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 1ynn_1_A DATA FIRST_RESID 6 DATA SEQUENCE LKAPVFTATT QGDHYGEFVL EPLERGFGVT LGNPLRRILL SSIPGTAVTS DATA SEQUENCE VYIEDVLHEF STIPGVKEDV VEIILNLKEL VVRFLDPKMA STTLILRAEG DATA SEQUENCE PKEVRAGDFT PSADVEIMNP DLHIATLEEG GKLYMEVRVD RGVGYVPAER DATA SEQUENCE HGIKDRINAI PVDAIFSPVR RVAFQVEDTR LGQRTDLDKL TLRIWTDGSV DATA SEQUENCE TPLEALNQAV AILKEHLNYF ANPEASLLPT 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.843 176.870 -0.045 0.000 1.165 6 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 6 L CB 0.000 42.008 42.059 -0.084 0.000 0.961 7 K N 0.082 120.463 120.400 -0.031 0.000 2.009 7 K HA 0.369 4.689 4.320 -0.000 0.000 0.262 7 K C 1.174 177.762 176.600 -0.021 0.000 1.647 7 K CA 2.100 58.375 56.287 -0.020 0.000 0.655 7 K CB -2.125 30.368 32.500 -0.011 0.000 0.797 7 K HN 2.837 nan 8.250 nan 0.000 0.855 8 A N 1.137 123.952 122.820 -0.009 0.000 2.386 8 A HA 0.797 5.117 4.320 -0.000 0.000 0.311 8 A C -2.555 175.036 177.584 0.011 0.000 1.068 8 A CA -0.705 51.331 52.037 -0.003 0.000 0.743 8 A CB 1.524 20.527 19.000 0.004 0.000 1.258 8 A HN 0.816 nan 8.150 nan 0.000 0.429 9 P HA 0.511 nan 4.420 nan 0.000 0.276 9 P C -0.990 176.354 177.300 0.073 0.000 1.261 9 P CA -0.459 62.668 63.100 0.045 0.000 0.800 9 P CB 0.900 32.630 31.700 0.050 0.000 1.066 10 V N 1.856 121.830 119.914 0.100 0.000 2.407 10 V HA 0.237 4.357 4.120 -0.000 0.000 0.291 10 V C -0.637 175.580 176.094 0.206 0.000 1.018 10 V CA -0.546 61.828 62.300 0.123 0.000 0.842 10 V CB 0.831 32.700 31.823 0.077 0.000 0.996 10 V HN 0.397 nan 8.190 nan 0.000 0.426 11 F N 4.609 124.584 119.950 0.042 0.000 2.438 11 F HA 0.502 5.028 4.527 -0.000 0.000 0.360 11 F C 0.591 176.429 175.800 0.064 0.000 1.118 11 F CA -0.117 57.920 58.000 0.061 0.000 1.164 11 F CB 0.667 39.703 39.000 0.059 0.000 1.131 11 F HN 0.463 nan 8.300 nan 0.000 0.527 12 T N 5.956 120.358 114.554 -0.253 0.000 2.786 12 T HA 0.742 5.092 4.350 -0.000 0.000 0.283 12 T C -0.549 173.868 174.700 -0.473 0.000 0.992 12 T CA -0.603 61.319 62.100 -0.296 0.000 0.954 12 T CB 1.189 69.986 68.868 -0.118 0.000 0.934 12 T HN 0.711 nan 8.240 nan 0.000 0.440 13 A N 2.257 124.800 122.820 -0.462 0.000 2.318 13 A HA 0.657 4.977 4.320 -0.000 0.000 0.317 13 A C 0.470 177.849 177.584 -0.342 0.000 1.159 13 A CA -0.780 51.005 52.037 -0.420 0.000 0.799 13 A CB 0.788 19.617 19.000 -0.286 0.000 1.194 13 A HN 0.689 nan 8.150 nan 0.000 0.479 14 T N 1.838 116.128 114.554 -0.439 0.000 3.256 14 T HA 0.152 4.502 4.350 -0.000 0.000 0.249 14 T C 0.447 174.928 174.700 -0.365 0.000 0.975 14 T CA 0.131 62.029 62.100 -0.338 0.000 1.011 14 T CB -0.388 68.307 68.868 -0.289 0.000 1.127 14 T HN 0.722 nan 8.240 nan 0.000 0.543 15 T N 1.691 116.053 114.554 -0.321 0.000 2.793 15 T HA 0.085 4.435 4.350 -0.000 0.000 0.289 15 T C 1.012 175.613 174.700 -0.166 0.000 0.956 15 T CA 0.117 62.081 62.100 -0.227 0.000 1.177 15 T CB 0.664 69.483 68.868 -0.082 0.000 0.897 15 T HN 0.246 nan 8.240 nan 0.000 0.533 16 Q N 4.178 123.874 119.800 -0.173 0.000 1.865 16 Q HA 0.435 4.775 4.340 -0.000 0.000 0.268 16 Q C 1.341 177.303 176.000 -0.063 0.000 0.961 16 Q CA 1.421 57.139 55.803 -0.142 0.000 0.870 16 Q CB -0.745 27.863 28.738 -0.217 0.000 0.929 16 Q HN 0.842 nan 8.270 nan 0.000 0.450 17 G N -0.666 108.127 108.800 -0.011 0.000 2.641 17 G HA2 0.067 4.027 3.960 -0.000 0.000 0.239 17 G HA3 0.067 4.027 3.960 -0.000 0.000 0.239 17 G C -0.001 174.853 174.900 -0.076 0.000 1.402 17 G CA -0.064 45.022 45.100 -0.024 0.000 1.046 17 G HN 0.378 nan 8.290 nan 0.000 0.565 18 D N -0.053 120.208 120.400 -0.232 0.000 2.378 18 D HA 0.016 4.656 4.640 -0.000 0.000 0.222 18 D C 0.099 176.284 176.300 -0.192 0.000 0.980 18 D CA 0.824 54.687 54.000 -0.229 0.000 0.907 18 D CB 0.072 40.709 40.800 -0.272 0.000 0.899 18 D HN 0.454 nan 8.370 nan 0.000 0.527 19 H N -2.879 116.246 119.070 0.091 0.000 2.946 19 H HA 0.357 4.913 4.556 -0.000 0.000 0.365 19 H C -0.904 174.506 175.328 0.137 0.000 1.197 19 H CA -1.158 54.965 56.048 0.125 0.000 1.131 19 H CB 0.164 30.023 29.762 0.161 0.000 1.849 19 H HN 0.006 nan 8.280 nan 0.000 0.555 20 Y N -0.083 120.247 120.300 0.050 0.000 2.576 20 Y HA 0.013 4.563 4.550 -0.000 0.000 0.031 20 Y C -0.779 174.962 175.900 -0.266 0.000 1.769 20 Y CA 0.315 58.237 58.100 -0.297 0.000 1.368 20 Y CB -0.696 37.558 38.460 -0.343 0.000 2.017 20 Y HN 1.370 nan 8.280 nan 0.000 0.265 21 G N 6.116 115.035 108.800 0.198 0.000 2.659 21 G HA2 0.450 4.409 3.960 -0.000 0.000 0.291 21 G HA3 0.450 4.409 3.960 -0.000 0.000 0.291 21 G C -1.707 172.831 174.900 -0.603 0.000 1.379 21 G CA -0.794 44.148 45.100 -0.263 0.000 1.254 21 G HN 0.521 nan 8.290 nan 0.000 0.590 22 E N 0.705 120.560 120.200 -0.575 0.000 2.301 22 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 22 E C -1.061 175.077 176.600 -0.770 0.000 1.030 22 E CA -0.179 55.956 56.400 -0.442 0.000 0.852 22 E CB 1.516 31.106 29.700 -0.185 0.000 1.060 22 E HN 0.351 nan 8.360 nan 0.000 0.401 23 F N 1.072 121.035 119.950 0.021 0.000 2.557 23 F HA 0.378 4.904 4.527 -0.000 0.000 0.316 23 F C -0.569 175.294 175.800 0.105 0.000 1.141 23 F CA -1.021 56.993 58.000 0.025 0.000 0.922 23 F CB 1.361 40.474 39.000 0.189 0.000 1.194 23 F HN 0.086 nan 8.300 nan 0.000 0.443 24 V N 3.373 123.412 119.914 0.207 0.000 2.769 24 V HA 0.570 4.689 4.120 -0.000 0.000 0.312 24 V C -0.655 175.628 176.094 0.314 0.000 1.061 24 V CA -0.920 61.504 62.300 0.206 0.000 0.931 24 V CB 2.566 34.440 31.823 0.084 0.000 1.010 24 V HN 0.650 nan 8.190 nan 0.000 0.433 25 L N 1.930 123.307 121.223 0.256 0.000 2.427 25 L HA 0.418 4.758 4.340 -0.000 0.000 0.264 25 L C 0.921 177.878 176.870 0.145 0.000 0.989 25 L CA -0.288 54.688 54.840 0.226 0.000 0.865 25 L CB 2.038 44.217 42.059 0.200 0.000 1.209 25 L HN 0.878 nan 8.230 nan 0.000 0.430 26 E N 4.429 124.698 120.200 0.114 0.000 2.015 26 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 26 E C -1.923 174.717 176.600 0.066 0.000 0.991 26 E CA 1.298 57.746 56.400 0.079 0.000 0.802 26 E CB -0.173 29.562 29.700 0.058 0.000 0.759 26 E HN 0.287 nan 8.360 nan 0.000 0.447 27 P HA 0.304 nan 4.420 nan 0.000 0.295 27 P C -1.210 176.109 177.300 0.031 0.000 1.404 27 P CA -0.076 63.047 63.100 0.038 0.000 0.939 27 P CB 1.066 32.779 31.700 0.022 0.000 1.033 28 L N 1.994 123.243 121.223 0.043 0.000 2.342 28 L HA 0.472 4.812 4.340 -0.000 0.000 0.271 28 L C 0.786 177.658 176.870 0.004 0.000 1.008 28 L CA -1.146 53.714 54.840 0.034 0.000 0.818 28 L CB 2.088 44.219 42.059 0.120 0.000 1.296 28 L HN 0.287 nan 8.230 nan 0.000 0.427 29 E N 3.539 123.672 120.200 -0.111 0.000 2.442 29 E HA -0.032 4.318 4.350 -0.000 0.000 0.262 29 E C 0.061 176.685 176.600 0.040 0.000 1.004 29 E CA -0.285 56.034 56.400 -0.134 0.000 0.928 29 E CB 0.613 30.079 29.700 -0.389 0.000 0.937 29 E HN 0.332 nan 8.360 nan 0.000 0.446 30 R N 3.199 123.730 120.500 0.052 0.000 2.494 30 R HA -0.054 4.286 4.340 -0.000 0.000 0.291 30 R C 0.768 177.174 176.300 0.176 0.000 0.953 30 R CA 1.529 57.688 56.100 0.098 0.000 1.098 30 R CB -0.637 29.701 30.300 0.063 0.000 0.911 30 R HN 0.956 nan 8.270 nan 0.000 0.407 31 G N 4.161 113.062 108.800 0.168 0.000 2.268 31 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.240 31 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.240 31 G C 0.489 175.501 174.900 0.187 0.000 1.010 31 G CA 0.182 45.378 45.100 0.161 0.000 0.618 31 G HN 0.606 nan 8.290 nan 0.000 0.516 32 F N 2.966 122.941 119.950 0.041 0.000 2.771 32 F HA 0.283 4.809 4.527 -0.000 0.000 0.299 32 F C 2.416 178.254 175.800 0.064 0.000 1.177 32 F CA 1.254 59.278 58.000 0.040 0.000 1.450 32 F CB -0.195 38.821 39.000 0.027 0.000 1.114 32 F HN 0.303 nan 8.300 nan 0.000 0.587 33 G N 0.388 109.312 108.800 0.207 0.000 2.637 33 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 33 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 33 G C 1.820 176.855 174.900 0.224 0.000 1.289 33 G CA 1.599 46.828 45.100 0.215 0.000 0.816 33 G HN 0.248 nan 8.290 nan 0.000 0.580 34 V N -0.639 119.432 119.914 0.261 0.000 2.332 34 V