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 2r3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AXXXXXXXXX HEVVTLWYRA PEILLGXKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.158 0.000 0.988 1 M CB 0.000 32.348 32.600 -0.420 0.000 1.302 2 E N -0.346 119.820 120.200 -0.057 0.000 2.515 2 E HA -0.033 4.320 4.350 0.006 0.000 0.201 2 E C 0.436 176.978 176.600 -0.098 0.000 1.071 2 E CA 0.807 57.170 56.400 -0.061 0.000 0.880 2 E CB -0.558 29.107 29.700 -0.058 0.000 0.828 2 E HN 0.549 nan 8.360 nan 0.000 0.540 3 N N 0.009 118.620 118.700 -0.148 0.000 2.383 3 N HA 0.097 4.841 4.740 0.006 0.000 0.192 3 N C -0.840 174.246 175.510 -0.706 0.000 1.141 3 N CA 0.275 53.086 53.050 -0.398 0.000 0.851 3 N CB 0.165 38.350 38.487 -0.503 0.000 0.976 3 N HN 0.069 nan 8.380 nan 0.000 0.465 4 F N 0.104 119.995 119.950 -0.099 0.000 2.588 4 F HA 0.300 4.830 4.527 0.006 0.000 0.310 4 F C 0.135 175.884 175.800 -0.084 0.000 1.082 4 F CA -1.000 56.946 58.000 -0.089 0.000 0.929 4 F CB 1.858 40.796 39.000 -0.103 0.000 1.254 4 F HN -0.265 nan 8.300 nan 0.000 0.455 5 Q N 3.573 123.448 119.800 0.125 0.000 2.348 5 Q HA 0.347 4.691 4.340 0.006 0.000 0.265 5 Q C -1.078 174.960 176.000 0.064 0.000 0.998 5 Q CA -0.803 55.032 55.803 0.055 0.000 0.831 5 Q CB 1.261 30.012 28.738 0.020 0.000 1.251 5 Q HN 0.607 nan 8.270 nan 0.000 0.456 6 K N 2.617 123.036 120.400 0.031 0.000 2.416 6 K HA 0.071 4.394 4.320 0.006 0.000 0.283 6 K C 0.395 177.056 176.600 0.102 0.000 1.037 6 K CA -0.188 56.136 56.287 0.061 0.000 0.995 6 K CB 1.125 33.592 32.500 -0.054 0.000 0.938 6 K HN 0.517 nan 8.250 nan 0.000 0.475 7 V N 2.610 122.594 119.914 0.117 0.000 2.581 7 V HA -0.021 4.102 4.120 0.006 0.000 0.240 7 V C 0.336 176.486 176.094 0.095 0.000 1.054 7 V CA 0.909 63.248 62.300 0.065 0.000 1.076 7 V CB -0.224 31.592 31.823 -0.012 0.000 0.748 7 V HN 0.957 nan 8.190 nan 0.000 0.474 8 E N -0.315 119.961 120.200 0.126 0.000 2.389 8 E HA 0.248 4.601 4.350 0.006 0.000 0.281 8 E C -1.203 175.296 176.600 -0.167 0.000 1.072 8 E CA -0.807 55.620 56.400 0.045 0.000 0.845 8 E CB 1.449 31.152 29.700 0.004 0.000 1.239 8 E HN 0.077 nan 8.360 nan 0.000 0.434 9 K N 2.474 122.612 120.400 -0.437 0.000 2.298 9 K HA 0.264 4.587 4.320 0.006 0.000 0.280 9 K C 0.714 177.138 176.600 -0.294 0.000 1.032 9 K CA -0.185 55.652 56.287 -0.750 0.000 0.958 9 K CB 0.438 32.540 32.500 -0.664 0.000 0.978 9 K HN 0.581 nan 8.250 nan 0.000 0.472 10 I N 0.582 121.026 120.570 -0.211 0.000 3.856 10 I HA 0.443 4.616 4.170 0.006 0.000 0.330 10 I C 0.235 176.315 176.117 -0.063 0.000 1.546 10 I CA -0.489 60.772 61.300 -0.065 0.000 1.132 10 I CB 0.466 38.494 38.000 0.046 0.000 1.157 10 I HN 0.739 nan 8.210 nan 0.000 0.440 11 G N 1.847 110.587 108.800 -0.101 0.000 2.369 11 G HA2 0.104 4.068 3.960 0.006 0.000 0.307 11 G HA3 0.104 4.068 3.960 0.006 0.000 0.307 11 G C -1.713 173.147 174.900 -0.068 0.000 1.327 11 G CA -0.779 44.279 45.100 -0.070 0.000 0.963 11 G HN 0.398 nan 8.290 nan 0.000 0.590 12 E N 0.178 120.351 120.200 -0.045 0.000 2.518 12 E HA 0.519 4.873 4.350 0.006 0.000 0.240 12 E C 0.661 177.248 176.600 -0.022 0.000 0.996 12 E CA -0.538 55.846 56.400 -0.026 0.000 0.768 12 E CB 1.517 31.200 29.700 -0.030 0.000 1.329 12 E HN 0.927 nan 8.360 nan 0.000 0.408 13 G N 1.288 110.092 108.800 0.006 0.000 2.712 13 G HA2 -0.002 3.961 3.960 0.006 0.000 0.258 13 G HA3 -0.002 3.961 3.960 0.006 0.000 0.258 13 G C 0.759 175.638 174.900 -0.035 0.000 1.241 13 G CA -0.271 44.838 45.100 0.015 0.000 0.923 13 G HN 0.388 nan 8.290 nan 0.000 0.548 14 T N -0.814 113.673 114.554 -0.112 0.000 3.160 14 T HA 0.048 4.401 4.350 0.006 0.000 0.257 14 T C 0.811 175.179 174.700 -0.553 0.000 1.147 14 T CA 1.052 62.944 62.100 -0.345 0.000 1.064 14 T CB -0.204 68.372 68.868 -0.486 0.000 0.949 14 T HN 0.514 nan 8.240 nan 0.000 0.526 15 Y N 0.540 120.838 120.300 -0.003 0.000 2.448 15 Y HA 0.531 5.085 4.550 0.006 0.000 0.257 15 Y C 1.356 177.254 175.900 -0.002 0.000 1.089 15 Y CA -0.487 57.611 58.100 -0.003 0.000 1.245 15 Y CB 1.156 39.616 38.460 0.000 0.000 1.282 15 Y HN 0.358 nan 8.280 nan 0.000 0.529 16 G N -0.401 108.474 108.800 0.124 0.000 2.359 16 G HA2 0.195 4.159 3.960 0.006 0.000 0.293 16 G HA3 0.195 4.159 3.960 0.006 0.000 0.293 16 G C -1.795 173.166 174.900 0.102 0.000 1.300 16 G CA -0.757 44.399 45.100 0.093 0.000 0.888 16 G HN -0.099 nan 8.290 nan 0.000 0.541 17 V N -0.506 119.484 119.914 0.128 0.000 2.843 17 V HA 0.484 4.607 4.120 0.006 0.000 0.305 17 V C 0.267 176.484 176.094 0.206 0.000 1.065 17 V CA 0.023 62.418 62.300 0.159 0.000 1.116 17 V CB 1.189 33.190 31.823 0.297 0.000 0.968 17 V HN 0.883 nan 8.190 nan 0.000 0.487 18 V N 7.306 127.283 119.914 0.105 0.000 2.448 18 V HA 0.468 4.592 4.120 0.006 0.000 0.295 18 V C -1.002 175.122 176.094 0.051 0.000 1.025 18 V CA -0.619 61.760 62.300 0.132 0.000 0.859 18 V CB 1.454 33.317 31.823 0.067 0.000 0.988 18 V HN 0.792 nan 8.190 nan 0.000 0.431 19 Y N 2.732 123.074 120.300 0.070 0.000 2.393 19 Y HA 0.453 5.005 4.550 0.005 0.000 0.341 19 Y C 0.351 176.274 175.900 0.038 0.000 0.988 19 Y CA -0.827 57.303 58.100 0.049 0.000 1.078 19 Y CB 1.878 40.359 38.460 0.035 0.000 1.203 19 Y HN 0.527 nan 8.280 nan 0.000 0.453 20 K N 2.523 122.992 120.400 0.117 0.000 2.322 20 K HA 0.713 5.037 4.320 0.006 0.000 0.283 20 K C -0.973 175.630 176.600 0.006 0.000 1.042 20 K CA -0.027 56.239 56.287 -0.034 0.000 0.958 20 K CB 0.344 32.720 32.500 -0.206 0.000 0.984 20 K HN 0.802 nan 8.250 nan 0.000 0.473 21 A N 4.118 126.913 122.820 -0.041 0.000 2.594 21 A HA 0.546 4.870 4.320 0.006 0.000 0.291 21 A C -1.441 176.171 177.584 0.047 0.000 1.105 21 A CA -0.901 51.157 52.037 0.034 0.000 0.694 21 A CB 1.541 20.576 19.000 0.059 0.000 1.291 21 A HN 0.813 nan 8.150 nan 0.000 0.410 22 R N 1.138 121.702 120.500 0.107 0.000 2.494 22 R HA 0.297 4.640 4.340 0.006 0.000 0.305 22 R C -0.897 175.485 176.300 0.136 0.000 0.959 22 R CA -0.700 55.454 56.100 0.090 0.000 0.864 22 R CB 1.014 31.324 30.300 0.016 0.000 1.159 22 R HN 0.809 nan 8.270 nan 0.000 0.446 23 N N 3.681 122.430 118.700 0.082 0.000 2.416 23 N HA -0.036 4.707 4.740 0.006 0.000 0.271 23 N C 0.131 175.523 175.510 -0.197 0.000 1.245 23 N CA 0.526 53.455 53.050 -0.202 0.000 0.940 23 N CB 0.863 39.261 38.487 -0.148 0.000 1.175 23 N HN 0.612 nan 8.380 nan 0.000 0.483 24 K N 2.919 123.169 120.400 -0.250 0.000 2.362 24 K HA -0.116 4.208 4.320 0.006 0.000 0.202 24 K C 1.301 177.813 176.600 -0.146 0.000 1.045 24 K CA 0.819 57.011 56.287 -0.159 0.000 0.936 24 K CB 0.375 32.782 32.500 -0.155 0.000 0.747 24 K HN 0.544 nan 8.250 nan 0.000 0.467 25 L N -0.133 120.976 121.223 -0.190 0.000 2.129 25 L HA -0.090 4.254 4.340 0.006 0.000 0.200 25 L C 2.565 179.379 176.870 -0.094 0.000 1.159 25 L CA 1.602 56.359 54.840 -0.139 0.000 0.795 25 L CB -0.902 41.061 42.059 -0.160 0.000 0.951 25 L HN 0.257 nan 8.230 nan 0.000 0.463 26 T N -2.714 111.786 114.554 -0.090 0.000 3.051 26 T HA 0.012 4.366 4.350 0.006 0.000 0.269 26 T C 1.384 176.065 174.700 -0.032 0.000 1.127 26 T CA 0.829 62.900 62.100 -0.049 0.000 1.107 26 T CB -0.037 68.811 68.868 -0.034 0.000 0.898 26 T HN 0.675 nan 8.240 nan 0.000 0.517 27 G N 0.989 109.765 108.800 -0.040 0.000 2.179 27 G HA2 -0.297 3.667 3.960 0.006 0.000 0.260 27 G HA3 -0.297 3.667 3.960 0.006 0.000 0.260 27 G C -0.122 174.779 174.900 0.001 0.000 0.977 27 G CA 0.271 45.359 45.100 -0.021 0.000 0.641 27 G HN 0.826 nan 8.290 nan 0.000 0.533 28 E N 0.089 120.296 120.200 0.013 0.000 2.442 28 E HA 0.340 4.694 4.350 0.006 0.000 0.262 28 E C 0.141 176.772 176.600 0.052 0.000 1.004 28 E CA -0.096 56.329 56.400 0.042 0.000 0.928 28 E CB 0.569 30.306 29.700 0.062 0.000 0.937 28 E HN 0.146 nan 8.360 nan 0.000 0.446 29 V N 5.881 125.818 119.914 0.037 0.000 2.394 29 V HA 0.342 4.465 4.120 0.006 0.000 0.282 29 V C 0.036 176.142 176.094 0.019 0.000 1.031 29 V CA -0.314 61.967 62.300 -0.031 0.000 0.881 29 V CB 1.042 32.790 31.823 -0.125 0.000 0.982 29 V HN 0.550 nan 8.190 nan 0.000 0.451 30 V N 2.453 122.376 119.914 0.015 0.000 3.167 30 V HA 1.031 5.155 4.120 0.006 0.000 0.310 30 V C -0.232 175.933 176.094 0.119 0.000 1.207 30 V CA -1.059 61.312 62.300 0.117 0.000 1.059 30 V CB 2.051 33.944 31.823 0.116 0.000 1.079 30 V HN 0.964 nan 8.190 nan 0.000 0.446 31 A N 1.758 124.720 122.820 0.237 0.000 2.288 31 A HA 0.832 5.156 4.320 0.006 0.000 0.320 31 A C -0.721 176.982 177.584 0.199 0.000 1.217 31 A CA -0.588 51.608 52.037 0.264 0.000 0.840 31 A CB 0.608 19.796 19.000 0.313 0.000 1.179 31 A HN 0.931 nan 8.150 nan 0.000 0.504 32 L N 2.683 123.991 121.223 0.143 0.000 2.298 32 L HA 0.447 4.790 4.340 0.006 0.000 0.284 32 L C 0.059 177.050 176.870 0.202 0.000 1.013 32 L CA -0.422 54.463 54.840 0.076 0.000 0.824 32 L CB 1.680 43.705 42.059 -0.057 0.000 1.221 32 L HN 0.796 nan 8.230 nan 0.000 0.418 33 K N 4.678 125.211 120.400 0.221 0.000 2.235 33 K HA 0.308 4.632 4.320 0.006 0.000 0.266 33 K C -0.687 175.993 176.600 0.134 0.000 0.980 33 K CA -0.702 55.716 56.287 0.218 0.000 0.849 33 K CB 1.394 34.067 32.500 0.287 0.000 1.098 33 K HN 0.347 nan 8.250 nan 0.000 0.445 34 K N 6.667 127.120 120.400 0.089 0.000 2.281 34 K HA 0.210 4.534 4.320 0.006 0.000 0.272 34 K C -0.472 176.074 176.600 -0.091 0.000 1.048 34 K CA -0.700 55.509 56.287 -0.130 0.000 0.898 34 K CB 0.576 33.030 32.500 -0.076 0.000 1.128 34 K HN 0.547 nan 8.250 nan 0.000 0.460 35 I N 3.727 124.201 120.570 -0.160 0.000 2.371 35 I HA 0.355 4.528 4.170 0.006 0.000 0.290 35 I C 0.845 