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 2dsi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLYFIGLGL YDERDITVKG LEIAKKCDYV FAEFYTSLMA GTTLGRIQKL DATA SEQUENCE IGKEIRVLSR EDVELNFENI VLPLAKENDV AFLTPGDPLV ATTHAELRIR DATA SEQUENCE AKRAGVESYV IHAPSIYSAV GITGLHIYKF GKSATVAYPE GNWFPTSYYD DATA SEQUENCE VIKENAERGL HTLLFLDIKA RKRMYMTANE AMELLLKVED MKKGGVFTDD DATA SEQUENCE TLVVVLARAG SLNPTIRAGY VKDLIREDFG DPPHILIVPG KLHIVEAEYL DATA SEQUENCE VEIAGAPREI LRVNV 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 V N 1.195 121.092 119.914 -0.029 0.000 3.206 2 V HA 0.747 4.867 4.120 0.000 0.000 0.305 2 V C -2.182 173.836 176.094 -0.126 0.000 1.257 2 V CA -0.702 61.545 62.300 -0.088 0.000 1.057 2 V CB 2.549 34.251 31.823 -0.201 0.000 1.075 2 V HN 0.206 nan 8.190 nan 0.000 0.443 3 L N 3.916 125.060 121.223 -0.133 0.000 2.356 3 L HA 0.706 5.046 4.340 0.000 0.000 0.277 3 L C -1.759 175.049 176.870 -0.103 0.000 0.996 3 L CA -0.108 54.671 54.840 -0.100 0.000 0.822 3 L CB 1.553 43.567 42.059 -0.074 0.000 1.256 3 L HN 0.652 nan 8.230 nan 0.000 0.413 4 Y N 4.673 125.007 120.300 0.057 0.000 2.352 4 Y HA 0.537 5.087 4.550 0.000 0.000 0.339 4 Y C -0.770 175.140 175.900 0.018 0.000 0.992 4 Y CA -0.264 57.908 58.100 0.120 0.000 1.100 4 Y CB 1.551 40.064 38.460 0.088 0.000 1.192 4 Y HN 0.421 nan 8.280 nan 0.000 0.458 5 F N 4.530 124.654 119.950 0.290 0.000 2.361 5 F HA 0.494 5.021 4.527 0.000 0.000 0.364 5 F C -0.214 175.639 175.800 0.089 0.000 1.120 5 F CA -0.605 57.508 58.000 0.189 0.000 1.102 5 F CB 0.517 39.594 39.000 0.128 0.000 1.183 5 F HN 0.205 nan 8.300 nan 0.000 0.476 6 I N 3.013 123.668 120.570 0.143 0.000 2.389 6 I HA 0.425 4.595 4.170 0.000 0.000 0.288 6 I C 0.571 176.683 176.117 -0.008 0.000 0.999 6 I CA -0.790 60.541 61.300 0.052 0.000 1.129 6 I CB 1.628 39.635 38.000 0.010 0.000 1.288 6 I HN 0.626 nan 8.210 nan 0.000 0.444 7 G N 5.463 114.268 108.800 0.009 0.000 2.444 7 G HA2 0.451 4.411 3.960 0.000 0.000 0.268 7 G HA3 0.451 4.411 3.960 0.000 0.000 0.268 7 G C 0.471 175.374 174.900 0.005 0.000 1.203 7 G CA -0.414 44.688 45.100 0.002 0.000 0.835 7 G HN 0.686 nan 8.290 nan 0.000 0.543 8 L N 1.504 122.729 121.223 0.003 0.000 2.616 8 L HA 0.316 4.656 4.340 0.000 0.000 0.229 8 L C 1.528 178.428 176.870 0.051 0.000 1.110 8 L CA 0.656 55.514 54.840 0.031 0.000 0.884 8 L CB -0.579 41.515 42.059 0.060 0.000 1.115 8 L HN 0.975 nan 8.230 nan 0.000 0.481 9 G N -0.049 108.784 108.800 0.055 0.000 2.660 9 G HA2 -0.242 3.718 3.960 0.000 0.000 0.247 9 G HA3 -0.242 3.718 3.960 0.000 0.000 0.247 9 G C 0.187 175.136 174.900 0.083 0.000 1.328 9 G CA -0.272 44.870 45.100 0.069 0.000 0.884 9 G HN 0.003 nan 8.290 nan 0.000 0.531 10 L N -1.601 119.681 121.223 0.098 0.000 2.023 10 L HA 0.146 4.486 4.340 0.000 0.000 0.205 10 L C 2.335 179.316 176.870 0.185 0.000 1.073 10 L CA 2.115 57.029 54.840 0.123 0.000 0.745 10 L CB -0.293 41.831 42.059 0.109 0.000 0.900 10 L HN 0.615 nan 8.230 nan 0.000 0.435 11 Y N -0.150 120.161 120.300 0.019 0.000 2.817 11 Y HA 0.119 4.669 4.550 0.000 0.000 0.257 11 Y C 0.361 176.262 175.900 0.001 0.000 1.055 11 Y CA -0.389 57.716 58.100 0.007 0.000 1.319 11 Y CB 0.382 38.846 38.460 0.008 0.000 1.481 11 Y HN 0.303 nan 8.280 nan 0.000 0.471 12 D N -0.720 119.690 120.400 0.017 0.000 2.525 12 D HA 0.129 4.769 4.640 0.000 0.000 0.249 12 D C 0.811 177.099 176.300 -0.020 0.000 1.072 12 D CA -0.139 53.800 54.000 -0.103 0.000 1.067 12 D CB 0.189 40.948 40.800 -0.067 0.000 1.282 12 D HN 0.169 nan 8.370 nan 0.000 0.587 13 E N 0.396 120.574 120.200 -0.037 0.000 2.265 13 E HA -0.241 4.109 4.350 0.000 0.000 0.196 13 E C 1.071 177.678 176.600 0.012 0.000 0.996 13 E CA 0.927 57.322 56.400 -0.008 0.000 0.832 13 E CB -0.296 29.392 29.700 -0.020 0.000 0.756 13 E HN 0.499 nan 8.360 nan 0.000 0.491 14 R N 0.537 121.049 120.500 0.019 0.000 2.313 14 R HA 0.046 4.386 4.340 0.000 0.000 0.199 14 R C 0.509 176.832 176.300 0.039 0.000 0.958 14 R CA 0.471 56.587 56.100 0.027 0.000 1.047 14 R CB 0.200 30.518 30.300 0.030 0.000 0.955 14 R HN 0.124 nan 8.270 nan 0.000 0.481 15 D N 0.805 121.234 120.400 0.049 0.000 2.340 15 D HA 0.010 4.650 4.640 0.000 0.000 0.220 15 D C 0.641 176.969 176.300 0.047 0.000 1.039 15 D CA 0.267 54.301 54.000 0.057 0.000 0.866 15 D CB 0.279 41.127 40.800 0.079 0.000 0.913 15 D HN 0.251 nan 8.370 nan 0.000 0.523 16 I N 1.623 122.215 120.570 0.035 0.000 2.638 16 I HA 0.006 4.176 4.170 0.000 0.000 0.286 16 I C 0.678 176.810 176.117 0.024 0.000 1.088 16 I CA -0.302 61.014 61.300 0.027 0.000 1.397 16 I CB 0.949 38.958 38.000 0.015 0.000 1.414 16 I HN -0.092 nan 8.210 nan 0.000 0.566 17 T N 3.220 117.789 114.554 0.025 0.000 2.868 17 T HA 0.169 4.519 4.350 0.000 0.000 0.292 17 T C 1.231 175.934 174.700 0.006 0.000 1.028 17 T CA -0.808 61.306 62.100 0.023 0.000 1.059 17 T CB 1.554 70.443 68.868 0.035 0.000 0.991 17 T HN 0.439 nan 8.240 nan 0.000 0.531 18 V N 1.766 121.682 119.914 0.005 0.000 2.332 18 V HA -0.181 3.939 4.120 0.000 0.000 0.248 18 V C 2.838 178.920 176.094 -0.020 0.000 1.055 18 V CA 2.339 64.635 62.300 -0.006 0.000 1.038 18 V CB -0.949 30.872 31.823 -0.003 0.000 0.651 18 V HN 1.051 nan 8.190 nan 0.000 0.450 19 K N 0.281 120.672 120.400 -0.015 0.000 2.032 19 K HA -0.179 4.141 4.320 0.000 0.000 0.209 19 K C 2.181 178.742 176.600 -0.065 0.000 1.048 19 K CA 1.883 58.150 56.287 -0.033 0.000 0.927 19 K CB -0.710 31.784 32.500 -0.009 0.000 0.712 19 K HN 0.473 nan 8.250 nan 0.000 0.441 20 G N 1.535 110.308 108.800 -0.046 0.000 2.440 20 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 20 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 20 G C 1.414 176.267 174.900 -0.079 0.000 1.154 20 G CA 0.933 45.994 45.100 -0.065 0.000 0.767 20 G HN 0.315 nan 8.290 nan 0.000 0.552 21 L N 0.527 121.718 121.223 -0.053 0.000 2.005 21 L HA 0.052 4.392 4.340 0.000 0.000 0.207 21 L C 2.636 179.465 176.870 -0.068 0.000 1.072 21 L CA 1.897 56.708 54.840 -0.050 0.000 0.744 21 L CB -0.544 41.498 42.059 -0.030 0.000 0.895 21 L HN 0.090 nan 8.230 nan 0.000 0.433 22 E N -0.041 120.118 120.200 -0.069 0.000 2.118 22 E HA -0.225 4.125 4.350 0.000 0.000 0.195 22 E C 2.338 178.870 176.600 -0.114 0.000 0.992 22 E CA 1.786 58.140 56.400 -0.076 0.000 0.804 22 E CB -0.352 29.311 29.700 -0.063 0.000 0.741 22 E HN 0.602 nan 8.360 nan 0.000 0.458 23 I N 0.585 121.052 120.570 -0.172 0.000 2.286 23 I HA -0.185 3.985 4.170 0.000 0.000 0.245 23 I C 2.424 178.396 176.117 -0.242 0.000 1.104 23 I CA 0.834 61.961 61.300 -0.289 0.000 1.397 23 I CB -0.307 37.377 38.000 -0.527 0.000 1.072 23 I HN -0.009 nan 8.210 nan 0.000 0.417 24 A N 0.954 123.668 122.820 -0.177 0.000 1.908 24 A HA -0.240 4.080 4.320 0.000 0.000 0.218 24 A C 2.282 179.822 177.584 -0.074 0.000 1.181 24 A CA 1.658 53.633 52.037 -0.103 0.000 0.627 24 A CB -0.502 18.458 19.000 -0.067 0.000 0.818 24 A HN 0.301 nan 8.150 nan 0.000 0.445 25 K N -0.558 119.798 120.400 -0.073 0.000 2.160 25 K HA -0.129 4.191 4.320 0.000 0.000 0.206 25 K C 1.260 177.824 176.600 -0.060 0.000 1.047 25 K CA 1.331 57.582 56.287 -0.059 0.000 0.930 25 K CB -0.041 32.427 32.500 -0.053 0.000 0.720 25 K HN 0.205 nan 8.250 nan 0.000 0.450 26 K N 0.029 120.389 120.400 -0.067 0.000 2.404 26 K HA 0.090 4.410 4.320 0.000 0.000 0.194 26 K C 0.433 177.010 176.600 -0.039 0.000 1.023 26 K CA 0.067 56.322 56.287 -0.054 0.000 1.094 26 K CB -0.075 32.394 32.500 -0.052 0.000 0.841 26 K HN 0.089 nan 8.250 nan 0.000 0.523 27 C N 1.963 121.243 119.300 -0.033 0.000 2.604 27 C HA 0.119 4.579 4.460 0.000 0.000 0.396 27 C C 1.833 176.784 174.990 -0.065 0.000 1.282 27 C CA -0.591 58.431 59.018 0.006 0.000 2.292 27 C CB 0.514 28.288 27.740 0.057 0.000 2.633 27 C HN 0.476 nan 8.230 nan 0.000 0.620 28 D N -0.365 119.980 120.400 -0.093 0.000 2.213 28 D HA 0.029 4.669 4.640 0.000 0.000 0.205 28 D C -0.384 175.558 176.300 -0.597 0.000 0.961 28 D CA 1.598 55.398 54.000 -0.334 0.000 0.853 28 D CB 0.166 40.771 40.800 -0.325 0.000 0.967 28 D HN 0.619 nan 8.370 nan 0.000 0.496 29 Y N -0.394 119.900 120.300 -0.011 0.000 2.457 29 Y HA 0.408 4.958 4.550 0.000 0.000 0.343 29 Y C -0.404 175.449 175.900 -0.078 0.000 0.994 29 Y CA -0.958 57.090 58.100 -0.087 0.000 1.031 29 Y CB 2.357 40.788 38.460 -0.048 0.000 1.246 29 Y HN -0.414 nan 8.280 nan 0.000 0.449 30 V N 4.620 124.497 119.914 -0.062 0.000 2.483 30 V HA 0.479 4.599 4.120 0.000 0.000 0.297 30 V C -0.855 175.140 176.094 -0.164 0.000 1.027 30 V CA -0.953 61.332 62.300 -0.025 0.000 0.855 30 V CB 0.880 32.694 31.823 -0.014 0.000 0.995 30 V HN 0.539 nan 8.190 nan 0.000 0.424 31 F N 2.302 122.327 119.950 0.126 0.000 2.557 31 F HA 0.953 5.480 4.527 0.000 0.000 0.336 31 F C 0.477 176.353 175.800 0.127 0.000 1.058 31 F CA -0.491 57.605 58.000 0.160 0.000 0.988 31 F CB 2.056 41.180 39.000 0.206 0.000 1.275 31 F HN 0.627 nan 8.300 nan 0.000 0.488 32 A N 0.917 123.909 122.820 0.287 0.000 2.597 32 A HA 0.671 4.991 4.320 0.000 0.000 0.292 32 A C -1.818 175.647 177.584 -0.199 0.000 1.057 32 A CA -0.890 51.035 52.037 -0.188 0.000 0.674 32 A CB 1.587 20.387 19.000 -0.333 0.000 1.278 32 A HN 0.731 nan 8.150 nan 0.000 0.416 33 E N -0.561 119.280 120.200 -0.598 0.000 2.288 33 E HA 0.780 5.130 4.350 0.000 0.000 0.268 33 E C -1.447 174.712 176.600 -0.735 0.000 