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 2zuq_1_B DATA FIRST_RESID 21 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLL NSRTRKNYLA WYQQKPGQSP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVQAEDLA VYYcKQSYNL DATA SEQUENCE YTFGGGTKLE IKXADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.317 176.300 0.028 0.000 2.045 21 D CA 0.000 54.016 54.000 0.027 0.000 0.868 21 D CB 0.000 40.817 40.800 0.029 0.000 0.688 22 I N 1.049 121.636 120.570 0.029 0.000 2.575 22 I HA 0.256 4.426 4.170 0.001 0.000 0.285 22 I C 0.059 176.190 176.117 0.023 0.000 1.085 22 I CA -0.513 60.800 61.300 0.022 0.000 1.403 22 I CB 0.907 38.917 38.000 0.018 0.000 1.409 22 I HN 0.081 nan 8.210 nan 0.000 0.557 23 V N 5.082 125.009 119.914 0.023 0.000 2.357 23 V HA 0.438 4.558 4.120 0.001 0.000 0.284 23 V C 0.016 176.126 176.094 0.028 0.000 1.018 23 V CA -0.887 61.431 62.300 0.030 0.000 0.841 23 V CB 1.047 32.891 31.823 0.035 0.000 0.991 23 V HN 0.523 nan 8.190 nan 0.000 0.437 24 M N 4.278 123.894 119.600 0.027 0.000 2.216 24 M HA 0.583 5.063 4.480 0.001 0.000 0.356 24 M C 0.167 176.498 176.300 0.052 0.000 1.205 24 M CA -0.054 55.259 55.300 0.020 0.000 1.122 24 M CB 1.054 33.646 32.600 -0.012 0.000 1.571 24 M HN 0.951 nan 8.290 nan 0.000 0.464 25 S N 2.769 118.503 115.700 0.057 0.000 2.750 25 S HA 0.618 5.088 4.470 0.001 0.000 0.276 25 S C -0.977 173.675 174.600 0.086 0.000 1.165 25 S CA -1.076 57.167 58.200 0.072 0.000 1.047 25 S CB 1.243 64.481 63.200 0.064 0.000 1.056 25 S HN 0.642 nan 8.310 nan 0.000 0.481 26 Q N 1.774 121.635 119.800 0.101 0.000 2.222 26 Q HA 0.756 5.096 4.340 0.001 0.000 0.252 26 Q C -0.285 175.781 176.000 0.111 0.000 0.926 26 Q CA -0.678 55.203 55.803 0.131 0.000 0.899 26 Q CB 1.833 30.669 28.738 0.163 0.000 1.250 26 Q HN 0.867 nan 8.270 nan 0.000 0.441 27 S N 0.963 116.733 115.700 0.116 0.000 2.542 27 S HA 0.782 5.252 4.470 0.001 0.000 0.293 27 S C -2.679 171.976 174.600 0.091 0.000 1.089 27 S CA -1.419 56.835 58.200 0.089 0.000 0.961 27 S CB 1.913 65.156 63.200 0.073 0.000 1.062 27 S HN 0.390 nan 8.310 nan 0.000 0.483 28 P HA 0.457 nan 4.420 nan 0.000 0.287 28 P C 0.481 177.818 177.300 0.060 0.000 1.296 28 P CA -0.668 62.468 63.100 0.059 0.000 0.811 28 P CB 0.878 32.607 31.700 0.048 0.000 1.211 29 S N -0.621 115.109 115.700 0.050 0.000 2.356 29 S HA -0.031 4.439 4.470 0.001 0.000 0.223 29 S C 1.093 175.719 174.600 0.044 0.000 1.032 29 S CA 1.195 59.422 58.200 0.045 0.000 1.005 29 S CB -0.608 62.616 63.200 0.039 0.000 0.867 29 S HN 0.753 nan 8.310 nan 0.000 0.449 30 S N 0.055 115.783 115.700 0.047 0.000 2.570 30 S HA 0.770 5.240 4.470 0.001 0.000 0.286 30 S C -1.088 173.543 174.600 0.051 0.000 1.099 30 S CA -0.996 57.234 58.200 0.051 0.000 0.913 30 S CB 1.719 64.949 63.200 0.050 0.000 1.085 30 S HN 0.212 nan 8.310 nan 0.000 0.480 31 L N 1.381 122.637 121.223 0.055 0.000 2.410 31 L HA 0.795 5.136 4.340 0.001 0.000 0.270 31 L C -0.223 176.679 176.870 0.053 0.000 0.983 31 L CA -0.943 53.926 54.840 0.047 0.000 0.822 31 L CB 2.102 44.182 42.059 0.035 0.000 1.285 31 L HN 0.983 nan 8.230 nan 0.000 0.409 32 A N 3.030 125.881 122.820 0.051 0.000 2.312 32 A HA 0.903 5.224 4.320 0.001 0.000 0.328 32 A C -0.938 176.672 177.584 0.043 0.000 1.158 32 A CA -0.545 51.528 52.037 0.060 0.000 0.821 32 A CB 1.911 20.958 19.000 0.078 0.000 1.170 32 A HN 0.433 nan 8.150 nan 0.000 0.490 33 V N 0.831 120.769 119.914 0.041 0.000 3.023 33 V HA 0.339 4.460 4.120 0.001 0.000 0.294 33 V C -0.298 175.810 176.094 0.023 0.000 1.324 33 V CA -0.633 61.681 62.300 0.024 0.000 0.979 33 V CB 2.699 34.523 31.823 0.002 0.000 1.093 33 V HN 1.036 nan 8.190 nan 0.000 0.434 34 S N 3.223 118.935 115.700 0.020 0.000 2.548 34 S HA 0.521 4.991 4.470 0.001 0.000 0.277 34 S C 0.495 175.093 174.600 -0.005 0.000 1.315 34 S CA 0.164 58.374 58.200 0.016 0.000 1.050 34 S CB 1.413 64.627 63.200 0.024 0.000 0.918 34 S HN 1.308 nan 8.310 nan 0.000 0.497 35 A N 2.556 125.369 122.820 -0.013 0.000 2.594 35 A HA 0.452 4.772 4.320 0.001 0.000 0.291 35 A C 1.346 178.913 177.584 -0.028 0.000 1.374 35 A CA 0.321 52.344 52.037 -0.024 0.000 1.025 35 A CB -1.449 17.532 19.000 -0.031 0.000 1.072 35 A HN 1.506 nan 8.150 nan 0.000 0.555 36 G N 1.857 110.634 108.800 -0.037 0.000 2.731 36 G HA2 -0.038 3.923 3.960 0.001 0.000 0.219 36 G HA3 -0.038 3.923 3.960 0.001 0.000 0.219 36 G C -0.203 174.665 174.900 -0.054 0.000 0.989 36 G CA -0.065 45.006 45.100 -0.048 0.000 0.871 36 G HN 0.646 nan 8.290 nan 0.000 0.591 37 E N -0.135 120.034 120.200 -0.052 0.000 2.302 37 E HA 0.557 4.907 4.350 0.001 0.000 0.255 37 E C -0.373 176.181 176.600 -0.076 0.000 1.099 37 E CA -0.802 55.566 56.400 -0.053 0.000 0.929 37 E CB 1.392 31.070 29.700 -0.036 0.000 1.203 37 E HN 0.070 nan 8.360 nan 0.000 0.459 38 K N 1.086 121.443 120.400 -0.072 0.000 2.183 38 K HA 0.302 4.623 4.320 0.001 0.000 0.274 38 K C -1.207 175.344 176.600 -0.081 0.000 1.009 38 K CA -0.442 55.792 56.287 -0.088 0.000 0.888 38 K CB 0.945 33.398 32.500 -0.078 0.000 1.078 38 K HN 0.289 nan 8.250 nan 0.000 0.459 39 V N 0.513 120.364 119.914 -0.106 0.000 2.709 39 V HA 0.626 4.746 4.120 0.001 0.000 0.308 39 V C -0.636 175.379 176.094 -0.131 0.000 1.062 39 V CA -0.855 61.384 62.300 -0.102 0.000 0.901 39 V CB 1.563 33.324 31.823 -0.105 0.000 1.003 39 V HN 0.858 nan 8.190 nan 0.000 0.425 40 T N 2.652 117.144 114.554 -0.105 0.000 3.133 40 T HA 0.502 4.852 4.350 0.001 0.000 0.368 40 T C -0.274 174.379 174.700 -0.079 0.000 1.190 40 T CA -0.582 61.450 62.100 -0.114 0.000 1.282 40 T CB 0.875 69.696 68.868 -0.078 0.000 1.042 40 T HN 1.085 nan 8.240 nan 0.000 0.536 41 M N 1.307 120.842 119.600 -0.107 0.000 2.227 41 M HA 0.676 5.156 4.480 0.001 0.000 0.316 41 M C -0.555 175.792 