176.929 176.117 -0.056 0.000 1.028 35 I CA 0.420 61.683 61.300 -0.061 0.000 1.345 35 I CB 0.210 38.148 38.000 -0.103 0.000 1.407 35 I HN 0.873 nan 8.210 nan 0.000 0.501 45 P HA 0.312 nan 4.420 nan 0.000 0.271 45 P C 0.968 178.255 177.300 -0.021 0.000 1.216 45 P CA -0.024 63.073 63.100 -0.005 0.000 0.771 45 P CB 0.980 32.676 31.700 -0.007 0.000 0.864 46 S N 1.241 116.940 115.700 -0.002 0.000 2.374 46 S HA -0.239 4.235 4.470 0.006 0.000 0.227 46 S C 1.827 176.416 174.600 -0.019 0.000 1.037 46 S CA 2.034 60.231 58.200 -0.005 0.000 1.024 46 S CB -1.560 61.645 63.200 0.008 0.000 0.861 46 S HN 0.747 nan 8.310 nan 0.000 0.456 47 T N 1.659 116.205 114.554 -0.013 0.000 2.665 47 T HA -0.125 4.228 4.350 0.006 0.000 0.268 47 T C 1.973 176.657 174.700 -0.028 0.000 1.035 47 T CA 1.411 63.503 62.100 -0.014 0.000 1.151 47 T CB -0.954 67.911 68.868 -0.004 0.000 0.862 47 T HN 0.494 nan 8.240 nan 0.000 0.438 48 A N 2.218 125.013 122.820 -0.043 0.000 1.865 48 A HA 0.026 4.349 4.320 0.006 0.000 0.217 48 A C 2.501 180.031 177.584 -0.090 0.000 1.191 48 A CA 1.664 53.660 52.037 -0.068 0.000 0.623 48 A CB -0.818 18.131 19.000 -0.086 0.000 0.826 48 A HN 0.497 nan 8.150 nan 0.000 0.444 49 I N 0.063 120.568 120.570 -0.108 0.000 2.208 49 I HA -0.260 3.913 4.170 0.006 0.000 0.245 49 I C 2.628 178.706 176.117 -0.065 0.000 1.097 49 I CA 1.678 62.909 61.300 -0.114 0.000 1.363 49 I CB -1.341 36.591 38.000 -0.115 0.000 1.051 49 I HN 0.409 nan 8.210 nan 0.000 0.413 50 R N 0.461 120.935 120.500 -0.042 0.000 2.066 50 R HA -0.196 4.148 4.340 0.006 0.000 0.232 50 R C 2.169 178.452 176.300 -0.028 0.000 1.131 50 R CA 1.356 57.440 56.100 -0.027 0.000 0.955 50 R CB -0.492 29.799 30.300 -0.016 0.000 0.851 50 R HN 0.286 nan 8.270 nan 0.000 0.432 51 E N 1.367 121.550 120.200 -0.028 0.000 2.051 51 E HA -0.157 4.196 4.350 0.006 0.000 0.192 51 E C 1.853 178.436 176.600 -0.028 0.000 0.991 51 E CA 1.079 57.466 56.400 -0.022 0.000 0.799 51 E CB -0.134 29.555 29.700 -0.017 0.000 0.748 51 E HN 0.075 nan 8.360 nan 0.000 0.449 52 I N 0.555 121.096 120.570 -0.048 0.000 2.286 52 I HA -0.187 3.986 4.170 0.006 0.000 0.248 52 I C 2.170 178.258 176.117 -0.047 0.000 1.115 52 I CA 1.172 62.439 61.300 -0.055 0.000 1.392 52 I CB -1.128 36.819 38.000 -0.088 0.000 1.065 52 I HN 0.080 nan 8.210 nan 0.000 0.418 53 S N 0.672 116.344 115.700 -0.045 0.000 2.400 53 S HA -0.122 4.351 4.470 0.006 0.000 0.232 53 S C 2.055 176.637 174.600 -0.030 0.000 1.025 53 S CA 0.986 59.164 58.200 -0.037 0.000 0.993 53 S CB -0.232 62.950 63.200 -0.030 0.000 0.808 53 S HN 0.390 nan 8.310 nan 0.000 0.478 54 L N 0.914 122.120 121.223 -0.027 0.000 2.141 54 L HA -0.045 4.298 4.340 0.006 0.000 0.209 54 L C 2.099 178.951 176.870 -0.029 0.000 1.094 54 L CA 0.839 55.661 54.840 -0.030 0.000 0.763 54 L CB -0.487 41.555 42.059 -0.027 0.000 0.908 54 L HN 0.300 nan 8.230 nan 0.000 0.437 55 L N -0.291 120.924 121.223 -0.013 0.000 2.191 55 L HA -0.233 4.111 4.340 0.006 0.000 0.212 55 L C 2.495 179.373 176.870 0.013 0.000 1.103 55 L CA 1.205 56.052 54.840 0.012 0.000 0.769 55 L CB -0.461 41.620 42.059 0.037 0.000 0.908 55 L HN 0.260 nan 8.230 nan 0.000 0.438 56 K N 0.059 120.452 120.400 -0.012 0.000 2.360 56 K HA -0.162 4.162 4.320 0.006 0.000 0.201 56 K C 1.596 178.194 176.600 -0.002 0.000 1.046 56 K CA 0.992 57.269 56.287 -0.016 0.000 0.945 56 K CB 0.142 32.621 32.500 -0.034 0.000 0.750 56 K HN 0.405 nan 8.250 nan 0.000 0.464 57 E N -0.103 120.090 120.200 -0.010 0.000 2.415 57 E HA -0.035 4.319 4.350 0.006 0.000 0.197 57 E C -0.239 176.365 176.600 0.007 0.000 1.007 57 E CA -0.134 56.259 56.400 -0.013 0.000 0.890 57 E CB 0.361 30.036 29.700 -0.041 0.000 0.891 57 E HN -0.002 nan 8.360 nan 0.000 0.496 58 L N 2.985 124.220 121.223 0.021 0.000 2.382 58 L HA 0.097 4.441 4.340 0.006 0.000 0.259 58 L C -0.917 176.094 176.870 0.236 0.000 1.291 58 L CA 0.175 55.086 54.840 0.119 0.000 1.176 58 L CB -0.501 41.583 42.059 0.043 0.000 1.373 58 L HN -0.100 nan 8.230 nan 0.000 0.426 59 N N 2.701 121.521 118.700 0.199 0.000 2.421 59 N HA 0.392 5.135 4.740 0.006 0.000 0.285 59 N C -1.079 174.303 175.510 -0.213 0.000 1.027 59 N CA -0.446 52.626 53.050 0.036 0.000 0.918 59 N CB 1.511 40.003 38.487 0.009 0.000 1.152 59 N HN 0.557 nan 8.380 nan 0.000 0.485 60 H N 0.636 119.477 119.070 -0.380 0.000 3.094 60 H HA 0.272 4.831 4.556 0.006 0.000 0.346 60 H C -2.254 172.898 175.328 -0.294 0.000 1.238 60 H CA -0.989 54.703 56.048 -0.593 0.000 1.209 60 H CB 1.901 31.012 29.762 -1.084 0.000 1.911 60 H HN 0.216 nan 8.280 nan 0.000 0.540 61 P HA 0.005 nan 4.420 nan 0.000 0.225 61 P C -0.270 177.003 177.300 -0.046 0.000 1.148 61 P CA 1.078 64.021 63.100 -0.262 0.000 0.779 61 P CB 0.199 31.704 31.700 -0.325 0.000 0.780 62 N N -0.983 117.854 118.700 0.228 0.000 2.273 62 N HA 0.131 4.874 4.740 0.006 0.000 0.231 62 N C -0.501 175.067 175.510 0.097 0.000 1.134 62 N CA -0.050 53.086 53.050 0.144 0.000 0.856 62 N CB 0.361 38.916 38.487 0.114 0.000 1.068 62 N HN 0.007 nan 8.380 nan 0.000 0.510 63 I N 1.313 121.942 120.570 0.098 0.000 2.466 63 I HA 0.244 4.418 4.170 0.006 0.000 0.289 63 I C 0.097 176.266 176.117 0.085 0.000 1.026 63 I CA -1.026 60.333 61.300 0.097 0.000 1.078 63 I CB 1.650 39.704 38.000 0.090 0.000 1.249 63 I HN -0.241 nan 8.210 nan 0.000 0.429 64 V N 6.269 126.230 119.914 0.078 0.000 2.557 64 V HA -0.054 4.070 4.120 0.006 0.000 0.301 64 V C 0.978 177.185 176.094 0.188 0.000 1.026 64 V CA -0.073 62.270 62.300 0.073 0.000 1.137 64 V CB 0.039 31.842 31.823 -0.033 0.000 0.917 64 V HN 0.678 nan 8.190 nan 0.000 0.484 65 K N 4.528 125.032 120.400 0.174 0.000 2.412 65 K HA 0.181 4.505 4.320 0.006 0.000 0.281 65 K C -0.470 176.290 176.600 0.266 0.000 1.027 65 K CA -0.692 55.701 56.287 0.176 0.000 0.989 65 K CB 0.542 33.100 32.500 0.097 0.000 0.935 65 K HN 0.509 nan 8.250 nan 0.000 0.475 66 L N 7.277 128.601 121.223 0.168 0.000 2.282 66 L HA 0.145 4.488 4.340 0.006 0.000 0.287 66 L C 0.470 177.270 176.870 -0.117 0.000 1.075 66 L CA 0.250 55.026 54.840 -0.105 0.000 0.839 66 L CB 0.338 42.307 42.059 -0.150 0.000 1.219 66 L HN 0.840 nan 8.230 nan 0.000 0.434 67 L N 2.764 123.911 121.223 -0.127 0.000 1.988 67 L HA 0.092 4.435 4.340 0.006 0.000 0.207 67 L C 0.344 177.174 176.870 -0.066 0.000 1.071 67 L CA 0.999 55.808 54.840 -0.052 0.000 0.744 67 L CB -0.146 41.912 42.059 -0.001 0.000 0.893 67 L HN 0.604 nan 8.230 nan 0.000 0.433 68 D N -1.828 118.503 120.400 -0.115 0.000 2.661 68 D HA 0.363 5.006 4.640 0.006 0.000 0.228 68 D C -1.339 174.891 176.300 -0.117 0.000 1.210 68 D CA -0.255 53.700 54.000 -0.073 0.000 0.826 68 D CB 3.629 44.433 40.800 0.007 0.000 1.542 68 D HN -0.346 nan 8.370 nan 0.000 0.447 69 V N 2.465 122.339 119.914 -0.067 0.000 2.350 69 V HA 0.424 4.548 4.120 0.006 0.000 0.285 69 V C 0.064 176.171 176.094 0.023 0.000 1.014 69 V CA -0.554 61.712 62.300 -0.056 0.000 0.831 69 V CB 1.243 33.026 31.823 -0.066 0.000 1.000 69 V HN 0.349 nan 8.190 nan 0.000 0.433 70 I N 4.743 125.357 120.570 0.073 0.000 2.330 70 I HA 0.396 4.570 4.170 0.006 0.000 0.289 70 I C -0.550 175.712 176.117 0.242 0.000 1.001 70 I CA -0.554 60.835 61.300 0.147 0.000 1.193 70 I CB 1.075 39.165 38.000 0.150 0.000 1.345 70 I HN 0.568 nan 8.210 nan 0.000 0.461 71 H N 5.289 124.406 119.070 0.078 0.000 2.595 71 H HA 0.583 5.143 4.556 0.005 0.000 0.313 71 H C -1.210 174.165 175.328 0.078 0.000 1.023 71 H CA -0.460 55.630 56.048 0.070 0.000 1.218 71 H CB 1.083 30.863 29.762 0.030 0.000 1.403 71 H HN 0.560 nan 8.280 nan 0.000 0.477 72 T N 4.651 119.254 114.554 0.083 0.000 3.041 72 T HA 0.184 4.537 4.350 0.006 0.000 0.321 72 T C -0.480 174.221 174.700 0.001 0.000 1.184 72 T CA -0.953 61.134 62.100 -0.021 0.000 1.050 72 T CB 1.549 70.446 68.868 0.048 0.000 1.159 72 T HN 0.684 nan 8.240 nan 0.000 0.469 73 E N 1.869 122.032 120.200 -0.062 0.000 2.637 73 E HA -0.241 4.112 4.350 0.006 0.000 0.265 73 E C -0.159 176.432 176.600 -0.015 0.000 1.073 73 E CA 0.420 56.807 56.400 -0.021 0.000 0.778 73 E CB -1.337 28.384 29.700 0.034 0.000 1.362 73 E HN 0.819 nan 8.360 nan 0.000 0.413 74 N N -1.344 117.303 118.700 -0.089 0.000 2.828 74 N HA -0.150 4.594 4.740 0.006 0.000 0.248 74 N C -0.295 175.309 175.510 0.156 0.000 1.044 74 N CA 1.555 54.624 53.050 0.032 0.000 0.851 74 N CB -0.486 38.023 38.487 0.038 0.000 1.136 74 N HN 0.216 nan 8.380 nan 0.000 0.572 75 K N 0.647 121.131 120.400 0.140 0.000 2.123 75 K HA 0.546 4.870 4.320 0.006 0.000 0.259 75 K C -0.536 176.173 176.600 0.182 0.000 0.960 75 K CA -0.799 55.549 56.287 0.102 0.000 0.872 75 K CB 1.228 33.794 32.500 0.110 0.000 1.079 75 K HN 0.129 nan 8.250 nan 0.000 0.440 76 L N 4.320 125.493 121.223 -0.085 0.000 2.325 76 L HA 0.411 4.755 4.340 0.006 0.000 0.281 76 L C -1.678 175.016 176.870 -0.293 0.000 1.004 76 L CA -0.427 54.358 54.840 -0.092 0.000 0.823 76 L CB 0.703 42.668 42.059 -0.156 0.000 1.236 76 L HN 0.467 nan 8.230 nan 0.000 0.415 77 Y N 5.144 125.442 120.300 -0.005 0.000 2.376 77 Y HA 0.613 5.165 4.550 0.005 0.000 0.340 77 Y C -0.517 175.323 175.900 -0.099 0.000 0.965 77 Y CA -0.720 57.353 58.100 -0.046 0.000 1.078 77 Y CB 1.840 40.263 38.460 -0.062 0.000 1.193 77 Y HN 0.345 nan 8.280 nan 0.000 0.452 78 L N 4.537 125.765 121.223 0.009 0.000 2.313 78 L HA 0.620 4.964 4.340 0.006 0.000 0.283 78 L C -0.941 175.781 176.870 -0.246 0.000 1.013 78 L CA -1.140 53.588 54.840 -0.186 0.000 0.816 78 L CB 1.452 43.389 42.059 -0.202 0.000 1.236 78 L HN 0.320 nan 8.230 nan 0.000 0.419 79 V N 3.629 123.328 