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 3d4o_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXLTGKHVVI IGGDARQLEI IRKLSTFDAK ISLVGFDQLD XGFIGVTKXR DATA SEQUENCE IDEVDWNTVD AILLPISGTN EAGKVDTIFS NESIVLTEEX IEKTPNHCVV DATA SEQUENCE YSGISNTYLN QCXKKTNRTL VKLXERDDIA IYNSIPTAEG TIXXAIQHTD DATA SEQUENCE FTIHGANVAV LGLGRVGXSV ARKFAALGAK VKVGARESDL LARIAEXGXE DATA SEQUENCE PFHISKAAQE LRDVDVCINT IPALVVTANV LAEXPSHTFV IDLASKPGGT DATA SEQUENCE DFRYAEKRGI KALLVPGLPG IVAPKTAGRI LADVLVKLLA E 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.969 174.900 0.114 0.000 0.946 0 G CA 0.000 45.131 45.100 0.052 0.000 0.502 3 T N 1.204 115.798 114.554 0.066 0.000 2.908 3 T HA 0.323 4.673 4.350 0.000 0.000 0.301 3 T C 1.212 175.936 174.700 0.041 0.000 1.019 3 T CA 1.608 63.736 62.100 0.047 0.000 1.152 3 T CB 0.944 69.833 68.868 0.036 0.000 0.966 3 T HN 0.599 nan 8.240 nan 0.000 0.540 4 G N 2.697 111.520 108.800 0.038 0.000 2.176 4 G HA2 -0.211 3.749 3.960 0.000 0.000 0.253 4 G HA3 -0.211 3.749 3.960 0.000 0.000 0.253 4 G C -0.022 174.916 174.900 0.064 0.000 0.979 4 G CA -0.120 45.004 45.100 0.040 0.000 0.641 4 G HN 0.665 nan 8.290 nan 0.000 0.530 5 K N 0.256 120.702 120.400 0.076 0.000 2.207 5 K HA 0.528 4.848 4.320 0.000 0.000 0.255 5 K C -0.900 175.790 176.600 0.151 0.000 0.941 5 K CA -0.801 55.550 56.287 0.108 0.000 0.825 5 K CB 1.929 34.479 32.500 0.083 0.000 1.119 5 K HN 0.369 nan 8.250 nan 0.000 0.430 6 H N 2.162 121.256 119.070 0.041 0.000 2.638 6 H HA 0.318 4.874 4.556 0.000 0.000 0.317 6 H C -1.006 174.335 175.328 0.021 0.000 1.006 6 H CA -0.949 55.110 56.048 0.018 0.000 1.222 6 H CB 1.118 30.887 29.762 0.011 0.000 1.419 6 H HN 0.442 nan 8.280 nan 0.000 0.489 7 V N 3.038 122.927 119.914 -0.041 0.000 2.667 7 V HA 0.522 4.642 4.120 0.000 0.000 0.308 7 V C -0.685 175.302 176.094 -0.178 0.000 1.048 7 V CA -0.821 61.405 62.300 -0.122 0.000 0.928 7 V CB 1.495 33.292 31.823 -0.044 0.000 1.004 7 V HN 0.423 nan 8.190 nan 0.000 0.444 8 V N 6.213 126.029 119.914 -0.163 0.000 2.384 8 V HA 0.584 4.704 4.120 0.000 0.000 0.287 8 V C -0.321 175.769 176.094 -0.007 0.000 1.020 8 V CA -0.461 61.770 62.300 -0.114 0.000 0.850 8 V CB 1.066 32.790 31.823 -0.165 0.000 0.987 8 V HN 0.852 nan 8.190 nan 0.000 0.436 9 I N 8.060 128.627 120.570 -0.006 0.000 2.339 9 I HA 0.473 4.643 4.170 0.000 0.000 0.290 9 I C -0.440 175.769 176.117 0.154 0.000 0.994 9 I CA -0.351 60.973 61.300 0.040 0.000 1.191 9 I CB 1.462 39.419 38.000 -0.072 0.000 1.343 9 I HN 0.447 nan 8.210 nan 0.000 0.458 10 I N 5.891 126.587 120.570 0.210 0.000 2.382 10 I HA 0.517 4.687 4.170 0.000 0.000 0.286 10 I C 0.864 177.134 176.117 0.255 0.000 1.002 10 I CA -0.466 60.981 61.300 0.244 0.000 1.135 10 I CB 1.282 39.400 38.000 0.195 0.000 1.288 10 I HN 0.820 nan 8.210 nan 0.000 0.448 11 G N 4.422 113.381 108.800 0.266 0.000 2.682 11 G HA2 0.171 4.131 3.960 0.000 0.000 0.256 11 G HA3 0.171 4.131 3.960 0.000 0.000 0.256 11 G C 0.120 175.125 174.900 0.174 0.000 1.333 11 G CA -0.095 45.036 45.100 0.052 0.000 0.904 11 G HN 1.580 nan 8.290 nan 0.000 0.569 12 G N -1.721 107.120 108.800 0.067 0.000 2.298 12 G HA2 0.588 4.549 3.960 0.000 0.000 0.309 12 G HA3 0.588 4.549 3.960 0.000 0.000 0.309 12 G C -0.563 174.399 174.900 0.103 0.000 1.279 12 G CA 0.664 45.849 45.100 0.141 0.000 1.042 12 G HN 2.351 nan 8.290 nan 0.000 0.480 13 D N -1.684 118.816 120.400 0.167 0.000 2.808 13 D HA 0.740 5.380 4.640 0.000 0.000 0.249 13 D C 1.701 178.202 176.300 0.335 0.000 1.151 13 D CA 0.758 54.828 54.000 0.118 0.000 1.089 13 D CB 0.442 41.254 40.800 0.020 0.000 1.295 13 D HN 1.357 nan 8.370 nan 0.000 0.631 14 A N -0.657 122.303 122.820 0.234 0.000 2.019 14 A HA -0.175 4.145 4.320 0.000 0.000 0.219 14 A C 2.085 179.816 177.584 0.245 0.000 1.164 14 A CA 2.035 54.273 52.037 0.335 0.000 0.644 14 A CB -0.994 18.131 19.000 0.207 0.000 0.805 14 A HN 0.594 nan 8.150 nan 0.000 0.449 15 R N -1.014 119.591 120.500 0.174 0.000 2.189 15 R HA -0.107 4.233 4.340 0.000 0.000 0.218 15 R C 1.538 177.904 176.300 0.111 0.000 1.074 15 R CA 1.520 57.690 56.100 0.117 0.000 0.991 15 R CB -0.372 29.979 30.300 0.085 0.000 0.883 15 R HN 0.352 nan 8.270 nan 0.000 0.457 16 Q N 1.145 121.051 119.800 0.177 0.000 2.291 16 Q HA 0.052 4.392 4.340 0.000 0.000 0.205 16 Q C 2.013 178.020 176.000 0.011 0.000 0.970 16 Q CA 1.084 56.971 55.803 0.140 0.000 0.876 16 Q CB -0.144 28.779 28.738 0.310 0.000 0.935 16 Q HN 0.409 nan 8.270 nan 0.000 0.455 17 L N 0.175 121.430 121.223 0.053 0.000 2.131 17 L HA -0.181 4.159 4.340 0.000 0.000 0.210 17 L C 1.892 178.697 176.870 -0.107 0.000 1.092 17 L CA 0.935 55.743 54.840 -0.053 0.000 0.759 17 L CB -0.355 41.743 42.059 0.066 0.000 0.903 17 L HN 0.212 nan 8.230 nan 0.000 0.435 18 E N 0.242 120.419 120.200 -0.038 0.000 2.152 18 E HA -0.097 4.253 4.350 0.000 0.000 0.192 18 E C 2.284 178.829 176.600 -0.093 0.000 0.983 18 E CA 0.967 57.340 56.400 -0.045 0.000 0.818 18 E CB -0.034 29.661 29.700 -0.008 0.000 0.758 18 E HN 0.532 nan 8.360 nan 0.000 0.467 19 I N 0.752 121.261 120.570 -0.102 0.000 2.252 19 I HA -0.226 3.944 4.170 0.000 0.000 0.245 19 I C 2.397 178.392 176.117 -0.203 0.000 1.102 19 I CA 0.849 62.074 61.300 -0.124 0.000 1.385 19 I CB -0.251 37.691 38.000 -0.095 0.000 1.064 19 I HN 0.017 nan 8.210 nan 0.000 0.414 20 I N 0.442 120.819 120.570 -0.320 0.000 2.179 20 I HA -0.312 3.858 4.170 0.000 0.000 0.242 20 I C 2.829 178.601 176.117 -0.575 0.000 1.088 20 I CA 1.350 62.343 61.300 -0.512 0.000 1.357 20 I CB -0.413 37.108 38.000 -0.798 0.000 1.051 20 I HN 0.187 nan 8.210 nan 0.000 0.409 21 R N 1.318 121.468 120.500 -0.583 0.000 2.083 21 R HA -0.244 4.096 4.340 0.000 0.000 0.237 21 R C 2.361 178.584 176.300 -0.128 0.000 1.137 21 R CA 1.967 57.840 56.100 -0.379 0.000 0.951 21 R CB -0.151 30.064 30.300 -0.142 0.000 0.851 21 R HN 0.207 nan 8.270 nan 0.000 0.434 22 K N -0.097 120.261 120.400 -0.070 0.000 2.062 22 K HA -0.106 4.214 4.320 0.000 0.000 0.205 22 K C 2.011 178.704 176.600 0.155 0.000 1.051 22 K CA 0.977 57.309 56.287 0.074 0.000 0.941 22 K CB 0.017 32.562 32.500 0.074 0.000 0.719 22 K HN 0.069 nan 8.250 nan 0.000 0.440 23 L N 0.958 122.189 121.223 0.013 0.000 2.083 23 L HA -0.127 4.213 4.340 0.000 0.000 0.209 23 L C 2.478 179.378 176.870 0.051 0.000 1.083 23 L CA 1.576 56.431 54.840 0.025 0.000 0.752 23 L CB -1.082 40.934 42.059 -0.071 0.000 0.899 23 L HN 0.211 nan 8.230 nan 0.000 0.433 24 S N -0.916 114.768 115.700 -0.027 0.000 2.356 24 S HA -0.208 4.262 4.470 0.000 0.000 0.223 24 S C 2.170 176.780 174.600 0.017 0.000 1.032 24 S CA 2.005 60.196 58.200 -0.015 0.000 1.005 24 S CB -0.333 62.843 63.200 -0.039 0.000 0.867 24 S HN 0.670 nan 8.310 nan 0.000 0.449 25 T N -1.374 113.184 114.554 0.008 0.000 2.867 25 T HA 0.013 4.363 4.350 0.000 0.000 0.268 25 T C 1.318 175.915 174.700 -0.172 0.000 1.057 25 T CA 0.900 62.950 62.100 -0.082 0.000 1.136 25 T CB -0.806 67.986 68.868 -0.128 0.000 0.874 25 T HN 0.372 nan 8.240 nan 0.000 0.466 26 F N 1.940 121.871 119.950 -0.031 0.000 2.816 26 F HA 0.232 4.759 4.527 0.000 0.000 0.302 26 F C 1.055 176.842 175.800 -0.022 0.000 1.178 26 F CA 0.076 58.060 58.000 -0.028 0.000 1.421 26 F CB -0.678 38.300 39.000 -0.036 0.000 1.114 26 F HN 0.166 nan 8.300 nan 0.000 0.573 27 D N -0.306 120.141 120.400 0.079 0.000 2.981 27 D HA -0.189 4.451 4.640 0.000 0.000 0.223 27 D C 0.261 176.595 176.300 0.057 0.000 1.151 27 D CA 0.584 54.612 54.000 0.047 0.000 0.827 27 D CB -1.012 39.806 40.800 0.030 0.000 1.101 27 D HN 0.268 nan 8.370 nan 0.000 0.426 28 A N 0.496 123.355 122.820 0.066 0.000 2.351 28 A HA 0.434 4.754 4.320 0.000 0.000 0.257 28 A C 0.525 178.133 177.584 0.041 0.000 1.087 28 A CA -0.070 51.998 52.037 0.052 0.000 0.798 28 A CB 0.638 19.660 19.000 0.037 0.000 1.033 28 A HN 0.260 nan 8.150 nan 0.000 0.488 29 K N 1.982 122.418 120.400 0.061 0.000 2.248 29 K HA 0.521 4.841 4.320 0.000 0.000 0.281 29 K C -1.343 175.341 176.600 0.139 0.000 1.054 29 K CA -0.072 56.248 56.287 0.055 0.000 0.903 29 K CB 0.196 32.694 32.500 -0.004 0.000 1.077 29 K HN 0.586 nan 8.250 nan 0.000 0.474 30 I N 3.098 123.712 120.570 0.073 0.000 2.389 30 I HA 0.142 4.312 4.170 0.000 0.000 0.288 30 I C -0.508 175.637 176.117 0.046 0.000 0.999 30 I CA -0.687 60.642 61.300 0.048 0.000 1.129 30 I CB 2.149 40.116 38.000 -0.054 0.000 1.288 30 I HN 0.499 nan 8.210 nan 0.000 0.444 31 S N 6.691 122.435 115.700 0.074 0.000 2.422 31 S HA 0.474 4.944 4.470 0.000 0.000 0.298 31 S C -0.542 174.042 174.600 -0.026 0.000 1.118 31 S CA -0.400 57.822 58.200 0.038 0.000 1.083 31 S CB 0.866 64.107 63.200 0.068 0.000 0.971 31 S HN 0.332 nan 8.310 nan 0.000 0.478 32 L N 6.036 127.244 121.223 -0.026 0.000 2.280 32 L HA 0.586 4.926 4.340 0.000 0.000 0.287 32 L C -1.017 175.918 176.870 0.108 0.000 1.023 32 L CA -0.285 54.536 54.840 -0.032 0.000 0.819 32 L CB 1.102 43.066 42.059 -0.157 0.000 1.212 32 L HN 0.400 nan 8.230 nan 0.000 0.420 33 V N 4.563 124.602 119.914 0.209 0.000 2.448 33 V HA 0.717 4.837 4.120 0.000 0.000 0.295 33 V C 0.807 177.111 176.094 0.349 0.000 1.025 33 V CA 