176.300 0.078 0.000 1.144 41 M CA -0.294 55.000 55.300 -0.010 0.000 1.121 41 M CB 1.361 33.972 32.600 0.019 0.000 1.440 41 M HN 0.459 nan 8.290 nan 0.000 0.473 42 S N 0.687 116.500 115.700 0.188 0.000 2.513 42 S HA 0.593 5.064 4.470 0.001 0.000 0.299 42 S C -1.331 173.493 174.600 0.373 0.000 1.087 42 S CA -0.655 57.712 58.200 0.278 0.000 1.012 42 S CB 1.266 64.567 63.200 0.170 0.000 1.044 42 S HN 0.910 nan 8.310 nan 0.000 0.485 43 c N 5.784 124.659 118.600 0.458 0.000 2.340 43 c HA 0.693 5.264 4.570 0.001 0.000 0.323 43 c C -0.842 173.401 174.090 0.255 0.000 1.260 43 c CA -0.558 55.929 56.329 0.263 0.000 1.464 43 c CB -0.457 42.029 42.510 -0.040 0.000 2.156 43 c HN 0.944 nan 8.230 nan 0.000 0.476 44 K N 4.081 124.583 120.400 0.170 0.000 2.323 44 K HA 0.540 4.860 4.320 0.001 0.000 0.259 44 K C -0.333 176.335 176.600 0.113 0.000 0.947 44 K CA -0.034 56.353 56.287 0.167 0.000 0.819 44 K CB 2.012 34.584 32.500 0.120 0.000 1.109 44 K HN 0.812 nan 8.250 nan 0.000 0.429 45 S N 0.401 116.180 115.700 0.131 0.000 2.565 45 S HA 0.139 4.610 4.470 0.001 0.000 0.290 45 S C 1.128 175.759 174.600 0.051 0.000 1.150 45 S CA -0.516 57.722 58.200 0.063 0.000 1.058 45 S CB 1.647 64.864 63.200 0.028 0.000 1.032 45 S HN 0.614 nan 8.310 nan 0.000 0.510 46 S N 1.511 117.227 115.700 0.028 0.000 2.423 46 S HA 0.010 4.480 4.470 0.001 0.000 0.231 46 S C 0.625 175.228 174.600 0.005 0.000 1.014 46 S CA 0.423 58.635 58.200 0.020 0.000 0.965 46 S CB -0.465 62.746 63.200 0.019 0.000 0.785 46 S HN 0.804 nan 8.310 nan 0.000 0.495 47 Q N 1.098 120.890 119.800 -0.013 0.000 2.353 47 Q HA 0.451 4.792 4.340 0.001 0.000 0.268 47 Q C -0.993 174.951 176.000 -0.094 0.000 1.045 47 Q CA -0.357 55.411 55.803 -0.057 0.000 0.811 47 Q CB 2.275 30.966 28.738 -0.077 0.000 1.305 47 Q HN 0.357 nan 8.270 nan 0.000 0.447 48 S N 1.495 117.124 115.700 -0.117 0.000 2.560 48 S HA 0.062 4.533 4.470 0.001 0.000 0.284 48 S C 0.448 174.877 174.600 -0.285 0.000 1.327 48 S CA -0.242 57.889 58.200 -0.116 0.000 1.055 48 S CB 0.252 63.398 63.200 -0.090 0.000 0.868 48 S HN 0.456 nan 8.310 nan 0.000 0.506 49 L N 4.676 125.836 121.223 -0.106 0.000 2.818 49 L HA 0.456 4.796 4.340 0.001 0.000 0.243 49 L C 0.108 177.024 176.870 0.076 0.000 1.185 49 L CA 0.387 55.159 54.840 -0.113 0.000 0.988 49 L CB -0.418 41.709 42.059 0.113 0.000 1.292 49 L HN 0.588 nan 8.230 nan 0.000 0.519 50 L N 0.375 121.614 121.223 0.026 0.000 2.312 50 L HA 0.290 4.630 4.340 0.001 0.000 0.281 50 L C 0.044 177.051 176.870 0.228 0.000 1.070 50 L CA -0.242 54.664 54.840 0.110 0.000 0.805 50 L CB 1.493 43.579 42.059 0.046 0.000 1.174 50 L HN 0.240 nan 8.230 nan 0.000 0.434 51 N N 0.225 119.079 118.700 0.256 0.000 2.513 51 N HA 0.073 4.814 4.740 0.001 0.000 0.274 51 N C 1.087 176.668 175.510 0.118 0.000 1.189 51 N CA -0.041 53.157 53.050 0.247 0.000 0.975 51 N CB 1.366 40.007 38.487 0.257 0.000 1.157 51 N HN 0.616 nan 8.380 nan 0.000 0.465 52 S N 1.945 117.706 115.700 0.101 0.000 2.343 52 S HA -0.182 4.289 4.470 0.001 0.000 0.219 52 S C 0.415 175.035 174.600 0.033 0.000 1.033 52 S CA 0.863 59.095 58.200 0.054 0.000 1.014 52 S CB -0.407 62.821 63.200 0.046 0.000 0.915 52 S HN 0.614 nan 8.310 nan 0.000 0.435 53 R N 2.393 122.914 120.500 0.035 0.000 2.296 53 R HA 0.466 4.806 4.340 0.001 0.000 0.323 53 R C -0.605 175.693 176.300 -0.003 0.000 1.067 53 R CA 0.050 56.158 56.100 0.013 0.000 0.946 53 R CB -0.570 29.737 30.300 0.012 0.000 0.991 53 R HN 0.191 nan 8.270 nan 0.000 0.448 54 T N 1.713 116.246 114.554 -0.035 0.000 0.547 54 T HA -0.178 4.172 4.350 0.001 0.000 0.773 54 T C -0.013 174.631 174.700 -0.093 0.000 0.992 54 T CA 0.098 62.149 62.100 -0.082 0.000 4.073 54 T CB -0.333 68.450 68.868 -0.143 0.000 2.301 54 T HN 0.751 nan 8.240 nan 0.000 0.397 55 R N 2.444 122.889 120.500 -0.092 0.000 2.633 55 R HA 0.088 4.428 4.340 0.001 0.000 0.357 55 R C 0.188 176.373 176.300 -0.193 0.000 0.923 55 R CA 0.439 56.480 56.100 -0.098 0.000 1.046 55 R CB 0.149 30.407 30.300 -0.070 0.000 0.924 55 R HN 0.200 nan 8.270 nan 0.000 0.413 56 K N 2.466 122.710 120.400 -0.260 0.000 2.668 56 K HA 0.115 4.436 4.320 0.001 0.000 0.246 56 K C -0.612 175.654 176.600 -0.558 0.000 0.976 56 K CA -0.422 55.519 56.287 -0.577 0.000 0.902 56 K CB 1.402 33.411 32.500 -0.819 0.000 1.172 56 K HN 0.433 nan 8.250 nan 0.000 0.452 57 N N 1.341 119.878 118.700 -0.272 0.000 2.268 57 N HA 0.082 4.823 4.740 0.001 0.000 0.204 57 N C -0.527 175.063 175.510 0.133 0.000 1.124 57 N CA -0.098 52.980 53.050 0.047 0.000 0.838 57 N CB -0.032 38.653 38.487 0.329 0.000 0.994 57 N HN 0.506 nan 8.380 nan 0.000 0.489 58 Y N -0.428 120.045 120.300 0.289 0.000 3.515 58 Y HA -0.268 4.283 4.550 0.001 0.000 0.214 58 Y C -0.247 175.686 175.900 0.056 0.000 1.166 58 Y CA -0.223 58.024 58.100 0.245 0.000 1.435 58 Y CB -1.319 37.297 38.460 0.259 0.000 1.414 58 Y HN 0.244 nan 8.280 nan 0.000 0.608 59 L N 0.176 121.435 121.223 0.059 0.000 2.365 59 L HA 0.922 5.262 4.340 0.001 0.000 0.273 59 L C -0.251 176.562 176.870 -0.096 0.000 1.000 59 L CA -0.457 54.249 54.840 -0.223 0.000 0.819 59 L CB 1.514 43.078 42.059 -0.825 0.000 1.284 59 L HN 0.044 nan 8.230 nan 0.000 0.418 60 A N 3.533 126.279 122.820 -0.124 0.000 2.354 60 A HA 0.720 5.040 4.320 0.001 0.000 0.321 60 A C -2.087 175.380 177.584 -0.196 0.000 1.125 60 A CA -0.477 51.515 52.037 -0.075 0.000 0.799 60 A CB 0.871 19.860 19.000 -0.017 0.000 1.293 60 A HN 0.779 nan 8.150 nan 0.000 0.452 61 W N 0.495 121.769 121.300 -0.043 0.000 2.471 61 W HA 0.611 5.271 4.660 0.001 0.000 0.318 61 W C -1.370 175.128 176.519 -0.035 0.000 1.034 61 W CA 0.140 57.525 57.345 0.066 0.000 1.224 61 W CB 1.388 30.882 29.460 0.057 0.000 1.335 61 W HN 0.565 nan 8.180 nan 0.000 0.452 62 Y N 2.052 