0.885 33 E CA -0.554 55.640 56.400 -0.342 0.000 0.767 33 E CB 1.286 30.898 29.700 -0.147 0.000 1.220 33 E HN 0.368 nan 8.360 nan 0.000 0.427 34 F N 1.777 121.735 119.950 0.013 0.000 2.790 34 F HA 0.235 4.762 4.527 0.000 0.000 0.371 34 F C -0.279 175.574 175.800 0.088 0.000 1.293 34 F CA -0.660 57.340 58.000 0.000 0.000 1.205 34 F CB 0.245 39.269 39.000 0.040 0.000 1.047 34 F HN 0.616 nan 8.300 nan 0.000 0.510 35 Y N -2.659 117.756 120.300 0.192 0.000 2.498 35 Y HA 0.173 4.723 4.550 0.000 0.000 0.259 35 Y C 1.968 177.945 175.900 0.128 0.000 1.086 35 Y CA 0.589 58.791 58.100 0.170 0.000 1.287 35 Y CB -1.096 37.448 38.460 0.140 0.000 1.146 35 Y HN 0.037 nan 8.280 nan 0.000 0.523 36 T N -2.383 112.049 114.554 -0.203 0.000 3.023 36 T HA 0.174 4.524 4.350 0.000 0.000 0.266 36 T C 0.778 175.471 174.700 -0.011 0.000 1.093 36 T CA 0.739 62.778 62.100 -0.102 0.000 1.129 36 T CB -0.230 68.484 68.868 -0.257 0.000 0.899 36 T HN 0.280 nan 8.240 nan 0.000 0.491 37 S N -0.695 115.021 115.700 0.027 0.000 2.615 37 S HA 0.609 5.079 4.470 0.000 0.000 0.269 37 S C -2.379 172.261 174.600 0.067 0.000 1.161 37 S CA -1.010 57.221 58.200 0.053 0.000 0.817 37 S CB 1.444 64.660 63.200 0.027 0.000 1.131 37 S HN 0.389 nan 8.310 nan 0.000 0.467 38 L N 2.763 123.982 121.223 -0.007 0.000 2.305 38 L HA 0.675 5.015 4.340 0.000 0.000 0.284 38 L C -0.928 175.896 176.870 -0.078 0.000 1.013 38 L CA -0.145 54.622 54.840 -0.122 0.000 0.819 38 L CB 1.099 42.867 42.059 -0.485 0.000 1.227 38 L HN 0.779 nan 8.230 nan 0.000 0.417 39 M N 5.554 125.113 119.600 -0.068 0.000 2.111 39 M HA 0.355 4.835 4.480 0.000 0.000 0.351 39 M C 0.835 177.016 176.300 -0.198 0.000 1.214 39 M CA -0.278 54.971 55.300 -0.085 0.000 1.120 39 M CB 1.465 34.029 32.600 -0.061 0.000 1.443 39 M HN 0.827 nan 8.290 nan 0.000 0.429 40 A N 2.270 124.977 122.820 -0.188 0.000 2.278 40 A HA 0.339 4.659 4.320 0.000 0.000 0.212 40 A C 1.443 178.717 177.584 -0.516 0.000 1.213 40 A CA 0.515 52.422 52.037 -0.217 0.000 0.840 40 A CB -0.298 18.707 19.000 0.009 0.000 0.866 40 A HN 0.940 nan 8.150 nan 0.000 0.489 41 G N -1.941 106.237 108.800 -1.036 0.000 3.519 41 G HA2 0.413 4.373 3.960 0.000 0.000 0.269 41 G HA3 0.413 4.373 3.960 0.000 0.000 0.269 41 G C 0.192 174.762 174.900 -0.551 0.000 1.028 41 G CA 0.837 45.185 45.100 -1.252 0.000 0.809 41 G HN 0.398 nan 8.290 nan 0.000 0.521 42 T N -0.379 113.948 114.554 -0.379 0.000 2.647 42 T HA 0.700 5.050 4.350 0.000 0.000 0.295 42 T C -0.993 173.579 174.700 -0.214 0.000 1.126 42 T CA 0.439 62.397 62.100 -0.238 0.000 1.040 42 T CB 1.562 70.313 68.868 -0.196 0.000 1.472 42 T HN 0.432 nan 8.240 nan 0.000 0.500 43 T N -0.123 114.319 114.554 -0.186 0.000 2.843 43 T HA 0.502 4.852 4.350 0.000 0.000 0.302 43 T C 0.768 175.348 174.700 -0.200 0.000 1.232 43 T CA -0.542 61.442 62.100 -0.193 0.000 1.009 43 T CB 1.138 69.930 68.868 -0.127 0.000 1.254 43 T HN 0.449 nan 8.240 nan 0.000 0.504 44 L N 2.086 123.175 121.223 -0.224 0.000 2.013 44 L HA 0.152 4.492 4.340 0.000 0.000 0.212 44 L C 2.583 179.407 176.870 -0.076 0.000 1.073 44 L CA 2.957 57.696 54.840 -0.168 0.000 0.753 44 L CB -1.286 40.703 42.059 -0.116 0.000 0.890 44 L HN 1.017 nan 8.230 nan 0.000 0.432 45 G N -0.887 107.872 108.800 -0.068 0.000 2.476 45 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 45 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 45 G C 1.764 176.639 174.900 -0.041 0.000 1.164 45 G CA 0.999 46.073 45.100 -0.044 0.000 0.768 45 G HN 0.427 nan 8.290 nan 0.000 0.560 46 R N -0.233 120.234 120.500 -0.055 0.000 2.120 46 R HA 0.070 4.410 4.340 0.000 0.000 0.234 46 R C 2.582 178.861 176.300 -0.034 0.000 1.123 46 R CA 0.966 57.038 56.100 -0.046 0.000 0.975 46 R CB -0.296 29.968 30.300 -0.060 0.000 0.866 46 R HN 0.429 nan 8.270 nan 0.000 0.446 47 I N 0.469 121.019 120.570 -0.033 0.000 2.233 47 I HA -0.245 3.925 4.170 0.000 0.000 0.243 47 I C 2.346 178.466 176.117 0.005 0.000 1.093 47 I CA 1.238 62.537 61.300 -0.002 0.000 1.380 47 I CB -0.318 37.702 38.000 0.035 0.000 1.067 47 I HN 0.190 nan 8.210 nan 0.000 0.413 48 Q N 0.857 120.658 119.800 0.002 0.000 2.096 48 Q HA -0.272 4.069 4.340 0.000 0.000 0.204 48 Q C 2.259 178.252 176.000 -0.012 0.000 0.982 48 Q CA 1.654 57.456 55.803 -0.001 0.000 0.850 48 Q CB -0.153 28.583 28.738 -0.003 0.000 0.901 48 Q HN 0.385 nan 8.270 nan 0.000 0.422 49 K N 0.552 120.943 120.400 -0.015 0.000 2.057 49 K HA -0.193 4.128 4.320 0.000 0.000 0.207 49 K C 2.042 178.633 176.600 -0.016 0.000 1.049 49 K CA 0.917 57.194 56.287 -0.017 0.000 0.931 49 K CB -0.078 32.410 32.500 -0.019 0.000 0.714 49 K HN 0.098 nan 8.250 nan 0.000 0.440 50 L N 1.342 122.557 121.223 -0.014 0.000 2.027 50 L HA -0.070 4.270 4.340 0.000 0.000 0.206 50 L C 1.961 178.822 176.870 -0.016 0.000 1.074 50 L CA 1.546 56.379 54.840 -0.013 0.000 0.745 50 L CB -0.155 41.898 42.059 -0.010 0.000 0.898 50 L HN 0.222 nan 8.230 nan 0.000 0.433 51 I N -0.598 119.964 120.570 -0.014 0.000 2.617 51 I HA 0.017 4.187 4.170 0.000 0.000 0.256 51 I C 1.553 177.654 176.117 -0.028 0.000 1.167 51 I CA 0.819 62.107 61.300 -0.021 0.000 1.469 51 I CB -0.605 37.386 38.000 -0.015 0.000 1.098 51 I HN 0.518 nan 8.210 nan 0.000 0.436 52 G N 1.864 110.648 108.800 -0.025 0.000 2.160 52 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 52 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 52 G C 0.024 174.901 174.900 -0.038 0.000 1.022 52 G CA 0.023 45.105 45.100 -0.030 0.000 0.741 52 G HN 0.248 nan 8.290 nan 0.000 0.508 53 K N -0.297 120.082 120.400 -0.035 0.000 2.512 53 K HA 0.435 4.755 4.320 0.000 0.000 0.263 53 K C -0.533 176.045 176.600 -0.037 0.000 0.966 53 K CA -0.910 55.349 56.287 -0.046 0.000 0.851 53 K CB 1.779 34.246 32.500 -0.055 0.000 1.395 53 K HN 0.230 nan 8.250 nan 0.000 0.440 54 E N 2.553 122.725 120.200 -0.045 0.000 2.259 54 E HA 0.195 4.545 4.350 0.000 0.000 0.281 54 E C -0.734 175.837 176.600 -0.048 0.000 1.037 54 E CA -0.255 56.124 56.400 -0.036 0.000 0.854 54 E CB 0.522 30.201 29.700 -0.035 0.000 1.051 54 E HN 0.406 nan 8.360 nan 0.000 0.409 55 I N 5.404 125.965 120.570 -0.016 0.000 2.307 55 I HA 0.245 4.415 4.170 0.000 0.000 0.289 55 I C 0.628 176.752 176.117 0.012 0.000 1.021 55 I CA -0.505 60.794 61.300 -0.003 0.000 1.224 55 I CB 1.070 39.115 38.000 0.075 0.000 1.376 55 I HN 0.278 nan 8.210 nan 0.000 0.470 56 R N 6.374 126.833 120.500 -0.069 0.000 2.248 56 R HA 0.396 4.736 4.340 0.000 0.000 0.328 56 R C -1.071 175.333 176.300 0.174 0.000 1.067 56 R CA -0.436 55.672 56.100 0.012 0.000 0.924 56 R CB 0.861 31.109 30.300 -0.087 0.000 1.013 56 R HN 0.422 nan 8.270 nan 0.000 0.454 57 V N 7.166 127.200 119.914 0.201 0.000 2.461 57 V HA 0.201 4.321 4.120 0.000 0.000 0.275 57 V C 0.427 176.681 176.094 0.266 0.000 1.047 57 V CA -0.319 62.137 62.300 0.260 0.000 0.955 57 V CB 1.107 33.105 31.823 0.292 0.000 0.988 57 V HN 0.665 nan 8.190 nan 0.000 0.471 58 L N 4.582 125.991 121.223 0.309 0.000 2.334 58 L HA 0.579 4.919 4.340 0.000 0.000 0.275 58 L C 0.692 177.751 176.870 0.315 0.000 1.036 58 L CA -0.261 54.758 54.840 0.299 0.000 0.807 58 L CB 2.018 44.280 42.059 0.339 0.000 1.231 58 L HN 0.788 nan 8.230 nan 0.000 0.438 59 S N 1.233 117.062 115.700 0.215 0.000 2.686 59 S HA 0.301 4.771 4.470 0.000 0.000 0.270 59 S C 0.927 175.532 174.600 0.009 0.000 1.194 59 S CA -0.627 57.651 58.200 0.129 0.000 0.990 59 S CB 1.398 64.623 63.200 0.042 0.000 1.029 59 S HN 0.721 nan 8.310 nan 0.000 0.560 60 R N 0.424 120.657 120.500 -0.445 0.000 2.081 60 R HA -0.145 4.195 4.340 0.000 0.000 0.235 60 R C 2.238 178.411 176.300 -0.211 0.000 1.131 60 R CA 1.876 57.514 56.100 -0.770 0.000 0.960 60 R CB -0.513 29.205 30.300 -0.971 0.000 0.856 60 R HN 0.924 nan 8.270 nan 0.000 0.436 61 E N 0.160 120.279 120.200 -0.134 0.000 2.072 61 E HA -0.196 4.154 4.350 0.000 0.000 0.191 61 E C 1.246 177.846 176.600 0.001 0.000 0.985 61 E CA 1.577 57.945 56.400 -0.054 0.000 0.801 61 E CB 0.007 29.679 29.700 -0.046 0.000 0.750 61 E HN 0.352 nan 8.360 nan 0.000 0.452 62 D N 0.144 120.562 120.400 0.031 0.000 2.104 62 D HA -0.166 4.474 4.640 0.000 0.000 0.194 62 D C 2.061 178.416 176.300 0.091 0.000 0.994 62 D CA 1.438 55.473 54.000 0.058 0.000 0.830 62 D CB -0.196 40.660 40.800 0.092 0.000 0.959 62 D HN 0.141 nan 8.370 nan 0.000 0.452 63 V N 1.328 121.338 119.914 0.161 0.000 2.221 63 V HA -0.199 3.921 4.120 0.000 0.000 0.242 63 V C 2.351 178.521 176.094 0.126 0.000 1.041 63 V CA 1.623 64.048 62.300 0.208 0.000 0.995 63 V CB -0.588 31.419 31.823 0.307 0.000 0.635 63 V HN 0.148 nan 8.190 nan 0.000 0.448 64 E N -0.281 119.976 120.200 0.094 0.000 2.219 64 E HA -0.199 4.151 4.350 0.000 0.000 0.198 64 E C 2.007 178.624 176.600 0.028 0.000 0.998 64 E CA 1.327 57.755 56.400 0.047 0.000 0.818 64 E CB -0.071 29.641 29.700 0.019 0.000 0.741 64 E HN 0.531 nan 8.360 nan 0.000 0.477 65 L N -1.103 120.137 121.223 0.027 0.000 2.577 65 L HA 0.115 4.455 4.340 0.000 0.000 0.225 65 L C 0.647 177.526 176.870 0.015 0.000 1.053 65 L CA 0.365 55.213 54.840 0.013 0.000 0.866 65 L CB 0.294 42.352 42.059 -0.003 0.000 1.132 65 L HN -0.063 nan 8.230 nan 0.000 0.486 66 N N -1.035 117.678 118.700 0.022 0.000 2.433 66 N HA 0.085 4.825 4.740 0.000 0.000 0.270 66 N C 0.738 176.229 175.510 -0.032 0.000 1.354 66 N CA -0.196 52.848 