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 3ijd_1_A DATA FIRST_RESID 1 DATA SEQUENCE LLKQKILNRE SGIITYGITP PKKNNTEEKI KEISQKHIER ISGLDIDGLV DATA SEQUENCE IYDLQXXXXX XXXXXXXXFI ETIDPQIYSE NYLKDLKIPK IIYRCVGKYT DATA SEQUENCE PDEFRRLTRP VSGQDAFSVF VGAASXXXXV LLKLSDAYKI RQDVNPDLLL DATA SEQUENCE GGVAIPERHM KNTDEHLRII DKINKGCKYF ITQAVYNVEA AKDFLSDYYY DATA SEQUENCE YSKNNNLKMV PIIFTLTPCG STKTLEFMKW LGISIPRWLE NDLMNCEDIL DATA SEQUENCE NKSVSLSKSI FNELMEFCLE KGIPIGCNIE SVSVRKVEIE ASIALAKDIK DATA SEQUENCE YIM 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.864 176.870 -0.010 0.000 1.165 1 L CA 0.000 54.840 54.840 0.000 0.000 0.813 1 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 2 L N 0.731 121.929 121.223 -0.042 0.000 2.027 2 L HA 0.024 4.501 4.340 0.228 0.000 0.206 2 L C 2.440 179.319 176.870 0.015 0.000 1.074 2 L CA 3.291 58.069 54.840 -0.104 0.000 0.745 2 L CB -0.716 41.150 42.059 -0.320 0.000 0.898 2 L HN 0.659 nan 8.230 nan 0.000 0.433 3 K N -1.211 119.304 120.400 0.191 0.000 2.074 3 K HA -0.241 4.215 4.320 0.228 0.000 0.209 3 K C 2.144 178.805 176.600 0.102 0.000 1.048 3 K CA 1.790 58.231 56.287 0.257 0.000 0.926 3 K CB -0.076 32.561 32.500 0.228 0.000 0.713 3 K HN 0.410 nan 8.250 nan 0.000 0.444 4 Q N 0.626 120.464 119.800 0.063 0.000 2.049 4 Q HA -0.087 4.389 4.340 0.228 0.000 0.198 4 Q C 1.981 177.997 176.000 0.027 0.000 0.971 4 Q CA 1.369 57.194 55.803 0.036 0.000 0.833 4 Q CB -0.073 28.681 28.738 0.026 0.000 0.896 4 Q HN 0.320 nan 8.270 nan 0.000 0.434 5 K N 0.423 120.833 120.400 0.016 0.000 2.059 5 K HA -0.151 4.305 4.320 0.228 0.000 0.212 5 K C 2.188 178.797 176.600 0.015 0.000 1.050 5 K CA 1.377 57.669 56.287 0.009 0.000 0.927 5 K CB -0.259 32.233 32.500 -0.013 0.000 0.714 5 K HN 0.158 nan 8.250 nan 0.000 0.447 6 I N 0.842 121.415 120.570 0.005 0.000 2.226 6 I HA -0.285 4.022 4.170 0.228 0.000 0.245 6 I C 2.173 178.323 176.117 0.055 0.000 1.100 6 I CA 1.163 62.475 61.300 0.020 0.000 1.374 6 I CB -0.173 37.828 38.000 0.002 0.000 1.057 6 I HN 0.155 nan 8.210 nan 0.000 0.413 7 L N 0.339 121.590 121.223 0.047 0.000 2.156 7 L HA -0.115 4.361 4.340 0.228 0.000 0.208 7 L C 1.391 178.282 176.870 0.036 0.000 1.095 7 L CA 0.973 55.837 54.840 0.039 0.000 0.770 7 L CB -0.425 41.650 42.059 0.026 0.000 0.914 7 L HN 0.311 nan 8.230 nan 0.000 0.439 8 N N 0.715 119.436 118.700 0.034 0.000 2.322 8 N HA 0.044 4.921 4.740 0.228 0.000 0.194 8 N C -0.213 175.322 175.510 0.042 0.000 1.126 8 N CA -0.001 53.068 53.050 0.032 0.000 0.845 8 N CB 0.210 38.712 38.487 0.026 0.000 0.976 8 N HN 0.093 nan 8.380 nan 0.000 0.475 9 R N 0.573 121.106 120.500 0.055 0.000 3.264 9 R HA -0.182 4.294 4.340 0.228 0.000 0.251 9 R C -0.832 175.510 176.300 0.070 0.000 0.971 9 R CA 0.604 56.749 56.100 0.074 0.000 0.658 9 R CB -2.134 28.213 30.300 0.078 0.000 1.095 9 R HN 0.426 nan 8.270 nan 0.000 0.443 10 E N -0.095 120.141 120.200 0.060 0.000 2.248 10 E HA 0.361 4.847 4.350 0.228 0.000 0.272 10 E C 0.069 176.712 176.600 0.071 0.000 1.008 10 E CA -0.656 55.777 56.400 0.056 0.000 0.856 10 E CB 1.351 31.074 29.700 0.039 0.000 1.120 10 E HN 0.107 nan 8.360 nan 0.000 0.397 11 S N 0.005 115.750 115.700 0.075 0.000 2.596 11 S HA 0.362 4.969 4.470 0.228 0.000 0.260 11 S C 1.016 175.666 174.600 0.083 0.000 1.336 11 S CA 0.653 58.909 58.200 0.093 0.000 0.993 11 S CB 0.727 63.978 63.200 0.085 0.000 0.923 11 S HN 0.853 nan 8.310 nan 0.000 0.567 12 G N 0.306 109.172 108.800 0.111 0.000 2.175 12 G HA2 -0.210 3.886 3.960 0.228 0.000 0.244 12 G HA3 -0.210 3.886 3.960 0.228 0.000 0.244 12 G C 0.098 175.040 174.900 0.070 0.000 0.982 12 G CA -0.142 45.015 45.100 0.095 0.000 0.641 12 G HN 0.597 nan 8.290 nan 0.000 0.527 13 I N 0.913 121.520 120.570 0.061 0.000 2.648 13 I HA 0.433 4.739 4.170 0.228 0.000 0.284 13 I C 0.602 176.735 176.117 0.027 0.000 1.153 13 I CA 0.209 61.519 61.300 0.016 0.000 1.426 13 I CB 1.007 38.996 38.000 -0.019 0.000 1.381 13 I HN 0.249 nan 8.210 nan 0.000 0.571 14 I N 6.181 126.748 120.570 -0.006 0.000 2.548 14 I HA 0.392 4.699 4.170 0.228 0.000 0.287 14 I C -0.418 175.690 176.117 -0.015 0.000 1.103 14 I CA 0.075 61.373 61.300 -0.005 0.000 1.049 14 I CB 1.657 39.657 38.000 0.001 0.000 1.232 14 I HN 0.706 nan 8.210 nan 0.000 0.429 15 T N 2.830 117.382 114.554 -0.003 0.000 2.916 15 T HA 0.504 4.991 4.350 0.228 0.000 0.292 15 T C -1.102 173.647 174.700 0.081 0.000 1.055 15 T CA -0.613 61.493 62.100 0.010 0.000 1.009 15 T CB 1.711 70.560 68.868 -0.031 0.000 1.118 15 T HN 0.470 nan 8.240 nan 0.000 0.497 16 Y N 0.100 120.374 120.300 -0.043 0.000 2.457 16 Y HA 0.676 5.375 4.550 0.249 0.000 0.333 16 Y C 0.113 175.994 175.900 -0.031 0.000 1.119 16 Y CA -0.301 57.786 58.100 -0.022 0.000 1.143 16 Y CB 1.891 40.342 38.460 -0.015 0.000 1.230 16 Y HN 1.155 nan 8.280 nan 0.000 0.469 17 G N 5.566 114.068 108.800 -0.497 0.000 2.707 17 G HA2 0.582 4.678 3.960 0.228 0.000 0.299 17 G HA3 0.582 4.678 3.960 0.228 0.000 0.299 17 G C -1.717 173.030 174.900 -0.255 0.000 1.442 17 G CA -0.765 44.166 45.100 -0.283 0.000 1.009 17 G HN 0.832 nan 8.290 nan 0.000 0.515 18 I N -1.115 119.397 120.570 -0.096 0.000 2.934 18 I HA 0.801 5.108 4.170 0.228 0.000 0.306 18 I C -0.673 175.491 176.117 0.078 0.000 1.110 18 I CA -0.973 60.300 61.300 -0.046 0.000 1.019 18 I CB 2.610 40.496 38.000 -0.190 0.000 1.227 18 I HN 0.259 nan 8.210 nan 0.000 0.434 19 T N 3.767 118.350 114.554 0.047 0.000 2.794 19 T HA 0.507 4.993 4.350 0.228 0.000 0.280 19 T C -2.509 172.115 174.700 -0.126 0.000 0.987 19 T CA -1.038 61.095 62.100 0.054 0.000 0.993 19 T CB 1.444 70.380 68.868 0.114 0.000 0.939 19 T HN 0.470 nan 8.240 nan 0.000 0.449 20 P HA 0.218 nan 4.420 nan 0.000 0.269 20 P C -2.364 174.690 177.300 -0.410 0.000 1.215 20 P CA -1.214 61.493 63.100 -0.656 0.000 0.780 20 P CB -0.314 30.996 31.700 -0.650 0.000 0.898 21 P HA 0.077 nan 4.420 nan 0.000 0.273 21 P C -0.319 176.868 177.300 -0.188 0.000 1.250 21 P CA -0.139 62.821 63.100 -0.233 0.000 0.793 21 P CB 0.492 32.081 31.700 -0.184 0.000 1.011 22 K N 0.582 120.902 120.400 -0.134 0.000 2.518 22 K HA -0.064 4.393 4.320 0.228 0.000 0.276 22 K C 1.543 178.099 176.600 -0.074 0.000 0.974 22 K CA 0.418 56.646 56.287 -0.099 0.000 0.986 22 K CB 0.257 32.708 32.500 -0.083 0.000 0.901 22 K HN 0.326 nan 8.250 nan 0.000 0.497 23 K N 1.997 122.374 120.400 -0.039 0.000 2.057 23 K HA -0.229 4.228 4.320 0.228 0.000 0.206 23 K C 2.377 178.985 176.600 0.012 0.000 1.050 23 K CA 1.685 57.972 56.287 0.000 0.000 0.935 23 K CB -0.430 32.090 32.500 0.035 0.000 0.715 23 K HN 0.752 nan 8.250 nan 0.000 0.439 24 N N 2.460 121.169 118.700 0.015 0.000 2.089 24 N HA -0.191 4.685 4.740 0.228 0.000 0.198 24 N C 0.831 176.346 175.510 0.008 0.000 1.017 24 N CA 1.763 54.825 53.050 0.019 0.000 0.880 24 N CB -1.113 37.385 38.487 0.018 0.000 1.042 24 N HN 0.246 nan 8.380 nan 0.000 0.446 25 N N 0.956 119.651 118.700 -0.008 0.000 2.345 25 N HA 0.030 4.906 4.740 0.228 0.000 0.243 25 N C 0.703 176.217 175.510 0.007 0.000 1.246 25 N CA 0.834 53.878 53.050 -0.009 0.000 0.863 25 N CB 0.323 38.794 38.487 -0.027 0.000 1.096 25 N HN 0.803 nan 8.380 nan 0.000 0.446 26 T N -2.114 112.446 114.554 0.011 0.000 2.855 26 T HA 0.078 4.565 4.350 0.228 0.000 0.322 26 T C 1.520 176.243 174.700 0.037 0.000 1.088 26 T CA 0.268 62.382 62.100 0.024 0.000 1.104 26 T CB 0.314 69.194 68.868 0.020 0.000 0.996 26 T HN 0.591 nan 8.240 nan 0.000 0.549 27 E N 0.580 120.814 120.200 0.056 0.000 2.265 27 E HA 0.004 4.490 4.350 0.228 0.000 0.196 27 E C 2.226 178.880 176.600 0.090 0.000 0.996 27 E CA 1.919 58.373 56.400 0.090 0.000 0.832 27 E CB -1.512 28.247 29.700 0.098 0.000 0.756 27 E HN 1.010 nan 8.360 nan 0.000 0.491 28 E N 0.764 120.999 120.200 0.059 0.000 2.122 28 E HA -0.011 4.476 4.350 0.228 0.000 0.190 28 E C 2.176 178.800 176.600 0.041 0.000 0.977 28 E CA 1.116 57.547 56.400 0.051 0.000 0.820 28 E CB -0.288 29.432 29.700 0.034 0.000 0.770 28 E HN 0.246 nan 8.360 nan 0.000 0.462 29 K N 0.327 120.742 120.400 0.024 0.000 2.063 29 K HA -0.005 4.452 4.320 0.228 0.000 0.208 29 K C 2.101 178.705 176.600 0.007 0.000 1.048 29 K CA 1.265 57.556 56.287 0.006 0.000 0.928 29 K CB -0.691 31.804 32.500 -0.007 0.000 0.713 29 K HN 0.527 nan 8.250 nan 0.000 0.442 30 I N 0.784 121.361 120.570 0.012 0.000 2.163 30 I HA -0.332 3.975 4.170 0.228 0.000 0.243 30 I C 2.183 178.332 176.117 0.054 0.000 1.085 30 I CA 1.461 62.754 61.300 -0.011 0.000 1.347 30 I CB -0.230 37.719 38.000 -0.085 0.000 1.044 30 I HN 0.149 nan 8.210 nan 0.000 0.408 31 K N 0.103 120.574 120.400 0.118 0.000 2.097 31 K HA -0.196 4.261 4.320 0.228 0.000 0.206 31 K C 2.139 178.792 176.600 0.089 0.000 1.049 31 K CA 1.015 57.396 56.287 0.157 0.000 0.933 31 K CB -0.134 32.458 32.500 0.152 0.000 0.717 31 K HN 0.226 nan 8.250 nan 0.000 0.442 32 E N 1.477 121.706 120.200 0.049 0.000 2.015 32 E HA -0.135 4.352 4.350 0.228 0.000 0.191 32 E C 1.998 178.592 176.600 -0.010 0.000 0.991 32 E CA 1.088 57.497 56.400 0.015 0.000 0.802 32 E CB -0.185 29.515 29.700 -0.000 0.000 0.759 32 E HN 0.222 nan 8.360 nan 0.000 0.447 33 I N 0.586 121.142 120.570 -0.023 0.000 2.113 33 I HA -0.341 3.966 4.170 0.228 0.000 0.242 33 I C 2.749 178.826 176.117 -0.066 0.000 1.064 33 I CA 1.599 62.846 61.300 -0.089 0.000 1.320 33 I CB -0.475 37.496 38.000 -0.048 0.000 1.028 33 I HN 0.077 nan 8.210 nan 0.000 0.406 34 S N -0.125 115.644 115.700 0.116 0.000 2.370 34 S HA -0.228 4.378 4.470 0.228 0.000 0.226 34 S C 2.078 176.754 174.600 0.127 0.000 1.033 34 S CA 1.389 59.722 58.200 0.223 0.000 1.011 34 S CB -0.131 63.191 63.200 0.203 0.000 0.852 34 S HN 0.367 nan 8.310 nan 0.000 0.457 35 Q N 0.743 120.585 119.800 0.070 0.000 2.167 35 Q HA -0.031 4.445 4.340 0.228 0.000 0.202 35 Q C 2.687 178.698 176.000 0.019 0.000 0.970 35 Q CA 1.865 57.694 55.803 0.043 0.000 0.855 35 Q CB -0.863 27.894 28.738 0.030 0.000 