122.583 120.300 0.385 0.000 2.352 62 Y HA 0.317 4.867 4.550 0.001 0.000 0.339 62 Y C 0.346 176.419 175.900 0.288 0.000 0.992 62 Y CA -1.371 56.901 58.100 0.285 0.000 1.100 62 Y CB 1.552 40.167 38.460 0.258 0.000 1.192 62 Y HN 0.409 nan 8.280 nan 0.000 0.458 63 Q N 2.126 122.069 119.800 0.239 0.000 2.222 63 Q HA 0.498 4.838 4.340 0.001 0.000 0.252 63 Q C -1.090 174.899 176.000 -0.018 0.000 0.926 63 Q CA -0.928 54.841 55.803 -0.057 0.000 0.899 63 Q CB 2.113 30.734 28.738 -0.195 0.000 1.250 63 Q HN 0.675 nan 8.270 nan 0.000 0.441 64 Q N 2.018 121.749 119.800 -0.114 0.000 2.294 64 Q HA 0.305 4.645 4.340 0.001 0.000 0.264 64 Q C -1.416 174.533 176.000 -0.086 0.000 0.992 64 Q CA -0.553 55.239 55.803 -0.019 0.000 0.747 64 Q CB 1.459 30.271 28.738 0.123 0.000 1.262 64 Q HN 0.698 nan 8.270 nan 0.000 0.452 65 K N 3.257 123.612 120.400 -0.075 0.000 2.168 65 K HA 0.296 4.617 4.320 0.001 0.000 0.258 65 K C -2.285 174.288 176.600 -0.045 0.000 1.010 65 K CA -1.486 54.759 56.287 -0.070 0.000 0.929 65 K CB 0.418 32.887 32.500 -0.052 0.000 0.998 65 K HN 0.417 nan 8.250 nan 0.000 0.479 66 P HA -0.055 nan 4.420 nan 0.000 0.258 66 P C -0.090 177.194 177.300 -0.027 0.000 1.187 66 P CA 0.548 63.629 63.100 -0.030 0.000 0.767 66 P CB 0.055 31.734 31.700 -0.035 0.000 0.770 67 G N 2.635 111.421 108.800 -0.022 0.000 2.367 67 G HA2 -0.231 3.729 3.960 0.001 0.000 0.295 67 G HA3 -0.231 3.729 3.960 0.001 0.000 0.295 67 G C -0.418 174.464 174.900 -0.031 0.000 1.019 67 G CA -0.137 44.948 45.100 -0.025 0.000 1.224 67 G HN 0.658 nan 8.290 nan 0.000 0.510 68 Q N -0.860 118.919 119.800 -0.034 0.000 2.482 68 Q HA 0.549 4.890 4.340 0.001 0.000 0.286 68 Q C -0.143 175.830 176.000 -0.043 0.000 1.007 68 Q CA -0.732 55.050 55.803 -0.036 0.000 0.801 68 Q CB 1.540 30.260 28.738 -0.031 0.000 1.455 68 Q HN 0.348 nan 8.270 nan 0.000 0.398 69 S N 2.706 118.379 115.700 -0.044 0.000 2.549 69 S HA 0.211 4.682 4.470 0.001 0.000 0.283 69 S C -2.309 172.274 174.600 -0.030 0.000 1.320 69 S CA -0.743 57.425 58.200 -0.054 0.000 1.058 69 S CB 0.004 63.175 63.200 -0.047 0.000 0.882 69 S HN 0.304 nan 8.310 nan 0.000 0.498 70 P HA 0.070 nan 4.420 nan 0.000 0.266 70 P C -0.622 176.743 177.300 0.108 0.000 1.193 70 P CA 0.125 63.252 63.100 0.045 0.000 0.770 70 P CB 0.342 32.047 31.700 0.008 0.000 0.836 71 K N 1.679 122.160 120.400 0.135 0.000 2.207 71 K HA 0.471 4.792 4.320 0.001 0.000 0.255 71 K C -0.544 176.130 176.600 0.122 0.000 0.941 71 K CA -1.132 55.218 56.287 0.105 0.000 0.825 71 K CB 1.240 33.750 32.500 0.018 0.000 1.119 71 K HN 0.226 nan 8.250 nan 0.000 0.430 72 L N 3.027 124.277 121.223 0.045 0.000 2.426 72 L HA 0.070 4.410 4.340 0.001 0.000 0.271 72 L C -0.016 176.760 176.870 -0.155 0.000 1.169 72 L CA 0.316 55.042 54.840 -0.190 0.000 0.836 72 L CB 0.582 42.561 42.059 -0.132 0.000 1.112 72 L HN 0.769 nan 8.230 nan 0.000 0.465 73 L N 4.966 126.067 121.223 -0.204 0.000 2.664 73 L HA 0.527 4.867 4.340 0.001 0.000 0.198 73 L C -0.119 176.681 176.870 -0.117 0.000 1.057 73 L CA 0.603 55.353 54.840 -0.149 0.000 0.871 73 L CB 0.316 42.314 42.059 -0.101 0.000 1.364 73 L HN 0.547 nan 8.230 nan 0.000 0.483 74 I N -0.353 120.178 120.570 -0.065 0.000 2.571 74 I HA 0.261 4.431 4.170 0.001 0.000 0.289 74 I C -1.186 174.919 176.117 -0.020 0.000 1.115 74 I CA -0.825 60.447 61.300 -0.046 0.000 1.045 74 I CB 2.040 40.112 38.000 0.120 0.000 1.238 74 I HN 0.113 nan 8.210 nan 0.000 0.424 75 Y N 3.201 123.457 120.300 -0.073 0.000 2.618 75 Y HA 0.526 5.077 4.550 0.001 0.000 0.326 75 Y C 0.557 176.492 175.900 0.058 0.000 1.168 75 Y CA -0.863 57.158 58.100 -0.132 0.000 1.269 75 Y CB 0.358 38.588 38.460 -0.384 0.000 1.388 75 Y HN 0.619 nan 8.280 nan 0.000 0.528 76 W N -0.412 121.103 121.300 0.359 0.000 1.137 76 W HA -0.477 4.183 4.660 0.001 0.000 0.222 76 W C 1.183 177.771 176.519 0.116 0.000 0.931 76 W CA 3.223 60.679 57.345 0.186 0.000 0.426 76 W CB -1.937 27.636 29.460 0.189 0.000 1.913 76 W HN 1.264 nan 8.180 nan 0.000 1.323 77 A N -4.657 118.384 122.820 0.368 0.000 2.973 77 A HA 0.061 4.382 4.320 0.001 0.000 0.215 77 A C 1.401 179.177 177.584 0.320 0.000 2.234 77 A CA 1.066 53.323 52.037 0.367 0.000 1.408 77 A CB -1.276 18.007 19.000 0.471 0.000 0.698 77 A HN 0.136 nan 8.150 nan 0.000 0.460 78 S N -0.053 115.785 115.700 0.229 0.000 2.517 78 S HA 0.178 4.649 4.470 0.001 0.000 0.228 78 S C 1.205 175.844 174.600 0.065 0.000 1.060 78 S CA 1.138 59.421 58.200 0.138 0.000 0.937 78 S CB 0.067 63.334 63.200 0.112 0.000 0.840 78 S HN 1.226 nan 8.310 nan 0.000 0.546 79 T N 3.246 117.826 114.554 0.043 0.000 2.817 79 T HA 0.266 4.617 4.350 0.001 0.000 0.295 79 T C -0.038 174.461 174.700 -0.336 0.000 0.958 79 T CA -0.285 61.744 62.100 -0.118 0.000 1.157 79 T CB 0.161 68.984 68.868 -0.075 0.000 0.898 79 T HN 0.120 nan 8.240 nan 0.000 0.536 80 R N 2.591 122.956 120.500 -0.225 0.000 2.577 80 R HA 0.410 4.750 4.340 0.001 0.000 0.269 80 R C 0.381 176.514 176.300 -0.278 0.000 1.084 80 R CA -0.792 55.186 56.100 -0.202 0.000 1.163 80 R CB 0.629 30.889 30.300 -0.066 0.000 1.100 80 R HN 0.699 nan 8.270 nan 0.000 0.547 81 E N 0.312 120.404 120.200 -0.179 0.000 2.227 81 E HA 0.131 4.481 4.350 0.001 0.000 0.268 81 E C -0.884 175.700 176.600 -0.026 0.000 0.907 81 E CA -0.480 55.859 56.400 -0.103 0.000 0.786 81 E CB 1.772 31.443 29.700 -0.048 0.000 1.191 81 E HN 0.503 nan 8.360 nan 0.000 0.411 82 S N 1.491 117.198 115.700 0.011 0.000 3.959 82 S HA -0.009 4.462 4.470 0.001 0.000 0.473 82 S C 0.876 175.485 174.600 0.015 0.000 1.041 82 S CA 1.219 59.430 58.200 0.019 0.000 1.364 82 S CB -0.744 62.473 63.200 0.029 0.000 0.851 82 S HN 0.820 nan 8.310 nan 0.000 0.543 83 G N 1.785 110.597 108.800 0.019 0.000 2.142 83 G HA2 -0.218 3.742 3.960 0.001 