53.050 -0.011 0.000 0.889 66 N CB 0.446 38.913 38.487 -0.034 0.000 1.285 66 N HN -0.001 nan 8.380 nan 0.000 0.503 67 F N 2.691 122.551 119.950 -0.149 0.000 2.134 67 F HA -0.155 4.372 4.527 0.000 0.000 0.299 67 F C 2.418 178.073 175.800 -0.242 0.000 1.097 67 F CA 1.480 59.334 58.000 -0.244 0.000 1.264 67 F CB 0.287 39.142 39.000 -0.241 0.000 1.001 67 F HN 0.191 nan 8.300 nan 0.000 0.479 68 E N -0.507 119.654 120.200 -0.065 0.000 2.478 68 E HA -0.155 4.195 4.350 0.000 0.000 0.198 68 E C 0.859 177.352 176.600 -0.179 0.000 1.046 68 E CA 1.251 57.574 56.400 -0.128 0.000 0.870 68 E CB -0.893 28.791 29.700 -0.027 0.000 0.818 68 E HN 0.595 nan 8.360 nan 0.000 0.527 69 N N -0.126 118.463 118.700 -0.184 0.000 2.294 69 N HA 0.249 4.989 4.740 0.000 0.000 0.186 69 N C 1.614 176.995 175.510 -0.216 0.000 1.107 69 N CA -0.003 52.950 53.050 -0.161 0.000 0.884 69 N CB 0.557 38.983 38.487 -0.101 0.000 1.030 69 N HN 0.068 nan 8.380 nan 0.000 0.482 70 I N -0.528 119.848 120.570 -0.323 0.000 3.039 70 I HA 0.036 4.206 4.170 0.000 0.000 0.270 70 I C 1.449 177.158 176.117 -0.680 0.000 1.150 70 I CA 0.479 61.548 61.300 -0.385 0.000 1.448 70 I CB 0.329 38.129 38.000 -0.334 0.000 1.197 70 I HN -0.082 nan 8.210 nan 0.000 0.450 71 V N 0.814 120.126 119.914 -1.003 0.000 2.521 71 V HA -0.009 4.112 4.120 0.000 0.000 0.239 71 V C 2.236 177.878 176.094 -0.753 0.000 1.053 71 V CA 0.728 62.274 62.300 -1.257 0.000 1.073 71 V CB -0.208 30.495 31.823 -1.866 0.000 0.746 71 V HN 0.251 nan 8.190 nan 0.000 0.476 72 L N 0.284 121.097 121.223 -0.684 0.000 2.079 72 L HA -0.129 4.211 4.340 0.000 0.000 0.210 72 L C -0.110 176.618 176.870 -0.236 0.000 1.081 72 L CA 1.743 56.360 54.840 -0.371 0.000 0.752 72 L CB -1.915 39.989 42.059 -0.258 0.000 0.896 72 L HN 0.363 nan 8.230 nan 0.000 0.433 73 P HA -0.178 nan 4.420 nan 0.000 0.216 73 P C 1.917 179.140 177.300 -0.128 0.000 1.150 73 P CA 1.356 64.363 63.100 -0.155 0.000 0.837 73 P CB 0.094 31.703 31.700 -0.153 0.000 0.786 74 L N -1.412 119.716 121.223 -0.159 0.000 2.217 74 L HA -0.041 4.299 4.340 0.000 0.000 0.211 74 L C 2.276 179.134 176.870 -0.020 0.000 1.107 74 L CA 0.992 55.769 54.840 -0.106 0.000 0.783 74 L CB -0.975 40.972 42.059 -0.187 0.000 0.919 74 L HN -0.067 nan 8.230 nan 0.000 0.442 75 A N 0.052 122.837 122.820 -0.059 0.000 2.216 75 A HA -0.149 4.171 4.320 0.000 0.000 0.214 75 A C 2.155 179.731 177.584 -0.014 0.000 1.160 75 A CA 1.134 53.155 52.037 -0.026 0.000 0.725 75 A CB -0.291 18.663 19.000 -0.077 0.000 0.784 75 A HN 0.362 nan 8.150 nan 0.000 0.472 76 K N -0.527 119.859 120.400 -0.022 0.000 2.305 76 K HA 0.007 4.327 4.320 0.000 0.000 0.199 76 K C 0.589 177.194 176.600 0.008 0.000 1.047 76 K CA 0.957 57.237 56.287 -0.012 0.000 0.976 76 K CB 0.218 32.704 32.500 -0.024 0.000 0.765 76 K HN 0.386 nan 8.250 nan 0.000 0.474 77 E N 0.068 120.282 120.200 0.024 0.000 2.601 77 E HA 0.174 4.524 4.350 0.000 0.000 0.219 77 E C -0.204 176.439 176.600 0.072 0.000 0.964 77 E CA 0.070 56.495 56.400 0.042 0.000 1.050 77 E CB 0.561 30.286 29.700 0.042 0.000 1.068 77 E HN 0.199 nan 8.360 nan 0.000 0.496 78 N N 0.809 119.565 118.700 0.093 0.000 2.732 78 N HA 0.196 4.936 4.740 0.000 0.000 0.259 78 N C -1.350 174.228 175.510 0.112 0.000 1.402 78 N CA -0.580 52.546 53.050 0.127 0.000 0.829 78 N CB 1.370 40.016 38.487 0.265 0.000 1.495 78 N HN -0.211 nan 8.380 nan 0.000 0.511 79 D N 0.687 121.151 120.400 0.108 0.000 2.316 79 D HA 0.387 5.027 4.640 0.000 0.000 0.245 79 D C -0.596 175.811 176.300 0.179 0.000 1.171 79 D CA 0.121 54.197 54.000 0.127 0.000 0.856 79 D CB 0.993 41.876 40.800 0.138 0.000 1.090 79 D HN 0.069 nan 8.370 nan 0.000 0.476 80 V N 1.512 121.538 119.914 0.187 0.000 2.715 80 V HA 0.849 4.969 4.120 0.000 0.000 0.310 80 V C -0.012 176.231 176.094 0.249 0.000 1.054 80 V CA -0.957 61.485 62.300 0.236 0.000 0.928 80 V CB 1.857 33.804 31.823 0.206 0.000 1.007 80 V HN 0.611 nan 8.190 nan 0.000 0.437 81 A N 3.375 126.355 122.820 0.265 0.000 2.386 81 A HA 0.870 5.190 4.320 0.000 0.000 0.311 81 A C -1.471 176.279 177.584 0.277 0.000 1.068 81 A CA -0.406 51.775 52.037 0.241 0.000 0.743 81 A CB 1.354 20.452 19.000 0.163 0.000 1.258 81 A HN 0.748 nan 8.150 nan 0.000 0.429 82 F N 3.331 123.268 119.950 -0.021 0.000 2.403 82 F HA 0.631 5.158 4.527 0.000 0.000 0.355 82 F C -0.972 174.793 175.800 -0.059 0.000 1.119 82 F CA -1.343 56.627 58.000 -0.050 0.000 1.007 82 F CB 0.900 39.765 39.000 -0.225 0.000 1.194 82 F HN 0.466 nan 8.300 nan 0.000 0.443 83 L N 5.245 126.216 121.223 -0.421 0.000 2.343 83 L HA 0.745 5.085 4.340 0.000 0.000 0.275 83 L C 0.119 176.523 176.870 -0.776 0.000 1.056 83 L CA -0.668 53.902 54.840 -0.450 0.000 0.804 83 L CB 1.790 43.702 42.059 -0.245 0.000 1.203 83 L HN 0.720 nan 8.230 nan 0.000 0.440 84 T N -0.289 113.950 114.554 -0.524 0.000 2.868 84 T HA 0.566 4.916 4.350 0.000 0.000 0.306 84 T C -2.941 171.627 174.700 -0.220 0.000 1.224 84 T CA -2.030 59.777 62.100 -0.488 0.000 1.012 84 T CB 2.304 70.945 68.868 -0.378 0.000 1.221 84 T HN 0.168 nan 8.240 nan 0.000 0.499 85 P HA 0.449 nan 4.420 nan 0.000 0.272 85 P C 1.219 178.521 177.300 0.004 0.000 1.240 85 P CA 1.268 64.374 63.100 0.010 0.000 0.791 85 P CB 0.075 31.812 31.700 0.060 0.000 0.978 86 G N 1.404 110.229 108.800 0.042 0.000 2.614 86 G HA2 -0.251 3.709 3.960 0.000 0.000 0.303 86 G HA3 -0.251 3.709 3.960 0.000 0.000 0.303 86 G C -0.446 174.485 174.900 0.052 0.000 1.270 86 G CA 0.215 45.348 45.100 0.055 0.000 0.988 86 G HN 0.678 nan 8.290 nan 0.000 0.551 87 D N 1.810 122.249 120.400 0.065 0.000 2.232 87 D HA 0.376 5.016 4.640 0.000 0.000 0.242 87 D C -0.416 175.922 176.300 0.064 0.000 1.093 87 D CA -1.356 52.698 54.000 0.090 0.000 0.845 87 D CB 1.720 42.600 40.800 0.133 0.000 1.124 87 D HN 0.095 nan 8.370 nan 0.000 0.467 88 P HA -0.134 nan 4.420 nan 0.000 0.217 88 P C 1.133 178.507 177.300 0.123 0.000 1.148 88 P CA 0.945 64.106 63.100 0.102 0.000 0.834 88 P CB 0.414 32.187 31.700 0.121 0.000 0.783 89 L N -1.067 120.183 121.223 0.044 0.000 2.818 89 L HA 0.218 4.558 4.340 0.000 0.000 0.243 89 L C 0.300 177.132 176.870 -0.063 0.000 1.185 89 L CA -0.346 54.483 54.840 -0.019 0.000 0.988 89 L CB 0.654 42.686 42.059 -0.044 0.000 1.292 89 L HN -0.278 nan 8.230 nan 0.000 0.519 90 V N 0.785 120.659 119.914 -0.067 0.000 2.398 90 V HA 0.509 4.629 4.120 0.000 0.000 0.286 90 V C 1.004 176.962 176.094 -0.227 0.000 1.026 90 V CA -0.260 61.959 62.300 -0.134 0.000 0.868 90 V CB 1.311 33.094 31.823 -0.066 0.000 0.982 90 V HN 0.374 nan 8.190 nan 0.000 0.443 91 A N 3.579 126.211 122.820 -0.314 0.000 2.832 91 A HA -0.161 4.160 4.320 0.000 0.000 0.280 91 A C 0.681 178.040 177.584 -0.374 0.000 1.464 91 A CA 1.470 53.232 52.037 -0.458 0.000 0.804 91 A CB -2.101 16.363 19.000 -0.894 0.000 1.020 91 A HN 1.491 nan 8.150 nan 0.000 0.563 92 T N -5.040 109.323 114.554 -0.318 0.000 2.716 92 T HA 0.742 5.092 4.350 0.000 0.000 0.286 92 T C 0.460 174.965 174.700 -0.324 0.000 1.052 92 T CA 0.493 62.350 62.100 -0.404 0.000 1.024 92 T CB 1.580 70.044 68.868 -0.674 0.000 1.349 92 T HN 1.348 nan 8.240 nan 0.000 0.525 93 T N -2.028 112.310 114.554 -0.359 0.000 3.228 93 T HA 0.234 4.584 4.350 0.000 0.000 0.278 93 T C 0.735 175.365 174.700 -0.118 0.000 1.014 93 T CA -0.355 61.633 62.100 -0.186 0.000 0.904 93 T CB -0.490 68.309 68.868 -0.114 0.000 1.110 93 T HN 0.656 nan 8.240 nan 0.000 0.541 94 H N 1.475 120.491 119.070 -0.091 0.000 2.491 94 H HA 0.277 4.833 4.556 0.000 0.000 0.290 94 H C 2.455 177.638 175.328 -0.241 0.000 1.050 94 H CA 0.804 56.783 56.048 -0.115 0.000 1.309 94 H CB -0.521 29.228 29.762 -0.022 0.000 1.392 94 H HN 0.607 nan 8.280 nan 0.000 0.554 95 A N 1.199 123.950 122.820 -0.115 0.000 1.908 95 A HA -0.207 4.113 4.320 0.000 0.000 0.218 95 A C 2.353 179.836 177.584 -0.168 0.000 1.181 95 A CA 1.723 53.646 52.037 -0.190 0.000 0.627 95 A CB -0.321 18.598 19.000 -0.135 0.000 0.818 95 A HN 0.362 nan 8.150 nan 0.000 0.445 96 E N 0.389 120.524 120.200 -0.110 0.000 2.209 96 E HA -0.166 4.184 4.350 0.000 0.000 0.196 96 E C 1.783 178.334 176.600 -0.081 0.000 0.993 96 E CA 0.985 57.337 56.400 -0.082 0.000 0.819 96 E CB -0.280 29.384 29.700 -0.059 0.000 0.745 96 E HN 0.691 nan 8.360 nan 0.000 0.477 97 L N 0.016 121.166 121.223 -0.121 0.000 2.275 97 L HA -0.095 4.245 4.340 0.000 0.000 0.215 97 L C 2.683 179.577 176.870 0.039 0.000 1.119 97 L CA 0.753 55.523 54.840 -0.117 0.000 0.790 97 L CB -0.278 41.570 42.059 -0.352 0.000 0.919 97 L HN -0.003 nan 8.230 nan 0.000 0.443 98 R N 0.039 120.493 120.500 -0.076 0.000 2.148 98 R HA -0.021 4.319 4.340 0.000 0.000 0.223 98 R C 2.207 178.510 176.300 0.005 0.000 1.088 98 R CA 0.985 57.070 56.100 -0.026 0.000 0.985 98 R CB -0.167 30.027 30.300 -0.177 0.000 0.880 98 R HN 0.372 nan 8.270 nan 0.000 0.451 99 I N 0.473 121.031 120.570 -0.020 0.000 2.353 99 I HA -0.226 3.944 4.170 0.000 0.000 0.248 99 I C 2.307 178.433 176.117 0.015 0.000 1.119 99 I CA 1.215 62.508 61.300 -0.012 0.000 1.417 99 I CB -0.225 37.761 38.000 -0.023 0.000 1.078 99 I HN 0.107 nan 8.210 nan 0.000 0.421 100 R N 0.987 121.509 120.500 0.037 0.000 2.081 100 R HA -0.115 4.225 4.340 0.000 0.000 0.235 100 R C 2.497 178.840 176.300 0.072 0.000 1.131 100 R CA 1.462 57.598 56.100 0.061 0.000 0.960 100 R CB -0.502 29.862 30.300 