0.911 35 Q HN 0.770 nan 8.270 nan 0.000 0.438 36 K N 0.756 121.141 120.400 -0.026 0.000 2.026 36 K HA -0.174 4.283 4.320 0.228 0.000 0.208 36 K C 1.816 178.398 176.600 -0.030 0.000 1.048 36 K CA 1.595 57.844 56.287 -0.063 0.000 0.929 36 K CB -1.242 31.177 32.500 -0.135 0.000 0.713 36 K HN 0.359 nan 8.250 nan 0.000 0.439 37 H N 0.132 119.241 119.070 0.065 0.000 2.353 37 H HA -0.017 4.680 4.556 0.235 0.000 0.298 37 H C 2.249 177.598 175.328 0.036 0.000 1.103 37 H CA 1.756 57.853 56.048 0.081 0.000 1.293 37 H CB -0.269 29.582 29.762 0.149 0.000 1.372 37 H HN 0.410 nan 8.280 nan 0.000 0.501 38 I N 0.795 121.453 120.570 0.147 0.000 2.179 38 I HA -0.244 4.063 4.170 0.228 0.000 0.242 38 I C 2.975 179.109 176.117 0.028 0.000 1.088 38 I CA 1.647 62.989 61.300 0.068 0.000 1.357 38 I CB -0.380 37.647 38.000 0.046 0.000 1.051 38 I HN 0.377 nan 8.210 nan 0.000 0.409 39 E N 1.391 121.603 120.200 0.020 0.000 2.051 39 E HA -0.238 4.249 4.350 0.228 0.000 0.192 39 E C 2.225 178.816 176.600 -0.016 0.000 0.991 39 E CA 1.537 57.936 56.400 -0.001 0.000 0.799 39 E CB -0.704 28.994 29.700 -0.004 0.000 0.748 39 E HN 0.503 nan 8.360 nan 0.000 0.449 40 R N -0.507 119.984 120.500 -0.016 0.000 2.066 40 R HA 0.111 4.587 4.340 0.228 0.000 0.232 40 R C 2.634 178.869 176.300 -0.108 0.000 1.131 40 R CA 1.443 57.514 56.100 -0.049 0.000 0.955 40 R CB -0.424 29.855 30.300 -0.034 0.000 0.851 40 R HN 0.433 nan 8.270 nan 0.000 0.432 41 I N 1.314 121.818 120.570 -0.111 0.000 2.315 41 I HA -0.230 4.077 4.170 0.228 0.000 0.248 41 I C 2.414 178.462 176.117 -0.115 0.000 1.117 41 I CA 1.336 62.521 61.300 -0.191 0.000 1.404 41 I CB -0.316 37.610 38.000 -0.123 0.000 1.071 41 I HN 0.182 nan 8.210 nan 0.000 0.419 42 S N 0.783 116.447 115.700 -0.059 0.000 2.440 42 S HA -0.113 4.493 4.470 0.228 0.000 0.238 42 S C 1.999 176.571 174.600 -0.047 0.000 1.010 42 S CA 1.004 59.179 58.200 -0.042 0.000 0.972 42 S CB -1.081 62.105 63.200 -0.023 0.000 0.774 42 S HN 0.518 nan 8.310 nan 0.000 0.501 43 G N 0.664 109.429 108.800 -0.058 0.000 2.848 43 G HA2 0.318 4.415 3.960 0.228 0.000 0.208 43 G HA3 0.318 4.415 3.960 0.228 0.000 0.208 43 G C 0.398 175.262 174.900 -0.060 0.000 1.152 43 G CA -0.144 44.925 45.100 -0.052 0.000 0.789 43 G HN 0.444 nan 8.290 nan 0.000 0.531 44 L N -0.450 120.722 121.223 -0.084 0.000 2.400 44 L HA 0.410 4.886 4.340 0.228 0.000 0.264 44 L C -0.429 176.413 176.870 -0.046 0.000 1.061 44 L CA -0.917 53.876 54.840 -0.078 0.000 0.799 44 L CB 1.451 43.431 42.059 -0.132 0.000 1.240 44 L HN -0.109 nan 8.230 nan 0.000 0.461 45 D N 1.900 122.283 120.400 -0.028 0.000 2.485 45 D HA 0.366 5.143 4.640 0.228 0.000 0.256 45 D C -0.737 175.553 176.300 -0.017 0.000 1.141 45 D CA -0.315 53.674 54.000 -0.018 0.000 0.942 45 D CB 0.131 40.928 40.800 -0.005 0.000 1.003 45 D HN 0.377 nan 8.370 nan 0.000 0.507 46 I N -1.510 119.045 120.570 -0.025 0.000 2.797 46 I HA 0.544 4.850 4.170 0.228 0.000 0.307 46 I C 0.195 176.288 176.117 -0.040 0.000 1.033 46 I CA -0.827 60.460 61.300 -0.022 0.000 1.071 46 I CB 2.068 40.066 38.000 -0.004 0.000 1.255 46 I HN -0.241 nan 8.210 nan 0.000 0.445 47 D N 2.509 122.875 120.400 -0.055 0.000 2.323 47 D HA 0.247 5.024 4.640 0.228 0.000 0.209 47 D C 0.668 176.880 176.300 -0.147 0.000 0.973 47 D CA 0.822 54.767 54.000 -0.093 0.000 0.874 47 D CB 0.725 41.464 40.800 -0.102 0.000 0.930 47 D HN 0.858 nan 8.370 nan 0.000 0.521 48 G N -0.108 108.615 108.800 -0.128 0.000 2.466 48 G HA2 0.416 4.513 3.960 0.228 0.000 0.291 48 G HA3 0.416 4.513 3.960 0.228 0.000 0.291 48 G C -2.280 172.571 174.900 -0.082 0.000 1.460 48 G CA -0.784 44.215 45.100 -0.168 0.000 0.791 48 G HN 0.043 nan 8.290 nan 0.000 0.505 49 L N 1.208 122.389 121.223 -0.071 0.000 2.342 49 L HA 0.719 5.196 4.340 0.228 0.000 0.276 49 L C -0.328 176.516 176.870 -0.043 0.000 0.997 49 L CA -0.727 54.109 54.840 -0.007 0.000 0.838 49 L CB 1.706 43.779 42.059 0.023 0.000 1.224 49 L HN 0.418 nan 8.230 nan 0.000 0.416 50 V N 6.527 126.389 119.914 -0.087 0.000 2.614 50 V HA 0.339 4.595 4.120 0.228 0.000 0.291 50 V C 0.256 176.197 176.094 -0.254 0.000 1.049 50 V CA 0.047 62.238 62.300 -0.182 0.000 1.038 50 V CB 1.266 32.877 31.823 -0.354 0.000 0.980 50 V HN 0.589 nan 8.190 nan 0.000 0.481 51 I N 5.259 125.718 120.570 -0.184 0.000 2.439 51 I HA 0.387 4.694 4.170 0.228 0.000 0.285 51 I C -0.856 175.175 176.117 -0.144 0.000 1.021 51 I CA -0.552 60.680 61.300 -0.113 0.000 1.091 51 I CB 1.382 39.428 38.000 0.076 0.000 1.242 51 I HN 0.455 nan 8.210 nan 0.000 0.439 52 Y N 3.527 123.771 120.300 -0.093 0.000 2.326 52 Y HA 0.367 5.006 4.550 0.149 0.000 0.324 52 Y C 0.206 176.121 175.900 0.025 0.000 1.291 52 Y CA -0.025 57.968 58.100 -0.178 0.000 1.348 52 Y CB 0.737 39.046 38.460 -0.251 0.000 1.294 52 Y HN 0.443 nan 8.280 nan 0.000 0.525 53 D N 0.790 121.359 120.400 0.281 0.000 2.646 53 D HA 0.553 5.329 4.640 0.228 0.000 0.245 53 D C -1.491 174.910 176.300 0.168 0.000 1.099 53 D CA -0.364 53.778 54.000 0.237 0.000 0.849 53 D CB 1.125 42.107 40.800 0.305 0.000 1.448 53 D HN 0.409 nan 8.370 nan 0.000 0.489 54 L N 1.464 122.757 121.223 0.117 0.000 2.323 54 L HA 0.867 5.344 4.340 0.228 0.000 0.265 54 L C 0.566 177.459 176.870 0.039 0.000 1.012 54 L CA -0.719 54.159 54.840 0.063 0.000 0.820 54 L CB 1.513 43.676 42.059 0.174 0.000 1.334 54 L HN 0.501 nan 8.230 nan 0.000 0.427 70 I N 4.330 124.367 120.570 -0.888 0.000 2.466 70 I HA 0.455 4.762 4.170 0.228 0.000 0.279 70 I C -0.399 175.258 176.117 -0.767 0.000 1.033 70 I CA -0.320 60.606 61.300 -0.622 0.000 1.123 70 I CB 1.158 38.935 38.000 -0.372 0.000 1.237 70 I HN 0.800 nan 8.210 nan 0.000 0.460 71 E N 4.122 123.960 120.200 -0.604 0.000 2.155 71 E HA 0.624 5.111 4.350 0.228 0.000 0.264 71 E C -0.035 176.490 176.600 -0.125 0.000 0.886 71 E CA -0.784 55.434 56.400 -0.304 0.000 0.752 71 E CB 1.491 31.125 29.700 -0.111 0.000 1.133 71 E HN 0.629 nan 8.360 nan 0.000 0.414 72 T N -1.021 113.492 114.554 -0.068 0.000 2.944 72 T HA 0.701 5.188 4.350 0.228 0.000 0.284 72 T C 0.646 175.328 174.700 -0.029 0.000 1.010 72 T CA -0.693 61.371 62.100 -0.060 0.000 1.025 72 T CB 0.463 69.301 68.868 -0.049 0.000 1.079 72 T HN 0.495 nan 8.240 nan 0.000 0.516 73 I N 2.065 122.594 120.570 -0.069 0.000 2.815 73 I HA -0.008 4.298 4.170 0.228 0.000 0.291 73 I C 1.248 177.404 176.117 0.065 0.000 1.209 73 I CA -0.065 61.236 61.300 0.001 0.000 1.431 73 I CB 0.210 38.193 38.000 -0.028 0.000 1.351 73 I HN 0.760 nan 8.210 nan 0.000 0.585 74 D N 9.007 129.487 120.400 0.133 0.000 2.533 74 D HA -0.044 4.733 4.640 0.228 0.000 0.236 74 D C -1.518 174.898 176.300 0.194 0.000 1.137 74 D CA -1.036 53.066 54.000 0.171 0.000 0.867 74 D CB 1.368 42.276 40.800 0.179 0.000 1.170 74 D HN 0.265 nan 8.370 nan 0.000 0.474 75 P HA -0.198 nan 4.420 nan 0.000 0.215 75 P C 1.264 178.690 177.300 0.211 0.000 1.153 75 P CA 1.395 64.617 63.100 0.204 0.000 0.853 75 P CB 0.245 32.059 31.700 0.189 0.000 0.788 76 Q N 0.290 120.186 119.800 0.161 0.000 2.083 76 Q HA -0.080 4.397 4.340 0.228 0.000 0.198 76 Q C 2.219 178.302 176.000 0.138 0.000 0.969 76 Q CA 1.354 57.230 55.803 0.121 0.000 0.838 76 Q CB -1.125 27.651 28.738 0.063 0.000 0.900 76 Q HN 0.159 nan 8.270 nan 0.000 0.436 77 I N -0.187 120.484 120.570 0.168 0.000 2.226 77 I HA -0.257 4.049 4.170 0.228 0.000 0.245 77 I C 1.959 178.261 176.117 0.308 0.000 1.100 77 I CA 1.231 62.648 61.300 0.196 0.000 1.374 77 I CB -0.408 37.718 38.000 0.209 0.000 1.057 77 I HN 0.281 nan 8.210 nan 0.000 0.413 78 Y N 1.130 121.562 120.300 0.219 0.000 2.181 78 Y HA -0.306 4.378 4.550 0.223 0.000 0.288 78 Y C 2.953 178.998 175.900 0.242 0.000 1.146 78 Y CA 1.672 59.936 58.100 0.273 0.000 1.164 78 Y CB -0.497 38.030 38.460 0.111 0.000 0.982 78 Y HN 0.095 nan 8.280 nan 0.000 0.515 79 S N -0.439 115.350 115.700 0.149 0.000 2.353 79 S HA -0.232 4.374 4.470 0.228 0.000 0.222 79 S C 1.974 176.574 174.600 0.002 0.000 1.035 79 S CA 1.957 60.181 58.200 0.040 0.000 1.025 79 S CB -0.324 62.926 63.200 0.084 0.000 0.902 79 S HN 0.668 nan 8.310 nan 0.000 0.440 80 E N 0.045 120.262 120.200 0.029 0.000 2.051 80 E HA 0.021 4.507 4.350 0.228 0.000 0.189 80 E C 1.635 178.196 176.600 -0.066 0.000 0.979 80 E CA 1.096 57.491 56.400 -0.009 0.000 0.803 80 E CB -0.050 29.653 29.700 0.005 0.000 0.761 80 E HN 0.494 nan 8.360 nan 0.000 0.451 81 N N -1.103 117.540 118.700 -0.096 0.000 2.373 81 N HA 0.012 4.889 4.740 0.228 0.000 0.181 81 N C 0.385 175.543 175.510 -0.588 0.000 1.082 81 N CA 0.605 53.470 53.050 -0.309 0.000 0.885 81 N CB 0.382 38.666 38.487 -0.340 0.000 0.977 81 N HN 0.181 nan 8.380 nan 0.000 0.462 82 Y N -1.110 119.099 120.300 -0.151 0.000 2.512 82 Y HA 0.390 5.076 4.550 0.227 0.000 0.268 82 Y C 0.844 176.588 175.900 -0.260 0.000 1.102 82 Y CA -0.016 57.945 58.100 -0.232 0.000 1.261 82 Y CB 0.806 39.026 38.460 -0.400 0.000 1.250 82 Y HN -0.117 nan 8.280 nan 0.000 0.506 83 L N -0.003 121.140 121.223 -0.134 0.000 3.066 83 L HA 0.312 4.788 4.340 0.228 0.000 0.265 83 L C 1.871 178.708 176.870 -0.056 0.000 1.232 83 L CA 0.152 54.927 54.840 -0.109 0.000 1.031 83 L CB -0.031 41.938 42.059 -0.150 0.000 1.379 83 L HN 0.066 nan 8.230 nan 0.000 0.563 84 K N -0.320 120.049 120.400 -0.052 0.000 2.211 84 K HA -0.189 4.267 4.320 0.228 0.000 0.204 84 K C 1.390 177.976 176.600 -0.024 0.000 1.047 84 K CA 1.874 58.141 56.287 -0.034 0.000 0.935 84 K CB -0.506 31.971 32.500 -0.039 0.000 0.728 84 K HN 0.264 nan 8.250 nan 0.000 0.452 85 D N -0.162 120.225 120.400 -0.022 0.000 2.263 85 D HA -0.004 4.773 4.640 0.228 0.000 0.208 85 D C 0.293 176.586 176.300 -0.011 0.000 0.971 85 D CA 0.358 54.350 54.000 -0.014 0.000 0.867 85 D CB -0.099 40.696 40.800 -0.009 0.000 0.929 85 D HN 0.415 nan 8.370 nan 0.000 0.492 86 L N 1.769 122.986 121.223 -0.011 0.000 2.325 86 L HA 0.079 4.556 4.340 0.228 0.000 0.284 86 L C 0.637 177.500 176.870 -0.011 0.000 1.089 86 L