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 2ph9_1_D DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSPXYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERR 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.296 176.300 -0.006 0.000 2.045 -5 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 -5 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 -4 D N 0.028 120.427 120.400 -0.001 0.000 2.194 -4 D HA -0.028 4.612 4.640 0.001 0.000 0.204 -4 D C 0.952 177.266 176.300 0.024 0.000 0.964 -4 D CA 0.980 54.986 54.000 0.010 0.000 0.846 -4 D CB -0.057 40.749 40.800 0.011 0.000 0.962 -4 D HN 0.155 nan 8.370 nan 0.000 0.490 -3 D N 0.872 121.280 120.400 0.013 0.000 2.117 -3 D HA -0.110 4.531 4.640 0.001 0.000 0.198 -3 D C 1.224 177.540 176.300 0.027 0.000 0.982 -3 D CA 0.870 54.891 54.000 0.035 0.000 0.828 -3 D CB -0.256 40.526 40.800 -0.030 0.000 0.967 -3 D HN 0.208 nan 8.370 nan 0.000 0.464 -2 D N -0.164 120.207 120.400 -0.049 0.000 2.310 -2 D HA -0.063 4.578 4.640 0.001 0.000 0.212 -2 D C 1.714 178.034 176.300 0.034 0.000 0.965 -2 D CA 0.733 54.703 54.000 -0.049 0.000 0.879 -2 D CB 0.171 40.937 40.800 -0.057 0.000 0.921 -2 D HN 0.168 nan 8.370 nan 0.000 0.510 -1 K N -0.159 120.267 120.400 0.043 0.000 2.166 -1 K HA 0.127 4.448 4.320 0.001 0.000 0.201 -1 K C 1.935 178.575 176.600 0.066 0.000 1.052 -1 K CA 0.092 56.407 56.287 0.047 0.000 0.969 -1 K CB 0.067 32.585 32.500 0.029 0.000 0.761 -1 K HN 0.093 nan 8.250 nan 0.000 0.459 0 L N 0.648 121.926 121.223 0.092 0.000 2.083 0 L HA -0.218 4.123 4.340 0.001 0.000 0.209 0 L C 2.089 179.007 176.870 0.080 0.000 1.083 0 L CA 1.461 56.351 54.840 0.083 0.000 0.752 0 L CB -0.155 41.962 42.059 0.097 0.000 0.899 0 L HN 0.278 nan 8.230 nan 0.000 0.433 1 H N -1.008 118.056 119.070 -0.010 0.000 2.299 1 H HA -0.141 4.416 4.556 0.001 0.000 0.302 1 H C 2.551 177.872 175.328 -0.011 0.000 1.078 1 H CA 1.713 57.754 56.048 -0.011 0.000 1.323 1 H CB -0.328 29.429 29.762 -0.008 0.000 1.381 1 H HN 0.421 nan 8.280 nan 0.000 0.498 2 S N 0.214 115.989 115.700 0.125 0.000 2.399 2 S HA -0.222 4.249 4.470 0.001 0.000 0.231 2 S C 1.975 176.583 174.600 0.014 0.000 1.022 2 S CA 1.269 59.505 58.200 0.060 0.000 0.983 2 S CB -0.191 63.040 63.200 0.053 0.000 0.803 2 S HN 0.463 nan 8.310 nan 0.000 0.480 3 Q N 1.050 120.855 119.800 0.008 0.000 2.046 3 Q HA 0.057 4.398 4.340 0.001 0.000 0.200 3 Q C 2.652 178.620 176.000 -0.053 0.000 0.975 3 Q CA 1.364 57.153 55.803 -0.023 0.000 0.836 3 Q CB -0.519 28.210 28.738 -0.014 0.000 0.896 3 Q HN 0.759 nan 8.270 nan 0.000 0.428 4 A N 1.371 124.153 122.820 -0.063 0.000 1.902 4 A HA -0.225 4.096 4.320 0.001 0.000 0.217 4 A C 1.744 179.278 177.584 -0.083 0.000 1.181 4 A CA 1.604 53.586 52.037 -0.093 0.000 0.623 4 A CB -0.525 18.385 19.000 -0.150 0.000 0.818 4 A HN 0.312 nan 8.150 nan 0.000 0.443 5 N N -0.233 118.433 118.700 -0.056 0.000 2.120 5 N HA -0.132 4.608 4.740 0.001 0.000 0.188 5 N C 1.587 177.039 175.510 -0.095 0.000 1.024 5 N CA 1.461 54.496 53.050 -0.025 0.000 0.852 5 N CB -0.571 37.930 38.487 0.024 0.000 1.003 5 N HN 0.401 nan 8.380 nan 0.000 0.424 6 L N 1.015 122.157 121.223 -0.135 0.000 2.046 6 L HA 0.024 4.364 4.340 0.001 0.000 0.208 6 L C 2.127 178.808 176.870 -0.315 0.000 1.077 6 L CA 1.430 56.118 54.840 -0.254 0.000 0.747 6 L CB -0.547 41.404 42.059 -0.178 0.000 0.896 6 L HN 0.126 nan 8.230 nan 0.000 0.432 7 M N -1.260 118.219 119.600 -0.201 0.000 2.175 7 M HA -0.191 4.290 4.480 0.001 0.000 0.264 7 M C 2.426 178.609 176.300 -0.196 0.000 1.063 7 M CA 1.613 56.804 55.300 -0.182 0.000 1.119 7 M CB -0.335 32.199 32.600 -0.110 0.000 1.377 7 M HN 0.227 nan 8.290 nan 0.000 0.415 8 R N 0.728 121.135 120.500 -0.156 0.000 2.073 8 R HA -0.194 4.146 4.340 0.001 0.000 0.234 8 R C 2.140 178.323 176.300 -0.196 0.000 1.134 8 R CA 1.478 57.511 56.100 -0.112 0.000 0.952 8 R CB -0.383 29.901 30.300 -0.025 0.000 0.850 8 R HN 0.265 nan 8.270 nan 0.000 0.433 9 L N 1.480 122.487 121.223 -0.360 0.000 1.989 9 L HA -0.166 4.174 4.340 0.001 0.000 0.211 9 L C 1.879 178.260 176.870 -0.815 0.000 1.071 9 L CA 1.955 56.322 54.840 -0.788 0.000 0.749 9 L CB -0.429 40.937 42.059 -1.156 0.000 0.890 9 L HN 0.087 nan 8.230 nan 0.000 0.431 10 K N -0.833 119.072 120.400 -0.824 0.000 2.063 10 K HA -0.193 4.128 4.320 0.001 0.000 0.208 10 K C 2.357 178.570 176.600 -0.645 0.000 1.048 10 K CA 1.623 57.359 56.287 -0.919 0.000 0.928 10 K CB -0.437 31.703 32.500 -0.600 0.000 0.713 10 K HN 0.486 nan 8.250 nan 0.000 0.442 11 S N 1.382 116.877 115.700 -0.342 0.000 2.353 11 S HA -0.200 4.271 4.470 0.001 0.000 0.222 11 S C 1.488 175.990 174.600 -0.164 0.000 1.035 11 S CA 1.852 59.951 58.200 -0.169 0.000 1.025 11 S CB -0.367 62.770 63.200 -0.106 0.000 0.902 11 S HN 0.185 nan 8.310 nan 0.000 0.440 12 D N 0.987 121.274 120.400 -0.188 0.000 2.190 12 D HA -0.062 4.578 4.640 0.001 0.000 0.200 12 D C 1.848 178.061 176.300 -0.145 0.000 0.992 12 D CA 0.947 54.877 54.000 -0.118 0.000 0.854 12 D CB -0.252 40.515 40.800 -0.055 0.000 0.936 12 D HN 0.411 nan 8.370 nan 0.000 0.462 13 L N -1.203 119.826 121.223 -0.322 0.000 2.145 13 L HA 0.054 4.394 4.340 0.001 0.000 0.201 13 L C 1.996 178.828 176.870 -0.062 0.000 1.075 13 L CA 0.530 55.199 54.840 -0.285 0.000 0.773 13 L CB -0.238 41.474 42.059 -0.579 0.000 0.936 13 L HN 0.002 nan 8.230 nan 0.000 0.451 14 F N -0.363 119.582 119.950 -0.009 0.000 2.710 14 F HA -0.004 4.523 4.527 0.001 0.000 0.298 14 F C 1.330 177.144 175.800 0.025 0.000 1.137 14 F CA -0.514 57.499 58.000 0.023 0.000 1.444 14 F CB -0.029 38.976 39.000 0.010 0.000 1.111 14 F HN 0.219 nan 8.300 nan 0.000 0.580 15 N N 0.134 118.924 118.700 0.150 0.000 2.616 15 N HA 0.200 4.941 4.740 0.001 0.000 0.278 15 N C -0.354 175.205 175.510 0.080 0.000 1.309 15 N CA -0.702 52.407 53.050 0.098 0.000 0.806 15 N CB -0.466 38.056 38.487 0.058 0.000 1.157 15 N HN -0.307 nan 8.380 nan 0.000 0.401 16 R N 0.710 121.241 120.500 0.053 0.000 3.390 16 R HA -0.149 4.191 4.340 0.001 0.000 0.159 16 R C -0.764 175.578 176.300 0.069 0.000 0.694 16 R CA 0.498 56.629 56.100 0.051 0.000 0.787 16 R CB -1.756 28.568 30.300 0.040 0.000 1.784 16 R HN 0.565 nan 8.270 nan 0.000 0.397 17 S N 0.759 116.501 115.700 0.070 0.000 3.530 17 S HA -0.123 4.348 4.470 0.001 0.000 0.472 17 S C -1.807 172.859 174.600 0.110 0.000 0.818 17 S CA 0.259 58.509 58.200 0.083 0.000 1.367 17 S CB -0.668 62.583 63.200 0.086 0.000 0.912 17 S HN 0.487 nan 8.310 nan 0.000 0.672 21 P HA 0.370 nan 4.420 nan 0.000 0.257 21 P C 0.335 177.282 177.300 -0.589 0.000 1.281 21 P CA 1.060 63.927 63.100 -0.389 0.000 0.826 21 P CB 0.454 32.004 31.700 -0.249 0.000 1.237 22 G N 1.791 109.729 108.800 -1.437 0.000 2.746 22 G HA2 -0.091 3.869 3.960 0.001 0.000 0.685 22 G HA3 -0.091 3.869 3.960 0.001 0.000 0.685 22 G C -3.150 171.143 174.900 -1.012 0.000 1.350 22 G CA -0.795 43.522 45.100 -1.304 0.000 0.837 22 G HN 0.163 nan 8.290 nan 0.000 0.564 23 P HA 0.499 nan 4.420 nan 0.000 0.274 23 P C 0.287 177.451 177.300 -0.227 0.000 1.246 23 P CA 0.621 63.472 63.100 -0.415 0.000 0.795 23 P CB 1.376 32.809 31.700 -0.444 0.000 1.006 24 T N -3.021 111.469 114.554 -0.107 0.000 2.812 24 T HA 0.369 4.719 4.350 0.001 0.000 0.294 24 T C 1.017 175.720 174.700 0.004 0.000 1.159 24 T CA -0.819 61.274 62.100 -0.012 