0.106 0.000 0.856 100 R HN 0.347 nan 8.270 nan 0.000 0.436 101 A N 1.842 124.729 122.820 0.112 0.000 1.877 101 A HA -0.235 4.085 4.320 0.000 0.000 0.216 101 A C 2.118 179.727 177.584 0.041 0.000 1.186 101 A CA 1.636 53.731 52.037 0.097 0.000 0.620 101 A CB -0.442 18.657 19.000 0.165 0.000 0.822 101 A HN 0.263 nan 8.150 nan 0.000 0.443 102 K N -0.329 120.088 120.400 0.029 0.000 2.009 102 K HA -0.188 4.132 4.320 0.000 0.000 0.210 102 K C 2.201 178.801 176.600 0.001 0.000 1.049 102 K CA 1.654 57.943 56.287 0.004 0.000 0.929 102 K CB -0.255 32.240 32.500 -0.008 0.000 0.714 102 K HN 0.432 nan 8.250 nan 0.000 0.440 103 R N -0.273 120.229 120.500 0.003 0.000 2.200 103 R HA -0.087 4.253 4.340 0.000 0.000 0.234 103 R C 1.877 178.174 176.300 -0.004 0.000 1.127 103 R CA 1.029 57.128 56.100 -0.002 0.000 0.989 103 R CB -0.163 30.137 30.300 -0.001 0.000 0.869 103 R HN 0.245 nan 8.270 nan 0.000 0.459 104 A N 0.226 123.045 122.820 -0.003 0.000 2.307 104 A HA 0.273 4.593 4.320 0.000 0.000 0.218 104 A C 1.177 178.753 177.584 -0.014 0.000 1.228 104 A CA 0.473 52.502 52.037 -0.014 0.000 0.857 104 A CB 0.049 19.035 19.000 -0.023 0.000 0.897 104 A HN 0.381 nan 8.150 nan 0.000 0.495 105 G N -0.946 107.849 108.800 -0.008 0.000 2.198 105 G HA2 -0.155 3.805 3.960 0.000 0.000 0.257 105 G HA3 -0.155 3.805 3.960 0.000 0.000 0.257 105 G C -0.093 174.803 174.900 -0.006 0.000 1.042 105 G CA 0.290 45.385 45.100 -0.008 0.000 0.791 105 G HN 0.898 nan 8.290 nan 0.000 0.502 106 V N 0.686 120.598 119.914 -0.003 0.000 2.409 106 V HA 0.441 4.561 4.120 0.000 0.000 0.291 106 V C 0.144 176.242 176.094 0.006 0.000 1.020 106 V CA -1.341 60.959 62.300 -0.000 0.000 0.848 106 V CB 1.801 33.619 31.823 -0.007 0.000 0.990 106 V HN 0.314 nan 8.190 nan 0.000 0.430 107 E N 2.959 123.163 120.200 0.008 0.000 2.360 107 E HA 0.370 4.720 4.350 0.000 0.000 0.269 107 E C 0.139 176.739 176.600 0.000 0.000 1.022 107 E CA 0.032 56.423 56.400 -0.015 0.000 0.887 107 E CB 1.584 31.306 29.700 0.037 0.000 0.990 107 E HN 0.804 nan 8.360 nan 0.000 0.426 108 S N 2.104 117.759 115.700 -0.074 0.000 2.568 108 S HA 0.706 5.176 4.470 0.000 0.000 0.293 108 S C -1.057 173.468 174.600 -0.124 0.000 1.089 108 S CA -0.788 57.445 58.200 0.056 0.000 0.945 108 S CB 0.914 64.281 63.200 0.278 0.000 1.077 108 S HN 0.351 nan 8.310 nan 0.000 0.485 109 Y N -0.102 120.252 120.300 0.090 0.000 2.545 109 Y HA 0.657 5.207 4.550 0.000 0.000 0.348 109 Y C -0.515 175.549 175.900 0.273 0.000 1.002 109 Y CA -1.076 57.112 58.100 0.148 0.000 1.039 109 Y CB 2.203 40.758 38.460 0.158 0.000 1.271 109 Y HN 0.622 nan 8.280 nan 0.000 0.467 110 V N 4.245 124.329 119.914 0.285 0.000 2.448 110 V HA 0.447 4.567 4.120 0.000 0.000 0.295 110 V C -0.897 175.181 176.094 -0.026 0.000 1.025 110 V CA -0.669 61.698 62.300 0.112 0.000 0.859 110 V CB 1.488 33.243 31.823 -0.113 0.000 0.988 110 V HN 0.459 nan 8.190 nan 0.000 0.431 111 I N 4.928 125.483 120.570 -0.025 0.000 2.382 111 I HA 0.417 4.587 4.170 0.000 0.000 0.285 111 I C 0.390 176.437 176.117 -0.116 0.000 1.007 111 I CA -0.279 60.989 61.300 -0.054 0.000 1.142 111 I CB 0.900 38.908 38.000 0.013 0.000 1.289 111 I HN 0.549 nan 8.210 nan 0.000 0.453 112 H N 4.216 123.334 119.070 0.080 0.000 2.660 112 H HA 0.770 5.326 4.556 0.000 0.000 0.374 112 H C -0.050 175.307 175.328 0.049 0.000 1.291 112 H CA -0.369 55.716 56.048 0.062 0.000 1.437 112 H CB 1.181 30.976 29.762 0.054 0.000 1.509 112 H HN 0.670 nan 8.280 nan 0.000 0.614 113 A N 1.332 124.261 122.820 0.182 0.000 2.594 113 A HA 0.475 4.795 4.320 0.000 0.000 0.291 113 A C -2.736 174.908 177.584 0.101 0.000 1.105 113 A CA -1.691 50.412 52.037 0.110 0.000 0.694 113 A CB 0.915 19.960 19.000 0.076 0.000 1.291 113 A HN 0.376 nan 8.150 nan 0.000 0.410 114 P HA 0.217 nan 4.420 nan 0.000 0.264 114 P C -0.338 177.009 177.300 0.079 0.000 1.183 114 P CA 0.524 63.664 63.100 0.067 0.000 0.763 114 P CB 0.808 32.541 31.700 0.056 0.000 0.807 115 S N 2.362 118.113 115.700 0.083 0.000 2.566 115 S HA 0.343 4.813 4.470 0.000 0.000 0.298 115 S C 0.918 175.585 174.600 0.112 0.000 1.083 115 S CA -0.685 57.583 58.200 0.113 0.000 0.978 115 S CB 0.570 63.860 63.200 0.150 0.000 1.073 115 S HN 0.300 nan 8.310 nan 0.000 0.491 116 I N 4.050 124.709 120.570 0.149 0.000 2.361 116 I HA -0.010 4.160 4.170 0.000 0.000 0.251 116 I C 1.673 177.847 176.117 0.096 0.000 1.133 116 I CA 1.540 62.914 61.300 0.123 0.000 1.413 116 I CB -0.641 37.475 38.000 0.192 0.000 1.073 116 I HN 0.901 nan 8.210 nan 0.000 0.424 117 Y N 0.894 121.223 120.300 0.048 0.000 2.241 117 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 117 Y C 2.658 178.466 175.900 -0.154 0.000 1.166 117 Y CA 1.859 59.942 58.100 -0.027 0.000 1.203 117 Y CB -0.431 38.075 38.460 0.076 0.000 0.977 117 Y HN 0.435 nan 8.280 nan 0.000 0.529 118 S N -1.497 114.129 115.700 -0.123 0.000 2.506 118 S HA 0.257 4.727 4.470 0.000 0.000 0.219 118 S C 2.046 176.538 174.600 -0.181 0.000 1.031 118 S CA 0.131 58.195 58.200 -0.226 0.000 0.911 118 S CB -0.462 62.676 63.200 -0.103 0.000 0.812 118 S HN 0.333 nan 8.310 nan 0.000 0.497 119 A N 2.372 125.130 122.820 -0.104 0.000 2.070 119 A HA 0.051 4.371 4.320 0.000 0.000 0.220 119 A C 2.279 179.787 177.584 -0.126 0.000 1.159 119 A CA 1.494 53.482 52.037 -0.082 0.000 0.656 119 A CB -1.244 17.738 19.000 -0.030 0.000 0.800 119 A HN 1.175 nan 8.150 nan 0.000 0.453 120 V N -2.011 117.778 119.914 -0.208 0.000 2.982 120 V HA -0.072 4.048 4.120 0.000 0.000 0.265 120 V C 2.030 178.002 176.094 -0.203 0.000 1.122 120 V CA 1.593 63.753 62.300 -0.232 0.000 1.143 120 V CB -1.774 29.800 31.823 -0.415 0.000 0.726 120 V HN 0.387 nan 8.190 nan 0.000 0.507 121 G N 0.283 108.960 108.800 -0.205 0.000 2.470 121 G HA2 -0.215 3.746 3.960 0.000 0.000 0.220 121 G HA3 -0.215 3.746 3.960 0.000 0.000 0.220 121 G C 1.458 176.265 174.900 -0.155 0.000 1.121 121 G CA 0.890 45.895 45.100 -0.158 0.000 0.766 121 G HN 0.594 nan 8.290 nan 0.000 0.553 122 I N 1.831 122.337 120.570 -0.108 0.000 2.916 122 I HA -0.114 4.056 4.170 0.000 0.000 0.267 122 I C 2.755 178.860 176.117 -0.021 0.000 1.263 122 I CA 1.568 62.838 61.300 -0.050 0.000 1.471 122 I CB 0.055 38.053 38.000 -0.004 0.000 1.089 122 I HN 0.301 nan 8.210 nan 0.000 0.468 123 T N -2.792 111.716 114.554 -0.076 0.000 3.118 123 T HA 0.167 4.517 4.350 0.000 0.000 0.260 123 T C 1.554 176.146 174.700 -0.179 0.000 1.139 123 T CA 0.578 62.670 62.100 -0.013 0.000 1.085 123 T CB 0.192 69.042 68.868 -0.029 0.000 0.934 123 T HN 0.527 nan 8.240 nan 0.000 0.518 124 G N 1.080 109.499 108.800 -0.636 0.000 2.199 124 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 124 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 124 G C -0.028 174.629 174.900 -0.405 0.000 0.982 124 G CA 0.079 44.574 45.100 -1.009 0.000 0.632 124 G HN 0.626 nan 8.290 nan 0.000 0.529 125 L N 2.099 123.182 121.223 -0.233 0.000 2.367 125 L HA 0.376 4.716 4.340 0.000 0.000 0.275 125 L C 0.703 177.620 176.870 0.079 0.000 1.129 125 L CA -1.170 53.566 54.840 -0.173 0.000 0.839 125 L CB 0.475 42.374 42.059 -0.266 0.000 1.133 125 L HN 0.111 nan 8.230 nan 0.000 0.453 126 H N 3.939 123.046 119.070 0.062 0.000 3.046 126 H HA -0.009 4.547 4.556 0.000 0.000 0.303 126 H C 0.894 176.299 175.328 0.128 0.000 1.002 126 H CA -0.152 55.909 56.048 0.021 0.000 1.460 126 H CB 0.739 30.395 29.762 -0.176 0.000 1.493 126 H HN 0.485 nan 8.280 nan 0.000 0.559 127 I N 3.334 124.052 120.570 0.246 0.000 2.264 127 I HA -0.314 3.857 4.170 0.000 0.000 0.248 127 I C 2.265 178.498 176.117 0.194 0.000 1.111 127 I CA 1.229 62.620 61.300 0.152 0.000 1.382 127 I CB -0.682 37.279 38.000 -0.064 0.000 1.060 127 I HN 0.707 nan 8.210 nan 0.000 0.418 128 Y N 0.449 120.815 120.300 0.110 0.000 2.421 128 Y HA -0.056 4.495 4.550 0.000 0.000 0.292 128 Y C 1.850 177.801 175.900 0.085 0.000 1.136 128 Y CA 0.938 59.076 58.100 0.063 0.000 1.255 128 Y CB -1.017 37.440 38.460 -0.004 0.000 0.991 128 Y HN 0.016 nan 8.280 nan 0.000 0.552 129 K N 0.002 120.071 120.400 -0.551 0.000 2.444 129 K HA 0.096 4.416 4.320 0.000 0.000 0.193 129 K C -0.726 175.659 176.600 -0.358 0.000 1.024 129 K CA -0.213 55.724 56.287 -0.585 0.000 1.077 129 K CB -0.087 31.885 32.500 -0.879 0.000 0.833 129 K HN 0.118 nan 8.250 nan 0.000 0.517 130 F N 0.743 120.594 119.950 -0.164 0.000 2.456 130 F HA 0.183 4.710 4.527 0.000 0.000 0.358 130 F C 1.440 177.217 175.800 -0.038 0.000 1.095 130 F CA -0.295 57.666 58.000 -0.065 0.000 1.216 130 F CB 0.917 39.873 39.000 -0.073 0.000 1.125 130 F HN -0.030 nan 8.300 nan 0.000 0.549 131 G N 2.518 111.378 108.800 0.100 0.000 2.773 131 G HA2 0.210 4.170 3.960 0.000 0.000 0.186 131 G HA3 0.210 4.170 3.960 0.000 0.000 0.186 131 G C -0.613 174.380 174.900 0.154 0.000 1.411 131 G CA -0.778 44.377 45.100 0.092 0.000 1.054 131 G HN 0.534 nan 8.290 nan 0.000 0.579 132 K N -0.274 120.197 120.400 0.118 0.000 2.469 132 K HA 0.233 4.553 4.320 0.000 0.000 0.274 132 K C -0.180 176.519 176.600 0.164 0.000 0.983 132 K CA 0.116 56.484 56.287 0.135 0.000 0.974 132 K CB 0.162 32.720 32.500 0.097 0.000 0.913 132 K HN 0.312 nan 8.250 nan 0.000 0.493 133 S N 0.553 116.371 115.700 0.197 0.000 2.718 133 S HA 0.838 5.308 4.470 0.000 0.000 0.300 133 S C -1.078 173.648 174.600 0.210 0.000 1.117 133 S CA -0.666 57.659 