119.914 -0.359 0.000 2.347 79 V HA 0.429 4.553 4.120 0.006 0.000 0.280 79 V C -0.306 175.595 176.094 -0.323 0.000 1.021 79 V CA -0.289 61.853 62.300 -0.263 0.000 0.847 79 V CB 1.092 32.799 31.823 -0.193 0.000 0.990 79 V HN 0.392 nan 8.190 nan 0.000 0.444 80 F N 1.885 121.844 119.950 0.015 0.000 2.541 80 F HA 0.472 5.003 4.527 0.005 0.000 0.331 80 F C 0.703 176.543 175.800 0.067 0.000 1.057 80 F CA -0.984 57.040 58.000 0.041 0.000 0.975 80 F CB 1.248 40.274 39.000 0.043 0.000 1.246 80 F HN 0.599 nan 8.300 nan 0.000 0.484 81 E N 1.372 121.753 120.200 0.302 0.000 2.415 81 E HA 0.062 4.416 4.350 0.006 0.000 0.262 81 E C -1.461 175.272 176.600 0.223 0.000 1.038 81 E CA -0.284 56.242 56.400 0.210 0.000 0.921 81 E CB 0.678 30.464 29.700 0.143 0.000 0.950 81 E HN 0.463 nan 8.360 nan 0.000 0.438 82 F N 4.059 124.030 119.950 0.036 0.000 2.421 82 F HA 0.446 4.976 4.527 0.005 0.000 0.337 82 F C -1.468 174.291 175.800 -0.069 0.000 1.105 82 F CA -0.823 57.158 58.000 -0.031 0.000 1.049 82 F CB 0.778 39.733 39.000 -0.076 0.000 1.139 82 F HN 0.403 nan 8.300 nan 0.000 0.479 83 L N 6.032 126.697 121.223 -0.931 0.000 2.365 83 L HA 0.340 4.683 4.340 0.006 0.000 0.273 83 L C 0.432 176.617 176.870 -1.140 0.000 1.000 83 L CA -0.415 53.980 54.840 -0.741 0.000 0.819 83 L CB 1.873 43.718 42.059 -0.357 0.000 1.284 83 L HN 0.658 nan 8.230 nan 0.000 0.418 84 H N -0.255 118.422 119.070 -0.656 0.000 2.457 84 H HA 0.072 4.632 4.556 0.005 0.000 0.294 84 H C 0.184 175.365 175.328 -0.245 0.000 1.064 84 H CA 1.022 56.826 56.048 -0.407 0.000 1.330 84 H CB 0.326 30.029 29.762 -0.097 0.000 1.395 84 H HN 0.511 nan 8.280 nan 0.000 0.541 85 Q N 0.386 120.106 119.800 -0.132 0.000 2.456 85 Q HA 0.242 4.585 4.340 0.006 0.000 0.284 85 Q C -1.603 174.322 176.000 -0.126 0.000 1.061 85 Q CA -1.067 54.685 55.803 -0.085 0.000 0.799 85 Q CB 2.092 30.808 28.738 -0.037 0.000 1.445 85 Q HN 0.298 nan 8.270 nan 0.000 0.411 86 D N 0.618 120.973 120.400 -0.074 0.000 2.340 86 D HA 0.195 4.838 4.640 0.006 0.000 0.243 86 D C 0.374 176.663 176.300 -0.017 0.000 0.988 86 D CA -0.746 53.204 54.000 -0.083 0.000 0.959 86 D CB 0.982 41.735 40.800 -0.078 0.000 1.226 86 D HN 0.464 nan 8.370 nan 0.000 0.509 87 L N 0.613 121.814 121.223 -0.037 0.000 2.191 87 L HA -0.037 4.306 4.340 0.006 0.000 0.212 87 L C 2.024 178.963 176.870 0.115 0.000 1.103 87 L CA 1.701 56.577 54.840 0.059 0.000 0.769 87 L CB -0.585 41.469 42.059 -0.008 0.000 0.908 87 L HN 0.646 nan 8.230 nan 0.000 0.438 88 K N -0.043 120.388 120.400 0.051 0.000 2.026 88 K HA -0.281 4.042 4.320 0.006 0.000 0.208 88 K C 2.296 178.944 176.600 0.080 0.000 1.048 88 K CA 1.919 58.243 56.287 0.062 0.000 0.929 88 K CB -0.153 32.365 32.500 0.030 0.000 0.713 88 K HN 0.341 nan 8.250 nan 0.000 0.439 89 K N -0.252 120.196 120.400 0.080 0.000 2.097 89 K HA -0.180 4.143 4.320 0.006 0.000 0.206 89 K C 2.003 178.688 176.600 0.142 0.000 1.049 89 K CA 1.400 57.739 56.287 0.088 0.000 0.933 89 K CB -0.313 32.231 32.500 0.073 0.000 0.717 89 K HN 0.134 nan 8.250 nan 0.000 0.442 90 F N 1.296 121.257 119.950 0.017 0.000 2.146 90 F HA -0.030 4.500 4.527 0.005 0.000 0.298 90 F C 1.936 177.768 175.800 0.053 0.000 1.096 90 F CA 1.416 59.440 58.000 0.039 0.000 1.275 90 F CB -0.159 38.880 39.000 0.065 0.000 1.008 90 F HN -0.002 nan 8.300 nan 0.000 0.480 91 M N -0.215 119.405 119.600 0.032 0.000 2.159 91 M HA -0.217 4.267 4.480 0.006 0.000 0.263 91 M C 1.670 177.921 176.300 -0.082 0.000 1.063 91 M CA 1.716 56.977 55.300 -0.064 0.000 1.110 91 M CB -0.611 32.015 32.600 0.043 0.000 1.374 91 M HN 0.020 nan 8.290 nan 0.000 0.411 92 D N 0.476 120.863 120.400 -0.022 0.000 2.178 92 D HA -0.070 4.573 4.640 0.006 0.000 0.201 92 D C 1.859 178.129 176.300 -0.050 0.000 0.980 92 D CA 1.430 55.420 54.000 -0.017 0.000 0.842 92 D CB -0.056 40.753 40.800 0.016 0.000 0.948 92 D HN 0.334 nan 8.370 nan 0.000 0.472 93 A N -0.077 122.697 122.820 -0.077 0.000 2.067 93 A HA 0.006 4.329 4.320 0.006 0.000 0.217 93 A C 1.905 179.393 177.584 -0.160 0.000 1.156 93 A CA 0.744 52.729 52.037 -0.087 0.000 0.683 93 A CB 0.159 19.140 19.000 -0.031 0.000 0.808 93 A HN 0.084 nan 8.150 nan 0.000 0.455 94 S N -0.295 115.237 115.700 -0.280 0.000 2.574 94 S HA 0.430 4.903 4.470 0.006 0.000 0.242 94 S C 1.534 176.034 174.600 -0.166 0.000 0.982 94 S CA 0.253 58.284 58.200 -0.283 0.000 0.977 94 S CB 0.434 63.320 63.200 -0.524 0.000 0.814 94 S HN 0.674 nan 8.310 nan 0.000 0.464 95 A N 1.734 124.485 122.820 -0.115 0.000 1.972 95 A HA 0.012 4.336 4.320 0.006 0.000 0.219 95 A C 1.918 179.468 177.584 -0.057 0.000 1.169 95 A CA 1.015 53.008 52.037 -0.073 0.000 0.635 95 A CB -0.489 18.482 19.000 -0.049 0.000 0.810 95 A HN 0.503 nan 8.150 nan 0.000 0.446 96 L N -1.537 119.655 121.223 -0.052 0.000 2.027 96 L HA -0.103 4.241 4.340 0.006 0.000 0.206 96 L C 2.616 179.464 176.870 -0.038 0.000 1.074 96 L CA 2.017 56.834 54.840 -0.038 0.000 0.745 96 L CB -0.680 41.363 42.059 -0.028 0.000 0.898 96 L HN 0.485 nan 8.230 nan 0.000 0.433 97 T N -1.488 113.039 114.554 -0.043 0.000 2.985 97 T HA 0.342 4.695 4.350 0.006 0.000 0.254 97 T C 0.611 175.286 174.700 -0.043 0.000 1.021 97 T CA 0.571 62.649 62.100 -0.037 0.000 0.957 97 T CB 0.082 68.933 68.868 -0.029 0.000 1.047 97 T HN 0.581 nan 8.240 nan 0.000 0.511 98 G N 1.436 110.200 108.800 -0.061 0.000 2.758 98 G HA2 -0.149 3.814 3.960 0.006 0.000 0.686 98 G HA3 -0.149 3.814 3.960 0.006 0.000 0.686 98 G C -0.547 174.312 174.900 -0.068 0.000 1.389 98 G CA -0.544 44.519 45.100 -0.063 0.000 0.845 98 G HN 0.514 nan 8.290 nan 0.000 0.572 99 I N 2.294 122.827 120.570 -0.060 0.000 2.533 99 I HA 0.168 4.342 4.170 0.006 0.000 0.284 99 I C -1.494 174.629 176.117 0.011 0.000 1.109 99 I CA -1.428 59.853 61.300 -0.031 0.000 1.412 99 I CB 0.779 38.800 38.000 0.035 0.000 1.396 99 I HN 0.239 nan 8.210 nan 0.000 0.543 100 P HA -0.079 nan 4.420 nan 0.000 0.264 100 P C 0.607 177.921 177.300 0.022 0.000 1.183 100 P CA -0.213 62.892 63.100 0.010 0.000 0.763 100 P CB 0.616 32.318 31.700 0.003 0.000 0.807 101 L N 6.885 128.129 121.223 0.035 0.000 2.081 101 L HA -0.123 4.221 4.340 0.006 0.000 0.212 101 L C -0.929 175.960 176.870 0.031 0.000 1.080 101 L CA 2.549 57.431 54.840 0.069 0.000 0.754 101 L CB -1.948 40.158 42.059 0.079 0.000 0.893 101 L HN 0.402 nan 8.230 nan 0.000 0.433 102 P HA -0.148 nan 4.420 nan 0.000 0.218 102 P C 1.851 179.106 177.300 -0.076 0.000 1.149 102 P CA 1.005 64.069 63.100 -0.059 0.000 0.817 102 P CB -0.039 31.625 31.700 -0.059 0.000 0.785 103 L N -0.965 120.203 121.223 -0.093 0.000 2.131 103 L HA -0.011 4.332 4.340 0.006 0.000 0.206 103 L C 2.149 178.872 176.870 -0.245 0.000 1.087 103 L CA 1.443 56.139 54.840 -0.240 0.000 0.767 103 L CB -1.100 40.820 42.059 -0.232 0.000 0.917 103 L HN -0.149 nan 8.230 nan 0.000 0.441 104 I N -0.382 120.181 120.570 -0.012 0.000 2.127 104 I HA -0.350 3.824 4.170 0.006 0.000 0.241 104 I C 2.552 178.793 176.117 0.206 0.000 1.075 104 I CA 1.644 63.043 61.300 0.164 0.000 1.334 104 I CB -0.392 37.773 38.000 0.275 0.000 1.040 104 I HN 0.290 nan 8.210 nan 0.000 0.405 105 K N 0.530 121.026 120.400 0.159 0.000 2.032 105 K HA -0.244 4.080 4.320 0.006 0.000 0.209 105 K C 2.370 179.096 176.600 0.210 0.000 1.048 105 K CA 1.972 58.353 56.287 0.157 0.000 0.927 105 K CB -0.159 32.253 32.500 -0.147 0.000 0.712 105 K HN 0.161 nan 8.250 nan 0.000 0.441 106 S N -0.511 115.239 115.700 0.083 0.000 2.359 106 S HA -0.175 4.298 4.470 0.006 0.000 0.224 106 S C 1.952 176.718 174.600 0.277 0.000 1.035 106 S CA 1.146 59.415 58.200 0.115 0.000 1.018 106 S CB -0.398 62.797 63.200 -0.008 0.000 0.876 106 S HN 0.392 nan 8.310 nan 0.000 0.448 107 Y N 1.069 121.436 120.300 0.112 0.000 2.145 107 Y HA 0.005 4.558 4.550 0.006 0.000 0.286 107 Y C 2.360 178.303 175.900 0.072 0.000 1.145 107 Y CA 0.584 58.732 58.100 0.080 0.000 1.148 107 Y CB -1.346 37.167 38.460 0.088 0.000 0.981 107 Y HN 0.293 nan 8.280 nan 0.000 0.507 108 L N -0.690 120.698 121.223 0.276 0.000 2.042 108 L HA -0.235 4.109 4.340 0.006 0.000 0.210 108 L C 2.267 179.196 176.870 0.099 0.000 1.076 108 L CA 1.551 56.484 54.840 0.154 0.000 0.749 108 L CB -1.289 40.823 42.059 0.089 0.000 0.893 108 L HN 0.142 nan 8.230 nan 0.000 0.432 109 F N 0.194 120.077 119.950 -0.110 0.000 2.095 109 F HA -0.268 4.262 4.527 0.006 0.000 0.298 109 F C 2.542 178.198 175.800 -0.239 0.000 1.104 109 F CA 2.069 59.778 58.000 -0.484 0.000 1.232 109 F CB -0.404 38.318 39.000 -0.464 0.000 0.987 109 F HN 0.226 nan 8.300 nan 0.000 0.475 110 Q N -0.001 119.787 119.800 -0.020 0.000 2.084 110 Q HA -0.186 4.157 4.340 0.006 0.000 0.202 110 Q C 2.348 178.276 176.000 -0.119 0.000 0.978 110 Q CA 1.918 57.672 55.803 -0.083 0.000 0.844 110 Q CB -0.339 28.430 28.738 0.052 0.000 0.898 110 Q HN 0.466 nan 8.270 nan 0.000 0.426 111 L N 0.208 121.388 121.223 -0.072 0.000 2.093 111 L HA -0.190 4.153 4.340 0.006 0.000 0.208 111 L C 2.242 179.049 176.870 -0.105 0.000 1.085 111 L CA 0.787 55.585 54.840 -0.070 0.000 0.755 111 L CB -0.349 41.686 42.059 -0.041 0.000 0.904 111 L HN 0.260 nan 8.230 nan 0.000 0.435 112 L N -0.830 120.301 121.223 -0.154 0.000 2.093 112 L HA -0.215 4.129 4.340 0.006 0.000 0.208 112 L C 2.718 179.445 176.870 -0.238 0.000 1.085 112 L CA 1.185 55.923 54.840 -0.170 0.000 0.755 112 L CB -0.408 41.534 42.059 -0.196 0.000 0.904 112 L HN 0.327 nan 8.230 nan 0.000 0.435 113 Q N -0.347 119.249 119.800 -0.340 0.000 2.050 113 Q HA -0.178 4.165 4.340 0.006 0.000 0.202 113 Q C 2.302 178.101 176.000 -0.335 0.000 