HA -0.203 3.916 4.120 -0.000 0.000 0.248 34 V C 2.748 178.840 176.094 -0.004 0.000 1.055 34 V CA 2.682 65.145 62.300 0.272 0.000 1.038 34 V CB -1.780 30.190 31.823 0.244 0.000 0.651 34 V HN 0.361 nan 8.190 nan 0.000 0.450 35 T N 1.158 115.655 114.554 -0.095 0.000 2.602 35 T HA -0.288 4.062 4.350 -0.000 0.000 0.264 35 T C 1.780 176.339 174.700 -0.234 0.000 1.085 35 T CA 2.778 64.715 62.100 -0.271 0.000 1.164 35 T CB -0.455 68.022 68.868 -0.653 0.000 0.860 35 T HN 0.459 nan 8.240 nan 0.000 0.442 36 L N -0.275 120.845 121.223 -0.171 0.000 2.130 36 L HA 0.213 4.553 4.340 -0.000 0.000 0.200 36 L C 2.772 179.514 176.870 -0.214 0.000 1.075 36 L CA 0.988 55.745 54.840 -0.138 0.000 0.768 36 L CB -0.645 41.392 42.059 -0.036 0.000 0.933 36 L HN 0.348 nan 8.230 nan 0.000 0.451 37 G N -0.877 107.757 108.800 -0.277 0.000 3.094 37 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.208 37 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.208 37 G C 0.882 175.007 174.900 -1.291 0.000 1.189 37 G CA 0.176 44.892 45.100 -0.641 0.000 0.856 37 G HN 0.384 nan 8.290 nan 0.000 0.510 38 N N 0.086 118.361 118.700 -0.708 0.000 2.684 38 N HA 0.041 4.781 4.740 -0.000 0.000 0.220 38 N C -0.597 174.757 175.510 -0.260 0.000 1.037 38 N CA -0.177 52.570 53.050 -0.505 0.000 0.975 38 N CB 0.410 38.761 38.487 -0.226 0.000 1.426 38 N HN -0.009 nan 8.380 nan 0.000 0.450 39 P HA -0.149 nan 4.420 nan 0.000 0.217 39 P C 1.673 178.899 177.300 -0.125 0.000 1.148 39 P CA 0.868 63.893 63.100 -0.124 0.000 0.828 39 P CB 0.071 31.706 31.700 -0.107 0.000 0.783 40 L N 0.518 121.643 121.223 -0.165 0.000 1.955 40 L HA -0.128 4.212 4.340 -0.000 0.000 0.213 40 L C 3.005 179.801 176.870 -0.124 0.000 1.072 40 L CA 1.843 56.595 54.840 -0.146 0.000 0.755 40 L CB -1.739 40.218 42.059 -0.169 0.000 0.888 40 L HN -0.065 nan 8.230 nan 0.000 0.432 41 R N -0.542 119.854 120.500 -0.173 0.000 2.119 41 R HA -0.208 4.132 4.340 -0.000 0.000 0.246 41 R C 2.278 178.556 176.300 -0.037 0.000 1.146 41 R CA 1.576 57.625 56.100 -0.085 0.000 0.962 41 R CB -0.119 30.127 30.300 -0.090 0.000 0.863 41 R HN 0.349 nan 8.270 nan 0.000 0.442 42 R N 0.400 120.866 120.500 -0.057 0.000 2.064 42 R HA -0.078 4.262 4.340 -0.000 0.000 0.228 42 R C 2.543 178.829 176.300 -0.023 0.000 1.144 42 R CA 1.571 57.653 56.100 -0.030 0.000 0.932 42 R CB -0.810 29.465 30.300 -0.041 0.000 0.833 42 R HN 0.304 nan 8.270 nan 0.000 0.429 43 I N 1.447 121.995 120.570 -0.038 0.000 2.185 43 I HA -0.343 3.826 4.170 -0.000 0.000 0.246 43 I C 2.567 178.679 176.117 -0.009 0.000 1.088 43 I CA 1.407 62.692 61.300 -0.025 0.000 1.347 43 I CB -0.279 37.702 38.000 -0.031 0.000 1.041 43 I HN 0.151 nan 8.210 nan 0.000 0.415 44 L N -0.080 121.135 121.223 -0.013 0.000 2.042 44 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 44 L C 2.345 179.232 176.870 0.028 0.000 1.076 44 L CA 1.445 56.288 54.840 0.006 0.000 0.749 44 L CB -0.288 41.776 42.059 0.009 0.000 0.893 44 L HN 0.257 nan 8.230 nan 0.000 0.432 45 L N -1.213 120.027 121.223 0.028 0.000 2.551 45 L HA -0.113 4.227 4.340 -0.000 0.000 0.228 45 L C 1.971 178.865 176.870 0.039 0.000 1.153 45 L CA 1.025 55.888 54.840 0.039 0.000 0.851 45 L CB -0.169 41.911 42.059 0.035 0.000 0.959 45 L HN 0.421 nan 8.230 nan 0.000 0.451 46 S N -4.815 110.906 115.700 0.035 0.000 2.882 46 S HA 0.093 4.563 4.470 -0.000 0.000 0.258 46 S C 1.370 175.996 174.600 0.043 0.000 1.081 46 S CA -0.008 58.218 58.200 0.042 0.000 0.886 46 S CB 0.471 63.691 63.200 0.033 0.000 0.855 46 S HN 0.105 nan 8.310 nan 0.000 0.467 47 S N 1.077 116.795 115.700 0.030 0.000 2.559 47 S HA 0.477 4.947 4.470 -0.000 0.000 0.226 47 S C -0.037 174.571 174.600 0.014 0.000 1.000 47 S CA -0.411 57.804 58.200 0.026 0.000 0.948 47 S CB -0.036 63.184 63.200 0.032 0.000 0.870 47 S HN 0.342 nan 8.310 nan 0.000 0.497 48 I N 3.938 124.519 120.570 0.017 0.000 2.517 48 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 48 I C -2.483 173.640 176.117 0.009 0.000 1.106 48 I CA -1.800 59.506 61.300 0.010 0.000 1.402 48 I CB 0.307 38.318 38.000 0.019 0.000 1.399 48 I HN -0.019 nan 8.210 nan 0.000 0.535 49 P HA 0.459 nan 4.420 nan 0.000 0.281 49 P C -0.028 177.249 177.300 -0.037 0.000 1.249 49 P CA -0.346 62.723 63.100 -0.052 0.000 0.810 49 P CB 1.493 33.133 31.700 -0.100 0.000 1.008 50 G N 0.248 109.030 108.800 -0.029 0.000 3.100 50 G HA2 0.671 4.631 3.960 -0.000 0.000 0.174 50 G HA3 0.671 4.631 3.960 -0.000 0.000 0.174 50 G C -1.234 173.661 174.900 -0.009 0.000 1.136 50 G CA -0.337 44.757 45.100 -0.009 0.000 0.881 50 G HN 0.617 nan 8.290 nan 0.000 0.616 51 T N -2.779 111.816 114.554 0.070 0.000 2.909 51 T HA 0.825 5.175 4.350 -0.000 0.000 0.299 51 T C -0.744 173.987 174.700 0.051 0.000 1.073 51 T CA 0.075 62.189 62.100 0.023 0.000 0.999 51 T CB 1.858 70.531 68.868 -0.324 0.000 1.098 51 T HN 1.984 nan 8.240 nan 0.000 0.477 52 A N 1.682 124.482 122.820 -0.034 0.000 2.574 52 A HA 0.693 5.013 4.320 -0.000 0.000 0.297 52 A C -0.345 177.142 177.584 -0.162 0.000 1.062 52 A CA -0.916 50.946 52.037 -0.292 0.000 0.686 52 A CB 1.447 19.916 19.000 -0.885 0.000 1.285 52 A HN 1.624 nan 8.150 nan 0.000 0.403 53 V N 1.941 121.790 119.914 -0.108 0.000 2.420 53 V HA 0.188 4.308 4.120 -0.000 0.000 0.274 53 V C 1.111 177.171 176.094 -0.057 0.000 1.003 53 V CA 0.903 63.179 62.300 -0.040 0.000 1.092 53 V CB -0.795 31.027 31.823 -0.002 0.000 1.002 53 V HN 0.915 nan 8.190 nan 0.000 0.473 54 T N 1.974 116.518 114.554 -0.017 0.000 2.976 54 T HA 0.083 4.433 4.350 -0.000 0.000 0.257 54 T C 0.852 175.625 174.700 0.122 0.000 1.051 54 T CA 0.985 63.088 62.100 0.005 0.000 1.141 54 T CB 0.183 69.053 68.868 0.003 0.000 0.881 54 T HN 0.827 nan 8.240 nan 0.000 0.461 55 S N 0.662 116.417 115.700 0.093 0.000 2.550 55 S HA 0.627 5.097 4.470 -0.000 0.000 0.270 55 S C -0.658 173.988 174.600 0.077 0.000 1.145 55 S CA -0.740 57.517 58.200 0.096 0.000 0.852 55 S CB 1.512 64.779 63.200 0.112 0.000 1.119 55 S HN 0.293 nan 8.310 nan 0.000 0.465 56 V N 0.818 120.777 119.914 0.074 0.000 3.369 56 V HA 0.897 5.017 4.120 -0.000 0.000 0.301 56 V C -0.923 175.265 176.094 0.155 0.000 1.184 56 V CA -0.770 61.580 62.300 0.083 0.000 1.013 56 V CB 0.993 32.839 31.823 0.040 0.000 1.230 56 V HN 1.279 nan 8.190 nan 0.000 0.464 57 Y N -0.115 120.188 120.300 0.004 0.000 2.357 57 Y HA 0.693 5.243 4.550 -0.000 0.000 0.319 57 Y C -1.456 174.449 175.900 0.008 0.000 1.225 57 Y CA -0.915 57.194 58.100 0.016 0.000 1.095 57 Y CB 1.173 39.654 38.460 0.036 0.000 1.302 57 Y HN 0.725 nan 8.280 nan 0.000 0.429 58 I N 4.813 124.932 120.570 -0.751 0.000 2.648 58 I HA 0.330 4.500 4.170 -0.000 0.000 0.304 58 I C 0.970 176.635 176.117 -0.754 0.000 1.009 58 I CA -0.966 60.011 61.300 -0.538 0.000 1.114 58 I CB 1.818 39.663 38.000 -0.259 0.000 1.293 58 I HN 0.716 nan 8.210 nan 0.000 0.449 59 E N 2.361 122.420 120.200 -0.236 0.000 2.017 59 E HA -0.226 4.124 4.350 -0.000 0.000 0.220 59 E C 0.209 176.793 176.600 -0.028 0.000 1.032 59 E CA 2.007 58.419 56.400 0.020 0.000 0.888 59 E CB 0.093 29.876 29.700 0.138 0.000 0.801 59 E HN 0.563 nan 8.360 nan 0.000 0.503 60 D N -0.016 120.372 120.400 -0.021 0.000 2.894 60 D HA 0.163 4.803 4.640 -0.000 0.000 0.248 60 D C -0.957 175.327 176.300 -0.027 0.000 1.291 60 D CA -0.048 53.953 54.000 0.002 0.000 0.840 60 D CB 0.450 41.265 40.800 0.025 0.000 1.044 60 D HN -0.157 nan 8.370 nan 0.000 0.484 61 V N 1.626 121.480 119.914 -0.100 0.000 2.448 61 V HA 0.183 4.302 4.120 -0.000 0.000 0.295 61 V C 0.803 176.870 176.094 -0.046 0.000 1.025 61 V CA -0.606 61.642 62.300 -0.086 0.000 0.859 61 V CB 1.854 33.583 31.823 -0.156 0.000 0.988 61 V HN 0.017 nan 8.190 nan 0.000 0.431 62 L N 3.728 125.001 121.223 0.083 0.000 2.638 62 L HA 0.472 4.811 4.340 -0.000 0.000 0.232 62 L C 0.609 177.611 176.870 0.221 0.000 1.099 62 L CA 0.438 55.358 54.840 0.133 0.000 0.883 62 L CB -0.745 41.379 42.059 0.109 0.000 1.136 62 L HN 0.845 nan 8.230 nan 0.000 0.492 63 H N -2.218 116.813 119.070 -0.066 0.000 2.918 63 H HA 0.350 4.906 4.556 -0.000 0.000 0.303 63 H C 0.379 175.574 175.328 -0.221 