58.200 0.207 0.000 1.002 133 S CB 1.838 65.215 63.200 0.293 0.000 1.092 133 S HN 0.793 nan 8.310 nan 0.000 0.542 134 A N 0.563 123.514 122.820 0.218 0.000 2.599 134 A HA 0.778 5.098 4.320 0.000 0.000 0.290 134 A C -1.200 176.544 177.584 0.267 0.000 1.101 134 A CA -0.744 51.438 52.037 0.243 0.000 0.674 134 A CB 1.156 20.290 19.000 0.224 0.000 1.277 134 A HN 0.575 nan 8.150 nan 0.000 0.419 135 T N 0.860 115.545 114.554 0.218 0.000 2.824 135 T HA 0.512 4.862 4.350 0.000 0.000 0.282 135 T C -0.679 173.976 174.700 -0.075 0.000 0.993 135 T CA -0.344 61.835 62.100 0.131 0.000 0.967 135 T CB 1.378 70.321 68.868 0.125 0.000 0.960 135 T HN 0.663 nan 8.240 nan 0.000 0.441 136 V N 3.292 123.029 119.914 -0.295 0.000 2.387 136 V HA 0.489 4.610 4.120 0.000 0.000 0.260 136 V C 0.670 176.488 176.094 -0.461 0.000 1.054 136 V CA -0.617 61.224 62.300 -0.765 0.000 0.967 136 V CB -0.009 31.398 31.823 -0.695 0.000 1.036 136 V HN 1.061 nan 8.190 nan 0.000 0.481 137 A N 5.330 127.960 122.820 -0.317 0.000 2.309 137 A HA 0.639 4.959 4.320 0.000 0.000 0.298 137 A C -0.545 176.974 177.584 -0.108 0.000 1.165 137 A CA -0.454 51.510 52.037 -0.121 0.000 0.821 137 A CB 0.135 19.162 19.000 0.044 0.000 1.102 137 A HN 0.648 nan 8.150 nan 0.000 0.500 138 Y N 2.447 122.696 120.300 -0.086 0.000 2.717 138 Y HA 0.203 4.753 4.550 0.000 0.000 0.330 138 Y C -1.733 174.094 175.900 -0.122 0.000 1.217 138 Y CA -0.624 57.413 58.100 -0.106 0.000 1.506 138 Y CB -0.103 38.311 38.460 -0.076 0.000 1.268 138 Y HN 0.494 nan 8.280 nan 0.000 0.561 139 P HA 0.137 nan 4.420 nan 0.000 0.275 139 P C -1.212 176.087 177.300 -0.002 0.000 1.228 139 P CA -0.417 62.597 63.100 -0.144 0.000 0.786 139 P CB 0.561 31.941 31.700 -0.534 0.000 0.927 140 E N 1.300 121.537 120.200 0.063 0.000 2.274 140 E HA 0.539 4.889 4.350 0.000 0.000 0.269 140 E C 0.222 176.880 176.600 0.096 0.000 0.891 140 E CA -0.974 55.454 56.400 0.046 0.000 0.784 140 E CB 1.082 30.788 29.700 0.011 0.000 1.225 140 E HN 0.571 nan 8.360 nan 0.000 0.412 141 G N 4.227 113.070 108.800 0.072 0.000 2.556 141 G HA2 -0.403 3.557 3.960 0.000 0.000 0.283 141 G HA3 -0.403 3.557 3.960 0.000 0.000 0.283 141 G C 0.256 175.236 174.900 0.134 0.000 1.177 141 G CA 0.374 45.529 45.100 0.092 0.000 0.978 141 G HN 0.714 nan 8.290 nan 0.000 0.554 142 N N -0.250 118.548 118.700 0.162 0.000 2.280 142 N HA 0.102 4.842 4.740 0.000 0.000 0.192 142 N C 0.143 175.787 175.510 0.224 0.000 1.109 142 N CA -0.112 53.036 53.050 0.165 0.000 0.855 142 N CB 0.450 39.010 38.487 0.121 0.000 0.974 142 N HN 0.469 nan 8.380 nan 0.000 0.482 143 W N 1.441 122.790 121.300 0.082 0.000 2.332 143 W HA 0.294 4.955 4.660 0.000 0.000 0.306 143 W C -1.544 175.056 176.519 0.136 0.000 1.149 143 W CA -0.576 56.828 57.345 0.099 0.000 1.271 143 W CB 0.225 29.722 29.460 0.063 0.000 1.243 143 W HN -0.115 nan 8.180 nan 0.000 0.459 144 F N 9.136 129.070 119.950 -0.027 0.000 2.359 144 F HA 0.399 4.926 4.527 0.000 0.000 0.369 144 F C -1.909 173.897 175.800 0.010 0.000 1.084 144 F CA -2.894 55.145 58.000 0.064 0.000 1.096 144 F CB 0.520 39.518 39.000 -0.003 0.000 1.335 144 F HN 0.118 nan 8.300 nan 0.000 0.457 145 P HA 0.167 nan 4.420 nan 0.000 0.266 145 P C 0.180 177.695 177.300 0.359 0.000 1.195 145 P CA 0.340 63.704 63.100 0.441 0.000 0.768 145 P CB 0.733 32.735 31.700 0.503 0.000 0.838 146 T N -3.669 110.940 114.554 0.092 0.000 3.186 146 T HA 0.025 4.375 4.350 0.000 0.000 0.292 146 T C 1.428 175.945 174.700 -0.305 0.000 0.915 146 T CA 0.362 62.308 62.100 -0.256 0.000 0.902 146 T CB -0.709 68.057 68.868 -0.170 0.000 1.192 146 T HN 0.298 nan 8.240 nan 0.000 0.563 147 S N 2.324 117.992 115.700 -0.054 0.000 2.383 147 S HA -0.247 4.223 4.470 0.000 0.000 0.229 147 S C 1.971 176.596 174.600 0.041 0.000 1.030 147 S CA 1.402 59.626 58.200 0.040 0.000 1.002 147 S CB -1.324 61.961 63.200 0.143 0.000 0.829 147 S HN 0.806 nan 8.310 nan 0.000 0.467 148 Y N -0.012 120.374 120.300 0.143 0.000 2.384 148 Y HA -0.004 4.546 4.550 0.000 0.000 0.289 148 Y C 2.271 178.243 175.900 0.120 0.000 1.152 148 Y CA 0.448 58.617 58.100 0.114 0.000 1.258 148 Y CB -1.154 37.361 38.460 0.092 0.000 0.979 148 Y HN 0.306 nan 8.280 nan 0.000 0.549 149 Y N 1.957 122.025 120.300 -0.387 0.000 2.184 149 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 149 Y C 1.838 177.695 175.900 -0.070 0.000 1.129 149 Y CA 1.783 59.755 58.100 -0.213 0.000 1.144 149 Y CB -0.427 37.846 38.460 -0.312 0.000 0.995 149 Y HN 0.119 nan 8.280 nan 0.000 0.513 150 D N -0.503 119.898 120.400 0.001 0.000 2.144 150 D HA -0.168 4.472 4.640 0.000 0.000 0.199 150 D C 2.399 178.670 176.300 -0.048 0.000 0.984 150 D CA 1.494 55.473 54.000 -0.035 0.000 0.834 150 D CB -0.395 40.425 40.800 0.033 0.000 0.955 150 D HN 0.325 nan 8.370 nan 0.000 0.465 151 V N 1.547 121.463 119.914 0.005 0.000 2.295 151 V HA -0.228 3.892 4.120 0.000 0.000 0.246 151 V C 2.583 178.673 176.094 -0.007 0.000 1.049 151 V CA 1.143 63.461 62.300 0.029 0.000 1.024 151 V CB -0.395 31.482 31.823 0.089 0.000 0.648 151 V HN 0.171 nan 8.190 nan 0.000 0.447 152 I N -0.141 120.410 120.570 -0.030 0.000 2.163 152 I HA -0.309 3.861 4.170 0.000 0.000 0.243 152 I C 2.588 178.645 176.117 -0.099 0.000 1.085 152 I CA 2.024 63.295 61.300 -0.049 0.000 1.347 152 I CB -0.481 37.489 38.000 -0.050 0.000 1.044 152 I HN 0.291 nan 8.210 nan 0.000 0.408 153 K N 1.139 121.426 120.400 -0.188 0.000 2.026 153 K HA -0.276 4.044 4.320 0.000 0.000 0.208 153 K C 2.160 178.708 176.600 -0.088 0.000 1.048 153 K CA 1.974 58.158 56.287 -0.172 0.000 0.929 153 K CB -0.141 32.219 32.500 -0.233 0.000 0.713 153 K HN 0.303 nan 8.250 nan 0.000 0.439 154 E N 0.161 120.324 120.200 -0.062 0.000 2.051 154 E HA -0.233 4.117 4.350 0.000 0.000 0.192 154 E C 1.707 178.289 176.600 -0.030 0.000 0.991 154 E CA 1.417 57.798 56.400 -0.032 0.000 0.799 154 E CB 0.004 29.697 29.700 -0.012 0.000 0.748 154 E HN 0.316 nan 8.360 nan 0.000 0.449 155 N N 0.698 119.380 118.700 -0.029 0.000 2.058 155 N HA -0.162 4.578 4.740 0.000 0.000 0.191 155 N C 1.779 177.256 175.510 -0.056 0.000 1.037 155 N CA 1.586 54.614 53.050 -0.036 0.000 0.848 155 N CB -0.760 37.709 38.487 -0.029 0.000 1.021 155 N HN 0.282 nan 8.380 nan 0.000 0.422 156 A N 1.181 123.969 122.820 -0.053 0.000 1.948 156 A HA -0.193 4.127 4.320 0.000 0.000 0.220 156 A C 2.082 179.636 177.584 -0.049 0.000 1.177 156 A CA 1.657 53.663 52.037 -0.051 0.000 0.636 156 A CB -0.674 18.301 19.000 -0.042 0.000 0.815 156 A HN 0.397 nan 8.150 nan 0.000 0.449 157 E N -0.915 119.258 120.200 -0.045 0.000 2.204 157 E HA -0.136 4.214 4.350 0.000 0.000 0.195 157 E C 1.755 178.334 176.600 -0.035 0.000 0.990 157 E CA 0.812 57.191 56.400 -0.036 0.000 0.821 157 E CB -0.031 29.650 29.700 -0.031 0.000 0.750 157 E HN 0.568 nan 8.360 nan 0.000 0.477 158 R N -1.103 119.373 120.500 -0.041 0.000 2.393 158 R HA 0.135 4.475 4.340 0.000 0.000 0.244 158 R C 0.903 177.167 176.300 -0.061 0.000 0.920 158 R CA 0.459 56.535 56.100 -0.040 0.000 1.076 158 R CB 0.901 31.182 30.300 -0.032 0.000 1.119 158 R HN 0.158 nan 8.270 nan 0.000 0.524 159 G N 1.409 110.163 108.800 -0.076 0.000 2.153 159 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 159 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 159 G C 0.026 174.806 174.900 -0.200 0.000 0.994 159 G CA -0.013 45.023 45.100 -0.108 0.000 0.698 159 G HN 0.167 nan 8.290 nan 0.000 0.521 160 L N 0.836 121.942 121.223 -0.195 0.000 2.343 160 L HA 0.544 4.884 4.340 0.000 0.000 0.275 160 L C 0.806 177.494 176.870 -0.303 0.000 1.056 160 L CA -1.431 53.226 54.840 -0.305 0.000 0.804 160 L CB 0.815 42.771 42.059 -0.171 0.000 1.203 160 L HN 0.101 nan 8.230 nan 0.000 0.440 161 H N 0.549 119.385 119.070 -0.390 0.000 2.615 161 H HA 0.289 4.845 4.556 0.000 0.000 0.363 161 H C -0.514 174.572 175.328 -0.404 0.000 1.148 161 H CA -0.316 55.389 56.048 -0.571 0.000 1.401 161 H CB 1.024 30.027 29.762 -1.265 0.000 1.461 161 H HN 0.432 nan 8.280 nan 0.000 0.588 162 T N 3.233 117.717 114.554 -0.117 0.000 2.809 162 T HA 0.235 4.585 4.350 0.000 0.000 0.284 162 T C -0.030 174.722 174.700 0.087 0.000 0.992 162 T CA -0.693 61.419 62.100 0.020 0.000 0.957 162 T CB 1.074 69.960 68.868 0.030 0.000 0.942 162 T HN 0.209 nan 8.240 nan 0.000 0.439 163 L N 4.977 126.314 121.223 0.189 0.000 2.276 163 L HA 0.581 4.921 4.340 0.000 0.000 0.286 163 L C -1.173 175.631 176.870 -0.110 0.000 1.061 163 L CA -0.324 54.559 54.840 0.072 0.000 0.807 163 L CB 0.278 42.332 42.059 -0.009 0.000 1.177 163 L HN 0.601 nan 8.230 nan 0.000 0.429 164 L N 6.256 127.390 121.223 -0.148 0.000 2.316 164 L HA 0.416 4.756 4.340 0.000 0.000 0.280 164 L C -0.745 176.029 176.870 -0.159 0.000 1.006 164 L CA -0.475 54.294 54.840 -0.118 0.000 0.836 164 L CB 0.890 42.918 42.059 -0.051 0.000 1.221 164 L HN 0.451 nan 8.230 nan 0.000 0.418 165 F N 3.459 123.420 119.950 0.017 0.000 2.471 165 F HA 0.303 4.830 4.527 0.000 0.000 0.353 165 F C 0.458 176.227 175.800 -0.051 0.000 1.113 165 F CA -0.064 57.937 58.000 0.002 0.000 1.262 165 F CB 0.579 39.584 39.000 0.008 0.000 1.146 165 F HN 0.205 nan 8.300 nan 0.000 0.578 166 L N 2.436 123.741 121.223 0.138 0.000 2.325 166 L HA 0.312 4.652 4.340 0.000 0.000 0.278 166 L C 0.154 177.017 176.870 -0.012 0.000 1.023 166 L CA -1.117 53.720 54.840 -0.005 0.000 0.811 166 