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 3al6_1_D DATA FIRST_RESID 4 DATA SEQUENCE QHLPVPRLEG VSREQFMQHL YPQRKPLVLE GIDLGPCTSK WTVDYLSQVG DATA SEQUENCE GKKEVKIHVA AVAQMDFISK NFVYRTLPFD QLVQRAAEEK HKEFFVSEDE DATA SEQUENCE KYYLRSLGED PRKDVADIRK QFPLLKGDIK FPEFFKEEQF FSSVFRISSP DATA SEQUENCE GLQLWTHYDV MDNLLIQVTG KKRVVLFSPR DAQYLYLKGT KSEVLNIDNP DATA SEQUENCE DLAKYPLFSK ARRYECSLEA GDVLFIPALW FHNVISEEFG VGVNIFWKHL DATA SEQUENCE PSECYDKTDT YGNKDPTAAS RAAQILDRAL KTLAELPEEY RDFYARRMVL DATA SEQUENCE HIQDKAYS 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.991 176.000 -0.016 0.000 1.003 4 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 4 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 5 H N 1.430 120.438 119.070 -0.104 0.000 2.624 5 H HA 0.384 4.941 4.556 0.001 0.000 0.233 5 H C -0.912 174.346 175.328 -0.116 0.000 1.376 5 H CA -0.329 55.663 56.048 -0.094 0.000 1.137 5 H CB 0.185 29.918 29.762 -0.049 0.000 1.867 5 H HN 0.404 nan 8.280 nan 0.000 0.547 6 L N 2.234 123.382 121.223 -0.126 0.000 2.452 6 L HA 0.321 4.661 4.340 0.001 0.000 0.267 6 L C -1.972 174.864 176.870 -0.057 0.000 1.188 6 L CA -1.686 53.076 54.840 -0.130 0.000 0.821 6 L CB 0.121 41.980 42.059 -0.334 0.000 1.102 6 L HN 0.272 nan 8.230 nan 0.000 0.470 7 P HA 0.229 nan 4.420 nan 0.000 0.281 7 P C -0.920 176.445 177.300 0.109 0.000 1.264 7 P CA -0.503 62.635 63.100 0.063 0.000 0.824 7 P CB 1.461 33.197 31.700 0.060 0.000 1.092 8 V N 2.798 122.779 119.914 0.111 0.000 2.432 8 V HA 0.213 4.334 4.120 0.001 0.000 0.275 8 V C -1.971 174.166 176.094 0.071 0.000 1.043 8 V CA -1.761 60.606 62.300 0.111 0.000 0.925 8 V CB 0.321 32.177 31.823 0.054 0.000 0.985 8 V HN 0.548 nan 8.190 nan 0.000 0.466 9 P HA 0.033 nan 4.420 nan 0.000 0.261 9 P C -0.422 176.905 177.300 0.046 0.000 1.165 9 P CA 0.556 63.690 63.100 0.055 0.000 0.759 9 P CB 0.252 31.985 31.700 0.057 0.000 0.772 10 R N 2.960 123.483 120.500 0.038 0.000 2.532 10 R HA 0.699 5.039 4.340 0.001 0.000 0.295 10 R C -0.529 175.787 176.300 0.027 0.000 0.968 10 R CA -0.841 55.279 56.100 0.032 0.000 0.916 10 R CB 1.312 31.627 30.300 0.025 0.000 1.124 10 R HN 0.418 nan 8.270 nan 0.000 0.463 11 L N 1.757 122.996 121.223 0.027 0.000 2.482 11 L HA 0.353 4.693 4.340 0.001 0.000 0.269 11 L C -0.285 176.595 176.870 0.016 0.000 0.967 11 L CA -0.572 54.279 54.840 0.019 0.000 0.851 11 L CB 2.191 44.263 42.059 0.021 0.000 1.242 11 L HN 0.631 nan 8.230 nan 0.000 0.404 12 E N 2.013 122.217 120.200 0.007 0.000 2.349 12 E HA 0.361 4.711 4.350 0.001 0.000 0.265 12 E C 0.933 177.534 176.600 0.002 0.000 1.064 12 E CA 0.450 56.852 56.400 0.004 0.000 0.886 12 E CB 1.259 30.957 29.700 -0.002 0.000 1.036 12 E HN 0.793 nan 8.360 nan 0.000 0.413 13 G N 2.168 110.971 108.800 0.004 0.000 2.225 13 G HA2 -0.248 3.712 3.960 0.001 0.000 0.267 13 G HA3 -0.248 3.712 3.960 0.001 0.000 0.267 13 G C 0.151 175.057 174.900 0.009 0.000 1.024 13 G CA 0.388 45.490 45.100 0.004 0.000 0.784 13 G HN 0.373 nan 8.290 nan 0.000 0.507 14 V N 0.807 120.736 119.914 0.025 0.000 2.811 14 V HA 0.550 4.671 4.120 0.001 0.000 0.302 14 V C 1.077 177.206 176.094 0.058 0.000 1.063 14 V CA 0.383 62.697 62.300 0.022 0.000 1.088 14 V CB 1.628 33.462 31.823 0.019 0.000 0.982 14 V HN 1.015 nan 8.190 nan 0.000 0.485 15 S N 4.683 120.401 115.700 0.029 0.000 2.549 15 S HA 0.470 4.941 4.470 0.001 0.000 0.297 15 S C 0.876 175.515 174.600 0.065 0.000 1.115 15 S CA -0.716 57.521 58.200 0.062 0.000 1.059 15 S CB 1.624 64.840 63.200 0.026 0.000 1.046 15 S HN 0.649 nan 8.310 nan 0.000 0.506 16 R N 0.977 121.586 120.500 0.183 0.000 2.224 16 R HA -0.289 4.052 4.340 0.001 0.000 0.255 16 R C 2.477 178.802 176.300 0.041 0.000 1.130 16 R CA 2.854 59.071 56.100 0.196 0.000 0.957 16 R CB -1.187 29.218 30.300 0.175 0.000 0.907 16 R HN 0.961 nan 8.270 nan 0.000 0.446 17 E N 0.508 120.727 120.200 0.032 0.000 2.046 17 E HA -0.200 4.151 4.350 0.001 0.000 0.190 17 E C 1.832 178.430 176.600 -0.003 0.000 0.982 17 E CA 1.322 57.731 56.400 0.014 0.000 0.800 17 E CB -0.636 29.073 29.700 0.015 0.000 0.756 17 E HN 0.676 nan 8.360 nan 0.000 0.449 18 Q N -1.277 118.512 119.800 -0.018 0.000 2.077 18 Q HA -0.141 4.200 4.340 0.001 0.000 0.206 18 Q C 2.157 178.129 176.000 -0.047 0.000 0.989 18 Q CA 1.841 57.618 55.803 -0.044 0.000 0.853 18 Q CB -0.402 28.285 28.738 -0.086 0.000 0.907 18 Q HN 0.635 nan 8.270 nan 0.000 0.418 19 F N 1.155 120.938 119.950 -0.279 0.000 2.031 19 F HA -0.223 4.305 4.527 0.001 0.000 0.295 19 F C 2.176 177.825 175.800 -0.251 0.000 1.133 19 F CA 1.639 59.383 58.000 -0.427 0.000 1.188 19 F CB -0.308 38.065 39.000 -1.045 0.000 0.974 19 F HN -0.026 nan 8.300 nan 0.000 0.473 20 M N 0.179 119.648 119.600 -0.217 0.000 2.065 20 M HA -0.243 4.238 4.480 0.001 0.000 0.259 20 M C 2.436 178.690 176.300 -0.076 0.000 1.071 20 M CA 2.541 57.740 55.300 -0.169 0.000 1.109 20 M CB -1.500 31.099 32.600 -0.003 0.000 1.313 20 M HN 0.410 nan 8.290 nan 0.000 0.408 21 Q N -0.891 118.893 119.800 -0.028 0.000 2.432 21 Q HA -0.112 4.229 4.340 0.001 0.000 0.205 21 Q C 1.352 177.355 176.000 0.006 0.000 0.945 21 Q CA 1.828 57.636 55.803 0.008 0.000 0.924 21 Q CB -0.867 27.887 28.738 0.028 0.000 1.016 21 Q HN 0.837 nan 8.270 nan 0.000 0.503 22 H N -2.146 116.846 119.070 -0.129 0.000 2.027 22 H HA 0.361 4.917 4.556 0.001 0.000 0.209 22 H C 1.796 177.019 175.328 -0.175 0.000 0.903 22 H CA 0.392 56.368 56.048 -0.121 0.000 1.078 22 H CB 0.513 30.223 29.762 -0.088 0.000 1.248 22 H HN 0.251 nan 8.280 nan 0.000 0.432 23 L N -0.104 121.107 121.223 -0.019 0.000 2.049 23 L HA -0.066 4.274 4.340 0.001 0.000 0.203 23 L C 2.177 178.817 176.870 -0.384 0.000 1.074 23 L CA 1.280 56.041 54.840 -0.132 0.000 0.749 23 L CB -0.629 41.351 42.059 -0.132 0.000 0.907 23 L HN 0.358 nan 8.230 nan 0.000 0.439 24 Y N 2.282 121.993 120.300 -0.981 0.000 2.069 24 Y HA -0.251 4.300 4.550 0.001 0.000 0.278 24 Y C -0.461 175.181 175.900 -0.430 0.000 1.175 24 Y CA 1.859 59.323 58.100 -1.059 0.000 1.134 24 Y CB -1.059 36.722 38.460 -1.132 0.000 0.965 24 Y HN 0.146 nan 8.280 nan 0.000 0.498 25 P HA -0.079 nan 4.420 nan 0.000 0.245 25 P C 0.746 177.891 177.300 -0.258 0.000 1.212 25 P CA 0.993 63.853 63.100 -0.400 0.000 0.774 25 P CB 0.050 31.613 31.700 -0.228 0.000 0.999 26 Q N -0.026 119.646 119.800 -0.212 0.000 2.500 26 Q HA 0.004 4.344 4.340 0.001 0.000 0.213 26 Q C 0.580 176.540 176.000 -0.067 0.000 0.974 26 Q CA 0.412 56.144 55.803 -0.119 0.000 0.918 26 Q CB -0.849 27.837 28.738 -0.087 0.000 0.980 26 Q HN -0.155 nan 8.270 nan 0.000 0.505 27 R N -1.932 118.508 120.500 -0.100 0.000 3.516 27 R HA -0.213 4.127 4.340 0.001 0.000 0.271 27 R C -0.941 175.376 176.300 0.028 0.000 1.098 27 R CA 1.430 57.523 56.100 -0.011 0.000 0.732 27 R CB -2.330 27.973 30.300 0.005 0.000 1.152 27 R HN 0.226 nan 8.270 nan 0.000 0.455 28 K N -0.824 119.553 120.400 -0.038 0.000 2.426 28 K HA 0.722 5.042 4.320 0.001 0.000 0.251 28 K C -2.803 173.563 176.600 -0.390 0.000 0.941 28 K CA -1.770 54.312 56.287 -0.342 0.000 0.808 28 K CB 1.091 33.500 32.500 -0.151 0.000 1.265 28 K HN -0.095 nan 8.250 nan 0.000 0.432 29 P HA 0.405 nan 4.420 nan 0.000 0.269 29 P C -0.897 176.318 177.300 -0.142 0.000 1.217 29 P CA -0.267 62.503 63.100 -0.550 0.000 0.783 29 P CB 0.465 31.720 31.700 -0.740 0.000 0.898 30 L N 2.573 123.814 121.223 0.031 0.000 2.795 30 L HA 0.343 4.684 4.340 0.001 0.000 0.260 30 L C -1.432 175.510 176.870 0.119 0.000 0.935 30 L CA -0.777 54.131 54.840 0.112 0.000 0.985 30 L CB 1.396 43.582 42.059 0.212 0.000 1.433 30 L HN 0.178 nan 8.230 nan 0.000 0.447 31 V N 4.896 124.850 119.914 0.067 0.000 2.364 31 V HA 0.641 4.761 4.120 0.001 0.000 0.272 31 V C -0.643 175.485 176.094 0.055 0.000 1.036 31 V CA -0.232 62.101 62.300 0.055 0.000 0.880 31 V CB 1.206 33.045 31.823 0.027 0.000 0.991 31 V HN 0.695 nan 8.190 nan 0.000 0.460 32 L N 6.229 127.488 121.223 0.060 0.000 2.264 32 L HA 0.573 4.913 4.340 0.001 0.000 0.289 32 L C 0.527 177.413 176.870 0.027 0.000 1.044 32 L CA -0.045 54.827 54.840 0.053 0.000 0.807 32 L CB 0.946 43.054 42.059 0.081 0.000 1.192 32 L HN 0.703 nan 8.230 nan 0.000 0.425 33 E N 1.780 121.991 120.200 0.018 0.000 2.250 33 E HA 0.408 4.759 4.350 0.001 0.000 0.269 33 E C 0.799 177.395 176.600 -0.007 0.000 1.018 33 E CA -0.229 56.172 56.400 0.001 0.000 0.873 33 E CB 1.279 30.979 29.700 0.001 0.000 1.134 33 E HN 0.776 nan 8.360 nan 0.000 0.403 34 G N 1.716 110.503 108.800 -0.021 0.000 2.233 34 G HA2 -0.283 3.678 3.960 0.001 0.000 0.270 34 G HA3 -0.283 3.678 3.960 0.001 0.000 0.270 34 G C 0.275 175.152 174.900 -0.039 0.000 1.011 34 G CA 0.009 45.091 45.100 -0.030 0.000 0.762 34 G HN 0.413 nan 8.290 nan 0.000 0.511 35 I N 0.437 120.979 120.570 -0.048 0.000 2.634 35 I HA 0.087 4.257 4.170 0.001 0.000 0.284 35 I C 0.579 176.635 176.117 -0.101 0.000 1.124 35 I CA -0.112 61.142 61.300 -0.075 0.000 1.417 35 I CB 0.722 38.659 38.000 -0.105 0.000 1.396 35 I HN 0.111 nan 8.210 nan 0.000 0.571 36 D N 6.562 126.896 120.400 -0.111 0.000 2.374 36 D HA 0.175 4.816 4.640 0.001 0.000 0.240 36 D C 0.580 176.791 176.300 -0.148 0.000 1.229 36 D CA 0.021 53.950 54.000 -0.119 0.000 0.895 36 D CB 0.450 41.187 40.800 -0.106 0.000 1.046 36 D HN 0.356 nan 8.370 nan 0.000 0.498 37 L N 3.013 124.140 121.223 -0.160 0.000 2.607 37 L HA 0.397 4.737 4.340 0.001 0.000 0.228 37 L C 1.373 178.115 176.870 -0.213 0.000 1.123 37 L CA 0.022 54.752 54.840 -0.184 0.000 0.890 37 L CB -0.680 41.261 42.059 -0.197 0.000 1.103 37 L HN 0.649 nan 8.230 nan 0.000 0.468 38 G N 0.714 109.400 108.800 -0.192 0.000 2.685 38 G HA2 -0.179 3.781 3.960 0.001 0.000 0.387 38 G HA3 -0.179 3.781 3.960 0.001 0.000 0.387 38 G C -2.401 172.363 174.900 -0.228 0.000 1.324 38 G CA -0.406 44.578 45.100 -0.194 0.000 0.878 38 G HN -0.026 nan 8.290 nan 0.000 0.527 39 P HA 0.004 nan 4.420 nan 0.000 0.222 39 P C 2.435 179.514 177.300 -0.369 0.000 1.153 39 P CA 2.215 65.181 63.100 -0.222 0.000 0.798 39 P CB -0.474 31.138 31.700 -0.148 0.000 0.796 40 C N -1.759 117.198 119.300 -0.571 0.000 2.382 40 C HA -0.226 4.234 4.460 0.001 0.000 0.274 40 C C 2.577 177.003 174.990 -0.940 0.000 1.180 40 C CA 1.733 60.005 59.018 -1.243 0.000 1.799 40 C CB -2.564 24.091 27.740 -1.808 0.000 2.094 40 C HN 0.218 nan 8.230 nan 0.000 0.468 41 T N 0.406 114.619 114.554 -0.569 0.000 3.007 41 T HA -0.089 4.262 4.350 0.001 0.000 0.270 41 T C 1.931 176.508 174.700 -0.206 0.000 1.107 41 T CA 2.091 63.989 62.100 -0.336 0.000 1.118 41 T CB -0.465 68.256 68.868 -0.245 0.000 0.889 41 T HN 0.936 nan 8.240 nan 0.000 0.506 42 S N -0.346 115.227 115.700 -0.211 0.000 2.527 42 S HA 0.175 4.646 4.470 0.001 0.000 0.227 42 S C 1.868 176.400 174.600 -0.115 0.000 1.059 42 S CA -0.285 57.841 58.200 -0.124 