0.000 0.225 83 G HA3 -0.218 3.742 3.960 0.001 0.000 0.225 83 G C -0.051 174.875 174.900 0.043 0.000 1.015 83 G CA -0.224 44.893 45.100 0.029 0.000 0.716 83 G HN 0.758 nan 8.290 nan 0.000 0.508 84 V N 1.686 121.626 119.914 0.044 0.000 2.406 84 V HA 0.403 4.523 4.120 0.001 0.000 0.272 84 V C -1.341 174.843 176.094 0.149 0.000 1.043 84 V CA -1.417 60.942 62.300 0.098 0.000 0.915 84 V CB 1.353 33.205 31.823 0.049 0.000 0.988 84 V HN 0.202 nan 8.190 nan 0.000 0.466 85 P HA 0.154 nan 4.420 nan 0.000 0.267 85 P C 0.250 177.591 177.300 0.069 0.000 1.205 85 P CA -0.201 62.969 63.100 0.116 0.000 0.765 85 P CB 0.494 32.241 31.700 0.078 0.000 0.828 86 D N 2.275 122.677 120.400 0.004 0.000 2.276 86 D HA -0.267 4.374 4.640 0.001 0.000 0.200 86 D C 1.824 178.078 176.300 -0.077 0.000 1.004 86 D CA 1.358 55.345 54.000 -0.022 0.000 0.898 86 D CB -0.294 40.484 40.800 -0.035 0.000 0.906 86 D HN 0.541 nan 8.370 nan 0.000 0.457 87 R N 0.598 120.985 120.500 -0.188 0.000 2.096 87 R HA -0.118 4.222 4.340 0.001 0.000 0.235 87 R C 0.407 176.465 176.300 -0.404 0.000 1.127 87 R CA 0.599 56.495 56.100 -0.340 0.000 0.968 87 R CB -1.009 28.999 30.300 -0.487 0.000 0.861 87 R HN 0.156 nan 8.270 nan 0.000 0.440 88 F N 2.812 122.702 119.950 -0.101 0.000 2.467 88 F HA 0.198 4.725 4.527 0.001 0.000 0.362 88 F C 0.353 176.070 175.800 -0.138 0.000 1.090 88 F CA -0.117 57.795 58.000 -0.147 0.000 1.202 88 F CB 1.091 40.017 39.000 -0.123 0.000 1.113 88 F HN -0.069 nan 8.300 nan 0.000 0.541 89 T N 0.925 115.462 114.554 -0.029 0.000 2.876 89 T HA 0.677 5.027 4.350 0.001 0.000 0.289 89 T C -0.086 174.563 174.700 -0.085 0.000 1.014 89 T CA -1.035 61.038 62.100 -0.046 0.000 0.986 89 T CB 1.873 70.707 68.868 -0.056 0.000 1.021 89 T HN 0.790 nan 8.240 nan 0.000 0.458 90 G N 1.435 110.224 108.800 -0.018 0.000 2.468 90 G HA2 0.551 4.511 3.960 0.001 0.000 0.315 90 G HA3 0.551 4.511 3.960 0.001 0.000 0.315 90 G C -0.092 174.874 174.900 0.110 0.000 1.203 90 G CA -0.636 44.495 45.100 0.052 0.000 0.962 90 G HN 0.885 nan 8.290 nan 0.000 0.476 91 S N 1.297 117.063 115.700 0.110 0.000 2.767 91 S HA 0.977 5.448 4.470 0.001 0.000 0.300 91 S C 0.333 175.022 174.600 0.149 0.000 1.123 91 S CA -0.265 57.990 58.200 0.091 0.000 0.992 91 S CB 1.964 65.180 63.200 0.027 0.000 1.138 91 S HN 2.256 nan 8.310 nan 0.000 0.550 92 G N -0.884 107.910 108.800 -0.010 0.000 2.459 92 G HA2 0.395 4.356 3.960 0.001 0.000 0.685 92 G HA3 0.395 4.356 3.960 0.001 0.000 0.685 92 G C -0.641 173.956 174.900 -0.506 0.000 1.303 92 G CA -0.255 44.669 45.100 -0.294 0.000 0.907 92 G HN 1.741 nan 8.290 nan 0.000 0.632 93 S N -0.539 114.606 115.700 -0.925 0.000 2.669 93 S HA 0.697 5.167 4.470 0.001 0.000 0.304 93 S C 0.829 175.169 174.600 -0.435 0.000 1.021 93 S CA 1.375 59.257 58.200 -0.530 0.000 0.854 93 S CB 0.615 63.688 63.200 -0.212 0.000 1.048 93 S HN 3.110 nan 8.310 nan 0.000 0.452 94 G N 3.176 111.861 108.800 -0.191 0.000 2.588 94 G HA2 -0.278 3.682 3.960 0.001 0.000 0.273 94 G HA3 -0.278 3.682 3.960 0.001 0.000 0.273 94 G C 0.752 175.668 174.900 0.028 0.000 1.211 94 G CA 1.036 46.093 45.100 -0.072 0.000 0.958 94 G HN 2.055 nan 8.290 nan 0.000 0.543 95 T N -2.137 112.411 114.554 -0.009 0.000 3.176 95 T HA 0.535 4.885 4.350 0.001 0.000 0.263 95 T C 0.010 174.790 174.700 0.133 0.000 1.021 95 T CA 1.091 63.266 62.100 0.126 0.000 0.905 95 T CB 0.535 69.438 68.868 0.057 0.000 1.057 95 T HN 0.397 nan 8.240 nan 0.000 0.558 96 D N 0.883 121.177 120.400 -0.176 0.000 2.363 96 D HA 0.458 5.098 4.640 0.001 0.000 0.258 96 D C -1.329 174.781 176.300 -0.317 0.000 1.259 96 D CA -0.413 53.499 54.000 -0.146 0.000 0.921 96 D CB 0.400 41.114 40.800 -0.143 0.000 1.201 96 D HN 0.208 nan 8.370 nan 0.000 0.524 97 F N 0.205 120.235 119.950 0.133 0.000 2.470 97 F HA 0.691 5.219 4.527 0.001 0.000 0.329 97 F C 0.817 176.823 175.800 0.344 0.000 1.072 97 F CA -0.673 57.470 58.000 0.238 0.000 0.989 97 F CB 2.040 41.195 39.000 0.259 0.000 1.193 97 F HN -0.171 nan 8.300 nan 0.000 0.481 98 T N 2.942 117.791 114.554 0.492 0.000 2.971 98 T HA 0.498 4.848 4.350 0.001 0.000 0.304 98 T C -1.578 173.117 174.700 -0.009 0.000 1.038 98 T CA -0.456 61.798 62.100 0.257 0.000 1.007 98 T CB 1.647 70.573 68.868 0.096 0.000 1.055 98 T HN 0.467 nan 8.240 nan 0.000 0.451 99 L N 3.199 124.156 121.223 -0.443 0.000 2.317 99 L HA 0.850 5.190 4.340 0.001 0.000 0.281 99 L C -0.152 176.449 176.870 -0.447 0.000 1.024 99 L CA 0.054 54.401 54.840 -0.821 0.000 0.810 99 L CB 1.844 42.866 42.059 -1.728 0.000 1.240 99 L HN 0.687 nan 8.230 nan 0.000 0.427 100 T N 5.868 120.228 114.554 -0.323 0.000 2.890 100 T HA 0.591 4.941 4.350 0.001 0.000 0.295 100 T C -0.844 173.733 174.700 -0.206 0.000 0.993 100 T CA -0.366 61.603 62.100 -0.218 0.000 0.979 100 T CB 0.250 69.030 68.868 -0.146 0.000 0.967 100 T HN 0.476 nan 8.240 nan 0.000 0.441 101 I N 5.205 125.639 120.570 -0.227 0.000 2.390 101 I HA 0.337 4.507 4.170 0.001 0.000 0.283 101 I C 0.633 176.590 176.117 -0.265 0.000 1.016 101 I CA -0.822 60.299 61.300 -0.298 0.000 1.151 101 I CB 1.646 39.484 38.000 -0.269 0.000 1.293 101 I HN 0.741 nan 8.210 nan 0.000 0.458 102 S N 3.141 118.676 115.700 -0.275 0.000 2.586 102 S HA 0.428 4.899 4.470 0.001 0.000 0.274 102 S C 0.462 174.932 174.600 -0.218 0.000 1.281 102 S CA -0.467 57.611 58.200 -0.202 0.000 1.035 102 S CB 1.443 64.547 63.200 -0.159 0.000 0.962 102 S HN 0.665 nan 8.310 nan 0.000 0.512 103 S N -0.141 115.469 115.700 -0.151 0.000 3.797 103 S HA -0.115 4.355 4.470 0.001 0.000 0.374 103 S C 0.100 174.620 174.600 -0.133 0.000 0.970 103 S CA 0.334 58.459 58.200 -0.126 0.000 1.177 103 S CB -2.243 60.883 63.200 -0.123 0.000 0.891 103 S HN 1.056 nan 8.310 nan 0.000 0.491 104 V N 2.090 121.936 119.914 -0.113 