0.000 1.008 24 T CB 1.352 70.204 68.868 -0.026 0.000 1.289 24 T HN 0.146 nan 8.240 nan 0.000 0.514 25 K N 0.038 120.449 120.400 0.019 0.000 2.152 25 K HA -0.086 4.235 4.320 0.001 0.000 0.206 25 K C 1.238 177.807 176.600 -0.052 0.000 1.048 25 K CA 1.775 58.051 56.287 -0.018 0.000 0.933 25 K CB -0.094 32.373 32.500 -0.055 0.000 0.721 25 K HN 0.512 nan 8.250 nan 0.000 0.447 26 D N 0.028 120.404 120.400 -0.040 0.000 2.348 26 D HA -0.059 4.582 4.640 0.001 0.000 0.211 26 D C -0.124 176.159 176.300 -0.027 0.000 0.998 26 D CA 0.875 54.851 54.000 -0.039 0.000 0.873 26 D CB 0.298 41.078 40.800 -0.032 0.000 0.925 26 D HN 0.105 nan 8.370 nan 0.000 0.524 27 D N 0.328 120.712 120.400 -0.025 0.000 2.735 27 D HA 0.152 4.792 4.640 0.001 0.000 0.291 27 D C -2.675 173.610 176.300 -0.025 0.000 1.205 27 D CA -1.766 52.225 54.000 -0.015 0.000 0.777 27 D CB 1.244 42.041 40.800 -0.006 0.000 1.234 27 D HN -0.114 nan 8.370 nan 0.000 0.520 28 P HA 0.356 nan 4.420 nan 0.000 0.276 28 P C -0.856 176.433 177.300 -0.018 0.000 1.252 28 P CA -0.781 62.309 63.100 -0.017 0.000 0.802 28 P CB 1.460 33.170 31.700 0.017 0.000 1.035 29 L N 0.459 121.665 121.223 -0.028 0.000 2.388 29 L HA 0.560 4.901 4.340 0.001 0.000 0.264 29 L C -0.816 176.074 176.870 0.033 0.000 0.998 29 L CA -0.106 54.729 54.840 -0.007 0.000 0.817 29 L CB 2.178 44.196 42.059 -0.068 0.000 1.338 29 L HN 0.259 nan 8.230 nan 0.000 0.414 30 T N 3.318 117.916 114.554 0.073 0.000 2.770 30 T HA 0.616 4.966 4.350 0.001 0.000 0.283 30 T C -0.737 174.049 174.700 0.144 0.000 0.988 30 T CA -0.369 61.784 62.100 0.089 0.000 0.957 30 T CB 1.255 70.167 68.868 0.072 0.000 0.930 30 T HN 0.343 nan 8.240 nan 0.000 0.443 31 V N 3.765 123.760 119.914 0.135 0.000 2.435 31 V HA 0.443 4.563 4.120 0.001 0.000 0.290 31 V C 0.428 176.600 176.094 0.130 0.000 1.030 31 V CA -0.699 61.709 62.300 0.180 0.000 0.881 31 V CB 1.747 33.649 31.823 0.131 0.000 0.983 31 V HN 0.918 nan 8.190 nan 0.000 0.445 32 T N 6.730 121.366 114.554 0.137 0.000 2.749 32 T HA 0.613 4.963 4.350 0.001 0.000 0.287 32 T C -0.307 174.409 174.700 0.026 0.000 0.970 32 T CA -0.192 61.950 62.100 0.069 0.000 0.980 32 T CB 0.554 69.454 68.868 0.053 0.000 0.924 32 T HN 0.335 nan 8.240 nan 0.000 0.456 33 L N 2.598 123.807 121.223 -0.023 0.000 2.331 33 L HA 0.847 5.188 4.340 0.001 0.000 0.275 33 L C 0.605 177.369 176.870 -0.178 0.000 1.022 33 L CA -0.725 54.026 54.840 -0.147 0.000 0.812 33 L CB 1.813 43.775 42.059 -0.161 0.000 1.257 33 L HN 0.771 nan 8.230 nan 0.000 0.435 34 G N 1.612 110.204 108.800 -0.347 0.000 2.746 34 G HA2 0.639 4.600 3.960 0.001 0.000 0.297 34 G HA3 0.639 4.600 3.960 0.001 0.000 0.297 34 G C -1.729 172.898 174.900 -0.456 0.000 1.426 34 G CA -0.330 44.621 45.100 -0.249 0.000 0.989 34 G HN 0.223 nan 8.290 nan 0.000 0.520 35 F N 0.582 120.460 119.950 -0.120 0.000 2.480 35 F HA 0.599 5.126 4.527 0.000 0.000 0.329 35 F C 0.570 176.335 175.800 -0.059 0.000 1.091 35 F CA -0.575 57.343 58.000 -0.138 0.000 0.972 35 F CB 2.998 41.822 39.000 -0.294 0.000 1.150 35 F HN 0.233 nan 8.300 nan 0.000 0.467 36 T N 4.555 119.198 114.554 0.148 0.000 2.842 36 T HA 0.325 4.675 4.350 0.001 0.000 0.308 36 T C -0.840 173.852 174.700 -0.013 0.000 1.041 36 T CA -0.408 61.720 62.100 0.047 0.000 0.964 36 T CB 0.618 69.503 68.868 0.028 0.000 0.972 36 T HN 0.328 nan 8.240 nan 0.000 0.460 37 L N 4.036 125.295 121.223 0.059 0.000 2.315 37 L HA 0.329 4.669 4.340 0.001 0.000 0.283 37 L C 1.251 178.201 176.870 0.133 0.000 1.089 37 L CA 0.479 55.393 54.840 0.123 0.000 0.833 37 L CB 0.657 42.799 42.059 0.139 0.000 1.170 37 L HN 0.629 nan 8.230 nan 0.000 0.442 38 Q N 1.842 121.630 119.800 -0.021 0.000 2.226 38 Q HA 0.109 4.449 4.340 0.001 0.000 0.199 38 Q C -0.422 175.391 176.000 -0.312 0.000 0.945 38 Q CA 0.695 56.398 55.803 -0.165 0.000 0.861 38 Q CB 0.643 29.217 28.738 -0.273 0.000 0.953 38 Q HN 0.721 nan 8.270 nan 0.000 0.490 39 D N -1.149 119.156 120.400 -0.158 0.000 2.787 39 D HA 0.240 4.881 4.640 0.001 0.000 0.215 39 D C -1.539 174.822 176.300 0.102 0.000 1.246 39 D CA -0.338 53.526 54.000 -0.227 0.000 0.798 39 D CB 1.322 42.029 40.800 -0.155 0.000 1.649 39 D HN -0.038 nan 8.370 nan 0.000 0.507 40 I N 3.859 124.577 120.570 0.246 0.000 2.308 40 I HA 0.125 4.296 4.170 0.001 0.000 0.293 40 I C 1.507 177.733 176.117 0.181 0.000 1.078 40 I CA -0.450 60.923 61.300 0.122 0.000 1.292 40 I CB 1.404 39.368 38.000 -0.059 0.000 1.423 40 I HN 0.271 nan 8.210 nan 0.000 0.493 41 V N 5.504 125.484 119.914 0.110 0.000 2.407 41 V HA -0.022 4.099 4.120 0.001 0.000 0.245 41 V C 0.818 177.031 176.094 0.198 0.000 1.041 41 V CA 1.340 63.721 62.300 0.134 0.000 1.040 41 V CB -0.312 31.551 31.823 0.067 0.000 0.671 41 V HN 0.704 nan 8.190 nan 0.000 0.455 42 K N -0.596 119.875 120.400 0.119 0.000 2.542 42 K HA 0.636 4.957 4.320 0.001 0.000 0.259 42 K C -1.818 174.774 176.600 -0.013 0.000 0.932 42 K CA -0.279 56.083 56.287 0.124 0.000 0.820 42 K CB 2.215 34.761 32.500 0.076 0.000 1.345 42 K HN 0.112 nan 8.250 nan 0.000 0.432 43 A N 3.029 125.868 122.820 0.032 0.000 2.375 43 A HA 0.317 4.637 4.320 0.001 0.000 0.291 43 A C -1.556 176.046 177.584 0.030 0.000 1.160 43 A CA -0.614 51.397 52.037 -0.044 0.000 0.747 43 A CB 1.143 20.076 19.000 -0.112 0.000 1.170 43 A HN 0.645 nan 8.150 nan 0.000 0.458 44 D N 2.626 123.019 120.400 -0.012 0.000 2.412 44 D HA 0.270 4.910 4.640 0.001 0.000 0.224 44 D C 1.160 177.455 176.300 -0.008 0.000 1.093 44 D CA 0.286 54.288 54.000 0.002 0.000 0.850 44 D CB 1.302 42.096 40.800 -0.010 0.000 1.046 44 D HN 0.409 nan 8.370 nan 0.000 0.507 45 S N 1.393 117.099 115.700 0.010 0.000 2.603 45 S HA -0.085 4.386 4.470 0.001 0.000 0.220 45 S C 1.523 176.121 174.600 -0.003 0.000 0.967 45 S CA 0.468 58.669 58.200 0.001 0.000 0.920 45 S CB -0.128 63.079 63.200 0.012 0.000 0.773 45 S HN 0.329 nan 8.310 nan 0.000 0.529 46 S N 1.125 116.824 115.700 -0.001 0.000 2.503 46 S HA 0.035 4.505 4.470 0.001 0.000 0.217 46 S C 1.527 176.122 174.600 -0.009 0.000 0.999 46 S CA 0.583 58.782 58.200 -0.003 0.000 0.914 46 S CB -0.428 62.773 63.200 0.002 0.000 0.782 46 S HN 0.703 nan 8.310 nan 0.000 0.520 47 T N -2.290 112.255 114.554 -0.016 0.000 3.058 47 T HA 0.286 4.636 4.350 0.001 0.000 0.278 47 T C 0.018 174.697 174.700 -0.035 0.000 0.974 47 T CA -0.257 61.831 62.100 -0.021 0.000 0.893 47 T CB -0.456 68.400 68.868 -0.020 0.000 1.138 47 T HN 0.174 nan 8.240 nan 0.000 0.529 48 N N 2.363 121.038 118.700 -0.042 0.000 2.696 48 N HA -0.128 4.612 4.740 0.001 0.000 0.256 48 N C -1.003 174.440 175.510 -0.111 0.000 1.031 48 N CA 0.913 53.923 53.050 -0.066 0.000 0.730 48 N CB -1.190 37.267 38.487 -0.051 0.000 0.894 48 N HN 0.777 nan 8.380 nan 0.000 0.544 49 E N -0.783 119.340 120.200 -0.127 0.000 2.248 49 E HA 0.653 5.003 4.350 0.001 0.000 0.267 49 E C -0.606 175.850 176.600 -0.239 0.000 0.877 49 E CA -0.886 55.399 56.400 -0.191 0.000 0.759 49 E CB 2.393 32.030 29.700 -0.106 0.000 1.182 49 E HN -0.039 nan 8.360 nan 0.000 0.418 50 V N 2.332 121.986 119.914 -0.432 0.000 2.680 50 V HA 0.274 4.395 4.120 0.001 0.000 0.309 50 V C -1.072 174.901 176.094 -0.203 0.000 1.052 50 V CA -0.880 61.194 62.300 -0.377 0.000 0.908 50 V CB 2.126 33.626 31.823 -0.538 0.000 1.001 50 V HN 0.641 nan 8.190 nan 0.000 0.431 51 D N 4.406 124.768 120.400 -0.063 