0.000 0.919 42 S CB -0.033 63.106 63.200 -0.102 0.000 0.805 42 S HN 0.431 nan 8.310 nan 0.000 0.500 43 K N 0.100 120.370 120.400 -0.215 0.000 2.155 43 K HA 0.015 4.335 4.320 0.001 0.000 0.203 43 K C -0.107 176.386 176.600 -0.179 0.000 1.052 43 K CA 0.456 56.558 56.287 -0.310 0.000 0.948 43 K CB -0.207 31.919 32.500 -0.624 0.000 0.728 43 K HN 0.441 nan 8.250 nan 0.000 0.448 44 W N 4.112 125.246 121.300 -0.277 0.000 1.438 44 W HA 0.078 4.738 4.660 0.001 0.000 0.455 44 W C 0.355 176.926 176.519 0.085 0.000 0.656 44 W CA -0.621 56.683 57.345 -0.069 0.000 2.049 44 W CB -1.412 28.060 29.460 0.020 0.000 1.683 44 W HN -0.005 nan 8.180 nan 0.000 0.228 45 T N -2.920 111.818 114.554 0.306 0.000 2.816 45 T HA 0.147 4.497 4.350 0.001 0.000 0.282 45 T C 1.245 176.103 174.700 0.264 0.000 0.993 45 T CA -0.332 61.924 62.100 0.260 0.000 0.994 45 T CB 1.814 70.799 68.868 0.195 0.000 1.025 45 T HN 0.081 nan 8.240 nan 0.000 0.529 46 V N -0.060 119.977 119.914 0.205 0.000 2.490 46 V HA -0.164 3.957 4.120 0.001 0.000 0.250 46 V C 1.709 177.848 176.094 0.076 0.000 1.061 46 V CA 2.336 64.702 62.300 0.111 0.000 1.064 46 V CB -1.075 30.703 31.823 -0.073 0.000 0.670 46 V HN 0.893 nan 8.190 nan 0.000 0.461 47 D N -1.165 119.294 120.400 0.098 0.000 2.091 47 D HA -0.137 4.503 4.640 0.001 0.000 0.199 47 D C 1.907 178.278 176.300 0.117 0.000 0.980 47 D CA 1.837 55.886 54.000 0.081 0.000 0.831 47 D CB -0.358 40.492 40.800 0.082 0.000 0.987 47 D HN 0.660 nan 8.370 nan 0.000 0.460 48 Y N 0.767 121.106 120.300 0.064 0.000 2.165 48 Y HA -0.208 4.342 4.550 0.001 0.000 0.286 48 Y C 1.865 177.778 175.900 0.021 0.000 1.155 48 Y CA 1.107 59.248 58.100 0.070 0.000 1.164 48 Y CB -0.272 38.270 38.460 0.137 0.000 0.978 48 Y HN -0.031 nan 8.280 nan 0.000 0.513 49 L N -0.314 121.061 121.223 0.253 0.000 1.989 49 L HA -0.239 4.102 4.340 0.001 0.000 0.211 49 L C 2.528 179.450 176.870 0.087 0.000 1.071 49 L CA 2.229 57.131 54.840 0.104 0.000 0.749 49 L CB -1.627 40.483 42.059 0.084 0.000 0.890 49 L HN 0.261 nan 8.230 nan 0.000 0.431 50 S N -1.061 114.669 115.700 0.049 0.000 2.359 50 S HA -0.267 4.204 4.470 0.001 0.000 0.224 50 S C 1.861 176.475 174.600 0.023 0.000 1.035 50 S CA 1.355 59.578 58.200 0.038 0.000 1.018 50 S CB -0.241 62.949 63.200 -0.016 0.000 0.876 50 S HN 0.472 nan 8.310 nan 0.000 0.448 51 Q N 0.407 120.179 119.800 -0.047 0.000 2.016 51 Q HA -0.069 4.271 4.340 0.001 0.000 0.200 51 Q C 2.116 178.032 176.000 -0.140 0.000 0.978 51 Q CA 1.370 57.114 55.803 -0.097 0.000 0.833 51 Q CB -0.064 28.590 28.738 -0.140 0.000 0.895 51 Q HN 0.392 nan 8.270 nan 0.000 0.427 52 V N -0.267 119.498 119.914 -0.248 0.000 2.719 52 V HA -0.080 4.041 4.120 0.001 0.000 0.252 52 V C 2.048 178.071 176.094 -0.120 0.000 1.065 52 V CA 1.586 63.738 62.300 -0.246 0.000 1.086 52 V CB -0.395 31.165 31.823 -0.438 0.000 0.700 52 V HN 0.543 nan 8.190 nan 0.000 0.467 53 G N -0.734 108.009 108.800 -0.094 0.000 2.396 53 G HA2 0.361 4.322 3.960 0.001 0.000 0.214 53 G HA3 0.361 4.322 3.960 0.001 0.000 0.214 53 G C 0.960 175.849 174.900 -0.017 0.000 1.166 53 G CA 0.998 45.986 45.100 -0.188 0.000 0.793 53 G HN 0.945 nan 8.290 nan 0.000 0.533 54 G N -0.119 108.738 108.800 0.095 0.000 2.584 54 G HA2 -0.205 3.755 3.960 0.001 0.000 0.229 54 G HA3 -0.205 3.755 3.960 0.001 0.000 0.229 54 G C 0.111 175.098 174.900 0.145 0.000 1.320 54 G CA 0.105 45.249 45.100 0.074 0.000 0.891 54 G HN 0.424 nan 8.290 nan 0.000 0.573 55 K N 0.523 120.966 120.400 0.070 0.000 2.814 55 K HA 0.197 4.518 4.320 0.001 0.000 0.213 55 K C 0.661 177.298 176.600 0.062 0.000 1.113 55 K CA -0.305 56.026 56.287 0.074 0.000 1.145 55 K CB 0.743 33.262 32.500 0.031 0.000 0.948 55 K HN 0.514 nan 8.250 nan 0.000 0.464 56 K N 1.826 122.271 120.400 0.075 0.000 2.270 56 K HA 0.059 4.379 4.320 0.001 0.000 0.276 56 K C -0.374 176.283 176.600 0.095 0.000 1.023 56 K CA -0.107 56.188 56.287 0.013 0.000 0.955 56 K CB 0.749 33.159 32.500 -0.149 0.000 0.975 56 K HN 0.092 nan 8.250 nan 0.000 0.471 57 E N 2.623 122.855 120.200 0.053 0.000 2.259 57 E HA 0.122 4.472 4.350 0.001 0.000 0.281 57 E C -0.817 175.847 176.600 0.105 0.000 1.037 57 E CA -0.409 56.038 56.400 0.079 0.000 0.854 57 E CB 1.275 31.007 29.700 0.054 0.000 1.051 57 E HN 0.426 nan 8.360 nan 0.000 0.409 58 V N 0.997 120.992 119.914 0.135 0.000 2.638 58 V HA 0.428 4.548 4.120 0.001 0.000 0.306 58 V C -0.209 175.958 176.094 0.121 0.000 1.052 58 V CA -1.200 61.191 62.300 0.152 0.000 0.885 58 V CB 1.704 33.664 31.823 0.228 0.000 0.999 58 V HN 0.519 nan 8.190 nan 0.000 0.424 59 K N 2.997 123.468 120.400 0.119 0.000 2.326 59 K HA 0.630 4.950 4.320 0.001 0.000 0.275 59 K C -1.255 175.442 176.600 0.161 0.000 1.018 59 K CA -0.259 56.102 56.287 0.123 0.000 0.962 59 K CB 0.891 33.450 32.500 0.099 0.000 0.953 59 K HN 0.798 nan 8.250 nan 0.000 0.475 60 I N 1.995 122.670 120.570 0.176 0.000 2.994 60 I HA 0.190 4.361 4.170 0.001 0.000 0.306 60 I C -1.265 174.976 176.117 0.207 0.000 1.195 60 I CA -0.768 60.650 61.300 0.195 0.000 1.001 60 I CB 2.045 40.116 38.000 0.117 0.000 1.244 60 I HN 0.711 nan 8.210 nan 0.000 0.437 61 H N 3.382 122.580 119.070 0.215 0.000 2.458 61 H HA 0.693 5.249 4.556 0.001 0.000 0.330 61 H C -1.058 174.332 175.328 0.103 0.000 1.111 61 H CA -0.444 55.714 56.048 0.184 0.000 1.245 61 H CB 1.590 31.493 29.762 0.236 0.000 1.456 61 H HN 0.124 nan 8.280 nan 0.000 0.488 62 V N 2.072 122.062 119.914 0.127 0.000 2.540 62 V HA 0.737 4.858 4.120 0.001 0.000 0.302 62 V C -0.318 175.805 176.094 0.049 0.000 1.035 62 V CA -0.813 61.459 62.300 -0.047 0.000 0.873 62 V CB 1.558 33.275 31.823 -0.176 0.000 0.992 62 V HN 0.948 nan 8.190 nan 0.000 0.428 63 A N 2.939 125.753 122.820 -0.010 0.000 2.371 63 A HA 0.881 5.201 4.320 0.001 0.000 0.311 63 A C 0.692 178.278 177.584 0.003 0.000 1.068 63 A CA 0.111 52.187 52.037 0.065 0.000 0.744 63 A CB 1.901 20.946 19.000 0.076 0.000 1.239 63 A HN 1.152 nan 8.150 nan 0.000 0.435 64 A N 1.656 124.494 122.820 0.030 0.000 1.854 64 A HA 0.322 4.643 4.320 0.001 0.000 0.214 64 A C 1.102 178.687 177.584 0.001 0.000 1.192 64 A CA 1.791 53.831 52.037 0.005 0.000 0.611 64 A CB -1.061 17.950 19.000 0.018 0.000 0.832 64 A HN 1.863 nan 8.150 nan 0.000 0.442 65 V N -3.519 116.408 119.914 0.022 0.000 2.644 65 V HA 0.689 4.810 4.120 0.001 0.000 0.295 65 V C 1.263 177.364 176.094 0.012 0.000 1.053 65 V CA -0.363 61.947 62.300 0.017 0.000 0.987 65 V CB 0.710 32.550 31.823 0.028 0.000 1.006 65 V HN 0.517 nan 8.190 nan 0.000 0.472 66 A N 2.049 124.869 122.820 0.001 0.000 1.972 66 A HA -0.082 4.238 4.320 0.001 0.000 0.219 66 A C 1.462 179.033 177.584 -0.020 0.000 1.169 66 A CA 1.131 53.162 52.037 -0.011 0.000 0.635 66 A CB -0.435 18.562 19.000 -0.007 0.000 0.810 66 A HN 0.956 nan 8.150 nan 0.000 0.446 67 Q N 0.172 119.971 119.800 -0.000 0.000 2.307 67 Q HA 0.461 4.801 4.340 0.001 0.000 0.259 67 Q C -0.761 175.262 176.000 0.038 0.000 0.998 67 Q CA -0.106 55.701 55.803 0.006 0.000 0.923 67 Q CB 0.376 29.124 28.738 0.016 0.000 1.196 67 Q HN 0.517 nan 8.270 nan 0.000 0.416 68 M N 3.007 122.629 119.600 0.037 0.000 2.209 68 M HA 0.214 4.694 4.480 0.001 0.000 0.355 68 M C -0.747 175.710 176.300 0.262 0.000 1.171 68 M CA -0.527 54.840 55.300 0.111 0.000 1.069 68 M CB 1.237 33.810 32.600 -0.044 0.000 1.622 68 M HN 0.526 nan 8.290 nan 0.000 0.459 69 D N 3.367 123.945 120.400 0.297 0.000 2.280 69 D HA 0.287 4.928 4.640 0.001 0.000 0.236 69 D C -1.846 174.637 176.300 0.305 0.000 1.082 69 D CA -0.148 54.005 54.000 0.255 0.000 0.834 69 D CB 0.894 41.789 40.800 0.157 0.000 1.100 69 D HN 0.361 nan 8.370 nan 0.000 0.486 70 F N 4.793 124.653 119.950 -0.150 0.000 2.402 70 F HA 0.524 5.051 4.527 0.001 0.000 0.355 70 F C 1.206 176.838 175.800 -0.280 0.000 1.123 70 F CA 0.064 57.816 58.000 -0.413 0.000 1.021 70 F CB 0.647 38.657 39.000 -1.650 0.000 1.160 70 F HN 0.439 nan 8.300 nan 0.000 0.451 71 I N 2.162 122.430 120.570 -0.503 0.000 2.676 71 I HA -0.080 4.090 4.170 0.001 0.000 0.289 71 I C 0.124 176.131 176.117 -0.182 0.000 0.453 71 I CA 0.680 61.778 61.300 -0.338 0.000 0.740 71 I CB -1.936 35.949 38.000 -0.192 0.000 4.089 71 I HN 0.833 nan 8.210 nan 0.000 1.097 72 S N 1.540 117.176 115.700 -0.107 0.000 2.279 72 S HA 0.488 4.959 4.470 0.001 0.000 0.176 72 S C -0.181 174.419 174.600 0.000 0.000 1.554 72 S CA -0.084 58.084 58.200 -0.055 0.000 1.242 72 S CB 0.092 63.283 63.200 -0.016 0.000 1.163 72 S HN 0.623 nan 8.310 nan 0.000 0.449 73 K N 3.371 123.731 120.400 -0.066 0.000 2.367 73 K HA -0.019 4.301 4.320 0.001 0.000 0.275 73 K C 0.682 177.274 176.600 -0.012 0.000 1.125 73 K CA 0.115 56.349 56.287 -0.088 0.000 1.133 73 K CB -0.084 32.149 32.500 -0.445 0.000 0.875 73 K HN 0.704 nan 8.250 nan 0.000 0.467 74 N N 2.761 121.577 118.700 0.193 0.000 2.268 74 N HA -0.005 4.735 4.740 0.001 0.000 0.204 74 N C -0.333 175.301 175.510 0.206 0.000 1.124 74 N CA -0.204 52.933 53.050 0.146 0.000 0.838 74 N CB -0.041 38.531 38.487 0.141 0.000 0.994 74 N HN 0.325 nan 8.380 nan 0.000 0.489 75 F N -2.165 117.798 119.950 0.022 0.000 2.631 75 F HA 0.852 5.380 4.527 0.001 0.000 0.328 75 F C -0.781 174.976 175.800 -0.071 0.000 1.067 75 F CA -1.783 56.215 58.000 -0.003 0.000 0.969 75 F CB 0.908 39.944 39.000 0.060 0.000 1.332 75 F HN -0.219 nan 8.300 nan 0.000 0.490 76 V N 1.391 121.229 119.914 -0.128 0.000 2.876 76 V HA 0.445 4.566 4.120 0.001 0.000 0.312 76 V C -1.466 174.477 176.094 -0.252 0.000 1.085 76 V CA -0.896 61.248 62.300 -0.260 0.000 0.945 76 V CB 2.117 33.889 31.823 -0.086 0.000 1.017 76 V HN 0.700 nan 8.190 nan 0.000 0.428 77 Y N 5.680 125.944 120.300 -0.060 0.000 2.335 77 Y HA 0.616 5.167 4.550 0.001 0.000 0.331 77 Y C 0.814 176.670 175.900 -0.073 0.000 1.094 77 Y CA -0.045 58.026 58.100 -0.048 0.000 1.253 77 Y CB 0.615 39.048 38.460 -0.045 0.000 1.203 77 Y HN 0.479 nan 8.280 nan 0.000 0.508 78 R N 0.379 120.892 120.500 0.022 0.000 3.176 78 R HA 0.659 4.999 4.340 0.001 0.000 0.247 78 R C -0.540 175.766 176.300 0.009 0.000 1.382 78 R CA -0.727 55.320 56.100 -0.089 0.000 1.040 78 R CB 1.024 30.908 30.300 -0.693 0.000 1.426 78 R HN 0.682 nan 8.270 nan 0.000 0.485 79 T N -1.812 112.771 114.554 0.049 0.000 2.816 79 T HA 0.753 5.103 4.350 0.001 0.000 0.299 79 T C -1.242 173.550 174.700 0.154 0.000 1.230 79 T CA -0.675 61.484 62.100 0.099 0.000 1.007 79 T CB 1.607 70.542 68.868 0.111 0.000 1.289 79 T HN 0.184 nan 8.240 nan 0.000 0.508 80 L N 0.598 121.892 121.223 0.119 0.000 2.710 80 L HA 0.694 5.035 4.340 0.001 0.000 0.260 80 L C -2.818 174.100 176.870 0.079 0.000 0.993 80 L CA -1.856 53.051 54.840 0.111 0.000 0.877 80 L CB 2.303 44.395 42.059 0.055 0.000 1.461 80 L HN 0.551 nan 8.230 nan 0.000 0.413 81 P HA 0.175 nan 4.420 nan 0.000 0.271 81 P C 0.668 178.010 