0.000 2.484 104 V HA -0.033 4.087 4.120 0.001 0.000 0.276 104 V C 1.201 177.265 176.094 -0.050 0.000 0.976 104 V CA 0.570 62.820 62.300 -0.083 0.000 1.141 104 V CB 0.076 31.868 31.823 -0.051 0.000 0.975 104 V HN 0.504 nan 8.190 nan 0.000 0.466 105 Q N 3.173 122.949 119.800 -0.041 0.000 2.500 105 Q HA 0.357 4.698 4.340 0.001 0.000 0.215 105 Q C 1.419 177.420 176.000 0.001 0.000 1.062 105 Q CA 0.506 56.299 55.803 -0.017 0.000 0.996 105 Q CB 0.911 29.644 28.738 -0.008 0.000 1.239 105 Q HN 0.703 nan 8.270 nan 0.000 0.578 106 A N 1.216 124.032 122.820 -0.008 0.000 1.968 106 A HA -0.101 4.219 4.320 0.001 0.000 0.217 106 A C 0.749 178.332 177.584 -0.001 0.000 1.169 106 A CA 1.071 53.097 52.037 -0.018 0.000 0.638 106 A CB -0.016 18.963 19.000 -0.036 0.000 0.812 106 A HN 0.627 nan 8.150 nan 0.000 0.446 107 E N 1.214 121.424 120.200 0.018 0.000 2.452 107 E HA 0.156 4.506 4.350 0.001 0.000 0.293 107 E C -0.682 175.970 176.600 0.086 0.000 1.535 107 E CA 0.120 56.540 56.400 0.034 0.000 1.816 107 E CB -0.019 29.699 29.700 0.030 0.000 1.494 107 E HN 0.368 nan 8.360 nan 0.000 0.464 108 D N -0.015 120.445 120.400 0.101 0.000 2.594 108 D HA 0.070 4.710 4.640 0.001 0.000 0.256 108 D C -0.231 176.176 176.300 0.178 0.000 1.393 108 D CA -0.193 53.928 54.000 0.201 0.000 0.797 108 D CB 0.496 41.431 40.800 0.226 0.000 1.110 108 D HN 0.239 nan 8.370 nan 0.000 0.495 109 L N 1.690 122.958 121.223 0.074 0.000 2.456 109 L HA 0.409 4.750 4.340 0.001 0.000 0.277 109 L C -0.067 176.798 176.870 -0.009 0.000 1.124 109 L CA 0.329 55.190 54.840 0.035 0.000 0.880 109 L CB 0.276 42.322 42.059 -0.022 0.000 1.192 109 L HN 0.013 nan 8.230 nan 0.000 0.463 110 A N 3.783 126.589 122.820 -0.023 0.000 2.566 110 A HA 0.655 4.976 4.320 0.001 0.000 0.290 110 A C -1.546 175.896 177.584 -0.235 0.000 1.071 110 A CA -0.565 51.340 52.037 -0.221 0.000 0.658 110 A CB 1.222 19.894 19.000 -0.545 0.000 1.285 110 A HN 0.228 nan 8.150 nan 0.000 0.427 111 V N 0.766 120.510 119.914 -0.283 0.000 2.472 111 V HA 0.482 4.603 4.120 0.001 0.000 0.290 111 V C -1.236 174.573 176.094 -0.475 0.000 1.037 111 V CA -0.178 61.947 62.300 -0.292 0.000 0.908 111 V CB 1.066 32.735 31.823 -0.257 0.000 0.985 111 V HN 0.687 nan 8.190 nan 0.000 0.454 112 Y N 3.849 124.063 120.300 -0.144 0.000 2.334 112 Y HA 0.573 5.123 4.550 0.001 0.000 0.336 112 Y C -0.460 175.480 175.900 0.066 0.000 0.960 112 Y CA -0.489 57.653 58.100 0.070 0.000 1.164 112 Y CB 1.204 39.745 38.460 0.135 0.000 1.155 112 Y HN 0.521 nan 8.280 nan 0.000 0.478 113 Y N 2.241 122.815 120.300 0.455 0.000 2.377 113 Y HA 0.509 5.059 4.550 0.001 0.000 0.339 113 Y C 0.205 176.273 175.900 0.280 0.000 1.011 113 Y CA -1.172 57.137 58.100 0.349 0.000 1.093 113 Y CB 1.317 39.969 38.460 0.321 0.000 1.201 113 Y HN 0.709 nan 8.280 nan 0.000 0.455 114 c N 2.283 120.937 118.600 0.091 0.000 2.366 114 c HA 0.865 5.435 4.570 0.001 0.000 0.345 114 c C -0.625 173.349 174.090 -0.194 0.000 1.209 114 c CA -1.172 54.915 56.329 -0.404 0.000 2.050 114 c CB 0.527 42.384 42.510 -1.088 0.000 2.359 114 c HN 0.971 nan 8.230 nan 0.000 0.527 115 K N 2.583 122.814 120.400 -0.282 0.000 2.378 115 K HA 0.639 4.959 4.320 0.001 0.000 0.252 115 K C -0.797 175.633 176.600 -0.283 0.000 0.931 115 K CA -0.281 55.746 56.287 -0.432 0.000 0.794 115 K CB 1.557 33.708 32.500 -0.581 0.000 1.181 115 K HN 0.885 nan 8.250 nan 0.000 0.425 116 Q N 1.149 120.810 119.800 -0.233 0.000 2.230 116 Q HA 0.324 4.664 4.340 0.001 0.000 0.253 116 Q C -0.383 175.586 176.000 -0.052 0.000 0.919 116 Q CA -0.534 55.195 55.803 -0.124 0.000 0.908 116 Q CB 1.864 30.547 28.738 -0.092 0.000 1.245 116 Q HN 0.678 nan 8.270 nan 0.000 0.437 117 S N 0.975 116.671 115.700 -0.006 0.000 2.941 117 S HA 0.119 4.590 4.470 0.001 0.000 0.251 117 S C -0.012 174.494 174.600 -0.157 0.000 1.029 117 S CA -0.561 57.542 58.200 -0.161 0.000 1.062 117 S CB -0.357 62.789 63.200 -0.090 0.000 0.977 117 S HN 0.727 nan 8.310 nan 0.000 0.552 118 Y N 2.376 122.591 120.300 -0.142 0.000 2.365 118 Y HA 0.378 4.928 4.550 0.001 0.000 0.293 118 Y C 0.382 176.184 175.900 -0.164 0.000 1.119 118 Y CA 0.926 58.950 58.100 -0.127 0.000 1.203 118 Y CB 0.318 38.788 38.460 0.016 0.000 1.026 118 Y HN 0.541 nan 8.280 nan 0.000 0.549 119 N N 1.097 119.804 118.700 0.012 0.000 2.629 119 N HA 0.257 4.997 4.740 0.001 0.000 0.277 119 N C -1.419 174.037 175.510 -0.089 0.000 1.188 119 N CA -0.151 52.856 53.050 -0.072 0.000 0.835 119 N CB 0.234 38.763 38.487 0.069 0.000 1.420 119 N HN 0.322 nan 8.380 nan 0.000 0.542 120 L N -0.045 121.064 121.223 -0.190 0.000 3.233 120 L HA -0.316 4.024 4.340 0.001 0.000 0.335 120 L C -0.786 175.929 176.870 -0.257 0.000 1.091 120 L CA 0.455 55.180 54.840 -0.193 0.000 1.236 120 L CB -0.788 41.237 42.059 -0.056 0.000 1.164 120 L HN 0.562 nan 8.230 nan 0.000 0.490 121 Y N -0.011 120.256 120.300 -0.056 0.000 2.356 121 Y HA 0.480 5.031 4.550 0.001 0.000 0.334 121 Y C 0.650 176.488 175.900 -0.103 0.000 0.958 121 Y CA -0.065 57.966 58.100 -0.116 0.000 1.196 121 Y CB 1.845 40.247 38.460 -0.096 0.000 1.137 121 Y HN 0.550 nan 8.280 nan 0.000 0.485 122 T N 0.128 114.679 114.554 -0.005 0.000 2.932 122 T HA 0.697 5.047 4.350 0.001 0.000 0.289 122 T C -0.909 173.689 174.700 -0.169 0.000 1.039 122 T CA -0.653 61.452 62.100 0.007 0.000 1.024 122 T CB 1.329 70.223 68.868 0.044 0.000 1.090 122 T HN 0.223 nan 8.240 nan 0.000 0.496 123 F N 0.079 120.024 119.950 -0.009 0.000 2.523 123 F HA 0.713 5.240 4.527 0.001 0.000 0.329 123 F C 1.217 177.038 175.800 0.035 0.000 1.061 123 F CA -0.523 57.471 58.000 -0.010 0.000 0.967 123 F CB 1.691 40.647 39.000 -0.073 0.000 1.218 123 F HN 1.011 nan 8.300 nan 0.000 0.480 124 G N -0.033 108.923 108.800 0.261 0.000 2.588 124 G HA2 0.394 4.354 