0.000 2.280 51 D HA 0.620 5.260 4.640 0.001 0.000 0.236 51 D C -0.533 175.827 176.300 0.100 0.000 1.082 51 D CA -0.003 54.031 54.000 0.056 0.000 0.834 51 D CB 1.501 42.322 40.800 0.035 0.000 1.100 51 D HN 0.270 nan 8.370 nan 0.000 0.486 52 L N 1.294 122.640 121.223 0.205 0.000 2.333 52 L HA 0.663 5.004 4.340 0.001 0.000 0.269 52 L C -0.536 176.422 176.870 0.147 0.000 1.010 52 L CA -1.258 53.709 54.840 0.212 0.000 0.818 52 L CB 2.025 44.286 42.059 0.336 0.000 1.306 52 L HN -0.005 nan 8.230 nan 0.000 0.430 53 V N 2.192 122.161 119.914 0.092 0.000 2.487 53 V HA 0.542 4.662 4.120 0.001 0.000 0.298 53 V C -1.071 175.019 176.094 -0.007 0.000 1.028 53 V CA -0.541 61.722 62.300 -0.061 0.000 0.860 53 V CB 1.414 33.195 31.823 -0.070 0.000 0.991 53 V HN 0.697 nan 8.190 nan 0.000 0.427 54 Y N 2.505 122.798 120.300 -0.012 0.000 2.670 54 Y HA 0.744 5.294 4.550 0.001 0.000 0.334 54 Y C -1.570 174.353 175.900 0.037 0.000 1.185 54 Y CA -2.055 56.000 58.100 -0.074 0.000 1.053 54 Y CB 1.299 39.790 38.460 0.052 0.000 1.298 54 Y HN 0.486 nan 8.280 nan 0.000 0.459 55 Y N 0.677 121.119 120.300 0.237 0.000 2.331 55 Y HA 0.382 4.933 4.550 0.001 0.000 0.338 55 Y C -0.011 175.944 175.900 0.092 0.000 0.992 55 Y CA -1.009 57.137 58.100 0.078 0.000 1.121 55 Y CB 1.804 40.261 38.460 -0.006 0.000 1.184 55 Y HN 0.617 nan 8.280 nan 0.000 0.469 56 E N 4.332 124.606 120.200 0.123 0.000 2.035 56 E HA 0.069 4.420 4.350 0.001 0.000 0.271 56 E C -0.926 175.497 176.600 -0.296 0.000 0.953 56 E CA -0.559 55.670 56.400 -0.285 0.000 0.777 56 E CB 0.832 30.386 29.700 -0.243 0.000 1.104 56 E HN 0.656 nan 8.360 nan 0.000 0.408 57 Q N 3.697 123.321 119.800 -0.293 0.000 2.293 57 Q HA 0.077 4.417 4.340 0.001 0.000 0.263 57 Q C -0.879 175.029 176.000 -0.154 0.000 1.002 57 Q CA 0.143 55.836 55.803 -0.183 0.000 0.910 57 Q CB 0.749 29.416 28.738 -0.118 0.000 1.185 57 Q HN 0.521 nan 8.270 nan 0.000 0.401 58 Q N 3.234 123.025 119.800 -0.014 0.000 2.337 58 Q HA 0.549 4.889 4.340 0.001 0.000 0.266 58 Q C -0.978 175.177 176.000 0.259 0.000 1.023 58 Q CA -0.847 55.059 55.803 0.171 0.000 0.829 58 Q CB 2.279 31.230 28.738 0.354 0.000 1.306 58 Q HN 0.352 nan 8.270 nan 0.000 0.449 59 R N 2.202 122.881 120.500 0.298 0.000 2.564 59 R HA 0.500 4.840 4.340 0.001 0.000 0.284 59 R C -1.947 174.579 176.300 0.376 0.000 1.031 59 R CA -0.343 55.853 56.100 0.161 0.000 0.904 59 R CB 1.632 31.951 30.300 0.032 0.000 1.199 59 R HN 0.841 nan 8.270 nan 0.000 0.443 60 W N 1.927 123.248 121.300 0.036 0.000 2.961 60 W HA 0.607 5.268 4.660 0.000 0.000 0.368 60 W C -1.590 174.923 176.519 -0.009 0.000 1.213 60 W CA -0.957 56.409 57.345 0.035 0.000 1.173 60 W CB 1.041 30.566 29.460 0.109 0.000 1.487 60 W HN 0.383 nan 8.180 nan 0.000 0.585 61 K N 1.818 122.302 120.400 0.140 0.000 2.565 61 K HA 0.574 4.894 4.320 0.001 0.000 0.249 61 K C -1.944 174.657 176.600 0.002 0.000 0.958 61 K CA -0.563 55.704 56.287 -0.033 0.000 0.806 61 K CB 1.438 33.904 32.500 -0.058 0.000 1.194 61 K HN 0.712 nan 8.250 nan 0.000 0.434 62 L N 4.271 125.451 121.223 -0.072 0.000 2.333 62 L HA 0.327 4.667 4.340 0.001 0.000 0.280 62 L C 0.741 177.550 176.870 -0.103 0.000 1.004 62 L CA -0.961 53.793 54.840 -0.142 0.000 0.820 62 L CB 1.592 43.495 42.059 -0.259 0.000 1.247 62 L HN 0.710 nan 8.230 nan 0.000 0.416 63 N N 0.737 119.390 118.700 -0.079 0.000 2.149 63 N HA -0.171 4.570 4.740 0.001 0.000 0.188 63 N C 1.853 177.358 175.510 -0.008 0.000 1.019 63 N CA 1.612 54.640 53.050 -0.037 0.000 0.857 63 N CB 0.021 38.498 38.487 -0.015 0.000 0.997 63 N HN 0.711 nan 8.380 nan 0.000 0.426 64 S N -0.388 115.302 115.700 -0.017 0.000 2.547 64 S HA 0.017 4.487 4.470 0.001 0.000 0.235 64 S C 1.436 176.080 174.600 0.073 0.000 0.980 64 S CA 0.452 58.675 58.200 0.037 0.000 0.941 64 S CB -0.295 62.938 63.200 0.056 0.000 0.763 64 S HN 0.271 nan 8.310 nan 0.000 0.532 65 L N 0.290 121.547 121.223 0.057 0.000 2.667 65 L HA 0.404 4.745 4.340 0.001 0.000 0.232 65 L C 0.574 177.572 176.870 0.214 0.000 1.138 65 L CA -0.180 54.747 54.840 0.146 0.000 0.921 65 L CB -0.177 41.944 42.059 0.105 0.000 1.180 65 L HN 0.289 nan 8.230 nan 0.000 0.487 66 M N 0.295 119.969 119.600 0.123 0.000 2.250 66 M HA 0.232 4.713 4.480 0.001 0.000 0.344 66 M C -0.717 175.752 176.300 0.280 0.000 1.150 66 M CA 0.118 55.460 55.300 0.070 0.000 1.147 66 M CB 0.862 33.460 32.600 -0.004 0.000 1.498 66 M HN 0.133 nan 8.290 nan 0.000 0.461 67 W N 1.171 122.516 121.300 0.075 0.000 3.074 67 W HA 0.492 5.153 4.660 0.001 0.000 0.332 67 W C -1.836 174.790 176.519 0.179 0.000 1.253 67 W CA -1.010 56.409 57.345 0.123 0.000 1.180 67 W CB 0.488 29.976 29.460 0.047 0.000 1.445 67 W HN 0.394 nan 8.180 nan 0.000 0.573 68 D N 2.680 123.312 120.400 0.386 0.000 2.347 68 D HA 0.310 4.950 4.640 0.001 0.000 0.235 68 D C -1.416 175.126 176.300 0.403 0.000 1.149 68 D CA -2.428 51.708 54.000 0.227 0.000 0.850 68 D CB 1.841 42.740 40.800 0.165 0.000 1.061 68 D HN 0.061 nan 8.370 nan 0.000 0.487 69 P HA -0.153 nan 4.420 nan 0.000 0.217 69 P C 0.885 178.311 177.300 0.210 0.000 1.148 69 P CA 0.963 64.214 63.100 0.250 0.000 0.834 69 P CB 0.310 31.949 31.700 -0.101 0.000 0.783 70 N N -0.694 118.071 118.700 0.109 0.000 2.205 70 N HA -0.147 4.593 4.740 0.001 0.000 0.186 70 N C 1.395 176.926 175.510 0.034 0.000 1.015 70 N CA 1.012 54.096 53.050 0.057 0.000 0.862 70 N CB -0.397 38.104 38.487 0.022 0.000 0.986 70 N HN 0.327 nan 8.380 nan 0.000 0.429 71 E N -1.418 118.806 120.200 0.039 0.000 2.442 71 E HA -0.049 4.301 4.350 0.001 0.000 0.195 71 E C -0.179 176.151 176.600 -0.449 0.000 1.030 71 E CA 0.521 56.793 56.400 -0.214 0.000 0.869 71 E CB 0.190 29.716 29.700 -0.290 0.000 0.857 71 E HN 0.531 nan 8.360 nan 0.000 0.505 72 Y N 0.266 120.601 120.300 0.059 0.000 2.516 72 Y HA 0.333 4.884 4.550 0.000 0.000 0.341 72 Y C 0.933 176.847 175.900 0.023 0.000 0.912 72 Y CA -0.440 57.660 58.100 -0.000 0.000 1.167 72 Y CB 1.117 39.523 38.460 -0.090 0.000 1.195 72 Y HN 0.018 nan 8.280 nan 0.000 0.610 73 G N 1.615 110.478 108.800 0.104 0.000 2.356 73 G HA2 -0.437 3.523 3.960 0.001 0.000 0.296 73 G HA3 -0.437 3.523 3.960 0.001 0.000 0.296 73 G C 0.474 175.434 174.900 0.099 0.000 1.022 73 G CA 1.050 46.201 45.100 0.084 0.000 0.961 73 G HN 0.845 nan 8.290 nan 0.000 0.510 74 N N -2.408 116.364 118.700 0.119 0.000 2.776 74 N HA -0.178 4.563 4.740 0.001 0.000 0.250 74 N C 0.383 175.973 175.510 0.134 0.000 1.112 74 N CA 0.836 53.944 53.050 0.098 0.000 0.733 74 N CB -0.907 37.611 38.487 0.052 0.000 1.097 74 N HN 0.725 nan 8.380 nan 0.000 0.558 75 I N 0.638 121.341 120.570 0.221 0.000 2.452 75 I HA 0.053 4.224 4.170 0.001 0.000 0.287 75 I C 1.832 178.221 176.117 0.453 0.000 1.079 75 I CA 0.416 61.884 61.300 0.281 0.000 1.387 75 I CB 1.017 39.147 38.000 0.217 0.000 1.404 75 I HN 0.261 nan 8.210 nan 0.000 0.522 76 T N 0.166 114.917 114.554 0.329 0.000 2.990 76 T HA 0.199 4.550 4.350 0.001 0.000 0.249 76 T C -0.040 174.899 174.700 0.398 0.000 1.039 76 T CA -0.004 62.253 62.100 0.261 0.000 1.036 76 T CB -0.033 68.896 68.868 0.102 0.000 0.994 76 T HN 0.698 nan 8.240 nan 0.000 0.489 77 D N 0.520 121.187 120.400 0.446 0.000 2.671 77 D HA 0.541 5.181 4.640 0.001 0.000 0.273 77 D C -0.990 175.520 176.300 0.350 0.000 1.264 77 D CA -1.137 53.080 54.000 0.360 0.000 0.788 77 D CB 0.645 