0.100 62.539 62.300 0.231 0.000 0.859 33 V CB 1.137 33.047 31.823 0.146 0.000 0.988 33 V HN 0.905 nan 8.190 nan 0.000 0.431 34 G N 3.879 112.816 108.800 0.227 0.000 2.130 34 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 34 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 34 G C -0.132 174.671 174.900 -0.161 0.000 0.999 34 G CA 0.049 45.169 45.100 0.032 0.000 0.686 34 G HN 0.642 nan 8.290 nan 0.000 0.515 35 F N 1.273 121.283 119.950 0.099 0.000 2.805 35 F HA 0.215 4.742 4.527 0.000 0.000 0.317 35 F C 1.762 177.606 175.800 0.072 0.000 1.146 35 F CA -0.311 57.742 58.000 0.088 0.000 1.265 35 F CB 0.339 39.316 39.000 -0.037 0.000 0.992 35 F HN 0.257 nan 8.300 nan 0.000 0.511 36 D N -0.131 120.382 120.400 0.189 0.000 2.221 36 D HA -0.248 4.392 4.640 0.000 0.000 0.204 36 D C 1.195 177.569 176.300 0.123 0.000 0.982 36 D CA 1.179 55.258 54.000 0.131 0.000 0.857 36 D CB -0.136 40.718 40.800 0.090 0.000 0.934 36 D HN 0.429 nan 8.370 nan 0.000 0.475 37 Q N -0.242 119.652 119.800 0.156 0.000 2.451 37 Q HA 0.118 4.459 4.340 0.000 0.000 0.206 37 Q C 0.497 176.602 176.000 0.175 0.000 0.947 37 Q CA -0.254 55.643 55.803 0.157 0.000 0.937 37 Q CB 0.345 29.190 28.738 0.178 0.000 1.025 37 Q HN 0.234 nan 8.270 nan 0.000 0.511 38 L N 1.854 123.177 121.223 0.167 0.000 2.375 38 L HA 0.169 4.509 4.340 0.000 0.000 0.271 38 L C -0.413 176.491 176.870 0.057 0.000 1.107 38 L CA -0.087 54.808 54.840 0.091 0.000 0.806 38 L CB 0.863 42.936 42.059 0.024 0.000 1.146 38 L HN 0.064 nan 8.230 nan 0.000 0.447 42 F N 1.151 121.061 119.950 -0.067 0.000 2.641 42 F HA 0.516 5.043 4.527 0.000 0.000 0.308 42 F C 0.026 175.792 175.800 -0.056 0.000 1.105 42 F CA -1.015 56.946 58.000 -0.065 0.000 0.964 42 F CB 1.933 40.883 39.000 -0.083 0.000 1.294 42 F HN 0.445 nan 8.300 nan 0.000 0.442 43 I N 2.447 123.108 120.570 0.151 0.000 2.683 43 I HA 0.363 4.533 4.170 0.000 0.000 0.286 43 I C 1.091 177.245 176.117 0.061 0.000 1.175 43 I CA 1.338 62.679 61.300 0.068 0.000 1.429 43 I CB 0.109 38.131 38.000 0.036 0.000 1.371 43 I HN 0.801 nan 8.210 nan 0.000 0.569 44 G N 4.679 113.497 108.800 0.029 0.000 2.212 44 G HA2 -0.206 3.754 3.960 0.000 0.000 0.266 44 G HA3 -0.206 3.754 3.960 0.000 0.000 0.266 44 G C 0.312 175.218 174.900 0.010 0.000 0.978 44 G CA 0.207 45.314 45.100 0.011 0.000 0.632 44 G HN 0.702 nan 8.290 nan 0.000 0.537 45 V N 1.942 121.878 119.914 0.035 0.000 2.455 45 V HA 0.540 4.660 4.120 0.000 0.000 0.273 45 V C 0.470 176.574 176.094 0.016 0.000 1.045 45 V CA 0.640 62.953 62.300 0.022 0.000 0.976 45 V CB 1.407 33.271 31.823 0.070 0.000 0.993 45 V HN 0.280 nan 8.190 nan 0.000 0.475 46 T N 6.297 120.850 114.554 -0.002 0.000 2.833 46 T HA 0.379 4.729 4.350 0.000 0.000 0.297 46 T C 0.037 174.739 174.700 0.002 0.000 1.015 46 T CA -0.670 61.428 62.100 -0.003 0.000 0.963 46 T CB 1.012 69.870 68.868 -0.017 0.000 0.955 46 T HN 0.575 nan 8.240 nan 0.000 0.449 50 I N 1.720 122.345 120.570 0.091 0.000 2.361 50 I HA -0.247 3.923 4.170 0.000 0.000 0.251 50 I C 1.470 177.698 176.117 0.185 0.000 1.133 50 I CA 2.029 63.419 61.300 0.149 0.000 1.413 50 I CB 0.070 38.196 38.000 0.211 0.000 1.073 50 I HN 0.661 nan 8.210 nan 0.000 0.424 51 D N -0.158 120.328 120.400 0.144 0.000 2.378 51 D HA -0.190 4.450 4.640 0.000 0.000 0.227 51 D C 1.297 177.656 176.300 0.098 0.000 1.012 51 D CA 0.706 54.797 54.000 0.151 0.000 0.905 51 D CB -0.208 40.657 40.800 0.108 0.000 0.895 51 D HN 0.548 nan 8.370 nan 0.000 0.532 52 E N 0.224 120.443 120.200 0.033 0.000 2.460 52 E HA 0.104 4.454 4.350 0.000 0.000 0.200 52 E C 0.291 176.822 176.600 -0.115 0.000 1.011 52 E CA -0.211 56.179 56.400 -0.018 0.000 0.912 52 E CB 1.234 30.926 29.700 -0.014 0.000 0.953 52 E HN 0.032 nan 8.360 nan 0.000 0.494 53 V N 2.743 122.502 119.914 -0.258 0.000 2.673 53 V HA -0.090 4.030 4.120 0.000 0.000 0.303 53 V C 0.299 176.015 176.094 -0.630 0.000 1.046 53 V CA 0.446 62.387 62.300 -0.599 0.000 1.126 53 V CB 0.591 31.657 31.823 -1.262 0.000 0.934 53 V HN 0.131 nan 8.190 nan 0.000 0.487 54 D N 3.959 124.135 120.400 -0.373 0.000 2.619 54 D HA 0.118 4.758 4.640 0.000 0.000 0.224 54 D C 0.780 177.026 176.300 -0.089 0.000 1.133 54 D CA -0.221 53.695 54.000 -0.139 0.000 1.017 54 D CB -0.078 40.711 40.800 -0.019 0.000 1.077 54 D HN 0.544 nan 8.370 nan 0.000 0.503 55 W N 1.423 122.757 121.300 0.056 0.000 2.308 55 W HA -0.214 4.446 4.660 0.000 0.000 0.301 55 W C 2.074 178.604 176.519 0.018 0.000 1.220 55 W CA 0.496 57.852 57.345 0.019 0.000 1.240 55 W CB -0.435 29.029 29.460 0.006 0.000 1.142 55 W HN 0.321 nan 8.180 nan 0.000 0.521 56 N N -0.115 118.722 118.700 0.229 0.000 2.443 56 N HA -0.133 4.607 4.740 0.000 0.000 0.184 56 N C 1.397 176.985 175.510 0.130 0.000 1.037 56 N CA 1.876 55.018 53.050 0.153 0.000 0.896 56 N CB -0.250 38.308 38.487 0.118 0.000 0.959 56 N HN 0.211 nan 8.380 nan 0.000 0.442 57 T N -3.964 110.684 114.554 0.157 0.000 3.084 57 T HA 0.275 4.626 4.350 0.000 0.000 0.270 57 T C 0.197 175.035 174.700 0.230 0.000 1.008 57 T CA -0.427 61.791 62.100 0.197 0.000 0.900 57 T CB -0.214 68.775 68.868 0.202 0.000 1.084 57 T HN -0.218 nan 8.240 nan 0.000 0.538 58 V N 3.354 123.320 119.914 0.088 0.000 2.439 58 V HA 0.180 4.300 4.120 0.000 0.000 0.271 58 V C 0.675 176.735 176.094 -0.056 0.000 1.040 58 V CA -0.145 62.092 62.300 -0.104 0.000 1.002 58 V CB 0.822 32.590 31.823 -0.093 0.000 1.000 58 V HN 0.396 nan 8.190 nan 0.000 0.477 59 D N 3.515 123.907 120.400 -0.013 0.000 2.249 59 D HA 0.225 4.865 4.640 0.000 0.000 0.205 59 D C 0.673 177.000 176.300 0.045 0.000 0.962 59 D CA 1.054 55.085 54.000 0.053 0.000 0.860 59 D CB 0.767 41.685 40.800 0.197 0.000 0.955 59 D HN 0.654 nan 8.370 nan 0.000 0.505 60 A N 0.161 123.004 122.820 0.038 0.000 2.574 60 A HA 0.618 4.938 4.320 0.000 0.000 0.297 60 A C -1.350 176.287 177.584 0.088 0.000 1.062 60 A CA -0.605 51.501 52.037 0.114 0.000 0.686 60 A CB 1.352 20.489 19.000 0.229 0.000 1.285 60 A HN -0.002 nan 8.150 nan 0.000 0.403 61 I N 1.963 122.623 120.570 0.150 0.000 2.355 61 I HA 0.317 4.487 4.170 0.000 0.000 0.288 61 I C -1.280 174.953 176.117 0.194 0.000 0.999 61 I CA -0.689 60.706 61.300 0.159 0.000 1.163 61 I CB 1.570 39.676 38.000 0.177 0.000 1.316 61 I HN 0.374 nan 8.210 nan 0.000 0.454 62 L N 7.661 128.974 121.223 0.150 0.000 2.276 62 L HA 0.476 4.816 4.340 0.000 0.000 0.286 62 L C -0.045 176.911 176.870 0.143 0.000 1.024 62 L CA -0.028 54.900 54.840 0.146 0.000 0.826 62 L CB 0.921 43.014 42.059 0.057 0.000 1.211 62 L HN 0.417 nan 8.230 nan 0.000 0.422 63 L N 4.527 125.840 121.223 0.150 0.000 2.416 63 L HA 0.579 4.919 4.340 0.000 0.000 0.262 63 L C -1.868 175.076 176.870 0.122 0.000 1.093 63 L CA -1.896 53.023 54.840 0.133 0.000 0.801 63 L CB 0.840 42.968 42.059 0.116 0.000 1.191 63 L HN 0.367 nan 8.230 nan 0.000 0.459 64 P HA 0.058 nan 4.420 nan 0.000 0.273 64 P C 0.891 178.241 177.300 0.084 0.000 1.250 64 P CA -0.451 62.709 63.100 0.100 0.000 0.793 64 P CB 0.575 32.323 31.700 0.080 0.000 1.011 65 I N 0.295 120.910 120.570 0.075 0.000 2.335 65 I HA -0.204 3.966 4.170 0.000 0.000 0.251 65 I C 1.822 177.973 176.117 0.056 0.000 1.129 65 I CA 2.153 63.492 61.300 0.066 0.000 1.402 65 I CB -1.659 36.376 38.000 0.059 0.000 1.069 65 I HN 0.346 nan 8.210 nan 0.000 0.424 66 S N -0.300 115.429 115.700 0.049 0.000 2.561 66 S HA 0.168 4.638 4.470 0.000 0.000 0.225 66 S C 1.589 176.213 174.600 0.040 0.000 0.977 66 S CA 0.444 58.666 58.200 0.037 0.000 0.926 66 S CB -0.289 62.925 63.200 0.023 0.000 0.769 66 S HN 0.602 nan 8.310 nan 0.000 0.533 67 G N 1.623 110.456 108.800 0.054 0.000 2.574 67 G HA2 -0.329 3.631 3.960 0.000 0.000 0.301 67 G HA3 -0.329 3.631 3.960 0.000 0.000 0.301 67 G C 0.212 175.145 174.900 0.054 0.000 1.166 67 G CA 1.218 46.355 45.100 0.062 0.000 0.971 67 G HN 1.529 nan 8.290 nan 0.000 0.542 68 T N -0.847 113.737 114.554 0.050 0.000 2.831 68 T HA 0.643 4.993 4.350 0.000 0.000 0.287 68 T C 0.205 174.894 174.700 -0.018 0.000 1.070 68 T CA 0.364 62.472 62.100 0.013 0.000 1.010 68 T CB 1.982 70.862 68.868 0.020 0.000 1.264 68 T HN 1.527 nan 8.240 nan 0.000 0.532 69 N N 0.030 118.681 118.700 -0.082 0.000 2.514 69 N HA 0.263 5.003 4.740 0.000 0.000 0.299 69 N C 0.618 176.037 175.510 -0.152 0.000 1.292 69 N CA -0.668 52.329 53.050 -0.089 0.000 0.963 69 N CB -0.108 38.325 38.487 -0.090 0.000 1.124 69 N HN 0.641 nan 8.380 nan 0.000 0.580 70 E N -1.213 118.914 120.200 -0.122 0.000 2.482 70 E HA 0.045 4.395 4.350 0.000 0.000 0.196 70 E C 0.465 176.888 176.600 -0.295 0.000 1.047 70 E CA 0.556 56.897 56.400 -0.100 0.000 0.869 70 E CB -0.223 29.471 29.700 -0.010 0.000 0.836 70 E HN 0.671 nan 8.360 nan 0.000 0.520 71 A N -0.213 122.360 122.820 -0.411 0.000 2.430 71 A HA 0.435 4.755 4.320 0.000 0.000 0.243 71 A C 1.480 178.606 177.584 -0.764 0.000 1.254 71 A CA 0.525 52.290 52.037 -0.455 0.000 0.914 71 A CB 0.121 18.994 19.000 -0.212 0.000 0.998 71 A HN 0.172 nan 8.150 nan 0.000 0.515 72 G N 0.148 108.255 108.800 -1.155 0.000 2.153 72 G HA2 -0.306 3.654 3.960 0.000 0.000 0.252 72 G HA3 -0.306 3.654 3.960 0.000 0.000 0.252 72 G C 0.218 