177.300 0.069 0.000 1.216 81 P CA -0.031 63.113 63.100 0.074 0.000 0.771 81 P CB 0.292 32.020 31.700 0.046 0.000 0.864 82 F N 3.970 123.928 119.950 0.012 0.000 2.085 82 F HA -0.330 4.197 4.527 0.001 0.000 0.299 82 F C 1.763 177.524 175.800 -0.065 0.000 1.096 82 F CA 2.553 60.550 58.000 -0.004 0.000 1.227 82 F CB -0.292 38.766 39.000 0.096 0.000 0.983 82 F HN 0.346 nan 8.300 nan 0.000 0.482 83 D N -0.608 119.807 120.400 0.024 0.000 2.224 83 D HA -0.180 4.461 4.640 0.001 0.000 0.205 83 D C 1.816 178.018 176.300 -0.164 0.000 0.965 83 D CA 1.094 55.044 54.000 -0.084 0.000 0.852 83 D CB -0.900 39.920 40.800 0.033 0.000 0.947 83 D HN 0.489 nan 8.370 nan 0.000 0.494 84 Q N -0.283 119.435 119.800 -0.136 0.000 2.083 84 Q HA -0.035 4.306 4.340 0.001 0.000 0.198 84 Q C 2.394 178.242 176.000 -0.252 0.000 0.969 84 Q CA 0.532 56.245 55.803 -0.150 0.000 0.838 84 Q CB -0.174 28.510 28.738 -0.091 0.000 0.900 84 Q HN 0.278 nan 8.270 nan 0.000 0.436 85 L N 0.701 121.744 121.223 -0.300 0.000 1.990 85 L HA -0.222 4.118 4.340 0.001 0.000 0.213 85 L C 2.238 178.881 176.870 -0.379 0.000 1.072 85 L CA 1.632 56.242 54.840 -0.383 0.000 0.755 85 L CB -0.742 41.101 42.059 -0.360 0.000 0.889 85 L HN -0.040 nan 8.230 nan 0.000 0.432 86 V N -0.301 119.342 119.914 -0.452 0.000 2.231 86 V HA -0.425 3.695 4.120 0.001 0.000 0.250 86 V C 2.592 178.501 176.094 -0.309 0.000 1.058 86 V CA 2.463 64.568 62.300 -0.326 0.000 1.022 86 V CB -0.987 30.636 31.823 -0.333 0.000 0.640 86 V HN 0.602 nan 8.190 nan 0.000 0.445 87 Q N -0.632 119.006 119.800 -0.271 0.000 2.096 87 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 87 Q C 2.492 178.363 176.000 -0.216 0.000 0.982 87 Q CA 1.877 57.541 55.803 -0.231 0.000 0.850 87 Q CB -0.246 28.401 28.738 -0.152 0.000 0.901 87 Q HN 0.577 nan 8.270 nan 0.000 0.422 88 R N 0.064 120.412 120.500 -0.253 0.000 2.073 88 R HA -0.094 4.247 4.340 0.001 0.000 0.234 88 R C 2.245 178.498 176.300 -0.079 0.000 1.134 88 R CA 1.266 57.213 56.100 -0.256 0.000 0.952 88 R CB -0.390 29.460 30.300 -0.750 0.000 0.850 88 R HN 0.212 nan 8.270 nan 0.000 0.433 89 A N 0.743 123.481 122.820 -0.137 0.000 2.067 89 A HA -0.025 4.296 4.320 0.001 0.000 0.219 89 A C 2.129 179.710 177.584 -0.005 0.000 1.158 89 A CA 1.524 53.640 52.037 0.131 0.000 0.661 89 A CB -0.353 18.798 19.000 0.252 0.000 0.801 89 A HN 0.399 nan 8.150 nan 0.000 0.452 90 A N -0.095 122.442 122.820 -0.473 0.000 2.178 90 A HA 0.193 4.513 4.320 0.001 0.000 0.211 90 A C 0.894 178.338 177.584 -0.233 0.000 1.157 90 A CA 0.600 52.172 52.037 -0.775 0.000 0.780 90 A CB -0.212 18.097 19.000 -1.153 0.000 0.828 90 A HN 0.730 nan 8.150 nan 0.000 0.476 91 E N -0.557 119.610 120.200 -0.055 0.000 2.212 91 E HA 0.412 4.763 4.350 0.001 0.000 0.270 91 E C 0.169 176.783 176.600 0.024 0.000 0.956 91 E CA -0.571 55.837 56.400 0.013 0.000 0.825 91 E CB 1.204 30.939 29.700 0.058 0.000 1.167 91 E HN 0.239 nan 8.360 nan 0.000 0.400 92 E N 1.728 121.894 120.200 -0.058 0.000 2.057 92 E HA -0.002 4.348 4.350 0.001 0.000 0.190 92 E C 0.215 176.626 176.600 -0.314 0.000 0.969 92 E CA 0.791 57.122 56.400 -0.116 0.000 0.812 92 E CB 0.200 29.865 29.700 -0.059 0.000 0.777 92 E HN 0.510 nan 8.360 nan 0.000 0.455 93 K N 0.972 121.223 120.400 -0.248 0.000 2.185 93 K HA 0.314 4.634 4.320 0.001 0.000 0.269 93 K C -1.454 175.023 176.600 -0.206 0.000 0.987 93 K CA -0.344 55.785 56.287 -0.265 0.000 0.865 93 K CB 0.600 33.042 32.500 -0.097 0.000 1.090 93 K HN 0.278 nan 8.250 nan 0.000 0.450 94 H N 1.461 120.614 119.070 0.138 0.000 2.519 94 H HA 0.395 4.952 4.556 0.001 0.000 0.316 94 H C 1.673 177.188 175.328 0.311 0.000 1.065 94 H CA -0.176 56.015 56.048 0.238 0.000 1.264 94 H CB 1.953 31.932 29.762 0.363 0.000 1.413 94 H HN 0.844 nan 8.280 nan 0.000 0.465 95 K N 2.636 123.218 120.400 0.303 0.000 1.977 95 K HA -0.079 4.241 4.320 0.001 0.000 0.218 95 K C 1.210 177.908 176.600 0.163 0.000 1.051 95 K CA 1.869 58.275 56.287 0.199 0.000 0.953 95 K CB -0.932 31.627 32.500 0.098 0.000 0.727 95 K HN 0.779 nan 8.250 nan 0.000 0.445 96 E N -0.560 119.700 120.200 0.100 0.000 2.250 96 E HA 0.711 5.062 4.350 0.001 0.000 0.269 96 E C -0.099 176.557 176.600 0.094 0.000 1.018 96 E CA -0.352 55.988 56.400 -0.101 0.000 0.873 96 E CB 0.373 29.999 29.700 -0.124 0.000 1.134 96 E HN 1.135 nan 8.360 nan 0.000 0.403 97 F N -3.219 116.752 119.950 0.034 0.000 2.829 97 F HA 0.527 5.054 4.527 0.001 0.000 0.319 97 F C -0.380 175.443 175.800 0.038 0.000 1.153 97 F CA -1.494 56.587 58.000 0.135 0.000 0.912 97 F CB 0.395 39.535 39.000 0.233 0.000 1.292 97 F HN 0.333 nan 8.300 nan 0.000 0.447 98 F N 0.281 120.484 119.950 0.421 0.000 2.530 98 F HA 0.276 4.803 4.527 0.001 0.000 0.292 98 F C 1.416 177.391 175.800 0.292 0.000 1.109 98 F CA 1.175 59.334 58.000 0.264 0.000 1.450 98 F CB 0.518 39.638 39.000 0.199 0.000 1.114 98 F HN 0.311 nan 8.300 nan 0.000 0.560 99 V N -2.625 117.622 119.914 0.555 0.000 3.837 99 V HA 0.172 4.292 4.120 0.001 0.000 0.182 99 V C -0.001 176.177 176.094 0.140 0.000 1.356 99 V CA 0.488 62.972 62.300 0.308 0.000 1.260 99 V CB 0.547 32.467 31.823 0.162 0.000 1.287 99 V HN 0.072 nan 8.190 nan 0.000 0.572 100 S N -0.640 114.947 115.700 -0.190 0.000 2.627 100 S HA 0.670 5.140 4.470 0.001 0.000 0.283 100 S C 0.564 174.477 174.600 -1.146 0.000 1.127 100 S CA 0.329 58.156 58.200 -0.622 0.000 0.863 100 S CB 1.771 64.818 63.200 -0.255 0.000 1.121 100 S HN 0.476 nan 8.310 nan 0.000 0.479 101 E N -0.038 119.523 120.200 -1.066 0.000 2.401 101 E HA -0.083 4.268 4.350 0.001 0.000 0.199 101 E C 0.644 177.080 176.600 -0.274 0.000 1.023 101 E CA 1.558 57.578 56.400 -0.635 0.000 0.859 101 E CB -0.698 28.845 29.700 -0.262 0.000 0.780 101 E HN 0.680 nan 8.360 nan 0.000 0.523 102 D N -0.410 119.855 120.400 -0.226 0.000 2.441 102 D HA 0.051 4.692 4.640 0.001 0.000 0.210 102 D C 0.534 176.809 176.300 -0.042 0.000 1.102 102 D CA 0.280 54.196 54.000 -0.141 0.000 0.840 102 D CB 0.013 40.746 40.800 -0.112 0.000 0.990 102 D HN 0.808 nan 8.370 nan 0.000 0.505 103 E N 1.663 121.857 120.200 -0.010 0.000 2.492 103 E HA -0.036 4.315 4.350 0.001 0.000 0.266 103 E C -0.305 176.276 176.600 -0.032 0.000 1.047 103 E CA 0.395 56.764 56.400 -0.053 0.000 0.968 103 E CB 0.598 30.216 29.700 -0.137 0.000 0.960 103 E HN -0.032 nan 8.360 nan 0.000 0.452 104 K N 1.895 122.208 120.400 -0.145 0.000 2.208 104 K HA 0.362 4.683 4.320 0.001 0.000 0.247 104 K C -1.114 175.317 176.600 -0.283 0.000 0.953 104 K CA -0.757 55.479 56.287 -0.086 0.000 0.837 104 K CB 1.116 33.626 32.500 0.017 0.000 1.131 104 K HN 0.413 nan 8.250 nan 0.000 0.431 105 Y N 0.403 120.790 120.300 0.145 0.000 2.446 105 Y HA 0.363 4.913 4.550 0.001 0.000 0.338 105 Y C -0.851 175.179 175.900 0.217 0.000 1.055 105 Y CA -0.769 57.413 58.100 0.137 0.000 1.101 105 Y CB 1.443 39.951 38.460 0.080 0.000 1.221 105 Y HN 0.471 nan 8.280 nan 0.000 0.460 106 Y N 3.485 123.912 120.300 0.211 0.000 2.315 106 Y HA 0.463 5.014 4.550 0.001 0.000 0.324 106 Y C -1.970 174.048 175.900 0.195 0.000 1.062 106 Y CA -1.523 56.639 58.100 0.103 0.000 1.159 106 Y CB 1.086 39.476 38.460 -0.117 0.000 1.145 106 Y HN 0.605 nan 8.280 nan 0.000 0.442 107 L N 6.876 127.918 121.223 -0.302 0.000 2.289 107 L HA 0.681 5.021 4.340 0.001 0.000 0.285 107 L C -0.978 175.607 176.870 -0.475 0.000 1.049 107 L CA -0.267 54.438 54.840 -0.225 0.000 0.804 107 L CB 0.869 42.875 42.059 -0.088 0.000 1.195 107 L HN 0.655 nan 8.230 nan 0.000 0.428 108 R N 4.083 124.470 120.500 -0.189 0.000 2.472 108 R HA 0.351 4.691 4.340 0.001 0.000 0.294 108 R C -0.868 175.493 176.300 0.103 0.000 1.243 108 R CA -0.306 55.747 56.100 -0.078 0.000 1.023 108 R CB 1.106 31.409 30.300 0.005 0.000 1.157 108 R HN 0.898 nan 8.270 nan 0.000 0.530 109 S N 3.514 119.298 115.700 0.141 0.000 2.558 109 S HA 0.004 4.475 4.470 0.001 0.000 0.297 109 S C 0.310 174.977 174.600 0.112 0.000 1.283 109 S CA 0.400 58.716 58.200 0.193 0.000 1.044 109 S CB 0.255 63.624 63.200 0.281 0.000 0.789 109 S HN 0.421 nan 8.310 nan 0.000 0.500 110 L N 1.126 122.405 121.223 0.094 0.000 2.327 110 L HA 0.651 4.991 4.340 0.001 0.000 0.258 110 L C 0.969 177.848 176.870 0.015 0.000 1.024 110 L CA -1.142 53.697 54.840 -0.003 0.000 0.825 110 L CB 1.365 43.416 42.059 -0.013 0.000 1.386 110 L HN 0.731 nan 8.230 nan 0.000 0.417 111 G N -0.436 108.346 108.800 -0.029 0.000 2.750 111 G HA2 0.339 4.299 3.960 0.001 0.000 0.250 111 G HA3 0.339 4.299 3.960 0.001 0.000 0.250 111 G C 0.790 175.684 174.900 -0.010 0.000 1.230 111 G CA 0.473 45.563 45.100 -0.017 0.000 0.883 111 G HN 0.844 nan 8.290 nan 0.000 0.573 112 E N -0.464 119.727 120.200 -0.016 0.000 2.017 112 E HA -0.089 4.262 4.350 0.001 0.000 0.193 112 E C 1.201 177.798 176.600 -0.006 0.000 0.997 112 E CA 1.517 57.907 56.400 -0.017 0.000 0.804 112 E CB -0.320 29.364 29.700 -0.027 0.000 0.757 112 E HN 0.557 nan 8.360 nan 0.000 0.448 113 D N -0.244 120.154 120.400 -0.004 0.000 2.499 113 D HA 0.272 4.913 4.640 0.001 0.000 0.225 113 D C -2.195 174.110 176.300 0.008 0.000 1.124 113 D CA -2.698 51.305 54.000 0.005 0.000 0.938 113 D CB 1.411 42.215 40.800 0.006 0.000 1.014 113 D HN -0.075 nan 8.370 nan 0.000 0.517 114 P HA -0.107 nan 4.420 nan 0.000 0.234 114 P C 1.171 178.499 177.300 0.047 0.000 1.162 114 P CA 0.930 64.038 63.100 0.012 0.000 0.759 114 P CB 0.172 31.893 31.700 0.034 0.000 0.813 115 R N -0.187 120.341 120.500 0.046 0.000 2.173 115 R HA 0.192 4.533 4.340 0.001 0.000 0.208 115 R C 2.127 178.458 176.300 0.051 0.000 1.035 115 R CA 1.826 57.962 56.100 0.059 0.000 1.004 115 R CB -1.527 28.801 30.300 0.047 0.000 0.917 115 R HN 0.373 nan 8.270 nan 0.000 0.462 116 K N 0.433 120.852 120.400 0.032 0.000 2.424 116 K HA 0.215 4.536 4.320 0.001 0.000 0.198 116 K C -0.048 176.559 176.600 0.013 0.000 1.190 116 K CA 0.637 56.940 56.287 0.028 0.000 0.935 116 K CB 0.387 32.901 32.500 0.023 0.000 1.087 116 K HN 0.471 nan 8.250 nan 0.000 0.524 117 D N 0.799 121.197 120.400 -0.003 0.000 2.256 117 D HA 0.360 5.001 4.640 0.001 0.000 0.246 117 D C 0.037 176.299 176.300 -0.062 0.000 1.042 117 D CA -0.371 53.614 54.000 -0.026 0.000 0.841 117 D CB 1.926 42.714 40.800 -0.019 0.000 1.223 117 D HN 0.262 nan 8.370 nan 0.000 0.470 118 V N -0.754 119.091 119.914 -0.115 0.000 2.953 118 V HA 0.664 4.784 4.120 0.001 0.000 0.304 118 V C 0.397 176.423 176.094 -0.112 0.000 1.073 118 V CA -0.878 61.306 62.300 -0.192 0.000 1.064 118 V CB 0.944 32.489 31.823 -0.463 0.000 1.047 118 V HN 0.629 nan 8.190 nan 0.000 0.478 119 A N 2.597 125.365 122.820 -0.088 0.000 2.520 119 A HA 0.412 4.732 4.320 0.001 0.000 0.245 119 A C 0.036 177.667 177.584 0.079 0.000 1.072 119 A CA 0.277 52.324 52.037 0.015 0.000 0.761 119 A CB -0.265 18.764 19.000 0.048 0.000 1.004 119 A HN 1.043 nan 