0.980 113 Q CA 1.601 57.222 55.803 -0.303 0.000 0.840 113 Q CB -0.476 28.095 28.738 -0.280 0.000 0.898 113 Q HN 0.613 nan 8.270 nan 0.000 0.424 114 G N 0.939 109.542 108.800 -0.329 0.000 2.446 114 G HA2 -0.247 3.716 3.960 0.006 0.000 0.217 114 G HA3 -0.247 3.716 3.960 0.006 0.000 0.217 114 G C 1.407 176.124 174.900 -0.304 0.000 1.168 114 G CA 0.652 45.496 45.100 -0.426 0.000 0.771 114 G HN 0.172 nan 8.290 nan 0.000 0.551 115 L N 0.566 121.668 121.223 -0.202 0.000 2.017 115 L HA -0.059 4.285 4.340 0.006 0.000 0.208 115 L C 3.464 180.071 176.870 -0.438 0.000 1.073 115 L CA 0.999 55.648 54.840 -0.319 0.000 0.745 115 L CB -0.483 41.441 42.059 -0.225 0.000 0.894 115 L HN 0.321 nan 8.230 nan 0.000 0.432 116 A N -0.072 122.614 122.820 -0.223 0.000 1.917 116 A HA -0.303 4.021 4.320 0.006 0.000 0.219 116 A C 2.157 179.670 177.584 -0.118 0.000 1.182 116 A CA 1.869 53.841 52.037 -0.109 0.000 0.633 116 A CB -0.892 18.062 19.000 -0.078 0.000 0.819 116 A HN 0.405 nan 8.150 nan 0.000 0.448 117 F N 0.519 120.271 119.950 -0.329 0.000 2.051 117 F HA -0.246 4.284 4.527 0.006 0.000 0.296 117 F C 2.579 178.246 175.800 -0.222 0.000 1.122 117 F CA 1.751 59.577 58.000 -0.291 0.000 1.201 117 F CB -0.870 37.849 39.000 -0.469 0.000 0.978 117 F HN 0.316 nan 8.300 nan 0.000 0.472 118 C N 0.127 119.214 119.300 -0.355 0.000 2.413 118 C HA -0.214 4.249 4.460 0.006 0.000 0.276 118 C C 2.676 177.566 174.990 -0.166 0.000 1.236 118 C CA 1.575 60.324 59.018 -0.449 0.000 1.735 118 C CB -1.874 25.257 27.740 -1.014 0.000 2.031 118 C HN 0.567 nan 8.230 nan 0.000 0.474 119 H N 0.901 119.900 119.070 -0.119 0.000 2.387 119 H HA -0.141 4.418 4.556 0.006 0.000 0.299 119 H C 2.475 177.732 175.328 -0.120 0.000 1.090 119 H CA 1.520 57.543 56.048 -0.041 0.000 1.332 119 H CB -0.098 29.679 29.762 0.024 0.000 1.386 119 H HN 0.617 nan 8.280 nan 0.000 0.516 120 S N 0.334 115.958 115.700 -0.127 0.000 2.442 120 S HA -0.176 4.297 4.470 0.006 0.000 0.236 120 S C 1.198 175.570 174.600 -0.381 0.000 1.007 120 S CA 1.187 59.226 58.200 -0.269 0.000 0.965 120 S CB -0.352 62.621 63.200 -0.379 0.000 0.773 120 S HN 0.569 nan 8.310 nan 0.000 0.504 121 H N 0.422 119.358 119.070 -0.223 0.000 2.519 121 H HA 0.451 5.010 4.556 0.006 0.000 0.289 121 H C 0.192 175.462 175.328 -0.097 0.000 1.040 121 H CA -0.505 55.420 56.048 -0.206 0.000 1.165 121 H CB 0.243 29.797 29.762 -0.346 0.000 1.462 121 H HN 0.007 nan 8.280 nan 0.000 0.555 122 R N -0.093 120.430 120.500 0.037 0.000 3.627 122 R HA -0.124 4.220 4.340 0.006 0.000 0.281 122 R C -1.269 175.097 176.300 0.109 0.000 1.140 122 R CA 0.199 56.338 56.100 0.066 0.000 0.761 122 R CB -2.622 27.704 30.300 0.042 0.000 1.181 122 R HN 0.169 nan 8.270 nan 0.000 0.472 123 V N 1.395 121.395 119.914 0.143 0.000 2.398 123 V HA 0.472 4.595 4.120 0.006 0.000 0.286 123 V C 0.459 176.814 176.094 0.435 0.000 1.026 123 V CA -0.814 61.607 62.300 0.202 0.000 0.868 123 V CB 1.837 33.713 31.823 0.088 0.000 0.982 123 V HN 0.019 nan 8.190 nan 0.000 0.443 124 L N 3.503 125.003 121.223 0.461 0.000 2.334 124 L HA 0.522 4.866 4.340 0.006 0.000 0.270 124 L C 1.146 178.288 176.870 0.453 0.000 1.018 124 L CA -0.125 55.049 54.840 0.557 0.000 0.811 124 L CB 1.034 43.296 42.059 0.339 0.000 1.271 124 L HN 0.654 nan 8.230 nan 0.000 0.443 125 H N 1.489 120.533 119.070 -0.043 0.000 2.320 125 H HA 0.139 4.698 4.556 0.005 0.000 0.309 125 H C 1.096 176.326 175.328 -0.164 0.000 1.057 125 H CA 1.433 57.101 56.048 -0.633 0.000 1.374 125 H CB 0.614 29.606 29.762 -1.283 0.000 1.421 125 H HN 0.555 nan 8.280 nan 0.000 0.532 126 R N -0.369 120.228 120.500 0.162 0.000 3.606 126 R HA -0.173 4.171 4.340 0.006 0.000 0.439 126 R C -0.586 175.797 176.300 0.137 0.000 0.585 126 R CA 1.475 57.657 56.100 0.136 0.000 1.521 126 R CB -1.506 28.883 30.300 0.148 0.000 2.112 126 R HN 0.448 nan 8.270 nan 0.000 0.375 127 D N 0.583 121.163 120.400 0.300 0.000 2.952 127 D HA 0.276 4.919 4.640 0.006 0.000 0.373 127 D C -0.271 176.011 176.300 -0.029 0.000 1.360 127 D CA -0.190 53.909 54.000 0.165 0.000 0.788 127 D CB 0.231 41.123 40.800 0.153 0.000 1.192 127 D HN 0.132 nan 8.370 nan 0.000 0.462 128 L N 1.848 122.898 121.223 -0.288 0.000 2.499 128 L HA 0.173 4.517 4.340 0.006 0.000 0.273 128 L C 0.463 177.119 176.870 -0.358 0.000 1.195 128 L CA 0.704 55.231 54.840 -0.521 0.000 0.882 128 L CB 0.386 42.195 42.059 -0.417 0.000 1.133 128 L HN 0.223 nan 8.230 nan 0.000 0.483 129 K N 2.553 122.689 120.400 -0.440 0.000 2.587 129 K HA 0.368 4.692 4.320 0.006 0.000 0.276 129 K C -2.782 173.554 176.600 -0.441 0.000 0.956 129 K CA -1.518 54.397 56.287 -0.620 0.000 0.857 129 K CB 1.512 33.829 32.500 -0.306 0.000 1.431 129 K HN -0.040 nan 8.250 nan 0.000 0.420 130 P HA -0.215 nan 4.420 nan 0.000 0.217 130 P C 0.677 177.894 177.300 -0.140 0.000 1.148 130 P CA 1.448 64.423 63.100 -0.208 0.000 0.834 130 P CB 0.164 31.811 31.700 -0.088 0.000 0.783 131 Q N -0.635 119.087 119.800 -0.130 0.000 2.291 131 Q HA -0.120 4.224 4.340 0.006 0.000 0.205 131 Q C 1.087 177.021 176.000 -0.110 0.000 0.970 131 Q CA 1.380 57.125 55.803 -0.097 0.000 0.876 131 Q CB -0.894 27.795 28.738 -0.081 0.000 0.935 131 Q HN 0.488 nan 8.270 nan 0.000 0.455 132 N N -0.717 117.899 118.700 -0.139 0.000 2.238 132 N HA 0.106 4.849 4.740 0.006 0.000 0.222 132 N C -0.810 174.608 175.510 -0.153 0.000 1.133 132 N CA -0.007 52.966 53.050 -0.129 0.000 0.854 132 N CB 0.232 38.673 38.487 -0.077 0.000 1.041 132 N HN 0.062 nan 8.380 nan 0.000 0.510 133 L N 1.077 122.198 121.223 -0.170 0.000 2.276 133 L HA 0.482 4.826 4.340 0.006 0.000 0.286 133 L C -0.545 176.211 176.870 -0.191 0.000 1.024 133 L CA -0.707 54.024 54.840 -0.182 0.000 0.826 133 L CB 1.285 43.228 42.059 -0.194 0.000 1.211 133 L HN 0.008 nan 8.230 nan 0.000 0.422 134 L N 5.344 126.449 121.223 -0.197 0.000 2.317 134 L HA 0.644 4.988 4.340 0.006 0.000 0.281 134 L C -0.077 176.643 176.870 -0.250 0.000 1.024 134 L CA -0.686 54.028 54.840 -0.211 0.000 0.810 134 L CB 1.913 43.853 42.059 -0.199 0.000 1.240 134 L HN 0.565 nan 8.230 nan 0.000 0.427 135 I N -0.098 120.316 120.570 -0.260 0.000 2.846 135 I HA 0.667 4.840 4.170 0.006 0.000 0.307 135 I C -0.935 175.069 176.117 -0.188 0.000 1.053 135 I CA -0.690 60.443 61.300 -0.278 0.000 1.050 135 I CB 2.172 39.938 38.000 -0.390 0.000 1.239 135 I HN 0.629 nan 8.210 nan 0.000 0.439 136 N N 0.711 119.330 118.700 -0.135 0.000 2.701 136 N HA 0.332 5.076 4.740 0.006 0.000 0.290 136 N C 0.498 175.969 175.510 -0.065 0.000 1.338 136 N CA -0.131 52.874 53.050 -0.076 0.000 0.799 136 N CB 0.730 39.195 38.487 -0.036 0.000 1.491 136 N HN 0.738 nan 8.380 nan 0.000 0.540 137 T N -3.352 111.176 114.554 -0.045 0.000 3.035 137 T HA -0.007 4.346 4.350 0.006 0.000 0.268 137 T C 0.401 175.095 174.700 -0.010 0.000 1.109 137 T CA 0.827 62.906 62.100 -0.035 0.000 1.119 137 T CB -0.293 68.552 68.868 -0.037 0.000 0.900 137 T HN 0.537 nan 8.240 nan 0.000 0.503 138 E N 1.094 121.292 120.200 -0.003 0.000 2.479 138 E HA 0.267 4.621 4.350 0.006 0.000 0.193 138 E C 1.616 178.230 176.600 0.024 0.000 1.049 138 E CA 0.490 56.896 56.400 0.009 0.000 0.870 138 E CB -0.117 29.587 29.700 0.007 0.000 0.944 138 E HN 0.712 nan 8.360 nan 0.000 0.492 139 G N 1.154 109.978 108.800 0.039 0.000 2.157 139 G HA2 -0.267 3.697 3.960 0.006 0.000 0.239 139 G HA3 -0.267 3.697 3.960 0.006 0.000 0.239 139 G C 0.488 175.491 174.900 0.171 0.000 0.982 139 G CA 0.092 45.253 45.100 0.102 0.000 0.650 139 G HN 0.543 nan 8.290 nan 0.000 0.527 140 A N -0.391 122.472 122.820 0.073 0.000 2.340 140 A HA 0.817 5.141 4.320 0.006 0.000 0.268 140 A C 0.049 177.596 177.584 -0.061 0.000 1.100 140 A CA 0.321 52.376 52.037 0.030 0.000 0.803 140 A CB 0.886 19.878 19.000 -0.013 0.000 1.043 140 A HN 1.468 nan 8.150 nan 0.000 0.488 141 I N 0.511 121.009 120.570 -0.121 0.000 2.647 141 I HA 0.562 4.736 4.170 0.006 0.000 0.295 141 I C -0.932 175.090 176.117 -0.159 0.000 1.078 141 I CA -0.533 60.588 61.300 -0.298 0.000 1.048 141 I CB 1.819 39.457 38.000 -0.603 0.000 1.239 141 I HN 0.723 nan 8.210 nan 0.000 0.421 142 K N 6.837 127.144 120.400 -0.154 0.000 2.469 142 K HA 0.518 4.842 4.320 0.006 0.000 0.254 142 K C -1.647 174.916 176.600 -0.062 0.000 0.939 142 K CA -0.862 55.381 56.287 -0.074 0.000 0.812 142 K CB 2.439 34.909 32.500 -0.051 0.000 1.301 142 K HN 0.373 nan 8.250 nan 0.000 0.433 143 L N 2.050 123.287 121.223 0.023 0.000 2.331 143 L HA 0.395 4.739 4.340 0.006 0.000 0.278 143 L C 0.031 176.967 176.870 0.109 0.000 1.106 143 L CA 0.020 54.911 54.840 0.086 0.000 0.824 143 L CB 1.109 43.342 42.059 0.289 0.000 1.142 143 L HN 0.738 nan 8.230 nan 0.000 0.443 144 A N 1.720 124.566 122.820 0.044 0.000 2.340 144 A HA 0.667 4.990 4.320 0.006 0.000 0.331 144 A C -0.091 177.533 177.584 0.066 0.000 1.140 144 A CA -0.430 51.580 52.037 -0.046 0.000 0.801 144 A CB 0.790 19.686 19.000 -0.173 0.000 1.234 144 A HN 0.809 nan 8.150 nan 0.000 0.469 145 D N -1.072 119.271 120.400 -0.094 0.000 3.068 145 D HA -0.150 4.493 4.640 0.006 0.000 0.218 145 D C -0.476 175.674 176.300 -0.251 0.000 1.145 145 D CA 1.125 55.070 54.000 -0.092 0.000 0.896 145 D CB -1.910 38.878 40.800 -0.020 0.000 1.105 145 D HN 0.415 nan 8.370 nan 0.000 0.423 146 F N 0.808 120.660 119.950 -0.164 0.000 2.529 146 F HA 0.394 4.925 4.527 0.006 0.000 0.365 146 F C 1.979 177.704 175.800 -0.126 0.000 1.102 146 F CA 1.771 59.655 58.000 -0.194 0.000 1.271 146 F CB 0.730 39.769 39.000 0.065 0.000 1.120 146 F HN 0.198 nan 8.300 nan 0.000 0.579 147 G N 4.125 113.038 