174.955 174.900 -0.270 0.000 0.994 72 G CA 0.671 45.261 45.100 -0.849 0.000 0.698 72 G HN 0.806 nan 8.290 nan 0.000 0.521 73 K N 0.377 120.640 120.400 -0.227 0.000 2.368 73 K HA 0.515 4.835 4.320 0.000 0.000 0.282 73 K C 0.261 176.824 176.600 -0.061 0.000 1.035 73 K CA -0.319 55.904 56.287 -0.108 0.000 0.973 73 K CB 0.959 33.400 32.500 -0.100 0.000 0.957 73 K HN 0.179 nan 8.250 nan 0.000 0.474 74 V N 4.796 124.699 119.914 -0.019 0.000 2.370 74 V HA 0.173 4.293 4.120 0.000 0.000 0.283 74 V C -0.488 175.602 176.094 -0.007 0.000 1.023 74 V CA -0.977 61.328 62.300 0.007 0.000 0.857 74 V CB 1.311 33.163 31.823 0.048 0.000 0.985 74 V HN 0.832 nan 8.190 nan 0.000 0.443 75 D N 2.680 123.072 120.400 -0.014 0.000 2.382 75 D HA 0.443 5.083 4.640 0.000 0.000 0.245 75 D C 0.202 176.472 176.300 -0.050 0.000 1.120 75 D CA 0.533 54.512 54.000 -0.035 0.000 0.890 75 D CB 1.596 42.375 40.800 -0.035 0.000 1.201 75 D HN 0.645 nan 8.370 nan 0.000 0.433 76 T N 0.154 114.653 114.554 -0.093 0.000 3.193 76 T HA 0.323 4.673 4.350 0.000 0.000 0.332 76 T C 0.706 175.278 174.700 -0.213 0.000 1.208 76 T CA -0.736 61.267 62.100 -0.162 0.000 1.080 76 T CB 0.463 69.211 68.868 -0.199 0.000 1.180 76 T HN 0.371 nan 8.240 nan 0.000 0.469 77 I N 0.898 121.259 120.570 -0.350 0.000 3.793 77 I HA 0.413 4.583 4.170 0.000 0.000 0.315 77 I C 0.011 175.764 176.117 -0.607 0.000 1.275 77 I CA 0.225 61.243 61.300 -0.470 0.000 1.214 77 I CB -0.146 37.515 38.000 -0.563 0.000 1.018 77 I HN 0.386 nan 8.210 nan 0.000 0.439 78 F N 1.128 120.945 119.950 -0.222 0.000 2.647 78 F HA 0.435 4.962 4.527 0.000 0.000 0.300 78 F C 0.663 176.375 175.800 -0.146 0.000 1.106 78 F CA -0.405 57.483 58.000 -0.186 0.000 1.313 78 F CB 0.193 39.024 39.000 -0.282 0.000 1.007 78 F HN 0.100 nan 8.300 nan 0.000 0.536 79 S N -0.596 115.084 115.700 -0.033 0.000 2.558 79 S HA 0.288 4.758 4.470 0.000 0.000 0.277 79 S C -0.045 174.533 174.600 -0.037 0.000 1.143 79 S CA -0.660 57.531 58.200 -0.015 0.000 0.865 79 S CB 0.784 63.976 63.200 -0.014 0.000 1.102 79 S HN 0.054 nan 8.310 nan 0.000 0.454 80 N N 1.537 120.228 118.700 -0.016 0.000 2.254 80 N HA 0.164 4.904 4.740 0.000 0.000 0.190 80 N C 0.425 175.927 175.510 -0.012 0.000 1.107 80 N CA 0.678 53.716 53.050 -0.019 0.000 0.869 80 N CB 0.400 38.881 38.487 -0.011 0.000 0.983 80 N HN 0.876 nan 8.380 nan 0.000 0.487 81 E N 1.045 121.243 120.200 -0.003 0.000 2.354 81 E HA 0.319 4.669 4.350 0.000 0.000 0.269 81 E C 0.018 176.617 176.600 -0.001 0.000 1.036 81 E CA -0.659 55.744 56.400 0.005 0.000 0.876 81 E CB 0.245 29.957 29.700 0.019 0.000 1.009 81 E HN 0.248 nan 8.360 nan 0.000 0.416 82 S N 0.751 116.452 115.700 0.002 0.000 2.475 82 S HA 0.639 5.109 4.470 0.000 0.000 0.281 82 S C -0.185 174.422 174.600 0.012 0.000 1.198 82 S CA -0.588 57.611 58.200 -0.002 0.000 1.063 82 S CB -0.011 63.184 63.200 -0.009 0.000 0.972 82 S HN 0.524 nan 8.310 nan 0.000 0.486 83 I N 3.265 123.843 120.570 0.013 0.000 2.382 83 I HA 0.386 4.556 4.170 0.000 0.000 0.286 83 I C -0.921 175.213 176.117 0.030 0.000 1.002 83 I CA -0.907 60.416 61.300 0.039 0.000 1.135 83 I CB 1.846 39.880 38.000 0.055 0.000 1.288 83 I HN 0.392 nan 8.210 nan 0.000 0.448 84 V N 6.933 126.870 119.914 0.037 0.000 2.384 84 V HA 0.304 4.424 4.120 0.000 0.000 0.287 84 V C -0.255 175.872 176.094 0.055 0.000 1.020 84 V CA -0.704 61.605 62.300 0.016 0.000 0.850 84 V CB 1.943 33.760 31.823 -0.010 0.000 0.987 84 V HN 0.434 nan 8.190 nan 0.000 0.436 85 L N 6.912 128.173 121.223 0.063 0.000 2.325 85 L HA 0.527 4.867 4.340 0.000 0.000 0.284 85 L C 0.691 177.622 176.870 0.102 0.000 1.089 85 L CA 0.703 55.592 54.840 0.082 0.000 0.836 85 L CB 1.006 43.128 42.059 0.105 0.000 1.184 85 L HN 0.890 nan 8.230 nan 0.000 0.444 86 T N 0.079 114.636 114.554 0.006 0.000 2.936 86 T HA 0.298 4.648 4.350 0.000 0.000 0.282 86 T C 0.701 175.336 174.700 -0.109 0.000 1.003 86 T CA -0.321 61.780 62.100 0.001 0.000 1.005 86 T CB 1.151 70.005 68.868 -0.023 0.000 1.097 86 T HN 0.714 nan 8.240 nan 0.000 0.532 87 E N 0.398 120.540 120.200 -0.098 0.000 2.216 87 E HA 0.059 4.409 4.350 0.000 0.000 0.192 87 E C 1.121 177.617 176.600 -0.173 0.000 0.988 87 E CA 0.757 57.066 56.400 -0.152 0.000 0.834 87 E CB -0.279 29.339 29.700 -0.138 0.000 0.772 87 E HN 0.883 nan 8.360 nan 0.000 0.479 91 E N 2.848 122.929 120.200 -0.198 0.000 2.347 91 E HA -0.095 4.255 4.350 0.000 0.000 0.196 91 E C 1.736 178.286 176.600 -0.083 0.000 1.008 91 E CA 1.365 57.693 56.400 -0.119 0.000 0.852 91 E CB -0.142 29.499 29.700 -0.099 0.000 0.783 91 E HN 0.472 nan 8.360 nan 0.000 0.505 92 K N 1.640 121.979 120.400 -0.102 0.000 2.459 92 K HA 0.025 4.345 4.320 0.000 0.000 0.193 92 K C 1.278 177.922 176.600 0.073 0.000 1.030 92 K CA 1.039 57.325 56.287 -0.003 0.000 1.026 92 K CB -0.655 31.862 32.500 0.028 0.000 0.809 92 K HN 0.467 nan 8.250 nan 0.000 0.504 93 T N -0.600 113.972 114.554 0.031 0.000 2.899 93 T HA 0.494 4.844 4.350 0.000 0.000 0.284 93 T C -2.668 172.023 174.700 -0.015 0.000 1.004 93 T CA -2.032 60.102 62.100 0.056 0.000 1.043 93 T CB 1.537 70.425 68.868 0.034 0.000 1.013 93 T HN 0.109 nan 8.240 nan 0.000 0.518 94 P HA 0.182 nan 4.420 nan 0.000 0.272 94 P C 0.670 177.897 177.300 -0.120 0.000 1.230 94 P CA -0.388 62.667 63.100 -0.074 0.000 0.788 94 P CB 0.424 32.071 31.700 -0.088 0.000 0.949 95 N N 1.345 120.036 118.700 -0.014 0.000 2.132 95 N HA -0.256 4.484 4.740 0.000 0.000 0.191 95 N C 1.529 177.043 175.510 0.008 0.000 1.015 95 N CA 1.785 54.840 53.050 0.009 0.000 0.864 95 N CB -0.717 37.804 38.487 0.057 0.000 1.006 95 N HN 0.564 nan 8.380 nan 0.000 0.430 96 H N -2.140 116.938 119.070 0.014 0.000 2.547 96 H HA 0.121 4.677 4.556 0.000 0.000 0.266 96 H C 0.215 175.552 175.328 0.016 0.000 0.988 96 H CA -0.094 55.962 56.048 0.013 0.000 1.147 96 H CB -1.263 28.512 29.762 0.021 0.000 1.365 96 H HN 0.216 nan 8.280 nan 0.000 0.589 97 C N 2.680 121.775 119.300 -0.342 0.000 2.633 97 C HA 0.305 4.765 4.460 0.000 0.000 0.415 97 C C 0.488 175.427 174.990 -0.085 0.000 1.393 97 C CA -0.345 58.543 59.018 -0.216 0.000 1.700 97 C CB -0.810 26.822 27.740 -0.180 0.000 2.541 97 C HN 0.328 nan 8.230 nan 0.000 0.603 98 V N 7.511 127.400 119.914 -0.042 0.000 2.513 98 V HA 0.442 4.562 4.120 0.000 0.000 0.299 98 V C -0.010 175.996 176.094 -0.146 0.000 1.035 98 V CA -0.483 61.739 62.300 -0.130 0.000 0.889 98 V CB 1.750 33.457 31.823 -0.194 0.000 0.988 98 V HN 0.719 nan 8.190 nan 0.000 0.440 99 V N 5.030 124.816 119.914 -0.214 0.000 2.427 99 V HA 0.445 4.566 4.120 0.000 0.000 0.286 99 V C -0.948 174.991 176.094 -0.259 0.000 1.034 99 V CA -0.562 61.666 62.300 -0.120 0.000 0.893 99 V CB 1.205 32.993 31.823 -0.059 0.000 0.982 99 V HN 0.731 nan 8.190 nan 0.000 0.452 100 Y N 2.670 122.984 120.300 0.023 0.000 2.352 100 Y HA 0.681 5.231 4.550 0.000 0.000 0.339 100 Y C 0.505 176.424 175.900 0.032 0.000 0.992 100 Y CA -0.028 58.085 58.100 0.023 0.000 1.100 100 Y CB 2.222 40.693 38.460 0.017 0.000 1.192 100 Y HN 0.634 nan 8.280 nan 0.000 0.458 101 S N 0.364 116.163 115.700 0.165 0.000 2.720 101 S HA 0.660 5.130 4.470 0.000 0.000 0.287 101 S C 0.714 175.377 174.600 0.105 0.000 1.168 101 S CA -0.072 58.198 58.200 0.117 0.000 0.832 101 S CB 1.176 64.422 63.200 0.076 0.000 1.166 101 S HN 0.862 nan 8.310 nan 0.000 0.493 102 G N 0.800 109.649 108.800 0.081 0.000 2.564 102 G HA2 0.289 4.250 3.960 0.000 0.000 0.212 102 G HA3 0.289 4.250 3.960 0.000 0.000 0.212 102 G C 0.511 175.443 174.900 0.054 0.000 1.199 102 G CA 0.744 45.885 45.100 0.068 0.000 0.832 102 G HN 0.844 nan 8.290 nan 0.000 0.565 103 I N -2.968 117.631 120.570 0.048 0.000 3.170 103 I HA 0.822 4.992 4.170 0.000 0.000 0.312 103 I C -0.469 175.672 176.117 0.039 0.000 1.085 103 I CA -0.987 60.336 61.300 0.038 0.000 0.999 103 I CB 2.192 40.212 38.000 0.034 0.000 1.233 103 I HN 0.097 nan 8.210 nan 0.000 0.467 104 S N 0.596 116.315 115.700 0.033 0.000 2.841 104 S HA 0.752 5.222 4.470 0.000 0.000 0.318 104 S C -1.108 173.516 174.600 0.040 0.000 1.127 104 S CA -0.492 57.730 58.200 0.036 0.000 0.883 104 S CB 1.368 64.580 63.200 0.021 0.000 1.271 104 S HN 1.053 nan 8.310 nan 0.000 0.567 105 N N -1.432 117.297 118.700 0.049 0.000 3.308 105 N HA 0.199 4.940 4.740 0.000 0.000 0.276 105 N C 0.386 175.930 175.510 0.057 0.000 1.533 105 N CA 0.130 53.212 53.050 0.054 0.000 0.878 105 N CB -0.127 38.399 38.487 0.066 0.000 1.566 105 N HN 0.506 nan 8.380 nan 0.000 0.546 106 T N -3.541 111.050 114.554 0.062 0.000 2.821 106 T HA -0.170 4.181 4.350 0.000 0.000 0.267 106 T C 1.531 176.263 174.700 0.054 0.000 1.046 106 T CA 1.352 63.479 62.100 0.045 0.000 1.139 106 T CB -0.709 68.184 68.868 0.041 0.000 0.871 106 T HN 0.471 nan 8.240 nan 0.000 0.454 107 Y N 1.565 121.858 120.300 -0.012 0.000 2.114 107 Y HA 0.043 4.593 4.550 0.000 0.000 0.284 107 Y C 2.246 178.133 175.900 -0.022 0.000 1.143 107 Y CA 1.200 59.290 58.100 -0.016 0.000 1.135 107 Y CB -0.637 37.815 38.460 -0.014 0.000 0.980 107 Y HN 0.184 nan 8.280 nan 0.000 0.499 108 L N 1.155 122.442 121.223 0.107 0.000 2.056 108 L HA -0.211 4.130 4.340 0.000 0.000 0.207 108 L