41.515 40.800 0.117 0.000 1.324 77 D HN 0.310 nan 8.370 nan 0.000 0.424 78 F N -2.615 117.430 119.950 0.160 0.000 2.713 78 F HA 0.812 5.340 4.527 0.001 0.000 0.311 78 F C -1.311 174.520 175.800 0.052 0.000 1.141 78 F CA -1.209 56.826 58.000 0.058 0.000 0.939 78 F CB 1.286 40.264 39.000 -0.038 0.000 1.325 78 F HN 0.213 nan 8.300 nan 0.000 0.453 79 R N 1.010 121.665 120.500 0.258 0.000 2.368 79 R HA 0.742 5.082 4.340 0.001 0.000 0.302 79 R C -0.723 175.758 176.300 0.302 0.000 1.002 79 R CA -0.512 55.684 56.100 0.160 0.000 0.929 79 R CB 1.537 31.906 30.300 0.115 0.000 1.073 79 R HN 0.910 nan 8.270 nan 0.000 0.464 80 T N 0.272 114.952 114.554 0.210 0.000 2.894 80 T HA 0.291 4.641 4.350 0.001 0.000 0.309 80 T C -0.873 173.889 174.700 0.104 0.000 1.208 80 T CA -0.559 61.693 62.100 0.253 0.000 1.016 80 T CB 1.199 70.366 68.868 0.499 0.000 1.192 80 T HN 0.490 nan 8.240 nan 0.000 0.491 81 S N 2.129 117.866 115.700 0.062 0.000 2.546 81 S HA 0.327 4.797 4.470 0.001 0.000 0.290 81 S C 1.717 176.269 174.600 -0.080 0.000 1.290 81 S CA 0.233 58.429 58.200 -0.006 0.000 1.069 81 S CB 0.165 63.352 63.200 -0.021 0.000 0.846 81 S HN 0.914 nan 8.310 nan 0.000 0.495 82 A N 5.034 127.776 122.820 -0.131 0.000 2.024 82 A HA 0.030 4.350 4.320 0.001 0.000 0.220 82 A C 2.321 179.776 177.584 -0.216 0.000 1.164 82 A CA 1.826 53.687 52.037 -0.292 0.000 0.643 82 A CB -1.177 17.505 19.000 -0.530 0.000 0.806 82 A HN 1.280 nan 8.150 nan 0.000 0.451 83 A N -0.369 122.363 122.820 -0.147 0.000 2.121 83 A HA -0.094 4.226 4.320 0.001 0.000 0.218 83 A C 1.475 178.961 177.584 -0.163 0.000 1.154 83 A CA 1.586 53.547 52.037 -0.126 0.000 0.679 83 A CB -0.339 18.610 19.000 -0.086 0.000 0.795 83 A HN 0.428 nan 8.150 nan 0.000 0.458 84 D N -0.484 119.773 120.400 -0.239 0.000 2.347 84 D HA 0.154 4.795 4.640 0.001 0.000 0.213 84 D C 0.694 176.704 176.300 -0.483 0.000 0.985 84 D CA 0.692 54.407 54.000 -0.476 0.000 0.879 84 D CB 0.048 40.398 40.800 -0.749 0.000 0.919 84 D HN 0.723 nan 8.370 nan 0.000 0.526 85 I N -4.837 115.619 120.570 -0.189 0.000 3.074 85 I HA 0.471 4.642 4.170 0.001 0.000 0.310 85 I C -0.780 175.432 176.117 0.158 0.000 1.153 85 I CA -1.571 59.753 61.300 0.040 0.000 0.993 85 I CB 1.753 39.843 38.000 0.150 0.000 1.237 85 I HN -0.243 nan 8.210 nan 0.000 0.443 86 W N 3.979 125.366 121.300 0.144 0.000 2.181 86 W HA 0.525 5.185 4.660 0.000 0.000 0.335 86 W C -0.237 176.350 176.519 0.114 0.000 1.310 86 W CA 0.840 58.279 57.345 0.155 0.000 1.226 86 W CB 0.897 30.556 29.460 0.333 0.000 1.155 86 W HN 0.801 nan 8.180 nan 0.000 0.565 87 T N 4.394 118.367 114.554 -0.969 0.000 2.906 87 T HA 0.607 4.957 4.350 0.001 0.000 0.295 87 T C -2.707 170.839 174.700 -1.923 0.000 1.075 87 T CA -2.157 59.259 62.100 -1.141 0.000 1.005 87 T CB 1.794 70.334 68.868 -0.546 0.000 1.136 87 T HN 0.315 nan 8.240 nan 0.000 0.498 88 P HA 0.287 nan 4.420 nan 0.000 0.281 88 P C -0.561 176.510 177.300 -0.382 0.000 1.249 88 P CA -0.290 62.248 63.100 -0.936 0.000 0.810 88 P CB 0.615 31.994 31.700 -0.535 0.000 1.008 89 D N 1.991 122.337 120.400 -0.090 0.000 3.134 89 D HA 0.078 4.718 4.640 0.001 0.000 0.248 89 D C 0.038 176.438 176.300 0.166 0.000 1.273 89 D CA -0.301 53.733 54.000 0.057 0.000 0.904 89 D CB -0.470 40.431 40.800 0.168 0.000 1.089 89 D HN 0.075 nan 8.370 nan 0.000 0.478 90 I N 1.480 122.122 120.570 0.121 0.000 2.452 90 I HA 0.119 4.289 4.170 0.001 0.000 0.287 90 I C 0.536 176.805 176.117 0.253 0.000 1.079 90 I CA 0.173 61.590 61.300 0.195 0.000 1.387 90 I CB 0.309 38.392 38.000 0.137 0.000 1.404 90 I HN 0.005 nan 8.210 nan 0.000 0.522 91 T N 4.953 119.697 114.554 0.317 0.000 2.893 91 T HA 0.640 4.990 4.350 0.001 0.000 0.291 91 T C 0.085 174.889 174.700 0.173 0.000 1.028 91 T CA -0.632 61.642 62.100 0.290 0.000 0.995 91 T CB 2.084 71.155 68.868 0.338 0.000 1.051 91 T HN 0.668 nan 8.240 nan 0.000 0.470 92 A N 1.237 124.074 122.820 0.028 0.000 2.450 92 A HA 0.429 4.749 4.320 0.001 0.000 0.255 92 A C 0.092 177.665 177.584 -0.018 0.000 1.096 92 A CA -0.144 51.623 52.037 -0.450 0.000 0.778 92 A CB -0.120 18.639 19.000 -0.401 0.000 1.031 92 A HN 0.892 nan 8.150 nan 0.000 0.494 93 Y N 1.331 121.540 120.300 -0.153 0.000 2.511 93 Y HA 0.059 4.609 4.550 0.000 0.000 0.279 93 Y C 1.696 177.619 175.900 0.040 0.000 1.157 93 Y CA 0.609 58.742 58.100 0.055 0.000 1.300 93 Y CB -0.012 38.472 38.460 0.040 0.000 1.052 93 Y HN 0.717 nan 8.280 nan 0.000 0.529 94 S N -1.592 114.179 115.700 0.119 0.000 2.901 94 S HA 0.223 4.693 4.470 0.001 0.000 0.248 94 S C 0.210 174.881 174.600 0.118 0.000 1.021 94 S CA -0.507 57.763 58.200 0.116 0.000 1.090 94 S CB -0.519 62.754 63.200 0.121 0.000 1.039 94 S HN 0.139 nan 8.310 nan 0.000 0.514 95 S N 1.402 117.152 115.700 0.084 0.000 2.593 95 S HA 0.417 4.887 4.470 0.001 0.000 0.269 95 S C 0.945 175.589 174.600 0.074 0.000 1.334 95 S CA 0.366 58.626 58.200 0.099 0.000 1.015 95 S CB 0.906 64.141 63.200 0.059 0.000 0.912 95 S HN 0.673 nan 8.310 nan 0.000 0.541 96 T N -1.510 113.085 114.554 0.068 0.000 3.043 96 T HA 0.396 4.747 4.350 0.001 0.000 0.272 96 T C 0.343 175.056 174.700 0.022 0.000 0.990 96 T CA -0.586 61.534 62.100 0.034 0.000 0.897 96 T CB -0.129 68.751 68.868 0.021 0.000 1.111 96 T HN 0.673 nan 8.240 nan 0.000 0.529 97 R N 1.058 121.575 120.500 0.029 0.000 2.707 97 R HA 0.521 4.861 4.340 0.001 0.000 0.272 97 R C -3.227 173.082 176.300 0.014 0.000 1.011 97 R CA -1.976 54.134 56.100 0.016 0.000 0.893 97 R CB 1.082 31.393 30.300 0.019 0.000 1.233 97 R HN 0.042 nan 8.270 nan 0.000 0.464 98 P HA 0.011 nan 4.420 nan 0.000 0.266 98 P C -0.238 177.070 177.300 0.014 0.000 1.195 98 P CA -0.270 62.827 63.100 -0.006 0.000 0.768 98 P CB 0.443 32.134 31.700 -0.015 0.000 0.838 99 V N 3.856 123.786 119.914 0.026 0.000 2.694 99 V HA -0.088 4.032 4.120 0.001 0.000 0.306 99 V C 0.767 176.870 176.094 0.014 0.000 1.054 99 V CA 0.649 62.973 62.300 0.041 0.000 1.161 99 V CB -0.204 31.661 31.823 0.070 0.000 0.916 99 V HN 0.520 nan 8.190 nan 0.000 0.490 100 Q N 2.852 122.652 119.800 -0.000 0.000 2.293 100 Q HA 0.519 4.860 4.340 0.001 0.000 0.261 100 Q C -1.024 174.956 176.000 -0.032 0.000 0.960 100 Q CA -0.644 55.151 55.803 -0.014 0.000 0.882 100 Q CB 2.243 30.972 28.738 -0.015 0.000 1.275 100 Q HN 0.599 nan 8.270 nan 0.000 0.445 101 V N 4.719 124.619 119.914 -0.023 0.000 2.383 101 V HA 0.140 4.260 4.120 0.001 0.000 0.275 101 V C 0.717 176.790 176.094 -0.035 0.000 1.036 101 V CA -0.094 62.188 62.300 -0.031 0.000 0.889 101 V CB 0.987 32.807 31.823 -0.005 0.000 0.985 101 V HN 0.797 nan 8.190 nan 0.000 0.459 102 L N 3.493 124.685 121.223 -0.051 0.000 2.554 102 L HA 0.226 4.566 4.340 0.001 0.000 0.225 102 L C 0.907 177.749 176.870 -0.046 0.000 1.104 102 L CA 0.319 55.133 54.840 -0.044 0.000 0.866 102 L CB 0.337 42.371 42.059 -0.041 0.000 1.047 102 L HN 0.784 nan 8.230 nan 0.000 0.468 103 S N -1.519 114.148 115.700 -0.056 0.000 2.599 103 S HA 0.668 5.138 4.470 0.001 0.000 0.287 103 S C -2.797 171.786 174.600 -0.028 0.000 1.105 103 S CA -1.480 56.681 58.200 -0.065 0.000 0.899 103 S CB 1.683 64.808 63.200 -0.125 0.000 1.100 103 S HN -0.236 nan 8.310 nan 0.000 0.482 104 P HA 0.171 nan 4.420 nan 0.000 0.266 104 P C -0.703 176.653 177.300 0.094 0.000 1.195 104 P CA -0.054 63.063 63.100 0.029 0.000 0.768 104 P CB 