0.000 2.780 306 K HA 0.000 4.344 4.320 0.040 0.000 0.191 306 K CA 0.000 56.111 56.287 -0.293 0.000 0.838 306 K CB 0.000 32.178 32.500 -0.537 0.000 1.064 306 K HN 0.000 nan 8.250 nan 0.000 0.543