C 1.844 178.661 176.870 -0.088 0.000 1.078 108 L CA 1.825 56.677 54.840 0.020 0.000 0.749 108 L CB -1.222 40.901 42.059 0.107 0.000 0.901 108 L HN 0.250 nan 8.230 nan 0.000 0.433 109 N N -0.585 118.083 118.700 -0.054 0.000 2.223 109 N HA -0.223 4.517 4.740 0.000 0.000 0.185 109 N C 1.832 177.280 175.510 -0.103 0.000 1.016 109 N CA 1.115 54.127 53.050 -0.063 0.000 0.863 109 N CB -0.144 38.322 38.487 -0.035 0.000 0.983 109 N HN 0.456 nan 8.380 nan 0.000 0.429 110 Q N 0.367 120.077 119.800 -0.150 0.000 2.083 110 Q HA 0.066 4.407 4.340 0.000 0.000 0.198 110 Q C 0.641 176.513 176.000 -0.214 0.000 0.969 110 Q CA 0.662 56.360 55.803 -0.176 0.000 0.838 110 Q CB -0.122 28.489 28.738 -0.211 0.000 0.900 110 Q HN 0.280 nan 8.270 nan 0.000 0.436 114 K N 1.613 121.958 120.400 -0.091 0.000 2.147 114 K HA -0.078 4.243 4.320 0.000 0.000 0.205 114 K C 2.055 178.606 176.600 -0.081 0.000 1.049 114 K CA 2.111 58.346 56.287 -0.085 0.000 0.936 114 K CB 0.066 32.505 32.500 -0.102 0.000 0.722 114 K HN 0.676 nan 8.250 nan 0.000 0.446 115 T N -2.269 112.230 114.554 -0.092 0.000 3.044 115 T HA 0.020 4.370 4.350 0.000 0.000 0.250 115 T C 0.464 175.120 174.700 -0.072 0.000 1.081 115 T CA 0.067 62.114 62.100 -0.088 0.000 1.040 115 T CB -0.079 68.722 68.868 -0.112 0.000 0.962 115 T HN 0.175 nan 8.240 nan 0.000 0.506 116 N N 1.745 120.405 118.700 -0.067 0.000 2.708 116 N HA -0.158 4.582 4.740 0.000 0.000 0.255 116 N C -1.150 174.327 175.510 -0.055 0.000 1.046 116 N CA 0.299 53.316 53.050 -0.054 0.000 0.715 116 N CB -0.940 37.522 38.487 -0.041 0.000 0.895 116 N HN 0.437 nan 8.380 nan 0.000 0.545 117 R N 0.026 120.486 120.500 -0.068 0.000 2.740 117 R HA 0.477 4.817 4.340 0.000 0.000 0.282 117 R C -0.233 176.021 176.300 -0.077 0.000 0.969 117 R CA -0.553 55.504 56.100 -0.072 0.000 0.918 117 R CB 0.986 31.235 30.300 -0.084 0.000 1.175 117 R HN 0.208 nan 8.270 nan 0.000 0.464 118 T N 2.744 117.249 114.554 -0.082 0.000 2.851 118 T HA 0.250 4.600 4.350 0.000 0.000 0.298 118 T C -0.089 174.524 174.700 -0.145 0.000 0.977 118 T CA -0.216 61.824 62.100 -0.100 0.000 1.126 118 T CB 0.377 69.189 68.868 -0.094 0.000 0.916 118 T HN 0.198 nan 8.240 nan 0.000 0.529 119 L N 5.369 126.512 121.223 -0.134 0.000 2.313 119 L HA 0.654 4.994 4.340 0.000 0.000 0.283 119 L C -0.969 175.801 176.870 -0.166 0.000 1.013 119 L CA -0.549 54.201 54.840 -0.151 0.000 0.816 119 L CB 1.488 43.494 42.059 -0.090 0.000 1.236 119 L HN 0.411 nan 8.230 nan 0.000 0.419 120 V N 5.325 125.088 119.914 -0.252 0.000 2.384 120 V HA 0.428 4.548 4.120 0.000 0.000 0.287 120 V C -0.149 175.924 176.094 -0.036 0.000 1.020 120 V CA -0.717 61.481 62.300 -0.171 0.000 0.850 120 V CB 1.399 33.053 31.823 -0.282 0.000 0.987 120 V HN 0.657 nan 8.190 nan 0.000 0.436 121 K N 5.830 126.233 120.400 0.004 0.000 2.299 121 K HA 0.516 4.836 4.320 0.000 0.000 0.268 121 K C -0.261 176.375 176.600 0.059 0.000 1.075 121 K CA -0.295 56.015 56.287 0.037 0.000 0.936 121 K CB 0.963 33.476 32.500 0.021 0.000 1.228 121 K HN 0.534 nan 8.250 nan 0.000 0.454 125 R N 2.196 122.714 120.500 0.031 0.000 2.242 125 R HA 0.117 4.458 4.340 0.000 0.000 0.334 125 R C 0.160 176.472 176.300 0.019 0.000 1.071 125 R CA -0.142 55.976 56.100 0.030 0.000 0.922 125 R CB 0.460 30.788 30.300 0.047 0.000 1.023 125 R HN 0.047 nan 8.270 nan 0.000 0.458 126 D N 2.299 122.700 120.400 0.002 0.000 2.190 126 D HA -0.205 4.435 4.640 0.000 0.000 0.200 126 D C 1.327 177.600 176.300 -0.044 0.000 0.992 126 D CA 1.539 55.528 54.000 -0.019 0.000 0.854 126 D CB 0.119 40.903 40.800 -0.028 0.000 0.936 126 D HN 0.616 nan 8.370 nan 0.000 0.462 127 D N 0.644 121.025 120.400 -0.032 0.000 2.117 127 D HA -0.151 4.489 4.640 0.000 0.000 0.198 127 D C 2.047 178.330 176.300 -0.029 0.000 0.982 127 D CA 0.425 54.376 54.000 -0.081 0.000 0.828 127 D CB -0.487 40.313 40.800 0.001 0.000 0.967 127 D HN 0.149 nan 8.370 nan 0.000 0.464 128 I N 1.854 122.476 120.570 0.087 0.000 2.252 128 I HA -0.122 4.049 4.170 0.000 0.000 0.245 128 I C 2.779 178.956 176.117 0.101 0.000 1.102 128 I CA 0.854 62.247 61.300 0.154 0.000 1.385 128 I CB -1.518 36.548 38.000 0.110 0.000 1.064 128 I HN 0.054 nan 8.210 nan 0.000 0.414 129 A N 1.006 123.852 122.820 0.044 0.000 1.908 129 A HA -0.183 4.137 4.320 0.000 0.000 0.218 129 A C 2.409 179.997 177.584 0.006 0.000 1.181 129 A CA 1.550 53.603 52.037 0.026 0.000 0.627 129 A CB -0.752 18.254 19.000 0.009 0.000 0.818 129 A HN 0.385 nan 8.150 nan 0.000 0.445 130 I N -2.186 118.354 120.570 -0.051 0.000 2.233 130 I HA -0.229 3.941 4.170 0.000 0.000 0.243 130 I C 2.323 178.395 176.117 -0.075 0.000 1.093 130 I CA 1.222 62.458 61.300 -0.107 0.000 1.380 130 I CB -0.405 37.471 38.000 -0.208 0.000 1.067 130 I HN 0.361 nan 8.210 nan 0.000 0.413 131 Y N 0.580 120.887 120.300 0.013 0.000 2.224 131 Y HA -0.265 4.285 4.550 0.000 0.000 0.289 131 Y C 2.388 178.298 175.900 0.015 0.000 1.146 131 Y CA 1.654 59.762 58.100 0.013 0.000 1.182 131 Y CB -0.863 37.604 38.460 0.011 0.000 0.983 131 Y HN 0.250 nan 8.280 nan 0.000 0.524 132 N N -0.268 118.529 118.700 0.162 0.000 2.396 132 N HA -0.131 4.609 4.740 0.000 0.000 0.180 132 N C 1.766 177.320 175.510 0.073 0.000 1.028 132 N CA 1.045 54.158 53.050 0.104 0.000 0.893 132 N CB -0.200 38.337 38.487 0.085 0.000 0.967 132 N HN 0.276 nan 8.380 nan 0.000 0.440 133 S N -0.537 115.199 115.700 0.059 0.000 2.453 133 S HA -0.028 4.442 4.470 0.000 0.000 0.231 133 S C 1.890 176.519 174.600 0.048 0.000 1.005 133 S CA 0.397 58.623 58.200 0.044 0.000 0.949 133 S CB -0.494 62.720 63.200 0.025 0.000 0.774 133 S HN 0.333 nan 8.310 nan 0.000 0.510 134 I N 2.726 123.332 120.570 0.060 0.000 2.113 134 I HA -0.066 4.104 4.170 0.000 0.000 0.238 134 I C -0.478 175.666 176.117 0.045 0.000 1.070 134 I CA 1.091 62.423 61.300 0.054 0.000 1.332 134 I CB -1.468 36.576 38.000 0.072 0.000 1.044 134 I HN 0.254 nan 8.210 nan 0.000 0.402 135 P HA -0.103 nan 4.420 nan 0.000 0.222 135 P C 1.519 178.845 177.300 0.043 0.000 1.147 135 P CA 1.489 64.615 63.100 0.043 0.000 0.790 135 P CB -0.277 31.451 31.700 0.047 0.000 0.780 136 T N -0.108 114.475 114.554 0.048 0.000 2.821 136 T HA -0.046 4.305 4.350 0.000 0.000 0.267 136 T C 2.003 176.737 174.700 0.056 0.000 1.046 136 T CA 1.583 63.714 62.100 0.052 0.000 1.139 136 T CB -0.610 68.289 68.868 0.051 0.000 0.871 136 T HN 0.092 nan 8.240 nan 0.000 0.454 137 A N 1.566 124.415 122.820 0.048 0.000 1.929 137 A HA -0.061 4.259 4.320 0.000 0.000 0.216 137 A C 2.190 179.773 177.584 -0.001 0.000 1.176 137 A CA 1.215 53.278 52.037 0.043 0.000 0.628 137 A CB -0.384 18.634 19.000 0.030 0.000 0.816 137 A HN 0.524 nan 8.150 nan 0.000 0.444 138 E N -0.602 119.598 120.200 -0.001 0.000 2.106 138 E HA -0.101 4.249 4.350 0.000 0.000 0.192 138 E C 2.077 178.680 176.600 0.005 0.000 0.984 138 E CA 0.753 57.143 56.400 -0.017 0.000 0.806 138 E CB -0.297 29.401 29.700 -0.002 0.000 0.750 138 E HN 0.608 nan 8.360 nan 0.000 0.458 139 G N 0.648 109.468 108.800 0.034 0.000 2.421 139 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 139 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 139 G C 1.602 176.555 174.900 0.089 0.000 1.143 139 G CA 1.027 46.162 45.100 0.058 0.000 0.784 139 G HN 0.160 nan 8.290 nan 0.000 0.541 140 T N 1.190 115.802 114.554 0.097 0.000 2.777 140 T HA 0.087 4.437 4.350 0.000 0.000 0.266 140 T C 1.482 176.312 174.700 0.216 0.000 1.040 140 T CA 0.228 62.430 62.100 0.171 0.000 1.141 140 T CB -0.002 69.002 68.868 0.227 0.000 0.868 140 T HN 0.143 nan 8.240 nan 0.000 0.444 145 I N 0.821 121.488 120.570 0.161 0.000 2.286 145 I HA -0.238 3.932 4.170 0.000 0.000 0.245 145 I C 2.643 178.738 176.117 -0.037 0.000 1.104 145 I CA 1.620 62.943 61.300 0.039 0.000 1.397 145 I CB -0.245 37.772 38.000 0.027 0.000 1.072 145 I HN 0.442 nan 8.210 nan 0.000 0.417 146 Q N 0.022 119.801 119.800 -0.034 0.000 2.061 146 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 146 Q C 1.659 177.454 176.000 -0.343 0.000 0.984 146 Q CA 1.779 57.462 55.803 -0.200 0.000 0.846 146 Q CB -0.131 28.423 28.738 -0.306 0.000 0.902 146 Q HN 0.627 nan 8.270 nan 0.000 0.421 147 H N -0.891 118.074 119.070 -0.175 0.000 2.539 147 H HA 0.086 4.642 4.556 0.000 0.000 0.269 147 H C -0.016 175.064 175.328 -0.414 0.000 0.980 147 H CA 0.541 56.360 56.048 -0.382 0.000 1.152 147 H CB 0.425 29.691 29.762 -0.827 0.000 1.407 147 H HN 0.141 nan 8.280 nan 0.000 0.564 148 T N -1.604 112.777 114.554 -0.287 0.000 2.888 148 T HA 0.150 4.500 4.350 0.000 0.000 0.284 148 T C 0.532 174.993 174.700 -0.399 0.000 1.017 148 T CA -0.907 60.886 62.100 -0.512 0.000 1.022 148 T CB 1.989 70.229 68.868 -1.046 0.000 1.013 148 T HN 0.190 nan 8.240 nan 0.000 0.465 149 D N 0.315 120.535 120.400 -0.301 0.000 2.342 149 D HA 0.153 4.794 4.640 0.000 0.000 0.221 149 D C 0.096 176.403 176.300 0.010 0.000 1.101 149 D CA -0.492 53.453 54.000 -0.092 0.000 0.837 149 D CB -0.529 40.272 40.800 0.002 0.000 0.938 149 D HN 0.579 nan 8.370 nan 0.000 0.508 150 F N -0.627 119.335 119.950 0.021 0.000 2.611 150 F HA 0.644 5.171 4.527 0.000 0.000 0.324 150 F C 0.160 175.998 175.800 0.063 