8.150 nan 0.000 0.499 120 D N 2.657 123.140 120.400 0.138 0.000 2.542 120 D HA 0.312 4.952 4.640 0.001 0.000 0.252 120 D C 1.009 177.452 176.300 0.239 0.000 1.222 120 D CA -0.610 53.526 54.000 0.227 0.000 0.895 120 D CB 0.668 41.590 40.800 0.203 0.000 1.207 120 D HN 0.165 nan 8.370 nan 0.000 0.558 121 I N 3.127 123.879 120.570 0.303 0.000 2.145 121 I HA -0.270 3.901 4.170 0.001 0.000 0.244 121 I C 2.386 178.658 176.117 0.258 0.000 1.075 121 I CA 1.238 62.744 61.300 0.343 0.000 1.332 121 I CB -0.631 37.557 38.000 0.313 0.000 1.033 121 I HN 0.560 nan 8.210 nan 0.000 0.410 122 R N 0.682 121.284 120.500 0.169 0.000 2.094 122 R HA -0.213 4.127 4.340 0.001 0.000 0.239 122 R C 2.290 178.619 176.300 0.049 0.000 1.137 122 R CA 1.813 57.950 56.100 0.061 0.000 0.943 122 R CB -0.058 30.233 30.300 -0.014 0.000 0.850 122 R HN 0.422 nan 8.270 nan 0.000 0.433 123 K N -0.252 120.178 120.400 0.050 0.000 2.103 123 K HA -0.130 4.191 4.320 0.001 0.000 0.204 123 K C 1.892 178.462 176.600 -0.051 0.000 1.052 123 K CA 1.209 57.496 56.287 0.001 0.000 0.945 123 K CB 0.074 32.576 32.500 0.003 0.000 0.722 123 K HN 0.373 nan 8.250 nan 0.000 0.443 124 Q N -0.764 119.018 119.800 -0.029 0.000 2.319 124 Q HA 0.132 4.473 4.340 0.001 0.000 0.209 124 Q C -0.391 175.165 176.000 -0.740 0.000 0.884 124 Q CA 0.192 55.824 55.803 -0.286 0.000 0.938 124 Q CB 0.549 29.195 28.738 -0.154 0.000 1.098 124 Q HN 0.134 nan 8.270 nan 0.000 0.517 125 F N -0.742 119.190 119.950 -0.029 0.000 2.753 125 F HA 0.273 4.801 4.527 0.001 0.000 0.379 125 F C -2.227 173.564 175.800 -0.014 0.000 1.419 125 F CA -1.718 56.236 58.000 -0.076 0.000 1.113 125 F CB 1.298 40.250 39.000 -0.080 0.000 2.071 125 F HN -0.121 nan 8.300 nan 0.000 0.563 126 P HA -0.215 nan 4.420 nan 0.000 0.215 126 P C 1.997 179.341 177.300 0.072 0.000 1.163 126 P CA 1.279 64.404 63.100 0.042 0.000 0.894 126 P CB 0.462 32.155 31.700 -0.011 0.000 0.791 127 L N -1.400 119.863 121.223 0.066 0.000 2.012 127 L HA -0.153 4.188 4.340 0.001 0.000 0.210 127 L C 2.510 179.483 176.870 0.172 0.000 1.073 127 L CA 1.753 56.644 54.840 0.086 0.000 0.748 127 L CB -1.849 40.235 42.059 0.041 0.000 0.891 127 L HN -0.007 nan 8.230 nan 0.000 0.431 128 L N -1.003 120.338 121.223 0.198 0.000 2.093 128 L HA -0.186 4.154 4.340 0.001 0.000 0.208 128 L C 2.621 179.754 176.870 0.438 0.000 1.085 128 L CA 0.792 55.819 54.840 0.312 0.000 0.755 128 L CB -0.505 41.599 42.059 0.076 0.000 0.904 128 L HN 0.242 nan 8.230 nan 0.000 0.435 129 K N 0.794 121.364 120.400 0.283 0.000 2.103 129 K HA -0.163 4.158 4.320 0.001 0.000 0.207 129 K C 1.855 178.505 176.600 0.083 0.000 1.048 129 K CA 1.614 58.008 56.287 0.177 0.000 0.930 129 K CB -0.551 31.998 32.500 0.082 0.000 0.716 129 K HN 0.372 nan 8.250 nan 0.000 0.444 130 G N 0.552 109.408 108.800 0.093 0.000 2.625 130 G HA2 -0.165 3.796 3.960 0.001 0.000 0.214 130 G HA3 -0.165 3.796 3.960 0.001 0.000 0.214 130 G C 0.865 175.789 174.900 0.041 0.000 1.132 130 G CA 0.386 45.504 45.100 0.031 0.000 0.782 130 G HN 0.304 nan 8.290 nan 0.000 0.538 131 D N -0.440 120.044 120.400 0.140 0.000 2.349 131 D HA 0.136 4.776 4.640 0.001 0.000 0.215 131 D C 0.482 176.684 176.300 -0.163 0.000 1.016 131 D CA 0.131 54.162 54.000 0.051 0.000 0.870 131 D CB 0.801 41.762 40.800 0.269 0.000 0.917 131 D HN 0.370 nan 8.370 nan 0.000 0.524 132 I N 0.975 121.462 120.570 -0.139 0.000 2.512 132 I HA 0.175 4.345 4.170 0.001 0.000 0.287 132 I C -1.290 174.669 176.117 -0.263 0.000 1.069 132 I CA -0.901 60.262 61.300 -0.227 0.000 1.056 132 I CB 1.170 39.062 38.000 -0.180 0.000 1.229 132 I HN -0.281 nan 8.210 nan 0.000 0.429 133 K N 6.955 127.222 120.400 -0.222 0.000 2.264 133 K HA 0.410 4.730 4.320 0.001 0.000 0.277 133 K C -1.052 175.494 176.600 -0.091 0.000 1.067 133 K CA -0.584 55.564 56.287 -0.231 0.000 0.900 133 K CB 0.629 33.010 32.500 -0.198 0.000 1.124 133 K HN 0.185 nan 8.250 nan 0.000 0.469 134 F N 3.036 122.883 119.950 -0.172 0.000 2.607 134 F HA 0.080 4.608 4.527 0.001 0.000 0.374 134 F C -1.575 174.034 175.800 -0.318 0.000 1.104 134 F CA -2.340 55.552 58.000 -0.180 0.000 1.296 134 F CB -0.569 38.385 39.000 -0.077 0.000 1.085 134 F HN 0.444 nan 8.300 nan 0.000 0.584 135 P HA 0.164 nan 4.420 nan 0.000 0.262 135 P C -0.017 176.847 177.300 -0.726 0.000 1.199 135 P CA 0.172 62.819 63.100 -0.754 0.000 0.763 135 P CB 0.082 31.046 31.700 -1.226 0.000 0.790 136 E N 3.429 123.253 120.200 -0.628 0.000 2.053 136 E HA 0.033 4.383 4.350 0.001 0.000 0.297 136 E C -0.270 176.171 176.600 -0.265 0.000 1.173 136 E CA 0.041 56.142 56.400 -0.499 0.000 1.219 136 E CB -1.378 28.141 29.700 -0.303 0.000 1.103 136 E HN 0.317 nan 8.360 nan 0.000 0.476 137 F N 0.159 119.776 119.950 -0.555 0.000 2.654 137 F HA 0.357 4.885 4.527 0.001 0.000 0.303 137 F C -0.188 175.445 175.800 -0.279 0.000 1.099 137 F CA -1.251 56.540 58.000 -0.348 0.000 1.270 137 F CB -0.392 38.281 39.000 -0.545 0.000 1.024 137 F HN 0.482 nan 8.300 nan 0.000 0.548 138 F N -2.080 117.656 119.950 -0.357 0.000 2.711 138 F HA 0.535 5.062 4.527 0.001 0.000 0.313 138 F C -0.492 175.205 175.800 -0.171 0.000 1.141 138 F CA -2.101 55.632 58.000 -0.446 0.000 0.941 138 F CB 0.618 38.897 39.000 -1.203 0.000 1.349 138 F HN -0.475 nan 8.300 nan 0.000 0.464 139 K N 0.237 120.688 120.400 0.085 0.000 2.326 139 K HA 0.364 4.684 4.320 0.001 0.000 0.275 139 K C 1.081 177.761 176.600 0.135 0.000 1.018 139 K CA 0.520 56.850 56.287 0.072 0.000 0.962 139 K CB 1.170 33.760 32.500 0.149 0.000 0.953 139 K HN 0.957 nan 8.250 nan 0.000 0.475 140 E N 3.608 123.836 120.200 0.046 0.000 2.118 140 E HA -0.239 4.111 4.350 0.001 0.000 0.195 140 E C 1.579 178.324 176.600 0.241 0.000 0.992 140 E CA 2.085 58.546 56.400 0.102 0.000 0.804 140 E CB -0.763 28.948 29.700 0.020 0.000 0.741 140 E HN 0.793 nan 8.360 nan 0.000 0.458 141 E N 0.363 120.686 120.200 0.205 0.000 2.153 141 E HA -0.199 4.151 4.350 0.001 0.000 0.194 141 E C 2.250 179.030 176.600 0.300 0.000 0.988 141 E CA 1.161 57.693 56.400 0.219 0.000 0.811 141 E CB -0.165 29.636 29.700 0.170 0.000 0.746 141 E HN 0.656 nan 8.360 nan 0.000 0.466 142 Q N 0.270 120.294 119.800 0.374 0.000 2.472 142 Q HA -0.007 4.333 4.340 0.001 0.000 0.208 142 Q C 0.274 176.559 176.000 0.475 0.000 0.958 142 Q CA -0.059 56.004 55.803 0.433 0.000 0.932 142 Q CB -0.142 28.925 28.738 0.548 0.000 1.007 142 Q HN 0.225 nan 8.270 nan 0.000 0.508 143 F N 0.193 120.383 119.950 0.401 0.000 2.607 143 F HA -0.072 4.456 4.527 0.001 0.000 0.374 143 F C 0.558 176.546 175.800 0.313 0.000 1.104 143 F CA 0.185 58.415 58.000 0.383 0.000 1.296 143 F CB 0.433 39.668 39.000 0.392 0.000 1.085 143 F HN -0.064 nan 8.300 nan 0.000 0.584 144 F N 3.202 122.626 119.950 -0.876 0.000 2.581 144 F HA 0.369 4.897 4.527 0.001 0.000 0.278 144 F C 0.078 175.477 175.800 -0.669 0.000 1.000 144 F CA 0.744 58.409 58.000 -0.560 0.000 1.230 144 F CB 0.210 39.031 39.000 -0.298 0.000 1.008 144 F HN 0.479 nan 8.300 nan 0.000 0.695 145 S N -0.336 114.789 115.700 -0.958 0.000 2.565 145 S HA 0.562 5.033 4.470 0.001 0.000 0.274 145 S C -1.590 172.895 174.600 -0.191 0.000 1.144 145 S CA -0.193 57.739 58.200 -0.447 0.000 0.849 145 S CB 0.957 64.058 63.200 -0.165 0.000 1.103 145 S HN 0.410 nan 8.310 nan 0.000 0.455 146 S N 1.734 117.482 115.700 0.080 0.000 2.557 146 S HA 0.874 5.344 4.470 0.001 0.000 0.291 146 S C -1.204 173.425 174.600 0.048 0.000 1.116 146 S CA -0.661 57.564 58.200 0.041 0.000 0.992 146 S CB 1.496 64.819 63.200 0.205 0.000 1.028 146 S HN 0.764 nan 8.310 nan 0.000 0.484 147 V N 2.864 122.747 119.914 -0.052 0.000 2.760 147 V HA 0.518 4.639 4.120 0.001 0.000 0.309 147 V C -0.952 175.125 176.094 -0.027 0.000 1.077 147 V CA -0.777 61.537 62.300 0.024 0.000 0.910 147 V CB 1.716 33.553 31.823 0.024 0.000 1.008 147 V HN 0.936 nan 8.190 nan 0.000 0.424 148 F N 3.661 123.629 119.950 0.030 0.000 2.382 148 F HA 0.603 5.131 4.527 0.001 0.000 0.331 148 F C 0.940 176.722 175.800 -0.031 0.000 1.121 148 F CA -0.106 57.894 58.000 0.001 0.000 1.183 148 F CB 0.948 39.926 39.000 -0.037 0.000 1.207 148 F HN 0.230 nan 8.300 nan 0.000 0.555 149 R N 4.491 125.113 120.500 0.203 0.000 2.680 149 R HA 0.387 4.728 4.340 0.001 0.000 0.278 149 R C -1.547 174.805 176.300 0.087 0.000 1.582 149 R CA -0.377 55.766 56.100 0.072 0.000 1.177 149 R CB 1.059 31.407 30.300 0.082 0.000 1.232 149 R HN 0.581 nan 8.270 nan 0.000 0.528 150 I N 0.879 121.465 120.570 0.026 0.000 2.493 150 I HA 0.481 4.651 4.170 0.001 0.000 0.298 150 I C 0.177 176.358 176.117 0.106 0.000 0.998 150 I CA -0.523 60.799 61.300 0.036 0.000 1.137 150 I CB 2.174 40.178 38.000 0.006 0.000 1.310 150 I HN 0.464 nan 8.210 nan 0.000 0.445 151 S N 3.341 119.145 115.700 0.174 0.000 2.543 151 S HA 0.494 4.964 4.470 0.001 0.000 0.274 151 S C -0.907 173.884 174.600 0.319 0.000 1.149 151 S CA -0.716 57.659 58.200 0.292 0.000 0.866 151 S CB 1.513 64.906 63.200 0.321 0.000 1.111 151 S HN 0.476 nan 8.310 nan 0.000 0.457 152 S N 3.460 119.352 115.700 0.320 0.000 2.576 152 S HA 0.468 4.938 4.470 0.001 0.000 0.276 152 S C -2.516 172.215 174.600 0.217 0.000 1.339 152 S CA -0.577 57.812 58.200 0.316 0.000 1.039 152 S CB 0.302 63.673 63.200 0.284 0.000 0.902 152 S HN 0.682 nan 8.310 nan 0.000 0.516 153 P HA 0.294 nan 4.420 nan 0.000 0.271 153 P C 0.918 178.269 177.300 0.085 0.000 1.218 153 P CA 0.341 63.524 63.100 0.138 0.000 0.780 153 P CB 0.357 32.143 31.700 0.143 0.000 0.901 154 G N 1.232 110.062 108.800 0.049 0.000 2.234 154 G HA2 -0.229 3.732 3.960 0.001 0.000 0.235 154 G HA3 -0.229 3.732 3.960 0.001 0.000 0.235 154 G C 0.014 174.914 174.900 0.000 0.000 0.997 154 G CA -0.337 44.778 45.100 0.025 0.000 0.623 154 G HN 0.560 nan 8.290 nan 0.000 0.514 155 L N 1.122 122.343 121.223 -0.004 0.000 2.485 155 L HA 0.426 4.766 4.340 0.001 0.000 0.275 155 L C 0.520 177.321 176.870 -0.114 0.000 1.207 155 L CA 0.369 55.171 54.840 -0.063 0.000 0.855 155 L CB 1.175 43.189 42.059 -0.074 0.000 1.114 155 L HN 0.448 nan 8.230 nan 0.000 0.485 156 Q N 4.746 124.455 119.800 -0.152 0.000 2.303 156 Q HA 0.365 4.706 4.340 0.001 0.000 0.267 156 Q C -1.469 174.370 176.000 -0.269 0.000 1.011 156 Q CA -0.639 55.063 55.803 -0.168 0.000 0.740 156 Q CB 1.551 30.241 28.738 -0.079 0.000 1.250 156 Q HN 0.611 nan 8.270 nan 0.000 0.458 157 L N 4.738 125.716 121.223 -0.409 0.000 2.319 157 L HA 0.269 4.609 4.340 0.001 0.000 0.280 157 L C 0.112 176.730 176.870 -0.420 0.000 1.099 157 L CA -0.757 53.673 54.840 -0.682 0.000 0.828 157 L CB 0.051 41.605 42.059 -0.842 0.000 1.150 157 L HN 0.662 nan 8.230 nan 0.000 0.442 158 W N 2.909 124.137 121.300 -0.121 0.000 2.576 158 W HA -0.006 4.654 4.660 0.001 0.000 0.339 158 W C 0.098 176.632 176.519 0.026 0.000 1.170 158 W CA -0.584 56.736 57.345 -0.041 0.000 1.370 