0.213 31.926 31.700 0.021 0.000 0.838 105 Q N 2.568 122.447 119.800 0.132 0.000 3.027 105 Q HA 0.315 4.655 4.340 0.001 0.000 0.260 105 Q C -0.148 175.969 176.000 0.196 0.000 1.379 105 Q CA 0.314 56.268 55.803 0.253 0.000 1.038 105 Q CB -0.496 28.333 28.738 0.152 0.000 1.578 105 Q HN 0.473 nan 8.270 nan 0.000 0.571 106 I N 0.061 120.792 120.570 0.268 0.000 2.647 106 I HA 0.713 4.883 4.170 0.001 0.000 0.295 106 I C -0.448 175.804 176.117 0.225 0.000 1.078 106 I CA -1.113 60.278 61.300 0.152 0.000 1.048 106 I CB 2.189 40.247 38.000 0.096 0.000 1.239 106 I HN 0.190 nan 8.210 nan 0.000 0.421 107 A N 4.804 127.681 122.820 0.095 0.000 2.430 107 A HA 0.891 5.211 4.320 0.001 0.000 0.300 107 A C -1.222 176.343 177.584 -0.032 0.000 1.124 107 A CA -0.602 51.478 52.037 0.073 0.000 0.766 107 A CB 1.915 20.881 19.000 -0.057 0.000 1.328 107 A HN 0.386 nan 8.150 nan 0.000 0.424 108 V N 1.375 121.233 119.914 -0.092 0.000 2.384 108 V HA 0.450 4.570 4.120 0.001 0.000 0.287 108 V C -0.438 175.487 176.094 -0.281 0.000 1.020 108 V CA -0.441 61.760 62.300 -0.165 0.000 0.850 108 V CB 1.245 33.005 31.823 -0.105 0.000 0.987 108 V HN 0.637 nan 8.190 nan 0.000 0.436 109 V N 4.034 123.673 119.914 -0.458 0.000 2.472 109 V HA 0.580 4.700 4.120 0.001 0.000 0.290 109 V C 0.326 176.251 176.094 -0.282 0.000 1.037 109 V CA -0.260 61.763 62.300 -0.462 0.000 0.908 109 V CB 1.966 33.367 31.823 -0.703 0.000 0.985 109 V HN 0.905 nan 8.190 nan 0.000 0.454 110 T N 1.959 116.387 114.554 -0.210 0.000 2.885 110 T HA 0.318 4.668 4.350 0.001 0.000 0.285 110 T C 1.039 175.374 174.700 -0.608 0.000 1.019 110 T CA -0.111 61.848 62.100 -0.234 0.000 1.010 110 T CB 1.267 69.978 68.868 -0.262 0.000 1.022 110 T HN 1.014 nan 8.240 nan 0.000 0.466 111 H N 1.237 119.679 119.070 -1.047 0.000 2.466 111 H HA -0.150 4.406 4.556 0.000 0.000 0.297 111 H C 1.467 176.240 175.328 -0.924 0.000 1.113 111 H CA 2.162 57.085 56.048 -1.874 0.000 1.273 111 H CB -0.098 28.774 29.762 -1.483 0.000 1.371 111 H HN 0.567 nan 8.280 nan 0.000 0.528 112 D N -0.396 119.346 120.400 -1.097 0.000 2.363 112 D HA 0.047 4.687 4.640 0.001 0.000 0.226 112 D C 1.685 177.755 176.300 -0.384 0.000 1.020 112 D CA 0.718 54.321 54.000 -0.661 0.000 0.892 112 D CB -0.362 40.071 40.800 -0.611 0.000 0.900 112 D HN 0.725 nan 8.370 nan 0.000 0.531 113 G N 0.077 108.661 108.800 -0.361 0.000 2.179 113 G HA2 -0.234 3.726 3.960 0.001 0.000 0.220 113 G HA3 -0.234 3.726 3.960 0.001 0.000 0.220 113 G C 0.230 174.995 174.900 -0.225 0.000 0.990 113 G CA 0.190 45.168 45.100 -0.203 0.000 0.646 113 G HN 0.677 nan 8.290 nan 0.000 0.517 114 S N -0.475 115.054 115.700 -0.285 0.000 2.586 114 S HA 0.784 5.254 4.470 0.001 0.000 0.274 114 S C -0.025 174.329 174.600 -0.409 0.000 1.281 114 S CA -0.499 57.509 58.200 -0.321 0.000 1.035 114 S CB 2.896 65.937 63.200 -0.266 0.000 0.962 114 S HN 0.964 nan 8.310 nan 0.000 0.512 115 V N 3.418 122.945 119.914 -0.645 0.000 2.628 115 V HA 0.574 4.694 4.120 0.001 0.000 0.306 115 V C -0.302 175.365 176.094 -0.712 0.000 1.045 115 V CA -0.729 61.108 62.300 -0.772 0.000 0.905 115 V CB 1.779 32.848 31.823 -1.257 0.000 0.997 115 V HN 1.017 nan 8.190 nan 0.000 0.436 116 M N 4.869 124.218 119.600 -0.418 0.000 2.395 116 M HA 0.680 5.160 4.480 0.001 0.000 0.307 116 M C -2.347 173.943 176.300 -0.017 0.000 1.091 116 M CA -0.552 54.617 55.300 -0.218 0.000 0.919 116 M CB 1.976 34.492 32.600 -0.139 0.000 1.662 116 M HN 0.667 nan 8.290 nan 0.000 0.440 117 F N 6.387 126.277 119.950 -0.099 0.000 2.573 117 F HA 0.603 5.130 4.527 0.001 0.000 0.316 117 F C -1.764 174.039 175.800 0.005 0.000 1.148 117 F CA -1.048 56.949 58.000 -0.005 0.000 0.940 117 F CB 1.365 40.453 39.000 0.145 0.000 1.214 117 F HN 0.491 nan 8.300 nan 0.000 0.448 118 I N 7.839 128.143 120.570 -0.444 0.000 2.862 118 I HA 0.244 4.415 4.170 0.001 0.000 0.285 118 I C -2.527 173.283 176.117 -0.511 0.000 1.339 118 I CA -1.592 59.463 61.300 -0.407 0.000 1.002 118 I CB 0.961 38.828 38.000 -0.223 0.000 1.618 118 I HN 0.290 nan 8.210 nan 0.000 0.593 119 P HA 0.206 nan 4.420 nan 0.000 0.276 119 P C -0.199 176.976 177.300 -0.208 0.000 1.235 119 P CA -0.010 62.808 63.100 -0.469 0.000 0.772 119 P CB 1.341 32.762 31.700 -0.466 0.000 0.871 120 A N 4.382 127.114 122.820 -0.148 0.000 2.328 120 A HA 0.427 4.748 4.320 0.001 0.000 0.284 120 A C 0.032 177.537 177.584 -0.132 0.000 1.160 120 A CA -0.287 51.736 52.037 -0.024 0.000 0.818 120 A CB 0.286 19.311 19.000 0.041 0.000 1.087 120 A HN 0.591 nan 8.150 nan 0.000 0.504 121 Q N 0.998 120.616 119.800 -0.305 0.000 2.397 121 Q HA 0.510 4.850 4.340 0.001 0.000 0.275 121 Q C -0.792 174.964 176.000 -0.406 0.000 1.090 121 Q CA -0.821 54.772 55.803 -0.351 0.000 0.809 121 Q CB 2.748 31.267 28.738 -0.365 0.000 1.362 121 Q HN 0.768 nan 8.270 nan 0.000 0.431 122 R N 1.735 122.117 120.500 -0.197 0.000 2.294 122 R HA 0.546 4.886 4.340 0.001 0.000 0.319 122 R C -1.577 174.711 176.300 -0.020 0.000 0.984 122 R CA -0.580 55.452 56.100 -0.112 0.000 0.861 122 R CB 0.778 31.049 30.300 -0.049 0.000 1.104 122 R HN 0.580 nan 8.270 nan 0.000 0.451 123 L N 2.645 123.918 121.223 0.083 0.000 2.362 123 L HA 0.460 4.801 4.340 0.001 0.000 0.275 123 L C -1.232 175.784 176.870 0.245 0.000 0.998 123 L CA -0.001 54.961 54.840 0.204 0.000 0.820 123 L CB 2.424 44.710 42.059 0.378 0.000 1.270 123 L HN 0.519 nan 8.230 nan 0.000 0.415 124 S N 5.062 120.877 115.700 0.191 0.000 2.442 124 S HA 0.778 5.248 4.470 0.001 0.000 0.297 124 S C -0.843 173.899 174.600 0.238 0.000 1.131 124 S CA -0.341 57.958 58.200 0.164 0.000 1.092 124 S CB 0.439 63.677 63.200 0.063 0.000 0.998 124 S HN 0.518 nan 8.310 nan 0.000 0.478 125 F N 0.182 120.130 119.950 -0.003 0.000 2.643 125 F HA 0.690 5.217 4.527 0.000 0.000 0.314 125 F C -0.864 174.927 175.800 -0.015 0.000 1.096 125 F CA -1.636 56.353 58.000 -0.018 0.000 0.953 125 F CB 0.988 39.961 39.000 -0.046 0.000 1.345 125 F HN 0.268 nan 8.300 nan 0.000 0.468 126 M N 3.096 122.693 119.600 -0.004 0.000 2.217 126 M HA 0.403 4.883 4.480 0.001 0.000 0.352 126 M C -0.715 175.477 176.300 -0.181 0.000 1.376 126 M CA -0.077 55.169 55.300 -0.089 0.000 1.107 126 M CB 0.664 33.278 32.600 0.024 0.000 1.723 126 M HN 0.753 nan 8.290 nan 0.000 0.461 127 c N 3.469 121.919 118.600 -0.251 0.000 3.094 127 c HA 0.289 4.860 4.570 0.001 0.000 0.414 127 c C -1.472 172.547 174.090 -0.118 0.000 0.993 127 c CA -0.980 55.222 56.329 -0.212 0.000 1.217 127 c CB 1.464 43.676 42.510 -0.496 0.000 1.603 127 c HN 0.902 nan 8.230 nan 0.000 0.564 128 D N 6.638 127.009 120.400 -0.048 0.000 2.380 128 D HA 0.373 5.013 4.640 0.001 0.000 0.230 128 D C -1.195 175.086 176.300 -0.033 0.000 1.154 128 D CA -1.765 52.213 54.000 -0.037 0.000 0.859 128 D CB 1.602 42.387 40.800 -0.025 0.000 1.045 128 D HN 0.564 nan 8.370 nan 0.000 0.495 129 P HA 0.008 nan 4.420 nan 0.000 0.249 129 P C 0.055 177.301 177.300 -0.090 0.000 1.241 129 P CA -0.152 62.918 63.100 -0.050 0.000 0.781 129 P CB -0.121 31.582 31.700 0.004 0.000 1.088 130 T N 0.951 115.467 114.554 -0.063 0.000 2.891 130 T HA 0.227 4.578 4.350 0.001 0.000 0.296 130 T C 1.535 176.182 174.700 -0.089 0.000 1.025 130 T CA 1.811 63.876 62.100 -0.058 0.000 1.149 130 T CB -0.318 68.526 68.868 -0.040 0.000 1.007 130 T HN 0.413 nan 8.240 nan 0.000 0.528 131 G N 2.281 111.037 