0.000 1.061 150 F CA -1.523 56.493 58.000 0.027 0.000 0.954 150 F CB 0.416 39.421 39.000 0.009 0.000 1.301 150 F HN -0.195 nan 8.300 nan 0.000 0.482 151 T N 0.175 114.917 114.554 0.313 0.000 2.919 151 T HA 0.226 4.576 4.350 0.000 0.000 0.302 151 T C 1.105 176.036 174.700 0.386 0.000 1.031 151 T CA -0.611 61.639 62.100 0.251 0.000 1.127 151 T CB 0.695 69.685 68.868 0.204 0.000 0.952 151 T HN 0.566 nan 8.240 nan 0.000 0.540 152 I N 0.889 121.637 120.570 0.296 0.000 2.315 152 I HA -0.057 4.113 4.170 0.000 0.000 0.248 152 I C 1.442 177.740 176.117 0.302 0.000 1.117 152 I CA 0.991 62.495 61.300 0.340 0.000 1.404 152 I CB -1.718 36.470 38.000 0.312 0.000 1.071 152 I HN 0.880 nan 8.210 nan 0.000 0.419 153 H N 1.292 120.463 119.070 0.169 0.000 3.107 153 H HA 0.271 4.827 4.556 0.000 0.000 0.301 153 H C 1.359 176.761 175.328 0.124 0.000 0.981 153 H CA 1.007 57.131 56.048 0.126 0.000 1.443 153 H CB 0.111 29.927 29.762 0.090 0.000 1.479 153 H HN 0.442 nan 8.280 nan 0.000 0.564 154 G N 2.450 111.254 108.800 0.008 0.000 2.176 154 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 154 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 154 G C 0.396 175.343 174.900 0.078 0.000 0.979 154 G CA 0.159 45.303 45.100 0.073 0.000 0.641 154 G HN 0.953 nan 8.290 nan 0.000 0.530 155 A N -0.277 122.615 122.820 0.121 0.000 2.257 155 A HA 0.684 5.004 4.320 0.000 0.000 0.289 155 A C 0.252 177.877 177.584 0.069 0.000 1.095 155 A CA -0.355 51.744 52.037 0.104 0.000 0.836 155 A CB 0.384 19.538 19.000 0.256 0.000 1.111 155 A HN 0.281 nan 8.150 nan 0.000 0.497 156 N N 0.346 119.068 118.700 0.037 0.000 2.439 156 N HA 0.426 5.166 4.740 0.000 0.000 0.249 156 N C -1.193 174.331 175.510 0.023 0.000 1.003 156 N CA -0.007 53.054 53.050 0.019 0.000 0.942 156 N CB 1.400 39.881 38.487 -0.010 0.000 1.115 156 N HN 0.288 nan 8.380 nan 0.000 0.505 157 V N 1.116 121.034 119.914 0.006 0.000 2.495 157 V HA 0.724 4.845 4.120 0.000 0.000 0.298 157 V C -0.026 176.031 176.094 -0.062 0.000 1.031 157 V CA -1.001 61.261 62.300 -0.063 0.000 0.871 157 V CB 1.564 33.297 31.823 -0.149 0.000 0.988 157 V HN 0.679 nan 8.190 nan 0.000 0.432 158 A N 4.471 127.243 122.820 -0.079 0.000 2.331 158 A HA 0.870 5.190 4.320 0.000 0.000 0.320 158 A C -0.847 176.703 177.584 -0.057 0.000 1.138 158 A CA -0.544 51.491 52.037 -0.004 0.000 0.790 158 A CB 1.517 20.547 19.000 0.050 0.000 1.206 158 A HN 0.677 nan 8.150 nan 0.000 0.470 159 V N 3.545 123.448 119.914 -0.019 0.000 2.417 159 V HA 0.360 4.480 4.120 0.000 0.000 0.291 159 V C -0.315 175.753 176.094 -0.043 0.000 1.024 159 V CA -0.331 61.938 62.300 -0.052 0.000 0.861 159 V CB 1.336 33.132 31.823 -0.045 0.000 0.985 159 V HN 0.744 nan 8.190 nan 0.000 0.436 160 L N 4.912 126.104 121.223 -0.052 0.000 2.255 160 L HA 0.815 5.155 4.340 0.000 0.000 0.289 160 L C 0.717 177.531 176.870 -0.094 0.000 1.046 160 L CA -0.122 54.669 54.840 -0.081 0.000 0.816 160 L CB 0.862 42.893 42.059 -0.047 0.000 1.197 160 L HN 0.965 nan 8.230 nan 0.000 0.427 161 G N 3.024 111.743 108.800 -0.135 0.000 2.911 161 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 161 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 161 G C -1.157 173.689 174.900 -0.091 0.000 1.136 161 G CA -0.895 44.137 45.100 -0.114 0.000 0.764 161 G HN 0.514 nan 8.290 nan 0.000 0.626 162 L N 2.945 124.114 121.223 -0.090 0.000 2.999 162 L HA 0.635 4.976 4.340 0.000 0.000 0.263 162 L C 1.244 178.084 176.870 -0.050 0.000 1.320 162 L CA 0.792 55.593 54.840 -0.065 0.000 0.913 162 L CB 0.082 42.099 42.059 -0.070 0.000 1.296 162 L HN 1.101 nan 8.230 nan 0.000 0.546 163 G N -0.459 108.315 108.800 -0.044 0.000 2.504 163 G HA2 0.159 4.119 3.960 0.000 0.000 0.257 163 G HA3 0.159 4.119 3.960 0.000 0.000 0.257 163 G C 0.738 175.623 174.900 -0.026 0.000 1.451 163 G CA -0.407 44.673 45.100 -0.034 0.000 1.059 163 G HN 0.388 nan 8.290 nan 0.000 0.550 164 R N -1.620 118.867 120.500 -0.022 0.000 2.081 164 R HA -0.071 4.269 4.340 0.000 0.000 0.235 164 R C 2.423 178.715 176.300 -0.012 0.000 1.131 164 R CA 1.265 57.352 56.100 -0.022 0.000 0.960 164 R CB -0.530 29.757 30.300 -0.023 0.000 0.856 164 R HN 0.252 nan 8.270 nan 0.000 0.436 165 V N 0.209 120.121 119.914 -0.003 0.000 2.599 165 V HA 0.051 4.171 4.120 0.000 0.000 0.245 165 V C 1.576 177.680 176.094 0.017 0.000 1.046 165 V CA 1.030 63.337 62.300 0.012 0.000 1.065 165 V CB -0.470 31.364 31.823 0.018 0.000 0.703 165 V HN 0.404 nan 8.190 nan 0.000 0.464 169 V N 3.097 123.065 119.914 0.090 0.000 2.295 169 V HA -0.118 4.002 4.120 0.000 0.000 0.246 169 V C 2.773 179.019 176.094 0.252 0.000 1.049 169 V CA 2.359 64.764 62.300 0.175 0.000 1.024 169 V CB -1.010 30.917 31.823 0.174 0.000 0.648 169 V HN 0.608 nan 8.190 nan 0.000 0.447 170 A N -0.346 122.569 122.820 0.158 0.000 1.902 170 A HA -0.254 4.066 4.320 0.000 0.000 0.217 170 A C 2.407 180.082 177.584 0.153 0.000 1.181 170 A CA 2.020 54.150 52.037 0.154 0.000 0.623 170 A CB -0.585 18.457 19.000 0.069 0.000 0.818 170 A HN 0.454 nan 8.150 nan 0.000 0.443 171 R N -0.720 119.837 120.500 0.095 0.000 2.096 171 R HA -0.135 4.205 4.340 0.000 0.000 0.235 171 R C 1.719 178.054 176.300 0.059 0.000 1.127 171 R CA 1.460 57.599 56.100 0.065 0.000 0.968 171 R CB -0.066 30.256 30.300 0.037 0.000 0.861 171 R HN 0.224 nan 8.270 nan 0.000 0.440 172 K N -0.349 120.080 120.400 0.048 0.000 2.155 172 K HA -0.080 4.240 4.320 0.000 0.000 0.203 172 K C 1.777 178.322 176.600 -0.092 0.000 1.052 172 K CA 1.161 57.423 56.287 -0.042 0.000 0.948 172 K CB -0.338 32.094 32.500 -0.114 0.000 0.728 172 K HN 0.167 nan 8.250 nan 0.000 0.448 173 F N 1.091 121.059 119.950 0.030 0.000 2.206 173 F HA -0.081 4.446 4.527 0.000 0.000 0.298 173 F C 2.307 178.122 175.800 0.024 0.000 1.090 173 F CA 1.013 59.035 58.000 0.036 0.000 1.323 173 F CB -0.530 38.496 39.000 0.043 0.000 1.028 173 F HN -0.024 nan 8.300 nan 0.000 0.492 174 A N 0.107 123.034 122.820 0.179 0.000 1.940 174 A HA -0.153 4.167 4.320 0.000 0.000 0.219 174 A C 2.396 180.008 177.584 0.047 0.000 1.176 174 A CA 1.816 53.910 52.037 0.093 0.000 0.631 174 A CB -1.274 17.768 19.000 0.071 0.000 0.814 174 A HN 0.315 nan 8.150 nan 0.000 0.446 175 A N -0.487 122.355 122.820 0.035 0.000 1.933 175 A HA 0.008 4.329 4.320 0.000 0.000 0.218 175 A C 1.984 179.579 177.584 0.018 0.000 1.175 175 A CA 1.346 53.392 52.037 0.016 0.000 0.628 175 A CB -0.507 18.492 19.000 -0.002 0.000 0.814 175 A HN 0.470 nan 8.150 nan 0.000 0.444 176 L N -1.079 120.153 121.223 0.014 0.000 2.622 176 L HA 0.089 4.429 4.340 0.000 0.000 0.233 176 L C 1.645 178.547 176.870 0.053 0.000 1.156 176 L CA 0.582 55.447 54.840 0.042 0.000 0.866 176 L CB -0.301 41.768 42.059 0.017 0.000 0.980 176 L HN 0.632 nan 8.230 nan 0.000 0.448 177 G N -0.274 108.506 108.800 -0.033 0.000 2.141 177 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 177 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 177 G C 0.371 175.141 174.900 -0.218 0.000 0.982 177 G CA 0.038 44.980 45.100 -0.264 0.000 0.662 177 G HN 0.501 nan 8.290 nan 0.000 0.527 178 A N -0.239 122.582 122.820 0.001 0.000 2.366 178 A HA 0.656 4.976 4.320 0.000 0.000 0.249 178 A C 0.603 178.208 177.584 0.034 0.000 1.084 178 A CA 0.174 52.255 52.037 0.074 0.000 0.794 178 A CB 0.416 19.549 19.000 0.221 0.000 1.034 178 A HN 0.375 nan 8.150 nan 0.000 0.491 179 K N 1.342 121.762 120.400 0.034 0.000 2.266 179 K HA 0.423 4.743 4.320 0.000 0.000 0.274 179 K C -1.262 175.360 176.600 0.035 0.000 1.090 179 K CA -0.225 56.076 56.287 0.023 0.000 0.925 179 K CB 1.090 33.596 32.500 0.011 0.000 1.225 179 K HN 0.396 nan 8.250 nan 0.000 0.458 180 V N 4.336 124.278 119.914 0.046 0.000 2.394 180 V HA 0.244 4.364 4.120 0.000 0.000 0.282 180 V C -0.081 176.049 176.094 0.060 0.000 1.031 180 V CA -0.736 61.594 62.300 0.050 0.000 0.881 180 V CB 0.989 32.854 31.823 0.070 0.000 0.982 180 V HN 0.673 nan 8.190 nan 0.000 0.451 181 K N 3.576 124.025 120.400 0.081 0.000 2.316 181 K HA 0.885 5.205 4.320 0.000 0.000 0.251 181 K C -1.634 175.079 176.600 0.188 0.000 0.934 181 K CA -0.846 55.538 56.287 0.161 0.000 0.802 181 K CB 2.384 35.004 32.500 0.200 0.000 1.171 181 K HN 0.298 nan 8.250 nan 0.000 0.426 182 V N 1.433 121.420 119.914 0.122 0.000 2.531 182 V HA 0.518 4.638 4.120 0.000 0.000 0.301 182 V C 0.090 175.877 176.094 -0.511 0.000 1.034 182 V CA -0.843 61.413 62.300 -0.075 0.000 0.865 182 V CB 1.743 33.520 31.823 -0.076 0.000 0.995 182 V HN 0.970 nan 8.190 nan 0.000 0.424 183 G N 2.783 111.091 108.800 -0.821 0.000 2.332 183 G HA2 0.757 4.717 3.960 0.000 0.000 0.310 183 G HA3 0.757 4.717 3.960 0.000 0.000 0.310 183 G C -0.377 174.131 174.900 -0.653 0.000 1.123 183 G CA 0.159 44.390 45.100 -1.449 0.000 0.873 183 G HN 1.258 nan 8.290 nan 0.000 0.460 184 A N 2.421 124.889 122.820 -0.586 0.000 2.606 184 A HA 0.728 5.048 4.320 0.000 0.000 0.293 184 A C 0.726 178.047 177.584 -0.439 0.000 1.082 184 A CA -0.667 51.144 52.037 -0.377 0.000 0.685 184 A CB 1.454 20.302 19.000 -0.254 0.000 1.284 184 A HN 0.706 nan 8.150 nan 0.000 0.408 185 R N -0.182 120.102 120.500 -0.359 0.000 2.105 185 R HA 0.106 