0.000 1.380 63 H CA -0.516 55.458 56.048 -0.123 0.000 1.134 63 H CB 0.937 30.654 29.762 -0.075 0.000 1.842 63 H HN -0.076 nan 8.280 nan 0.000 0.533 64 E N 0.466 120.385 120.200 -0.468 0.000 2.106 64 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 64 E C 0.007 176.186 176.600 -0.701 0.000 0.984 64 E CA 1.242 57.245 56.400 -0.663 0.000 0.806 64 E CB -0.232 28.952 29.700 -0.861 0.000 0.750 64 E HN 0.427 nan 8.360 nan 0.000 0.458 65 F N 1.122 120.841 119.950 -0.385 0.000 2.949 65 F HA 0.335 4.862 4.527 -0.000 0.000 0.291 65 F C 0.162 175.641 175.800 -0.534 0.000 1.214 65 F CA -0.827 56.959 58.000 -0.355 0.000 1.381 65 F CB 0.261 39.175 39.000 -0.144 0.000 1.066 65 F HN -0.156 nan 8.300 nan 0.000 0.520 66 S N -0.409 115.035 115.700 -0.426 0.000 2.767 66 S HA 0.679 5.149 4.470 -0.000 0.000 0.300 66 S C -0.014 174.515 174.600 -0.119 0.000 1.123 66 S CA -0.790 57.246 58.200 -0.274 0.000 0.992 66 S CB 1.985 65.032 63.200 -0.255 0.000 1.138 66 S HN 0.198 nan 8.310 nan 0.000 0.550 67 T N 0.863 115.376 114.554 -0.067 0.000 3.548 67 T HA 0.438 4.788 4.350 -0.000 0.000 0.329 67 T C -1.218 173.464 174.700 -0.030 0.000 0.960 67 T CA -0.582 61.492 62.100 -0.044 0.000 1.041 67 T CB -0.278 68.576 68.868 -0.024 0.000 1.065 67 T HN 0.456 nan 8.240 nan 0.000 0.459 68 I N 7.053 127.602 120.570 -0.036 0.000 2.441 68 I HA 0.354 4.523 4.170 -0.000 0.000 0.287 68 I C -1.730 174.379 176.117 -0.013 0.000 1.049 68 I CA -2.228 59.057 61.300 -0.024 0.000 1.381 68 I CB 0.826 38.807 38.000 -0.032 0.000 1.409 68 I HN 0.428 nan 8.210 nan 0.000 0.523 69 P HA 0.035 nan 4.420 nan 0.000 0.267 69 P C 0.805 178.105 177.300 0.001 0.000 1.205 69 P CA 0.420 63.520 63.100 0.000 0.000 0.765 69 P CB 0.886 32.589 31.700 0.006 0.000 0.828 70 G N 1.759 110.559 108.800 0.000 0.000 2.184 70 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.264 70 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.264 70 G C -0.083 174.817 174.900 -0.001 0.000 0.975 70 G CA 0.099 45.200 45.100 0.002 0.000 0.642 70 G HN 0.550 nan 8.290 nan 0.000 0.536 71 V N 0.617 120.526 119.914 -0.008 0.000 2.357 71 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 71 V C 1.435 177.515 176.094 -0.023 0.000 1.018 71 V CA 0.128 62.418 62.300 -0.016 0.000 0.841 71 V CB 1.425 33.232 31.823 -0.026 0.000 0.991 71 V HN 0.375 nan 8.190 nan 0.000 0.437 72 K N 3.944 124.331 120.400 -0.023 0.000 2.113 72 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 72 K C 1.745 178.315 176.600 -0.049 0.000 1.047 72 K CA 2.026 58.295 56.287 -0.029 0.000 0.928 72 K CB 0.174 32.660 32.500 -0.024 0.000 0.716 72 K HN 0.751 nan 8.250 nan 0.000 0.446 73 E N 0.884 121.041 120.200 -0.071 0.000 1.998 73 E HA -0.116 4.233 4.350 -0.000 0.000 0.196 73 E C 0.052 176.609 176.600 -0.071 0.000 1.003 73 E CA 1.608 57.951 56.400 -0.095 0.000 0.829 73 E CB -0.762 28.860 29.700 -0.130 0.000 0.777 73 E HN 0.627 nan 8.360 nan 0.000 0.460 74 D N -2.338 118.023 120.400 -0.065 0.000 9.701 74 D HA -0.137 4.503 4.640 -0.000 0.000 0.276 74 D C 0.385 176.642 176.300 -0.071 0.000 2.723 74 D CA 0.670 54.634 54.000 -0.059 0.000 2.595 74 D CB -0.605 40.170 40.800 -0.042 0.000 1.021 74 D HN -0.084 nan 8.370 nan 0.000 0.736 75 V N 2.592 122.453 119.914 -0.089 0.000 2.439 75 V HA -0.296 3.824 4.120 -0.000 0.000 0.253 75 V C 2.579 178.613 176.094 -0.100 0.000 1.074 75 V CA 1.903 64.138 62.300 -0.110 0.000 1.076 75 V CB -0.750 30.979 31.823 -0.156 0.000 0.664 75 V HN 0.646 nan 8.190 nan 0.000 0.461 76 V N -0.500 119.367 119.914 -0.079 0.000 2.261 76 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 76 V C 2.543 178.610 176.094 -0.044 0.000 1.047 76 V CA 2.172 64.442 62.300 -0.050 0.000 1.015 76 V CB -0.639 31.190 31.823 0.009 0.000 0.642 76 V HN 0.559 nan 8.190 nan 0.000 0.446 77 E N -0.106 120.065 120.200 -0.048 0.000 2.118 77 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 77 E C 2.170 178.727 176.600 -0.072 0.000 0.992 77 E CA 1.648 58.012 56.400 -0.059 0.000 0.804 77 E CB -0.155 29.501 29.700 -0.074 0.000 0.741 77 E HN 0.612 nan 8.360 nan 0.000 0.458 78 I N 0.470 120.994 120.570 -0.077 0.000 2.113 78 I HA -0.303 3.867 4.170 -0.000 0.000 0.238 78 I C 2.528 178.616 176.117 -0.048 0.000 1.070 78 I CA 0.908 62.165 61.300 -0.072 0.000 1.332 78 I CB -0.243 37.711 38.000 -0.076 0.000 1.044 78 I HN 0.087 nan 8.210 nan 0.000 0.402 79 I N 0.013 120.554 120.570 -0.049 0.000 2.151 79 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 79 I C 2.340 178.444 176.117 -0.022 0.000 1.080 79 I CA 1.529 62.809 61.300 -0.034 0.000 1.339 79 I CB -0.177 37.793 38.000 -0.050 0.000 1.039 79 I HN 0.158 nan 8.210 nan 0.000 0.409 80 L N 0.217 121.424 121.223 -0.027 0.000 2.079 80 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 80 L C 2.000 178.858 176.870 -0.019 0.000 1.081 80 L CA 2.042 56.869 54.840 -0.021 0.000 0.752 80 L CB -0.958 41.086 42.059 -0.025 0.000 0.896 80 L HN 0.304 nan 8.230 nan 0.000 0.433 81 N N -1.088 117.598 118.700 -0.023 0.000 2.109 81 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 81 N C 1.863 177.379 175.510 0.010 0.000 1.034 81 N CA 0.737 53.780 53.050 -0.012 0.000 0.846 81 N CB -0.170 38.302 38.487 -0.026 0.000 1.010 81 N HN 0.179 nan 8.380 nan 0.000 0.425 82 L N 1.539 122.773 121.223 0.018 0.000 2.129 82 L HA -0.230 4.109 4.340 -0.000 0.000 0.212 82 L C 2.246 179.140 176.870 0.040 0.000 1.087 82 L CA 1.237 56.110 54.840 0.055 0.000 0.757 82 L CB -0.235 41.863 42.059 0.066 0.000 0.896 82 L HN 0.183 nan 8.230 nan 0.000 0.434 83 K N -0.145 120.261 120.400 0.011 0.000 2.089 83 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 83 K C 1.832 178.426 176.600 -0.011 0.000 1.048 83 K CA 1.804 58.085 56.287 -0.010 0.000 0.926 83 K CB -0.042 32.447 32.500 -0.019 0.000 0.714 83 K HN 0.433 nan 8.250 nan 0.000 0.448 84 E N 0.388 120.591 120.200 0.005 0.000 2.435 84 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 84 E C 0.119 176.740 176.600 0.035 0.000 1.029 84 E CA -0.247 56.159 56.400 0.010 0.000 0.865 84 E CB 0.113 29.819 29.700 0.011 0.000 0.833 84 E HN 0.128 nan 8.360 nan 0.000 0.510 85 L N 1.796 123.054 121.223 0.058 0.000 2.490 85 L HA 0.026 4.366 4.340 -0.000 0.000 0.274 85 L C -0.318 176.594 176.870 0.071 0.000 1.201 85 L CA -0.025 54.872 54.840 0.094 0.000 0.869 85 L CB 0.962 43.117 42.059 0.160 0.000 1.123 85 L HN -0.166 nan 8.230 nan 0.000 0.484 86 V N 6.271 126.235 119.914 0.084 0.000 2.444 86 V HA 0.705 4.825 4.120 -0.000 0.000 0.294 86 V C -0.746 175.404 176.094 0.093 0.000 1.022 86 V CA -0.262 62.082 62.300 0.073 0.000 0.850 86 V CB 1.671 33.540 31.823 0.077 0.000 0.992 86 V HN 0.824 nan 8.190 nan 0.000 0.426 87 V N 4.394 124.363 119.914 0.092 0.000 2.513 87 V HA 0.750 4.870 4.120 -0.000 0.000 0.299 87 V C -0.175 176.028 176.094 0.181 0.000 1.035 87 V CA -0.782 61.607 62.300 0.147 0.000 0.889 87 V CB 1.618 33.555 31.823 0.190 0.000 0.988 87 V HN 1.236 nan 8.190 nan 0.000 0.440 88 R N 3.464 124.091 120.500 0.211 0.000 2.486 88 R HA 0.511 4.851 4.340 -0.000 0.000 0.286 88 R C -0.366 176.179 176.300 0.408 0.000 0.999 88 R CA -0.488 55.745 56.100 0.223 0.000 0.993 88 R CB 1.208 31.588 30.300 0.133 0.000 1.084 88 R HN 0.775 nan 8.270 nan 0.000 0.487 89 F N 3.893 123.855 119.950 0.020 0.000 2.717 89 F HA 0.179 4.706 4.527 -0.000 0.000 0.297 89 F C 1.351 177.155 175.800 0.007 0.000 1.113 89 F CA -0.192 57.816 58.000 0.013 0.000 1.319 89 F CB -0.030 38.978 39.000 0.015 0.000 1.097 89 F HN 0.525 nan 8.300 nan 0.000 0.595 90 L N -1.027 120.281 121.223 0.141 0.000 3.445 90 L HA -0.401 3.939 4.340 -0.000 0.000 0.054 90 L C 0.737 177.632 176.870 0.042 0.000 4.411 90 L CA 1.922 56.798 54.840 0.060 0.000 0.544 90 L CB -2.516 39.554 42.059 0.018 0.000 3.531 90 L HN 0.222 nan 8.230 nan 0.000 0.693 91 D N 3.410 123.810 120.400 -0.000 0.000 2.346 91 D HA 0.420 5.060 4.640 -0.000 0.000 0.260 91 D C -1.449 174.876 176.300 0.043 0.000 1.252 91 D CA -0.587 53.410 54.000 -0.005 0.000 0.895 91 D CB 0.228 40.995 40.800 -0.055 0.000 1.097 91 D HN 0.379 nan 8.370 nan 0.000 0.489 92 P HA 0.060 