L CB 1.081 43.136 42.059 -0.008 0.000 1.249 166 L HN 0.496 nan 8.230 nan 0.000 0.431 167 D N 2.252 122.565 120.400 -0.146 0.000 2.406 167 D HA 0.210 4.851 4.640 0.000 0.000 0.234 167 D C -0.608 175.714 176.300 0.037 0.000 1.196 167 D CA 0.676 54.615 54.000 -0.101 0.000 0.881 167 D CB 1.112 41.755 40.800 -0.262 0.000 1.205 167 D HN 0.402 nan 8.370 nan 0.000 0.453 168 I N 0.568 121.215 120.570 0.127 0.000 2.775 168 I HA 0.207 4.377 4.170 0.000 0.000 0.295 168 I C -1.491 174.716 176.117 0.149 0.000 1.287 168 I CA -0.715 60.704 61.300 0.199 0.000 1.029 168 I CB 1.551 39.715 38.000 0.273 0.000 1.282 168 I HN 0.036 nan 8.210 nan 0.000 0.426 169 K N 6.555 126.992 120.400 0.062 0.000 2.624 169 K HA 0.428 4.748 4.320 0.000 0.000 0.200 169 K C 0.511 177.093 176.600 -0.031 0.000 1.036 169 K CA -0.131 56.160 56.287 0.007 0.000 1.029 169 K CB 1.490 33.958 32.500 -0.053 0.000 1.317 169 K HN 0.768 nan 8.250 nan 0.000 0.555 170 A N 2.468 125.348 122.820 0.101 0.000 1.884 170 A HA -0.270 4.050 4.320 0.000 0.000 0.219 170 A C 2.129 179.767 177.584 0.090 0.000 1.197 170 A CA 1.726 53.868 52.037 0.175 0.000 0.637 170 A CB -0.224 18.947 19.000 0.285 0.000 0.827 170 A HN 0.617 nan 8.150 nan 0.000 0.450 171 R N -0.438 120.093 120.500 0.052 0.000 2.083 171 R HA -0.109 4.231 4.340 0.000 0.000 0.237 171 R C 1.957 178.248 176.300 -0.015 0.000 1.137 171 R CA 1.751 57.866 56.100 0.025 0.000 0.951 171 R CB -0.311 29.991 30.300 0.004 0.000 0.851 171 R HN 0.515 nan 8.270 nan 0.000 0.434 172 K N 0.431 120.798 120.400 -0.055 0.000 2.525 172 K HA 0.071 4.391 4.320 0.000 0.000 0.192 172 K C 0.058 176.570 176.600 -0.147 0.000 1.029 172 K CA 0.082 56.315 56.287 -0.091 0.000 1.029 172 K CB 0.150 32.585 32.500 -0.108 0.000 0.814 172 K HN 0.118 nan 8.250 nan 0.000 0.503 173 R N 0.412 120.799 120.500 -0.188 0.000 3.416 173 R HA -0.175 4.165 4.340 0.000 0.000 0.263 173 R C -0.712 175.165 176.300 -0.705 0.000 1.053 173 R CA 0.581 56.462 56.100 -0.364 0.000 0.705 173 R CB -1.886 28.356 30.300 -0.095 0.000 1.124 173 R HN 0.278 nan 8.270 nan 0.000 0.444 174 M N 1.070 120.268 119.600 -0.670 0.000 2.101 174 M HA 0.291 4.771 4.480 0.000 0.000 0.340 174 M C -0.898 175.088 176.300 -0.524 0.000 1.057 174 M CA -0.314 54.699 55.300 -0.479 0.000 0.984 174 M CB 1.084 33.550 32.600 -0.224 0.000 1.560 174 M HN -0.040 nan 8.290 nan 0.000 0.435 175 Y N 3.008 123.370 120.300 0.102 0.000 2.345 175 Y HA 0.396 4.946 4.550 0.000 0.000 0.331 175 Y C 0.204 176.138 175.900 0.056 0.000 0.959 175 Y CA -0.991 57.153 58.100 0.073 0.000 1.204 175 Y CB 1.042 39.511 38.460 0.015 0.000 1.135 175 Y HN 0.639 nan 8.280 nan 0.000 0.477 176 M N 4.450 124.141 119.600 0.151 0.000 2.284 176 M HA 0.063 4.543 4.480 0.000 0.000 0.351 176 M C 0.211 176.515 176.300 0.007 0.000 1.443 176 M CA 0.479 55.778 55.300 -0.003 0.000 1.031 176 M CB 0.355 32.738 32.600 -0.362 0.000 1.893 176 M HN 0.879 nan 8.290 nan 0.000 0.456 177 T N 2.368 116.952 114.554 0.049 0.000 2.881 177 T HA 0.575 4.925 4.350 0.000 0.000 0.278 177 T C 1.028 175.873 174.700 0.242 0.000 0.982 177 T CA -0.438 61.743 62.100 0.136 0.000 0.989 177 T CB 1.395 70.391 68.868 0.213 0.000 1.058 177 T HN 0.738 nan 8.240 nan 0.000 0.529 178 A N 1.490 124.569 122.820 0.430 0.000 1.933 178 A HA -0.091 4.229 4.320 0.000 0.000 0.218 178 A C 2.131 179.846 177.584 0.218 0.000 1.175 178 A CA 1.729 53.875 52.037 0.183 0.000 0.628 178 A CB -1.352 17.607 19.000 -0.068 0.000 0.814 178 A HN 0.908 nan 8.150 nan 0.000 0.444 179 N N 0.385 119.287 118.700 0.336 0.000 2.069 179 N HA -0.174 4.566 4.740 0.000 0.000 0.191 179 N C 1.618 177.245 175.510 0.195 0.000 1.031 179 N CA 1.826 55.048 53.050 0.286 0.000 0.852 179 N CB -0.337 38.313 38.487 0.270 0.000 1.018 179 N HN 0.664 nan 8.380 nan 0.000 0.423 180 E N 0.307 120.604 120.200 0.162 0.000 2.110 180 E HA -0.110 4.240 4.350 0.000 0.000 0.193 180 E C 2.009 178.643 176.600 0.057 0.000 0.988 180 E CA 0.960 57.430 56.400 0.117 0.000 0.804 180 E CB -0.152 29.618 29.700 0.116 0.000 0.745 180 E HN 0.446 nan 8.360 nan 0.000 0.458 181 A N 1.308 124.137 122.820 0.015 0.000 1.902 181 A HA -0.181 4.139 4.320 0.000 0.000 0.217 181 A C 2.188 179.756 177.584 -0.027 0.000 1.181 181 A CA 1.305 53.302 52.037 -0.066 0.000 0.623 181 A CB -0.427 18.521 19.000 -0.087 0.000 0.818 181 A HN 0.120 nan 8.150 nan 0.000 0.443 182 M N -0.754 118.893 119.600 0.079 0.000 2.086 182 M HA -0.154 4.326 4.480 0.000 0.000 0.261 182 M C 2.104 178.531 176.300 0.212 0.000 1.067 182 M CA 1.428 56.842 55.300 0.190 0.000 1.116 182 M CB -0.517 32.284 32.600 0.335 0.000 1.348 182 M HN 0.371 nan 8.290 nan 0.000 0.407 183 E N 0.745 121.056 120.200 0.184 0.000 2.058 183 E HA -0.185 4.165 4.350 0.000 0.000 0.194 183 E C 2.088 178.800 176.600 0.186 0.000 0.997 183 E CA 1.366 57.876 56.400 0.183 0.000 0.801 183 E CB -0.595 29.200 29.700 0.159 0.000 0.746 183 E HN 0.548 nan 8.360 nan 0.000 0.450 184 L N 0.420 121.742 121.223 0.165 0.000 2.042 184 L HA -0.195 4.145 4.340 0.000 0.000 0.210 184 L C 2.697 179.726 176.870 0.265 0.000 1.076 184 L CA 0.847 55.834 54.840 0.245 0.000 0.749 184 L CB -0.461 41.696 42.059 0.163 0.000 0.893 184 L HN 0.096 nan 8.230 nan 0.000 0.432 185 L N -0.671 120.624 121.223 0.120 0.000 2.046 185 L HA -0.229 4.111 4.340 0.000 0.000 0.208 185 L C 2.518 179.481 176.870 0.156 0.000 1.077 185 L CA 1.126 55.976 54.840 0.015 0.000 0.747 185 L CB -0.369 41.266 42.059 -0.707 0.000 0.896 185 L HN 0.241 nan 8.230 nan 0.000 0.432 186 L N -0.432 120.959 121.223 0.281 0.000 2.079 186 L HA -0.269 4.072 4.340 0.000 0.000 0.210 186 L C 2.613 179.569 176.870 0.143 0.000 1.081 186 L CA 1.458 56.484 54.840 0.309 0.000 0.752 186 L CB -0.492 41.734 42.059 0.279 0.000 0.896 186 L HN 0.260 nan 8.230 nan 0.000 0.433 187 K N -0.508 119.960 120.400 0.113 0.000 2.097 187 K HA -0.112 4.208 4.320 0.000 0.000 0.205 187 K C 1.998 178.510 176.600 -0.146 0.000 1.050 187 K CA 1.083 57.377 56.287 0.012 0.000 0.938 187 K CB -0.107 32.447 32.500 0.089 0.000 0.718 187 K HN 0.143 nan 8.250 nan 0.000 0.442 188 V N 1.347 121.173 119.914 -0.147 0.000 2.427 188 V HA -0.203 3.917 4.120 0.000 0.000 0.248 188 V C 2.247 178.016 176.094 -0.542 0.000 1.051 188 V CA 1.810 63.868 62.300 -0.404 0.000 1.048 188 V CB -0.400 31.159 31.823 -0.440 0.000 0.666 188 V HN 0.317 nan 8.190 nan 0.000 0.456 189 E N 0.885 120.912 120.200 -0.288 0.000 2.077 189 E HA -0.232 4.118 4.350 0.000 0.000 0.193 189 E C 1.841 178.382 176.600 -0.098 0.000 0.989 189 E CA 1.638 57.969 56.400 -0.115 0.000 0.800 189 E CB -0.381 29.429 29.700 0.183 0.000 0.746 189 E HN 0.572 nan 8.360 nan 0.000 0.452 190 D N -0.510 119.838 120.400 -0.087 0.000 2.144 190 D HA -0.163 4.477 4.640 0.000 0.000 0.199 190 D C 1.819 178.046 176.300 -0.122 0.000 0.984 190 D CA 1.002 54.956 54.000 -0.076 0.000 0.834 190 D CB -0.060 40.702 40.800 -0.064 0.000 0.955 190 D HN 0.294 nan 8.370 nan 0.000 0.465 191 M N 0.410 119.889 119.600 -0.202 0.000 2.081 191 M HA -0.082 4.398 4.480 0.000 0.000 0.261 191 M C 1.983 178.173 176.300 -0.182 0.000 1.075 191 M CA 1.349 56.518 55.300 -0.218 0.000 1.133 191 M CB -0.447 31.964 32.600 -0.316 0.000 1.330 191 M HN -0.066 nan 8.290 nan 0.000 0.414 192 K N 0.097 120.358 120.400 -0.232 0.000 2.262 192 K HA 0.033 4.353 4.320 0.000 0.000 0.200 192 K C 0.056 176.640 176.600 -0.028 0.000 1.049 192 K CA 0.053 56.261 56.287 -0.133 0.000 0.979 192 K CB 0.161 32.567 32.500 -0.157 0.000 0.773 192 K HN 0.245 nan 8.250 nan 0.000 0.474 193 K N 0.252 120.639 120.400 -0.022 0.000 3.689 193 K HA -0.180 4.140 4.320 0.000 0.000 0.276 193 K C 0.489 177.145 176.600 0.093 0.000 0.932 193 K CA 0.128 56.438 56.287 0.038 0.000 0.758 193 K CB -1.605 30.899 32.500 0.007 0.000 1.500 193 K HN 0.533 nan 8.250 nan 0.000 0.448 194 G N -0.265 108.655 108.800 0.199 0.000 3.159 194 G HA2 0.357 4.317 3.960 0.000 0.000 0.232 194 G HA3 0.357 4.317 3.960 0.000 0.000 0.232 194 G C 1.056 176.028 174.900 0.120 0.000 1.116 194 G CA 0.427 45.631 45.100 0.174 0.000 0.767 194 G HN 0.850 nan 8.290 nan 0.000 0.547 195 G N -0.272 108.611 108.800 0.138 0.000 2.155 195 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 195 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 195 G C 1.209 176.157 174.900 0.080 0.000 0.983 195 G CA 0.676 45.828 45.100 0.086 0.000 0.676 195 G HN 0.526 nan 8.290 nan 0.000 0.528 196 V N -1.371 118.610 119.914 0.113 0.000 2.379 196 V HA 0.286 4.406 4.120 0.000 0.000 0.245 196 V C 1.023 177.230 176.094 0.188 0.000 1.044 196 V CA 2.060 64.372 62.300 0.020 0.000 1.036 196 V CB -0.180 31.412 31.823 -0.385 0.000 0.664 196 V HN 0.450 nan 8.190 nan 0.000 0.453 197 F N 0.838 120.878 119.950 0.149 0.000 2.612 197 F HA 0.567 5.094 4.527 0.000 0.000 0.332 197 F C -0.010 175.873 175.800 0.137 0.000 1.167 197 F CA -0.386 57.707 58.000 0.154 0.000 0.970 197 F CB 1.537 40.677 39.000 0.233 0.000 1.234 197 F HN 0.072 nan 8.300 nan 0.000 0.453 198 T N 0.203 114.631 114.554 -0.210 0.000 2.804 198 T HA 0.295 4.645 4.350 0.000 0.000 0.290 198 T C 0.442 175.011 174.700 -0.219 0.000 1.099 198 T CA -0.748 61.286 62.100 -0.110 0.000 1.011 198 T CB 1.562 70.400 68.868 -0.050 0.000 1.291 198 T HN 0.368 nan 8.240 nan 0.000 0.523 199 D N 0.395 120.739 120.400 -0.093 0.000 2.309 199 D HA -0.075 4.565 