158 W CB -0.854 28.594 29.460 -0.020 0.000 1.187 158 W HN 0.367 nan 8.180 nan 0.000 0.584 159 T N 4.529 119.266 114.554 0.306 0.000 2.814 159 T HA 0.173 4.523 4.350 0.001 0.000 0.297 159 T C 0.107 175.027 174.700 0.367 0.000 0.956 159 T CA -0.059 62.176 62.100 0.225 0.000 1.123 159 T CB -0.267 68.736 68.868 0.225 0.000 0.902 159 T HN 0.632 nan 8.240 nan 0.000 0.528 160 H N 1.075 120.267 119.070 0.202 0.000 2.966 160 H HA 0.523 5.079 4.556 0.001 0.000 0.330 160 H C -1.451 173.928 175.328 0.085 0.000 1.292 160 H CA -1.105 55.069 56.048 0.209 0.000 1.127 160 H CB 1.095 30.926 29.762 0.114 0.000 1.863 160 H HN 0.660 nan 8.280 nan 0.000 0.543 161 Y N -0.200 120.107 120.300 0.012 0.000 2.598 161 Y HA 0.642 5.193 4.550 0.001 0.000 0.340 161 Y C -1.335 174.627 175.900 0.103 0.000 1.038 161 Y CA -0.969 57.031 58.100 -0.168 0.000 1.100 161 Y CB 1.789 39.849 38.460 -0.666 0.000 1.281 161 Y HN 0.494 nan 8.280 nan 0.000 0.488 162 D N 0.627 121.096 120.400 0.115 0.000 2.477 162 D HA 0.287 4.927 4.640 0.001 0.000 0.234 162 D C -0.041 176.220 176.300 -0.065 0.000 1.048 162 D CA -0.679 53.270 54.000 -0.086 0.000 0.959 162 D CB 2.784 43.548 40.800 -0.059 0.000 1.408 162 D HN 0.531 nan 8.370 nan 0.000 0.496 163 V N 0.129 119.929 119.914 -0.190 0.000 3.506 163 V HA 0.040 4.160 4.120 0.001 0.000 0.263 163 V C 0.718 176.752 176.094 -0.101 0.000 1.203 163 V CA 0.795 63.054 62.300 -0.068 0.000 1.133 163 V CB -0.097 31.695 31.823 -0.051 0.000 0.802 163 V HN 0.392 nan 8.190 nan 0.000 0.459 164 M N -0.224 119.188 119.600 -0.313 0.000 2.444 164 M HA 0.409 4.890 4.480 0.001 0.000 0.319 164 M C -0.455 175.666 176.300 -0.298 0.000 1.183 164 M CA -0.454 54.634 55.300 -0.353 0.000 1.032 164 M CB 0.793 33.055 32.600 -0.563 0.000 1.569 164 M HN -0.022 nan 8.290 nan 0.000 0.468 165 D N 1.868 121.962 120.400 -0.510 0.000 2.357 165 D HA 0.263 4.903 4.640 0.001 0.000 0.242 165 D C -0.472 175.379 176.300 -0.748 0.000 1.153 165 D CA 0.554 54.082 54.000 -0.787 0.000 0.918 165 D CB 0.605 40.609 40.800 -1.326 0.000 1.181 165 D HN 0.447 nan 8.370 nan 0.000 0.435 166 N N 1.278 119.661 118.700 -0.528 0.000 2.542 166 N HA 0.145 4.885 4.740 0.001 0.000 0.288 166 N C -1.945 173.633 175.510 0.113 0.000 1.115 166 N CA -0.519 52.478 53.050 -0.089 0.000 0.924 166 N CB 0.657 39.130 38.487 -0.022 0.000 1.526 166 N HN 0.047 nan 8.380 nan 0.000 0.515 167 L N 2.978 124.365 121.223 0.272 0.000 2.265 167 L HA 0.450 4.791 4.340 0.001 0.000 0.288 167 L C -0.069 176.754 176.870 -0.079 0.000 1.058 167 L CA -0.317 54.611 54.840 0.147 0.000 0.809 167 L CB 0.744 42.882 42.059 0.131 0.000 1.179 167 L HN 0.575 nan 8.230 nan 0.000 0.429 168 L N 6.083 127.260 121.223 -0.077 0.000 2.277 168 L HA 0.477 4.818 4.340 0.001 0.000 0.284 168 L C -0.489 176.333 176.870 -0.081 0.000 1.028 168 L CA -0.421 54.349 54.840 -0.116 0.000 0.835 168 L CB 0.915 42.905 42.059 -0.115 0.000 1.215 168 L HN 0.498 nan 8.230 nan 0.000 0.425 169 I N 4.622 125.133 120.570 -0.098 0.000 2.306 169 I HA 0.137 4.307 4.170 0.001 0.000 0.288 169 I C -0.037 176.041 176.117 -0.065 0.000 1.036 169 I CA -0.474 60.777 61.300 -0.083 0.000 1.221 169 I CB 1.428 39.369 38.000 -0.098 0.000 1.385 169 I HN 0.553 nan 8.210 nan 0.000 0.472 170 Q N 5.501 125.269 119.800 -0.053 0.000 2.381 170 Q HA 0.121 4.462 4.340 0.001 0.000 0.243 170 Q C 0.441 176.410 176.000 -0.050 0.000 1.154 170 Q CA 0.123 55.901 55.803 -0.042 0.000 0.899 170 Q CB 0.980 29.696 28.738 -0.036 0.000 1.396 170 Q HN 0.640 nan 8.270 nan 0.000 0.485 171 V N 2.458 122.351 119.914 -0.034 0.000 2.548 171 V HA 0.004 4.125 4.120 0.001 0.000 0.249 171 V C 0.542 176.619 176.094 -0.029 0.000 1.055 171 V CA 1.499 63.760 62.300 -0.065 0.000 1.065 171 V CB -0.012 31.798 31.823 -0.020 0.000 0.681 171 V HN 0.713 nan 8.190 nan 0.000 0.462 172 T N -1.325 113.230 114.554 0.003 0.000 2.982 172 T HA 0.597 4.948 4.350 0.001 0.000 0.321 172 T C -0.219 174.450 174.700 -0.052 0.000 1.229 172 T CA 0.091 62.194 62.100 0.004 0.000 1.044 172 T CB 1.695 70.601 68.868 0.064 0.000 1.184 172 T HN 0.803 nan 8.240 nan 0.000 0.477 173 G N 0.823 109.605 108.800 -0.031 0.000 2.710 173 G HA2 0.413 4.373 3.960 0.001 0.000 0.668 173 G HA3 0.413 4.373 3.960 0.001 0.000 0.668 173 G C -0.778 174.109 174.900 -0.021 0.000 1.320 173 G CA -0.156 44.920 45.100 -0.040 0.000 0.860 173 G HN 1.082 nan 8.290 nan 0.000 0.538 174 K N -0.080 120.315 120.400 -0.009 0.000 2.316 174 K HA 0.917 5.237 4.320 0.001 0.000 0.251 174 K C -0.263 176.334 176.600 -0.005 0.000 0.934 174 K CA -0.126 56.159 56.287 -0.003 0.000 0.802 174 K CB 2.105 34.611 32.500 0.010 0.000 1.171 174 K HN 0.948 nan 8.250 nan 0.000 0.426 175 K N 1.624 122.021 120.400 -0.005 0.000 2.579 175 K HA 0.294 4.615 4.320 0.001 0.000 0.250 175 K C -0.939 175.660 176.600 -0.001 0.000 0.952 175 K CA -0.642 55.641 56.287 -0.007 0.000 0.857 175 K CB 1.426 33.918 32.500 -0.013 0.000 1.123 175 K HN 0.651 nan 8.250 nan 0.000 0.433 176 R N 3.859 124.361 120.500 0.002 0.000 2.210 176 R HA 0.233 4.574 4.340 0.001 0.000 0.338 176 R C -1.155 175.146 176.300 0.002 0.000 1.062 176 R CA -0.295 55.808 56.100 0.006 0.000 0.902 176 R CB 0.989 31.297 30.300 0.013 0.000 1.050 176 R HN 0.342 nan 8.270 nan 0.000 0.461 177 V N 6.564 126.478 119.914 -0.000 0.000 2.409 177 V HA 0.408 4.528 4.120 0.001 0.000 0.291 177 V C -0.733 175.355 176.094 -0.010 0.000 1.020 177 V CA -0.644 61.658 62.300 0.003 0.000 0.848 177 V CB 1.671 33.497 31.823 0.005 0.000 0.990 177 V HN 0.565 nan 8.190 nan 0.000 0.430 178 V N 7.917 127.817 119.914 -0.023 0.000 2.472 178 V HA 0.746 4.866 4.120 0.001 0.000 0.290 178 V C -0.712 175.302 176.094 -0.134 0.000 1.037 178 V CA -0.236 62.002 62.300 -0.103 0.000 0.908 178 V CB 1.479 33.196 31.823 -0.176 0.000 0.985 178 V HN 0.876 nan 8.190 nan 0.000 0.454 179 L N 5.898 127.025 121.223 -0.161 0.000 2.303 179 L HA 0.738 5.079 4.340 0.001 0.000 0.266 179 L C -0.840 175.877 176.870 -0.256 0.000 1.011 179 L CA -0.263 54.558 54.840 -0.032 0.000 0.818 179 L CB 1.881 44.009 42.059 0.116 0.000 1.326 179 L HN 0.636 nan 8.230 nan 0.000 0.435 180 F N -0.693 119.497 119.950 0.400 0.000 2.547 180 F HA 0.450 4.977 4.527 0.001 0.000 0.316 180 F C 0.412 176.245 175.800 0.056 0.000 1.121 180 F CA -0.785 57.388 58.000 0.287 0.000 0.911 180 F CB 2.078 41.165 39.000 0.146 0.000 1.179 180 F HN 0.394 nan 8.300 nan 0.000 0.443 181 S N 3.437 119.050 115.700 -0.145 0.000 2.558 181 S HA 0.069 4.539 4.470 0.001 0.000 0.287 181 S C -1.641 172.667 174.600 -0.487 0.000 1.321 181 S CA -0.725 56.863 58.200 -1.020 0.000 1.048 181 S CB 0.814 63.684 63.200 -0.551 0.000 0.844 181 S HN 0.426 nan 8.310 nan 0.000 0.512 182 P HA 0.000 nan 4.420 nan 0.000 0.220 182 P C 1.037 178.195 177.300 -0.237 0.000 1.148 182 P CA 1.036 63.926 63.100 -0.349 0.000 0.803 182 P CB 0.039 31.414 31.700 -0.542 0.000 0.782 183 R N -0.551 119.755 120.500 -0.324 0.000 2.235 183 R HA -0.036 4.305 4.340 0.001 0.000 0.213 183 R C 0.779 176.892 176.300 -0.311 0.000 1.059 183 R CA 0.800 56.725 56.100 -0.292 0.000 0.997 183 R CB -0.512 29.636 30.300 -0.253 0.000 0.884 183 R HN 0.140 nan 8.270 nan 0.000 0.462 184 D N 0.333 120.567 120.400 -0.277 0.000 2.344 184 D HA 0.061 4.702 4.640 0.001 0.000 0.242 184 D C 1.182 177.239 176.300 -0.404 0.000 1.159 184 D CA 0.187 53.958 54.000 -0.382 0.000 0.859 184 D CB 0.274 40.971 40.800 -0.171 0.000 0.925 184 D HN 0.194 nan 8.370 nan 0.000 0.510 185 A N 1.212 123.848 122.820 -0.307 0.000 1.948 185 A HA -0.254 4.066 4.320 0.001 0.000 0.220 185 A C 2.094 179.517 177.584 -0.269 0.000 1.177 185 A CA 1.471 53.351 52.037 -0.262 0.000 0.636 185 A CB -0.486 18.439 19.000 -0.124 0.000 0.815 185 A HN 0.388 nan 8.150 nan 0.000 0.449 186 Q N -2.207 117.420 119.800 -0.289 0.000 2.378 186 Q HA -0.117 4.224 4.340 0.001 0.000 0.205 186 Q C 0.679 176.640 176.000 -0.065 0.000 0.954 186 Q CA 1.082 56.767 55.803 -0.198 0.000 0.901 186 Q CB -0.248 28.363 28.738 -0.211 0.000 0.981 186 Q HN 0.677 nan 8.270 nan 0.000 0.483 187 Y N 0.183 120.391 120.300 -0.154 0.000 2.457 187 Y HA 0.309 4.859 4.550 0.001 0.000 0.263 187 Y C 1.421 177.388 175.900 0.111 0.000 1.164 187 Y CA -0.443 57.620 58.100 -0.061 0.000 1.274 187 Y CB 0.371 38.778 38.460 -0.090 0.000 1.097 187 Y HN 0.068 nan 8.280 nan 0.000 0.523 188 L N -2.152 119.148 121.223 0.129 0.000 2.575 188 L HA 0.101 4.441 4.340 0.001 0.000 0.228 188 L C -0.500 176.546 176.870 0.295 0.000 1.075 188 L CA 0.068 54.959 54.840 0.085 0.000 0.867 188 L CB 0.250 42.053 42.059 -0.427 0.000 1.097 188 L HN -0.022 nan 8.230 nan 0.000 0.485 189 Y N -0.560 119.683 120.300 -0.095 0.000 3.027 189 Y HA -0.148 4.403 4.550 0.001 0.000 0.146 189 Y C -0.655 175.214 175.900 -0.052 0.000 1.924 189 Y CA -0.695 57.380 58.100 -0.042 0.000 1.039 189 Y CB -2.155 36.285 38.460 -0.034 0.000 1.555 189 Y HN -0.083 nan 8.280 nan 0.000 0.371 190 L N 1.028 122.304 121.223 0.088 0.000 2.290 190 L HA 0.371 4.712 4.340 0.001 0.000 0.284 190 L C 0.502 177.434 176.870 0.105 0.000 1.078 190 L CA -0.663 54.239 54.840 0.104 0.000 0.815 190 L CB 1.313 43.453 42.059 0.135 0.000 1.162 190 L HN 0.157 nan 8.230 nan 0.000 0.435 191 K N 2.623 123.085 120.400 0.103 0.000 2.357 191 K HA 0.681 5.001 4.320 0.001 0.000 0.251 191 K C 0.579 177.239 176.600 0.099 0.000 1.069 191 K CA 0.042 56.378 56.287 0.082 0.000 0.994 191 K CB 0.477 33.006 32.500 0.049 0.000 1.411 191 K HN 1.063 nan 8.250 nan 0.000 0.450 192 G N 1.417 110.283 108.800 0.110 0.000 2.498 192 G HA2 -0.347 3.614 3.960 0.001 0.000 0.251 192 G HA3 -0.347 3.614 3.960 0.001 0.000 0.251 192 G C 0.964 175.979 174.900 0.193 0.000 1.170 192 G CA 0.264 45.435 45.100 0.118 0.000 0.944 192 G HN 0.936 nan 8.290 nan 0.000 0.567 193 T N -0.943 113.694 114.554 0.137 0.000 3.252 193 T HA 0.615 4.965 4.350 0.001 0.000 0.250 193 T C 0.725 175.590 174.700 0.274 0.000 1.123 193 T CA 2.124 64.302 62.100 0.130 0.000 1.006 193 T CB -0.330 68.342 68.868 -0.326 0.000 0.992 193 T HN 1.679 nan 8.240 nan 0.000 0.547 194 K N 0.762 121.310 120.400 0.247 0.000 2.340 194 K HA 0.792 5.113 4.320 0.001 0.000 0.244 194 K C -0.208 176.501 176.600 0.182 0.000 0.973 194 K CA -0.651 55.779 56.287 0.238 0.000 0.828 194 K CB 1.744 34.305 32.500 0.102 0.000 1.226 194 K HN 0.251 nan 8.250 nan 0.000 0.437 195 S N -0.125 115.658 115.700 0.138 0.000 2.565 195 S HA 0.280 4.751 4.470 0.001 0.000 0.290 195 S C 0.212 174.764 174.600 -0.080 0.000 1.150 195 S CA -0.244 57.958 58.200 0.003 0.000 1.058 195 S CB 1.074 64.225 63.200 -0.082 0.000 1.032 195 S HN 0.622 nan 8.310 nan 0.000 0.510 196 E N 1.754 121.843 120.200 -0.186 0.000 2.502 196 E HA 0.074 4.425 4.350 0.001 0.000 0.194 196 E C -0.289 175.976 176.600 -0.559 0.000 1.062 196 E CA 0.192 56.432 56.400 -0.267 0.000 