3.960 0.001 0.000 0.278 124 G HA3 0.394 4.354 3.960 0.001 0.000 0.278 124 G C 0.923 176.000 174.900 0.294 0.000 1.307 124 G CA -0.197 45.023 45.100 0.201 0.000 1.016 124 G HN 0.881 nan 8.290 nan 0.000 0.503 125 G N -1.593 107.330 108.800 0.206 0.000 2.430 125 G HA2 0.463 4.423 3.960 0.001 0.000 0.216 125 G HA3 0.463 4.423 3.960 0.001 0.000 0.216 125 G C 0.889 175.912 174.900 0.205 0.000 1.146 125 G CA 1.040 46.261 45.100 0.202 0.000 0.793 125 G HN 1.976 nan 8.290 nan 0.000 0.537 126 G N -2.472 106.351 108.800 0.038 0.000 2.428 126 G HA2 0.317 4.277 3.960 0.001 0.000 0.681 126 G HA3 0.317 4.277 3.960 0.001 0.000 0.681 126 G C -0.910 173.924 174.900 -0.110 0.000 1.340 126 G CA -0.278 44.623 45.100 -0.331 0.000 0.915 126 G HN 0.533 nan 8.290 nan 0.000 0.645 127 T N 1.212 115.706 114.554 -0.099 0.000 2.949 127 T HA 0.452 4.802 4.350 0.001 0.000 0.300 127 T C -0.042 174.689 174.700 0.050 0.000 0.988 127 T CA -0.601 61.523 62.100 0.039 0.000 0.993 127 T CB 1.372 70.319 68.868 0.132 0.000 0.984 127 T HN 0.662 nan 8.240 nan 0.000 0.442 128 K N 3.761 124.184 120.400 0.038 0.000 2.310 128 K HA 0.320 4.640 4.320 0.001 0.000 0.290 128 K C -0.366 176.291 176.600 0.094 0.000 1.077 128 K CA -0.688 55.628 56.287 0.048 0.000 0.922 128 K CB 0.296 32.814 32.500 0.029 0.000 1.057 128 K HN 0.340 nan 8.250 nan 0.000 0.479 129 L N 6.681 127.998 121.223 0.158 0.000 2.358 129 L HA 0.143 4.484 4.340 0.001 0.000 0.274 129 L C -0.422 176.510 176.870 0.103 0.000 1.136 129 L CA 0.077 55.011 54.840 0.156 0.000 0.970 129 L CB 0.079 42.299 42.059 0.268 0.000 1.314 129 L HN 0.533 nan 8.230 nan 0.000 0.427 130 E N 3.767 124.007 120.200 0.067 0.000 2.249 130 E HA 0.362 4.713 4.350 0.001 0.000 0.280 130 E C -0.496 176.127 176.600 0.039 0.000 1.016 130 E CA -0.754 55.669 56.400 0.038 0.000 0.830 130 E CB 1.616 31.339 29.700 0.039 0.000 1.081 130 E HN 0.482 nan 8.360 nan 0.000 0.395 131 I N 2.376 122.947 120.570 0.002 0.000 2.638 131 I HA 0.086 4.256 4.170 0.001 0.000 0.286 131 I C 0.894 177.029 176.117 0.029 0.000 1.088 131 I CA -0.413 60.884 61.300 -0.005 0.000 1.397 131 I CB 0.643 38.610 38.000 -0.057 0.000 1.414 131 I HN 0.418 nan 8.210 nan 0.000 0.566 135 D N 0.609 121.227 120.400 0.363 0.000 2.364 135 D HA 0.482 5.123 4.640 0.001 0.000 0.236 135 D C 0.504 177.021 176.300 0.361 0.000 1.221 135 D CA 1.358 55.570 54.000 0.353 0.000 0.891 135 D CB 0.545 41.432 40.800 0.146 0.000 1.190 135 D HN 1.220 nan 8.370 nan 0.000 0.449 136 A N -0.333 122.718 122.820 0.384 0.000 2.606 136 A HA 0.728 5.049 4.320 0.001 0.000 0.293 136 A C -1.306 176.404 177.584 0.209 0.000 1.082 136 A CA -0.661 51.529 52.037 0.254 0.000 0.685 136 A CB 1.339 20.463 19.000 0.207 0.000 1.284 136 A HN 0.625 nan 8.150 nan 0.000 0.408 137 A N 2.468 125.369 122.820 0.136 0.000 2.354 137 A HA 0.665 4.986 4.320 0.001 0.000 0.281 137 A C -2.247 175.363 177.584 0.042 0.000 1.174 137 A CA -1.358 50.731 52.037 0.086 0.000 0.828 137 A CB -0.555 18.494 19.000 0.081 0.000 1.099 137 A HN 0.543 nan 8.150 nan 0.000 0.516 138 P HA 0.100 nan 4.420 nan 0.000 0.266 138 P C -0.335 177.000 177.300 0.057 0.000 1.195 138 P CA 0.344 63.470 63.100 0.042 0.000 0.768 138 P CB 0.467 32.075 31.700 -0.153 0.000 0.838 139 T N 1.910 116.523 114.554 0.099 0.000 3.332 139 T HA 0.220 4.570 4.350 0.001 0.000 0.385 139 T C 0.351 175.105 174.700 0.090 0.000 1.695 139 T CA -0.439 61.707 62.100 0.077 0.000 1.397 139 T CB 0.060 68.972 68.868 0.072 0.000 1.100 139 T HN 0.234 nan 8.240 nan 0.000 0.669 140 V N 2.919 122.869 119.914 0.059 0.000 3.237 140 V HA 0.654 4.774 4.120 0.001 0.000 0.305 140 V C -0.165 175.985 176.094 0.092 0.000 1.096 140 V CA 0.149 62.484 62.300 0.058 0.000 1.130 140 V CB 1.211 33.020 31.823 -0.024 0.000 1.048 140 V HN 0.955 nan 8.190 nan 0.000 0.484 141 S N 5.506 121.289 115.700 0.137 0.000 2.584 141 S HA 0.372 4.842 4.470 0.001 0.000 0.282 141 S C -0.975 173.757 174.600 0.221 0.000 1.138 141 S CA -0.552 57.752 58.200 0.174 0.000 0.987 141 S CB 0.406 63.797 63.200 0.318 0.000 1.137 141 S HN 0.941 nan 8.310 nan 0.000 0.457 142 I N 2.855 123.439 120.570 0.024 0.000 2.532 142 I HA 0.716 4.887 4.170 0.001 0.000 0.292 142 I C -1.569 174.429 176.117 -0.198 0.000 1.014 142 I CA -0.853 60.482 61.300 0.059 0.000 1.340 142 I CB 0.600 38.682 38.000 0.136 0.000 1.422 142 I HN 0.679 nan 8.210 nan 0.000 0.528 143 F N 7.673 127.545 119.950 -0.130 0.000 2.553 143 F HA 0.469 4.996 4.527 0.001 0.000 0.335 143 F C -2.131 173.509 175.800 -0.267 0.000 1.148 143 F CA -2.104 55.774 58.000 -0.203 0.000 0.963 143 F CB 1.196 40.116 39.000 -0.132 0.000 1.217 143 F HN 0.301 nan 8.300 nan 0.000 0.441 144 P HA 0.170 nan 4.420 nan 0.000 0.272 144 P C -2.563 174.643 177.300 -0.156 0.000 1.240 144 P CA -1.143 61.745 63.100 -0.353 0.000 0.791 144 P CB 0.171 31.551 31.700 -0.533 0.000 0.978 145 P HA -0.034 nan 4.420 nan 0.000 0.270 145 P C -0.086 177.151 177.300 -0.104 0.000 1.216 145 P CA 0.561 63.532 63.100 -0.215 0.000 0.788 145 P CB 0.002 31.461 31.700 -0.402 0.000 0.883 146 S N -0.761 114.893 115.700 -0.076 0.000 2.462 146 S HA 0.232 4.702 4.470 0.001 0.000 0.294 146 S C 1.379 175.965 174.600 -0.025 0.000 1.144 146 S CA -0.064 58.117 58.200 -0.032 0.000 1.088 146 S CB 1.214 64.404 63.200 -0.017 0.000 1.009 146 S HN 0.542 nan 8.310 nan 0.000 0.484 147 S N 2.484 118.182 115.700 -0.002 0.000 2.451 147 S HA -0.398 4.073 4.470 0.001 0.000 0.272 147 S C 1.764 176.366 174.600 0.003 0.000 1.136 147 S CA 2.483 60.690 58.200 0.011 0.000 1.209 147 S CB -1.063 62.148 63.200 0.018 0.000 1.130 147 S HN 0.969 nan 8.310 nan 0.000 0.440 148 E N 0.796 120.995 120.200 -0.002 0.000 2.110 148 E HA -0.259 4.092 4.350 0.001 0.000 0.193 148 E C 2.399 178.992 176.600 -0.012 0.000 0.988 