108.800 0.188 0.000 2.212 147 G HA2 -0.324 3.640 3.960 0.006 0.000 0.266 147 G HA3 -0.324 3.640 3.960 0.006 0.000 0.266 147 G C 1.194 176.108 174.900 0.024 0.000 0.978 147 G CA 0.530 45.719 45.100 0.148 0.000 0.632 147 G HN 0.636 nan 8.290 nan 0.000 0.537 148 L N 0.097 121.286 121.223 -0.057 0.000 2.046 148 L HA 0.001 4.345 4.340 0.006 0.000 0.208 148 L C 3.359 180.205 176.870 -0.039 0.000 1.077 148 L CA 1.890 56.650 54.840 -0.134 0.000 0.747 148 L CB -0.929 40.994 42.059 -0.226 0.000 0.896 148 L HN 0.429 nan 8.230 nan 0.000 0.432 149 A N 0.658 123.532 122.820 0.091 0.000 1.917 149 A HA -0.284 4.040 4.320 0.006 0.000 0.219 149 A C 2.381 180.044 177.584 0.132 0.000 1.182 149 A CA 2.138 54.291 52.037 0.192 0.000 0.633 149 A CB -0.622 18.467 19.000 0.147 0.000 0.819 149 A HN 0.396 nan 8.150 nan 0.000 0.448 150 R N -1.046 119.509 120.500 0.091 0.000 2.280 150 R HA 0.290 4.634 4.340 0.006 0.000 0.207 150 R C 0.341 176.667 176.300 0.043 0.000 1.043 150 R CA 1.061 57.207 56.100 0.078 0.000 1.006 150 R CB -0.234 30.116 30.300 0.083 0.000 0.885 150 R HN 0.655 nan 8.270 nan 0.000 0.467 162 E N 0.980 121.154 120.200 -0.044 0.000 2.708 162 E HA 0.193 4.546 4.350 0.006 0.000 0.260 162 E C -0.188 176.371 176.600 -0.069 0.000 0.937 162 E CA 0.250 56.616 56.400 -0.055 0.000 0.953 162 E CB 0.338 30.002 29.700 -0.061 0.000 0.915 162 E HN 0.521 nan 8.360 nan 0.000 0.487 163 V N 5.258 125.128 119.914 -0.073 0.000 2.585 163 V HA -0.048 4.076 4.120 0.006 0.000 0.296 163 V C 0.323 176.350 176.094 -0.111 0.000 1.035 163 V CA -0.104 62.146 62.300 -0.082 0.000 1.084 163 V CB 1.255 33.031 31.823 -0.078 0.000 0.953 163 V HN 0.403 nan 8.190 nan 0.000 0.483 164 V N 4.891 124.743 119.914 -0.105 0.000 2.555 164 V HA 0.092 4.216 4.120 0.006 0.000 0.286 164 V C 0.817 176.826 176.094 -0.142 0.000 1.044 164 V CA 0.077 62.307 62.300 -0.117 0.000 1.026 164 V CB 1.375 33.139 31.823 -0.098 0.000 0.981 164 V HN 0.998 nan 8.190 nan 0.000 0.480 165 T N 5.550 119.990 114.554 -0.190 0.000 2.916 165 T HA 0.259 4.612 4.350 0.006 0.000 0.303 165 T C 0.841 175.451 174.700 -0.151 0.000 1.025 165 T CA -0.032 61.884 62.100 -0.306 0.000 1.142 165 T CB 0.075 68.686 68.868 -0.429 0.000 0.947 165 T HN 0.541 nan 8.240 nan 0.000 0.544 166 L N 3.977 125.128 121.223 -0.120 0.000 2.640 166 L HA 0.181 4.524 4.340 0.006 0.000 0.230 166 L C 1.563 178.501 176.870 0.114 0.000 1.123 166 L CA -0.338 54.513 54.840 0.017 0.000 0.900 166 L CB -0.045 42.033 42.059 0.033 0.000 1.146 166 L HN 0.683 nan 8.230 nan 0.000 0.484 167 W N 0.062 121.231 121.300 -0.219 0.000 2.350 167 W HA -0.180 4.484 4.660 0.006 0.000 0.289 167 W C 1.589 177.809 176.519 -0.499 0.000 1.215 167 W CA 0.615 57.682 57.345 -0.462 0.000 1.236 167 W CB -0.967 27.993 29.460 -0.834 0.000 1.130 167 W HN 0.219 nan 8.180 nan 0.000 0.541 168 Y N -0.780 119.732 120.300 0.354 0.000 2.524 168 Y HA 0.278 4.831 4.550 0.005 0.000 0.266 168 Y C 1.173 177.279 175.900 0.344 0.000 1.180 168 Y CA -0.821 57.476 58.100 0.328 0.000 1.244 168 Y CB -0.633 37.941 38.460 0.191 0.000 1.125 168 Y HN -0.299 nan 8.280 nan 0.000 0.524 169 R N 1.706 122.377 120.500 0.285 0.000 2.389 169 R HA 0.541 4.885 4.340 0.006 0.000 0.295 169 R C 0.226 176.459 176.300 -0.112 0.000 1.075 169 R CA -0.225 55.935 56.100 0.099 0.000 1.005 169 R CB 0.458 30.762 30.300 0.006 0.000 0.987 169 R HN 0.252 nan 8.270 nan 0.000 0.452 170 A N 6.225 128.845 122.820 -0.333 0.000 2.425 170 A HA 0.202 4.526 4.320 0.006 0.000 0.242 170 A C -1.568 175.629 177.584 -0.646 0.000 1.077 170 A CA -1.238 50.242 52.037 -0.929 0.000 0.781 170 A CB 0.131 18.834 19.000 -0.495 0.000 1.020 170 A HN 0.713 nan 8.150 nan 0.000 0.494 171 P HA -0.194 nan 4.420 nan 0.000 0.218 171 P C 1.058 178.445 177.300 0.144 0.000 1.149 171 P CA 1.550 64.549 63.100 -0.169 0.000 0.817 171 P CB 0.027 31.775 31.700 0.080 0.000 0.785 172 E N 0.537 120.865 120.200 0.212 0.000 2.153 172 E HA -0.133 4.220 4.350 0.006 0.000 0.194 172 E C 2.138 178.840 176.600 0.171 0.000 0.988 172 E CA 0.949 57.567 56.400 0.364 0.000 0.811 172 E CB -1.094 28.851 29.700 0.408 0.000 0.746 172 E HN 0.292 nan 8.360 nan 0.000 0.466 173 I N 0.975 121.549 120.570 0.007 0.000 2.233 173 I HA -0.217 3.957 4.170 0.006 0.000 0.243 173 I C 2.642 178.761 176.117 0.004 0.000 1.093 173 I CA 0.800 62.076 61.300 -0.041 0.000 1.380 173 I CB -0.216 37.631 38.000 -0.254 0.000 1.067 173 I HN 0.037 nan 8.210 nan 0.000 0.413 174 L N 0.239 121.444 121.223 -0.030 0.000 2.191 174 L HA -0.167 4.176 4.340 0.006 0.000 0.212 174 L C 1.978 178.870 176.870 0.037 0.000 1.103 174 L CA 1.062 55.887 54.840 -0.026 0.000 0.769 174 L CB -0.285 41.723 42.059 -0.084 0.000 0.908 174 L HN 0.283 nan 8.230 nan 0.000 0.438 175 L N -0.470 120.810 121.223 0.094 0.000 2.629 175 L HA 0.282 4.625 4.340 0.006 0.000 0.230 175 L C 1.005 177.934 176.870 0.100 0.000 1.151 175 L CA -0.080 54.841 54.840 0.135 0.000 0.924 175 L CB -0.598 41.555 42.059 0.157 0.000 1.137 175 L HN 0.356 nan 8.230 nan 0.000 0.457 179 Y N 2.234 122.439 120.300 -0.158 0.000 2.764 179 Y HA 0.269 4.822 4.550 0.006 0.000 0.350 179 Y C -0.227 175.581 175.900 -0.154 0.000 0.982 179 Y CA -1.500 56.470 58.100 -0.217 0.000 1.431 179 Y CB -0.628 37.778 38.460 -0.090 0.000 1.326 179 Y HN 0.062 nan 8.280 nan 0.000 0.550 180 Y N -1.985 118.395 120.300 0.133 0.000 2.385 180 Y HA 0.538 5.091 4.550 0.006 0.000 0.346 180 Y C 0.731 176.696 175.900 0.107 0.000 1.270 180 Y CA -0.900 57.270 58.100 0.117 0.000 1.472 180 Y CB 0.242 38.755 38.460 0.087 0.000 1.354 180 Y HN 0.083 nan 8.280 nan 0.000 0.611 181 S N -1.054 114.839 115.700 0.322 0.000 2.998 181 S HA 0.248 4.721 4.470 0.006 0.000 0.307 181 S C 1.262 175.934 174.600 0.120 0.000 1.063 181 S CA -0.193 58.119 58.200 0.187 0.000 0.895 181 S CB 0.441 63.696 63.200 0.093 0.000 1.362 181 S HN 0.954 nan 8.310 nan 0.000 0.657 182 T N 0.534 115.050 114.554 -0.064 0.000 2.822 182 T HA -0.108 4.245 4.350 0.006 0.000 0.270 182 T C 1.723 176.335 174.700 -0.146 0.000 1.064 182 T CA 1.620 63.490 62.100 -0.384 0.000 1.131 182 T CB -0.935 67.380 68.868 -0.921 0.000 0.858 182 T HN 0.661 nan 8.240 nan 0.000 0.483 183 A N 1.738 124.560 122.820 0.003 0.000 2.076 183 A HA 0.060 4.384 4.320 0.006 0.000 0.220 183 A C 2.708 180.389 177.584 0.163 0.000 1.160 183 A CA 1.680 53.778 52.037 0.101 0.000 0.653 183 A CB -1.105 17.954 19.000 0.099 0.000 0.801 183 A HN 0.910 nan 8.150 nan 0.000 0.455 184 V N -2.125 117.869 119.914 0.133 0.000 2.490 184 V HA -0.199 3.925 4.120 0.006 0.000 0.250 184 V C 1.608 177.823 176.094 0.203 0.000 1.061 184 V CA 2.378 64.747 62.300 0.115 0.000 1.064 184 V CB -0.718 31.080 31.823 -0.042 0.000 0.670 184 V HN 0.415 nan 8.190 nan 0.000 0.461 185 D N 0.531 121.067 120.400 0.227 0.000 2.162 185 D HA -0.003 4.640 4.640 0.006 0.000 0.203 185 D C 2.244 178.690 176.300 0.243 0.000 0.967 185 D CA 1.212 55.358 54.000 0.244 0.000 0.840 185 D CB -0.035 40.987 40.800 0.370 0.000 0.972 185 D HN 0.414 nan 8.370 nan 0.000 0.482 186 I N 0.678 121.413 120.570 0.276 0.000 2.226 186 I HA -0.226 3.947 4.170 0.006 0.000 0.245 186 I C 2.400 178.653 176.117 0.225 0.000 1.100 186 I CA 0.797 62.233 61.300 0.228 0.000 1.374 186 I CB -1.122 37.008 38.000 0.216 0.000 1.057 186 I HN 0.271 nan 8.210 nan 0.000 0.413 187 W N 2.219 123.580 121.300 0.102 0.000 2.317 187 W HA -0.272 4.391 4.660 0.005 0.000 0.318 187 W C 2.632 179.235 176.519 0.141 0.000 1.227 187 W CA 2.203 59.613 57.345 0.107 0.000 1.269 187 W CB -0.402 29.112 29.460 0.090 0.000 1.155 187 W HN 0.120 nan 8.180 nan 0.000 0.484 188 S N 1.250 117.191 115.700 0.402 0.000 2.359 188 S HA -0.259 4.214 4.470 0.006 0.000 0.224 188 S C 1.696 176.378 174.600 0.138 0.000 1.035 188 S CA 1.703 60.088 58.200 0.309 0.000 1.018 188 S CB -1.009 62.324 63.200 0.222 0.000 0.876 188 S HN 0.265 nan 8.310 nan 0.000 0.448 189 L N 2.148 123.424 121.223 0.088 0.000 2.131 189 L HA 0.060 4.404 4.340 0.006 0.000 0.210 189 L C 2.234 179.153 176.870 0.082 0.000 1.092 189 L CA 1.798 56.669 54.840 0.052 0.000 0.759 189 L CB -1.365 40.723 42.059 0.049 0.000 0.903 189 L HN 0.301 nan 8.230 nan 0.000 0.435 190 G N -1.227 107.596 108.800 0.039 0.000 2.421 190 G HA2 -0.280 3.683 3.960 0.006 0.000 0.216 190 G HA3 -0.280 3.683 3.960 0.006 0.000 0.216 190 G C 1.610 176.482 174.900 -0.047 0.000 1.171 190 G CA 1.025 46.130 45.100 0.008 0.000 0.775 190 G HN 0.524 nan 8.290 nan 0.000 0.543 191 C N 0.406 119.638 119.300 -0.112 0.000 2.413 191 C HA 0.018 4.481 4.460 0.006 0.000 0.276 191 C C 2.855 177.903 174.990 0.097 0.000 1.248 191 C CA 0.560 59.544 59.018 -0.056 0.000 1.742 191 C CB -1.017 26.816 27.740 0.155 0.000 2.017 191 C HN 0.474 nan 8.230 nan 0.000 0.481 192 I N 0.045 120.709 120.570 0.156 0.000 2.252 192 I HA -0.174 3.999 4.170 0.006 0.000 0.245 192 I C 2.448 178.672 176.117 0.178 0.000 1.102 192 I CA 1.328 62.703 61.300 0.124 0.000 1.385 192 I CB -0.579 37.410 38.000 -0.019 0.000 1.064 192 I HN 0.237 nan 8.210 nan 0.000 0.414 193 F N 2.391 122.339 119.950 -0.002 0.000 2.069 193 F HA -0.267 4.263 4.527 0.005 0.000 0.298 193 F C 2.483 178.261 175.800 -0.037 0.000 1.113 193 F CA 1.375 59.379 58.000 0.006 0.000 1.214 193 F CB -0.931 38.057 39.000 -0.020 0.000 0.978 193 F HN 0.038 nan 8.300 nan 0.000 0.474 194 A N -0.037 122.687 122.820 -0.161 0.000 1.883 194 A HA -0.279 4.044 4.320 0.006 0.000 0.217 194 A C 2.301 179.759 177.584 -0.211 0.000 1.186 194 A CA 1.921 53.746 52.037 -0.354 0.000 0.624 194 A CB -1.165 17.598 19.000 -0.395 0.000 0.822 