0.867 196 E CB 0.253 29.858 29.700 -0.157 0.000 0.888 196 E HN 0.485 nan 8.360 nan 0.000 0.510 197 V N 2.683 122.151 119.914 -0.744 0.000 2.356 197 V HA 0.034 4.154 4.120 0.001 0.000 0.258 197 V C 1.250 177.063 176.094 -0.468 0.000 1.065 197 V CA 0.134 61.889 62.300 -0.908 0.000 0.935 197 V CB 0.356 31.378 31.823 -1.335 0.000 1.061 197 V HN 0.204 nan 8.190 nan 0.000 0.484 198 L N 2.234 123.291 121.223 -0.276 0.000 2.049 198 L HA 0.080 4.421 4.340 0.001 0.000 0.203 198 L C 1.450 178.261 176.870 -0.099 0.000 1.074 198 L CA 0.783 55.556 54.840 -0.112 0.000 0.749 198 L CB -0.171 41.871 42.059 -0.029 0.000 0.907 198 L HN 0.609 nan 8.230 nan 0.000 0.439 199 N N 1.240 119.873 118.700 -0.113 0.000 2.402 199 N HA 0.054 4.794 4.740 0.001 0.000 0.252 199 N C 0.646 176.091 175.510 -0.109 0.000 1.118 199 N CA 0.053 53.062 53.050 -0.068 0.000 0.945 199 N CB 0.950 39.416 38.487 -0.036 0.000 1.147 199 N HN 0.292 nan 8.380 nan 0.000 0.495 200 I N -0.382 120.181 120.570 -0.013 0.000 3.603 200 I HA 0.198 4.369 4.170 0.001 0.000 0.297 200 I C 0.411 176.671 176.117 0.239 0.000 1.269 200 I CA 0.182 61.557 61.300 0.125 0.000 1.361 200 I CB 0.267 38.459 38.000 0.320 0.000 1.063 200 I HN 0.103 nan 8.210 nan 0.000 0.448 201 D N 1.633 122.114 120.400 0.134 0.000 2.146 201 D HA -0.083 4.558 4.640 0.001 0.000 0.209 201 D C 0.843 177.215 176.300 0.120 0.000 0.973 201 D CA 1.203 55.280 54.000 0.128 0.000 0.860 201 D CB -0.116 40.736 40.800 0.087 0.000 1.015 201 D HN 0.444 nan 8.370 nan 0.000 0.465 202 N N 1.165 119.912 118.700 0.078 0.000 2.990 202 N HA 0.151 4.891 4.740 0.001 0.000 0.288 202 N C -2.640 172.896 175.510 0.044 0.000 1.624 202 N CA -1.369 51.720 53.050 0.064 0.000 0.961 202 N CB 1.062 39.575 38.487 0.044 0.000 1.259 202 N HN -0.077 nan 8.380 nan 0.000 0.489 203 P HA 0.017 nan 4.420 nan 0.000 0.269 203 P C -0.639 176.684 177.300 0.037 0.000 1.209 203 P CA 0.004 63.103 63.100 -0.003 0.000 0.776 203 P CB 0.848 32.563 31.700 0.024 0.000 0.876 204 D N 2.491 122.914 120.400 0.038 0.000 2.416 204 D HA 0.039 4.680 4.640 0.001 0.000 0.240 204 D C 1.098 177.409 176.300 0.019 0.000 1.250 204 D CA 0.065 54.078 54.000 0.022 0.000 0.967 204 D CB -0.442 40.353 40.800 -0.009 0.000 1.059 204 D HN 0.220 nan 8.370 nan 0.000 0.512 205 L N 2.436 123.680 121.223 0.034 0.000 2.376 205 L HA -0.017 4.323 4.340 0.001 0.000 0.219 205 L C 2.250 179.124 176.870 0.007 0.000 1.133 205 L CA 0.666 55.538 54.840 0.053 0.000 0.816 205 L CB -0.220 41.879 42.059 0.066 0.000 0.933 205 L HN 0.382 nan 8.230 nan 0.000 0.449 206 A N -0.061 122.739 122.820 -0.034 0.000 2.067 206 A HA -0.145 4.175 4.320 0.001 0.000 0.217 206 A C 2.392 179.903 177.584 -0.122 0.000 1.156 206 A CA 1.173 53.176 52.037 -0.056 0.000 0.683 206 A CB -0.118 18.850 19.000 -0.052 0.000 0.808 206 A HN 0.288 nan 8.150 nan 0.000 0.455 207 K N -1.955 118.301 120.400 -0.241 0.000 2.202 207 K HA 0.065 4.386 4.320 0.001 0.000 0.201 207 K C -0.788 175.386 176.600 -0.710 0.000 1.051 207 K CA 0.466 56.439 56.287 -0.523 0.000 0.977 207 K CB 0.189 32.235 32.500 -0.756 0.000 0.792 207 K HN 0.448 nan 8.250 nan 0.000 0.469 208 Y N 0.078 120.307 120.300 -0.119 0.000 2.787 208 Y HA 0.291 4.842 4.550 0.001 0.000 0.352 208 Y C -2.265 173.669 175.900 0.056 0.000 1.027 208 Y CA -2.718 55.248 58.100 -0.224 0.000 1.219 208 Y CB 1.402 39.398 38.460 -0.774 0.000 1.110 208 Y HN 0.060 nan 8.280 nan 0.000 0.614 209 P HA -0.163 nan 4.420 nan 0.000 0.214 209 P C 1.453 178.862 177.300 0.181 0.000 1.162 209 P CA 1.244 64.450 63.100 0.177 0.000 0.879 209 P CB 0.423 32.196 31.700 0.123 0.000 0.786 210 L N -1.923 119.461 121.223 0.268 0.000 2.265 210 L HA -0.091 4.250 4.340 0.001 0.000 0.215 210 L C 2.247 179.149 176.870 0.054 0.000 1.117 210 L CA 1.193 56.066 54.840 0.055 0.000 0.782 210 L CB -2.199 39.888 42.059 0.046 0.000 0.914 210 L HN -0.019 nan 8.230 nan 0.000 0.441 211 F N 0.999 121.045 119.950 0.160 0.000 2.192 211 F HA -0.275 4.253 4.527 0.001 0.000 0.301 211 F C 2.359 178.136 175.800 -0.037 0.000 1.079 211 F CA 1.426 59.446 58.000 0.035 0.000 1.303 211 F CB 0.099 39.054 39.000 -0.074 0.000 1.024 211 F HN 0.099 nan 8.300 nan 0.000 0.494 212 S N 0.108 115.772 115.700 -0.060 0.000 2.447 212 S HA -0.117 4.354 4.470 0.001 0.000 0.233 212 S C 1.641 176.104 174.600 -0.228 0.000 1.006 212 S CA 0.743 58.864 58.200 -0.132 0.000 0.957 212 S CB -0.270 62.918 63.200 -0.019 0.000 0.773 212 S HN 0.404 nan 8.310 nan 0.000 0.507 213 K N 1.713 121.884 120.400 -0.382 0.000 2.432 213 K HA 0.200 4.521 4.320 0.001 0.000 0.196 213 K C 0.710 177.203 176.600 -0.179 0.000 1.038 213 K CA 0.250 56.240 56.287 -0.495 0.000 0.986 213 K CB -0.192 31.563 32.500 -1.242 0.000 0.782 213 K HN 0.352 nan 8.250 nan 0.000 0.485 214 A N 2.051 124.798 122.820 -0.122 0.000 2.409 214 A HA 0.379 4.699 4.320 0.001 0.000 0.267 214 A C 0.376 178.021 177.584 0.103 0.000 1.127 214 A CA -0.274 51.824 52.037 0.102 0.000 0.795 214 A CB -0.026 18.853 19.000 -0.201 0.000 1.061 214 A HN 0.389 nan 8.150 nan 0.000 0.502 215 R N 3.336 123.951 120.500 0.193 0.000 2.288 215 R HA 0.342 4.683 4.340 0.001 0.000 0.330 215 R C 0.089 176.452 176.300 0.104 0.000 1.069 215 R CA -0.158 56.003 56.100 0.100 0.000 0.941 215 R CB -0.380 29.952 30.300 0.053 0.000 0.998 215 R HN 0.852 nan 8.270 nan 0.000 0.452 216 R N 2.174 122.631 120.500 -0.072 0.000 2.298 216 R HA 0.240 4.581 4.340 0.001 0.000 0.310 216 R C -0.881 175.240 176.300 -0.298 0.000 1.068 216 R CA 0.082 56.017 56.100 -0.274 0.000 0.957 216 R CB 0.627 30.737 30.300 -0.317 0.000 1.003 216 R HN 0.746 nan 8.270 nan 0.000 0.454 217 Y N 1.550 121.694 120.300 -0.261 0.000 2.320 217 Y HA 0.228 4.779 4.550 0.001 0.000 0.334 217 Y C 0.490 176.277 175.900 -0.189 0.000 1.055 217 Y CA -0.551 57.463 58.100 -0.144 0.000 1.143 217 Y CB 1.394 39.833 38.460 -0.035 0.000 1.193 217 Y HN 0.373 nan 8.280 nan 0.000 0.477 218 E N 3.273 123.464 120.200 -0.015 0.000 2.222 218 E HA 0.609 4.960 4.350 0.001 0.000 0.267 218 E C -1.243 175.368 176.600 0.019 0.000 0.884 218 E CA -0.868 55.510 56.400 -0.037 0.000 0.764 218 E CB 1.975 31.623 29.700 -0.085 0.000 1.169 218 E HN 0.743 nan 8.360 nan 0.000 0.413 219 C N -0.380 118.927 119.300 0.013 0.000 3.241 219 C HA 0.772 5.233 4.460 0.001 0.000 0.312 219 C C -0.375 174.623 174.990 0.013 0.000 1.350 219 C CA -0.806 58.224 59.018 0.020 0.000 1.415 219 C CB 1.462 29.212 27.740 0.016 0.000 1.770 219 C HN 0.565 nan 8.230 nan 0.000 0.466 220 S N 1.285 116.994 115.700 0.016 0.000 2.552 220 S HA 0.725 5.195 4.470 0.001 0.000 0.314 220 S C -0.819 173.784 174.600 0.005 0.000 1.099 220 S CA -0.317 57.890 58.200 0.011 0.000 1.070 220 S CB 0.756 63.966 63.200 0.017 0.000 0.998 220 S HN 0.616 nan 8.310 nan 0.000 0.474 221 L N 3.634 124.856 121.223 -0.002 0.000 2.334 221 L HA 0.714 5.054 4.340 0.001 0.000 0.277 221 L C 0.625 177.490 176.870 -0.009 0.000 1.075 221 L CA 0.060 54.896 54.840 -0.008 0.000 0.804 221 L CB 0.747 42.797 42.059 -0.015 0.000 1.174 221 L HN 0.839 nan 8.230 nan 0.000 0.438 222 E N 1.638 121.830 120.200 -0.012 0.000 2.359 222 E HA 0.811 5.162 4.350 0.001 0.000 0.266 222 E C -0.310 176.276 176.600 -0.023 0.000 0.920 222 E CA -0.639 55.754 56.400 -0.012 0.000 0.788 222 E CB 1.153 30.849 29.700 -0.006 0.000 1.279 222 E HN 0.940 nan 8.360 nan 0.000 0.438 223 A N -0.463 122.344 122.820 -0.023 0.000 2.600 223 A HA 0.416 4.736 4.320 0.001 0.000 0.244 223 A C 1.770 179.324 177.584 -0.049 0.000 1.016 223 A CA 1.836 53.851 52.037 -0.036 0.000 0.778 223 A CB -1.099 17.884 19.000 -0.028 0.000 0.920 223 A HN 2.534 nan 8.150 nan 0.000 0.513 224 G N 2.107 110.864 108.800 -0.071 0.000 2.268 224 G HA2 -0.216 3.745 3.960 0.001 0.000 0.240 224 G HA3 -0.216 3.745 3.960 0.001 0.000 0.240 224 G C 0.049 174.911 174.900 -0.063 0.000 1.010 224 G CA 0.388 45.442 45.100 -0.078 0.000 0.618 224 G HN 0.876 nan 8.290 nan 0.000 0.516 225 D N 0.608 120.981 120.400 -0.045 0.000 2.382 225 D HA 0.485 5.126 4.640 0.001 0.000 0.245 225 D C 0.275 176.554 176.300 -0.034 0.000 1.120 225 D CA 0.158 54.139 54.000 -0.031 0.000 0.890 225 D CB 1.858 42.647 40.800 -0.019 0.000 1.201 225 D HN 0.190 nan 8.370 nan 0.000 0.433 226 V N 3.381 123.282 119.914 -0.020 0.000 2.384 226 V HA 0.227 4.347 4.120 0.001 0.000 0.287 226 V C -0.135 175.973 176.094 0.023 0.000 1.020 226 V CA -0.871 61.422 62.300 -0.013 0.000 0.850 226 V CB 1.586 33.401 31.823 -0.015 0.000 0.987 226 V HN 0.307 nan 8.190 nan 0.000 0.436 227 L N 5.926 127.158 121.223 0.014 0.000 2.289 227 L HA 0.617 4.957 4.340 0.001 0.000 0.285 227 L C -0.803 176.117 176.870 0.084 0.000 1.049 227 L CA -0.098 54.758 54.840 0.026 0.000 0.804 227 L CB 1.172 43.210 42.059 -0.035 0.000 1.195 227 L HN 0.569 nan 8.230 nan 0.000 0.428 228 F N 6.601 126.539 119.950 -0.019 0.000 2.391 228 F HA 0.601 5.129 4.527 0.001 0.000 0.359 228 F C -0.725 175.023 175.800 -0.087 0.000 1.122 228 F CA -0.826 57.196 58.000 0.036 0.000 1.120 228 F CB 0.533 39.646 39.000 0.190 0.000 1.142 228 F HN 0.336 nan 8.300 nan 0.000 0.483 229 I N 8.921 129.031 120.570 -0.766 0.000 2.354 229 I HA 0.319 4.490 4.170 0.001 0.000 0.286 229 I C -2.333 173.121 176.117 -1.105 0.000 1.007 229 I CA -2.199 58.589 61.300 -0.854 0.000 1.167 229 I CB 1.260 38.925 38.000 -0.558 0.000 1.320 229 I HN 0.436 nan 8.210 nan 0.000 0.458 230 P HA 0.130 nan 4.420 nan 0.000 0.271 230 P C -0.189 176.983 177.300 -0.212 0.000 1.218 230 P CA -0.328 62.337 63.100 -0.724 0.000 0.780 230 P CB 0.667 32.086 31.700 -0.469 0.000 0.901 231 A N 2.885 125.617 122.820 -0.145 0.000 2.555 231 A HA 0.178 4.499 4.320 0.001 0.000 0.233 231 A C 0.737 178.351 177.584 0.050 0.000 1.060 231 A CA 0.477 52.495 52.037 -0.032 0.000 0.759 231 A CB -0.965 18.024 19.000 -0.018 0.000 0.995 231 A HN 0.605 nan 8.150 nan 0.000 0.506 232 L N -1.351 119.897 121.223 0.043 0.000 4.549 232 L HA -0.187 4.153 4.340 0.001 0.000 0.390 232 L C 0.298 176.940 176.870 -0.381 0.000 0.767 232 L CA 1.482 56.205 54.840 -0.196 0.000 2.397 232 L CB -2.581 39.303 42.059 -0.293 0.000 1.175 232 L HN 0.859 nan 8.230 nan 0.000 0.633 233 W N 0.769 121.919 121.300 -0.249 0.000 2.322 233 W HA 0.345 5.005 4.660 0.001 0.000 0.328 233 W C 0.771 177.254 176.519 -0.060 0.000 1.395 233 W CA 0.075 57.320 57.345 -0.166 0.000 1.267 233 W CB -0.121 29.238 29.460 -0.169 0.000 1.259 233 W HN -0.130 nan 8.180 nan 0.000 0.560 234 F N 4.957 125.087 119.950 0.300 0.000 2.456 234 F HA 0.170 4.697 4.527 0.001 0.000 0.358 234 F C 1.078 177.082 175.800 0.340 0.000 1.095 234 F CA -0.112 58.063 58.000 0.292 0.000 1.216 234 F CB 0.372 39.551 39.000 0.299 0.000 1.125 234 F HN 0.273 nan 8.300 nan 0.000 0.549 235 H N 0.885 120.045 119.070 0.150 0.000 2.821 235 H HA 0.484 5.041 4.556 0.001 0.000 0.373 235 