148 E CA 1.291 57.689 56.400 -0.003 0.000 0.804 148 E CB -0.767 28.931 29.700 -0.003 0.000 0.745 148 E HN 0.863 nan 8.360 nan 0.000 0.458 149 Q N 1.071 120.857 119.800 -0.024 0.000 2.112 149 Q HA -0.217 4.123 4.340 0.001 0.000 0.206 149 Q C 2.248 178.226 176.000 -0.036 0.000 0.987 149 Q CA 1.906 57.687 55.803 -0.037 0.000 0.858 149 Q CB -0.166 28.535 28.738 -0.061 0.000 0.905 149 Q HN 0.461 nan 8.270 nan 0.000 0.420 150 L N 0.305 121.508 121.223 -0.032 0.000 1.973 150 L HA -0.152 4.188 4.340 0.001 0.000 0.208 150 L C 2.670 179.545 176.870 0.007 0.000 1.073 150 L CA 1.822 56.655 54.840 -0.012 0.000 0.746 150 L CB -0.872 41.193 42.059 0.011 0.000 0.891 150 L HN 0.405 nan 8.230 nan 0.000 0.433 151 T N -4.212 110.349 114.554 0.011 0.000 3.139 151 T HA -0.059 4.292 4.350 0.001 0.000 0.267 151 T C 1.261 175.965 174.700 0.007 0.000 1.164 151 T CA 0.908 63.016 62.100 0.014 0.000 1.075 151 T CB -0.216 68.662 68.868 0.016 0.000 0.904 151 T HN 0.149 nan 8.240 nan 0.000 0.540 152 S N 0.416 116.116 115.700 0.000 0.000 2.601 152 S HA 0.540 5.010 4.470 0.001 0.000 0.244 152 S C 1.334 175.931 174.600 -0.005 0.000 1.001 152 S CA -0.230 57.969 58.200 -0.003 0.000 0.984 152 S CB 0.358 63.554 63.200 -0.007 0.000 0.842 152 S HN 0.897 nan 8.310 nan 0.000 0.474 153 G N 0.800 109.599 108.800 -0.001 0.000 2.142 153 G HA2 0.003 3.963 3.960 0.001 0.000 0.225 153 G HA3 0.003 3.963 3.960 0.001 0.000 0.225 153 G C 0.114 175.010 174.900 -0.006 0.000 1.015 153 G CA -0.254 44.847 45.100 0.002 0.000 0.716 153 G HN 0.920 nan 8.290 nan 0.000 0.508 154 G N -1.689 107.100 108.800 -0.018 0.000 2.660 154 G HA2 1.009 4.969 3.960 0.001 0.000 0.290 154 G HA3 1.009 4.969 3.960 0.001 0.000 0.290 154 G C -0.883 173.972 174.900 -0.076 0.000 1.432 154 G CA 0.441 45.518 45.100 -0.038 0.000 0.807 154 G HN 1.906 nan 8.290 nan 0.000 0.485 155 A N -0.023 122.726 122.820 -0.118 0.000 2.456 155 A HA 0.809 5.129 4.320 0.001 0.000 0.288 155 A C -0.615 176.809 177.584 -0.267 0.000 1.042 155 A CA -0.397 51.494 52.037 -0.244 0.000 0.738 155 A CB 1.413 20.218 19.000 -0.325 0.000 1.266 155 A HN 1.278 nan 8.150 nan 0.000 0.407 156 S N 0.636 116.166 115.700 -0.283 0.000 2.538 156 S HA 0.708 5.178 4.470 0.001 0.000 0.288 156 S C -0.712 173.731 174.600 -0.262 0.000 1.108 156 S CA -0.595 57.456 58.200 -0.248 0.000 0.971 156 S CB 1.805 64.905 63.200 -0.167 0.000 1.041 156 S HN 0.882 nan 8.310 nan 0.000 0.483 157 V N 3.111 122.855 119.914 -0.283 0.000 2.487 157 V HA 0.727 4.847 4.120 0.001 0.000 0.298 157 V C -0.241 175.842 176.094 -0.019 0.000 1.028 157 V CA -0.786 61.410 62.300 -0.173 0.000 0.860 157 V CB 1.409 33.099 31.823 -0.223 0.000 0.991 157 V HN 0.784 nan 8.190 nan 0.000 0.427 158 V N 1.734 121.729 119.914 0.134 0.000 2.823 158 V HA 0.912 5.033 4.120 0.001 0.000 0.312 158 V C -0.374 175.763 176.094 0.071 0.000 1.072 158 V CA -0.801 61.570 62.300 0.117 0.000 0.937 158 V CB 1.689 33.354 31.823 -0.264 0.000 1.013 158 V HN 1.036 nan 8.190 nan 0.000 0.430 159 c N 2.663 121.209 118.600 -0.090 0.000 2.482 159 c HA 0.828 5.398 4.570 0.001 0.000 0.317 159 c C -0.565 173.332 174.090 -0.322 0.000 1.197 159 c CA -0.799 55.402 56.329 -0.215 0.000 1.432 159 c CB 0.006 42.393 42.510 -0.204 0.000 2.062 159 c HN 0.758 nan 8.230 nan 0.000 0.471 160 F N 2.342 122.310 119.950 0.029 0.000 2.375 160 F HA 0.569 5.096 4.527 0.001 0.000 0.333 160 F C 0.594 176.400 175.800 0.010 0.000 1.104 160 F CA -1.143 56.846 58.000 -0.019 0.000 1.149 160 F CB 0.781 39.749 39.000 -0.054 0.000 1.190 160 F HN 0.311 nan 8.300 nan 0.000 0.533 161 L N 3.960 125.314 121.223 0.218 0.000 2.599 161 L HA 0.300 4.640 4.340 0.001 0.000 0.241 161 L C -0.528 176.508 176.870 0.277 0.000 1.207 161 L CA -0.453 54.517 54.840 0.217 0.000 0.987 161 L CB -0.401 41.771 42.059 0.188 0.000 1.318 161 L HN 0.545 nan 8.230 nan 0.000 0.458 162 N N 1.397 120.198 118.700 0.168 0.000 2.444 162 N HA 0.079 4.820 4.740 0.001 0.000 0.255 162 N C 0.670 176.209 175.510 0.048 0.000 1.255 162 N CA 0.035 53.121 53.050 0.060 0.000 0.933 162 N CB 0.194 38.694 38.487 0.021 0.000 1.143 162 N HN 0.271 nan 8.380 nan 0.000 0.453 163 N N -1.075 117.586 118.700 -0.064 0.000 2.721 163 N HA -0.223 4.518 4.740 0.001 0.000 0.249 163 N C -0.971 174.552 175.510 0.021 0.000 1.072 163 N CA 0.736 53.756 53.050 -0.050 0.000 0.710 163 N CB -1.648 36.835 38.487 -0.006 0.000 0.993 163 N HN 0.493 nan 8.380 nan 0.000 0.547 164 F N -1.602 118.369 119.950 0.035 0.000 2.411 164 F HA 0.811 5.339 4.527 0.001 0.000 0.324 164 F C -0.001 175.927 175.800 0.213 0.000 1.086 164 F CA -1.567 56.405 58.000 -0.047 0.000 1.028 164 F CB 0.957 39.745 39.000 -0.353 0.000 1.284 164 F HN 0.037 nan 8.300 nan 0.000 0.501 165 Y N 0.776 121.332 120.300 0.428 0.000 2.393 165 Y HA 0.439 4.989 4.550 0.001 0.000 0.320 165 Y C -3.249 173.036 175.900 0.642 0.000 1.241 165 Y CA -2.365 56.060 58.100 0.542 0.000 1.122 165 Y CB 1.470 40.128 38.460 0.331 0.000 1.322 165 Y HN 0.461 nan 8.280 nan 0.000 0.441 166 P HA 0.156 nan 4.420 nan 0.000 0.277 166 P C 0.499 177.923 177.300 0.208 0.000 1.276 166 P CA -0.308 62.686 63.100 -0.176 0.000 0.788 166 P CB 0.912 32.404 31.700 -0.347 0.000 1.114 167 K N 0.187 120.437 120.400 -0.249 0.000 2.089 167 K HA -0.156 4.165 4.320 0.001 0.000 0.210 167 K C -0.318 176.329 176.600 0.078 0.000 1.048 167 K CA 1.652 57.620 56.287 -0.532 0.000 0.926 167 K CB -0.803 31.204 32.500 -0.820 0.000 0.714 167 K HN 0.457 nan 8.250 nan 0.000 0.448 168 D N 1.122 121.517 120.400 -0.009 0.000 2.358 168 D HA 0.073 4.714 4.640 0.001 0.000 0.258 168 D C -0.092 176.214 176.300 0.009 0.000 1.223 168 D CA 0.331 54.331 54.000 -0.001 0.000 0.886 168 D CB 0.675 41.425 40.800 -0.084 0.000 1.120 168 D HN 0.250 nan 8.370 nan 0.000 