CA -0.156 54.678 54.840 -0.010 0.000 0.836 86 L CB 0.647 42.702 42.059 -0.007 0.000 1.184 86 L HN -0.407 nan 8.230 nan 0.000 0.444 87 K N 7.197 127.590 120.400 -0.012 0.000 2.518 87 K HA 0.381 4.838 4.320 0.228 0.000 0.244 87 K C -0.462 176.129 176.600 -0.015 0.000 1.232 87 K CA 0.004 56.285 56.287 -0.010 0.000 1.189 87 K CB -0.095 32.400 32.500 -0.008 0.000 1.737 87 K HN 0.548 nan 8.250 nan 0.000 0.333 88 I N -2.530 118.029 120.570 -0.019 0.000 2.894 88 I HA 0.535 4.841 4.170 0.228 0.000 0.302 88 I C -2.823 173.268 176.117 -0.044 0.000 1.188 88 I CA -3.038 58.240 61.300 -0.037 0.000 1.014 88 I CB 2.123 40.093 38.000 -0.051 0.000 1.242 88 I HN -0.125 nan 8.210 nan 0.000 0.430 89 P HA 0.190 nan 4.420 nan 0.000 0.267 89 P C -1.287 175.932 177.300 -0.135 0.000 1.200 89 P CA -0.021 63.012 63.100 -0.112 0.000 0.772 89 P CB 0.384 31.858 31.700 -0.377 0.000 0.855 90 K N 2.005 122.384 120.400 -0.035 0.000 2.244 90 K HA 0.493 4.950 4.320 0.228 0.000 0.260 90 K C -0.319 176.308 176.600 0.045 0.000 0.951 90 K CA -0.279 56.004 56.287 -0.006 0.000 0.826 90 K CB 1.079 33.607 32.500 0.047 0.000 1.108 90 K HN 0.350 nan 8.250 nan 0.000 0.433 91 I N 4.595 125.179 120.570 0.023 0.000 2.301 91 I HA 0.206 4.512 4.170 0.228 0.000 0.292 91 I C -0.375 175.856 176.117 0.189 0.000 1.046 91 I CA -0.613 60.767 61.300 0.133 0.000 1.282 91 I CB 0.476 38.540 38.000 0.106 0.000 1.409 91 I HN 0.331 nan 8.210 nan 0.000 0.484 92 I N 7.420 128.114 120.570 0.206 0.000 2.304 92 I HA 0.212 4.518 4.170 0.228 0.000 0.291 92 I C 0.050 176.317 176.117 0.250 0.000 1.018 92 I CA -0.472 60.952 61.300 0.206 0.000 1.260 92 I CB 0.231 38.321 38.000 0.150 0.000 1.390 92 I HN 0.406 nan 8.210 nan 0.000 0.475 93 Y N 6.203 126.558 120.300 0.091 0.000 2.304 93 Y HA 0.327 4.944 4.550 0.112 0.000 0.327 93 Y C 0.768 176.772 175.900 0.174 0.000 1.209 93 Y CA -0.315 57.869 58.100 0.140 0.000 1.299 93 Y CB 0.914 39.453 38.460 0.132 0.000 1.249 93 Y HN 0.343 nan 8.280 nan 0.000 0.519 94 R N 2.257 122.923 120.500 0.277 0.000 2.500 94 R HA 0.265 4.741 4.340 0.228 0.000 0.299 94 R C -1.786 174.678 176.300 0.273 0.000 1.038 94 R CA -0.652 55.610 56.100 0.269 0.000 0.903 94 R CB 1.067 31.411 30.300 0.074 0.000 1.177 94 R HN 0.674 nan 8.270 nan 0.000 0.455 95 C N 3.763 123.253 119.300 0.316 0.000 2.305 95 C HA 0.027 4.624 4.460 0.228 0.000 0.378 95 C C 2.560 177.641 174.990 0.151 0.000 1.047 95 C CA -0.606 58.506 59.018 0.157 0.000 1.385 95 C CB -1.401 26.381 27.740 0.070 0.000 1.825 95 C HN 0.718 nan 8.230 nan 0.000 0.508 96 V N 2.589 122.546 119.914 0.071 0.000 2.469 96 V HA -0.068 4.189 4.120 0.228 0.000 0.251 96 V C 2.185 178.249 176.094 -0.049 0.000 1.064 96 V CA 2.454 64.752 62.300 -0.002 0.000 1.066 96 V CB -1.251 30.256 31.823 -0.526 0.000 0.667 96 V HN 0.760 nan 8.190 nan 0.000 0.461 97 G N -0.238 108.497 108.800 -0.109 0.000 2.501 97 G HA2 -0.225 3.871 3.960 0.228 0.000 0.220 97 G HA3 -0.225 3.871 3.960 0.228 0.000 0.220 97 G C 1.580 176.391 174.900 -0.149 0.000 1.114 97 G CA 0.871 45.899 45.100 -0.120 0.000 0.757 97 G HN 0.586 nan 8.290 nan 0.000 0.559 98 K N -0.926 119.310 120.400 -0.273 0.000 2.366 98 K HA 0.079 4.536 4.320 0.228 0.000 0.198 98 K C -0.329 175.975 176.600 -0.495 0.000 1.044 98 K CA 0.204 56.217 56.287 -0.456 0.000 0.973 98 K CB 0.054 32.105 32.500 -0.748 0.000 0.767 98 K HN 0.449 nan 8.250 nan 0.000 0.475 99 Y N 0.809 121.115 120.300 0.010 0.000 2.341 99 Y HA 0.107 4.791 4.550 0.223 0.000 0.337 99 Y C 0.695 176.605 175.900 0.015 0.000 1.014 99 Y CA -1.302 56.828 58.100 0.050 0.000 1.111 99 Y CB 1.178 39.734 38.460 0.161 0.000 1.194 99 Y HN -0.077 nan 8.280 nan 0.000 0.462 100 T N -0.126 114.525 114.554 0.161 0.000 2.856 100 T HA 0.082 4.568 4.350 0.228 0.000 0.306 100 T C -1.986 172.789 174.700 0.124 0.000 1.062 100 T CA -1.507 60.651 62.100 0.096 0.000 1.083 100 T CB 1.070 69.982 68.868 0.073 0.000 0.984 100 T HN 0.385 nan 8.240 nan 0.000 0.542 101 P HA -0.004 nan 4.420 nan 0.000 0.222 101 P C 0.924 178.293 177.300 0.115 0.000 1.147 101 P CA 0.762 63.909 63.100 0.079 0.000 0.790 101 P CB 0.098 31.817 31.700 0.032 0.000 0.780 102 D N -0.630 119.825 120.400 0.091 0.000 2.183 102 D HA -0.069 4.708 4.640 0.228 0.000 0.205 102 D C 1.819 178.165 176.300 0.076 0.000 0.962 102 D CA 0.829 54.873 54.000 0.074 0.000 0.849 102 D CB -0.197 40.633 40.800 0.051 0.000 0.978 102 D HN 0.244 nan 8.370 nan 0.000 0.488 103 E N 0.006 120.268 120.200 0.103 0.000 2.085 103 E HA -0.165 4.321 4.350 0.228 0.000 0.194 103 E C 1.779 178.404 176.600 0.041 0.000 0.994 103 E CA 0.652 57.109 56.400 0.094 0.000 0.801 103 E CB -0.126 29.681 29.700 0.178 0.000 0.743 103 E HN 0.176 nan 8.360 nan 0.000 0.453 104 F N 1.253 121.171 119.950 -0.053 0.000 2.146 104 F HA -0.108 4.551 4.527 0.222 0.000 0.298 104 F C 2.225 177.961 175.800 -0.106 0.000 1.096 104 F CA 1.334 59.248 58.000 -0.145 0.000 1.275 104 F CB 0.103 39.023 39.000 -0.133 0.000 1.008 104 F HN -0.174 nan 8.300 nan 0.000 0.480 105 R N -0.318 120.232 120.500 0.084 0.000 2.083 105 R HA -0.207 4.269 4.340 0.228 0.000 0.237 105 R C 2.468 178.730 176.300 -0.064 0.000 1.137 105 R CA 1.767 57.878 56.100 0.019 0.000 0.951 105 R CB -0.498 29.833 30.300 0.051 0.000 0.851 105 R HN 0.244 nan 8.270 nan 0.000 0.434 106 R N 0.925 121.390 120.500 -0.059 0.000 2.070 106 R HA -0.112 4.365 4.340 0.228 0.000 0.233 106 R C 2.299 178.521 176.300 -0.130 0.000 1.137 106 R CA 1.426 57.485 56.100 -0.069 0.000 0.945 106 R CB -0.323 29.955 30.300 -0.038 0.000 0.845 106 R HN 0.185 nan 8.270 nan 0.000 0.430 107 L N -0.047 121.046 121.223 -0.218 0.000 2.191 107 L HA -0.137 4.340 4.340 0.228 0.000 0.212 107 L C 2.026 178.712 176.870 -0.307 0.000 1.103 107 L CA 1.404 56.071 54.840 -0.289 0.000 0.769 107 L CB -0.201 41.591 42.059 -0.445 0.000 0.908 107 L HN 0.250 nan 8.230 nan 0.000 0.438 108 T N -1.394 112.948 114.554 -0.353 0.000 3.113 108 T HA 0.050 4.536 4.350 0.228 0.000 0.256 108 T C 0.876 175.509 174.700 -0.112 0.000 1.131 108 T CA -0.178 61.775 62.100 -0.245 0.000 1.074 108 T CB -0.113 68.608 68.868 -0.244 0.000 0.944 108 T HN 0.110 nan 8.240 nan 0.000 0.516 109 R N 2.810 123.252 120.500 -0.096 0.000 2.640 109 R HA 0.126 4.602 4.340 0.228 0.000 0.270 109 R C -2.455 173.814 176.300 -0.051 0.000 1.024 109 R CA -1.260 54.806 56.100 -0.055 0.000 1.085 109 R CB -0.463 29.809 30.300 -0.046 0.000 0.963 109 R HN 0.219 nan 8.270 nan 0.000 0.426 110 P HA 0.163 nan 4.420 nan 0.000 0.277 110 P C -0.637 176.643 177.300 -0.034 0.000 1.240 110 P CA -0.342 62.734 63.100 -0.040 0.000 0.798 110 P CB 0.848 32.526 31.700 -0.036 0.000 0.979 111 V N 1.475 121.369 119.914 -0.034 0.000 2.495 111 V HA 0.248 4.504 4.120 0.228 0.000 0.298 111 V C 0.676 176.756 176.094 -0.024 0.000 1.031 111 V CA -0.693 61.592 62.300 -0.026 0.000 0.871 111 V CB 1.518 33.327 31.823 -0.024 0.000 0.988 111 V HN 0.686 nan 8.190 nan 0.000 0.432 112 S N 3.732 119.420 115.700 -0.019 0.000 2.525 112 S HA 0.405 5.011 4.470 0.228 0.000 0.285 112 S C 1.208 175.799 174.600 -0.015 0.000 1.283 112 S CA 0.823 59.013 58.200 -0.017 0.000 1.072 112 S CB -0.042 63.150 63.200 -0.014 0.000 0.867 112 S HN 2.134 nan 8.310 nan 0.000 0.492 113 G N 3.441 112.231 108.800 -0.016 0.000 2.147 113 G HA2 -0.200 3.896 3.960 0.228 0.000 0.244 113 G HA3 -0.200 3.896 3.960 0.228 0.000 0.244 113 G C -0.326 174.568 174.900 -0.010 0.000 1.005 113 G CA 0.454 45.547 45.100 -0.012 0.000 0.713 113 G HN 1.220 nan 8.290 nan 0.000 0.515 114 Q N -0.653 119.138 119.800 -0.016 0.000 2.353 114 Q HA 0.656 5.132 4.340 0.228 0.000 0.275 114 Q C -1.323 174.656 176.000 -0.035 0.000 1.029 114 Q CA -1.201 54.595 55.803 -0.011 0.000 0.848 114 Q CB 1.700 30.438 28.738 -0.000 0.000 1.390 114 Q HN 0.035 nan 8.270 nan 0.000 0.401 115 D N 0.791 121.167 120.400 -0.040 0.000 2.398 115 D HA 0.649 5.426 4.640 0.228 0.000 0.247 115 D C -0.767 175.449 176.300 -0.140 0.000 1.227 115 D CA 0.034 53.954 54.000 -0.134 0.000 0.980 115 D CB 1.403 42.093 40.800 -0.182 0.000 1.106 115 D HN 0.703 nan 8.370 nan 0.000 0.493 116 A N 0.601 123.235 122.820 -0.310 0.000 2.437 116 A HA 0.579 5.036 4.320 0.228 0.000 0.293 116 A C -1.576 175.791 177.584 -0.361 0.000 1.038 116 A CA -0.662 51.260 52.037 -0.193 0.000 0.708 116 A CB 0.676 19.615 19.000 -0.102 0.000 1.251 116 A HN 0.340 nan 8.150 nan 0.000 0.409 117 F N 1.311 121.278 119.950 0.029 0.000 2.507 117 F HA 0.792 5.459 4.527 0.232 0.000 0.325 117 F C 0.642 176.487 175.800 0.074 0.000 1.116 117 F CA -0.291 57.746 58.000 0.062 0.000 0.930 117 F CB 2.616 41.646 39.000 0.049 0.000 1.146 117 F HN 0.566 nan 8.300 nan 0.000 0.447 118 S N 1.844 117.684 115.700 0.234 0.000 2.537 118 S HA 0.783 5.389 4.470 0.228 0.000 0.270 118 S C -1.969 172.621 174.600 -0.016 0.000 1.142 118 S CA -0.579 57.709 58.200 0.147 0.000 0.870 118 S CB 1.555 64.876 63.200 0.202 0.000 1.112 118 S HN 0.347 nan 8.310 nan 0.000 0.466 119 V N 4.746 124.594 119.914 -0.110 0.000 2.407 119 V HA 0.561 4.818 4.120 0.228 0.000 0.291 119 V C -1.134 174.959 176.094 -0.001 0.000 1.018 119 V CA -0.633 61.467 62.300 -0.332 0.000 0.842 119 V CB 1.061 32.322 31.823 -0.935 0.000 0.996 119 V HN 0.782 nan 8.190 nan 0.000 0.426 120 F N 4.300 124.156 119.950 -0.156 0.000 2.420 120 F HA 0.536 5.196 4.527 0.221 0.000 0.352 120 F C 0.270 176.009 175.800 -0.103 0.000 1.108 120 F CA -1.063 56.886 58.000 -0.085 0.000 1.162 120 F CB 1.457 40.372 39.000 -0.142 0.000 1.118 120 F HN 0.146 nan 8.300 nan 0.000 0.510 121 V N 3.499 123.482 119.914 0.115 0.000 2.448 121 V HA 0.683 4.940 4.120 0.228 0.000 0.295 121 V C 0.561 176.662 176.094 0.012 0.000 1.025 121 V CA -0.902 61.447 62.300 0.082 0.000 0.859 121 V CB 1.173 33.088 31.823 0.152 0.000 0.988 121 V HN 0.878 nan 8.190 nan 0.000 0.431 122 G N 2.611 111.405 108.800 -0.010 0.000 2.508 122 G HA2 0.588 4.684 3.960 0.228 0.000 0.278 122 G HA3 0.588 4.684 3.960 