4.447 4.340 0.000 0.000 0.214 185 R C -0.413 175.816 176.300 -0.118 0.000 1.091 185 R CA 0.956 56.819 56.100 -0.396 0.000 1.007 185 R CB -0.011 30.157 30.300 -0.220 0.000 0.912 185 R HN 0.779 nan 8.270 nan 0.000 0.450 186 E N 0.293 120.444 120.200 -0.082 0.000 2.313 186 E HA 0.004 4.354 4.350 0.000 0.000 0.276 186 E C 0.778 177.373 176.600 -0.009 0.000 1.031 186 E CA 0.159 56.546 56.400 -0.022 0.000 0.857 186 E CB 1.719 31.400 29.700 -0.032 0.000 1.040 186 E HN 0.241 nan 8.360 nan 0.000 0.408 187 S N 2.356 118.066 115.700 0.016 0.000 2.419 187 S HA -0.218 4.252 4.470 0.000 0.000 0.233 187 S C 1.372 175.972 174.600 -0.001 0.000 1.016 187 S CA 1.266 59.477 58.200 0.017 0.000 0.974 187 S CB -0.213 62.999 63.200 0.021 0.000 0.786 187 S HN 0.687 nan 8.310 nan 0.000 0.492 188 D N 2.469 122.865 120.400 -0.008 0.000 2.117 188 D HA -0.113 4.527 4.640 0.000 0.000 0.198 188 D C 2.055 178.342 176.300 -0.021 0.000 0.982 188 D CA 0.907 54.899 54.000 -0.012 0.000 0.828 188 D CB -0.725 40.067 40.800 -0.013 0.000 0.967 188 D HN 0.490 nan 8.370 nan 0.000 0.464 189 L N -0.002 121.202 121.223 -0.032 0.000 2.093 189 L HA -0.061 4.279 4.340 0.000 0.000 0.208 189 L C 2.861 179.702 176.870 -0.049 0.000 1.085 189 L CA 0.553 55.366 54.840 -0.046 0.000 0.755 189 L CB -0.411 41.609 42.059 -0.066 0.000 0.904 189 L HN -0.002 nan 8.230 nan 0.000 0.435 190 L N -0.257 120.939 121.223 -0.046 0.000 2.131 190 L HA -0.182 4.158 4.340 0.000 0.000 0.210 190 L C 2.847 179.706 176.870 -0.018 0.000 1.092 190 L CA 1.032 55.849 54.840 -0.039 0.000 0.759 190 L CB -0.672 41.378 42.059 -0.016 0.000 0.903 190 L HN 0.252 nan 8.230 nan 0.000 0.435 191 A N 0.033 122.846 122.820 -0.012 0.000 1.897 191 A HA -0.203 4.117 4.320 0.000 0.000 0.215 191 A C 2.347 179.926 177.584 -0.007 0.000 1.181 191 A CA 1.388 53.422 52.037 -0.005 0.000 0.620 191 A CB -0.375 18.623 19.000 -0.003 0.000 0.821 191 A HN 0.251 nan 8.150 nan 0.000 0.443 192 R N 0.437 120.929 120.500 -0.013 0.000 2.092 192 R HA 0.011 4.351 4.340 0.000 0.000 0.231 192 R C 1.653 177.946 176.300 -0.011 0.000 1.119 192 R CA 1.653 57.746 56.100 -0.013 0.000 0.970 192 R CB -0.892 29.397 30.300 -0.018 0.000 0.864 192 R HN 0.554 nan 8.270 nan 0.000 0.440 193 I N 0.258 120.818 120.570 -0.017 0.000 2.179 193 I HA -0.249 3.922 4.170 0.000 0.000 0.242 193 I C 2.292 178.410 176.117 0.002 0.000 1.088 193 I CA 1.478 62.771 61.300 -0.013 0.000 1.357 193 I CB -0.435 37.547 38.000 -0.030 0.000 1.051 193 I HN 0.269 nan 8.210 nan 0.000 0.409 194 A N -0.033 122.789 122.820 0.004 0.000 1.902 194 A HA -0.169 4.151 4.320 0.000 0.000 0.217 194 A C 1.646 179.236 177.584 0.009 0.000 1.181 194 A CA 0.995 53.038 52.037 0.011 0.000 0.623 194 A CB -0.449 18.558 19.000 0.011 0.000 0.818 194 A HN 0.422 nan 8.150 nan 0.000 0.443 200 P HA 0.405 nan 4.420 nan 0.000 0.281 200 P C -0.968 176.434 177.300 0.170 0.000 1.249 200 P CA -0.261 62.875 63.100 0.059 0.000 0.810 200 P CB 0.259 31.968 31.700 0.015 0.000 1.008 201 F N -1.697 118.254 119.950 0.003 0.000 2.641 201 F HA 0.418 4.945 4.527 0.000 0.000 0.308 201 F C -0.682 175.135 175.800 0.028 0.000 1.105 201 F CA -1.229 56.784 58.000 0.021 0.000 0.964 201 F CB 0.957 39.962 39.000 0.009 0.000 1.294 201 F HN 0.307 nan 8.300 nan 0.000 0.442 202 H N 3.654 122.766 119.070 0.069 0.000 2.848 202 H HA 0.158 4.714 4.556 0.000 0.000 0.317 202 H C 1.023 176.368 175.328 0.029 0.000 1.046 202 H CA 0.478 56.516 56.048 -0.016 0.000 1.470 202 H CB 1.443 31.221 29.762 0.025 0.000 1.483 202 H HN 0.958 nan 8.280 nan 0.000 0.548 203 I N 4.459 124.758 120.570 -0.451 0.000 2.479 203 I HA -0.305 3.866 4.170 0.000 0.000 0.258 203 I C 2.396 178.541 176.117 0.047 0.000 1.165 203 I CA 1.830 62.998 61.300 -0.219 0.000 1.422 203 I CB -0.406 37.418 38.000 -0.295 0.000 1.087 203 I HN 0.661 nan 8.210 nan 0.000 0.441 204 S N -1.147 114.667 115.700 0.190 0.000 2.515 204 S HA -0.074 4.396 4.470 0.000 0.000 0.231 204 S C 1.721 176.433 174.600 0.186 0.000 0.987 204 S CA 0.713 59.057 58.200 0.239 0.000 0.936 204 S CB -0.343 63.058 63.200 0.335 0.000 0.766 204 S HN 0.356 nan 8.310 nan 0.000 0.528 205 K N 0.526 121.073 120.400 0.244 0.000 2.397 205 K HA 0.601 4.921 4.320 0.000 0.000 0.202 205 K C 1.998 178.649 176.600 0.085 0.000 1.022 205 K CA 0.363 56.745 56.287 0.157 0.000 1.141 205 K CB -0.328 32.278 32.500 0.175 0.000 0.857 205 K HN 0.593 nan 8.250 nan 0.000 0.514 206 A N 1.494 124.414 122.820 0.167 0.000 1.903 206 A HA -0.216 4.104 4.320 0.000 0.000 0.219 206 A C 2.458 180.002 177.584 -0.067 0.000 1.191 206 A CA 2.279 54.371 52.037 0.091 0.000 0.638 206 A CB -0.976 18.116 19.000 0.152 0.000 0.823 206 A HN 0.533 nan 8.150 nan 0.000 0.451 207 A N -1.541 121.256 122.820 -0.038 0.000 1.908 207 A HA -0.165 4.155 4.320 0.000 0.000 0.218 207 A C 2.259 179.792 177.584 -0.085 0.000 1.181 207 A CA 2.360 54.361 52.037 -0.059 0.000 0.627 207 A CB -0.789 18.185 19.000 -0.044 0.000 0.818 207 A HN 0.629 nan 8.150 nan 0.000 0.445 208 Q N -0.689 119.056 119.800 -0.092 0.000 2.096 208 Q HA -0.095 4.245 4.340 0.000 0.000 0.197 208 Q C 1.906 177.804 176.000 -0.171 0.000 0.964 208 Q CA 1.568 57.309 55.803 -0.103 0.000 0.838 208 Q CB -0.408 28.286 28.738 -0.074 0.000 0.906 208 Q HN 0.802 nan 8.270 nan 0.000 0.444 209 E N -0.121 119.904 120.200 -0.291 0.000 2.371 209 E HA 0.029 4.379 4.350 0.000 0.000 0.194 209 E C 1.274 177.635 176.600 -0.398 0.000 1.012 209 E CA 0.364 56.482 56.400 -0.470 0.000 0.860 209 E CB 0.164 29.218 29.700 -1.077 0.000 0.811 209 E HN 0.324 nan 8.360 nan 0.000 0.502 210 L N 0.361 121.413 121.223 -0.285 0.000 2.653 210 L HA 0.154 4.494 4.340 0.000 0.000 0.231 210 L C 1.955 178.745 176.870 -0.133 0.000 1.153 210 L CA 0.355 55.081 54.840 -0.190 0.000 0.933 210 L CB -0.284 41.695 42.059 -0.134 0.000 1.175 210 L HN -0.078 nan 8.230 nan 0.000 0.473 211 R N 0.535 120.957 120.500 -0.129 0.000 2.189 211 R HA -0.084 4.256 4.340 0.000 0.000 0.218 211 R C 0.549 176.800 176.300 -0.081 0.000 1.074 211 R CA 1.478 57.522 56.100 -0.093 0.000 0.991 211 R CB 0.234 30.485 30.300 -0.083 0.000 0.883 211 R HN 0.423 nan 8.270 nan 0.000 0.457 212 D N -1.108 119.240 120.400 -0.087 0.000 2.599 212 D HA 0.048 4.688 4.640 0.000 0.000 0.249 212 D C -0.487 175.777 176.300 -0.060 0.000 1.313 212 D CA -0.315 53.648 54.000 -0.062 0.000 0.815 212 D CB 0.110 40.880 40.800 -0.050 0.000 1.077 212 D HN -0.132 nan 8.370 nan 0.000 0.492 213 V N 1.427 121.292 119.914 -0.082 0.000 2.530 213 V HA 0.101 4.221 4.120 0.000 0.000 0.282 213 V C 0.877 176.937 176.094 -0.056 0.000 1.048 213 V CA -0.119 62.143 62.300 -0.063 0.000 0.997 213 V CB 1.715 33.493 31.823 -0.075 0.000 0.987 213 V HN 0.062 nan 8.190 nan 0.000 0.477 214 D N 2.764 123.182 120.400 0.030 0.000 2.262 214 D HA 0.085 4.725 4.640 0.000 0.000 0.212 214 D C 0.129 176.603 176.300 0.290 0.000 0.964 214 D CA 1.073 55.170 54.000 0.162 0.000 0.875 214 D CB 0.908 41.760 40.800 0.087 0.000 0.996 214 D HN 0.357 nan 8.370 nan 0.000 0.497 215 V N 0.804 120.821 119.914 0.173 0.000 2.668 215 V HA 0.247 4.367 4.120 0.000 0.000 0.304 215 V C -0.802 175.247 176.094 -0.074 0.000 1.071 215 V CA -1.014 61.345 62.300 0.098 0.000 0.894 215 V CB 2.665 34.556 31.823 0.115 0.000 1.008 215 V HN 0.139 nan 8.190 nan 0.000 0.425 216 C N 7.188 126.417 119.300 -0.118 0.000 2.340 216 C HA 0.799 5.259 4.460 0.000 0.000 0.323 216 C C -0.577 174.296 174.990 -0.194 0.000 1.260 216 C CA -0.353 58.582 59.018 -0.139 0.000 1.464 216 C CB -0.357 27.328 27.740 -0.091 0.000 2.156 216 C HN 0.736 nan 8.230 nan 0.000 0.476 217 I N 5.921 126.374 120.570 -0.195 0.000 2.330 217 I HA 0.364 4.534 4.170 0.000 0.000 0.289 217 I C 0.086 176.143 176.117 -0.100 0.000 1.001 217 I CA 0.175 61.374 61.300 -0.169 0.000 1.193 217 I CB 0.969 38.860 38.000 -0.182 0.000 1.345 217 I HN 0.655 nan 8.210 nan 0.000 0.461 218 N N 3.138 121.789 118.700 -0.082 0.000 2.438 218 N HA 0.408 5.148 4.740 0.000 0.000 0.282 218 N C 0.657 176.147 175.510 -0.033 0.000 1.037 218 N CA -0.173 52.844 53.050 -0.056 0.000 0.942 218 N CB 1.083 39.534 38.487 -0.059 0.000 1.136 218 N HN 0.697 nan 8.380 nan 0.000 0.481 219 T N 0.073 114.608 114.554 -0.033 0.000 3.043 219 T HA 0.327 4.677 4.350 0.000 0.000 0.272 219 T C 0.618 175.304 174.700 -0.023 0.000 0.990 219 T CA -0.185 61.904 62.100 -0.019 0.000 0.897 219 T CB -0.394 68.463 68.868 -0.017 0.000 1.111 219 T HN 0.349 nan 8.240 nan 0.000 0.529 220 I N 3.926 124.475 120.570 -0.035 0.000 2.416 220 I HA 0.291 4.462 4.170 0.000 0.000 0.288 220 I C -2.102 174.001 176.117 -0.022 0.000 1.051 220 I CA -2.542 58.736 61.300 -0.037 0.000 1.375 220 I CB 1.263 39.230 38.000 -0.055 0.000 1.407 220 I HN -0.047 nan 8.210 nan 0.000 0.516 221 P HA 0.328 nan 4.420 nan 0.000 0.214 221 P C -0.800 176.496 177.300 -0.006 0.000 1.826 221 P CA 0.022 63.120 63.100 -0.003 0.000 0.977 221 P CB 0.243 31.944 31.700 0.001 0.000 1.930 222 A N 1.532 124.345 122.820 -0.012 0.000 2.599 222 A HA 0.384 4.704 4.320 0.000 0.000 0.294 222 A C -1.292 176.277 177.584 -0.025 0.000 1.055 222 A CA -0.784 51.244 52.037 -0.015 0.000 0.683 222 A CB 0.654 