nan 4.420 nan 0.000 0.233 92 P C 1.864 179.196 177.300 0.054 0.000 1.167 92 P CA 1.158 64.301 63.100 0.071 0.000 0.770 92 P CB 0.298 32.026 31.700 0.047 0.000 0.837 93 K N -0.297 120.120 120.400 0.029 0.000 2.209 93 K HA -0.023 4.296 4.320 -0.000 0.000 0.204 93 K C 1.149 177.765 176.600 0.025 0.000 1.048 93 K CA 0.950 57.247 56.287 0.017 0.000 0.940 93 K CB -1.389 31.110 32.500 -0.002 0.000 0.729 93 K HN 0.218 nan 8.250 nan 0.000 0.451 94 M N -0.503 119.117 119.600 0.033 0.000 2.243 94 M HA 0.374 4.854 4.480 -0.000 0.000 0.341 94 M C 0.917 177.325 176.300 0.180 0.000 1.130 94 M CA 0.704 56.015 55.300 0.020 0.000 1.162 94 M CB 1.596 34.084 32.600 -0.187 0.000 1.497 94 M HN 0.253 nan 8.290 nan 0.000 0.456 95 A N 1.454 124.382 122.820 0.181 0.000 1.937 95 A HA 0.442 4.762 4.320 -0.000 0.000 0.198 95 A C -0.193 177.585 177.584 0.323 0.000 1.635 95 A CA 0.546 52.720 52.037 0.228 0.000 1.111 95 A CB 0.282 19.341 19.000 0.098 0.000 1.165 95 A HN 0.840 nan 8.150 nan 0.000 0.460 96 S N -1.861 113.976 115.700 0.228 0.000 2.558 96 S HA 0.616 5.086 4.470 -0.000 0.000 0.277 96 S C -0.694 173.936 174.600 0.049 0.000 1.143 96 S CA 0.185 58.516 58.200 0.218 0.000 0.865 96 S CB 1.230 64.522 63.200 0.153 0.000 1.102 96 S HN 0.704 nan 8.310 nan 0.000 0.454 97 T N 0.308 114.882 114.554 0.032 0.000 2.654 97 T HA 0.819 5.169 4.350 -0.000 0.000 0.289 97 T C -1.528 173.153 174.700 -0.032 0.000 1.062 97 T CA -0.365 61.704 62.100 -0.051 0.000 1.041 97 T CB 1.720 70.492 68.868 -0.161 0.000 1.417 97 T HN 0.883 nan 8.240 nan 0.000 0.510 98 T N 2.304 116.818 114.554 -0.066 0.000 2.881 98 T HA 0.570 4.920 4.350 -0.000 0.000 0.291 98 T C -0.564 174.049 174.700 -0.145 0.000 0.990 98 T CA -0.485 61.566 62.100 -0.082 0.000 0.976 98 T CB 0.679 69.520 68.868 -0.044 0.000 0.970 98 T HN 0.435 nan 8.240 nan 0.000 0.438 99 L N 3.331 124.393 121.223 -0.268 0.000 2.371 99 L HA 0.532 4.871 4.340 -0.000 0.000 0.272 99 L C -0.356 176.340 176.870 -0.290 0.000 1.124 99 L CA -0.677 53.890 54.840 -0.454 0.000 0.816 99 L CB 0.566 41.944 42.059 -1.135 0.000 1.129 99 L HN 0.538 nan 8.230 nan 0.000 0.448 100 I N 3.866 124.378 120.570 -0.098 0.000 2.389 100 I HA 0.207 4.376 4.170 -0.000 0.000 0.288 100 I C -0.658 175.593 176.117 0.223 0.000 0.999 100 I CA -0.299 61.015 61.300 0.024 0.000 1.129 100 I CB 1.769 39.798 38.000 0.048 0.000 1.288 100 I HN 0.287 nan 8.210 nan 0.000 0.444 101 L N 7.594 128.923 121.223 0.177 0.000 2.353 101 L HA 0.417 4.757 4.340 -0.000 0.000 0.269 101 L C 0.027 176.930 176.870 0.055 0.000 1.085 101 L CA -0.343 54.584 54.840 0.144 0.000 0.938 101 L CB -0.355 41.716 42.059 0.021 0.000 1.312 101 L HN 0.458 nan 8.230 nan 0.000 0.429 102 R N 3.649 124.228 120.500 0.131 0.000 2.248 102 R HA 0.662 5.002 4.340 -0.000 0.000 0.337 102 R C -0.394 175.965 176.300 0.099 0.000 1.085 102 R CA -0.099 56.108 56.100 0.179 0.000 0.934 102 R CB 0.629 31.046 30.300 0.195 0.000 1.034 102 R HN 0.663 nan 8.270 nan 0.000 0.465 103 A N 3.205 126.076 122.820 0.085 0.000 2.449 103 A HA 0.507 4.827 4.320 -0.000 0.000 0.302 103 A C -0.914 176.697 177.584 0.045 0.000 1.048 103 A CA -0.832 51.230 52.037 0.041 0.000 0.708 103 A CB 1.789 20.790 19.000 0.001 0.000 1.274 103 A HN 0.564 nan 8.150 nan 0.000 0.410 104 E N 0.506 120.724 120.200 0.031 0.000 2.367 104 E HA 0.600 4.950 4.350 -0.000 0.000 0.273 104 E C 0.442 177.054 176.600 0.020 0.000 0.903 104 E CA 0.110 56.528 56.400 0.030 0.000 0.764 104 E CB 2.139 31.858 29.700 0.032 0.000 1.252 104 E HN 1.796 nan 8.360 nan 0.000 0.446 105 G N 2.763 111.575 108.800 0.019 0.000 2.569 105 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.259 105 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.259 105 G C -2.540 172.367 174.900 0.012 0.000 1.263 105 G CA -0.629 44.480 45.100 0.015 0.000 0.928 105 G HN 0.440 nan 8.290 nan 0.000 0.572 106 P HA 0.454 nan 4.420 nan 0.000 0.262 106 P C -0.415 176.889 177.300 0.006 0.000 1.620 106 P CA 0.096 63.200 63.100 0.008 0.000 1.089 106 P CB 0.430 32.134 31.700 0.007 0.000 1.601 107 K N 0.580 120.984 120.400 0.006 0.000 2.533 107 K HA 0.632 4.952 4.320 -0.000 0.000 0.284 107 K C -1.285 175.316 176.600 0.001 0.000 1.025 107 K CA -1.079 55.208 56.287 -0.000 0.000 0.900 107 K CB 1.431 33.929 32.500 -0.003 0.000 1.519 107 K HN -0.005 nan 8.250 nan 0.000 0.432 108 E N 1.660 121.850 120.200 -0.017 0.000 2.102 108 E HA 0.298 4.648 4.350 -0.000 0.000 0.263 108 E C -0.861 175.707 176.600 -0.052 0.000 0.894 108 E CA -0.911 55.471 56.400 -0.031 0.000 0.746 108 E CB 1.264 30.911 29.700 -0.089 0.000 1.129 108 E HN 0.474 nan 8.360 nan 0.000 0.416 109 V N 4.751 124.659 119.914 -0.010 0.000 3.139 109 V HA 0.144 4.264 4.120 -0.000 0.000 0.307 109 V C 1.100 177.157 176.094 -0.063 0.000 1.095 109 V CA 0.325 62.603 62.300 -0.037 0.000 1.160 109 V CB 0.666 32.468 31.823 -0.034 0.000 1.003 109 V HN 0.927 nan 8.190 nan 0.000 0.489 110 R N 2.007 122.447 120.500 -0.099 0.000 2.493 110 R HA 0.493 4.833 4.340 -0.000 0.000 0.404 110 R C 0.583 176.825 176.300 -0.097 0.000 0.834 110 R CA 0.360 56.401 56.100 -0.099 0.000 1.056 110 R CB -0.347 29.895 30.300 -0.097 0.000 1.620 110 R HN 1.268 nan 8.270 nan 0.000 0.570 111 A N 0.473 123.182 122.820 -0.185 0.000 2.617 111 A HA -0.347 3.972 4.320 -0.000 0.000 0.236 111 A C 1.833 179.388 177.584 -0.050 0.000 0.514 111 A CA 2.208 54.129 52.037 -0.194 0.000 1.126 111 A CB -2.269 16.713 19.000 -0.030 0.000 1.393 111 A HN 0.673 nan 8.150 nan 0.000 0.693 112 G N -1.345 107.453 108.800 -0.004 0.000 2.448 112 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.219 112 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.219 112 G C 0.911 175.836 174.900 0.042 0.000 1.127 112 G CA 1.413 46.541 45.100 0.047 0.000 0.766 112 G HN 0.638 nan 8.290 nan 0.000 0.552 113 D N -0.093 120.288 120.400 -0.032 0.000 2.384 113 D HA -0.008 4.632 4.640 -0.000 0.000 0.222 113 D C 0.799 177.112 176.300 0.022 0.000 0.976 113 D CA -0.012 53.969 54.000 -0.031 0.000 0.915 113 D CB -0.158 40.591 40.800 -0.085 0.000 0.896 113 D HN 0.318 nan 8.370 nan 0.000 0.523 114 F N 0.533 120.492 119.950 0.015 0.000 2.586 114 F HA -0.076 4.451 4.527 -0.000 0.000 0.344 114 F C 1.652 177.461 175.800 0.015 0.000 1.188 114 F CA 0.095 58.102 58.000 0.011 0.000 1.359 114 F CB 0.527 39.535 39.000 0.013 0.000 1.129 114 F HN -0.309 nan 8.300 nan 0.000 0.609 115 T N 3.705 118.428 114.554 0.282 0.000 2.916 115 T HA 0.153 4.503 4.350 -0.000 0.000 0.303 115 T C -2.326 172.424 174.700 0.083 0.000 1.025 115 T CA -1.174 61.007 62.100 0.135 0.000 1.142 115 T CB 0.441 69.369 68.868 0.100 0.000 0.947 115 T HN 0.174 nan 8.240 nan 0.000 0.544 116 P HA 0.326 nan 4.420 nan 0.000 0.282 116 P C -1.281 176.024 177.300 0.009 0.000 1.262 116 P CA -0.376 62.747 63.100 0.038 0.000 0.773 116 P CB 0.855 32.578 31.700 0.038 0.000 0.879 117 S N 2.324 118.017 115.700 -0.012 0.000 2.500 117 S HA 0.569 5.039 4.470 -0.000 0.000 0.301 117 S C 1.386 175.959 174.600 -0.044 0.000 1.092 117 S CA -0.047 58.130 58.200 -0.038 0.000 1.030 117 S CB 0.936 64.092 63.200 -0.073 0.000 1.031 117 S HN 0.421 nan 8.310 nan 0.000 0.483 118 A N 4.023 126.815 122.820 -0.046 0.000 1.899 118 A HA -0.221 4.099 4.320 -0.000 0.000 0.230 118 A C 0.420 177.974 177.584 -0.049 0.000 1.593 118 A CA 2.721 54.731 52.037 -0.044 0.000 0.728 118 A CB -1.204 17.765 19.000 -0.051 0.000 0.848 118 A HN 0.938 nan 8.150 nan 0.000 0.490 119 D N -2.469 117.883 120.400 -0.081 0.000 2.513 119 D HA 0.566 5.206 4.640 -0.000 0.000 0.295 119 D C -0.913 175.320 176.300 -0.112 0.000 1.202 119 D CA -0.175 53.776 54.000 -0.082 0.000 0.849 119 D CB 1.312 42.055 40.800 -0.095 0.000 1.116 119 D HN 0.192 nan 8.370 nan 0.000 0.502 120 V N 0.585 120.464 119.914 -0.059 0.000 3.000 120 V HA 0.438 4.558 4.120 -0.000 0.000 0.300 120 V C -1.432 174.673 176.094 0.020 0.000 1.251 120 V CA -0.571 61.708 62.300 -0.034 0.000 0.972 120 V CB 2.810 34.585 31.823 -0.080 0.000 1.065 120 V HN 0.388 nan 8.190 nan 0.000 0.431 121 E N 3.977 124.214 120.200 0.062 0.000 2.432 121 E HA 0.393 4.743 4.350 -0.000 0.000 0.272 121 E C -1.563 175.089 176.600 0.088 0.000 0.937 121 E CA -0.703 55.737 56.400 0.067 0.000 0.812 121 E CB 1.384 31.121 29.700 0.061 0.000 1.377 121 E HN 0.520 nan 8.360 nan 0.000 0.399 122 I N 5.170 125.795 120.570 0.091 0.000 2.494 122 I HA -0.015 4.154 4.170 -0.000 0.000 0.289 122 I C 1.232 177.409 176.117 0.101 0.000 1.106 122 I CA 0.332 61.700 61.300 0.114 0.000 1.369 122 I CB 0.615 38.706 38.000 0.153 0.000 1.410 122 I HN 0.653 nan 8.210 nan 0.000 0.523 123 M N 4.586 124.248 119.600 0.102 0.000 2.541 123 M HA 0.109 4.589 4.480 -0.000 0.000 0.252 123 M C 0.324 176.689 176.300 0.108 0.000 1.125 123 M CA 0.558 55.918 55.300 0.099 0.000 1.091 123 M CB -0.967 31.696 32.600 0.104 0.000 1.420 123 M HN 0.593 nan 8.290 nan 0.000 0.486 124 N N 0.387 119.149 118.700 0.103 0.000 2.886 124 N HA 0.350 5.090 4.740 -0.000 0.000 0.285 124 N C -3.043 172.513 175.510 0.078 0.000 1.706 124 N CA -1.447 51.657 53.050 0.090 0.000 0.904 124 N CB 0.093 38.630 38.487 0.084 0.000 1.224 124 N HN 0.015 nan 8.380 nan 0.000 0.488 125 P HA 0.021 nan 4.420 nan 0.000 0.271 125 P C 0.243 177.561 177.300 0.030 0.000 1.238 125 P CA 0.350 63.479 63.100 0.048 0.000 0.794 125 P CB 0.641 32.369 31.700 0.046 0.000 0.959 126 D N -1.061 119.342 120.400 0.005 0.000 3.550 126 D HA -0.304 4.336 4.640 -0.000 0.000 0.252 126 D C -0.023 176.278 176.300 0.002 0.000 1.942 126 D CA 0.748 54.739 54.000 -0.015 0.000 1.092 126 D CB -0.946 39.845 40.800 -0.016 0.000 0.849 126 D HN 0.661 nan 8.370 nan 0.000 1.010 127 L N -1.621 119.606 121.223 0.006 0.000 2.456 127 L HA -0.144 4.196 4.340 -0.000 0.000 0.574 127 L C -0.439 176.462 176.870 0.052 0.000 1.000 127 L CA 0.946 55.806 54.840 0.034 0.000 1.269 127 L CB -1.248 40.836 42.059 0.041 0.000 1.865 127 L HN 0.751 nan 8.230 nan 0.000 0.941 128 H N 5.407 124.460 119.070 -0.028 0.000 2.764 128 H HA 0.382 4.937 4.556 -0.000 0.000 0.341 128 H C 1.033 176.328 175.328 -0.056 0.000 1.072 128 H CA 0.001 56.024 56.048 -0.041 0.000 1.444 128 H CB 0.683 30.426 29.762 -0.033 0.000 1.458 128 H HN 0.634 nan 8.280 nan 0.000 0.572 129 I N 2.501 123.197 120.570 0.211 0.000 3.194 129 I HA 0.264 4.434 4.170 -0.000 0.000 0.271 129 I C 0.576 176.684 176.117 -0.015 0.000 1.150 129 I CA 0.509 61.821 61.300 0.022 0.000 1.440 129 I CB -0.114 37.822 38.000 -0.106 0.000 1.276 129 I HN 0.529 nan 8.210 nan 0.000 0.457 130 A N 0.209 123.095 122.820 0.110 0.000 2.589 130 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 130 A C -0.681 177.030 177.584 0.211 0.000 1.062 130 A CA -0.262 51.772 52.037 -0.005 0.000 0.686 130 A CB 1.154 20.136 19.000 -0.029 0.000 1.282 130 A HN 0.008 nan 8.150 nan 0.000 0.404 131 T N 2.110 116.734 114.554 0.117 0.000 2.744 131 T HA 0.554 4.904 4.350 -0.000 0.000 0.291 131 T C -0.427 174.305 174.700 0.053 0.000 0.957 131 T CA 0.164 62.362 62.100 0.163 0.000 1.002 131 T CB -0.108 68.840 68.868 0.133 0.000 0.919 131 T HN 0.416 nan 8.240 nan 0.000 0.468 132 L N 3.711 124.961 121.223 0.045 0.000 2.329 132 L HA 0.592 4.931 4.340 -0.000 0.000 0.279 132 L C 0.296 177.176 176.870 0.018 0.000 1.014 132 L CA -0.671 54.182 54.840 0.021 0.000 0.814 132 L CB 1.474 43.543 42.059 0.016 0.000 1.257 132 L HN 0.576 nan 8.230 nan 0.000 0.424 133 E N 4.303 124.510 120.200 0.012 0.000 2.320 133 E HA 0.146 4.496 4.350 -0.000 0.000 0.264 133 E C -0.850 175.755 176.600 0.009 0.000 0.923 133 E CA -0.659 55.748 56.400 0.011 0.000 0.796 133 E CB 1.692 31.397 29.700 0.009 0.000 1.262 133 E HN 0.575 nan 8.360 nan 0.000 0.428 134 E N 1.547 121.752 120.200 0.008 0.000 3.231 134 E HA -0.181 4.169 4.350 -0.000 0.000 0.271 134 E C 0.660 177.266 176.600 0.009 0.000 0.877 134 E CA 1.725 58.130 56.400 0.008 0.000 0.973 134 E CB -0.255 29.449 29.700 0.007 0.000 0.922 134 E HN 0.829 nan 8.360 nan 0.000 0.532 135 G N 3.222 112.029 108.800 0.011 0.000 2.812 135 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 135 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 135 G C 0.762 175.671 174.900 0.015 0.000 1.275 135 G CA 0.553 45.660 45.100 0.012 0.000 0.769 135 G HN 1.395 nan 8.290 nan 0.000 0.527 136 G N 1.679 110.487 108.800 0.013 0.000 2.420 136 G HA2 0.283 4.243 3.960 -0.000 0.000 0.273 136 G HA3 0.283 4.243 3.960 -0.000 0.000 0.273 136 G C 0.160 175.073 174.900 0.021 0.000 0.671 136 G CA 1.470 46.578 45.100 0.014 0.000 1.054 136 G HN 0.988 nan 8.290 nan 0.000 0.295 137 K N 1.829 122.246 120.400 0.028 0.000 2.123 137 K HA 0.587 4.907 4.320 -0.000 0.000 0.259 137 K C 0.473 177.103 176.600 0.050 0.000 0.960 137 K CA -0.925 55.388 56.287 0.044 0.000 0.872 137 K CB 1.223 33.752 32.500 0.049 0.000 1.079 137 K HN 0.241 nan 8.250 nan 0.000 0.440 138 L N 3.529 124.795 121.223 0.072 0.000 2.902 138 L HA 0.290 4.630 4.340 -0.000 0.000 0.254 138 L C -0.708 176.224 176.870 0.103 0.000 1.115 138 L CA -0.086 54.789 54.840 0.060 0.000 0.947 138 L CB -0.310 41.760 42.059 0.019 0.000 1.369 138 L HN 0.798 nan 8.230 nan 0.000 0.538 139 Y N 1.813 122.142 120.300 0.048 0.000 2.839 139 Y HA -0.180 4.370 4.550 -0.000 0.000 0.397 139 Y C 0.016 175.988 175.900 0.120 0.000 1.089 139 Y CA 1.298 59.453 58.100 0.092 0.000 1.553 139 Y CB -0.071 38.456 38.460 0.112 0.000 1.015 139 Y HN 0.220 nan 8.280 nan 0.000 0.528 140 M N 5.258 124.567 119.600 -0.485 0.000 2.644 140 M HA 0.417 4.897 4.480 -0.000 0.000 0.304 140 M C -1.145 174.922 176.300 -0.389 0.000 1.215 140 M CA -0.710 54.420 55.300 -0.282 0.000 0.871 140 M CB 2.322 34.888 32.600 -0.057 0.000 1.740 140 M HN 0.581 nan 8.290 nan 0.000 0.464 141 E N 1.750 121.918 120.200 -0.054 0.000 2.265 141 E HA 0.444 4.794 4.350 -0.000 0.000 0.262 141 E C -1.451 175.179 176.600 0.051 0.000 0.889 141 E CA -0.663 55.724 56.400 -0.022 0.000 0.789 141 E CB 2.389 32.102 29.700 0.023 0.000 1.221 141 E HN 0.469 nan 8.360 nan 0.000 0.414 142 V N 1.033 120.948 119.914 0.002 0.000 2.409 142 V HA 0.558 4.678 4.120 -0.000 0.000 0.291 142 V C -0.079 176.000 176.094 -0.026 0.000 1.020 142 V CA -0.985 61.323 62.300 0.013 0.000 0.848 142 V CB 1.486 33.343 31.823 0.056 0.000 0.990 142 V HN 0.603 nan 8.190 nan 0.000 0.430 143 R N 3.525 124.036 120.500 0.019 0.000 2.641 143 R HA 0.675 5.015 4.340 -0.000 0.000 0.269 143 R C -0.800 175.523 176.300 0.038 0.000 1.074 143 R CA -0.087 56.031 56.100 0.029 0.000 1.133 143 R CB 1.365 31.699 30.300 0.056 0.000 1.029 143 R HN 0.894 nan 8.270 nan 0.000 0.488 144 V N 1.472 121.435 119.914 0.082 0.000 2.501 144 V HA 0.295 4.415 4.120 -0.000 0.000 0.277 144 V C -1.005 175.239 176.094 0.251 0.000 1.004 144 V CA -1.062 61.324 62.300 0.144 0.000 0.862 144 V CB 1.311 33.245 31.823 0.186 0.000 1.035 144 V HN 0.763 nan 8.190 nan 0.000 0.448 145 D N 2.491 123.010 120.400 0.198 0.000 2.340 145 D HA 0.767 5.407 4.640 -0.000 0.000 0.251 145 D C 0.637 177.053 176.300 0.194 0.000 1.080 145 D CA -0.080 54.053 54.000 0.221 0.000 0.971 145 D CB 1.015 41.930 40.800 0.192 0.000 1.137 145 D HN 0.844 nan 8.370 nan 0.000 0.475 146 R N -0.069 120.440 120.500 0.016 0.000 2.428 146 R HA 0.820 5.160 4.340 -0.000 0.000 0.294 146 R C 0.239 176.234 176.300 -0.508 0.000 1.000 146 R CA -0.220 55.752 56.100 -0.213 0.000 0.960 146 R CB 0.938 31.107 30.300 -0.218 0.000 1.076 146 R HN 0.692 nan 8.270 nan 0.000 0.475 147 G N -0.630 107.527 108.800 -1.072 0.000 2.495 147 G HA2 0.520 4.480 3.960 -0.000 0.000 0.294 147 G HA3 0.520 4.480 3.960 -0.000 0.000 0.294 147 G C -1.687 172.525 174.900 -1.147 0.000 1.397 147 G CA 0.140 44.307 45.100 -1.555 0.000 0.790 147 G HN 1.053 nan 8.290 nan 0.000 0.486 148 V N 0.220 119.738 119.914 -0.660 0.000 2.628 148 V HA 0.915 5.035 4.120 -0.000 0.000 0.306 148 V C 1.141 177.240 176.094 0.009 0.000 1.045 148 V CA 0.546 62.721 62.300 -0.208 0.000 0.905 148 V CB 0.491 32.241 31.823 -0.122 0.000 0.997 148 V HN 2.578 nan 8.190 nan 0.000 0.436 149 G N 2.368 111.256 108.800 0.146 0.000 2.598 149 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 149 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 149 G C -0.877 174.234 174.900 0.353 0.000 1.302 149 G CA 0.464 45.688 