0.228 0.000 0.278 122 G C 0.056 174.929 174.900 -0.046 0.000 1.389 122 G CA -0.124 44.946 45.100 -0.050 0.000 1.050 122 G HN 1.101 nan 8.290 nan 0.000 0.522 123 A N -0.945 121.842 122.820 -0.056 0.000 2.409 123 A HA 0.565 5.022 4.320 0.228 0.000 0.262 123 A C 1.548 179.094 177.584 -0.064 0.000 1.113 123 A CA 0.527 52.526 52.037 -0.062 0.000 0.790 123 A CB 0.654 19.618 19.000 -0.059 0.000 1.046 123 A HN 1.528 nan 8.150 nan 0.000 0.496 124 A N 2.686 125.453 122.820 -0.089 0.000 1.972 124 A HA 0.098 4.555 4.320 0.228 0.000 0.219 124 A C 1.523 179.059 177.584 -0.081 0.000 1.169 124 A CA 1.842 53.816 52.037 -0.105 0.000 0.635 124 A CB -0.503 18.394 19.000 -0.172 0.000 0.810 124 A HN 0.793 nan 8.150 nan 0.000 0.446 131 L N 2.852 124.040 121.223 -0.057 0.000 2.599 131 L HA 0.485 4.962 4.340 0.228 0.000 0.230 131 L C 0.212 177.048 176.870 -0.057 0.000 1.141 131 L CA 0.997 55.810 54.840 -0.044 0.000 0.877 131 L CB 0.394 42.434 42.059 -0.032 0.000 1.009 131 L HN 0.678 nan 8.230 nan 0.000 0.447 132 L N -0.366 120.802 121.223 -0.090 0.000 2.705 132 L HA 0.339 4.816 4.340 0.228 0.000 0.260 132 L C -1.027 175.741 176.870 -0.170 0.000 0.921 132 L CA -0.498 54.259 54.840 -0.138 0.000 0.948 132 L CB 1.345 43.284 42.059 -0.200 0.000 1.427 132 L HN -0.113 nan 8.230 nan 0.000 0.432 133 K N 3.086 123.395 120.400 -0.151 0.000 2.098 133 K HA 0.358 4.815 4.320 0.228 0.000 0.257 133 K C 0.558 177.041 176.600 -0.195 0.000 0.999 133 K CA -0.684 55.522 56.287 -0.136 0.000 0.924 133 K CB 1.333 33.785 32.500 -0.080 0.000 1.028 133 K HN 0.609 nan 8.250 nan 0.000 0.466 134 L N 1.977 123.095 121.223 -0.175 0.000 2.056 134 L HA -0.187 4.290 4.340 0.228 0.000 0.207 134 L C 2.147 178.886 176.870 -0.217 0.000 1.078 134 L CA 1.932 56.613 54.840 -0.265 0.000 0.749 134 L CB -0.722 41.220 42.059 -0.195 0.000 0.901 134 L HN 0.861 nan 8.230 nan 0.000 0.433 135 S N -1.113 114.577 115.700 -0.016 0.000 2.365 135 S HA -0.241 4.366 4.470 0.228 0.000 0.225 135 S C 1.742 176.389 174.600 0.080 0.000 1.039 135 S CA 1.458 59.729 58.200 0.118 0.000 1.033 135 S CB -0.956 62.294 63.200 0.084 0.000 0.887 135 S HN 0.522 nan 8.310 nan 0.000 0.447 136 D N 2.507 122.897 120.400 -0.016 0.000 2.097 136 D HA 0.048 4.824 4.640 0.228 0.000 0.195 136 D C 2.362 178.630 176.300 -0.054 0.000 0.989 136 D CA 1.479 55.461 54.000 -0.029 0.000 0.827 136 D CB -0.821 39.937 40.800 -0.069 0.000 0.966 136 D HN 0.560 nan 8.370 nan 0.000 0.456 137 A N 0.296 122.985 122.820 -0.219 0.000 1.940 137 A HA -0.220 4.236 4.320 0.228 0.000 0.219 137 A C 2.005 179.702 177.584 0.189 0.000 1.176 137 A CA 1.143 52.973 52.037 -0.345 0.000 0.631 137 A CB -0.932 17.535 19.000 -0.889 0.000 0.814 137 A HN 0.196 nan 8.150 nan 0.000 0.446 138 Y N -0.201 120.226 120.300 0.210 0.000 2.200 138 Y HA -0.106 4.576 4.550 0.219 0.000 0.290 138 Y C 2.466 178.453 175.900 0.145 0.000 1.137 138 Y CA 1.435 59.660 58.100 0.208 0.000 1.163 138 Y CB -0.217 38.303 38.460 0.099 0.000 0.988 138 Y HN 0.156 nan 8.280 nan 0.000 0.518 139 K N 0.614 121.169 120.400 0.257 0.000 2.062 139 K HA -0.068 4.389 4.320 0.228 0.000 0.205 139 K C 2.054 178.752 176.600 0.163 0.000 1.051 139 K CA 0.825 57.210 56.287 0.164 0.000 0.941 139 K CB -0.574 31.991 32.500 0.108 0.000 0.719 139 K HN 0.322 nan 8.250 nan 0.000 0.440 140 I N 0.838 121.517 120.570 0.181 0.000 2.145 140 I HA -0.368 3.938 4.170 0.228 0.000 0.244 140 I C 2.764 179.024 176.117 0.239 0.000 1.075 140 I CA 1.462 62.886 61.300 0.205 0.000 1.332 140 I CB -0.307 37.848 38.000 0.258 0.000 1.033 140 I HN 0.230 nan 8.210 nan 0.000 0.410 141 R N 0.863 121.573 120.500 0.350 0.000 2.083 141 R HA -0.247 4.230 4.340 0.228 0.000 0.237 141 R C 2.290 178.677 176.300 0.144 0.000 1.137 141 R CA 1.872 58.142 56.100 0.284 0.000 0.951 141 R CB -0.253 30.262 30.300 0.359 0.000 0.851 141 R HN 0.424 nan 8.270 nan 0.000 0.434 142 Q N 0.099 119.977 119.800 0.130 0.000 2.135 142 Q HA -0.199 4.278 4.340 0.228 0.000 0.204 142 Q C 1.602 177.635 176.000 0.055 0.000 0.981 142 Q CA 2.133 57.977 55.803 0.068 0.000 0.856 142 Q CB -0.062 28.712 28.738 0.060 0.000 0.902 142 Q HN 0.407 nan 8.270 nan 0.000 0.425 143 D N -1.010 119.432 120.400 0.070 0.000 2.092 143 D HA -0.143 4.633 4.640 0.228 0.000 0.193 143 D C 1.607 177.932 176.300 0.042 0.000 0.994 143 D CA 1.321 55.353 54.000 0.054 0.000 0.828 143 D CB 0.195 41.033 40.800 0.063 0.000 0.963 143 D HN 0.038 nan 8.370 nan 0.000 0.450 144 V N -0.721 119.223 119.914 0.051 0.000 3.085 144 V HA 0.128 4.385 4.120 0.228 0.000 0.245 144 V C 0.470 176.573 176.094 0.014 0.000 1.114 144 V CA 0.393 62.712 62.300 0.030 0.000 1.108 144 V CB 0.113 31.956 31.823 0.032 0.000 0.798 144 V HN 0.139 nan 8.190 nan 0.000 0.471 145 N N -0.374 118.338 118.700 0.020 0.000 2.751 145 N HA 0.258 5.135 4.740 0.228 0.000 0.234 145 N C -2.406 173.096 175.510 -0.013 0.000 1.403 145 N CA -1.212 51.835 53.050 -0.005 0.000 0.747 145 N CB 1.577 40.054 38.487 -0.017 0.000 1.326 145 N HN -0.033 nan 8.380 nan 0.000 0.532 146 P HA -0.063 nan 4.420 nan 0.000 0.222 146 P C 0.199 177.469 177.300 -0.050 0.000 1.142 146 P CA 1.178 64.262 63.100 -0.027 0.000 0.788 146 P CB 0.393 32.081 31.700 -0.020 0.000 0.767 147 D N -1.884 118.480 120.400 -0.059 0.000 2.360 147 D HA 0.030 4.807 4.640 0.228 0.000 0.210 147 D C 0.623 176.848 176.300 -0.125 0.000 1.047 147 D CA -0.057 53.892 54.000 -0.084 0.000 0.854 147 D CB -0.213 40.540 40.800 -0.079 0.000 0.936 147 D HN 0.083 nan 8.370 nan 0.000 0.514 148 L N 1.698 122.853 121.223 -0.112 0.000 2.534 148 L HA 0.039 4.515 4.340 0.228 0.000 0.271 148 L C -0.373 176.401 176.870 -0.160 0.000 1.178 148 L CA -0.029 54.728 54.840 -0.138 0.000 0.907 148 L CB -0.081 41.927 42.059 -0.084 0.000 1.164 148 L HN -0.124 nan 8.230 nan 0.000 0.482 149 L N 6.685 127.783 121.223 -0.208 0.000 2.454 149 L HA 0.181 4.658 4.340 0.228 0.000 0.284 149 L C -0.144 176.745 176.870 0.032 0.000 1.139 149 L CA 0.076 54.867 54.840 -0.081 0.000 0.911 149 L CB 0.371 42.331 42.059 -0.164 0.000 1.262 149 L HN 0.554 nan 8.230 nan 0.000 0.453 150 L N 3.367 124.497 121.223 -0.155 0.000 2.312 150 L HA 0.783 5.260 4.340 0.228 0.000 0.281 150 L C 0.410 176.819 176.870 -0.770 0.000 1.070 150 L CA 0.228 54.826 54.840 -0.402 0.000 0.805 150 L CB 1.267 43.045 42.059 -0.468 0.000 1.174 150 L HN 0.416 nan 8.230 nan 0.000 0.434 151 G N 2.429 110.625 108.800 -1.006 0.000 2.511 151 G HA2 0.699 4.796 3.960 0.228 0.000 0.318 151 G HA3 0.699 4.796 3.960 0.228 0.000 0.318 151 G C -0.898 173.564 174.900 -0.730 0.000 1.210 151 G CA -0.385 43.840 45.100 -1.457 0.000 0.969 151 G HN 0.953 nan 8.290 nan 0.000 0.484 152 G N -1.303 107.103 108.800 -0.657 0.000 2.473 152 G HA2 0.537 4.633 3.960 0.228 0.000 0.321 152 G HA3 0.537 4.633 3.960 0.228 0.000 0.321 152 G C -0.953 174.039 174.900 0.154 0.000 1.200 152 G CA -0.489 44.570 45.100 -0.068 0.000 0.963 152 G HN 0.687 nan 8.290 nan 0.000 0.483 153 V N 0.539 120.554 119.914 0.168 0.000 2.498 153 V HA 0.600 4.856 4.120 0.228 0.000 0.279 153 V C 0.639 176.801 176.094 0.114 0.000 1.048 153 V CA -0.199 62.194 62.300 0.155 0.000 0.967 153 V CB 0.982 32.889 31.823 0.140 0.000 0.988 153 V HN 1.034 nan 8.190 nan 0.000 0.473 154 A N 6.121 128.949 122.820 0.013 0.000 2.365 154 A HA 0.900 5.357 4.320 0.228 0.000 0.318 154 A C -0.748 176.691 177.584 -0.242 0.000 1.091 154 A CA -0.569 51.344 52.037 -0.207 0.000 0.763 154 A CB 1.057 19.821 19.000 -0.393 0.000 1.248 154 A HN 0.758 nan 8.150 nan 0.000 0.442 155 I N 3.187 123.582 120.570 -0.292 0.000 2.563 155 I HA 0.253 4.560 4.170 0.228 0.000 0.276 155 I C -2.077 173.898 176.117 -0.238 0.000 1.074 155 I CA -1.649 59.535 61.300 -0.192 0.000 1.124 155 I CB 2.157 40.102 38.000 -0.092 0.000 1.225 155 I HN 0.400 nan 8.210 nan 0.000 0.482 156 P HA -0.179 nan 4.420 nan 0.000 0.216 156 P C 1.396 178.692 177.300 -0.008 0.000 1.150 156 P CA 1.214 64.182 63.100 -0.219 0.000 0.843 156 P CB 0.338 31.985 31.700 -0.089 0.000 0.787 157 E N -0.577 119.623 120.200 -0.000 0.000 2.118 157 E HA -0.214 4.273 4.350 0.228 0.000 0.195 157 E C 2.107 178.732 176.600 0.041 0.000 0.992 157 E CA 1.009 57.428 56.400 0.032 0.000 0.804 157 E CB -0.384 29.329 29.700 0.020 0.000 0.741 157 E HN 0.199 nan 8.360 nan 0.000 0.458 158 R N -0.438 120.076 120.500 0.024 0.000 2.189 158 R HA -0.138 4.339 4.340 0.228 0.000 0.223 158 R C 2.134 178.481 176.300 0.079 0.000 1.092 158 R CA 1.096 57.214 56.100 0.030 0.000 0.989 158 R CB -0.205 30.098 30.300 0.003 0.000 0.876 158 R HN 0.157 nan 8.270 nan 0.000 0.457 159 H N -0.745 118.335 119.070 0.017 0.000 2.491 159 H HA -0.044 4.650 4.556 0.231 0.000 0.290 159 H C 1.399 176.765 175.328 0.064 0.000 1.050 159 H CA 1.441 57.534 56.048 0.075 0.000 1.309 159 H CB 0.218 30.063 29.762 0.138 0.000 1.392 159 H HN 0.088 nan 8.280 nan 0.000 0.554 160 M N 0.294 119.939 119.600 0.076 0.000 2.296 160 M HA -0.014 4.602 4.480 0.228 0.000 0.265 160 M C 2.381 178.668 176.300 -0.021 0.000 1.064 160 M CA 1.723 57.037 55.300 0.024 0.000 1.109 160 M CB -0.598 32.030 32.600 0.047 0.000 1.396 160 M HN 0.460 nan 8.290 nan 0.000 0.430 161 K N -0.578 119.810 120.400 -0.019 0.000 2.137 161 K HA 0.094 4.551 4.320 0.228 0.000 0.202 161 K C 1.564 178.143 176.600 -0.035 0.000 1.052 161 K CA 1.383 57.658 56.287 -0.020 0.000 0.961 161 K CB -0.373 32.123 32.500 -0.007 0.000 0.741 161 K HN 0.511 nan 8.250 nan 0.000 0.452 162 N N -1.222 117.441 118.700 -0.061 0.000 2.081 162 N HA 0.018 4.894 4.740 0.228 0.000 0.230 162 N C -0.919 174.527 175.510 -0.107 0.000 1.351 162 N CA 0.783 53.797 53.050 -0.060 0.000 0.840 162 N CB 1.323 39.795 38.487 -0.025 0.000 1.189 162 N HN 0.302 nan 8.380 nan 0.000 0.503 163 T N 1.856 116.242 114.554 -0.279 0.000 4.039 163 T HA -0.151 4.336 4.350 0.228 0.000 0.352 163 T C -0.131 174.497 174.700 -0.119 0.000 0.756 163 T CA 1.597 63.368 62.100 -0.549 0.000 1.923 163 T CB -1.282 