19.641 19.000 -0.021 0.000 1.278 222 A HN 0.196 nan 8.150 nan 0.000 0.412 223 L N 2.730 123.939 121.223 -0.025 0.000 2.678 223 L HA 0.340 4.680 4.340 0.000 0.000 0.276 223 L C 0.963 177.803 176.870 -0.049 0.000 1.142 223 L CA 1.271 56.086 54.840 -0.041 0.000 0.961 223 L CB 0.267 42.306 42.059 -0.034 0.000 1.291 223 L HN 1.182 nan 8.230 nan 0.000 0.476 224 V N 2.576 122.453 119.914 -0.062 0.000 3.473 224 V HA 0.260 4.380 4.120 0.000 0.000 0.253 224 V C 0.611 176.667 176.094 -0.062 0.000 1.340 224 V CA 0.234 62.502 62.300 -0.054 0.000 1.103 224 V CB 0.331 32.125 31.823 -0.048 0.000 0.881 224 V HN 0.276 nan 8.190 nan 0.000 0.451 225 V N 4.439 124.296 119.914 -0.094 0.000 2.096 225 V HA 0.308 4.428 4.120 0.000 0.000 0.259 225 V C 1.081 177.101 176.094 -0.123 0.000 1.420 225 V CA 0.666 62.901 62.300 -0.108 0.000 1.336 225 V CB -0.989 30.749 31.823 -0.142 0.000 1.394 225 V HN 0.764 nan 8.190 nan 0.000 0.494 226 T N 0.413 114.905 114.554 -0.104 0.000 2.729 226 T HA 0.482 4.832 4.350 0.000 0.000 0.298 226 T C 1.588 176.186 174.700 -0.170 0.000 1.013 226 T CA 0.153 62.178 62.100 -0.124 0.000 0.957 226 T CB 1.399 70.199 68.868 -0.113 0.000 1.130 226 T HN 0.397 nan 8.240 nan 0.000 0.526 227 A N 0.393 123.041 122.820 -0.287 0.000 1.930 227 A HA -0.053 4.267 4.320 0.000 0.000 0.217 227 A C 2.294 179.558 177.584 -0.534 0.000 1.175 227 A CA 1.835 53.462 52.037 -0.684 0.000 0.627 227 A CB -1.466 16.945 19.000 -0.981 0.000 0.815 227 A HN 0.917 nan 8.150 nan 0.000 0.443 228 N N -0.279 118.239 118.700 -0.305 0.000 2.142 228 N HA -0.121 4.619 4.740 0.000 0.000 0.186 228 N C 1.437 176.874 175.510 -0.122 0.000 1.023 228 N CA 1.690 54.626 53.050 -0.190 0.000 0.852 228 N CB -0.172 38.239 38.487 -0.128 0.000 0.998 228 N HN 0.163 nan 8.380 nan 0.000 0.424 229 V N 0.644 120.494 119.914 -0.106 0.000 2.323 229 V HA -0.147 3.973 4.120 0.000 0.000 0.244 229 V C 2.251 178.321 176.094 -0.040 0.000 1.041 229 V CA 1.238 63.498 62.300 -0.066 0.000 1.025 229 V CB -0.581 31.207 31.823 -0.059 0.000 0.656 229 V HN 0.333 nan 8.190 nan 0.000 0.451 230 L N 0.373 121.583 121.223 -0.021 0.000 2.079 230 L HA -0.181 4.159 4.340 0.000 0.000 0.210 230 L C 2.651 179.604 176.870 0.139 0.000 1.081 230 L CA 1.567 56.455 54.840 0.079 0.000 0.752 230 L CB -0.748 41.440 42.059 0.215 0.000 0.896 230 L HN 0.374 nan 8.230 nan 0.000 0.433 231 A N -1.125 121.775 122.820 0.132 0.000 2.070 231 A HA -0.079 4.242 4.320 0.000 0.000 0.220 231 A C 1.245 178.863 177.584 0.057 0.000 1.159 231 A CA 1.074 53.204 52.037 0.155 0.000 0.656 231 A CB -0.200 18.857 19.000 0.094 0.000 0.800 231 A HN 0.272 nan 8.150 nan 0.000 0.453 235 S N -0.489 115.169 115.700 -0.068 0.000 2.419 235 S HA -0.214 4.256 4.470 0.000 0.000 0.233 235 S C 1.281 175.898 174.600 0.028 0.000 1.016 235 S CA 1.538 59.735 58.200 -0.005 0.000 0.974 235 S CB -0.740 62.486 63.200 0.043 0.000 0.786 235 S HN 0.757 nan 8.310 nan 0.000 0.492 236 H N 0.306 119.417 119.070 0.067 0.000 2.539 236 H HA 0.215 4.771 4.556 0.000 0.000 0.267 236 H C -0.235 175.203 175.328 0.183 0.000 0.982 236 H CA 0.421 56.539 56.048 0.118 0.000 1.146 236 H CB -0.977 28.858 29.762 0.122 0.000 1.382 236 H HN 0.234 nan 8.280 nan 0.000 0.577 237 T N 2.462 116.897 114.554 -0.198 0.000 2.940 237 T HA 0.073 4.423 4.350 0.000 0.000 0.309 237 T C -0.549 174.285 174.700 0.223 0.000 1.056 237 T CA -0.052 62.041 62.100 -0.012 0.000 1.137 237 T CB 0.566 69.376 68.868 -0.098 0.000 0.976 237 T HN 0.234 nan 8.240 nan 0.000 0.547 238 F N 3.710 123.717 119.950 0.095 0.000 2.426 238 F HA 0.547 5.074 4.527 0.000 0.000 0.348 238 F C -0.913 174.908 175.800 0.035 0.000 1.124 238 F CA -1.849 56.195 58.000 0.074 0.000 1.008 238 F CB 0.781 39.845 39.000 0.106 0.000 1.139 238 F HN 0.256 nan 8.300 nan 0.000 0.452 239 V N 7.929 127.774 119.914 -0.114 0.000 2.370 239 V HA 0.405 4.525 4.120 0.000 0.000 0.283 239 V C 0.089 175.915 176.094 -0.447 0.000 1.023 239 V CA -0.638 61.507 62.300 -0.258 0.000 0.857 239 V CB 1.374 33.139 31.823 -0.095 0.000 0.985 239 V HN 0.568 nan 8.190 nan 0.000 0.443 240 I N 3.919 124.200 120.570 -0.482 0.000 2.355 240 I HA 0.401 4.571 4.170 0.000 0.000 0.288 240 I C -0.631 175.405 176.117 -0.134 0.000 0.999 240 I CA -0.290 60.798 61.300 -0.355 0.000 1.163 240 I CB 1.643 39.423 38.000 -0.366 0.000 1.316 240 I HN 0.490 nan 8.210 nan 0.000 0.454 241 D N 7.111 127.503 120.400 -0.013 0.000 2.392 241 D HA 0.327 4.967 4.640 0.000 0.000 0.228 241 D C 0.425 176.758 176.300 0.054 0.000 1.074 241 D CA -0.235 53.794 54.000 0.048 0.000 0.838 241 D CB 1.559 42.469 40.800 0.184 0.000 1.067 241 D HN 0.455 nan 8.370 nan 0.000 0.511 242 L N 1.927 123.166 121.223 0.027 0.000 2.585 242 L HA 0.319 4.660 4.340 0.000 0.000 0.226 242 L C 1.198 178.087 176.870 0.032 0.000 1.113 242 L CA -0.226 54.632 54.840 0.030 0.000 0.876 242 L CB 0.035 42.108 42.059 0.024 0.000 1.072 242 L HN 0.308 nan 8.230 nan 0.000 0.468 243 A N 0.210 123.052 122.820 0.035 0.000 2.445 243 A HA 0.305 4.625 4.320 0.000 0.000 0.242 243 A C 0.650 178.260 177.584 0.044 0.000 1.075 243 A CA -0.060 51.997 52.037 0.033 0.000 0.777 243 A CB 0.255 19.271 19.000 0.027 0.000 1.013 243 A HN 0.177 nan 8.150 nan 0.000 0.493 244 S N 1.061 116.781 115.700 0.034 0.000 2.568 244 S HA 0.430 4.900 4.470 0.000 0.000 0.282 244 S C 1.022 175.647 174.600 0.041 0.000 1.338 244 S CA 0.197 58.417 58.200 0.033 0.000 1.045 244 S CB 0.234 63.450 63.200 0.027 0.000 0.873 244 S HN 1.148 nan 8.310 nan 0.000 0.516 245 K N 3.277 123.696 120.400 0.033 0.000 2.548 245 K HA -0.015 4.305 4.320 0.000 0.000 0.277 245 K C -1.388 175.237 176.600 0.041 0.000 1.001 245 K CA 0.019 56.325 56.287 0.031 0.000 1.102 245 K CB -1.248 31.258 32.500 0.011 0.000 0.848 245 K HN 0.657 nan 8.250 nan 0.000 0.487 246 P HA 0.180 nan 4.420 nan 0.000 0.255 246 P C 0.829 178.237 177.300 0.180 0.000 1.248 246 P CA 1.027 64.182 63.100 0.091 0.000 0.807 246 P CB -0.069 31.686 31.700 0.093 0.000 1.150 247 G N 0.037 108.919 108.800 0.137 0.000 2.508 247 G HA2 -0.006 3.954 3.960 0.000 0.000 0.220 247 G HA3 -0.006 3.954 3.960 0.000 0.000 0.220 247 G C 0.285 175.236 174.900 0.085 0.000 1.287 247 G CA -0.396 44.797 45.100 0.155 0.000 0.916 247 G HN 0.394 nan 8.290 nan 0.000 0.574 248 G N -0.882 107.935 108.800 0.028 0.000 4.299 248 G HA2 0.582 4.542 3.960 0.000 0.000 0.290 248 G HA3 0.582 4.542 3.960 0.000 0.000 0.290 248 G C 0.047 174.855 174.900 -0.153 0.000 1.019 248 G CA 1.320 46.391 45.100 -0.047 0.000 0.790 248 G HN 1.070 nan 8.290 nan 0.000 0.452 249 T N 0.160 114.524 114.554 -0.318 0.000 2.887 249 T HA 0.333 4.683 4.350 0.000 0.000 0.288 249 T C -1.272 173.083 174.700 -0.575 0.000 1.021 249 T CA -0.483 61.261 62.100 -0.595 0.000 1.000 249 T CB 2.432 70.646 68.868 -1.091 0.000 1.034 249 T HN -0.025 nan 8.240 nan 0.000 0.467 250 D N 1.736 121.932 120.400 -0.340 0.000 2.483 250 D HA 0.183 4.823 4.640 0.000 0.000 0.220 250 D C 0.338 176.585 176.300 -0.088 0.000 1.173 250 D CA -0.548 53.374 54.000 -0.130 0.000 0.964 250 D CB -0.204 40.573 40.800 -0.038 0.000 1.046 250 D HN 0.361 nan 8.370 nan 0.000 0.517 251 F N 1.981 121.964 119.950 0.056 0.000 2.186 251 F HA -0.100 4.427 4.527 0.000 0.000 0.299 251 F C 2.812 178.642 175.800 0.050 0.000 1.090 251 F CA 1.340 59.368 58.000 0.046 0.000 1.307 251 F CB -0.534 38.482 39.000 0.027 0.000 1.019 251 F HN 0.351 nan 8.300 nan 0.000 0.489 252 R N -0.166 120.472 120.500 0.229 0.000 2.070 252 R HA -0.223 4.117 4.340 0.000 0.000 0.233 252 R C 2.109 178.482 176.300 0.122 0.000 1.137 252 R CA 2.015 58.205 56.100 0.150 0.000 0.945 252 R CB -2.289 28.088 30.300 0.128 0.000 0.845 252 R HN 0.486 nan 8.270 nan 0.000 0.430 253 Y N 1.006 121.326 120.300 0.033 0.000 2.224 253 Y HA -0.040 4.510 4.550 0.000 0.000 0.289 253 Y C 2.844 178.752 175.900 0.013 0.000 1.146 253 Y CA 1.341 59.447 58.100 0.011 0.000 1.182 253 Y CB -0.498 37.955 38.460 -0.012 0.000 0.983 253 Y HN 0.422 nan 8.280 nan 0.000 0.524 254 A N 0.395 123.268 122.820 0.087 0.000 1.908 254 A HA -0.242 4.078 4.320 0.000 0.000 0.218 254 A C 2.177 179.740 177.584 -0.035 0.000 1.181 254 A CA 2.625 54.679 52.037 0.029 0.000 0.627 254 A CB -1.514 17.530 19.000 0.073 0.000 0.818 254 A HN 0.583 nan 8.150 nan 0.000 0.445 255 E N -0.670 119.533 120.200 0.005 0.000 2.017 255 E HA -0.215 4.135 4.350 0.000 0.000 0.193 255 E C 2.316 178.873 176.600 -0.070 0.000 0.997 255 E CA 2.965 59.364 56.400 -0.002 0.000 0.804 255 E CB -1.385 28.333 29.700 0.030 0.000 0.757 255 E HN 0.900 nan 8.360 nan 0.000 0.448 256 K N 0.678 121.002 120.400 -0.128 0.000 2.103 256 K HA -0.072 4.248 4.320 0.000 0.000 0.207 256 K C 2.229 178.691 176.600 -0.231 0.000 1.048 256 K CA 1.697 57.880 56.287 -0.174 0.000 0.930 256 K CB -0.529 31.840 32.500 -0.218 0.000 0.716 256 K HN 0.358 nan 8.250 nan 0.000 0.444 257 R N -1.156 119.137 120.500 -0.345 0.000 2.275 257 R HA 0.014 4.354 4.340 0.000 0.000 0.199 257 R C 1.033 177.255 176.300 -0.130 0.000 0.989 257 R CA 0.940 56.859 56.100 -0.302 0.000 1.016 257 R CB -0.099 29.966 30.300 -0.391 0.000 0.918 257 R HN 0.678 nan 8.270 nan 0.000 0.473 258 