45.100 0.206 0.000 0.903 149 G HN 1.683 nan 8.290 nan 0.000 0.575 150 Y N 1.094 121.478 120.300 0.139 0.000 2.854 150 Y HA 0.586 5.136 4.550 -0.000 0.000 0.330 150 Y C 0.179 176.153 175.900 0.123 0.000 1.037 150 Y CA -1.360 56.808 58.100 0.113 0.000 1.263 150 Y CB 0.554 39.051 38.460 0.062 0.000 1.120 150 Y HN 0.680 nan 8.280 nan 0.000 0.532 151 V N 8.370 128.360 119.914 0.126 0.000 2.328 151 V HA 0.483 4.603 4.120 -0.000 0.000 0.278 151 V C -2.353 173.784 176.094 0.073 0.000 1.021 151 V CA -1.813 60.502 62.300 0.025 0.000 0.838 151 V CB 0.876 32.797 31.823 0.164 0.000 0.999 151 V HN 0.557 nan 8.190 nan 0.000 0.447 152 P HA 0.431 nan 4.420 nan 0.000 0.283 152 P C 0.669 178.002 177.300 0.055 0.000 1.271 152 P CA -0.532 62.575 63.100 0.011 0.000 0.841 152 P CB 1.738 33.328 31.700 -0.183 0.000 1.122 153 A N 1.346 124.155 122.820 -0.018 0.000 1.892 153 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 153 A C 1.710 179.098 177.584 -0.327 0.000 1.188 153 A CA 1.942 53.808 52.037 -0.284 0.000 0.631 153 A CB -1.672 17.261 19.000 -0.112 0.000 0.822 153 A HN 0.605 nan 8.150 nan 0.000 0.447 154 E N -1.079 119.034 120.200 -0.145 0.000 2.510 154 E HA -0.083 4.267 4.350 -0.000 0.000 0.202 154 E C 1.856 178.398 176.600 -0.097 0.000 1.072 154 E CA 0.825 57.165 56.400 -0.099 0.000 0.883 154 E CB -0.084 29.590 29.700 -0.043 0.000 0.818 154 E HN 0.656 nan 8.360 nan 0.000 0.548 155 R N -0.991 119.437 120.500 -0.120 0.000 2.076 155 R HA 0.001 4.341 4.340 -0.000 0.000 0.203 155 R C 2.099 178.382 176.300 -0.029 0.000 1.229 155 R CA 0.867 56.937 56.100 -0.050 0.000 1.094 155 R CB -0.013 30.283 30.300 -0.007 0.000 0.991 155 R HN 0.401 nan 8.270 nan 0.000 0.471 156 H N -1.351 117.723 119.070 0.006 0.000 2.384 156 H HA 0.304 4.860 4.556 -0.000 0.000 0.300 156 H C 0.589 175.931 175.328 0.024 0.000 1.057 156 H CA 0.570 56.632 56.048 0.023 0.000 1.370 156 H CB -0.466 29.325 29.762 0.048 0.000 1.417 156 H HN 0.368 nan 8.280 nan 0.000 0.527 157 G N 2.007 110.526 108.800 -0.468 0.000 2.666 157 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.185 157 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.185 157 G C -0.606 174.317 174.900 0.038 0.000 0.483 157 G CA 0.178 45.155 45.100 -0.206 0.000 0.902 157 G HN 0.384 nan 8.290 nan 0.000 0.380 158 I N 3.229 123.859 120.570 0.100 0.000 2.315 158 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 158 I C 1.060 177.226 176.117 0.082 0.000 1.006 158 I CA -0.893 60.493 61.300 0.143 0.000 1.265 158 I CB 1.538 39.656 38.000 0.197 0.000 1.387 158 I HN 0.590 nan 8.210 nan 0.000 0.475 159 K N 3.952 124.393 120.400 0.068 0.000 3.127 159 K HA 0.264 4.584 4.320 -0.000 0.000 0.236 159 K C -0.093 176.534 176.600 0.046 0.000 1.271 159 K CA -0.317 56.000 56.287 0.050 0.000 1.224 159 K CB 0.139 32.663 32.500 0.039 0.000 1.482 159 K HN 0.275 nan 8.250 nan 0.000 0.435 160 D N 2.420 122.852 120.400 0.053 0.000 2.392 160 D HA -0.089 4.551 4.640 -0.000 0.000 0.228 160 D C 0.091 176.402 176.300 0.018 0.000 1.003 160 D CA 0.831 54.854 54.000 0.039 0.000 0.917 160 D CB 0.163 40.992 40.800 0.049 0.000 0.890 160 D HN 0.601 nan 8.370 nan 0.000 0.532 161 R N -2.449 118.068 120.500 0.028 0.000 3.872 161 R HA -0.014 4.326 4.340 -0.000 0.000 0.252 161 R C -1.315 175.015 176.300 0.050 0.000 0.903 161 R CA -0.754 55.357 56.100 0.018 0.000 0.794 161 R CB -0.532 29.751 30.300 -0.027 0.000 1.404 161 R HN -0.131 nan 8.270 nan 0.000 0.511 162 I N 2.523 123.124 120.570 0.052 0.000 2.754 162 I HA 0.026 4.196 4.170 -0.000 0.000 0.285 162 I C 0.453 176.648 176.117 0.130 0.000 1.166 162 I CA 0.569 61.913 61.300 0.073 0.000 1.417 162 I CB 0.238 38.273 38.000 0.058 0.000 1.382 162 I HN 0.916 nan 8.210 nan 0.000 0.588 163 N N 3.148 121.918 118.700 0.116 0.000 2.705 163 N HA -0.256 4.484 4.740 -0.000 0.000 0.255 163 N C 0.286 175.912 175.510 0.192 0.000 1.008 163 N CA 0.792 53.921 53.050 0.133 0.000 0.742 163 N CB -1.158 37.406 38.487 0.129 0.000 0.906 163 N HN 0.835 nan 8.380 nan 0.000 0.541 164 A N 0.483 123.399 122.820 0.161 0.000 1.924 164 A HA 0.393 4.713 4.320 -0.000 0.000 0.211 164 A C 0.981 178.622 177.584 0.095 0.000 1.198 164 A CA 0.865 53.016 52.037 0.190 0.000 0.657 164 A CB 0.102 19.190 19.000 0.148 0.000 0.852 164 A HN 0.680 nan 8.150 nan 0.000 0.454 165 I N -0.270 120.326 120.570 0.043 0.000 8.603 165 I HA -0.135 4.035 4.170 -0.000 0.000 0.126 165 I C -2.875 173.253 176.117 0.019 0.000 1.853 165 I CA -0.187 61.111 61.300 -0.003 0.000 2.050 165 I CB -0.937 37.033 38.000 -0.050 0.000 3.850 165 I HN 0.232 nan 8.210 nan 0.000 0.173 166 P HA 0.529 nan 4.420 nan 0.000 0.286 166 P C -0.799 176.514 177.300 0.021 0.000 1.261 166 P CA -0.375 62.745 63.100 0.034 0.000 0.821 166 P CB 1.826 33.499 31.700 -0.045 0.000 1.013 167 V N 0.601 120.569 119.914 0.090 0.000 2.815 167 V HA 0.359 4.479 4.120 -0.000 0.000 0.314 167 V C 0.041 176.220 176.094 0.141 0.000 1.064 167 V CA -0.956 61.385 62.300 0.068 0.000 0.952 167 V CB 1.219 33.065 31.823 0.038 0.000 1.020 167 V HN 0.396 nan 8.190 nan 0.000 0.439 168 D N 1.788 122.252 120.400 0.107 0.000 2.443 168 D HA 0.454 5.094 4.640 -0.000 0.000 0.239 168 D C 0.103 176.458 176.300 0.093 0.000 1.136 168 D CA 0.559 54.655 54.000 0.160 0.000 0.879 168 D CB 0.698 41.606 40.800 0.180 0.000 1.195 168 D HN 1.009 nan 8.370 nan 0.000 0.443 169 A N 2.527 125.392 122.820 0.075 0.000 2.304 169 A HA 0.450 4.770 4.320 -0.000 0.000 0.314 169 A C -0.782 176.737 177.584 -0.108 0.000 1.187 169 A CA -0.771 51.127 52.037 -0.232 0.000 0.810 169 A CB 0.538 19.154 19.000 -0.641 0.000 1.183 169 A HN 0.452 nan 8.150 nan 0.000 0.487 170 I N 3.966 124.419 120.570 -0.194 0.000 2.310 170 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 170 I C -0.059 175.980 176.117 -0.130 0.000 1.073 170 I CA -0.104 61.134 61.300 -0.103 0.000 1.216 170 I CB -0.384 37.543 38.000 -0.121 0.000 1.415 170 I HN 0.638 nan 8.210 nan 0.000 0.480 171 F N 2.208 122.183 119.950 0.042 0.000 2.387 171 F HA 0.061 4.588 4.527 -0.000 0.000 0.294 171 F C 1.885 177.681 175.800 -0.008 0.000 1.093 171 F CA 0.511 58.511 58.000 0.000 0.000 1.420 171 F CB 0.005 39.001 39.000 -0.007 0.000 1.086 171 F HN 0.302 nan 8.300 nan 0.000 0.531 172 S N 2.516 118.331 115.700 0.192 0.000 2.546 172 S HA 0.010 4.480 4.470 -0.000 0.000 0.290 172 S C -1.112 173.541 174.600 0.088 0.000 1.262 172 S CA -1.059 57.211 58.200 0.117 0.000 1.083 172 S CB 0.529 63.782 63.200 0.089 0.000 0.859 172 S HN -0.009 nan 8.310 nan 0.000 0.495 173 P HA -0.008 nan 4.420 nan 0.000 0.220 173 P C 0.166 177.523 177.300 0.094 0.000 1.152 173 P CA 0.400 63.548 63.100 0.080 0.000 0.812 173 P CB -0.078 31.664 31.700 0.070 0.000 0.792 174 V N 2.210 122.177 119.914 0.089 0.000 2.585 174 V HA 0.028 4.148 4.120 -0.000 0.000 0.296 174 V C 1.977 178.132 176.094 0.101 0.000 1.035 174 V CA 0.450 62.814 62.300 0.107 0.000 1.084 174 V CB 0.637 32.514 31.823 0.090 0.000 0.953 174 V HN 0.070 nan 8.190 nan 0.000 0.483 175 R N 2.696 123.278 120.500 0.136 0.000 2.164 175 R HA 0.337 4.677 4.340 -0.000 0.000 0.198 175 R C 0.781 177.099 176.300 0.030 0.000 1.028 175 R CA 0.205 56.355 56.100 0.085 0.000 1.083 175 R CB 0.570 30.934 30.300 0.108 0.000 1.026 175 R HN 0.635 nan 8.270 nan 0.000 0.514 176 R N -0.179 120.387 120.500 0.110 0.000 2.629 176 R HA 0.382 4.722 4.340 -0.000 0.000 0.266 176 R C -1.941 174.532 176.300 0.288 0.000 1.051 176 R CA -0.384 55.737 56.100 0.035 0.000 0.895 176 R CB 2.358 32.431 30.300 -0.379 0.000 1.246 176 R HN -0.156 nan 8.270 nan 0.000 0.459 177 V N 2.327 122.372 119.914 0.218 0.000 2.612 177 V HA 0.834 4.954 4.120 -0.000 0.000 0.301 177 V C -0.963 175.298 176.094 0.278 0.000 1.059 177 V CA -0.532 61.938 62.300 0.282 0.000 0.886 177 V CB 1.675 33.606 31.823 0.180 0.000 1.007 177 V HN 0.920 nan 8.190 nan 0.000 0.426 178 A N 4.878 127.915 122.820 0.361 0.000 2.454 178 A HA 1.048 5.368 4.320 -0.000 0.000 0.302 178 A C -1.228 176.593 177.584 0.395 0.000 1.079 178 A CA -0.598 51.639 52.037 0.334 0.000 0.731 178 A CB 1.922 21.082 19.000 0.266 0.000 1.299 178 A