H C -1.729 173.588 175.328 -0.017 0.000 1.165 235 H CA -1.571 54.499 56.048 0.037 0.000 1.154 235 H CB 1.673 31.395 29.762 -0.066 0.000 1.765 235 H HN 0.609 nan 8.280 nan 0.000 0.549 236 N N 1.054 119.813 118.700 0.098 0.000 2.410 236 N HA 0.396 5.137 4.740 0.001 0.000 0.287 236 N C -1.485 174.040 175.510 0.025 0.000 1.044 236 N CA -0.683 52.393 53.050 0.043 0.000 0.881 236 N CB 2.054 40.627 38.487 0.144 0.000 1.405 236 N HN 0.644 nan 8.380 nan 0.000 0.490 237 V N 2.309 122.205 119.914 -0.029 0.000 2.604 237 V HA 0.699 4.819 4.120 0.001 0.000 0.305 237 V C -0.810 175.239 176.094 -0.075 0.000 1.043 237 V CA -0.540 61.743 62.300 -0.029 0.000 0.888 237 V CB 1.389 33.212 31.823 -0.001 0.000 0.995 237 V HN 0.636 nan 8.190 nan 0.000 0.429 238 I N 4.180 124.723 120.570 -0.044 0.000 2.439 238 I HA 0.334 4.504 4.170 0.001 0.000 0.285 238 I C 0.176 176.278 176.117 -0.026 0.000 1.021 238 I CA -0.343 60.928 61.300 -0.048 0.000 1.091 238 I CB 2.111 40.097 38.000 -0.023 0.000 1.242 238 I HN 0.811 nan 8.210 nan 0.000 0.439 239 S N 5.366 121.050 115.700 -0.027 0.000 2.430 239 S HA 0.139 4.610 4.470 0.001 0.000 0.282 239 S C 1.106 175.717 174.600 0.017 0.000 1.186 239 S CA -0.225 57.974 58.200 -0.002 0.000 1.060 239 S CB 0.310 63.516 63.200 0.010 0.000 0.966 239 S HN 0.598 nan 8.310 nan 0.000 0.501 240 E N 3.454 123.666 120.200 0.019 0.000 2.060 240 E HA 0.034 4.384 4.350 0.001 0.000 0.189 240 E C 1.300 177.930 176.600 0.050 0.000 0.974 240 E CA 0.899 57.318 56.400 0.030 0.000 0.808 240 E CB -0.161 29.554 29.700 0.025 0.000 0.768 240 E HN 0.832 nan 8.360 nan 0.000 0.453 241 E N 1.525 121.756 120.200 0.053 0.000 2.790 241 E HA 0.333 4.683 4.350 0.001 0.000 0.256 241 E C -0.555 176.125 176.600 0.133 0.000 1.246 241 E CA -0.623 55.831 56.400 0.090 0.000 1.041 241 E CB 0.113 29.860 29.700 0.078 0.000 1.272 241 E HN 0.123 nan 8.360 nan 0.000 0.603 242 F N -0.078 119.905 119.950 0.055 0.000 2.389 242 F HA 0.615 5.143 4.527 0.001 0.000 0.337 242 F C 0.586 176.429 175.800 0.071 0.000 1.112 242 F CA 0.310 58.350 58.000 0.066 0.000 1.192 242 F CB 0.993 40.032 39.000 0.066 0.000 1.185 242 F HN 0.635 nan 8.300 nan 0.000 0.552 243 G N 3.724 111.856 108.800 -1.113 0.000 2.547 243 G HA2 0.490 4.450 3.960 0.001 0.000 0.291 243 G HA3 0.490 4.450 3.960 0.001 0.000 0.291 243 G C -2.211 172.279 174.900 -0.684 0.000 1.471 243 G CA -0.276 44.286 45.100 -0.896 0.000 0.798 243 G HN 1.229 nan 8.290 nan 0.000 0.504 244 V N -0.551 119.163 119.914 -0.332 0.000 2.769 244 V HA 1.048 5.169 4.120 0.001 0.000 0.312 244 V C 0.164 176.310 176.094 0.086 0.000 1.058 244 V CA 0.270 62.555 62.300 -0.025 0.000 0.952 244 V CB 1.713 33.642 31.823 0.176 0.000 1.019 244 V HN 1.982 nan 8.190 nan 0.000 0.445 245 G N 2.496 111.371 108.800 0.124 0.000 2.733 245 G HA2 0.618 4.578 3.960 0.001 0.000 0.297 245 G HA3 0.618 4.578 3.960 0.001 0.000 0.297 245 G C -1.511 173.383 174.900 -0.010 0.000 1.422 245 G CA -0.048 45.083 45.100 0.052 0.000 0.942 245 G HN 1.714 nan 8.290 nan 0.000 0.510 246 V N 1.822 121.680 119.914 -0.093 0.000 2.555 246 V HA 0.798 4.918 4.120 0.001 0.000 0.302 246 V C -0.695 175.273 176.094 -0.211 0.000 1.038 246 V CA -1.024 61.148 62.300 -0.214 0.000 0.887 246 V CB 1.652 33.287 31.823 -0.313 0.000 0.991 246 V HN 0.961 nan 8.190 nan 0.000 0.434 247 N N 6.041 124.582 118.700 -0.265 0.000 2.384 247 N HA 0.537 5.278 4.740 0.001 0.000 0.301 247 N C -1.255 173.954 175.510 -0.500 0.000 1.133 247 N CA -0.717 52.105 53.050 -0.380 0.000 0.853 247 N CB 2.520 40.742 38.487 -0.443 0.000 1.241 247 N HN 0.695 nan 8.380 nan 0.000 0.502 248 I N 1.255 121.523 120.570 -0.502 0.000 2.436 248 I HA 0.358 4.529 4.170 0.001 0.000 0.289 248 I C -1.029 174.889 176.117 -0.331 0.000 1.010 248 I CA -0.755 60.292 61.300 -0.421 0.000 1.098 248 I CB 1.087 38.863 38.000 -0.374 0.000 1.266 248 I HN 0.348 nan 8.210 nan 0.000 0.434 249 F N 5.257 125.137 119.950 -0.118 0.000 2.443 249 F HA 0.537 5.064 4.527 0.001 0.000 0.335 249 F C -0.270 175.474 175.800 -0.094 0.000 1.104 249 F CA -0.910 57.037 58.000 -0.088 0.000 1.013 249 F CB 1.439 40.444 39.000 0.008 0.000 1.136 249 F HN 0.475 nan 8.300 nan 0.000 0.470 250 W N 1.853 123.063 121.300 -0.151 0.000 3.033 250 W HA 0.691 5.352 4.660 0.001 0.000 0.336 250 W C -1.632 174.819 176.519 -0.113 0.000 1.173 250 W CA -1.545 55.661 57.345 -0.231 0.000 1.185 250 W CB 0.820 29.956 29.460 -0.539 0.000 1.425 250 W HN 0.338 nan 8.180 nan 0.000 0.536 251 K N 2.890 123.281 120.400 -0.014 0.000 2.382 251 K HA -0.046 4.274 4.320 0.001 0.000 0.286 251 K C 0.814 177.544 176.600 0.217 0.000 1.062 251 K CA -0.017 56.202 56.287 -0.113 0.000 1.000 251 K CB 0.317 32.744 32.500 -0.122 0.000 0.954 251 K HN 0.606 nan 8.250 nan 0.000 0.470 252 H N 3.849 122.968 119.070 0.083 0.000 2.326 252 H HA 0.013 4.569 4.556 0.001 0.000 0.301 252 H C 0.107 175.593 175.328 0.264 0.000 1.081 252 H CA 1.325 57.491 56.048 0.196 0.000 1.334 252 H CB 0.196 30.018 29.762 0.100 0.000 1.385 252 H HN 0.384 nan 8.280 nan 0.000 0.504 253 L N 1.194 122.519 121.223 0.170 0.000 2.439 253 L HA 0.321 4.662 4.340 0.001 0.000 0.259 253 L C -1.853 175.152 176.870 0.224 0.000 1.129 253 L CA -2.280 52.563 54.840 0.004 0.000 0.803 253 L CB 0.500 42.436 42.059 -0.205 0.000 1.161 253 L HN 0.101 nan 8.230 nan 0.000 0.462 254 P HA -0.028 nan 4.420 nan 0.000 0.264 254 P C 0.140 177.575 177.300 0.226 0.000 1.179 254 P CA 0.315 63.500 63.100 0.142 0.000 0.763 254 P CB 0.501 32.238 31.700 0.062 0.000 0.806 255 S N 1.704 117.539 115.700 0.225 0.000 2.474 255 S HA -0.145 4.325 4.470 0.001 0.000 0.235 255 S C 1.432 176.179 174.600 0.246 0.000 0.997 255 S CA 0.841 59.202 58.200 0.269 0.000 0.949 255 S CB -0.515 62.797 63.200 0.187 0.000 0.766 255 S HN 0.634 nan 8.310 nan 0.000 0.517 256 E N 1.029 121.318 120.200 0.148 0.000 2.208 256 E HA -0.088 4.262 4.350 0.001 0.000 0.193 256 E C 1.776 178.408 176.600 0.053 0.000 0.988 256 E CA 0.871 57.327 56.400 0.093 0.000 0.828 256 E CB -0.985 28.749 29.700 0.055 0.000 0.763 256 E HN 0.532 nan 8.360 nan 0.000 0.478 257 C N 0.604 119.902 119.300 -0.004 0.000 2.419 257 C HA -0.039 4.421 4.460 0.001 0.000 0.283 257 C C 1.057 175.864 174.990 -0.305 0.000 1.373 257 C CA 0.081 58.980 59.018 -0.200 0.000 1.781 257 C CB -1.465 26.055 27.740 -0.366 0.000 1.886 257 C HN 0.282 nan 8.230 nan 0.000 0.520 258 Y N 0.601 120.887 120.300 -0.022 0.000 2.352 258 Y HA 0.341 4.891 4.550 0.001 0.000 0.326 258 Y C 0.376 176.270 175.900 -0.010 0.000 1.166 258 Y CA -0.944 57.133 58.100 -0.038 0.000 1.182 258 Y CB 0.191 38.604 38.460 -0.079 0.000 1.216 258 Y HN -0.044 nan 8.280 nan 0.000 0.474 259 D N 2.256 122.735 120.400 0.132 0.000 2.368 259 D HA 0.024 4.665 4.640 0.001 0.000 0.268 259 D C 1.023 177.396 176.300 0.121 0.000 1.298 259 D CA 0.407 54.464 54.000 0.095 0.000 0.938 259 D CB 0.897 41.736 40.800 0.066 0.000 1.101 259 D HN 0.758 nan 8.370 nan 0.000 0.509 260 K N 2.647 123.114 120.400 0.112 0.000 2.211 260 K HA -0.153 4.168 4.320 0.001 0.000 0.204 260 K C 2.021 178.689 176.600 0.114 0.000 1.047 260 K CA 1.861 58.219 56.287 0.119 0.000 0.935 260 K CB -1.034 31.524 32.500 0.097 0.000 0.728 260 K HN 0.576 nan 8.250 nan 0.000 0.452 261 T N 0.738 115.350 114.554 0.097 0.000 2.833 261 T HA -0.077 4.273 4.350 0.001 0.000 0.269 261 T C 0.533 175.306 174.700 0.122 0.000 1.054 261 T CA 1.000 63.156 62.100 0.094 0.000 1.135 261 T CB -0.359 68.553 68.868 0.074 0.000 0.869 261 T HN 0.712 nan 8.240 nan 0.000 0.466 262 D N 1.259 121.742 120.400 0.138 0.000 2.358 262 D HA 0.087 4.727 4.640 0.001 0.000 0.258 262 D C 1.160 177.617 176.300 0.262 0.000 1.223 262 D CA 0.208 54.312 54.000 0.172 0.000 0.886 262 D CB 0.996 41.865 40.800 0.114 0.000 1.120 262 D HN 0.235 nan 8.370 nan 0.000 0.482 263 T N 0.464 115.179 114.554 0.268 0.000 3.054 263 T HA 0.065 4.415 4.350 0.001 0.000 0.255 263 T C 1.277 176.088 174.700 0.185 0.000 1.035 263 T CA 0.091 62.313 62.100 0.204 0.000 0.941 263 T CB -0.304 68.598 68.868 0.056 0.000 1.026 263 T HN 0.381 nan 8.240 nan 0.000 0.533 264 Y N 1.913 122.323 120.300 0.182 0.000 2.396 264 Y HA 0.434 4.985 4.550 0.001 0.000 0.292 264 Y C 2.036 177.958 175.900 0.036 0.000 1.128 264 Y CA 0.443 58.622 58.100 0.131 0.000 1.194 264 Y CB 0.147 38.638 38.460 0.051 0.000 1.124 264 Y HN 0.392 nan 8.280 nan 0.000 0.543 265 G N 0.624 109.449 108.800 0.042 0.000 2.203 265 G HA2 -0.250 3.711 3.960 0.001 0.000 0.231 265 G HA3 -0.250 3.711 3.960 0.001 0.000 0.231 265 G C 0.388 175.103 174.900 -0.308 0.000 1.058 265 G CA 0.476 45.344 45.100 -0.387 0.000 0.781 265 G HN 0.338 nan 8.290 nan 0.000 0.496 266 N N -0.113 118.499 118.700 -0.146 0.000 2.571 266 N HA 0.181 4.921 4.740 0.001 0.000 0.195 266 N C 1.482 176.892 175.510 -0.167 0.000 1.040 266 N CA 1.191 54.125 53.050 -0.194 0.000 0.890 266 N CB -0.037 38.354 38.487 -0.160 0.000 1.233 266 N HN 0.931 nan 8.380 nan 0.000 0.435 267 K N 2.770 123.123 120.400 -0.078 0.000 2.447 267 K HA 0.065 4.386 4.320 0.001 0.000 0.281 267 K C -0.181 176.408 176.600 -0.019 0.000 1.031 267 K CA 0.003 56.270 56.287 -0.034 0.000 1.019 267 K CB -0.688 31.817 32.500 0.008 0.000 0.918 267 K HN 0.119 nan 8.250 nan 0.000 0.476 268 D N 3.941 124.340 120.400 -0.001 0.000 2.472 268 D HA 0.065 4.706 4.640 0.001 0.000 0.237 268 D C -1.995 174.296 176.300 -0.015 0.000 1.141 268 D CA -0.860 53.150 54.000 0.016 0.000 0.875 268 D CB 0.574 41.400 40.800 0.043 0.000 1.192 268 D HN 0.373 nan 8.370 nan 0.000 0.450 269 P HA -0.085 nan 4.420 nan 0.000 0.264 269 P C 1.088 178.328 177.300 -0.100 0.000 1.173 269 P CA 0.243 63.247 63.100 -0.159 0.000 0.761 269 P CB 0.366 31.919 31.700 -0.244 0.000 0.794 270 T N 1.147 115.647 114.554 -0.090 0.000 2.652 270 T HA -0.258 4.092 4.350 0.001 0.000 0.267 270 T C 1.737 176.407 174.700 -0.050 0.000 1.039 270 T CA 1.437 63.509 62.100 -0.047 0.000 1.153 270 T CB -1.116 67.737 68.868 -0.025 0.000 0.863 270 T HN 0.423 nan 8.240 nan 0.000 0.428 271 A N 2.710 125.489 122.820 -0.070 0.000 1.883 271 A HA -0.132 4.189 4.320 0.001 0.000 0.222 271 A C 2.851 180.406 177.584 -0.049 0.000 1.339 271 A CA 3.290 55.291 52.037 -0.060 0.000 0.692 271 A CB -1.672 17.281 19.000 -0.078 0.000 0.845 271 A HN 0.841 nan 8.150 nan 0.000 0.467 272 A N -1.632 121.153 122.820 -0.058 0.000 1.948 272 A HA -0.131 4.190 4.320 0.001 0.000 0.220 272 A C 2.483 180.053 177.584 -0.023 0.000 1.177 272 A CA 2.515 54.526 52.037 -0.042 0.000 0.636 272 A CB -1.010 17.962 19.000 -0.046 0.000 0.815 272 A HN 0.701 nan 8.150 nan 0.000 0.449 273 S N -0.923 114.764 115.700 -0.021 0.000 2.356 273 S HA -0.165 4.306 4.470 0.001 0.000 0.223 273 S C 2.463 177.059 174.600 -0.006 0.000 1.032 273 S CA 2.100 60.296 58.200 -0.007 0.000 1.005 273 S CB -0.529 62.669 