108.800 -0.074 0.000 2.195 131 G HA2 -0.303 3.657 3.960 0.001 0.000 0.246 131 G HA3 -0.303 3.657 3.960 0.001 0.000 0.246 131 G C 1.159 175.989 174.900 -0.116 0.000 0.984 131 G CA 0.294 45.343 45.100 -0.085 0.000 0.633 131 G HN 0.744 nan 8.290 nan 0.000 0.525 132 V N 2.077 121.904 119.914 -0.146 0.000 2.546 132 V HA -0.118 4.002 4.120 0.001 0.000 0.254 132 V C 2.089 178.164 176.094 -0.031 0.000 1.076 132 V CA 3.116 65.325 62.300 -0.153 0.000 1.087 132 V CB -0.192 31.582 31.823 -0.081 0.000 0.674 132 V HN 0.727 nan 8.190 nan 0.000 0.470 133 D N -0.413 119.979 120.400 -0.013 0.000 2.395 133 D HA 0.112 4.753 4.640 0.001 0.000 0.226 133 D C 0.547 176.839 176.300 -0.013 0.000 1.146 133 D CA 0.616 54.618 54.000 0.003 0.000 0.830 133 D CB -0.072 40.735 40.800 0.012 0.000 0.958 133 D HN 0.608 nan 8.370 nan 0.000 0.501 134 S N -1.339 114.344 115.700 -0.028 0.000 2.638 134 S HA 0.341 4.811 4.470 0.001 0.000 0.302 134 S C 0.971 175.554 174.600 -0.028 0.000 1.096 134 S CA -0.713 57.471 58.200 -0.027 0.000 0.953 134 S CB 2.617 65.797 63.200 -0.033 0.000 1.107 134 S HN -0.053 nan 8.310 nan 0.000 0.503 135 E N 0.712 120.898 120.200 -0.022 0.000 2.130 135 E HA -0.227 4.123 4.350 0.001 0.000 0.196 135 E C 1.231 177.816 176.600 -0.026 0.000 0.998 135 E CA 2.020 58.409 56.400 -0.019 0.000 0.806 135 E CB -0.225 29.466 29.700 -0.015 0.000 0.738 135 E HN 0.762 nan 8.360 nan 0.000 0.459 136 E N -0.183 119.997 120.200 -0.035 0.000 2.208 136 E HA 0.144 4.494 4.350 0.001 0.000 0.193 136 E C 0.954 177.513 176.600 -0.067 0.000 0.988 136 E CA 0.710 57.085 56.400 -0.042 0.000 0.828 136 E CB -0.117 29.559 29.700 -0.040 0.000 0.763 136 E HN 0.423 nan 8.360 nan 0.000 0.478 137 G N 0.187 108.933 108.800 -0.091 0.000 2.741 137 G HA2 -0.027 3.934 3.960 0.001 0.000 0.222 137 G HA3 -0.027 3.934 3.960 0.001 0.000 0.222 137 G C -0.125 174.627 174.900 -0.245 0.000 1.364 137 G CA -0.567 44.433 45.100 -0.168 0.000 0.866 137 G HN 0.569 nan 8.290 nan 0.000 0.555 138 A N -1.251 121.278 122.820 -0.485 0.000 2.281 138 A HA 0.960 5.280 4.320 0.001 0.000 0.329 138 A C 0.294 177.667 177.584 -0.352 0.000 1.122 138 A CA 0.619 52.362 52.037 -0.491 0.000 0.850 138 A CB 1.570 20.138 19.000 -0.721 0.000 1.207 138 A HN 1.665 nan 8.150 nan 0.000 0.495 139 T N 0.112 114.596 114.554 -0.117 0.000 2.881 139 T HA 0.560 4.910 4.350 0.001 0.000 0.290 139 T C -0.993 173.797 174.700 0.149 0.000 1.000 139 T CA -0.190 61.943 62.100 0.055 0.000 0.978 139 T CB 0.818 69.702 68.868 0.025 0.000 0.997 139 T HN 0.765 nan 8.240 nan 0.000 0.443 140 c N 2.078 120.835 118.600 0.261 0.000 2.994 140 c HA 1.008 5.578 4.570 0.001 0.000 0.304 140 c C -0.433 173.796 174.090 0.230 0.000 1.273 140 c CA -0.618 55.875 56.329 0.274 0.000 1.537 140 c CB 1.451 44.183 42.510 0.370 0.000 2.001 140 c HN 1.100 nan 8.230 nan 0.000 0.471 141 A N 0.711 123.670 122.820 0.232 0.000 2.549 141 A HA 0.882 5.202 4.320 0.001 0.000 0.297 141 A C -1.574 176.023 177.584 0.021 0.000 1.061 141 A CA -0.464 51.619 52.037 0.077 0.000 0.690 141 A CB 1.658 20.689 19.000 0.052 0.000 1.287 141 A HN 1.574 nan 8.150 nan 0.000 0.402 142 V N 2.167 121.961 119.914 -0.199 0.000 2.711 142 V HA 0.506 4.626 4.120 0.001 0.000 0.304 142 V C -1.096 174.768 176.094 -0.384 0.000 1.097 142 V CA -0.724 61.361 62.300 -0.359 0.000 0.906 142 V CB 1.901 33.247 31.823 -0.796 0.000 1.015 142 V HN 0.909 nan 8.190 nan 0.000 0.427 143 K N 5.714 125.926 120.400 -0.314 0.000 2.205 143 K HA 0.553 4.873 4.320 0.001 0.000 0.279 143 K C -1.401 174.763 176.600 -0.728 0.000 1.027 143 K CA -0.045 56.060 56.287 -0.304 0.000 0.932 143 K CB 1.246 33.707 32.500 -0.066 0.000 1.032 143 K HN 0.548 nan 8.250 nan 0.000 0.466 144 F N 0.512 120.213 119.950 -0.415 0.000 2.482 144 F HA 0.561 5.088 4.527 0.000 0.000 0.331 144 F C 0.754 176.303 175.800 -0.418 0.000 1.115 144 F CA -0.290 57.468 58.000 -0.405 0.000 0.955 144 F CB 2.337 41.306 39.000 -0.052 0.000 1.136 144 F HN 0.651 nan 8.300 nan 0.000 0.452 145 G N 0.448 109.077 108.800 -0.285 0.000 2.550 145 G HA2 0.404 4.364 3.960 0.001 0.000 0.293 145 G HA3 0.404 4.364 3.960 0.001 0.000 0.293 145 G C -1.567 173.547 174.900 0.357 0.000 1.402 145 G CA -0.862 44.301 45.100 0.104 0.000 0.784 145 G HN 0.591 nan 8.290 nan 0.000 0.482 146 S N -0.771 115.162 115.700 0.388 0.000 2.576 146 S HA 0.187 4.658 4.470 0.001 0.000 0.276 146 S C 0.804 175.700 174.600 0.495 0.000 1.339 146 S CA -0.154 58.294 58.200 0.415 0.000 1.039 146 S CB 0.479 63.916 63.200 0.396 0.000 0.902 146 S HN 0.599 nan 8.310 nan 0.000 0.516 147 W N 3.929 125.377 121.300 0.246 0.000 2.576 147 W HA 0.059 4.719 4.660 0.000 0.000 0.275 147 W C 1.210 177.764 176.519 0.059 0.000 1.241 147 W CA 1.162 58.596 57.345 0.148 0.000 1.328 147 W CB 0.106 29.627 29.460 0.101 0.000 1.092 147 W HN 0.701 nan 8.180 nan 0.000 0.586 148 V N -3.078 116.909 119.914 0.122 0.000 3.604 148 V HA 0.278 4.399 4.120 0.001 0.000 0.277 148 V C -0.576 175.403 176.094 -0.192 0.000 1.399 148 V CA -0.093 62.140 62.300 -0.111 0.000 1.034 148 V CB -0.817 30.900 31.823 -0.176 0.000 0.824 148 V HN -0.057 nan 8.190 nan 0.000 0.439 149 Y N 2.496 122.872 120.300 0.126 0.000 2.341 149 Y HA 0.714 5.265 4.550 0.001 0.000 0.337 149 Y C 1.097 177.015 175.900 0.031 0.000 1.014 149 Y CA -0.124 58.029 58.100 0.088 0.000 1.111 149 Y CB 1.738 40.267 38.460 0.115 0.000 1.194 149 Y HN 0.294 nan 8.280 nan 0.000 0.462 150 S N 0.768 116.501 115.700 0.053 0.000 2.641 150 S HA 0.276 4.747 4.470 0.001 0.000 0.261 150 S C 1.458 175.933 174.600 -0.208 0.000 1.257 150 S CA -0.213 57.770 58.200 -0.362 0.000 0.983 150 S CB 0.786 63.597 63.200 -0.648 0.000 0.990 150 S HN 0.921 nan 8.310 nan 0.000 0.572 151 G N -0.765 107.796 108.800 -0.397 0.000 2.776 151 G HA2 0.068 4.028 3.960 0.001 0.000 0.209 151 G HA3 0.068 4.028 3.960 0.001 0.000 0.209 151 G C 0.514 175.379 174.900 -0.060 0.000 1.145 151 G CA 0.000 44.975 45.100 -0.209 0.000 0.791 151 G HN 0.568 nan 8.290 nan 0.000 0.530 152 F N 0.469 120.358 119.950 -0.101 0.000 2.512 152 F HA 0.248 4.775 4.527 0.000 0.000 0.296 152 F C 2.282 178.065 175.800 -0.029 0.000 1.110 152 F CA 0.207 58.174 58.000 -0.056 0.000 1.446 152 F CB 0.232 39.200 39.000 -0.054 0.000 1.092 152 F HN 0.182 nan 8.300 nan 0.000 0.554 153 E N -0.448 119.855 120.200 0.172 0.000 2.175 153 E HA 0.240 4.591 4.350 0.001 0.000 0.195 153 E C 0.182 176.768 176.600 -0.023 0.000 0.934 153 E CA 0.564 57.012 56.400 0.079 0.000 0.870 153 E CB 0.658 30.474 29.700 0.192 0.000 0.838 153 E HN 0.072 nan 8.360 nan 0.000 0.474 154 I N 1.469 122.050 120.570 0.018 0.000 2.447 154 I HA 0.240 4.411 4.170 0.001 0.000 0.287 154 I C -0.958 175.187 176.117 0.047 0.000 1.023 154 I CA -0.879 60.429 61.300 0.014 0.000 1.083 154 I CB 1.719 39.745 38.000 0.044 0.000 1.245 154 I HN -0.041 nan 8.210 nan 0.000 0.434 155 D N 6.587 127.015 120.400 0.048 0.000 2.193 155 D HA 0.591 5.231 4.640 0.001 0.000 0.249 155 D C -0.892 175.447 176.300 0.066 0.000 1.034 155 D CA -0.082 53.949 54.000 0.052 0.000 0.902 155 D CB 1.528 42.358 40.800 0.051 0.000 1.182 155 D HN 0.287 nan 8.370 nan 0.000 0.436 156 L N 2.363 123.627 121.223 0.068 0.000 2.342 156 L HA 0.557 4.897 4.340 0.001 0.000 0.271 156 L C 0.121 177.029 176.870 0.064 0.000 1.008 156 L CA -0.852 54.033 54.840 0.075 0.000 0.818 156 L