194 A HN 0.590 nan 8.150 nan 0.000 0.444 195 E N -0.851 119.292 120.200 -0.094 0.000 2.110 195 E HA -0.177 4.177 4.350 0.006 0.000 0.193 195 E C 2.061 178.663 176.600 0.003 0.000 0.988 195 E CA 1.230 57.608 56.400 -0.036 0.000 0.804 195 E CB -0.189 29.556 29.700 0.075 0.000 0.745 195 E HN 0.655 nan 8.360 nan 0.000 0.458 196 M N -0.109 119.529 119.600 0.064 0.000 2.159 196 M HA -0.161 4.323 4.480 0.006 0.000 0.263 196 M C 2.233 178.561 176.300 0.047 0.000 1.063 196 M CA 1.032 56.394 55.300 0.103 0.000 1.110 196 M CB 0.076 32.810 32.600 0.222 0.000 1.374 196 M HN 0.110 nan 8.290 nan 0.000 0.411 197 V N -0.092 119.813 119.914 -0.015 0.000 2.323 197 V HA -0.207 3.917 4.120 0.006 0.000 0.244 197 V C 2.502 178.542 176.094 -0.090 0.000 1.041 197 V CA 2.294 64.553 62.300 -0.069 0.000 1.025 197 V CB -1.008 30.686 31.823 -0.214 0.000 0.656 197 V HN 0.616 nan 8.190 nan 0.000 0.451 198 T N -3.057 111.422 114.554 -0.125 0.000 3.067 198 T HA 0.025 4.378 4.350 0.006 0.000 0.257 198 T C 1.113 175.756 174.700 -0.095 0.000 1.105 198 T CA 0.358 62.384 62.100 -0.124 0.000 1.104 198 T CB -0.090 68.675 68.868 -0.171 0.000 0.925 198 T HN 0.483 nan 8.240 nan 0.000 0.498 199 R N -0.087 120.369 120.500 -0.073 0.000 3.872 199 R HA -0.096 4.247 4.340 0.006 0.000 0.341 199 R C -0.257 176.005 176.300 -0.063 0.000 1.172 199 R CA 0.523 56.591 56.100 -0.054 0.000 0.901 199 R CB -1.812 28.457 30.300 -0.053 0.000 1.422 199 R HN 0.465 nan 8.270 nan 0.000 0.523 200 R N -0.263 120.181 120.500 -0.093 0.000 2.626 200 R HA 0.564 4.907 4.340 0.006 0.000 0.274 200 R C -0.699 175.498 176.300 -0.171 0.000 1.031 200 R CA -0.118 55.905 56.100 -0.128 0.000 0.898 200 R CB 1.832 32.038 30.300 -0.157 0.000 1.222 200 R HN 0.177 nan 8.270 nan 0.000 0.455 201 A N 2.731 125.420 122.820 -0.218 0.000 2.540 201 A HA -0.008 4.315 4.320 0.006 0.000 0.239 201 A C 0.992 178.324 177.584 -0.420 0.000 1.061 201 A CA -0.090 51.763 52.037 -0.307 0.000 0.758 201 A CB 0.234 18.843 19.000 -0.652 0.000 0.991 201 A HN 0.726 nan 8.150 nan 0.000 0.502 202 L N 2.036 122.985 121.223 -0.456 0.000 2.005 202 L HA 0.145 4.489 4.340 0.006 0.000 0.207 202 L C 0.135 176.507 176.870 -0.830 0.000 1.072 202 L CA 1.921 56.318 54.840 -0.739 0.000 0.744 202 L CB -0.302 41.177 42.059 -0.966 0.000 0.895 202 L HN 0.602 nan 8.230 nan 0.000 0.433 203 F N 0.900 120.642 119.950 -0.347 0.000 2.660 203 F HA 0.401 4.932 4.527 0.005 0.000 0.352 203 F C -2.177 173.279 175.800 -0.572 0.000 1.257 203 F CA -2.747 55.049 58.000 -0.340 0.000 1.200 203 F CB 0.328 39.238 39.000 -0.150 0.000 1.473 203 F HN 0.014 nan 8.300 nan 0.000 0.561 204 P HA 0.170 nan 4.420 nan 0.000 0.225 204 P C 0.621 177.589 177.300 -0.553 0.000 1.813 204 P CA 0.207 62.334 63.100 -1.622 0.000 1.013 204 P CB 0.409 31.163 31.700 -1.577 0.000 1.961 205 G N 2.005 110.734 108.800 -0.118 0.000 2.527 205 G HA2 0.185 4.149 3.960 0.006 0.000 0.248 205 G HA3 0.185 4.149 3.960 0.006 0.000 0.248 205 G C 0.362 175.396 174.900 0.223 0.000 1.231 205 G CA -0.365 44.767 45.100 0.055 0.000 0.838 205 G HN 0.346 nan 8.290 nan 0.000 0.570 206 D N -1.735 118.728 120.400 0.105 0.000 2.571 206 D HA 0.200 4.843 4.640 0.006 0.000 0.239 206 D C 0.391 176.707 176.300 0.026 0.000 1.267 206 D CA 0.097 54.158 54.000 0.103 0.000 0.823 206 D CB 0.056 40.913 40.800 0.094 0.000 1.056 206 D HN 0.540 nan 8.370 nan 0.000 0.494 207 S N -1.652 114.045 115.700 -0.006 0.000 2.611 207 S HA 0.200 4.674 4.470 0.006 0.000 0.270 207 S C 0.415 174.964 174.600 -0.085 0.000 1.131 207 S CA -0.774 57.398 58.200 -0.047 0.000 0.826 207 S CB 1.237 64.401 63.200 -0.060 0.000 1.095 207 S HN -0.127 nan 8.310 nan 0.000 0.461 208 E N 0.032 120.171 120.200 -0.101 0.000 2.118 208 E HA -0.122 4.231 4.350 0.006 0.000 0.195 208 E C 1.469 177.925 176.600 -0.241 0.000 0.992 208 E CA 1.447 57.766 56.400 -0.135 0.000 0.804 208 E CB -0.221 29.417 29.700 -0.104 0.000 0.741 208 E HN 0.556 nan 8.360 nan 0.000 0.458 209 I N 1.482 121.875 120.570 -0.295 0.000 2.500 209 I HA -0.175 3.999 4.170 0.006 0.000 0.252 209 I C 1.844 177.601 176.117 -0.600 0.000 1.142 209 I CA 1.236 62.201 61.300 -0.557 0.000 1.451 209 I CB -0.087 37.588 38.000 -0.541 0.000 1.093 209 I HN -0.054 nan 8.210 nan 0.000 0.430 210 D N -0.485 119.728 120.400 -0.312 0.000 2.117 210 D HA -0.273 4.370 4.640 0.006 0.000 0.197 210 D C 2.149 178.327 176.300 -0.203 0.000 0.987 210 D CA 1.279 55.162 54.000 -0.195 0.000 0.829 210 D CB -0.015 40.729 40.800 -0.095 0.000 0.961 210 D HN 0.299 nan 8.370 nan 0.000 0.460 211 Q N -0.025 119.660 119.800 -0.192 0.000 2.050 211 Q HA -0.077 4.267 4.340 0.006 0.000 0.202 211 Q C 2.252 178.066 176.000 -0.311 0.000 0.980 211 Q CA 1.316 57.016 55.803 -0.172 0.000 0.840 211 Q CB -0.483 28.196 28.738 -0.099 0.000 0.898 211 Q HN 0.396 nan 8.270 nan 0.000 0.424 212 L N -0.669 120.297 121.223 -0.430 0.000 2.012 212 L HA -0.175 4.168 4.340 0.006 0.000 0.210 212 L C 2.134 178.522 176.870 -0.803 0.000 1.073 212 L CA 1.098 55.533 54.840 -0.675 0.000 0.748 212 L CB -0.471 41.120 42.059 -0.779 0.000 0.891 212 L HN 0.302 nan 8.230 nan 0.000 0.431 213 F N 0.193 119.701 119.950 -0.736 0.000 2.234 213 F HA -0.131 4.399 4.527 0.006 0.000 0.299 213 F C 2.672 178.102 175.800 -0.617 0.000 1.087 213 F CA 0.924 58.538 58.000 -0.644 0.000 1.340 213 F CB -0.949 37.846 39.000 -0.341 0.000 1.031 213 F HN 0.043 nan 8.300 nan 0.000 0.500 214 R N 0.101 120.432 120.500 -0.281 0.000 2.092 214 R HA -0.107 4.236 4.340 0.006 0.000 0.231 214 R C 2.257 178.351 176.300 -0.343 0.000 1.119 214 R CA 1.308 57.258 56.100 -0.250 0.000 0.970 214 R CB -0.414 29.809 30.300 -0.128 0.000 0.864 214 R HN 0.251 nan 8.270 nan 0.000 0.440 215 I N -0.041 120.189 120.570 -0.567 0.000 2.202 215 I HA -0.262 3.912 4.170 0.006 0.000 0.242 215 I C 1.737 177.842 176.117 -0.020 0.000 1.091 215 I CA 1.107 61.989 61.300 -0.698 0.000 1.368 215 I CB -0.276 37.445 38.000 -0.465 0.000 1.058 215 I HN 0.041 nan 8.210 nan 0.000 0.410 216 F N 1.255 121.169 119.950 -0.059 0.000 2.171 216 F HA -0.126 4.405 4.527 0.007 0.000 0.300 216 F C 2.641 178.425 175.800 -0.027 0.000 1.090 216 F CA 1.158 59.219 58.000 0.100 0.000 1.293 216 F CB -1.174 37.950 39.000 0.207 0.000 1.013 216 F HN -0.003 nan 8.300 nan 0.000 0.486 217 R N -0.843 119.532 120.500 -0.208 0.000 2.148 217 R HA -0.083 4.261 4.340 0.006 0.000 0.227 217 R C 1.984 178.228 176.300 -0.094 0.000 1.103 217 R CA 1.642 57.489 56.100 -0.422 0.000 0.983 217 R CB -0.345 29.526 30.300 -0.714 0.000 0.874 217 R HN 0.200 nan 8.270 nan 0.000 0.451 218 T N 0.190 114.749 114.554 0.009 0.000 3.004 218 T HA 0.127 4.480 4.350 0.006 0.000 0.243 218 T C 1.488 176.250 174.700 0.104 0.000 1.020 218 T CA 0.528 62.669 62.100 0.068 0.000 1.145 218 T CB 0.240 69.239 68.868 0.218 0.000 0.876 218 T HN 0.075 nan 8.240 nan 0.000 0.449 219 L N 0.658 121.991 121.223 0.183 0.000 2.592 219 L HA 0.382 4.725 4.340 0.006 0.000 0.227 219 L C 1.092 178.187 176.870 0.375 0.000 1.127 219 L CA -0.245 54.736 54.840 0.235 0.000 0.884 219 L CB -0.354 41.779 42.059 0.124 0.000 1.065 219 L HN 0.421 nan 8.230 nan 0.000 0.457 220 G N 0.216 109.228 108.800 0.353 0.000 2.721 220 G HA2 -0.197 3.767 3.960 0.006 0.000 0.686 220 G HA3 -0.197 3.767 3.960 0.006 0.000 0.686 220 G C -0.236 174.831 174.900 0.278 0.000 1.236 220 G CA -0.832 44.461 45.100 0.322 0.000 0.786 220 G HN -0.056 nan 8.290 nan 0.000 0.616 221 T N 4.940 119.555 114.554 0.102 0.000 2.853 221 T HA 0.443 4.796 4.350 0.006 0.000 0.298 221 T C -1.243 173.241 174.700 -0.361 0.000 0.978 221 T CA 0.327 62.207 62.100 -0.367 0.000 1.152 221 T CB 0.943 69.642 68.868 -0.281 0.000 0.914 221 T HN 0.639 nan 8.240 nan 0.000 0.539 222 P HA 0.305 nan 4.420 nan 0.000 0.272 222 P C -0.840 176.340 177.300 -0.200 0.000 1.223 222 P CA -0.347 62.471 63.100 -0.469 0.000 0.784 222 P CB 0.769 32.038 31.700 -0.719 0.000 0.923 223 D N -0.470 119.881 120.400 -0.083 0.000 2.744 223 D HA 0.156 4.799 4.640 0.006 0.000 0.304 223 D C 0.708 176.983 176.300 -0.042 0.000 1.179 223 D CA -0.538 53.419 54.000 -0.072 0.000 1.024 223 D CB 0.119 40.898 40.800 -0.035 0.000 1.453 223 D HN 0.087 nan 8.370 nan 0.000 0.529 224 E N -0.423 119.736 120.200 -0.068 0.000 2.204 224 E HA -0.036 4.318 4.350 0.006 0.000 0.194 224 E C 1.995 178.608 176.600 0.022 0.000 0.989 224 E CA 0.584 56.957 56.400 -0.046 0.000 0.824 224 E CB -0.118 29.539 29.700 -0.072 0.000 0.756 224 E HN 0.359 nan 8.360 nan 0.000 0.477 225 V N 1.230 121.163 119.914 0.030 0.000 2.237 225 V HA -0.218 3.905 4.120 0.006 0.000 0.245 225 V C 2.622 178.769 176.094 0.088 0.000 1.046 225 V CA 1.968 64.299 62.300 0.051 0.000 1.007 225 V CB -0.763 31.088 31.823 0.046 0.000 0.638 225 V HN 0.241 nan 8.190 nan 0.000 0.445 226 V N -4.686 115.302 119.914 0.125 0.000 2.951 226 V HA 0.043 4.167 4.120 0.006 0.000 0.255 226 V C 0.806 177.053 176.094 0.254 0.000 1.088 226 V CA 0.551 62.958 62.300 0.178 0.000 1.109 226 V CB -0.083 31.882 31.823 0.238 0.000 0.724 226 V HN 0.609 nan 8.190 nan 0.000 0.471 227 W N 2.385 123.696 121.300 0.018 0.000 2.330 227 W HA 0.599 5.262 4.660 0.005 0.000 0.286 227 W C -3.338 173.165 176.519 -0.027 0.000 1.019 227 W CA -3.392 53.963 57.345 0.016 0.000 1.485 227 W CB 0.796 30.258 29.460 0.002 0.000 1.457 227 W HN 0.101 nan 8.180 nan 0.000 0.359 228 P HA 0.198 nan 4.420 nan 0.000 0.262 228 P C 0.920 178.248 177.300 0.047 0.000 1.182 228 P CA 2.534 65.699 63.100 0.109 0.000 0.761 228 P CB 0.749 32.514 31.700 0.109 0.000 0.795 229 G N 1.958 110.696 108.800 -0.102 0.000 2.217 229 G HA2 -0.328 3.636 3.960 0.006 0.000 0.246 229 G HA3 -0.328 3.636 3.960 0.006 0.000 0.246 229 G C 1.079 175.735 174.900 -0.406 0.000 0.990 229 G CA 0.176 45.169 45.100 -0.178 0.000 0.627 229 G HN 0.504 nan 8.290 nan 0.000 0.522 230 V N 1.958 121.472 119.914 -0.666 0.000 2.380 230 V HA -0.172 3.951 4.120 0.006 0.000 0.251 230 V C 3.090 178.675 176.094 -0.848 0.000 1.063 230 V CA 4.035 65.725 62.300 -1.017 0.000 1.055 230 V CB -0.600 30.536 31.823 -1.146 0.000 0.657 230 V HN 1.176 nan 8.190 nan 0.000 0.455 231 T N -3.537 110.503 114.554 -0.857 0.000 3.051 231 T HA -0.059 4.295 4.350 0.006 0.000 0.269 231 T C 1.525 175.882 174.700 -0.572 0.000 1.127 231 T CA 1.412 62.811 62.100 -1.167 0.000 1.107 231 T CB -0.232 68.169 68.868 -0.780 0.000 0.898 231 T HN 0.441 nan 8.240 nan 0.000 0.517 232 S N 0.789 116.270 115.700 -0.366 0.000 2.572 232 S HA 0.414 4.887 4.470 0.006 0.000 0.228 232 S C 0.479 175.002 174.600 -0.128 0.000 0.963 232 S CA -0.448 57.641 58.200 -0.184 0.000 0.939 232 S CB -0.180 62.936 63.200 -0.140 0.000 0.804 232 S HN 0.441 nan 8.310 nan 0.000 0.480 233 M N 2.010 121.518 119.600 -0.153 0.000 2.242 233 M HA 0.210 4.693 4.480 0.006 0.000 0.344 233 M C -1.689 174.621 176.300 0.017 0.000 1.140 233 M CA -2.064 53.195 55.300 -0.069 0.000 1.160 233 M CB 0.027 32.560 32.600 -0.111 0.000 1.491 233 M HN -0.146 nan 8.290 nan 0.000 0.459 234 P HA -0.187 nan 4.420 nan 0.000 0.218 234 P C 0.240 177.561 177.300 0.036 0.000 1.154 234 P CA 1.615 64.728 63.100 0.022 0.000 0.872 234 P CB 0.206 31.916 31.700 0.016 0.000 0.790 235 D N -3.562 116.880 120.400 0.069 0.000 2.402 235 D HA 0.050 4.693 4.640 0.006 0.000 0.216 235 D C 0.143 176.507 176.300 0.107 0.000 1.128 235 D CA -0.293 53.754 54.000 0.078 0.000 0.833 235 D CB -0.484 40.370 40.800 0.090 0.000 0.971 235 D HN 0.213 nan 8.370 nan 0.000 0.503 236 Y N 2.258 122.546 120.300 -0.020 0.000 2.411 236 Y HA 0.157 4.711 4.550 0.006 0.000 0.333 236 Y C -0.015 175.623 175.900 -0.438 0.000 1.186 236 Y CA 0.009 58.044 58.100 -0.109 0.000 1.381 236 Y CB 0.529 38.930 38.460 -0.098 0.000 1.273 236 Y HN -0.357 nan 8.280 nan 0.000 0.546 237 K N 7.347 126.596 120.400 -1.918 0.000 2.471 237 K HA 0.250 4.574 4.320 0.006 0.000 0.252 237 K C -2.484 173.323 176.600 -1.322 0.000 0.938 237 K CA -1.832 53.682 56.287 -1.288 0.000 0.796 237 K CB 1.858 33.760 32.500 -0.998 0.000 1.161 237 K HN 0.364 nan 8.250 nan 0.000 0.425 238 P HA -0.161 nan 4.420 nan 0.000 0.223 238 P C 0.957 178.134 177.300 -0.205 0.000 1.144 238 P CA 1.141 64.132 63.100 -0.181 0.000 0.783 238 P CB 0.207 31.884 31.700 -0.038 0.000 0.771 239 S N -2.635 112.907 115.700 -0.263 0.000 2.603 239 S HA 0.024 4.497 4.470 0.006 0.000 0.220 239 S C 0.594 175.186 174.600 -0.013 0.000 0.967 239 S CA -0.266 57.858 58.200 -0.125 0.000 0.920 239 S CB -1.049 62.096 63.200 -0.090 0.000 0.773 239 S HN -0.150 nan 8.310 nan 0.000 0.529 240 F N 3.690 123.562 119.950 -0.130 0.000 2.607 240 F HA 0.347 4.878 4.527 0.006 0.000 0.374 240 F C -2.018 173.614 175.800 -0.280 0.000 1.104 240 F CA -2.643 55.316 58.000 -0.068 0.000 1.296 240 F CB -0.625 38.362 39.000 -0.023 0.000 1.085 240 F HN 0.055 nan 8.300 nan 0.000 0.584 241 P HA 0.058 nan 4.420 nan 0.000 0.269 241 P C -0.875 175.944 177.300 -0.802 0.000 1.209 241 P CA -0.124 62.480 63.100 -0.827 0.000 0.776 241 P CB 0.445 31.172 31.700 -1.620 0.000 0.876 242 K N 2.782 122.812 120.400 -0.618 0.000 2.299 242 K HA 0.241 4.564 4.320 0.006 0.000 0.268 242 K C -0.537 175.860 176.600 -0.338 0.000 1.075 242 K CA -0.263 55.814 56.287 -0.350 0.000 0.936 242 K CB 0.874 33.260 32.500 -0.190 0.000 1.228 242 K HN 0.498 nan 8.250 nan 0.000 0.454 243 W N 1.025 122.296 121.300 -0.048 0.000 2.448 243 W HA 0.421 5.085 4.660 0.006 0.000 0.339 243 W C 0.339 176.868 176.519 0.017 0.000 1.124 243 W CA -0.952 56.387 57.345 -0.010 0.000 1.262 243 W CB 1.427 30.895 29.460 0.014 0.000 1.251 243 W HN 0.460 nan 8.180 nan 0.000 0.597 244 A N 2.638 125.614 122.820 0.259 0.000 2.302 244 A HA 0.461 4.785 4.320 0.006 0.000 0.285 244 A C 0.165 177.860 177.584 0.185 0.000 1.105 244 A CA -0.606 51.536 52.037 0.175 0.000 0.816 244 A CB 0.499 19.573 19.000 0.123 0.000 1.067 244 A HN 0.685 nan 8.150 nan 0.000 0.489 245 R N 1.145 121.747 120.500 0.170 0.000 2.543 245 R HA 0.210 4.554 4.340 0.006 0.000 0.277 245 R C -0.346 176.029 176.300 0.125 0.000 1.074 245 R CA 0.054 56.257 56.100 0.172 0.000 1.076 245 R CB 0.342 30.761 30.300 0.198 0.000 0.993 245 R HN 0.847 nan 8.270 nan 0.000 0.459 246 Q N 1.682 121.539 119.800 0.094 0.000 2.205 246 Q HA 0.164 4.508 4.340 0.006 0.000 0.249 246 Q C -0.925 175.118 176.000 0.071 0.000 0.948 246 Q CA -0.858 54.974 55.803 0.050 0.000 0.895 246 Q CB 1.318 30.049 28.738 -0.011 0.000 1.249 246 Q HN 0.555 nan 8.270 nan 0.000 0.458 247 D N 0.769 121.208 120.400 0.064 0.000 2.389 247 D HA 0.010 4.653 4.640 0.006 0.000 0.247 247 D C 0.356 176.714 176.300 0.096 0.000 1.128 247 D CA 0.145 54.212 54.000 0.112 0.000 0.884 247 D CB 0.578 41.420 40.800 0.070 0.000 1.194 247 D HN 0.421 nan 8.370 nan 0.000 0.441 248 F N 1.148 121.064 119.950 -0.057 0.000 2.269 248 F HA -0.202 4.329 4.527 0.006 0.000 0.301 248 F C 2.655 178.392 175.800 -0.105 0.000 1.082 248 F CA 1.000 58.941 58.000 -0.099 0.000 1.360 248 F CB -0.500 38.428 39.000 -0.121 0.000 1.041 248 F HN 0.334 nan 8.300 nan 0.000 0.512 249 S N -0.129 115.625 115.700 0.090 0.000 2.400 249 S HA -0.292 4.182 4.470 0.006 0.000 0.232 249 S C 2.030 176.612 174.600 -0.030 0.000 1.025 249 S CA 1.526 59.736 58.200 0.017 0.000 0.993 249 S CB -0.624 62.587 63.200 0.018 0.000 0.808 249 S HN 0.553 nan 8.310 nan 0.000 0.478 250 K N 0.617 120.992 120.400 -0.042 0.000 2.262 250 K HA 0.145 4.468 4.320 0.006 0.000 0.200 250 K C 1.756 178.279 176.600 -0.128 0.000 1.049 250 K CA 0.763 57.007 56.287 -0.071 0.000 0.979 250 K CB -0.022 32.446 32.500 -0.054 0.000 0.773 250 K HN 0.313 nan 8.250 nan 0.000 0.474 251 V N 1.114 120.916 119.914 -0.187 0.000 2.407 251 V HA -0.107 4.017 4.120 0.006 0.000 0.245 251 V C 1.447 177.369 176.094 -0.287 0.000 1.041 251 V CA 1.463 63.586 62.300 -0.295 0.000 1.040 251 V CB 0.741 32.256 31.823 -0.514 0.000 0.671 251 V HN 0.391 nan 8.190 nan 0.000 0.455 252 V N -2.075 117.695 119.914 -0.240 0.000 2.711 252 V HA 0.445 4.569 4.120 0.006 0.000 0.335 252 V C -2.572 173.424 176.094 -0.163 0.000 1.235 252 V CA -1.836 60.324 62.300 -0.233 0.000 1.250 252 V CB 0.106 31.743 31.823 -0.310 0.000 1.469 252 V HN 0.301 nan 8.190 nan 0.000 0.646 253 P HA 0.319 nan 4.420 nan 0.000 0.268 253 P C -2.477 174.769 177.300 -0.089 0.000 1.205 253 P CA -0.772 62.275 63.100 -0.088 0.000 0.771 253 P CB 0.724 32.381 31.700 -0.072 0.000 0.858 254 P HA 0.225 nan 4.420 nan 0.000 0.253 254 P C -0.260 177.016 177.300 -0.040 0.000 1.863 254 P CA -0.740 62.332 63.100 -0.047 0.000 1.145 254 P CB 0.069 31.750 31.700 -0.031 0.000 1.666 255 L N 2.329 123.509 121.223 -0.072 0.000 2.525 255 L HA 0.076 4.420 4.340 0.006 0.000 0.278 255 L C 0.474 177.324 176.870 -0.033 0.000 1.218 255 L CA 0.307 55.105 54.840 -0.070 0.000 0.878 255 L CB -0.251 41.697 42.059 -0.186 0.000 1.127 255 L HN 0.139 nan 8.230 nan 0.000 0.492 256 D N 1.940 122.353 120.400 0.022 0.000 2.384 256 D HA 0.025 4.668 4.640 0.006 0.000 0.244 256 D C 0.790 177.097 176.300 0.011 0.000 1.251 256 D CA -0.182 53.841 54.000 0.038 0.000 0.961 256 D CB 0.408 41.264 40.800 0.095 0.000 1.116 256 D HN 0.608 nan 8.370 nan 0.000 0.484 257 E N -0.517 119.696 120.200 0.022 0.000 2.118 257 E HA -0.198 4.155 4.350 0.006 0.000 0.195 257 E C 1.115 177.725 176.600 0.017 0.000 0.992 257 E CA 1.420 57.824 56.400 0.006 0.000 0.804 257 E CB -0.227 29.481 29.700 0.013 0.000 0.741 257 E HN 0.467 nan 8.360 nan 0.000 0.458 258 D N -0.954 119.499 120.400 0.088 0.000 2.097 258 D HA -0.091 4.553 4.640 0.006 0.000 0.197 258 D C 1.854 178.103 176.300 -0.085 0.000 0.984 258 D CA 1.460 55.573 54.000 0.188 0.000 0.826 258 D CB -0.653 40.363 40.800 0.360 0.000 0.973 258 D HN 0.363 nan 8.370 nan 0.000 0.460 259 G N 1.116 109.729 108.800 -0.312 0.000 2.446 259 G HA2 -0.281 3.683 3.960 0.006 0.000 0.217 259 G HA3 -0.281 3.683 3.960 0.006 0.000 0.217 259 G C 1.708 176.348 174.900 -0.434 0.000 1.168 259 G CA 0.469 45.064 45.100 -0.841 0.000 0.771 259 G HN 0.222 nan 8.290 nan 0.000 0.551 260 R N 0.318 120.666 120.500 -0.255 0.000 2.081 260 R HA -0.044 4.300 4.340 0.006 0.000 0.235 260 R C 2.907 179.025 176.300 -0.304 0.000 1.131 260 R CA 1.353 57.337 56.100 -0.193 0.000 0.960 260 R CB -0.647 29.597 30.300 -0.093 0.000 0.856 260 R HN 0.434 nan 8.270 nan 0.000 0.436 261 S N 1.270 116.835 115.700 -0.226 0.000 2.359 261 S HA -0.147 4.327 4.470 0.006 0.000 0.224 261 S C 1.970 176.408 174.600 -0.269 0.000 1.035 261 S CA 1.119 59.210 58.200 -0.182 0.000 1.018 261 S CB -0.177 63.057 63.200 0.058 0.000 0.876 261 S HN 0.229 nan 8.310 nan 0.000 0.448 262 L N 1.394 122.321 121.223 -0.494 0.000 2.017 262 L HA 0.065 4.409 4.340 0.006 0.000 0.208 262 L C 2.229 178.926 176.870 -0.287 0.000 1.073 262 L CA 1.855 56.307 54.840 -0.646 0.000 0.745 262 L CB -1.179 40.337 42.059 -0.906 0.000 0.894 262 L HN 0.466 nan 8.230 nan 0.000 0.432 263 L N -0.351 120.765 121.223 -0.178 0.000 2.013 263 L HA -0.230 4.113 4.340 0.006 0.000 0.212 263 L C 2.826 179.619 176.870 -0.130 0.000 1.073 263 L CA 2.313 57.128 54.840 -0.041 0.000 0.753 263 L CB -1.078 40.965 42.059 -0.027 0.000 0.890 263 L HN 0.646 nan 8.230 nan 0.000 0.432 264 S N -1.405 