67.433 68.868 -0.255 0.000 1.848 163 T HN 0.541 nan 8.240 nan 0.000 0.835 164 D N -1.471 118.967 120.400 0.064 0.000 2.594 164 D HA 0.245 5.021 4.640 0.228 0.000 0.256 164 D C 0.935 177.401 176.300 0.276 0.000 1.393 164 D CA -0.261 53.874 54.000 0.226 0.000 0.797 164 D CB 0.119 40.944 40.800 0.042 0.000 1.110 164 D HN 0.296 nan 8.370 nan 0.000 0.495 165 E N 1.026 121.572 120.200 0.578 0.000 2.152 165 E HA -0.207 4.279 4.350 0.228 0.000 0.192 165 E C 1.833 178.674 176.600 0.401 0.000 0.983 165 E CA 1.670 58.310 56.400 0.400 0.000 0.818 165 E CB -0.448 29.468 29.700 0.359 0.000 0.758 165 E HN 0.705 nan 8.360 nan 0.000 0.467 166 H N -0.772 118.476 119.070 0.296 0.000 2.352 166 H HA -0.099 4.592 4.556 0.225 0.000 0.299 166 H C 1.982 177.273 175.328 -0.062 0.000 1.097 166 H CA 1.499 57.573 56.048 0.044 0.000 1.311 166 H CB -0.427 29.334 29.762 -0.002 0.000 1.377 166 H HN 0.168 nan 8.280 nan 0.000 0.504 167 L N 0.017 120.880 121.223 -0.600 0.000 2.141 167 L HA -0.054 4.422 4.340 0.228 0.000 0.209 167 L C 3.037 179.766 176.870 -0.235 0.000 1.094 167 L CA 1.097 55.603 54.840 -0.555 0.000 0.763 167 L CB -0.375 41.360 42.059 -0.540 0.000 0.908 167 L HN 0.277 nan 8.230 nan 0.000 0.437 168 R N 1.059 121.486 120.500 -0.122 0.000 2.092 168 R HA -0.154 4.322 4.340 0.228 0.000 0.231 168 R C 2.367 178.611 176.300 -0.094 0.000 1.119 168 R CA 1.634 57.694 56.100 -0.067 0.000 0.970 168 R CB -0.230 30.058 30.300 -0.020 0.000 0.864 168 R HN 0.506 nan 8.270 nan 0.000 0.440 169 I N -2.034 118.427 120.570 -0.181 0.000 2.617 169 I HA -0.098 4.209 4.170 0.228 0.000 0.256 169 I C 1.699 177.709 176.117 -0.179 0.000 1.167 169 I CA 0.862 61.921 61.300 -0.401 0.000 1.469 169 I CB -0.108 37.290 38.000 -1.002 0.000 1.098 169 I HN 0.009 nan 8.210 nan 0.000 0.436 170 I N 2.015 122.526 120.570 -0.099 0.000 2.202 170 I HA -0.238 4.068 4.170 0.228 0.000 0.242 170 I C 2.236 178.358 176.117 0.008 0.000 1.091 170 I CA 1.902 63.209 61.300 0.012 0.000 1.368 170 I CB -1.169 36.821 38.000 -0.017 0.000 1.058 170 I HN 0.370 nan 8.210 nan 0.000 0.410 171 D N 1.128 121.506 120.400 -0.037 0.000 2.182 171 D HA -0.201 4.575 4.640 0.228 0.000 0.201 171 D C 2.157 178.426 176.300 -0.051 0.000 0.986 171 D CA 1.445 55.426 54.000 -0.032 0.000 0.847 171 D CB 0.148 40.929 40.800 -0.032 0.000 0.942 171 D HN 0.217 nan 8.370 nan 0.000 0.467 172 K N -0.391 119.999 120.400 -0.018 0.000 2.103 172 K HA -0.010 4.446 4.320 0.228 0.000 0.204 172 K C 2.275 178.843 176.600 -0.053 0.000 1.052 172 K CA 0.697 56.948 56.287 -0.060 0.000 0.945 172 K CB 0.008 32.623 32.500 0.191 0.000 0.722 172 K HN 0.251 nan 8.250 nan 0.000 0.443 173 I N 2.008 122.659 120.570 0.135 0.000 2.127 173 I HA -0.336 3.970 4.170 0.228 0.000 0.241 173 I C 1.682 177.782 176.117 -0.028 0.000 1.075 173 I CA 1.148 62.499 61.300 0.085 0.000 1.334 173 I CB -0.424 37.688 38.000 0.185 0.000 1.040 173 I HN 0.187 nan 8.210 nan 0.000 0.405 174 N N 1.153 119.840 118.700 -0.022 0.000 2.258 174 N HA -0.186 4.690 4.740 0.228 0.000 0.187 174 N C 1.354 176.805 175.510 -0.098 0.000 1.012 174 N CA 1.286 54.311 53.050 -0.041 0.000 0.870 174 N CB -0.273 38.201 38.487 -0.021 0.000 0.977 174 N HN 0.435 nan 8.380 nan 0.000 0.434 175 K N -0.591 119.693 120.400 -0.194 0.000 2.417 175 K HA 0.196 4.653 4.320 0.228 0.000 0.196 175 K C 0.759 177.151 176.600 -0.347 0.000 1.023 175 K CA 0.321 56.428 56.287 -0.301 0.000 1.122 175 K CB 0.578 32.766 32.500 -0.520 0.000 0.850 175 K HN 0.259 nan 8.250 nan 0.000 0.521 176 G N 0.513 109.159 108.800 -0.256 0.000 2.336 176 G HA2 -0.204 3.893 3.960 0.228 0.000 0.194 176 G HA3 -0.204 3.893 3.960 0.228 0.000 0.194 176 G C 0.236 174.978 174.900 -0.264 0.000 0.999 176 G CA -0.650 44.317 45.100 -0.223 0.000 0.669 176 G HN 0.280 nan 8.290 nan 0.000 0.482 177 C N 1.433 120.532 119.300 -0.335 0.000 2.637 177 C HA 0.526 5.122 4.460 0.228 0.000 0.418 177 C C 1.556 176.322 174.990 -0.373 0.000 1.319 177 C CA 0.555 59.299 59.018 -0.458 0.000 1.949 177 C CB 0.814 28.193 27.740 -0.602 0.000 2.639 177 C HN 0.503 nan 8.230 nan 0.000 0.594 178 K N 1.040 121.199 120.400 -0.401 0.000 2.402 178 K HA 0.203 4.660 4.320 0.228 0.000 0.204 178 K C -0.740 175.850 176.600 -0.016 0.000 1.056 178 K CA 0.161 56.375 56.287 -0.122 0.000 1.069 178 K CB 0.557 33.073 32.500 0.026 0.000 0.888 178 K HN 0.849 nan 8.250 nan 0.000 0.546 179 Y N -2.872 117.156 120.300 -0.454 0.000 2.713 179 Y HA 0.551 5.206 4.550 0.176 0.000 0.335 179 Y C -1.420 174.004 175.900 -0.793 0.000 1.222 179 Y CA -2.075 55.798 58.100 -0.379 0.000 1.061 179 Y CB 0.640 39.015 38.460 -0.142 0.000 1.314 179 Y HN -0.263 nan 8.280 nan 0.000 0.453 180 F N 1.622 121.624 119.950 0.086 0.000 2.556 180 F HA 0.713 5.362 4.527 0.203 0.000 0.314 180 F C -0.692 175.136 175.800 0.046 0.000 1.106 180 F CA -0.949 57.040 58.000 -0.018 0.000 0.911 180 F CB 2.181 41.138 39.000 -0.072 0.000 1.190 180 F HN 0.364 nan 8.300 nan 0.000 0.448 181 I N 2.309 123.003 120.570 0.206 0.000 2.362 181 I HA 0.288 4.594 4.170 0.228 0.000 0.289 181 I C 0.096 176.294 176.117 0.135 0.000 0.994 181 I CA -0.690 60.721 61.300 0.184 0.000 1.158 181 I CB 1.940 40.111 38.000 0.285 0.000 1.315 181 I HN 0.665 nan 8.210 nan 0.000 0.451 182 T N 2.669 117.239 114.554 0.026 0.000 2.899 182 T HA 0.278 4.764 4.350 0.228 0.000 0.295 182 T C 0.193 174.946 174.700 0.089 0.000 1.033 182 T CA -0.620 61.480 62.100 0.001 0.000 1.084 182 T CB 1.033 69.864 68.868 -0.062 0.000 0.979 182 T HN 0.532 nan 8.240 nan 0.000 0.532 183 Q N 0.689 120.526 119.800 0.061 0.000 2.584 183 Q HA 0.390 4.866 4.340 0.228 0.000 0.235 183 Q C 0.668 176.708 176.000 0.067 0.000 1.079 183 Q CA -0.396 55.438 55.803 0.052 0.000 0.977 183 Q CB 0.203 28.945 28.738 0.007 0.000 1.293 183 Q HN 1.003 nan 8.270 nan 0.000 0.553 184 A N 1.063 123.914 122.820 0.051 0.000 2.580 184 A HA 0.031 4.488 4.320 0.228 0.000 0.244 184 A C -0.193 177.427 177.584 0.060 0.000 1.045 184 A CA 0.092 52.162 52.037 0.055 0.000 0.761 184 A CB -0.098 18.964 19.000 0.103 0.000 0.962 184 A HN 0.413 nan 8.150 nan 0.000 0.512 185 V N 4.788 124.693 119.914 -0.015 0.000 2.383 185 V HA 0.476 4.733 4.120 0.228 0.000 0.275 185 V C -0.334 175.617 176.094 -0.237 0.000 1.036 185 V CA -0.010 62.279 62.300 -0.018 0.000 0.889 185 V CB 0.580 32.430 31.823 0.046 0.000 0.985 185 V HN 0.850 nan 8.190 nan 0.000 0.459 186 Y N 5.013 125.325 120.300 0.019 0.000 2.641 186 Y HA 0.469 5.159 4.550 0.233 0.000 0.248 186 Y C 0.663 176.573 175.900 0.017 0.000 1.170 186 Y CA -0.445 57.658 58.100 0.005 0.000 1.201 186 Y CB 0.778 39.219 38.460 -0.032 0.000 1.232 186 Y HN 0.684 nan 8.280 nan 0.000 0.537 187 N N -0.003 118.761 118.700 0.107 0.000 2.500 187 N HA 0.093 4.970 4.740 0.228 0.000 0.291 187 N C -0.037 175.484 175.510 0.018 0.000 1.092 187 N CA -0.164 52.936 53.050 0.083 0.000 0.890 187 N CB 1.772 40.309 38.487 0.085 0.000 1.466 187 N HN 0.009 nan 8.380 nan 0.000 0.507 188 V N 3.446 123.361 119.914 0.002 0.000 2.548 188 V HA -0.031 4.225 4.120 0.228 0.000 0.249 188 V C 1.953 178.002 176.094 -0.075 0.000 1.055 188 V CA 2.231 64.492 62.300 -0.064 0.000 1.065 188 V CB -0.293 31.497 31.823 -0.056 0.000 0.681 188 V HN 0.819 nan 8.190 nan 0.000 0.462 189 E N 0.012 120.196 120.200 -0.026 0.000 2.072 189 E HA -0.157 4.330 4.350 0.228 0.000 0.191 189 E C 2.169 178.765 176.600 -0.006 0.000 0.985 189 E CA 1.304 57.689 56.400 -0.025 0.000 0.801 189 E CB -0.318 29.388 29.700 0.009 0.000 0.750 189 E HN 0.643 nan 8.360 nan 0.000 0.452 190 A N 1.184 124.022 122.820 0.030 0.000 1.933 190 A HA -0.120 4.336 4.320 0.228 0.000 0.218 190 A C 2.368 179.997 177.584 0.076 0.000 1.175 190 A CA 1.875 53.956 52.037 0.074 0.000 0.628 190 A CB -0.755 18.291 19.000 0.075 0.000 0.814 190 A HN 0.430 nan 8.150 nan 0.000 0.444 191 A N -0.201 122.635 122.820 0.025 0.000 1.855 191 A HA -0.111 4.346 4.320 0.228 0.000 0.215 191 A C 2.109 179.693 177.584 0.000 0.000 1.191 191 A CA 1.658 53.730 52.037 0.058 0.000 0.613 191 A CB -0.433 18.489 19.000 -0.130 0.000 0.829 191 A HN 0.509 nan 8.150 nan 0.000 0.442 192 K N -0.320 119.956 120.400 -0.206 0.000 2.097 192 K HA -0.161 4.295 4.320 0.228 0.000 0.206 192 K C 1.518 177.940 176.600 -0.297 0.000 1.049 192 K CA 1.478 57.471 56.287 -0.490 0.000 0.933 192 K CB -0.276 31.835 32.500 -0.648 0.000 0.717 192 K HN 0.384 nan 8.250 nan 0.000 0.442 193 D N 0.495 120.847 120.400 -0.081 0.000 2.123 193 D HA -0.177 4.600 4.640 0.228 0.000 0.196 193 D C 1.589 177.883 176.300 -0.010 0.000 0.992 193 D CA 0.918 54.943 54.000 0.042 0.000 0.833 193 D CB -0.279 40.625 40.800 0.175 0.000 0.954 193 D HN 0.095 nan 8.370 nan 0.000 0.455 194 F N 1.297 121.081 119.950 -0.278 0.000 2.075 194 F HA -0.135 4.530 4.527 0.231 0.000 0.297 194 F C 2.091 177.808 175.800 -0.138 0.000 1.113 194 F CA 1.207 58.897 58.000 -0.516 0.000 1.218 194 F CB -0.530 38.283 39.000 -0.312 0.000 0.984 194 F HN -0.104 nan 8.300 nan 0.000 0.472 195 L N -0.472 120.689 121.223 -0.104 0.000 2.013 195 L HA -0.286 4.190 4.340 0.228 0.000 0.212 195 L C 2.822 179.779 176.870 0.145 0.000 1.073 195 L CA 1.698 56.536 54.840 -0.002 0.000 0.753 195 L CB -1.179 41.001 42.059 0.201 0.000 0.890 195 L HN 0.294 nan 8.230 nan 0.000 0.432 196 S N -0.213 115.591 115.700 0.173 0.000 2.359 196 S HA -0.249 4.358 4.470 0.228 0.000 0.222 196 S C 1.663 176.442 174.600 0.298 0.000 1.038 196 S CA 2.006 60.411 58.200 0.342 0.000 1.051 196 S CB -0.250 63.147 63.200 0.328 0.000 0.944 196 S HN 0.427 nan 8.310 nan 0.000 0.433 197 D N -0.788 119.662 120.400 0.083 0.000 2.219 197 D HA -0.056 4.720 4.640 0.228 0.000 0.205 197 D C 1.587 177.903 176.300 0.026 0.000 0.970 197 D CA 0.831 54.791 54.000 -0.067 0.000 0.851 197 D CB -0.363 40.156 40.800 -0.469 0.000 0.943 197 D HN 0.556 nan 8.370 nan 0.000 0.488 198 Y N 0.607 120.807 120.300 -0.167 0.000 2.133 198 Y HA -0.255 4.440 4.550 0.241 0.000 0.287 198 Y C 2.269 