CB 1.762 43.873 42.059 0.087 0.000 1.296 156 L HN 0.429 nan 8.230 nan 0.000 0.427 157 K N 0.147 120.582 120.400 0.060 0.000 2.533 157 K HA 0.752 5.072 4.320 0.001 0.000 0.272 157 K C -1.253 175.372 176.600 0.041 0.000 0.985 157 K CA -0.713 55.604 56.287 0.049 0.000 0.876 157 K CB 2.325 34.851 32.500 0.044 0.000 1.452 157 K HN 0.554 nan 8.250 nan 0.000 0.439 158 T N -1.753 112.823 114.554 0.036 0.000 2.908 158 T HA 0.301 4.651 4.350 0.001 0.000 0.290 158 T C -0.088 174.625 174.700 0.022 0.000 1.034 158 T CA -0.768 61.349 62.100 0.028 0.000 1.010 158 T CB 1.522 70.413 68.868 0.039 0.000 1.068 158 T HN 0.528 nan 8.240 nan 0.000 0.481 159 D N 0.584 120.992 120.400 0.014 0.000 2.277 159 D HA 0.107 4.747 4.640 0.001 0.000 0.208 159 D C 0.718 177.027 176.300 0.014 0.000 0.962 159 D CA 1.026 55.033 54.000 0.011 0.000 0.865 159 D CB 0.519 41.322 40.800 0.005 0.000 0.939 159 D HN 0.693 nan 8.370 nan 0.000 0.510 160 T N -0.964 113.601 114.554 0.019 0.000 2.885 160 T HA 0.150 4.501 4.350 0.001 0.000 0.322 160 T C -0.890 173.825 174.700 0.026 0.000 1.387 160 T CA -0.635 61.477 62.100 0.020 0.000 1.041 160 T CB 1.679 70.557 68.868 0.018 0.000 1.287 160 T HN -0.398 nan 8.240 nan 0.000 0.491 161 D N 1.025 121.440 120.400 0.024 0.000 2.323 161 D HA 0.117 4.757 4.640 0.001 0.000 0.209 161 D C 0.388 176.701 176.300 0.022 0.000 0.973 161 D CA 0.678 54.693 54.000 0.025 0.000 0.874 161 D CB 0.322 41.134 40.800 0.020 0.000 0.930 161 D HN 0.298 nan 8.370 nan 0.000 0.521 162 Q N 0.936 120.748 119.800 0.021 0.000 2.314 162 Q HA 0.204 4.544 4.340 0.001 0.000 0.257 162 Q C -0.256 175.760 176.000 0.026 0.000 0.975 162 Q CA -0.336 55.477 55.803 0.017 0.000 0.933 162 Q CB 1.495 30.242 28.738 0.014 0.000 1.195 162 Q HN -0.017 nan 8.270 nan 0.000 0.426 163 V N 2.947 122.874 119.914 0.023 0.000 2.599 163 V HA -0.087 4.034 4.120 0.001 0.000 0.300 163 V C 0.771 176.886 176.094 0.034 0.000 1.034 163 V CA 0.000 62.323 62.300 0.037 0.000 1.115 163 V CB 0.475 32.303 31.823 0.007 0.000 0.934 163 V HN 0.638 nan 8.190 nan 0.000 0.485 164 D N 4.309 124.738 120.400 0.050 0.000 2.382 164 D HA 0.079 4.719 4.640 0.001 0.000 0.259 164 D C 0.478 176.811 176.300 0.054 0.000 1.224 164 D CA 0.336 54.365 54.000 0.049 0.000 0.894 164 D CB 0.903 41.736 40.800 0.057 0.000 1.127 164 D HN 0.495 nan 8.370 nan 0.000 0.487 165 L N 2.861 124.115 121.223 0.052 0.000 2.808 165 L HA 0.003 4.343 4.340 0.001 0.000 0.246 165 L C 2.018 178.951 176.870 0.106 0.000 1.153 165 L CA -0.057 54.828 54.840 0.074 0.000 0.956 165 L CB 0.194 42.263 42.059 0.017 0.000 1.270 165 L HN 0.324 nan 8.230 nan 0.000 0.528 166 S N -2.237 113.512 115.700 0.083 0.000 2.561 166 S HA -0.004 4.466 4.470 0.001 0.000 0.225 166 S C 1.308 175.965 174.600 0.094 0.000 0.977 166 S CA 0.337 58.585 58.200 0.081 0.000 0.926 166 S CB 0.014 63.252 63.200 0.063 0.000 0.769 166 S HN 0.250 nan 8.310 nan 0.000 0.533 167 S N 0.282 116.040 115.700 0.097 0.000 2.663 167 S HA 0.312 4.783 4.470 0.001 0.000 0.243 167 S C -0.376 174.275 174.600 0.084 0.000 1.009 167 S CA -0.721 57.528 58.200 0.082 0.000 0.988 167 S CB -0.259 62.974 63.200 0.055 0.000 0.896 167 S HN 0.621 nan 8.310 nan 0.000 0.502 168 Y N 2.723 123.042 120.300 0.032 0.000 2.526 168 Y HA 0.170 4.720 4.550 0.001 0.000 0.330 168 Y C 0.114 176.083 175.900 0.116 0.000 1.156 168 Y CA -0.819 57.314 58.100 0.056 0.000 1.419 168 Y CB 0.155 38.638 38.460 0.040 0.000 1.250 168 Y HN 0.324 nan 8.280 nan 0.000 0.540 169 Y N 6.575 126.523 120.300 -0.587 0.000 2.713 169 Y HA 0.193 4.743 4.550 0.001 0.000 0.341 169 Y C 1.060 176.886 175.900 -0.123 0.000 1.167 169 Y CA -0.516 57.394 58.100 -0.317 0.000 1.503 169 Y CB 0.290 38.539 38.460 -0.352 0.000 1.199 169 Y HN 0.805 nan 8.280 nan 0.000 0.525 170 A N 3.655 126.346 122.820 -0.215 0.000 2.084 170 A HA -0.156 4.164 4.320 0.001 0.000 0.221 170 A C 1.844 179.179 177.584 -0.416 0.000 1.161 170 A CA 1.996 53.911 52.037 -0.202 0.000 0.653 170 A CB -0.371 18.570 19.000 -0.097 0.000 0.802 170 A HN 0.646 nan 8.150 nan 0.000 0.457 171 S N -0.607 114.454 115.700 -1.065 0.000 2.602 171 S HA 0.222 4.693 4.470 0.001 0.000 0.240 171 S C 0.590 174.787 174.600 -0.671 0.000 0.992 171 S CA 0.169 57.873 58.200 -0.826 0.000 0.971 171 S CB -0.061 62.737 63.200 -0.670 0.000 0.855 171 S HN 0.587 nan 8.310 nan 0.000 0.481 172 S N 1.790 117.176 115.700 -0.523 0.000 2.559 172 S HA 0.048 4.519 4.470 0.001 0.000 0.282 172 S C 1.414 176.013 174.600 -0.001 0.000 1.336 172 S CA -0.072 58.122 58.200 -0.010 0.000 1.037 172 S CB 0.440 63.721 63.200 0.134 0.000 0.853 172 S HN 0.181 nan 8.310 nan 0.000 0.523 173 K N 1.830 122.230 120.400 0.000 0.000 2.283 173 K HA -0.015 4.306 4.320 0.001 0.000 0.202 173 K C -0.310 176.002 176.600 -0.480 0.000 1.048 173 K CA 1.145 57.264 56.287 -0.279 0.000 0.948 173 K CB -0.275 31.973 32.500 -0.421 0.000 0.742 173 K HN 0.672 nan 8.250 nan 0.000 0.458 174 Y N 0.996 121.409 120.300 0.188 0.000 2.393 174 Y HA 0.197 4.747 4.550 0.001 0.000 0.341 174 Y C 0.347 176.397 175.900 0.249 0.000 0.988 174 Y CA -1.400 56.844 58.100 0.241 0.000 1.078 174 Y CB 1.368 40.029 38.460 0.335 0.000 1.203 174 Y HN -0.024 nan 8.280 nan 0.000 0.453 175 E N 2.934 123.304 120.200 0.284 0.000 2.214 175 E HA 0.488 4.839 4.350 0.001 0.000 0.274 175 E C -1.147 175.492 176.600 0.064 0.000 0.977 175 E CA -0.741 55.746 56.400 0.146 0.000 0.827 175 E CB 1.401 31.149 29.700 0.080 0.000 1.130 175 E HN 0.449 nan 8.360 nan 0.000 0.394 176 I N 4.438 124.910 120.570 -0.164 0.000 2.325 176 I HA 0.054 4.224 4.170 0.001 0.000 0.291 176 I C 1.059 177.131 176.117 -0.075 0.000 1.019 176 I CA -0.333 60.857 61.300 -0.184 0.000 1.302 176 I CB 0.966 38.681 38.000 -0.475 0.000 1.401 176 I HN 0.791 nan 8.210 nan 0.000 0.485 177 L N 4.447 125.668 121.223 -0.003 0.000 2.202 177 L HA 0.042 4.383 4.340 0.001 0.000 0.205 177 L C 0.814 177.676 176.870 -0.013 0.000 1.083 177 L CA 0.645 55.484 54.840 -0.003 0.000 0.790 177 L CB -0.210 41.856 42.059 0.012 0.000 0.942 177 L HN 0.798 nan 8.230 nan 0.000 0.452 178 S N -1.147 114.548 115.700 -0.008 0.000 2.578 178 S HA 0.752 5.222 4.470 0.001 0.000 0.272 178 S C -1.249 173.342 174.600 -0.016 0.000 1.145 178 S CA -0.322 57.869 58.200 -0.015 0.000 0.835 178 S CB 2.202 65.400 63.200 -0.003 0.000 1.104 178 S HN 0.108 nan 8.310 nan 0.000 0.458 179 A N 1.744 124.547 122.820 -0.027 0.000 2.476 179 A HA 0.794 5.114 4.320 0.001 0.000 0.280 179 A C -0.181 177.385 177.584 -0.029 0.000 1.081 179 A CA -0.196 51.818 52.037 -0.037 0.000 0.753 179 A CB 0.895 19.858 19.000 -0.061 0.000 1.248 179 A HN 1.785 nan 8.150 nan 0.000 0.424 180 T N -0.096 114.441 114.554 -0.029 0.000 2.932 180 T HA 0.769 5.120 4.350 0.001 0.000 0.289 180 T C -0.629 174.054 174.700 -0.028 0.000 1.039 180 T CA -0.663 61.428 62.100 -0.016 0.000 1.024 180 T CB 1.606 70.472 68.868 -0.004 0.000 1.090 180 T HN 0.934 nan 8.240 nan 0.000 0.496 181 Q N 0.568 120.369 119.800 0.002 0.000 2.275 181 Q HA 0.594 4.934 4.340 0.001 0.000 0.266 181 Q C -1.580 174.444 176.000 0.040 0.000 1.002 181 Q CA -0.885 54.931 55.803 0.021 0.000 0.761 181 Q CB 1.725 30.517 28.738 0.090 0.000 1.255 181 Q HN 0.630 nan 8.270 nan 0.000 0.446 182 T N 1.985 116.562 114.554 0.039 0.000 2.879 182 T HA 0.368 4.718 4.350 0.001 0.000 0.290 182 T C -0.656 