HN 1.390 nan 8.150 nan 0.000 0.413 179 F N -0.224 119.791 119.950 0.109 0.000 2.574 179 F HA 0.698 5.225 4.527 -0.000 0.000 0.313 179 F C -0.731 175.118 175.800 0.081 0.000 1.130 179 F CA -0.717 57.342 58.000 0.098 0.000 0.936 179 F CB 1.753 40.807 39.000 0.089 0.000 1.219 179 F HN 0.443 nan 8.300 nan 0.000 0.445 180 Q N 3.720 123.520 119.800 0.000 0.000 2.322 180 Q HA 0.438 4.778 4.340 -0.000 0.000 0.265 180 Q C -1.031 174.956 176.000 -0.022 0.000 0.985 180 Q CA -0.955 54.797 55.803 -0.086 0.000 0.849 180 Q CB 3.001 31.741 28.738 0.002 0.000 1.274 180 Q HN 0.736 nan 8.270 nan 0.000 0.449 181 V N 3.112 122.977 119.914 -0.081 0.000 2.247 181 V HA 0.208 4.328 4.120 -0.000 0.000 0.262 181 V C 0.325 176.427 176.094 0.014 0.000 1.096 181 V CA -0.328 61.978 62.300 0.010 0.000 0.895 181 V CB 0.207 32.035 31.823 0.008 0.000 1.141 181 V HN 0.621 nan 8.190 nan 0.000 0.478 182 E N 1.643 121.863 120.200 0.033 0.000 2.292 182 E HA 0.324 4.674 4.350 -0.000 0.000 0.258 182 E C -0.819 175.802 176.600 0.034 0.000 1.115 182 E CA -0.848 55.568 56.400 0.027 0.000 0.929 182 E CB 1.138 30.855 29.700 0.028 0.000 1.161 182 E HN 0.402 nan 8.360 nan 0.000 0.453 183 D N 1.145 121.561 120.400 0.026 0.000 2.347 183 D HA 0.105 4.745 4.640 -0.000 0.000 0.235 183 D C -0.662 175.654 176.300 0.027 0.000 1.149 183 D CA 0.129 54.145 54.000 0.027 0.000 0.850 183 D CB 1.088 41.900 40.800 0.020 0.000 1.061 183 D HN 0.179 nan 8.370 nan 0.000 0.487 184 T N 1.891 116.464 114.554 0.031 0.000 2.922 184 T HA 0.363 4.713 4.350 -0.000 0.000 0.285 184 T C 0.047 174.760 174.700 0.021 0.000 1.005 184 T CA -0.865 61.251 62.100 0.028 0.000 1.061 184 T CB 0.544 69.433 68.868 0.035 0.000 1.007 184 T HN 0.390 nan 8.240 nan 0.000 0.502 185 R N 3.986 124.496 120.500 0.018 0.000 2.247 185 R HA 0.561 4.901 4.340 -0.000 0.000 0.329 185 R C -1.512 174.796 176.300 0.013 0.000 1.014 185 R CA -0.720 55.388 56.100 0.014 0.000 0.907 185 R CB -0.001 30.305 30.300 0.011 0.000 1.146 185 R HN 0.431 nan 8.270 nan 0.000 0.499 186 L N 3.004 124.234 121.223 0.012 0.000 2.534 186 L HA 0.293 4.633 4.340 -0.000 0.000 0.259 186 L C 0.773 177.647 176.870 0.007 0.000 1.108 186 L CA -0.147 54.700 54.840 0.010 0.000 0.905 186 L CB 1.969 44.036 42.059 0.013 0.000 1.138 186 L HN 0.986 nan 8.230 nan 0.000 0.475 187 G N 1.149 109.952 108.800 0.006 0.000 2.452 187 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.311 187 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.311 187 G C 0.288 175.189 174.900 0.002 0.000 0.841 187 G CA 1.720 46.822 45.100 0.003 0.000 0.907 187 G HN 0.711 nan 8.290 nan 0.000 0.502 188 Q N -0.765 119.036 119.800 0.002 0.000 2.784 188 Q HA 0.711 5.051 4.340 -0.000 0.000 0.207 188 Q C 1.294 177.295 176.000 0.002 0.000 1.021 188 Q CA 0.845 56.648 55.803 -0.000 0.000 0.417 188 Q CB 0.410 29.146 28.738 -0.003 0.000 4.567 188 Q HN 0.609 nan 8.270 nan 0.000 0.306 189 R N -0.233 120.269 120.500 0.003 0.000 2.527 189 R HA 0.475 4.815 4.340 -0.000 0.000 0.243 189 R C 0.098 176.403 176.300 0.008 0.000 1.206 189 R CA 0.567 56.670 56.100 0.005 0.000 1.134 189 R CB 0.852 31.156 30.300 0.006 0.000 1.347 189 R HN 0.586 nan 8.270 nan 0.000 0.580 190 T N -0.096 114.464 114.554 0.010 0.000 3.251 190 T HA 0.113 4.463 4.350 -0.000 0.000 0.259 190 T C -0.647 174.062 174.700 0.015 0.000 0.998 190 T CA -0.063 62.044 62.100 0.012 0.000 0.905 190 T CB -0.073 68.801 68.868 0.010 0.000 1.067 190 T HN 0.359 nan 8.240 nan 0.000 0.569 191 D N 1.636 122.046 120.400 0.017 0.000 2.739 191 D HA 0.414 5.054 4.640 -0.000 0.000 0.335 191 D C -0.897 175.420 176.300 0.028 0.000 1.216 191 D CA -0.271 53.742 54.000 0.023 0.000 0.808 191 D CB -0.117 40.696 40.800 0.021 0.000 1.121 191 D HN 0.257 nan 8.370 nan 0.000 0.499 192 L N 0.558 121.800 121.223 0.031 0.000 2.422 192 L HA 0.477 4.817 4.340 -0.000 0.000 0.264 192 L C -0.086 176.815 176.870 0.052 0.000 0.984 192 L CA -0.971 53.892 54.840 0.038 0.000 0.819 192 L CB 2.395 44.470 42.059 0.026 0.000 1.330 192 L HN -0.080 nan 8.230 nan 0.000 0.410 193 D N 2.031 122.475 120.400 0.073 0.000 2.283 193 D HA 0.184 4.824 4.640 -0.000 0.000 0.248 193 D C -0.398 175.955 176.300 0.089 0.000 1.072 193 D CA -0.228 53.825 54.000 0.089 0.000 0.929 193 D CB 2.079 42.954 40.800 0.126 0.000 1.182 193 D HN 0.266 nan 8.370 nan 0.000 0.433 194 K N 2.632 123.085 120.400 0.089 0.000 2.592 194 K HA 0.145 4.465 4.320 -0.000 0.000 0.212 194 K C -0.949 175.723 176.600 0.120 0.000 1.013 194 K CA -0.577 55.766 56.287 0.093 0.000 1.034 194 K CB 0.535 33.076 32.500 0.068 0.000 1.292 194 K HN 0.339 nan 8.250 nan 0.000 0.521 195 L N 4.292 125.609 121.223 0.156 0.000 2.369 195 L HA 0.180 4.520 4.340 -0.000 0.000 0.279 195 L C -0.403 176.591 176.870 0.207 0.000 1.108 195 L CA 0.870 55.834 54.840 0.206 0.000 0.852 195 L CB 0.853 43.047 42.059 0.225 0.000 1.169 195 L HN 0.675 nan 8.230 nan 0.000 0.452 196 T N 5.480 120.160 114.554 0.210 0.000 2.977 196 T HA 0.377 4.727 4.350 -0.000 0.000 0.346 196 T C -0.168 174.684 174.700 0.253 0.000 1.140 196 T CA -0.639 61.581 62.100 0.200 0.000 1.040 196 T CB 0.340 69.282 68.868 0.124 0.000 1.046 196 T HN 0.529 nan 8.240 nan 0.000 0.494 197 L N 4.440 125.848 121.223 0.309 0.000 2.452 197 L HA 0.504 4.844 4.340 -0.000 0.000 0.267 197 L C 1.607 178.665 176.870 0.312 0.000 1.188 197 L CA -0.769 54.269 54.840 0.329 0.000 0.821 197 L CB 0.844 43.080 42.059 0.296 0.000 1.102 197 L HN 0.677 nan 8.230 nan 0.000 0.470 198 R N 2.499 123.143 120.500 0.241 0.000 1.776 198 R HA 0.549 4.889 4.340 -0.000 0.000 0.146 198 R C -0.357 175.941 176.300 -0.002 0.000 2.057 198 R CA -0.637 55.483 56.100 0.033 0.000 1.641 198 R CB 0.109 30.354 30.300 -0.092 0.000 1.256 198 R HN 0.510 nan 8.270 nan 0.000 0.478 199 I N -0.245 120.328 120.570 0.004 0.000 8.195 199 I HA -0.226 3.944 4.170 -0.000 0.000 0.293 199 I C -1.420 174.612 176.117 -0.143 0.000 1.852 199 I CA 0.273 61.633 61.300 0.101 0.000 2.037 199 I CB -0.088 38.043 38.000 0.219 0.000 3.786 199 I HN 0.403 nan 8.210 nan 0.000 0.169 200 W N 4.503 125.811 121.300 0.014 0.000 3.372 200 W HA 0.631 5.291 4.660 -0.000 0.000 0.315 200 W C -0.463 176.099 176.519 0.070 0.000 1.223 200 W CA -0.384 56.962 57.345 0.003 0.000 1.202 200 W CB 2.408 31.812 29.460 -0.094 0.000 1.367 200 W HN 0.559 nan 8.180 nan 0.000 0.531 201 T N 0.012 114.771 114.554 0.341 0.000 2.804 201 T HA 0.307 4.657 4.350 -0.000 0.000 0.290 201 T C -0.668 174.207 174.700 0.292 0.000 1.099 201 T CA -0.814 61.449 62.100 0.271 0.000 1.011 201 T CB 2.115 71.122 68.868 0.231 0.000 1.291 201 T HN 0.322 nan 8.240 nan 0.000 0.523 202 D N 0.059 120.602 120.400 0.239 0.000 2.233 202 D HA 0.271 4.911 4.640 -0.000 0.000 0.240 202 D C 1.129 177.571 176.300 0.236 0.000 1.074 202 D CA -0.715 53.446 54.000 0.269 0.000 0.838 202 D CB 1.446 42.339 40.800 0.155 0.000 1.124 202 D HN 0.794 nan 8.370 nan 0.000 0.475 203 G N 1.765 110.707 108.800 0.237 0.000 2.963 203 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.205 203 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.205 203 G C 1.114 176.031 174.900 0.028 0.000 1.167 203 G CA 0.891 45.986 45.100 -0.009 0.000 0.785 203 G HN 0.507 nan 8.290 nan 0.000 0.566 204 S N -1.533 114.210 115.700 0.071 0.000 2.371 204 S HA 0.172 4.642 4.470 -0.000 0.000 0.219 204 S C 0.995 175.627 174.600 0.053 0.000 1.040 204 S CA 0.448 58.685 58.200 0.062 0.000 0.958 204 S CB 0.161 63.396 63.200 0.058 0.000 0.860 204 S HN 0.028 nan 8.310 nan 0.000 0.487 205 V N 1.811 121.761 119.914 0.061 0.000 2.630 205 V HA 0.469 4.589 4.120 -0.000 0.000 0.305 205 V C -0.270 175.869 176.094 0.074 0.000 1.046 205 V CA -0.660 61.675 62.300 0.058 0.000 0.934 205 V CB 1.660 33.514 31.823 0.052 0.000 1.003 205 V HN 0.310 nan 8.190 nan 0.000 0.451 206 T N 6.530 121.126 114.554 0.070 0.000 2.795 206 T HA 0.295 4.644 4.350 -0.000 0.000 0.282 206 T C -1.632 173.145 174.700 0.129 0.000 0.980 206 T CA -1.129 61.025 62.100 0.090 0.000 1.012 206 T CB 1.838 70.748 68.868 0.070 0.000 0.936 206 T HN 0.519 nan 8.240 nan 0.000 0.457 207 P HA -0.223 