178.194 175.900 0.041 0.000 1.134 198 Y CA 1.192 59.224 58.100 -0.114 0.000 1.133 198 Y CB -0.894 37.288 38.460 -0.463 0.000 0.987 198 Y HN -0.017 nan 8.280 nan 0.000 0.502 199 Y N -0.434 119.746 120.300 -0.199 0.000 2.049 199 Y HA -0.375 4.309 4.550 0.225 0.000 0.277 199 Y C 2.209 177.956 175.900 -0.256 0.000 1.143 199 Y CA 2.426 60.333 58.100 -0.321 0.000 1.115 199 Y CB -1.187 37.082 38.460 -0.318 0.000 0.975 199 Y HN 0.152 nan 8.280 nan 0.000 0.487 200 Y N -1.167 119.145 120.300 0.020 0.000 2.207 200 Y HA -0.300 4.387 4.550 0.229 0.000 0.287 200 Y C 2.475 178.334 175.900 -0.067 0.000 1.156 200 Y CA 1.990 60.054 58.100 -0.060 0.000 1.182 200 Y CB -1.266 37.260 38.460 0.111 0.000 0.979 200 Y HN 0.401 nan 8.280 nan 0.000 0.521 201 Y N -0.160 120.180 120.300 0.066 0.000 2.242 201 Y HA -0.211 4.476 4.550 0.229 0.000 0.291 201 Y C 2.504 178.361 175.900 -0.073 0.000 1.137 201 Y CA 1.612 59.750 58.100 0.065 0.000 1.181 201 Y CB -0.312 38.284 38.460 0.226 0.000 0.989 201 Y HN -0.021 nan 8.280 nan 0.000 0.527 202 S N 0.247 115.913 115.700 -0.056 0.000 2.356 202 S HA -0.205 4.401 4.470 0.228 0.000 0.223 202 S C 1.961 176.389 174.600 -0.287 0.000 1.032 202 S CA 1.548 59.625 58.200 -0.206 0.000 1.005 202 S CB -0.336 62.618 63.200 -0.409 0.000 0.867 202 S HN 0.410 nan 8.310 nan 0.000 0.449 203 K N 1.261 121.427 120.400 -0.390 0.000 2.063 203 K HA -0.098 4.358 4.320 0.228 0.000 0.208 203 K C 1.504 177.966 176.600 -0.230 0.000 1.048 203 K CA 1.444 57.514 56.287 -0.362 0.000 0.928 203 K CB -0.110 32.081 32.500 -0.516 0.000 0.713 203 K HN 0.164 nan 8.250 nan 0.000 0.442 204 N N 0.839 119.413 118.700 -0.209 0.000 2.396 204 N HA -0.078 4.798 4.740 0.228 0.000 0.180 204 N C 0.518 175.887 175.510 -0.236 0.000 1.028 204 N CA 0.814 53.756 53.050 -0.181 0.000 0.893 204 N CB -0.046 38.349 38.487 -0.152 0.000 0.967 204 N HN 0.295 nan 8.380 nan 0.000 0.440 205 N N 0.830 119.335 118.700 -0.325 0.000 2.251 205 N HA 0.006 4.882 4.740 0.228 0.000 0.217 205 N C -0.422 174.981 175.510 -0.179 0.000 1.124 205 N CA -0.051 52.823 53.050 -0.292 0.000 0.843 205 N CB 0.253 38.468 38.487 -0.452 0.000 1.024 205 N HN 0.082 nan 8.380 nan 0.000 0.501 206 N N 0.884 119.487 118.700 -0.161 0.000 2.754 206 N HA -0.159 4.717 4.740 0.228 0.000 0.248 206 N C -1.224 174.228 175.510 -0.096 0.000 1.093 206 N CA 0.461 53.441 53.050 -0.116 0.000 0.699 206 N CB -1.435 37.000 38.487 -0.086 0.000 1.016 206 N HN 0.301 nan 8.380 nan 0.000 0.552 207 L N -0.138 121.017 121.223 -0.113 0.000 2.334 207 L HA 0.415 4.892 4.340 0.228 0.000 0.275 207 L C 1.094 177.917 176.870 -0.078 0.000 1.036 207 L CA -0.892 53.905 54.840 -0.072 0.000 0.807 207 L CB 1.275 43.309 42.059 -0.042 0.000 1.231 207 L HN 0.042 nan 8.230 nan 0.000 0.438 208 K N 1.789 122.170 120.400 -0.032 0.000 2.138 208 K HA 0.471 4.928 4.320 0.228 0.000 0.251 208 K C -0.605 176.001 176.600 0.010 0.000 1.015 208 K CA -0.312 55.966 56.287 -0.015 0.000 0.917 208 K CB 0.926 33.435 32.500 0.014 0.000 1.021 208 K HN 0.476 nan 8.250 nan 0.000 0.485 209 M N 1.837 121.459 119.600 0.037 0.000 2.472 209 M HA 0.249 4.866 4.480 0.228 0.000 0.331 209 M C -0.285 176.152 176.300 0.229 0.000 1.170 209 M CA -1.099 54.279 55.300 0.130 0.000 1.009 209 M CB 1.880 34.526 32.600 0.077 0.000 1.672 209 M HN 0.389 nan 8.290 nan 0.000 0.453 210 V N 0.198 120.330 119.914 0.364 0.000 2.966 210 V HA 0.669 4.926 4.120 0.228 0.000 0.317 210 V C -2.749 173.527 176.094 0.305 0.000 1.070 210 V CA -2.356 60.120 62.300 0.294 0.000 1.008 210 V CB 0.783 32.772 31.823 0.277 0.000 1.070 210 V HN 0.616 nan 8.190 nan 0.000 0.457 211 P HA 0.280 nan 4.420 nan 0.000 0.267 211 P C -0.726 176.716 177.300 0.238 0.000 1.205 211 P CA 0.122 63.350 63.100 0.213 0.000 0.765 211 P CB 0.144 31.937 31.700 0.155 0.000 0.828 212 I N 5.284 125.969 120.570 0.191 0.000 2.306 212 I HA 0.262 4.569 4.170 0.228 0.000 0.288 212 I C 0.462 176.571 176.117 -0.013 0.000 1.036 212 I CA -0.474 60.866 61.300 0.068 0.000 1.221 212 I CB 0.175 38.188 38.000 0.021 0.000 1.385 212 I HN 0.266 nan 8.210 nan 0.000 0.472 213 I N 6.687 127.246 120.570 -0.017 0.000 2.297 213 I HA 0.220 4.527 4.170 0.228 0.000 0.291 213 I C -0.304 175.774 176.117 -0.065 0.000 1.033 213 I CA -0.375 60.949 61.300 0.041 0.000 1.253 213 I CB 0.364 38.425 38.000 0.101 0.000 1.396 213 I HN 0.236 nan 8.210 nan 0.000 0.476 214 F N 4.223 124.304 119.950 0.218 0.000 2.420 214 F HA 0.233 4.909 4.527 0.249 0.000 0.352 214 F C 1.051 176.907 175.800 0.094 0.000 1.108 214 F CA -0.174 57.933 58.000 0.178 0.000 1.162 214 F CB 0.950 40.105 39.000 0.260 0.000 1.118 214 F HN 0.308 nan 8.300 nan 0.000 0.510 215 T N 5.730 120.422 114.554 0.231 0.000 2.817 215 T HA 0.526 5.012 4.350 0.228 0.000 0.293 215 T C -0.110 174.633 174.700 0.071 0.000 0.964 215 T CA -0.402 61.773 62.100 0.125 0.000 1.085 215 T CB 0.265 69.205 68.868 0.119 0.000 0.921 215 T HN 0.290 nan 8.240 nan 0.000 0.502 216 L N 3.244 124.467 121.223 0.000 0.000 2.346 216 L HA 0.601 5.078 4.340 0.228 0.000 0.276 216 L C -0.005 176.840 176.870 -0.042 0.000 1.006 216 L CA -0.839 53.963 54.840 -0.065 0.000 0.817 216 L CB 1.890 43.900 42.059 -0.083 0.000 1.272 216 L HN 0.566 nan 8.230 nan 0.000 0.421 217 T N 2.145 116.679 114.554 -0.033 0.000 2.985 217 T HA 0.351 4.837 4.350 0.228 0.000 0.315 217 T C -2.589 172.177 174.700 0.110 0.000 1.001 217 T CA -1.190 60.932 62.100 0.036 0.000 1.016 217 T CB 1.682 70.591 68.868 0.068 0.000 0.993 217 T HN 0.242 nan 8.240 nan 0.000 0.454 218 P HA 0.294 nan 4.420 nan 0.000 0.269 218 P C -0.611 176.754 177.300 0.109 0.000 1.215 218 P CA -0.513 62.655 63.100 0.113 0.000 0.780 218 P CB 0.483 32.228 31.700 0.076 0.000 0.898 219 C N 2.391 121.748 119.300 0.096 0.000 2.442 219 C HA 0.689 5.285 4.460 0.228 0.000 0.335 219 C C 1.056 176.050 174.990 0.007 0.000 1.134 219 C CA 0.146 59.184 59.018 0.033 0.000 1.344 219 C CB -0.311 27.413 27.740 -0.027 0.000 1.956 219 C HN 0.758 nan 8.230 nan 0.000 0.438 220 G N 3.245 112.048 108.800 0.006 0.000 3.441 220 G HA2 0.484 4.581 3.960 0.228 0.000 0.263 220 G HA3 0.484 4.581 3.960 0.228 0.000 0.263 220 G C 0.019 174.915 174.900 -0.008 0.000 1.014 220 G CA 0.664 45.765 45.100 0.002 0.000 0.833 220 G HN 1.276 nan 8.290 nan 0.000 0.514 221 S N -1.994 113.697 115.700 -0.015 0.000 2.611 221 S HA 0.419 5.026 4.470 0.228 0.000 0.268 221 S C 0.868 175.455 174.600 -0.020 0.000 1.156 221 S CA 0.370 58.559 58.200 -0.017 0.000 0.817 221 S CB 0.983 64.173 63.200 -0.017 0.000 1.122 221 S HN 0.325 nan 8.310 nan 0.000 0.466 222 T N -1.050 113.492 114.554 -0.020 0.000 2.904 222 T HA -0.022 4.465 4.350 0.228 0.000 0.267 222 T C 1.555 176.251 174.700 -0.007 0.000 1.059 222 T CA 1.370 63.459 62.100 -0.019 0.000 1.137 222 T CB -0.479 68.378 68.868 -0.018 0.000 0.879 222 T HN 0.598 nan 8.240 nan 0.000 0.467 223 K N 1.599 121.993 120.400 -0.010 0.000 1.978 223 K HA -0.096 4.360 4.320 0.228 0.000 0.214 223 K C 2.427 179.036 176.600 0.016 0.000 1.049 223 K CA 2.202 58.484 56.287 -0.009 0.000 0.939 223 K CB -1.174 31.306 32.500 -0.033 0.000 0.721 223 K HN 0.347 nan 8.250 nan 0.000 0.441 224 T N 1.597 116.153 114.554 0.003 0.000 2.649 224 T HA -0.223 4.264 4.350 0.228 0.000 0.268 224 T C 1.623 176.373 174.700 0.084 0.000 1.036 224 T CA 1.711 63.833 62.100 0.037 0.000 1.157 224 T CB -0.420 68.457 68.868 0.015 0.000 0.861 224 T HN 0.205 nan 8.240 nan 0.000 0.445 225 L N 1.242 122.484 121.223 0.033 0.000 2.056 225 L HA -0.005 4.471 4.340 0.228 0.000 0.207 225 L C 2.355 179.250 176.870 0.041 0.000 1.078 225 L CA 1.784 56.629 54.840 0.008 0.000 0.749 225 L CB -0.645 41.390 42.059 -0.041 0.000 0.901 225 L HN 0.089 nan 8.230 nan 0.000 0.433 226 E N -0.975 119.260 120.200 0.058 0.000 2.150 226 E HA -0.229 4.257 4.350 0.228 0.000 0.193 226 E C 2.102 178.795 176.600 0.154 0.000 0.985 226 E CA 1.102 57.547 56.400 0.075 0.000 0.814 226 E CB -0.378 29.351 29.700 0.047 0.000 0.752 226 E HN 0.519 nan 8.360 nan 0.000 0.466 227 F N 1.240 121.207 119.950 0.028 0.000 2.113 227 F HA -0.147 4.511 4.527 0.219 0.000 0.297 227 F C 2.368 178.253 175.800 0.142 0.000 1.103 227 F CA 1.316 59.371 58.000 0.092 0.000 1.248 227 F CB -0.218 38.798 39.000 0.027 0.000 0.999 227 F HN -0.083 nan 8.300 nan 0.000 0.475 228 M N 0.101 119.798 119.600 0.162 0.000 2.082 228 M HA -0.288 4.329 4.480 0.228 0.000 0.258 228 M C 2.095 178.376 176.300 -0.033 0.000 1.069 228 M CA 2.021 57.336 55.300 0.026 0.000 1.102 228 M CB -0.516 32.104 32.600 0.035 0.000 1.336 228 M HN 0.012 nan 8.290 nan 0.000 0.404 229 K N -1.003 119.400 120.400 0.005 0.000 2.057 229 K HA -0.229 4.228 4.320 0.228 0.000 0.207 229 K C 1.688 178.288 176.600 0.000 0.000 1.049 229 K CA 1.695 57.977 56.287 -0.007 0.000 0.931 229 K CB -0.395 32.112 32.500 0.012 0.000 0.714 229 K HN 0.421 nan 8.250 nan 0.000 0.440 230 W N 1.882 123.080 121.300 -0.171 0.000 2.342 230 W HA -0.139 4.660 4.660 0.231 0.000 0.297 230 W C 1.261 177.618 176.519 -0.271 0.000 1.213 230 W CA 1.219 58.435 57.345 -0.216 0.000 1.251 230 W CB -0.131 29.175 29.460 -0.257 0.000 1.136 230 W HN -0.062 nan 8.180 nan 0.000 0.526 231 L N 0.502 121.474 121.223 -0.418 0.000 2.465 231 L HA 0.126 4.603 4.340 0.228 0.000 0.224 231 L C 1.967 178.623 176.870 -0.356 0.000 1.145 231 L CA 1.015 55.533 54.840 -0.536 0.000 0.834 231 L CB -1.053 40.751 42.059 -0.424 0.000 0.944 231 L HN 0.315 nan 8.230 nan 0.000 0.451 232 G N 0.549 109.202 108.800 -0.244 0.000 2.134 232 G HA2 -0.238 3.859 3.960 0.228 0.000 0.209 232 G HA3 -0.238 3.859 3.960 0.228 0.000 0.209 232 G C 0.022 174.863 174.900 -0.100 0.000 0.993 232 G CA -0.400 44.605 45.100 -0.160 0.000 0.669 232 G HN 0.241 nan 8.290 nan 0.000 0.519 233 I N 1.688 122.205 120.570 -0.089 0.000 2.353 233 I HA 0.526 4.832 4.170 0.228 0.000 0.293 233 I C 0.436 176.525 176.117 -0.047 0.000 0.992 233 I CA -0.495 60.782 61.300 -0.039 0.000 1.268 233 I CB 