174.076 174.700 0.053 0.000 0.993 182 T CA -0.731 61.393 62.100 0.040 0.000 0.975 182 T CB 1.582 70.467 68.868 0.028 0.000 0.981 182 T HN 0.564 nan 8.240 nan 0.000 0.439 183 R N 2.692 123.225 120.500 0.054 0.000 2.449 183 R HA 0.178 4.519 4.340 0.001 0.000 0.296 183 R C -0.450 175.883 176.300 0.055 0.000 1.047 183 R CA 0.267 56.403 56.100 0.059 0.000 1.018 183 R CB 0.363 30.695 30.300 0.053 0.000 0.962 183 R HN 0.624 nan 8.270 nan 0.000 0.428 184 Q N 2.600 122.439 119.800 0.065 0.000 2.365 184 Q HA 0.407 4.747 4.340 0.001 0.000 0.269 184 Q C -1.304 174.735 176.000 0.065 0.000 1.061 184 Q CA -1.026 54.814 55.803 0.062 0.000 0.816 184 Q CB 3.063 31.841 28.738 0.068 0.000 1.325 184 Q HN 0.352 nan 8.270 nan 0.000 0.446 185 V N 2.829 122.775 119.914 0.052 0.000 2.417 185 V HA 0.331 4.452 4.120 0.001 0.000 0.291 185 V C -0.406 175.703 176.094 0.026 0.000 1.024 185 V CA -0.688 61.631 62.300 0.031 0.000 0.861 185 V CB 1.503 33.348 31.823 0.037 0.000 0.985 185 V HN 0.666 nan 8.190 nan 0.000 0.436 186 Q N 3.306 123.086 119.800 -0.034 0.000 2.348 186 Q HA 0.593 4.933 4.340 0.001 0.000 0.271 186 Q C -1.116 174.710 176.000 -0.291 0.000 1.067 186 Q CA -0.643 55.090 55.803 -0.117 0.000 0.839 186 Q CB 2.928 31.586 28.738 -0.133 0.000 1.354 186 Q HN 0.750 nan 8.270 nan 0.000 0.447 187 H N 0.979 119.853 119.070 -0.327 0.000 2.589 187 H HA 0.440 4.997 4.556 0.001 0.000 0.351 187 H C -1.026 174.011 175.328 -0.485 0.000 1.074 187 H CA -0.343 55.569 56.048 -0.227 0.000 1.203 187 H CB 1.380 31.076 29.762 -0.109 0.000 1.558 187 H HN 0.518 nan 8.280 nan 0.000 0.522 188 Y N -0.011 120.336 120.300 0.077 0.000 2.524 188 Y HA 0.061 4.611 4.550 0.001 0.000 0.344 188 Y C 1.399 177.312 175.900 0.021 0.000 1.012 188 Y CA -0.773 57.325 58.100 -0.003 0.000 1.068 188 Y CB 1.871 40.256 38.460 -0.124 0.000 1.249 188 Y HN 0.606 nan 8.280 nan 0.000 0.468 189 S N -1.589 114.203 115.700 0.153 0.000 2.527 189 S HA -0.119 4.352 4.470 0.001 0.000 0.222 189 S C 1.690 176.334 174.600 0.074 0.000 0.985 189 S CA 0.460 58.715 58.200 0.091 0.000 0.921 189 S CB -1.086 62.148 63.200 0.056 0.000 0.772 189 S HN 0.899 nan 8.310 nan 0.000 0.529 190 C N 0.507 119.846 119.300 0.066 0.000 2.410 190 C HA 0.225 4.686 4.460 0.001 0.000 0.281 190 C C 1.019 176.040 174.990 0.052 0.000 1.318 190 C CA -1.029 58.004 59.018 0.026 0.000 1.776 190 C CB -2.187 25.530 27.740 -0.039 0.000 1.942 190 C HN 0.633 nan 8.230 nan 0.000 0.508 191 C N 0.482 119.841 119.300 0.099 0.000 2.686 191 C HA 0.518 4.978 4.460 0.001 0.000 0.318 191 C C -1.371 173.711 174.990 0.153 0.000 1.160 191 C CA -0.500 58.601 59.018 0.138 0.000 1.396 191 C CB 1.763 29.628 27.740 0.209 0.000 1.924 191 C HN 0.330 nan 8.230 nan 0.000 0.471 192 P HA 0.026 nan 4.420 nan 0.000 0.245 192 P C 0.160 177.521 177.300 0.101 0.000 1.203 192 P CA 0.995 64.177 63.100 0.137 0.000 0.792 192 P CB 0.309 32.093 31.700 0.139 0.000 0.997 193 E N 1.936 122.143 120.200 0.012 0.000 2.283 193 E HA 0.349 4.700 4.350 0.001 0.000 0.271 193 E C -2.645 173.664 176.600 -0.485 0.000 1.031 193 E CA -2.678 53.492 56.400 -0.384 0.000 0.868 193 E CB 0.779 30.183 29.700 -0.494 0.000 1.094 193 E HN 0.071 nan 8.360 nan 0.000 0.401 194 P HA 0.251 nan 4.420 nan 0.000 0.279 194 P C -1.285 175.636 177.300 -0.630 0.000 1.252 194 P CA -0.383 62.320 63.100 -0.663 0.000 0.811 194 P CB 0.410 31.748 31.700 -0.603 0.000 1.035 195 Y N 0.604 120.755 120.300 -0.250 0.000 2.425 195 Y HA 0.443 4.993 4.550 0.000 0.000 0.344 195 Y C 0.349 176.241 175.900 -0.013 0.000 0.969 195 Y CA -0.872 57.191 58.100 -0.063 0.000 1.052 195 Y CB 1.865 40.373 38.460 0.080 0.000 1.215 195 Y HN 0.100 nan 8.280 nan 0.000 0.451 196 I N 2.938 123.607 120.570 0.165 0.000 2.509 196 I HA 0.421 4.591 4.170 0.001 0.000 0.293 196 I C -0.897 175.338 176.117 0.197 0.000 1.020 196 I CA -0.923 60.455 61.300 0.129 0.000 1.088 196 I CB 1.496 39.538 38.000 0.071 0.000 1.267 196 I HN 0.746 nan 8.210 nan 0.000 0.430 197 D N 3.546 124.044 120.400 0.164 0.000 2.610 197 D HA 0.606 5.246 4.640 0.001 0.000 0.271 197 D C -1.308 175.055 176.300 0.105 0.000 1.174 197 D CA -0.631 53.450 54.000 0.135 0.000 0.949 197 D CB 2.050 42.929 40.800 0.132 0.000 1.430 197 D HN 0.118 nan 8.370 nan 0.000 0.467 198 V N 0.945 120.925 119.914 0.111 0.000 2.384 198 V HA 0.448 4.569 4.120 0.001 0.000 0.287 198 V C -0.671 175.485 176.094 0.104 0.000 1.020 198 V CA -0.781 61.593 62.300 0.123 0.000 0.850 198 V CB 1.112 33.041 31.823 0.177 0.000 0.987 198 V HN 0.616 nan 8.190 nan 0.000 0.436 199 N N 4.167 122.899 118.700 0.054 0.000 2.439 199 N HA 0.356 5.096 4.740 0.001 0.000 0.249 199 N C -0.902 174.588 175.510 -0.033 0.000 1.003 199 N CA -0.414 52.640 53.050 0.006 0.000 0.942 199 N CB 1.268 39.762 38.487 0.012 0.000 1.115 199 N HN 0.588 nan 8.380 nan 0.000 0.505 200 L N 5.123 126.285 121.223 -0.101 0.000 2.260 200 L HA 0.492 4.832 4.340 0.001 0.000 0.289 200 L C -1.222 175.556 176.870 -0.153 0.000 1.057 200 L CA -0.340 54.377 54.840 -0.205 0.000 0.811 200 L CB 0.730 42.534 42.059 -0.426 0.000 1.184 200 L HN 0.272 nan 8.230 nan 0.000 0.429 201 V N 6.170 126.030 119.914 -0.091 0.000 2.409 201 V HA 0.522 4.642 4.120 0.001 0.000 0.291 201 V C -0.407 175.681 176.094 -0.010 0.000 1.020 201 V CA -0.643 61.640 62.300 -0.028 0.000 0.848 201 V CB 1.788 33.611 31.823 -0.001 0.000 0.990 201 V HN 0.509 nan 8.190 nan 0.000 0.430 202 V N 5.103 125.044 119.914 0.045 0.000 2.448 202 V HA 0.505 4.625 4.120 0.001 0.000 0.295 202 V C -0.084 176.147 176.094 0.229 0.000 1.025 202 V CA -0.904 61.447 62.300 0.084 0.000 0.859 202 V CB 1.944 33.782 31.823 0.025 0.000 0.988 202 V HN 0.740 nan 8.190 nan 0.000 0.431 203 K N 5.114 125.627 120.400 0.188 0.000 2.307 203 K HA 0.700 5.021 4.320 0.001 0.000 0.263 203 K C -1.193 175.563 176.600 0.260 0.000 0.973 203 K CA -0.291 56.107 56.287 0.184 0.000 0.846 203 K CB 1.850 34.387 32.500 0.062 0.000 1.100 203 K HN 0.681 nan 8.250 nan 0.000 0.438 204 F N 0.391 120.337 119.950 -0.007 0.000 2.662 204 F HA 0.657 5.185 4.527 0.001 0.000 0.312 204 F C -0.892 174.947 175.800 0.065 0.000 1.113 204 F CA -1.361 56.650 58.000 0.018 0.000 0.951 204 F CB 1.340 40.351 39.000 0.019 0.000 1.344 204 F HN 0.441 nan 8.300 nan 0.000 0.462 205 R N -0.017 120.588 120.500 0.175 0.000 2.781 205 R HA 0.477 4.818 4.340 0.001 0.000 0.269 205 R C -1.617 174.853 176.300 0.283 0.000 1.025 205 R CA -1.083 55.084 56.100 0.112 0.000 0.914 205 R CB 1.607 31.917 30.300 0.017 0.000 1.236 205 R HN 0.756 nan 8.270 nan 0.000 0.465 206 E N 1.489 121.805 120.200 0.193 0.000 2.452 206 E HA -0.004 4.347 4.350 0.001 0.000 0.261 206 E C -0.405 176.190 176.600 -0.007 0.000 0.987 206 E CA 0.114 56.529 56.400 0.025 0.000 0.926 206 E CB 0.749 30.441 29.700 -0.014 0.000 0.934 206 E HN 0.204 nan 8.360 nan 0.000 0.452 207 R N 2.658 123.118 120.500 -0.066 0.000 2.590 207 R HA 0.062 4.402 4.340 0.001 0.000 0.274 207 R C 0.422 176.698 176.300 -0.040 0.000 1.061 207 R CA -0.004 56.074 56.100 -0.036 0.000 1.081 207 R CB 0.535 30.803 30.300 -0.053 0.000 0.984 207 R HN 0.435 nan 8.270 nan 0.000 0.448 208 R N 0.000 120.486 120.500 -0.023 0.000 2.786 208 R HA 0.000 4.340 4.340 0.001 0.000 0.208 208 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 208 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535