114.015 115.700 -0.467 0.000 2.370 264 S HA -0.281 4.192 4.470 0.006 0.000 0.226 264 S C 1.866 176.099 174.600 -0.611 0.000 1.033 264 S CA 1.433 59.175 58.200 -0.763 0.000 1.011 264 S CB -0.758 61.763 63.200 -1.133 0.000 0.852 264 S HN 0.704 nan 8.310 nan 0.000 0.457 265 Q N 0.226 119.734 119.800 -0.487 0.000 2.230 265 Q HA 0.138 4.482 4.340 0.006 0.000 0.202 265 Q C 2.176 178.053 176.000 -0.206 0.000 0.963 265 Q CA 1.224 56.761 55.803 -0.443 0.000 0.866 265 Q CB -0.314 28.367 28.738 -0.095 0.000 0.931 265 Q HN 0.649 nan 8.270 nan 0.000 0.452 266 M N -0.131 119.387 119.600 -0.136 0.000 2.492 266 M HA -0.018 4.466 4.480 0.006 0.000 0.262 266 M C 1.112 177.381 176.300 -0.052 0.000 1.090 266 M CA 0.901 56.183 55.300 -0.030 0.000 1.110 266 M CB 0.374 32.968 32.600 -0.010 0.000 1.407 266 M HN 0.130 nan 8.290 nan 0.000 0.470 267 L N -1.044 120.088 121.223 -0.153 0.000 2.910 267 L HA 0.188 4.532 4.340 0.006 0.000 0.252 267 L C 0.072 176.974 176.870 0.053 0.000 1.195 267 L CA -0.479 54.229 54.840 -0.220 0.000 1.003 267 L CB -0.347 41.503 42.059 -0.348 0.000 1.328 267 L HN 0.138 nan 8.230 nan 0.000 0.540 268 H N -0.449 118.674 119.070 0.089 0.000 3.001 268 H HA -0.060 4.499 4.556 0.006 0.000 0.334 268 H C 0.609 175.967 175.328 0.051 0.000 1.034 268 H CA 0.618 56.700 56.048 0.056 0.000 1.420 268 H CB 0.764 30.545 29.762 0.031 0.000 1.405 268 H HN 0.038 nan 8.280 nan 0.000 0.593 269 Y N 0.796 121.187 120.300 0.151 0.000 2.114 269 Y HA -0.194 4.359 4.550 0.006 0.000 0.284 269 Y C 1.446 176.739 175.900 -1.012 0.000 1.143 269 Y CA 1.542 59.491 58.100 -0.251 0.000 1.135 269 Y CB -0.082 38.361 38.460 -0.029 0.000 0.980 269 Y HN 0.582 nan 8.280 nan 0.000 0.499 270 D N 0.552 120.568 120.400 -0.640 0.000 2.401 270 D HA 0.009 4.653 4.640 0.006 0.000 0.254 270 D C -1.947 174.133 176.300 -0.367 0.000 1.192 270 D CA -1.732 51.769 54.000 -0.832 0.000 0.885 270 D CB 1.300 41.912 40.800 -0.314 0.000 1.147 270 D HN 0.036 nan 8.370 nan 0.000 0.478 271 P HA -0.043 nan 4.420 nan 0.000 0.223 271 P C 0.784 178.092 177.300 0.013 0.000 1.151 271 P CA 0.668 63.738 63.100 -0.050 0.000 0.787 271 P CB 0.337 32.065 31.700 0.046 0.000 0.788 272 N N -0.582 118.121 118.700 0.004 0.000 2.446 272 N HA -0.010 4.733 4.740 0.006 0.000 0.179 272 N C 1.329 176.844 175.510 0.009 0.000 1.054 272 N CA 0.754 53.821 53.050 0.028 0.000 0.905 272 N CB 0.137 38.651 38.487 0.046 0.000 0.973 272 N HN 0.298 nan 8.380 nan 0.000 0.448 273 K N 0.536 120.918 120.400 -0.031 0.000 2.334 273 K HA 0.108 4.431 4.320 0.006 0.000 0.195 273 K C 0.746 177.376 176.600 0.051 0.000 1.045 273 K CA -0.232 56.009 56.287 -0.076 0.000 1.004 273 K CB 0.558 32.896 32.500 -0.270 0.000 0.837 273 K HN -0.011 nan 8.250 nan 0.000 0.510 274 R N 2.258 122.830 120.500 0.120 0.000 2.538 274 R HA 0.029 4.372 4.340 0.006 0.000 0.282 274 R C 0.034 176.441 176.300 0.179 0.000 1.009 274 R CA 0.009 56.240 56.100 0.218 0.000 1.063 274 R CB 0.155 30.562 30.300 0.179 0.000 0.945 274 R HN 0.113 nan 8.270 nan 0.000 0.414 275 I N 3.329 124.014 120.570 0.192 0.000 2.813 275 I HA -0.087 4.086 4.170 0.006 0.000 0.287 275 I C 0.329 176.531 176.117 0.142 0.000 1.196 275 I CA 0.519 61.912 61.300 0.155 0.000 1.421 275 I CB 0.723 38.807 38.000 0.140 0.000 1.365 275 I HN 0.808 nan 8.210 nan 0.000 0.591 276 S N 5.711 121.490 115.700 0.132 0.000 2.652 276 S HA 0.452 4.926 4.470 0.006 0.000 0.270 276 S C 0.980 175.667 174.600 0.145 0.000 1.243 276 S CA -0.220 58.062 58.200 0.136 0.000 0.999 276 S CB 1.692 64.958 63.200 0.110 0.000 0.973 276 S HN 0.812 nan 8.310 nan 0.000 0.544 277 A N 1.594 124.516 122.820 0.169 0.000 1.902 277 A HA -0.092 4.231 4.320 0.006 0.000 0.217 277 A C 2.162 179.789 177.584 0.072 0.000 1.181 277 A CA 1.892 53.999 52.037 0.117 0.000 0.623 277 A CB -1.005 18.053 19.000 0.097 0.000 0.818 277 A HN 0.940 nan 8.150 nan 0.000 0.443 278 K N -0.394 120.050 120.400 0.073 0.000 2.057 278 K HA -0.066 4.257 4.320 0.006 0.000 0.207 278 K C 2.129 178.780 176.600 0.085 0.000 1.049 278 K CA 1.341 57.659 56.287 0.052 0.000 0.931 278 K CB -0.341 32.187 32.500 0.047 0.000 0.714 278 K HN 0.380 nan 8.250 nan 0.000 0.440 279 A N 0.722 123.606 122.820 0.108 0.000 1.898 279 A HA -0.079 4.244 4.320 0.006 0.000 0.216 279 A C 2.318 180.017 177.584 0.192 0.000 1.181 279 A CA 1.794 53.911 52.037 0.134 0.000 0.620 279 A CB -0.916 18.161 19.000 0.127 0.000 0.819 279 A HN 0.444 nan 8.150 nan 0.000 0.442 280 A N -0.143 122.796 122.820 0.199 0.000 1.940 280 A HA -0.107 4.216 4.320 0.006 0.000 0.219 280 A C 2.105 179.941 177.584 0.419 0.000 1.176 280 A CA 1.563 53.772 52.037 0.286 0.000 0.631 280 A CB -0.659 18.476 19.000 0.224 0.000 0.814 280 A HN 0.490 nan 8.150 nan 0.000 0.446 281 L N -1.145 120.216 121.223 0.231 0.000 2.191 281 L HA -0.178 4.166 4.340 0.006 0.000 0.212 281 L C 2.698 179.799 176.870 0.386 0.000 1.103 281 L CA 0.915 55.865 54.840 0.184 0.000 0.769 281 L CB -0.293 41.750 42.059 -0.027 0.000 0.908 281 L HN 0.453 nan 8.230 nan 0.000 0.438 282 A N -2.401 120.609 122.820 0.318 0.000 2.275 282 A HA -0.040 4.283 4.320 0.006 0.000 0.212 282 A C 0.956 178.713 177.584 0.287 0.000 1.201 282 A CA -0.165 52.032 52.037 0.265 0.000 0.843 282 A CB -0.512 18.586 19.000 0.164 0.000 0.873 282 A HN 0.308 nan 8.150 nan 0.000 0.492 283 H N 0.816 120.065 119.070 0.300 0.000 2.897 283 H HA 0.076 4.635 4.556 0.006 0.000 0.347 283 H C -1.756 173.674 175.328 0.169 0.000 1.068 283 H CA -1.060 55.111 56.048 0.206 0.000 1.426 283 H CB 1.081 30.950 29.762 0.177 0.000 1.410 283 H HN -0.002 nan 8.280 nan 0.000 0.597 284 P HA -0.190 nan 4.420 nan 0.000 0.220 284 P C 1.398 178.777 177.300 0.133 0.000 1.144 284 P CA 0.891 63.975 63.100 -0.026 0.000 0.800 284 P CB -0.217 31.390 31.700 -0.156 0.000 0.772 285 F N -0.395 119.639 119.950 0.139 0.000 2.192 285 F HA -0.166 4.365 4.527 0.006 0.000 0.301 285 F C 1.407 177.013 175.800 -0.324 0.000 1.079 285 F CA 1.380 59.281 58.000 -0.165 0.000 1.303 285 F CB -0.708 38.020 39.000 -0.454 0.000 1.024 285 F HN -0.170 nan 8.300 nan 0.000 0.494 286 F N -0.039 119.944 119.950 0.056 0.000 2.692 286 F HA 0.108 4.639 4.527 0.005 0.000 0.303 286 F C 2.232 177.902 175.800 -0.216 0.000 1.114 286 F CA 0.029 57.913 58.000 -0.194 0.000 1.361 286 F CB -1.104 37.841 39.000 -0.091 0.000 1.063 286 F HN 0.068 nan 8.300 nan 0.000 0.550 287 Q N 1.332 121.122 119.800 -0.016 0.000 2.135 287 Q HA -0.211 4.133 4.340 0.006 0.000 0.204 287 Q C 0.665 176.615 176.000 -0.084 0.000 0.981 287 Q CA 1.977 57.761 55.803 -0.031 0.000 0.856 287 Q CB -0.128 28.595 28.738 -0.024 0.000 0.902 287 Q HN 0.501 nan 8.270 nan 0.000 0.425 288 D N -0.604 119.717 120.400 -0.132 0.000 2.559 288 D HA 0.053 4.696 4.640 0.006 0.000 0.234 288 D C 0.194 176.389 176.300 -0.176 0.000 1.226 288 D CA -0.361 53.558 54.000 -0.135 0.000 0.830 288 D CB -0.246 40.483 40.800 -0.118 0.000 1.028 288 D HN -0.046 nan 8.370 nan 0.000 0.492 289 V N 1.381 121.158 119.914 -0.228 0.000 2.763 289 V HA 0.365 4.489 4.120 0.006 0.000 0.306 289 V C 0.392 176.353 176.094 -0.221 0.000 1.059 289 V CA 0.946 63.078 62.300 -0.279 0.000 1.138 289 V CB 0.770 32.273 31.823 -0.534 0.000 0.940 289 V HN 0.640 nan 8.190 nan 0.000 0.489 290 T N 3.252 117.708 114.554 -0.164 0.000 2.716 290 T HA 0.493 4.847 4.350 0.006 0.000 0.286 290 T C -0.667 173.990 174.700 -0.071 0.000 1.052 290 T CA -0.868 61.169 62.100 -0.105 0.000 1.024 290 T CB 1.680 70.499 68.868 -0.081 0.000 1.349 290 T HN 0.680 nan 8.240 nan 0.000 0.525 291 K N 1.809 122.185 120.400 -0.040 0.000 2.624 291 K HA 0.451 4.775 4.320 0.006 0.000 0.200 291 K C -2.666 173.920 176.600 -0.023 0.000 1.036 291 K CA -1.555 54.724 56.287 -0.014 0.000 1.029 291 K CB 0.511 33.020 32.500 0.016 0.000 1.317 291 K HN 0.424 nan 8.250 nan 0.000 0.555 292 P HA 0.109 nan 4.420 nan 0.000 0.274 292 P C -0.974 176.309 177.300 -0.029 0.000 1.256 292 P CA -0.668 62.407 63.100 -0.041 0.000 0.795 292 P CB 0.828 32.491 31.700 -0.062 0.000 1.038 293 V N 2.516 122.426 119.914 -0.007 0.000 2.370 293 V HA 0.341 4.464 4.120 0.006 0.000 0.283 293 V C -1.773 174.346 176.094 0.041 0.000 1.023 293 V CA -1.375 60.934 62.300 0.015 0.000 0.857 293 V CB 0.894 32.732 31.823 0.024 0.000 0.985 293 V HN 0.647 nan 8.190 nan 0.000 0.443 294 P HA 0.206 nan 4.420 nan 0.000 0.276 294 P C -0.755 176.665 177.300 0.201 0.000 1.252 294 P CA -0.425 62.754 63.100 0.132 0.000 0.802 294 P CB 0.819 32.481 31.700 -0.064 0.000 1.035 295 H N 1.734 120.919 119.070 0.193 0.000 2.640 295 H HA 0.355 4.915 4.556 0.006 0.000 0.297 295 H C -0.796 174.649 175.328 0.196 0.000 1.073 295 H CA -0.562 55.571 56.048 0.142 0.000 1.305 295 H CB 0.289 30.117 29.762 0.111 0.000 1.404 295 H HN 0.254 nan 8.280 nan 0.000 0.459 296 L N 5.551 126.704 121.223 -0.116 0.000 2.296 296 L HA 0.340 4.683 4.340 0.006 0.000 0.286 296 L C 0.197 176.917 176.870 -0.250 0.000 1.023 296 L CA -0.904 53.863 54.840 -0.121 0.000 0.812 296 L CB 1.536 43.543 42.059 -0.087 0.000 1.223 296 L HN 0.445 nan 8.230 nan 0.000 0.421 297 R N 4.525 124.910 120.500 -0.191 0.000 2.346 297 R HA 0.484 4.827 4.340 0.006 0.000 0.309 297 R C -0.430 175.838 176.300 -0.052 0.000 1.119 297 R CA -0.392 55.617 56.100 -0.152 0.000 1.112 297 R CB 0.114 30.335 30.300 -0.132 0.000 1.132 297 R HN 0.558 nan 8.270 nan 0.000 0.538 298 L N 0.000 121.194 121.223 -0.048 0.000 2.949 298 L HA 0.000 4.343 4.340 0.006 0.000 0.249 298 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 298 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502