nan 4.420 nan 0.000 0.225 207 P C 1.554 179.000 177.300 0.243 0.000 1.154 207 P CA 1.026 64.294 63.100 0.281 0.000 0.933 207 P CB 0.141 32.071 31.700 0.382 0.000 0.790 208 L N -0.209 121.194 121.223 0.301 0.000 2.005 208 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 208 L C 2.513 179.385 176.870 0.005 0.000 1.072 208 L CA 1.854 56.749 54.840 0.092 0.000 0.744 208 L CB -1.234 40.971 42.059 0.244 0.000 0.895 208 L HN -0.113 nan 8.230 nan 0.000 0.433 209 E N -0.287 119.944 120.200 0.051 0.000 2.108 209 E HA -0.363 3.987 4.350 -0.000 0.000 0.203 209 E C 2.046 178.647 176.600 0.001 0.000 1.022 209 E CA 1.527 57.943 56.400 0.026 0.000 0.823 209 E CB -0.380 29.344 29.700 0.040 0.000 0.744 209 E HN 0.702 nan 8.360 nan 0.000 0.456 210 A N 1.227 124.053 122.820 0.009 0.000 1.835 210 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 210 A C 2.202 179.752 177.584 -0.056 0.000 1.199 210 A CA 1.412 53.447 52.037 -0.004 0.000 0.615 210 A CB -0.810 18.209 19.000 0.033 0.000 0.838 210 A HN 0.265 nan 8.150 nan 0.000 0.444 211 L N 0.841 121.988 121.223 -0.127 0.000 2.089 211 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 211 L C 1.767 178.535 176.870 -0.169 0.000 1.079 211 L CA 2.645 57.352 54.840 -0.222 0.000 0.758 211 L CB -1.114 40.630 42.059 -0.524 0.000 0.891 211 L HN 0.542 nan 8.230 nan 0.000 0.433 212 N N -1.027 117.597 118.700 -0.127 0.000 2.028 212 N HA -0.224 4.516 4.740 -0.000 0.000 0.194 212 N C 1.785 177.253 175.510 -0.070 0.000 1.050 212 N CA 1.591 54.587 53.050 -0.089 0.000 0.848 212 N CB -0.300 38.157 38.487 -0.050 0.000 1.038 212 N HN 0.452 nan 8.380 nan 0.000 0.423 213 Q N 0.172 119.942 119.800 -0.050 0.000 2.217 213 Q HA -0.220 4.120 4.340 -0.000 0.000 0.209 213 Q C 2.063 178.038 176.000 -0.042 0.000 0.988 213 Q CA 1.615 57.395 55.803 -0.038 0.000 0.878 213 Q CB -0.153 28.570 28.738 -0.024 0.000 0.909 213 Q HN 0.453 nan 8.270 nan 0.000 0.424 214 A N 0.000 122.789 122.820 -0.052 0.000 1.841 214 A HA -0.137 4.182 4.320 -0.000 0.000 0.214 214 A C 2.202 179.752 177.584 -0.057 0.000 1.195 214 A CA 1.391 53.399 52.037 -0.050 0.000 0.611 214 A CB -1.070 17.894 19.000 -0.061 0.000 0.835 214 A HN 0.328 nan 8.150 nan 0.000 0.443 215 V N 0.128 119.993 119.914 -0.081 0.000 2.332 215 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 215 V C 2.634 178.687 176.094 -0.068 0.000 1.055 215 V CA 2.545 64.794 62.300 -0.084 0.000 1.038 215 V CB -1.039 30.716 31.823 -0.114 0.000 0.651 215 V HN 0.637 nan 8.190 nan 0.000 0.450 216 A N 0.470 123.250 122.820 -0.066 0.000 1.958 216 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 216 A C 2.124 179.670 177.584 -0.064 0.000 1.178 216 A CA 2.383 54.382 52.037 -0.063 0.000 0.642 216 A CB -0.627 18.339 19.000 -0.056 0.000 0.816 216 A HN 0.601 nan 8.150 nan 0.000 0.453 217 I N -0.930 119.617 120.570 -0.038 0.000 2.233 217 I HA -0.132 4.038 4.170 -0.000 0.000 0.243 217 I C 2.324 178.462 176.117 0.035 0.000 1.093 217 I CA 0.887 62.187 61.300 0.001 0.000 1.380 217 I CB -1.600 36.430 38.000 0.051 0.000 1.067 217 I HN 0.335 nan 8.210 nan 0.000 0.413 218 L N 1.133 122.363 121.223 0.012 0.000 2.083 218 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 218 L C 2.404 179.264 176.870 -0.017 0.000 1.083 218 L CA 1.859 56.706 54.840 0.010 0.000 0.752 218 L CB -0.847 41.196 42.059 -0.027 0.000 0.899 218 L HN 0.146 nan 8.230 nan 0.000 0.433 219 K N -0.731 119.637 120.400 -0.054 0.000 2.057 219 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 219 K C 2.083 178.604 176.600 -0.132 0.000 1.050 219 K CA 1.508 57.751 56.287 -0.072 0.000 0.935 219 K CB 0.001 32.458 32.500 -0.072 0.000 0.715 219 K HN 0.473 nan 8.250 nan 0.000 0.439 220 E N -0.108 119.972 120.200 -0.200 0.000 2.046 220 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 220 E C 1.926 178.078 176.600 -0.746 0.000 0.982 220 E CA 0.870 57.039 56.400 -0.387 0.000 0.800 220 E CB 0.086 29.570 29.700 -0.360 0.000 0.756 220 E HN 0.361 nan 8.360 nan 0.000 0.449 221 H N 0.125 118.864 119.070 -0.552 0.000 2.421 221 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 221 H C 2.148 177.263 175.328 -0.355 0.000 1.087 221 H CA 0.831 56.530 56.048 -0.581 0.000 1.330 221 H CB 0.131 29.787 29.762 -0.177 0.000 1.388 221 H HN 0.193 nan 8.280 nan 0.000 0.526 222 L N 1.198 122.397 121.223 -0.041 0.000 2.046 222 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 222 L C 1.556 178.485 176.870 0.098 0.000 1.077 222 L CA 1.346 56.263 54.840 0.128 0.000 0.747 222 L CB -1.196 40.910 42.059 0.078 0.000 0.896 222 L HN 0.153 nan 8.230 nan 0.000 0.432 223 N N -1.591 117.046 118.700 -0.105 0.000 2.635 223 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 223 N C 1.189 176.707 175.510 0.014 0.000 1.155 223 N CA 0.457 53.465 53.050 -0.070 0.000 0.927 223 N CB -0.079 38.319 38.487 -0.147 0.000 0.976 223 N HN 0.290 nan 8.380 nan 0.000 0.448 224 Y N -0.872 119.384 120.300 -0.072 0.000 2.475 224 Y HA 0.149 4.699 4.550 -0.000 0.000 0.289 224 Y C 0.187 175.954 175.900 -0.222 0.000 1.121 224 Y CA -0.340 57.641 58.100 -0.198 0.000 1.257 224 Y CB -0.572 37.704 38.460 -0.306 0.000 1.026 224 Y HN -0.025 nan 8.280 nan 0.000 0.555 225 F N 0.135 120.181 119.950 0.159 0.000 2.678 225 F HA 0.328 4.854 4.527 -0.000 0.000 0.358 225 F C 1.047 176.886 175.800 0.066 0.000 1.256 225 F CA 0.122 58.177 58.000 0.091 0.000 1.278 225 F CB -0.271 38.766 39.000 0.062 0.000 1.681 225 F HN -0.002 nan 8.300 nan 0.000 0.661 226 A N 1.073 123.989 122.820 0.161 0.000 1.921 226 A HA 0.198 4.517 4.320 -0.000 0.000 0.202 226 A C 0.690 178.320 177.584 0.076 0.000 1.721 226 A CA -0.191 51.913 52.037 0.112 0.000 1.025 226 A CB 0.358 19.415 19.000 0.095 0.000 1.060 226 A HN 0.388 nan 8.150 nan 0.000 0.535 227 N N 2.355 121.088 118.700 0.055 0.000 2.626 227 N HA 0.342 5.082 4.740 -0.000 0.000 0.242 227 N C -2.853 172.676 175.510 0.032 0.000 1.005 227 N CA -0.980 52.091 53.050 0.035 0.000 0.905 227 N CB 1.262 39.760 38.487 0.017 0.000 1.128 227 N HN 0.299 nan 8.380 nan 0.000 0.512 228 P HA 0.142 nan 4.420 nan 0.000 0.267 228 P C 0.051 177.364 177.300 0.023 0.000 1.205 228 P CA 0.192 63.315 63.100 0.039 0.000 0.765 228 P CB 1.811 33.536 31.700 0.042 0.000 0.828 229 E N 2.203 122.414 120.200 0.018 0.000 3.310 229 E HA 0.498 4.848 4.350 -0.000 0.000 0.423 229 E C 0.085 176.692 176.600 0.010 0.000 0.353 229 E CA -0.437 55.968 56.400 0.009 0.000 2.521 229 E CB -0.439 29.261 29.700 0.001 0.000 2.229 229 E HN 0.533 nan 8.360 nan 0.000 0.443 230 A N 0.356 123.180 122.820 0.007 0.000 2.548 230 A HA 0.314 4.634 4.320 -0.000 0.000 0.247 230 A C -0.069 177.521 177.584 0.011 0.000 1.067 230 A CA 0.529 52.570 52.037 0.007 0.000 0.757 230 A CB -0.229 18.774 19.000 0.005 0.000 0.996 230 A HN 0.393 nan 8.150 nan 0.000 0.504 231 S N 0.752 116.458 115.700 0.010 0.000 4.341 231 S HA 0.682 5.151 4.470 -0.000 0.000 0.223 231 S C 1.130 175.735 174.600 0.009 0.000 1.085 231 S CA -0.035 58.172 58.200 0.011 0.000 1.732 231 S CB -0.598 62.609 63.200 0.012 0.000 0.999 231 S HN 2.302 nan 8.310 nan 0.000 0.742 232 L N 0.219 121.447 121.223 0.008 0.000 3.762 232 L HA -0.091 4.249 4.340 -0.000 0.000 0.460 232 L C 0.126 177.000 176.870 0.006 0.000 1.255 232 L CA 0.489 55.333 54.840 0.006 0.000 0.783 232 L CB -2.783 39.279 42.059 0.005 0.000 1.600 232 L HN 0.556 nan 8.230 nan 0.000 0.862 233 L N 1.037 122.264 121.223 0.007 0.000 2.483 233 L HA 0.670 5.010 4.340 -0.000 0.000 0.276 233 L C -0.814 176.059 176.870 0.005 0.000 1.213 233 L CA -0.660 54.184 54.840 0.006 0.000 0.843 233 L CB 0.462 42.525 42.059 0.007 0.000 1.107 233 L HN 0.531 nan 8.230 nan 0.000 0.487 234 P HA 0.093 nan 4.420 nan 0.000 0.245 234 P C -0.395 176.907 177.300 0.004 0.000 1.123 234 P CA 0.822 63.924 63.100 0.004 0.000 0.853 234 P CB -0.675 31.027 31.700 0.004 0.000 0.786 235 T N 0.000 114.556 114.554 0.004 0.000 3.816 235 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 235 T CA 0.000 62.102 62.100 0.004 0.000 1.349 235 T CB 0.000 68.870 68.868 0.004 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658