G N 1.109 109.854 108.800 -0.092 0.000 2.137 258 G HA2 -0.228 3.732 3.960 0.000 0.000 0.237 258 G HA3 -0.228 3.732 3.960 0.000 0.000 0.237 258 G C 0.074 174.976 174.900 0.003 0.000 1.002 258 G CA -0.009 45.073 45.100 -0.031 0.000 0.702 258 G HN 0.259 nan 8.290 nan 0.000 0.515 259 I N 0.623 121.195 120.570 0.003 0.000 2.342 259 I HA 0.230 4.400 4.170 0.000 0.000 0.291 259 I C 0.891 177.061 176.117 0.089 0.000 1.010 259 I CA -0.554 60.773 61.300 0.045 0.000 1.308 259 I CB 1.354 39.375 38.000 0.035 0.000 1.400 259 I HN 0.041 nan 8.210 nan 0.000 0.488 260 K N 6.048 126.528 120.400 0.133 0.000 2.363 260 K HA 0.463 4.783 4.320 0.000 0.000 0.289 260 K C -0.660 176.106 176.600 0.278 0.000 1.063 260 K CA -0.146 56.252 56.287 0.185 0.000 0.967 260 K CB 0.474 33.068 32.500 0.155 0.000 0.987 260 K HN 0.750 nan 8.250 nan 0.000 0.473 261 A N 5.733 128.697 122.820 0.240 0.000 2.359 261 A HA 0.586 4.906 4.320 0.000 0.000 0.303 261 A C -1.276 176.506 177.584 0.330 0.000 1.066 261 A CA -0.850 51.341 52.037 0.257 0.000 0.730 261 A CB 0.812 19.941 19.000 0.215 0.000 1.211 261 A HN 0.689 nan 8.150 nan 0.000 0.439 262 L N 2.261 123.643 121.223 0.265 0.000 2.386 262 L HA 0.503 4.843 4.340 0.000 0.000 0.271 262 L C -0.997 175.963 176.870 0.150 0.000 0.993 262 L CA -0.936 53.998 54.840 0.157 0.000 0.819 262 L CB 2.054 44.173 42.059 0.101 0.000 1.294 262 L HN 0.661 nan 8.230 nan 0.000 0.414 263 L N 4.240 125.444 121.223 -0.032 0.000 2.268 263 L HA 0.384 4.724 4.340 0.000 0.000 0.289 263 L C -0.545 176.313 176.870 -0.021 0.000 1.064 263 L CA 0.034 54.865 54.840 -0.016 0.000 0.824 263 L CB 1.123 43.047 42.059 -0.226 0.000 1.202 263 L HN 0.314 nan 8.230 nan 0.000 0.433 264 V N 7.803 127.728 119.914 0.019 0.000 2.250 264 V HA 0.430 4.550 4.120 0.000 0.000 0.268 264 V C -1.924 174.183 176.094 0.023 0.000 1.043 264 V CA -0.968 61.343 62.300 0.018 0.000 0.814 264 V CB 0.430 32.271 31.823 0.031 0.000 1.072 264 V HN 0.693 nan 8.190 nan 0.000 0.451 265 P HA 0.474 nan 4.420 nan 0.000 0.284 265 P C 0.772 178.083 177.300 0.020 0.000 1.287 265 P CA 0.161 63.272 63.100 0.018 0.000 0.824 265 P CB 1.690 33.396 31.700 0.010 0.000 1.180 266 G N -0.443 108.372 108.800 0.025 0.000 2.162 266 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 266 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 266 G C 0.943 175.862 174.900 0.031 0.000 0.976 266 G CA 0.452 45.567 45.100 0.025 0.000 0.655 266 G HN 0.460 nan 8.290 nan 0.000 0.533 267 L N 0.213 121.458 121.223 0.037 0.000 2.021 267 L HA -0.139 4.202 4.340 0.000 0.000 0.215 267 L C 0.575 177.471 176.870 0.043 0.000 1.074 267 L CA 2.579 57.445 54.840 0.044 0.000 0.760 267 L CB -1.191 40.899 42.059 0.051 0.000 0.889 267 L HN 0.251 nan 8.230 nan 0.000 0.433 268 P HA -0.150 nan 4.420 nan 0.000 0.216 268 P C 1.465 178.793 177.300 0.047 0.000 1.150 268 P CA 1.755 64.882 63.100 0.046 0.000 0.837 268 P CB -0.191 31.538 31.700 0.050 0.000 0.786 269 G N -1.214 107.613 108.800 0.046 0.000 2.471 269 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 269 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 269 G C 1.392 176.317 174.900 0.041 0.000 1.125 269 G CA 0.382 45.512 45.100 0.049 0.000 0.775 269 G HN 0.252 nan 8.290 nan 0.000 0.548 270 I N 0.224 120.814 120.570 0.034 0.000 2.556 270 I HA -0.008 4.162 4.170 0.000 0.000 0.251 270 I C 2.594 178.731 176.117 0.034 0.000 1.105 270 I CA 0.715 62.032 61.300 0.029 0.000 1.436 270 I CB 0.229 38.246 38.000 0.028 0.000 1.139 270 I HN 0.112 nan 8.210 nan 0.000 0.438 271 V N -2.209 117.728 119.914 0.037 0.000 3.471 271 V HA 0.434 4.554 4.120 0.000 0.000 0.258 271 V C 1.009 177.123 176.094 0.034 0.000 1.192 271 V CA 0.618 62.939 62.300 0.035 0.000 1.116 271 V CB 0.118 31.962 31.823 0.035 0.000 0.792 271 V HN 0.241 nan 8.190 nan 0.000 0.459 272 A N 0.728 123.572 122.820 0.039 0.000 3.339 272 A HA 0.584 4.904 4.320 0.000 0.000 0.219 272 A C -1.289 176.321 177.584 0.043 0.000 0.974 272 A CA -0.225 51.835 52.037 0.038 0.000 1.050 272 A CB 0.075 19.096 19.000 0.034 0.000 1.271 272 A HN 0.340 nan 8.150 nan 0.000 0.565 273 P HA -0.220 nan 4.420 nan 0.000 0.218 273 P C 1.358 178.693 177.300 0.058 0.000 1.148 273 P CA 1.276 64.415 63.100 0.065 0.000 0.822 273 P CB 0.315 32.067 31.700 0.086 0.000 0.784 274 K N -0.384 120.045 120.400 0.050 0.000 2.025 274 K HA -0.068 4.252 4.320 0.000 0.000 0.207 274 K C 2.062 178.676 176.600 0.023 0.000 1.049 274 K CA 1.836 58.146 56.287 0.039 0.000 0.933 274 K CB -0.513 32.009 32.500 0.036 0.000 0.714 274 K HN -0.020 nan 8.250 nan 0.000 0.438 275 T N 0.740 115.306 114.554 0.020 0.000 2.708 275 T HA -0.107 4.243 4.350 0.000 0.000 0.266 275 T C 1.881 176.585 174.700 0.006 0.000 1.037 275 T CA 1.311 63.416 62.100 0.007 0.000 1.146 275 T CB -0.326 68.550 68.868 0.013 0.000 0.865 275 T HN 0.396 nan 8.240 nan 0.000 0.435 276 A N 1.419 124.253 122.820 0.025 0.000 1.902 276 A HA 0.136 4.456 4.320 0.000 0.000 0.217 276 A C 2.635 180.233 177.584 0.024 0.000 1.181 276 A CA 1.823 53.879 52.037 0.032 0.000 0.623 276 A CB -1.347 17.680 19.000 0.045 0.000 0.818 276 A HN 0.510 nan 8.150 nan 0.000 0.443 277 G N -0.755 108.060 108.800 0.026 0.000 2.408 277 G HA2 -0.192 3.769 3.960 0.000 0.000 0.217 277 G HA3 -0.192 3.769 3.960 0.000 0.000 0.217 277 G C 1.757 176.653 174.900 -0.007 0.000 1.150 277 G CA 0.787 45.898 45.100 0.018 0.000 0.776 277 G HN 0.545 nan 8.290 nan 0.000 0.542 278 R N -0.192 120.301 120.500 -0.012 0.000 2.096 278 R HA 0.052 4.392 4.340 0.000 0.000 0.235 278 R C 2.547 178.815 176.300 -0.053 0.000 1.127 278 R CA 0.936 57.018 56.100 -0.030 0.000 0.968 278 R CB -0.369 29.913 30.300 -0.028 0.000 0.861 278 R HN 0.383 nan 8.270 nan 0.000 0.440 279 I N 0.895 121.431 120.570 -0.057 0.000 2.163 279 I HA -0.326 3.844 4.170 0.000 0.000 0.243 279 I C 2.224 178.314 176.117 -0.046 0.000 1.085 279 I CA 1.467 62.721 61.300 -0.077 0.000 1.347 279 I CB -0.287 37.690 38.000 -0.038 0.000 1.044 279 I HN 0.157 nan 8.210 nan 0.000 0.408 280 L N 0.348 121.557 121.223 -0.024 0.000 2.046 280 L HA -0.187 4.153 4.340 0.000 0.000 0.208 280 L C 2.862 179.693 176.870 -0.065 0.000 1.077 280 L CA 1.265 56.090 54.840 -0.025 0.000 0.747 280 L CB -0.792 41.263 42.059 -0.006 0.000 0.896 280 L HN 0.246 nan 8.230 nan 0.000 0.432 281 A N 0.062 122.842 122.820 -0.067 0.000 1.877 281 A HA -0.233 4.087 4.320 0.000 0.000 0.216 281 A C 1.921 179.434 177.584 -0.118 0.000 1.186 281 A CA 2.034 54.016 52.037 -0.091 0.000 0.620 281 A CB -0.531 18.431 19.000 -0.064 0.000 0.822 281 A HN 0.348 nan 8.150 nan 0.000 0.443 282 D N -0.706 119.635 120.400 -0.098 0.000 2.144 282 D HA -0.108 4.532 4.640 0.000 0.000 0.199 282 D C 1.947 178.175 176.300 -0.121 0.000 0.984 282 D CA 1.395 55.329 54.000 -0.110 0.000 0.834 282 D CB -0.503 40.244 40.800 -0.089 0.000 0.955 282 D HN 0.220 nan 8.370 nan 0.000 0.465 283 V N 0.299 120.157 119.914 -0.094 0.000 2.453 283 V HA -0.109 4.012 4.120 0.000 0.000 0.247 283 V C 2.226 178.244 176.094 -0.126 0.000 1.048 283 V CA 0.953 63.208 62.300 -0.076 0.000 1.049 283 V CB -0.178 31.631 31.823 -0.023 0.000 0.672 283 V HN 0.121 nan 8.190 nan 0.000 0.457 284 L N -0.600 120.516 121.223 -0.178 0.000 2.056 284 L HA -0.099 4.241 4.340 0.000 0.000 0.207 284 L C 2.471 179.178 176.870 -0.272 0.000 1.078 284 L CA 1.377 56.047 54.840 -0.283 0.000 0.749 284 L CB -0.500 41.376 42.059 -0.304 0.000 0.901 284 L HN 0.226 nan 8.230 nan 0.000 0.433 285 V N -0.020 119.729 119.914 -0.274 0.000 2.407 285 V HA -0.301 3.820 4.120 0.000 0.000 0.248 285 V C 2.512 178.436 176.094 -0.284 0.000 1.055 285 V CA 1.801 63.883 62.300 -0.363 0.000 1.049 285 V CB -0.554 30.877 31.823 -0.653 0.000 0.662 285 V HN 0.444 nan 8.190 nan 0.000 0.455 286 K N 0.149 120.421 120.400 -0.212 0.000 1.984 286 K HA -0.109 4.211 4.320 0.000 0.000 0.209 286 K C 2.199 178.749 176.600 -0.083 0.000 1.046 286 K CA 1.461 57.669 56.287 -0.132 0.000 0.934 286 K CB -0.219 32.227 32.500 -0.090 0.000 0.717 286 K HN 0.358 nan 8.250 nan 0.000 0.438 287 L N 1.122 122.302 121.223 -0.072 0.000 2.042 287 L HA -0.202 4.138 4.340 0.000 0.000 0.210 287 L C 2.448 179.328 176.870 0.016 0.000 1.076 287 L CA 1.090 55.931 54.840 0.001 0.000 0.749 287 L CB -0.372 41.716 42.059 0.049 0.000 0.893 287 L HN 0.268 nan 8.230 nan 0.000 0.432 288 L N -0.600 120.581 121.223 -0.070 0.000 2.201 288 L HA -0.121 4.219 4.340 0.000 0.000 0.212 288 L C 2.627 179.493 176.870 -0.007 0.000 1.105 288 L CA 0.829 55.650 54.840 -0.031 0.000 0.775 288 L CB -0.513 41.481 42.059 -0.107 0.000 0.913 288 L HN 0.218 nan 8.230 nan 0.000 0.440 289 A N -0.881 121.915 122.820 -0.040 0.000 2.123 289 A HA 0.001 4.321 4.320 0.000 0.000 0.214 289 A C 1.098 178.679 177.584 -0.005 0.000 1.152 289 A CA 0.125 52.146 52.037 -0.027 0.000 0.728 289 A CB -0.157 18.809 19.000 -0.056 0.000 0.814 289 A HN 0.329 nan 8.150 nan 0.000 0.464 290 E N 0.000 120.203 120.200 0.005 0.000 2.725 290 E HA 0.000 4.350 4.350 0.000 0.000 0.291 290 E CA 0.000 56.408 56.400 0.014 0.000 0.976 290 E CB 0.000 29.715 29.700 0.026 0.000 0.812 290 E HN 0.000 nan 8.360 nan 0.000 0.440