4.640 0.000 0.000 0.212 199 D C 0.799 177.046 176.300 -0.089 0.000 0.968 199 D CA 1.063 55.022 54.000 -0.069 0.000 0.882 199 D CB 0.060 40.846 40.800 -0.024 0.000 0.918 199 D HN 0.535 nan 8.370 nan 0.000 0.503 200 D N 0.125 120.448 120.400 -0.128 0.000 2.350 200 D HA -0.010 4.630 4.640 0.000 0.000 0.213 200 D C 0.342 176.610 176.300 -0.054 0.000 1.031 200 D CA 0.248 54.146 54.000 -0.171 0.000 0.861 200 D CB 0.294 40.971 40.800 -0.206 0.000 0.926 200 D HN 0.008 nan 8.370 nan 0.000 0.520 201 T N 1.962 116.442 114.554 -0.123 0.000 2.902 201 T HA 0.082 4.432 4.350 0.000 0.000 0.301 201 T C 0.303 175.004 174.700 0.002 0.000 1.012 201 T CA -0.330 61.692 62.100 -0.130 0.000 1.151 201 T CB 0.916 69.524 68.868 -0.433 0.000 0.946 201 T HN -0.035 nan 8.240 nan 0.000 0.542 202 L N 6.380 127.637 121.223 0.058 0.000 2.349 202 L HA 0.611 4.951 4.340 0.000 0.000 0.275 202 L C -0.273 176.568 176.870 -0.049 0.000 1.115 202 L CA -0.047 54.782 54.840 -0.019 0.000 0.820 202 L CB 0.501 42.526 42.059 -0.056 0.000 1.135 202 L HN 0.527 nan 8.230 nan 0.000 0.445 203 V N 2.769 122.646 119.914 -0.063 0.000 3.159 203 V HA 0.821 4.941 4.120 0.000 0.000 0.308 203 V C -1.056 174.994 176.094 -0.074 0.000 1.190 203 V CA -0.787 61.499 62.300 -0.023 0.000 1.037 203 V CB 1.891 33.758 31.823 0.073 0.000 1.060 203 V HN 0.550 nan 8.190 nan 0.000 0.437 204 V N 1.307 121.170 119.914 -0.084 0.000 2.789 204 V HA 0.736 4.856 4.120 0.000 0.000 0.311 204 V C -0.583 175.407 176.094 -0.173 0.000 1.073 204 V CA -0.532 61.694 62.300 -0.123 0.000 0.921 204 V CB 1.945 33.701 31.823 -0.112 0.000 1.009 204 V HN 0.851 nan 8.190 nan 0.000 0.426 205 V N 5.047 124.800 119.914 -0.269 0.000 2.540 205 V HA 0.582 4.702 4.120 0.000 0.000 0.302 205 V C -0.895 175.013 176.094 -0.310 0.000 1.035 205 V CA -0.612 61.437 62.300 -0.419 0.000 0.873 205 V CB 1.843 33.075 31.823 -0.985 0.000 0.992 205 V HN 0.643 nan 8.190 nan 0.000 0.428 206 L N 4.685 125.765 121.223 -0.238 0.000 2.376 206 L HA 0.939 5.279 4.340 0.000 0.000 0.275 206 L C -0.168 176.623 176.870 -0.133 0.000 0.987 206 L CA -0.348 54.403 54.840 -0.148 0.000 0.828 206 L CB 1.382 43.388 42.059 -0.089 0.000 1.249 206 L HN 0.777 nan 8.230 nan 0.000 0.409 207 A N 4.393 127.148 122.820 -0.110 0.000 2.371 207 A HA 0.781 5.101 4.320 0.000 0.000 0.311 207 A C 0.002 177.599 177.584 0.020 0.000 1.068 207 A CA -0.614 51.417 52.037 -0.010 0.000 0.744 207 A CB 0.793 19.744 19.000 -0.081 0.000 1.239 207 A HN 0.785 nan 8.150 nan 0.000 0.435 208 R N -0.400 120.146 120.500 0.077 0.000 3.336 208 R HA -0.186 4.154 4.340 0.000 0.000 0.260 208 R C 0.498 176.732 176.300 -0.111 0.000 1.032 208 R CA 0.515 56.622 56.100 0.011 0.000 0.693 208 R CB -2.211 28.062 30.300 -0.045 0.000 1.134 208 R HN 1.421 nan 8.270 nan 0.000 0.433 209 A N 0.099 122.900 122.820 -0.032 0.000 2.483 209 A HA 0.457 4.777 4.320 0.000 0.000 0.238 209 A C 1.706 179.262 177.584 -0.046 0.000 1.070 209 A CA 0.996 53.005 52.037 -0.047 0.000 0.770 209 A CB 0.257 19.251 19.000 -0.010 0.000 1.008 209 A HN 1.024 nan 8.150 nan 0.000 0.497 210 G N 0.396 109.159 108.800 -0.063 0.000 2.345 210 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 210 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 210 G C 0.874 175.709 174.900 -0.108 0.000 1.058 210 G CA 0.770 45.862 45.100 -0.013 0.000 0.632 210 G HN 2.238 nan 8.290 nan 0.000 0.508 211 S N 0.552 115.975 115.700 -0.462 0.000 2.589 211 S HA 0.555 5.025 4.470 0.000 0.000 0.265 211 S C 1.513 175.962 174.600 -0.252 0.000 1.342 211 S CA 0.343 58.150 58.200 -0.655 0.000 1.005 211 S CB 1.357 63.870 63.200 -1.144 0.000 0.909 211 S HN 0.617 nan 8.310 nan 0.000 0.555 212 L N 0.909 122.041 121.223 -0.151 0.000 2.217 212 L HA 0.122 4.462 4.340 0.000 0.000 0.211 212 L C 0.857 177.682 176.870 -0.074 0.000 1.107 212 L CA 0.820 55.618 54.840 -0.070 0.000 0.783 212 L CB -0.316 41.730 42.059 -0.022 0.000 0.919 212 L HN 0.667 nan 8.230 nan 0.000 0.442 213 N N 0.195 118.832 118.700 -0.105 0.000 2.886 213 N HA 0.254 4.994 4.740 0.000 0.000 0.285 213 N C -2.441 173.010 175.510 -0.098 0.000 1.706 213 N CA -0.913 52.091 53.050 -0.077 0.000 0.904 213 N CB 0.759 39.218 38.487 -0.046 0.000 1.224 213 N HN 0.019 nan 8.380 nan 0.000 0.488 214 P HA 0.082 nan 4.420 nan 0.000 0.270 214 P C -0.100 177.168 177.300 -0.052 0.000 1.223 214 P CA 0.096 63.135 63.100 -0.102 0.000 0.785 214 P CB 0.754 32.399 31.700 -0.091 0.000 0.923 215 T N 2.245 116.777 114.554 -0.037 0.000 2.733 215 T HA 0.486 4.836 4.350 0.000 0.000 0.294 215 T C 0.225 174.905 174.700 -0.034 0.000 0.956 215 T CA -0.151 61.944 62.100 -0.008 0.000 0.987 215 T CB -0.344 68.547 68.868 0.039 0.000 0.920 215 T HN 0.197 nan 8.240 nan 0.000 0.470 216 I N 4.432 124.991 120.570 -0.019 0.000 2.411 216 I HA 0.482 4.652 4.170 0.000 0.000 0.284 216 I C 0.026 176.133 176.117 -0.017 0.000 1.012 216 I CA -0.842 60.440 61.300 -0.030 0.000 1.119 216 I CB 0.966 38.967 38.000 0.003 0.000 1.261 216 I HN 0.210 nan 8.210 nan 0.000 0.448 217 R N 4.675 125.150 120.500 -0.041 0.000 2.575 217 R HA 0.810 5.150 4.340 0.000 0.000 0.293 217 R C -1.121 175.151 176.300 -0.047 0.000 0.983 217 R CA -0.838 55.263 56.100 0.003 0.000 0.887 217 R CB 2.546 32.941 30.300 0.158 0.000 1.184 217 R HN 0.696 nan 8.270 nan 0.000 0.445 218 A N 1.023 123.815 122.820 -0.047 0.000 2.365 218 A HA 0.934 5.254 4.320 0.000 0.000 0.318 218 A C -0.271 177.241 177.584 -0.121 0.000 1.091 218 A CA -0.287 51.696 52.037 -0.090 0.000 0.763 218 A CB 1.983 20.924 19.000 -0.098 0.000 1.248 218 A HN 0.800 nan 8.150 nan 0.000 0.442 219 G N -0.278 108.417 108.800 -0.175 0.000 2.313 219 G HA2 0.459 4.419 3.960 0.000 0.000 0.296 219 G HA3 0.459 4.419 3.960 0.000 0.000 0.296 219 G C -1.675 173.068 174.900 -0.262 0.000 1.356 219 G CA -0.797 44.134 45.100 -0.282 0.000 0.833 219 G HN 0.582 nan 8.290 nan 0.000 0.552 220 Y N -0.017 120.277 120.300 -0.010 0.000 2.336 220 Y HA 0.321 4.871 4.550 0.000 0.000 0.331 220 Y C 2.082 177.969 175.900 -0.021 0.000 1.211 220 Y CA -0.102 57.976 58.100 -0.037 0.000 1.346 220 Y CB 1.076 39.513 38.460 -0.038 0.000 1.271 220 Y HN 0.224 nan 8.280 nan 0.000 0.538 221 V N 2.765 122.735 119.914 0.093 0.000 2.282 221 V HA -0.381 3.739 4.120 0.000 0.000 0.249 221 V C 2.207 178.362 176.094 0.102 0.000 1.057 221 V CA 2.523 64.857 62.300 0.057 0.000 1.032 221 V CB -0.617 31.142 31.823 -0.107 0.000 0.645 221 V HN 0.917 nan 8.190 nan 0.000 0.447 222 K N 0.103 120.552 120.400 0.083 0.000 2.152 222 K HA -0.241 4.079 4.320 0.000 0.000 0.206 222 K C 1.308 177.962 176.600 0.090 0.000 1.048 222 K CA 2.152 58.484 56.287 0.074 0.000 0.933 222 K CB -0.393 32.131 32.500 0.039 0.000 0.721 222 K HN 0.456 nan 8.250 nan 0.000 0.447 223 D N 0.600 121.071 120.400 0.118 0.000 2.355 223 D HA 0.070 4.710 4.640 0.000 0.000 0.206 223 D C 1.914 178.273 176.300 0.098 0.000 1.010 223 D CA 0.523 54.583 54.000 0.100 0.000 0.875 223 D CB 0.264 41.132 40.800 0.113 0.000 0.966 223 D HN 0.245 nan 8.370 nan 0.000 0.512 224 L N 0.305 121.615 121.223 0.144 0.000 2.515 224 L HA 0.249 4.589 4.340 0.000 0.000 0.223 224 L C 2.273 179.294 176.870 0.251 0.000 1.079 224 L CA 0.017 54.994 54.840 0.228 0.000 0.857 224 L CB 0.337 42.596 42.059 0.333 0.000 1.050 224 L HN -0.102 nan 8.230 nan 0.000 0.476 225 I N 0.414 121.105 120.570 0.201 0.000 2.399 225 I HA -0.299 3.871 4.170 0.000 0.000 0.254 225 I C 2.136 178.341 176.117 0.147 0.000 1.146 225 I CA 1.581 63.003 61.300 0.204 0.000 1.412 225 I CB 0.109 38.214 38.000 0.176 0.000 1.076 225 I HN 0.228 nan 8.210 nan 0.000 0.432 226 R N -0.035 120.509 120.500 0.074 0.000 2.509 226 R HA 0.175 4.515 4.340 0.000 0.000 0.300 226 R C 0.231 176.482 176.300 -0.081 0.000 0.985 226 R CA -0.195 55.917 56.100 0.019 0.000 1.092 226 R CB 0.326 30.639 30.300 0.022 0.000 1.237 226 R HN 0.329 nan 8.270 nan 0.000 0.546 227 E N 1.019 121.103 120.200 -0.194 0.000 2.349 227 E HA -0.020 4.330 4.350 0.000 0.000 0.265 227 E C -1.002 175.167 176.600 -0.719 0.000 1.064 227 E CA -0.319 55.807 56.400 -0.457 0.000 0.886 227 E CB 0.906 30.252 29.700 -0.590 0.000 1.036 227 E HN -0.101 nan 8.360 nan 0.000 0.413 228 D N 2.707 122.777 120.400 -0.550 0.000 2.359 228 D HA 0.113 4.753 4.640 0.000 0.000 0.230 228 D C -0.654 175.386 176.300 -0.433 0.000 1.118 228 D CA -0.277 53.499 54.000 -0.373 0.000 0.844 228 D CB 0.267 40.981 40.800 -0.143 0.000 1.059 228 D HN 0.312 nan 8.370 nan 0.000 0.493 229 F N 2.536 122.507 119.950 0.035 0.000 2.660 229 F HA 0.408 4.935 4.527 0.000 0.000 0.302 229 F C 1.641 177.453 175.800 0.021 0.000 1.103 229 F CA 0.326 58.288 58.000 -0.064 0.000 1.340 229 F CB -0.013 38.798 39.000 -0.315 0.000 1.048 229 F HN 0.596 nan 8.300 nan 0.000 0.551 230 G N 0.166 109.103 108.800 0.228 0.000 2.698 230 G HA2 -0.195 3.765 3.960 0.000 0.000 0.225 230 G HA3 -0.195 3.765 3.960 0.000 0.000 0.225 230 G C -0.898 174.204 174.900 0.338 0.000 1.345 230 G CA -1.033 44.202 45.100 0.226 0.000 0.871 230 G HN 0.042 nan 8.290 nan 0.000 0.540 231 D N 2.205 122.743 120.400 0.230 0.000 2.368 231 D HA 0.424 5.064 4.640 0.000 0.000 0.240 231 D C -1.307 175.100 176.300 0.179 0.000 1.169 231 D CA -0.075 54.030 54.000 0.175 0.000 0.906 231 D CB 0.604 41.479 40.800 0.125 0.000 1.187 231 D HN 0.374 nan 8.370 nan 0.000 0.435 232 P HA 0.144 