1.859 39.852 38.000 -0.011 0.000 1.387 233 I HN 0.052 nan 8.210 nan 0.000 0.478 234 S N 6.265 121.940 115.700 -0.042 0.000 2.549 234 S HA 0.657 5.264 4.470 0.228 0.000 0.297 234 S C -0.224 174.272 174.600 -0.173 0.000 1.115 234 S CA -0.680 57.466 58.200 -0.089 0.000 1.059 234 S CB 1.506 64.668 63.200 -0.062 0.000 1.046 234 S HN 0.522 nan 8.310 nan 0.000 0.506 235 I N -0.185 120.195 120.570 -0.317 0.000 2.924 235 I HA 0.677 4.983 4.170 0.228 0.000 0.316 235 I C -2.739 173.153 176.117 -0.376 0.000 1.014 235 I CA -2.900 58.058 61.300 -0.570 0.000 1.106 235 I CB 0.504 38.018 38.000 -0.810 0.000 1.311 235 I HN 0.301 nan 8.210 nan 0.000 0.502 236 P HA 0.109 nan 4.420 nan 0.000 0.267 236 P C 0.143 177.211 177.300 -0.387 0.000 1.200 236 P CA -0.182 62.696 63.100 -0.369 0.000 0.772 236 P CB 0.604 31.931 31.700 -0.620 0.000 0.855 237 R N 3.404 123.806 120.500 -0.164 0.000 2.081 237 R HA -0.125 4.352 4.340 0.228 0.000 0.235 237 R C 2.003 178.280 176.300 -0.039 0.000 1.131 237 R CA 1.716 57.768 56.100 -0.080 0.000 0.960 237 R CB -0.540 29.766 30.300 0.011 0.000 0.856 237 R HN 0.728 nan 8.270 nan 0.000 0.436 238 W N 0.512 121.803 121.300 -0.014 0.000 2.338 238 W HA -0.225 4.573 4.660 0.230 0.000 0.304 238 W C 1.361 177.871 176.519 -0.014 0.000 1.212 238 W CA 0.332 57.672 57.345 -0.009 0.000 1.264 238 W CB -0.932 28.528 29.460 0.000 0.000 1.142 238 W HN 0.195 nan 8.180 nan 0.000 0.512 239 L N 1.601 122.394 121.223 -0.717 0.000 2.072 239 L HA -0.074 4.402 4.340 0.228 0.000 0.205 239 L C 2.813 179.501 176.870 -0.303 0.000 1.079 239 L CA 2.540 56.960 54.840 -0.699 0.000 0.752 239 L CB -1.141 40.239 42.059 -1.132 0.000 0.906 239 L HN 0.065 nan 8.230 nan 0.000 0.436 240 E N -0.626 119.402 120.200 -0.287 0.000 2.038 240 E HA -0.276 4.211 4.350 0.228 0.000 0.195 240 E C 1.905 178.456 176.600 -0.080 0.000 1.000 240 E CA 1.477 57.776 56.400 -0.168 0.000 0.803 240 E CB -0.030 29.578 29.700 -0.153 0.000 0.750 240 E HN 0.502 nan 8.360 nan 0.000 0.448 241 N N 1.273 119.950 118.700 -0.038 0.000 2.049 241 N HA -0.200 4.677 4.740 0.228 0.000 0.198 241 N C 1.408 176.932 175.510 0.023 0.000 1.030 241 N CA 1.717 54.775 53.050 0.014 0.000 0.870 241 N CB -0.623 37.900 38.487 0.060 0.000 1.045 241 N HN 0.254 nan 8.380 nan 0.000 0.434 242 D N 0.070 120.497 120.400 0.044 0.000 2.182 242 D HA -0.111 4.665 4.640 0.228 0.000 0.201 242 D C 2.010 178.319 176.300 0.016 0.000 0.986 242 D CA 0.373 54.405 54.000 0.053 0.000 0.847 242 D CB -0.291 40.569 40.800 0.099 0.000 0.942 242 D HN 0.166 nan 8.370 nan 0.000 0.467 243 L N 0.092 121.305 121.223 -0.017 0.000 2.044 243 L HA -0.076 4.400 4.340 0.228 0.000 0.205 243 L C 1.924 178.784 176.870 -0.016 0.000 1.075 243 L CA 1.355 56.180 54.840 -0.025 0.000 0.747 243 L CB -0.371 41.657 42.059 -0.053 0.000 0.903 243 L HN -0.091 nan 8.230 nan 0.000 0.435 244 M N -0.532 119.057 119.600 -0.018 0.000 2.358 244 M HA -0.097 4.520 4.480 0.228 0.000 0.264 244 M C 1.157 177.456 176.300 -0.002 0.000 1.064 244 M CA 0.959 56.253 55.300 -0.011 0.000 1.093 244 M CB -1.321 31.272 32.600 -0.012 0.000 1.401 244 M HN 0.342 nan 8.290 nan 0.000 0.440 245 N N -0.376 118.328 118.700 0.005 0.000 2.327 245 N HA 0.083 4.959 4.740 0.228 0.000 0.231 245 N C -0.075 175.442 175.510 0.011 0.000 1.130 245 N CA 0.090 53.146 53.050 0.011 0.000 0.845 245 N CB 0.105 38.603 38.487 0.019 0.000 1.073 245 N HN 0.360 nan 8.380 nan 0.000 0.496 246 C N 0.906 120.209 119.300 0.006 0.000 4.432 246 C HA -0.146 4.451 4.460 0.228 0.000 0.294 246 C C 0.579 175.575 174.990 0.010 0.000 1.398 246 C CA 0.245 59.266 59.018 0.005 0.000 1.988 246 C CB -2.604 25.139 27.740 0.004 0.000 1.251 246 C HN 0.451 nan 8.230 nan 0.000 0.791 247 E N 0.268 120.477 120.200 0.014 0.000 2.283 247 E HA 0.374 4.860 4.350 0.228 0.000 0.271 247 E C -0.043 176.567 176.600 0.016 0.000 1.031 247 E CA -0.535 55.877 56.400 0.021 0.000 0.868 247 E CB 0.817 30.538 29.700 0.035 0.000 1.094 247 E HN 0.432 nan 8.360 nan 0.000 0.401 248 D N 1.796 122.208 120.400 0.020 0.000 2.339 248 D HA 0.036 4.813 4.640 0.228 0.000 0.256 248 D C 0.622 176.937 176.300 0.026 0.000 1.214 248 D CA 0.015 54.026 54.000 0.018 0.000 0.877 248 D CB 0.359 41.171 40.800 0.020 0.000 1.111 248 D HN 0.452 nan 8.370 nan 0.000 0.478 249 I N 1.518 122.096 120.570 0.015 0.000 3.956 249 I HA 0.153 4.460 4.170 0.228 0.000 0.333 249 I C 1.445 177.577 176.117 0.025 0.000 1.302 249 I CA -0.428 60.881 61.300 0.015 0.000 1.122 249 I CB 0.064 38.044 38.000 -0.032 0.000 1.013 249 I HN 0.323 nan 8.210 nan 0.000 0.405 250 L N 2.231 123.470 121.223 0.026 0.000 2.012 250 L HA -0.158 4.319 4.340 0.228 0.000 0.210 250 L C 2.157 179.058 176.870 0.052 0.000 1.073 250 L CA 1.999 56.860 54.840 0.036 0.000 0.748 250 L CB -1.137 40.939 42.059 0.029 0.000 0.891 250 L HN 0.306 nan 8.230 nan 0.000 0.431 251 N N -0.431 118.300 118.700 0.052 0.000 2.244 251 N HA -0.167 4.709 4.740 0.228 0.000 0.183 251 N C 1.671 177.230 175.510 0.082 0.000 1.016 251 N CA 1.228 54.313 53.050 0.060 0.000 0.866 251 N CB -0.005 38.512 38.487 0.050 0.000 0.980 251 N HN 0.490 nan 8.380 nan 0.000 0.430 252 K N 0.486 120.943 120.400 0.096 0.000 2.148 252 K HA 0.053 4.509 4.320 0.228 0.000 0.204 252 K C 2.206 178.896 176.600 0.150 0.000 1.050 252 K CA 0.512 56.885 56.287 0.143 0.000 0.942 252 K CB 0.039 32.648 32.500 0.183 0.000 0.724 252 K HN -0.027 nan 8.250 nan 0.000 0.446 253 S N 0.642 116.412 115.700 0.117 0.000 2.353 253 S HA -0.144 4.463 4.470 0.228 0.000 0.222 253 S C 2.057 176.749 174.600 0.154 0.000 1.035 253 S CA 1.392 59.693 58.200 0.168 0.000 1.025 253 S CB -0.179 63.105 63.200 0.140 0.000 0.902 253 S HN 0.056 nan 8.310 nan 0.000 0.440 254 V N 0.934 120.912 119.914 0.105 0.000 2.270 254 V HA -0.131 4.125 4.120 0.228 0.000 0.245 254 V C 2.577 178.718 176.094 0.078 0.000 1.043 254 V CA 1.978 64.324 62.300 0.077 0.000 1.014 254 V CB -0.942 30.919 31.823 0.063 0.000 0.645 254 V HN 0.581 nan 8.190 nan 0.000 0.447 255 S N 0.031 115.786 115.700 0.092 0.000 2.359 255 S HA -0.227 4.379 4.470 0.228 0.000 0.224 255 S C 2.005 176.672 174.600 0.112 0.000 1.035 255 S CA 2.186 60.443 58.200 0.095 0.000 1.018 255 S CB -0.423 62.837 63.200 0.100 0.000 0.876 255 S HN 0.411 nan 8.310 nan 0.000 0.448 256 L N 1.608 122.923 121.223 0.153 0.000 2.083 256 L HA 0.046 4.523 4.340 0.228 0.000 0.209 256 L C 2.393 179.314 176.870 0.085 0.000 1.083 256 L CA 2.181 57.125 54.840 0.174 0.000 0.752 256 L CB -1.155 41.074 42.059 0.282 0.000 0.899 256 L HN 0.278 nan 8.230 nan 0.000 0.433 257 S N -0.455 115.264 115.700 0.031 0.000 2.368 257 S HA -0.197 4.409 4.470 0.228 0.000 0.225 257 S C 1.952 176.569 174.600 0.028 0.000 1.030 257 S CA 1.596 59.759 58.200 -0.062 0.000 0.999 257 S CB -0.202 62.941 63.200 -0.094 0.000 0.844 257 S HN 0.438 nan 8.310 nan 0.000 0.459 258 K N 0.968 121.407 120.400 0.064 0.000 2.025 258 K HA -0.016 4.441 4.320 0.228 0.000 0.207 258 K C 2.537 179.211 176.600 0.123 0.000 1.049 258 K CA 1.182 57.535 56.287 0.110 0.000 0.933 258 K CB -0.376 32.179 32.500 0.092 0.000 0.714 258 K HN 0.226 nan 8.250 nan 0.000 0.438 259 S N 0.987 116.740 115.700 0.088 0.000 2.368 259 S HA -0.207 4.400 4.470 0.228 0.000 0.226 259 S C 1.906 176.534 174.600 0.046 0.000 1.044 259 S CA 1.480 59.721 58.200 0.068 0.000 1.062 259 S CB -0.341 62.902 63.200 0.072 0.000 0.931 259 S HN 0.232 nan 8.310 nan 0.000 0.440 260 I N 0.051 120.643 120.570 0.037 0.000 2.127 260 I HA -0.156 4.151 4.170 0.228 0.000 0.241 260 I C 2.220 178.318 176.117 -0.031 0.000 1.075 260 I CA 1.853 63.142 61.300 -0.017 0.000 1.334 260 I CB -0.533 37.438 38.000 -0.049 0.000 1.040 260 I HN 0.362 nan 8.210 nan 0.000 0.405 261 F N 1.991 121.887 119.950 -0.091 0.000 2.171 261 F HA -0.231 4.433 4.527 0.228 0.000 0.300 261 F C 2.385 178.166 175.800 -0.032 0.000 1.090 261 F CA 1.602 59.557 58.000 -0.076 0.000 1.293 261 F CB -0.489 38.501 39.000 -0.016 0.000 1.013 261 F HN 0.074 nan 8.300 nan 0.000 0.486 262 N N 0.771 119.467 118.700 -0.007 0.000 2.069 262 N HA -0.204 4.672 4.740 0.228 0.000 0.191 262 N C 1.806 177.235 175.510 -0.135 0.000 1.031 262 N CA 1.870 54.879 53.050 -0.069 0.000 0.852 262 N CB -0.365 38.146 38.487 0.040 0.000 1.018 262 N HN 0.509 nan 8.380 nan 0.000 0.423 263 E N 0.490 120.631 120.200 -0.099 0.000 2.110 263 E HA -0.110 4.376 4.350 0.228 0.000 0.193 263 E C 2.112 178.639 176.600 -0.122 0.000 0.988 263 E CA 0.621 56.971 56.400 -0.083 0.000 0.804 263 E CB -0.038 29.626 29.700 -0.060 0.000 0.745 263 E HN 0.348 nan 8.360 nan 0.000 0.458 264 L N 0.269 121.342 121.223 -0.249 0.000 2.109 264 L HA -0.100 4.376 4.340 0.228 0.000 0.207 264 L C 2.652 179.388 176.870 -0.222 0.000 1.086 264 L CA 0.720 55.397 54.840 -0.272 0.000 0.760 264 L CB -0.298 41.456 42.059 -0.508 0.000 0.910 264 L HN 0.207 nan 8.230 nan 0.000 0.437 265 M N 0.607 119.942 119.600 -0.442 0.000 2.117 265 M HA -0.225 4.392 4.480 0.228 0.000 0.262 265 M C 2.510 178.729 176.300 -0.136 0.000 1.065 265 M CA 2.315 57.405 55.300 -0.351 0.000 1.114 265 M CB -0.193 32.106 32.600 -0.502 0.000 1.361 265 M HN 0.297 nan 8.290 nan 0.000 0.408 266 E N 0.258 120.399 120.200 -0.098 0.000 2.051 266 E HA -0.272 4.215 4.350 0.228 0.000 0.192 266 E C 1.644 178.233 176.600 -0.018 0.000 0.991 266 E CA 1.750 58.124 56.400 -0.043 0.000 0.799 266 E CB -1.589 28.098 29.700 -0.021 0.000 0.748 266 E HN 0.739 nan 8.360 nan 0.000 0.449 267 F N 0.240 120.119 119.950 -0.120 0.000 2.161 267 F HA -0.163 4.499 4.527 0.226 0.000 0.300 267 F C 2.413 178.139 175.800 -0.124 0.000 1.089 267 F CA 1.769 59.701 58.000 -0.114 0.000 1.282 267 F CB -0.308 38.630 39.000 -0.102 0.000 1.010 267 F HN 0.328 nan 8.300 nan 0.000 0.485 268 C N -0.511 118.809 119.300 0.034 0.000 2.475 268 C HA -0.025 4.572 4.460 0.228 0.000 0.279 268 C C 2.613 177.547 174.990 -0.094 0.000 1.322 268 C CA 0.386 59.401 59.018 -0.005 0.000 1.734 268 C CB -1.196 