63.200 -0.004 0.000 0.867 273 S HN 0.837 nan 8.310 nan 0.000 0.449 274 R N 1.079 121.572 120.500 -0.012 0.000 2.113 274 R HA 0.076 4.417 4.340 0.001 0.000 0.231 274 R C 2.668 178.963 176.300 -0.009 0.000 1.129 274 R CA 2.361 58.456 56.100 -0.009 0.000 0.915 274 R CB -1.864 28.428 30.300 -0.013 0.000 0.837 274 R HN 0.675 nan 8.270 nan 0.000 0.430 275 A N 0.741 123.552 122.820 -0.014 0.000 1.894 275 A HA -0.022 4.299 4.320 0.001 0.000 0.220 275 A C 2.813 180.393 177.584 -0.007 0.000 1.237 275 A CA 3.281 55.310 52.037 -0.013 0.000 0.660 275 A CB -1.272 17.715 19.000 -0.021 0.000 0.835 275 A HN 1.511 nan 8.150 nan 0.000 0.461 276 A N -1.951 120.866 122.820 -0.005 0.000 2.178 276 A HA -0.137 4.184 4.320 0.001 0.000 0.218 276 A C 2.044 179.630 177.584 0.005 0.000 1.157 276 A CA 1.627 53.665 52.037 0.001 0.000 0.689 276 A CB -0.387 18.615 19.000 0.004 0.000 0.787 276 A HN 0.723 nan 8.150 nan 0.000 0.465 277 Q N -0.943 118.859 119.800 0.003 0.000 2.259 277 Q HA 0.057 4.397 4.340 0.001 0.000 0.201 277 Q C 2.099 178.102 176.000 0.005 0.000 0.938 277 Q CA 0.912 56.718 55.803 0.005 0.000 0.872 277 Q CB -0.096 28.645 28.738 0.005 0.000 0.971 277 Q HN 0.907 nan 8.270 nan 0.000 0.494 278 I N -1.305 119.266 120.570 0.003 0.000 2.252 278 I HA -0.242 3.929 4.170 0.001 0.000 0.245 278 I C 2.162 178.283 176.117 0.006 0.000 1.102 278 I CA 1.010 62.312 61.300 0.003 0.000 1.385 278 I CB -0.329 37.672 38.000 0.001 0.000 1.064 278 I HN 0.179 nan 8.210 nan 0.000 0.414 279 L N 1.187 122.413 121.223 0.006 0.000 1.990 279 L HA -0.292 4.048 4.340 0.001 0.000 0.213 279 L C 2.268 179.145 176.870 0.012 0.000 1.072 279 L CA 2.419 57.265 54.840 0.009 0.000 0.755 279 L CB -0.927 41.137 42.059 0.008 0.000 0.889 279 L HN 0.450 nan 8.230 nan 0.000 0.432 280 D N -0.503 119.903 120.400 0.011 0.000 2.351 280 D HA -0.172 4.469 4.640 0.001 0.000 0.216 280 D C 2.169 178.476 176.300 0.012 0.000 0.968 280 D CA 0.700 54.707 54.000 0.012 0.000 0.899 280 D CB 0.207 41.014 40.800 0.012 0.000 0.907 280 D HN 0.415 nan 8.370 nan 0.000 0.514 281 R N -0.016 120.490 120.500 0.010 0.000 2.052 281 R HA 0.079 4.419 4.340 0.001 0.000 0.224 281 R C 2.435 178.741 176.300 0.010 0.000 1.149 281 R CA 0.867 56.972 56.100 0.009 0.000 0.962 281 R CB -0.354 29.950 30.300 0.006 0.000 0.856 281 R HN 0.001 nan 8.270 nan 0.000 0.433 282 A N 1.608 124.434 122.820 0.010 0.000 1.954 282 A HA -0.222 4.098 4.320 0.001 0.000 0.222 282 A C 2.123 179.718 177.584 0.018 0.000 1.199 282 A CA 1.552 53.597 52.037 0.012 0.000 0.657 282 A CB -0.816 18.194 19.000 0.016 0.000 0.823 282 A HN 0.236 nan 8.150 nan 0.000 0.463 283 L N -1.530 119.706 121.223 0.021 0.000 2.217 283 L HA -0.170 4.171 4.340 0.001 0.000 0.211 283 L C 3.192 180.077 176.870 0.025 0.000 1.107 283 L CA 1.602 56.458 54.840 0.027 0.000 0.783 283 L CB -0.689 41.386 42.059 0.026 0.000 0.919 283 L HN 0.632 nan 8.230 nan 0.000 0.442 284 K N 0.248 120.659 120.400 0.018 0.000 2.062 284 K HA -0.160 4.161 4.320 0.001 0.000 0.205 284 K C 2.106 178.714 176.600 0.014 0.000 1.051 284 K CA 1.682 57.978 56.287 0.016 0.000 0.941 284 K CB -1.589 30.918 32.500 0.011 0.000 0.719 284 K HN 0.501 nan 8.250 nan 0.000 0.440 285 T N -0.078 114.481 114.554 0.009 0.000 2.684 285 T HA -0.167 4.183 4.350 0.001 0.000 0.267 285 T C 1.895 176.599 174.700 0.007 0.000 1.036 285 T CA 1.543 63.645 62.100 0.003 0.000 1.148 285 T CB -0.324 68.542 68.868 -0.004 0.000 0.863 285 T HN 0.246 nan 8.240 nan 0.000 0.436 286 L N 1.147 122.381 121.223 0.018 0.000 2.141 286 L HA 0.133 4.474 4.340 0.001 0.000 0.209 286 L C 2.913 179.815 176.870 0.053 0.000 1.094 286 L CA 1.986 56.849 54.840 0.038 0.000 0.763 286 L CB -1.611 40.483 42.059 0.058 0.000 0.908 286 L HN 0.508 nan 8.230 nan 0.000 0.437 287 A N 0.675 123.521 122.820 0.043 0.000 2.076 287 A HA -0.228 4.093 4.320 0.001 0.000 0.220 287 A C 1.977 179.586 177.584 0.042 0.000 1.160 287 A CA 1.546 53.610 52.037 0.046 0.000 0.653 287 A CB -0.485 18.535 19.000 0.034 0.000 0.801 287 A HN 0.775 nan 8.150 nan 0.000 0.455 288 E N -0.628 119.590 120.200 0.029 0.000 2.150 288 E HA -0.060 4.290 4.350 0.001 0.000 0.193 288 E C 0.038 176.652 176.600 0.023 0.000 0.985 288 E CA 0.138 56.549 56.400 0.019 0.000 0.814 288 E CB -0.467 29.236 29.700 0.004 0.000 0.752 288 E HN 0.366 nan 8.360 nan 0.000 0.466 289 L N 2.750 123.995 121.223 0.037 0.000 2.467 289 L HA 0.141 4.481 4.340 0.001 0.000 0.270 289 L C -1.833 175.099 176.870 0.102 0.000 1.205 289 L CA -2.143 52.728 54.840 0.052 0.000 0.828 289 L CB -0.235 41.879 42.059 0.092 0.000 1.101 289 L HN 0.058 nan 8.230 nan 0.000 0.479 290 P HA 0.121 nan 4.420 nan 0.000 0.272 290 P C 0.554 177.962 177.300 0.181 0.000 1.240 290 P CA 0.256 63.447 63.100 0.152 0.000 0.791 290 P CB 0.289 32.101 31.700 0.187 0.000 0.978 291 E N 1.500 121.771 120.200 0.118 0.000 2.072 291 E HA -0.353 3.998 4.350 0.001 0.000 0.218 291 E C 2.181 178.838 176.600 0.096 0.000 1.051 291 E CA 3.211 59.665 56.400 0.090 0.000 0.880 291 E CB -2.122 27.611 29.700 0.054 0.000 0.783 291 E HN 0.679 nan 8.360 nan 0.000 0.473 292 E N -0.647 119.585 120.200 0.054 0.000 2.147 292 E HA -0.234 4.116 4.350 0.001 0.000 0.199 292 E C 1.959 178.513 176.600 -0.077 0.000 1.005 292 E CA 1.836 58.203 56.400 -0.055 0.000 0.810 292 E CB -0.976 28.620 29.700 -0.174 0.000 0.736 292 E HN 0.827 nan 8.360 nan 0.000 0.460 293 Y N -0.449 119.897 120.300 0.077 0.000 2.269 293 Y HA 0.065 4.616 4.550 0.001 0.000 0.294 293 Y C 2.668 178.729 175.900 0.269 0.000 1.120 293 Y CA 1.373 59.567 58.100 0.158 0.000 1.159 293 Y CB -0.070 38.508 38.460 0.197 0.000 1.024 293 Y HN 0.214 nan 8.280 nan 0.000 0.532 294 R N 0.845 121.557 120.500 0.354 0.000 2.103 294 R HA -0.266 4.075 4.340 0.001 0.000 0.234 294 R C 1.884 178.294 176.300 0.183 0.000 1.132 294 R CA 2.492 58.741 56.100 0.249 0.000 0.925 294 R CB -0.752 29.644 30.300 0.161 0.000 0.842 294 R HN 0.399 nan 8.270 nan 0.000 0.430 295 D N -0.873 119.601 120.400 0.123 0.000 2.126 295 D HA -0.260 4.380 4.640 0.001 0.000 0.190 295 D C 1.801 178.130 176.300 0.048 0.000 1.001 295 D CA 1.877 55.918 54.000 0.069 0.000 0.841 295 D CB -0.259 40.569 40.800 0.047 0.000 0.949 295 D HN 0.336 nan 8.370 nan 0.000 0.446 296 F N -0.538 119.340 119.950 -0.119 0.000 2.126 296 F HA -0.198 4.329 4.527 0.001 0.000 0.299 296 F C 1.577 177.223 175.800 -0.257 0.000 1.096 296 F CA 1.417 59.261 58.000 -0.260 0.000 1.255 296 F CB -0.368 38.352 39.000 -0.467 0.000 0.997 296 F HN 0.082 nan 8.300 nan 0.000 0.479 297 Y N -0.157 120.168 120.300 0.042 0.000 2.365 297 Y HA 0.138 4.688 4.550 0.001 0.000 0.293 297 Y C 2.510 178.366 175.900 -0.073 0.000 1.119 297 Y CA 0.583 58.658 58.100 -0.040 0.000 1.203 297 Y CB -1.380 37.146 38.460 0.109 0.000 1.026 297 Y HN 0.125 nan 8.280 nan 0.000 0.549 298 A N 1.114 123.998 122.820 0.106 0.000 1.869 298 A HA -0.307 4.013 4.320 0.001 0.000 0.218 298 A C 2.293 179.857 177.584 -0.033 0.000 1.203 298 A CA 2.460 54.520 52.037 0.039 0.000 0.638 298 A CB -0.764 18.257 19.000 0.035 0.000 0.831 298 A HN 0.467 nan 8.150 nan 0.000 0.450 299 R N -1.046 119.390 120.500 -0.107 0.000 2.159 299 R HA -0.135 4.206 4.340 0.001 0.000 0.237 299 R C 2.458 178.649 176.300 -0.183 0.000 1.131 299 R CA 1.413 57.421 56.100 -0.153 0.000 0.982 299 R CB -0.362 29.815 30.300 -0.205 0.000 0.868 299 R HN 0.659 nan 8.270 nan 0.000 0.453 300 R N 1.320 121.684 120.500 -0.228 0.000 2.057 300 R HA -0.036 4.305 4.340 0.001 0.000 0.229 300 R C 2.298 178.574 176.300 -0.039 0.000 1.136 300 R CA 1.321 57.317 56.100 -0.174 0.000 0.952 300 R CB -0.106 30.092 30.300 -0.170 0.000 0.848 300 R HN 0.113 nan 8.270 nan 0.000 0.430 301 M N 0.216 119.827 119.600 0.018 0.000 2.108 301 M HA -0.206 4.274 4.480 0.001 0.000 0.257 301 M C 2.263 178.592 176.300 0.048 0.000 1.071 301 M CA 1.613 56.960 55.300 0.078 0.000 1.093 301 M CB -0.383 32.258 32.600 0.069 0.000 1.345 301 M HN 0.068 nan 8.290 nan 0.000 0.403 302 V N 0.619 120.526 119.914 -0.011 0.000 2.261 302 V HA -0.243 3.878 4.120 0.001 0.000 0.246 302 V C 2.434 178.473 176.094 -0.092 0.000 1.047 302 V CA 1.419 63.690 62.300 -0.049 0.000 1.015 302 V CB -0.595 31.193 31.823 -0.059 0.000 0.642 302 V HN 0.438 nan 8.190 nan 0.000 0.446 303 L N -0.360 120.814 121.223 -0.081 0.000 2.187 303 L HA -0.213 4.127 4.340 0.001 0.000 0.213 303 L C 2.294 179.136 176.870 -0.046 0.000 1.100 303 L CA 2.126 56.907 54.840 -0.097 0.000 0.765 303 L CB -1.488 40.519 42.059 -0.087 0.000 0.904 303 L HN 0.609 nan 8.230 nan 0.000 0.437 304 H N -0.260 118.741 119.070 -0.116 0.000 2.294 304 H HA -0.095 4.461 4.556 0.001 0.000 0.306 304 H C 2.461 177.732 175.328 -0.096 0.000 1.065 304 H CA 1.328 57.324 56.048 -0.087 0.000 1.343 304 H CB 0.332 30.061 29.762 -0.054 0.000 1.396 304 H HN 0.153 nan 8.280 nan 0.000 0.506 305 I N 1.438 121.890 120.570 -0.197 0.000 2.145 305 I HA -0.382 3.789 4.170 0.001 0.000 0.244 305 I C 2.560 178.521 176.117 -0.259 0.000 1.075 305 I CA 1.798 62.972 61.300 -0.210 0.000 1.332 305 I CB -0.340 37.611 38.000 -0.082 0.000 1.033 305 I HN 0.508 nan 8.210 nan 0.000 0.410 306 Q N -0.255 119.252 119.800 -0.489 0.000 2.291 306 Q HA -0.240 4.100 4.340 0.001 0.000 0.206 306 Q C 1.479 177.237 176.000 -0.403 0.000 0.976 306 Q CA 1.626 56.857 55.803 -0.953 0.000 0.875 306 Q CB -0.251 27.941 28.738 -0.911 0.000 0.927 306 Q HN 0.533 nan 8.270 nan 0.000 0.450 307 D N 0.829 121.104 120.400 -0.209 0.000 2.197 307 D HA -0.026 4.614 4.640 0.001 0.000 0.212 307 D C 1.682 177.948 176.300 -0.056 0.000 0.963 307 D CA 0.864 54.812 54.000 -0.087 0.000 0.864 307 D CB 0.277 41.071 40.800 -0.010 0.000 1.009 307 D HN -0.017 nan 8.370 nan 0.000 0.479 308 K N -0.377 119.960 120.400 -0.106 0.000 2.031 308 K HA 0.079 4.400 4.320 0.001 0.000 0.205 308 K C 1.774 178.340 176.600 -0.057 0.000 1.049 308 K CA 1.120 57.341 56.287 -0.110 0.000 0.939 308 K CB 0.082 32.410 32.500 -0.287 0.000 0.717 308 K HN 0.099 nan 8.250 nan 0.000 0.438 309 A N -0.252 122.553 122.820 -0.026 0.000 2.085 309 A HA 0.136 4.457 4.320 0.001 0.000 0.208 309 A C 0.483 178.155 177.584 0.148 0.000 1.191 309 A CA -0.138 51.927 52.037 0.047 0.000 0.799 309 A CB -0.070 18.956 19.000 0.043 0.000 0.877 309 A HN 0.154 nan 8.150 nan 0.000 0.473 310 Y N 2.008 122.263 120.300 -0.075 0.000 2.457 310 Y HA 0.231 4.781 4.550 0.001 0.000 0.341 310 Y C 1.581 177.448 175.900 -0.056 0.000 1.240 310 Y CA 0.219 58.279 58.100 -0.068 0.000 1.437 310 Y CB 0.539 38.961 38.460 -0.064 0.000 1.328 310 Y HN 0.544 nan 8.280 nan 0.000 0.588 311 S N 0.000 115.736 115.700 0.059 0.000 2.498 311 S HA 0.000 4.470 4.470 0.001 0.000 0.327 311 S CA 0.000 58.213 58.200 0.022 0.000 1.107 311 S CB 0.000 63.220 63.200 0.034 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517