nan 4.420 nan 0.000 0.274 232 P C -2.551 174.759 177.300 0.016 0.000 1.260 232 P CA -0.894 62.151 63.100 -0.091 0.000 0.793 232 P CB -0.310 31.322 31.700 -0.112 0.000 1.048 233 P HA 0.268 nan 4.420 nan 0.000 0.279 233 P C -0.744 176.694 177.300 0.230 0.000 1.252 233 P CA -0.002 63.119 63.100 0.036 0.000 0.811 233 P CB 0.923 32.636 31.700 0.023 0.000 1.035 234 H N -0.171 118.930 119.070 0.052 0.000 2.679 234 H HA 0.618 5.174 4.556 0.000 0.000 0.367 234 H C -0.750 174.577 175.328 -0.002 0.000 1.162 234 H CA -0.906 55.153 56.048 0.017 0.000 1.181 234 H CB 2.150 31.926 29.762 0.023 0.000 1.693 234 H HN 0.257 nan 8.280 nan 0.000 0.538 235 I N 2.251 122.859 120.570 0.064 0.000 2.647 235 I HA 0.229 4.399 4.170 0.000 0.000 0.295 235 I C -1.671 174.404 176.117 -0.071 0.000 1.078 235 I CA -0.657 60.640 61.300 -0.005 0.000 1.048 235 I CB 1.903 39.883 38.000 -0.034 0.000 1.239 235 I HN 0.357 nan 8.210 nan 0.000 0.421 236 L N 7.938 129.120 121.223 -0.068 0.000 2.346 236 L HA 0.715 5.055 4.340 0.000 0.000 0.276 236 L C -1.378 175.466 176.870 -0.044 0.000 1.006 236 L CA -0.146 54.652 54.840 -0.070 0.000 0.817 236 L CB 1.418 43.451 42.059 -0.043 0.000 1.272 236 L HN 0.465 nan 8.230 nan 0.000 0.421 237 I N 4.927 125.479 120.570 -0.029 0.000 2.499 237 I HA 0.384 4.554 4.170 0.000 0.000 0.288 237 I C -1.018 175.095 176.117 -0.006 0.000 1.048 237 I CA -0.855 60.442 61.300 -0.005 0.000 1.062 237 I CB 2.192 40.195 38.000 0.005 0.000 1.238 237 I HN 0.182 nan 8.210 nan 0.000 0.426 238 V N 8.025 127.949 119.914 0.017 0.000 2.294 238 V HA 0.300 4.420 4.120 0.000 0.000 0.272 238 V C -2.170 173.902 176.094 -0.037 0.000 1.027 238 V CA -1.693 60.636 62.300 0.048 0.000 0.823 238 V CB 0.910 32.823 31.823 0.149 0.000 1.030 238 V HN 0.527 nan 8.190 nan 0.000 0.457 239 P HA 0.262 nan 4.420 nan 0.000 0.270 239 P C 0.463 177.800 177.300 0.062 0.000 1.223 239 P CA 0.292 63.325 63.100 -0.110 0.000 0.785 239 P CB 0.827 32.384 31.700 -0.237 0.000 0.923 240 G N 0.501 109.446 108.800 0.242 0.000 2.782 240 G HA2 0.321 4.282 3.960 0.000 0.000 0.201 240 G HA3 0.321 4.282 3.960 0.000 0.000 0.201 240 G C -0.707 174.208 174.900 0.026 0.000 1.374 240 G CA -0.616 44.501 45.100 0.027 0.000 1.039 240 G HN 0.478 nan 8.290 nan 0.000 0.576 241 K N 0.056 120.435 120.400 -0.035 0.000 2.447 241 K HA 0.203 4.523 4.320 0.000 0.000 0.281 241 K C -0.099 176.498 176.600 -0.004 0.000 1.031 241 K CA -0.062 56.206 56.287 -0.033 0.000 1.019 241 K CB -0.009 32.452 32.500 -0.065 0.000 0.918 241 K HN 0.226 nan 8.250 nan 0.000 0.476 242 L N 3.811 125.038 121.223 0.007 0.000 2.399 242 L HA 0.247 4.587 4.340 0.000 0.000 0.266 242 L C 0.230 177.093 176.870 -0.012 0.000 1.114 242 L CA -0.846 54.015 54.840 0.034 0.000 0.804 242 L CB 0.722 42.780 42.059 -0.001 0.000 1.146 242 L HN 0.681 nan 8.230 nan 0.000 0.451 243 H N 0.369 119.417 119.070 -0.037 0.000 2.505 243 H HA 0.256 4.812 4.556 0.000 0.000 0.351 243 H C 0.967 176.290 175.328 -0.008 0.000 1.151 243 H CA -0.143 55.907 56.048 0.004 0.000 1.339 243 H CB 1.344 31.139 29.762 0.055 0.000 1.483 243 H HN 0.466 nan 8.280 nan 0.000 0.558 244 I N 1.368 122.003 120.570 0.109 0.000 2.208 244 I HA -0.290 3.880 4.170 0.000 0.000 0.245 244 I C 2.334 178.500 176.117 0.081 0.000 1.097 244 I CA 1.223 62.566 61.300 0.071 0.000 1.363 244 I CB -0.185 37.852 38.000 0.063 0.000 1.051 244 I HN 0.433 nan 8.210 nan 0.000 0.413 245 V N 0.889 120.877 119.914 0.123 0.000 2.490 245 V HA -0.284 3.836 4.120 0.000 0.000 0.250 245 V C 2.282 178.409 176.094 0.055 0.000 1.061 245 V CA 2.102 64.467 62.300 0.108 0.000 1.064 245 V CB -0.337 31.582 31.823 0.161 0.000 0.670 245 V HN 0.453 nan 8.190 nan 0.000 0.461 246 E N 0.194 120.374 120.200 -0.034 0.000 2.047 246 E HA -0.149 4.201 4.350 0.000 0.000 0.191 246 E C 2.337 178.931 176.600 -0.010 0.000 0.987 246 E CA 1.278 57.609 56.400 -0.115 0.000 0.799 246 E CB -0.418 29.153 29.700 -0.215 0.000 0.752 246 E HN 0.686 nan 8.360 nan 0.000 0.449 247 A N 1.596 124.416 122.820 -0.001 0.000 1.908 247 A HA -0.266 4.054 4.320 0.000 0.000 0.218 247 A C 1.936 179.534 177.584 0.023 0.000 1.181 247 A CA 1.620 53.657 52.037 0.001 0.000 0.627 247 A CB -0.494 18.505 19.000 -0.001 0.000 0.818 247 A HN 0.187 nan 8.150 nan 0.000 0.445 248 E N -1.857 118.370 120.200 0.046 0.000 2.085 248 E HA -0.227 4.123 4.350 0.000 0.000 0.194 248 E C 1.874 178.510 176.600 0.060 0.000 0.994 248 E CA 1.555 57.983 56.400 0.047 0.000 0.801 248 E CB -0.293 29.444 29.700 0.060 0.000 0.743 248 E HN 0.813 nan 8.360 nan 0.000 0.453 249 Y N 1.229 121.510 120.300 -0.031 0.000 2.220 249 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 249 Y C 1.960 177.831 175.900 -0.048 0.000 1.129 249 Y CA 1.171 59.251 58.100 -0.033 0.000 1.161 249 Y CB -0.076 38.364 38.460 -0.033 0.000 0.997 249 Y HN -0.065 nan 8.280 nan 0.000 0.522 250 L N -1.200 120.119 121.223 0.160 0.000 2.079 250 L HA -0.240 4.100 4.340 0.000 0.000 0.210 250 L C 2.262 179.104 176.870 -0.047 0.000 1.081 250 L CA 1.187 56.058 54.840 0.051 0.000 0.752 250 L CB -0.767 41.290 42.059 -0.003 0.000 0.896 250 L HN 0.139 nan 8.230 nan 0.000 0.433 251 V N -0.708 119.176 119.914 -0.050 0.000 2.323 251 V HA -0.178 3.942 4.120 0.000 0.000 0.244 251 V C 2.459 178.499 176.094 -0.090 0.000 1.041 251 V CA 1.497 63.758 62.300 -0.064 0.000 1.025 251 V CB -0.358 31.439 31.823 -0.043 0.000 0.656 251 V HN 0.392 nan 8.190 nan 0.000 0.451 252 E N -0.337 119.792 120.200 -0.118 0.000 2.152 252 E HA -0.049 4.301 4.350 0.000 0.000 0.192 252 E C 2.006 178.474 176.600 -0.220 0.000 0.983 252 E CA 1.013 57.323 56.400 -0.149 0.000 0.818 252 E CB 0.087 29.701 29.700 -0.143 0.000 0.758 252 E HN 0.452 nan 8.360 nan 0.000 0.467 253 I N -0.639 119.723 120.570 -0.347 0.000 3.445 253 I HA 0.103 4.273 4.170 0.000 0.000 0.288 253 I C 1.672 177.658 176.117 -0.218 0.000 1.198 253 I CA 0.424 61.488 61.300 -0.395 0.000 1.417 253 I CB -0.616 36.843 38.000 -0.901 0.000 1.205 253 I HN -0.155 nan 8.210 nan 0.000 0.448 254 A N 0.417 123.141 122.820 -0.159 0.000 2.423 254 A HA 0.498 4.818 4.320 0.000 0.000 0.246 254 A C 1.546 179.095 177.584 -0.059 0.000 1.278 254 A CA 0.386 52.380 52.037 -0.071 0.000 0.903 254 A CB -0.707 18.278 19.000 -0.026 0.000 0.997 254 A HN 0.478 nan 8.150 nan 0.000 0.510 255 G N -0.303 108.453 108.800 -0.074 0.000 2.356 255 G HA2 0.042 4.002 3.960 0.000 0.000 0.296 255 G HA3 0.042 4.002 3.960 0.000 0.000 0.296 255 G C 0.481 175.347 174.900 -0.057 0.000 1.022 255 G CA 0.591 45.657 45.100 -0.056 0.000 0.961 255 G HN 1.509 nan 8.290 nan 0.000 0.510 256 A N -0.043 122.732 122.820 -0.075 0.000 2.313 256 A HA 0.772 5.092 4.320 0.000 0.000 0.261 256 A C -1.493 176.034 177.584 -0.096 0.000 1.090 256 A CA -1.204 50.768 52.037 -0.108 0.000 0.807 256 A CB 0.507 19.430 19.000 -0.129 0.000 1.055 256 A HN 0.238 nan 8.150 nan 0.000 0.492 257 P HA 0.160 nan 4.420 nan 0.000 0.267 257 P C 0.327 177.607 177.300 -0.034 0.000 1.209 257 P CA 0.016 63.081 63.100 -0.057 0.000 0.763 257 P CB 0.416 32.094 31.700 -0.037 0.000 0.816 258 R N 2.595 123.090 120.500 -0.009 0.000 2.303 258 R HA -0.181 4.159 4.340 0.000 0.000 0.225 258 R C 1.736 178.043 176.300 0.012 0.000 1.114 258 R CA 1.185 57.282 56.100 -0.004 0.000 1.007 258 R CB -0.130 30.170 30.300 -0.000 0.000 0.861 258 R HN 0.663 nan 8.270 nan 0.000 0.471 259 E N 1.125 121.347 120.200 0.037 0.000 2.274 259 E HA -0.159 4.191 4.350 0.000 0.000 0.194 259 E C 1.860 178.492 176.600 0.054 0.000 0.996 259 E CA 0.914 57.348 56.400 0.057 0.000 0.840 259 E CB -0.416 29.344 29.700 0.099 0.000 0.772 259 E HN 0.570 nan 8.360 nan 0.000 0.491 260 I N -1.061 119.530 120.570 0.034 0.000 2.756 260 I HA -0.131 4.039 4.170 0.000 0.000 0.262 260 I C 2.095 178.215 176.117 0.006 0.000 1.225 260 I CA 0.655 61.965 61.300 0.017 0.000 1.472 260 I CB -0.281 37.693 38.000 -0.043 0.000 1.094 260 I HN 0.011 nan 8.210 nan 0.000 0.454 261 L N 0.907 122.133 121.223 0.005 0.000 2.187 261 L HA -0.081 4.260 4.340 0.000 0.000 0.213 261 L C 1.402 178.277 176.870 0.009 0.000 1.100 261 L CA 1.109 55.953 54.840 0.006 0.000 0.765 261 L CB -0.458 41.605 42.059 0.006 0.000 0.904 261 L HN 0.241 nan 8.230 nan 0.000 0.437 262 R N 0.441 120.948 120.500 0.013 0.000 2.870 262 R HA 0.240 4.580 4.340 0.000 0.000 0.254 262 R C -0.532 175.773 176.300 0.008 0.000 1.392 262 R CA -0.418 55.688 56.100 0.010 0.000 1.322 262 R CB 0.365 30.672 30.300 0.012 0.000 1.205 262 R HN -0.030 nan 8.270 nan 0.000 0.597 263 V N 2.140 122.054 119.914 0.001 0.000 2.843 263 V HA -0.038 4.082 4.120 0.000 0.000 0.305 263 V C 0.891 176.978 176.094 -0.012 0.000 1.065 263 V CA -0.071 62.224 62.300 -0.008 0.000 1.116 263 V CB 0.873 32.684 31.823 -0.021 0.000 0.968 263 V HN 0.676 nan 8.190 nan 0.000 0.487 264 N N 3.009 121.700 118.700 -0.015 0.000 2.918 264 N HA 0.248 4.988 4.740 0.000 0.000 0.247 264 N C 0.054 175.549 175.510 -0.026 0.000 1.117 264 N CA -0.329 52.711 53.050 -0.016 0.000 1.005 264 N CB 1.341 39.820 38.487 -0.013 0.000 1.297 264 N HN 0.655 nan 8.380 nan 0.000 0.513 265 V N 0.000 119.897 119.914 -0.028 0.000 2.409 265 V HA 0.000 4.120 4.120 0.000 0.000 0.244 265 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 265 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 265 V HN 0.000 nan 8.190 nan 0.000 0.556