26.603 27.740 0.097 0.000 2.005 268 C HN 0.566 nan 8.230 nan 0.000 0.495 269 L N 1.421 122.592 121.223 -0.086 0.000 1.989 269 L HA -0.177 4.299 4.340 0.228 0.000 0.211 269 L C 2.562 179.347 176.870 -0.141 0.000 1.071 269 L CA 2.139 56.927 54.840 -0.087 0.000 0.749 269 L CB -0.854 41.166 42.059 -0.065 0.000 0.890 269 L HN 0.392 nan 8.230 nan 0.000 0.431 270 E N -0.580 119.499 120.200 -0.201 0.000 2.114 270 E HA -0.300 4.186 4.350 0.228 0.000 0.199 270 E C 1.637 178.046 176.600 -0.318 0.000 1.008 270 E CA 1.811 58.060 56.400 -0.252 0.000 0.810 270 E CB 0.009 29.518 29.700 -0.318 0.000 0.739 270 E HN 0.466 nan 8.360 nan 0.000 0.456 271 K N -1.438 118.695 120.400 -0.445 0.000 2.358 271 K HA 0.138 4.594 4.320 0.228 0.000 0.197 271 K C 0.502 176.968 176.600 -0.223 0.000 1.025 271 K CA 0.419 56.371 56.287 -0.557 0.000 1.104 271 K CB 1.051 32.835 32.500 -1.193 0.000 0.855 271 K HN 0.260 nan 8.250 nan 0.000 0.531 272 G N 2.437 111.162 108.800 -0.125 0.000 2.273 272 G HA2 -0.262 3.835 3.960 0.228 0.000 0.280 272 G HA3 -0.262 3.835 3.960 0.228 0.000 0.280 272 G C -0.095 174.828 174.900 0.038 0.000 1.047 272 G CA -0.038 45.051 45.100 -0.019 0.000 0.869 272 G HN 0.250 nan 8.290 nan 0.000 0.502 273 I N 1.932 122.522 120.570 0.033 0.000 2.352 273 I HA 0.290 4.596 4.170 0.228 0.000 0.290 273 I C -1.489 174.712 176.117 0.140 0.000 1.036 273 I CA -2.346 59.031 61.300 0.129 0.000 1.336 273 I CB 1.238 39.348 38.000 0.182 0.000 1.407 273 I HN -0.038 nan 8.210 nan 0.000 0.497 274 P HA 0.232 nan 4.420 nan 0.000 0.276 274 P C -0.730 176.686 177.300 0.193 0.000 1.243 274 P CA 0.041 63.231 63.100 0.150 0.000 0.768 274 P CB 1.454 33.237 31.700 0.139 0.000 0.856 275 I N 2.292 122.979 120.570 0.196 0.000 2.545 275 I HA 0.705 5.012 4.170 0.228 0.000 0.292 275 I C -0.324 175.961 176.117 0.280 0.000 1.040 275 I CA -0.594 60.868 61.300 0.270 0.000 1.068 275 I CB 2.205 40.370 38.000 0.275 0.000 1.251 275 I HN 0.458 nan 8.210 nan 0.000 0.424 276 G N 4.961 113.948 108.800 0.310 0.000 2.816 276 G HA2 0.635 4.731 3.960 0.228 0.000 0.288 276 G HA3 0.635 4.731 3.960 0.228 0.000 0.288 276 G C -2.008 173.096 174.900 0.340 0.000 1.334 276 G CA -0.527 44.737 45.100 0.274 0.000 0.978 276 G HN 0.689 nan 8.290 nan 0.000 0.493 277 C N 0.056 119.441 119.300 0.142 0.000 2.609 277 C HA 0.781 5.378 4.460 0.228 0.000 0.313 277 C C -0.827 174.154 174.990 -0.014 0.000 1.175 277 C CA -0.967 58.048 59.018 -0.006 0.000 1.434 277 C CB 0.996 28.437 27.740 -0.498 0.000 2.005 277 C HN 0.805 nan 8.230 nan 0.000 0.471 278 N N 3.749 122.457 118.700 0.013 0.000 2.407 278 N HA 0.658 5.535 4.740 0.228 0.000 0.277 278 N C -1.373 174.128 175.510 -0.014 0.000 0.995 278 N CA -0.372 52.687 53.050 0.014 0.000 0.903 278 N CB 0.767 39.287 38.487 0.055 0.000 1.218 278 N HN 0.510 nan 8.380 nan 0.000 0.487 279 I N 2.106 122.659 120.570 -0.029 0.000 2.306 279 I HA 0.231 4.537 4.170 0.228 0.000 0.288 279 I C 0.525 176.511 176.117 -0.218 0.000 1.036 279 I CA -0.431 60.839 61.300 -0.050 0.000 1.221 279 I CB 0.887 38.927 38.000 0.067 0.000 1.385 279 I HN 0.522 nan 8.210 nan 0.000 0.472 280 E N 4.529 124.641 120.200 -0.147 0.000 2.200 280 E HA 0.351 4.837 4.350 0.228 0.000 0.283 280 E C -0.601 175.890 176.600 -0.183 0.000 1.015 280 E CA -0.319 55.982 56.400 -0.164 0.000 0.819 280 E CB 0.921 30.612 29.700 -0.016 0.000 1.081 280 E HN 0.496 nan 8.360 nan 0.000 0.397 281 S N 3.868 119.408 115.700 -0.266 0.000 2.438 281 S HA 0.240 4.847 4.470 0.228 0.000 0.316 281 S C -0.180 174.397 174.600 -0.038 0.000 1.084 281 S CA -0.683 57.457 58.200 -0.101 0.000 1.107 281 S CB 1.474 64.662 63.200 -0.020 0.000 0.981 281 S HN 0.453 nan 8.310 nan 0.000 0.466 282 V N 4.245 124.152 119.914 -0.012 0.000 3.432 282 V HA 0.380 4.636 4.120 0.228 0.000 0.298 282 V C 0.574 176.611 176.094 -0.096 0.000 1.464 282 V CA 0.282 62.577 62.300 -0.008 0.000 1.046 282 V CB 0.545 32.418 31.823 0.083 0.000 0.887 282 V HN 0.788 nan 8.190 nan 0.000 0.441 283 S N -0.487 115.176 115.700 -0.062 0.000 2.651 283 S HA 0.372 4.979 4.470 0.228 0.000 0.291 283 S C 0.873 175.414 174.600 -0.097 0.000 1.141 283 S CA 0.098 58.242 58.200 -0.093 0.000 1.027 283 S CB 1.870 65.049 63.200 -0.036 0.000 1.043 283 S HN 0.495 nan 8.310 nan 0.000 0.530 284 V N 1.877 121.716 119.914 -0.126 0.000 3.633 284 V HA 0.447 4.704 4.120 0.228 0.000 0.283 284 V C 0.426 176.483 176.094 -0.062 0.000 1.305 284 V CA 0.077 62.318 62.300 -0.099 0.000 1.153 284 V CB -0.895 30.852 31.823 -0.128 0.000 0.950 284 V HN 0.604 nan 8.190 nan 0.000 0.432 285 R N 0.908 121.381 120.500 -0.044 0.000 2.265 285 R HA 0.370 4.847 4.340 0.228 0.000 0.319 285 R C 1.009 177.302 176.300 -0.012 0.000 1.006 285 R CA -0.345 55.737 56.100 -0.029 0.000 0.880 285 R CB 1.812 32.098 30.300 -0.024 0.000 1.077 285 R HN 0.264 nan 8.270 nan 0.000 0.454 286 K N 1.962 122.354 120.400 -0.014 0.000 2.034 286 K HA -0.210 4.247 4.320 0.228 0.000 0.214 286 K C 1.757 178.361 176.600 0.007 0.000 1.051 286 K CA 1.902 58.185 56.287 -0.006 0.000 0.931 286 K CB -0.118 32.375 32.500 -0.011 0.000 0.715 286 K HN 0.417 nan 8.250 nan 0.000 0.446 287 V N 1.384 121.301 119.914 0.005 0.000 2.332 287 V HA -0.261 3.995 4.120 0.228 0.000 0.248 287 V C 1.703 177.810 176.094 0.022 0.000 1.055 287 V CA 2.197 64.504 62.300 0.012 0.000 1.038 287 V CB -0.287 31.540 31.823 0.008 0.000 0.651 287 V HN 0.439 nan 8.190 nan 0.000 0.450 288 E N -0.285 119.927 120.200 0.021 0.000 2.107 288 E HA -0.142 4.345 4.350 0.228 0.000 0.191 288 E C 2.140 178.771 176.600 0.053 0.000 0.982 288 E CA 1.588 58.007 56.400 0.032 0.000 0.809 288 E CB -0.183 29.529 29.700 0.020 0.000 0.756 288 E HN 0.638 nan 8.360 nan 0.000 0.459 289 I N 1.319 121.922 120.570 0.055 0.000 2.286 289 I HA -0.241 4.065 4.170 0.228 0.000 0.248 289 I C 2.233 178.410 176.117 0.100 0.000 1.115 289 I CA 1.191 62.550 61.300 0.097 0.000 1.392 289 I CB -0.141 37.912 38.000 0.088 0.000 1.065 289 I HN 0.080 nan 8.210 nan 0.000 0.418 290 E N 0.718 120.954 120.200 0.060 0.000 2.150 290 E HA -0.167 4.320 4.350 0.228 0.000 0.193 290 E C 2.341 178.973 176.600 0.053 0.000 0.985 290 E CA 1.036 57.464 56.400 0.046 0.000 0.814 290 E CB -0.077 29.638 29.700 0.025 0.000 0.752 290 E HN 0.505 nan 8.360 nan 0.000 0.466 291 A N 0.809 123.663 122.820 0.056 0.000 1.877 291 A HA -0.190 4.267 4.320 0.228 0.000 0.216 291 A C 2.321 179.955 177.584 0.083 0.000 1.186 291 A CA 1.640 53.712 52.037 0.058 0.000 0.620 291 A CB -0.513 18.519 19.000 0.052 0.000 0.822 291 A HN 0.134 nan 8.150 nan 0.000 0.443 292 S N 0.157 115.927 115.700 0.116 0.000 2.359 292 S HA -0.184 4.423 4.470 0.228 0.000 0.223 292 S C 1.840 176.588 174.600 0.247 0.000 1.039 292 S CA 1.613 59.924 58.200 0.185 0.000 1.042 292 S CB -0.470 62.868 63.200 0.230 0.000 0.915 292 S HN 0.469 nan 8.310 nan 0.000 0.439 293 I N 1.957 122.642 120.570 0.192 0.000 2.151 293 I HA -0.231 4.075 4.170 0.228 0.000 0.243 293 I C 2.722 178.862 176.117 0.037 0.000 1.080 293 I CA 1.616 62.944 61.300 0.047 0.000 1.339 293 I CB -1.735 36.254 38.000 -0.019 0.000 1.039 293 I HN 0.277 nan 8.210 nan 0.000 0.409 294 A N 0.472 123.319 122.820 0.044 0.000 1.930 294 A HA -0.193 4.263 4.320 0.228 0.000 0.217 294 A C 2.300 179.907 177.584 0.038 0.000 1.175 294 A CA 1.287 53.342 52.037 0.029 0.000 0.627 294 A CB -0.855 18.160 19.000 0.024 0.000 0.815 294 A HN 0.386 nan 8.150 nan 0.000 0.443 295 L N -0.055 121.202 121.223 0.057 0.000 2.042 295 L HA -0.100 4.376 4.340 0.228 0.000 0.210 295 L C 2.609 179.507 176.870 0.047 0.000 1.076 295 L CA 2.255 57.125 54.840 0.050 0.000 0.749 295 L CB -0.812 41.278 42.059 0.052 0.000 0.893 295 L HN 0.337 nan 8.230 nan 0.000 0.432 296 A N -0.815 122.054 122.820 0.082 0.000 1.933 296 A HA -0.230 4.227 4.320 0.228 0.000 0.218 296 A C 2.344 179.951 177.584 0.039 0.000 1.175 296 A CA 1.929 54.013 52.037 0.079 0.000 0.628 296 A CB -0.475 18.615 19.000 0.150 0.000 0.814 296 A HN 0.513 nan 8.150 nan 0.000 0.444 297 K N -0.225 120.194 120.400 0.031 0.000 2.025 297 K HA -0.124 4.332 4.320 0.228 0.000 0.207 297 K C 1.606 178.248 176.600 0.070 0.000 1.049 297 K CA 1.473 57.783 56.287 0.039 0.000 0.933 297 K CB -0.206 32.308 32.500 0.023 0.000 0.714 297 K HN 0.399 nan 8.250 nan 0.000 0.438 298 D N 0.882 121.314 120.400 0.054 0.000 2.123 298 D HA -0.169 4.607 4.640 0.228 0.000 0.196 298 D C 1.864 178.232 176.300 0.113 0.000 0.992 298 D CA 1.011 55.053 54.000 0.070 0.000 0.833 298 D CB -0.116 40.706 40.800 0.037 0.000 0.954 298 D HN 0.083 nan 8.370 nan 0.000 0.455 299 I N 0.940 121.543 120.570 0.055 0.000 2.226 299 I HA -0.231 4.076 4.170 0.228 0.000 0.245 299 I C 2.321 178.479 176.117 0.068 0.000 1.100 299 I CA 0.963 62.274 61.300 0.018 0.000 1.374 299 I CB -0.771 37.144 38.000 -0.141 0.000 1.057 299 I HN -0.032 nan 8.210 nan 0.000 0.413 300 K N 0.824 121.265 120.400 0.069 0.000 2.032 300 K HA -0.259 4.198 4.320 0.228 0.000 0.209 300 K C 2.319 178.979 176.600 0.101 0.000 1.048 300 K CA 1.585 57.915 56.287 0.072 0.000 0.927 300 K CB -0.811 31.723 32.500 0.058 0.000 0.712 300 K HN 0.238 nan 8.250 nan 0.000 0.441 301 Y N 0.472 120.791 120.300 0.033 0.000 2.165 301 Y HA -0.176 4.509 4.550 0.225 0.000 0.286 301 Y C 1.729 177.663 175.900 0.056 0.000 1.155 301 Y CA 1.980 60.103 58.100 0.038 0.000 1.164 301 Y CB -0.025 38.455 38.460 0.032 0.000 0.978 301 Y HN 0.053 nan 8.280 nan 0.000 0.513 302 I N 0.144 120.864 120.570 0.250 0.000 2.252 302 I HA -0.246 4.061 4.170 0.228 0.000 0.245 302 I C 1.414 177.610 176.117 0.132 0.000 1.102 302 I CA 1.074 62.502 61.300 0.213 0.000 1.385 302 I CB -0.225 37.931 38.000 0.260 0.000 1.064 302 I HN 0.270 nan 8.210 nan 0.000 0.414 303 M N 0.000 119.685 119.600 0.141 0.000 2.572 303 M HA 0.000 4.617 4.480 0.228 0.000 0.227 303 M CA 0.000 55.374 55.300 0.123 0.000 0.988 303 M CB 0.000 32.733 32.600 0.221 0.000 1.302 303 M HN 0.000 nan 8.290 nan 0.000 0.411