0.482 169 I N 1.926 122.522 120.570 0.044 0.000 2.599 169 I HA 0.108 4.279 4.170 0.001 0.000 0.285 169 I C -1.487 174.623 176.117 -0.011 0.000 1.168 169 I CA -0.681 60.572 61.300 -0.078 0.000 1.060 169 I CB 1.480 39.205 38.000 -0.459 0.000 1.249 169 I HN -0.039 nan 8.210 nan 0.000 0.442 170 N N 6.532 125.216 118.700 -0.026 0.000 2.469 170 N HA 0.352 5.092 4.740 0.001 0.000 0.239 170 N C -1.239 174.241 175.510 -0.049 0.000 1.053 170 N CA -0.126 52.923 53.050 -0.002 0.000 0.937 170 N CB 1.179 39.669 38.487 0.005 0.000 1.163 170 N HN 0.336 nan 8.380 nan 0.000 0.509 171 V N 4.694 124.569 119.914 -0.066 0.000 2.383 171 V HA 0.275 4.395 4.120 0.001 0.000 0.275 171 V C -0.026 176.006 176.094 -0.103 0.000 1.036 171 V CA -0.586 61.630 62.300 -0.141 0.000 0.889 171 V CB 0.642 32.332 31.823 -0.222 0.000 0.985 171 V HN 0.568 nan 8.190 nan 0.000 0.459 172 K N 3.999 124.326 120.400 -0.122 0.000 2.358 172 K HA 0.492 4.813 4.320 0.001 0.000 0.260 172 K C -1.317 175.249 176.600 -0.055 0.000 0.956 172 K CA -0.674 55.595 56.287 -0.030 0.000 0.834 172 K CB 1.321 33.820 32.500 -0.002 0.000 1.102 172 K HN 0.429 nan 8.250 nan 0.000 0.431 173 W N 2.627 123.932 121.300 0.008 0.000 2.261 173 W HA 0.256 4.916 4.660 0.001 0.000 0.323 173 W C 0.139 176.671 176.519 0.023 0.000 1.243 173 W CA -0.285 57.074 57.345 0.023 0.000 1.210 173 W CB 1.038 30.513 29.460 0.025 0.000 1.149 173 W HN 0.312 nan 8.180 nan 0.000 0.562 174 K N 4.239 124.817 120.400 0.296 0.000 2.426 174 K HA 0.368 4.688 4.320 0.001 0.000 0.254 174 K C -0.959 175.732 176.600 0.152 0.000 0.936 174 K CA -0.925 55.459 56.287 0.161 0.000 0.801 174 K CB 1.811 34.360 32.500 0.080 0.000 1.139 174 K HN 0.195 nan 8.250 nan 0.000 0.424 175 I N 3.656 124.240 120.570 0.023 0.000 2.287 175 I HA 0.032 4.202 4.170 0.001 0.000 0.290 175 I C 0.310 176.330 176.117 -0.162 0.000 1.069 175 I CA -0.175 61.018 61.300 -0.178 0.000 1.237 175 I CB -0.410 37.318 38.000 -0.453 0.000 1.418 175 I HN 0.784 nan 8.210 nan 0.000 0.481 176 D N 4.475 124.788 120.400 -0.146 0.000 2.657 176 D HA -0.299 4.341 4.640 0.001 0.000 0.173 176 D C 1.083 177.367 176.300 -0.027 0.000 1.460 176 D CA 1.974 55.928 54.000 -0.076 0.000 1.277 176 D CB -1.098 39.671 40.800 -0.052 0.000 1.156 176 D HN 0.815 nan 8.370 nan 0.000 0.430 177 G N -1.924 106.868 108.800 -0.014 0.000 3.724 177 G HA2 0.065 4.026 3.960 0.001 0.000 0.212 177 G HA3 0.065 4.026 3.960 0.001 0.000 0.212 177 G C -0.003 174.902 174.900 0.009 0.000 0.928 177 G CA 0.115 45.217 45.100 0.003 0.000 0.879 177 G HN 0.497 nan 8.290 nan 0.000 0.424 178 S N 1.800 117.505 115.700 0.008 0.000 2.488 178 S HA 0.437 4.907 4.470 0.001 0.000 0.278 178 S C -0.376 174.218 174.600 -0.011 0.000 1.259 178 S CA 0.131 58.337 58.200 0.010 0.000 1.061 178 S CB 1.169 64.396 63.200 0.045 0.000 0.910 178 S HN 0.406 nan 8.310 nan 0.000 0.491 179 E N 2.739 122.948 120.200 0.014 0.000 2.121 179 E HA 0.225 4.576 4.350 0.001 0.000 0.255 179 E C -0.300 176.320 176.600 0.034 0.000 0.906 179 E CA -0.761 55.661 56.400 0.036 0.000 0.745 179 E CB 0.800 30.531 29.700 0.053 0.000 1.155 179 E HN 0.492 nan 8.360 nan 0.000 0.424 180 R N 1.073 121.585 120.500 0.020 0.000 2.549 180 R HA 0.312 4.652 4.340 0.001 0.000 0.267 180 R C 0.597 176.913 176.300 0.026 0.000 1.045 180 R CA -0.543 55.565 56.100 0.014 0.000 1.115 180 R CB 0.907 31.201 30.300 -0.011 0.000 1.121 180 R HN 0.237 nan 8.270 nan 0.000 0.543 181 Q N 0.219 120.029 119.800 0.017 0.000 2.519 181 Q HA 0.078 4.419 4.340 0.001 0.000 0.248 181 Q C -0.616 175.382 176.000 -0.003 0.000 0.804 181 Q CA 0.230 56.049 55.803 0.026 0.000 0.979 181 Q CB 0.228 28.996 28.738 0.049 0.000 1.282 181 Q HN 0.844 nan 8.270 nan 0.000 0.558 182 N N 1.370 120.067 118.700 -0.005 0.000 2.355 182 N HA 0.111 4.852 4.740 0.001 0.000 0.282 182 N C 0.425 175.912 175.510 -0.038 0.000 1.374 182 N CA 1.571 54.613 53.050 -0.012 0.000 0.929 182 N CB -0.404 38.080 38.487 -0.006 0.000 1.278 182 N HN 0.323 nan 8.380 nan 0.000 0.491 183 G N -0.023 108.753 108.800 -0.039 0.000 2.629 183 G HA2 -0.054 3.907 3.960 0.001 0.000 0.154 183 G HA3 -0.054 3.907 3.960 0.001 0.000 0.154 183 G C -0.950 173.884 174.900 -0.111 0.000 1.077 183 G CA -0.237 44.823 45.100 -0.067 0.000 0.831 183 G HN 0.639 nan 8.290 nan 0.000 0.495 184 V N 1.405 121.285 119.914 -0.057 0.000 2.454 184 V HA 0.452 4.573 4.120 0.001 0.000 0.267 184 V C -0.490 175.637 176.094 0.056 0.000 0.993 184 V CA -0.754 61.521 62.300 -0.040 0.000 0.836 184 V CB 1.210 33.037 31.823 0.006 0.000 1.055 184 V HN 0.339 nan 8.190 nan 0.000 0.452 185 L N 4.426 125.674 121.223 0.042 0.000 2.287 185 L HA 0.617 4.957 4.340 0.001 0.000 0.287 185 L C 0.268 177.186 176.870 0.079 0.000 1.022 185 L CA -0.061 54.822 54.840 0.071 0.000 0.814 185 L CB 1.360 43.447 42.059 0.048 0.000 1.217 185 L HN 0.450 nan 8.230 nan 0.000 0.420 186 N N 1.115 119.877 118.700 0.103 0.000 2.491 186 N HA 0.718 5.459 4.740 0.001 0.000 0.279 186 N C -0.706 174.854 175.510 0.083 0.000 1.236 186 N CA -0.591 52.463 53.050 0.007 0.000 0.982 186 N CB 1.436 39.818 38.487 -0.177 0.000 1.194 186 N HN 0.432 nan 8.380 nan 0.000 0.582 187 S N -0.797 114.882 115.700 -0.035 0.000 2.586 187 S HA 0.270 4.740 4.470 0.001 0.000 0.296 187 S C -1.997 172.703 174.600 0.167 0.000 1.120 187 S CA -0.706 57.628 58.200 0.223 0.000 0.927 187 S CB 0.156 63.473 63.200 0.195 0.000 1.114 187 S HN 0.406 nan 8.310 nan 0.000 0.453 188 W N 4.210 125.602 121.300 0.152 0.000 2.316 188 W HA 0.276 4.936 4.660 0.001 0.000 0.311 188 W C 1.061 177.662 176.519 0.137 0.000 1.217 188 W CA -0.725 56.732 57.345 0.186 0.000 1.199 188 W CB 1.268 30.873 29.460 0.242 0.000 1.202 188 W HN 0.775 nan 8.180 nan 0.000 0.528 189 T N -0.419 114.294 114.554 0.265 0.000 2.932 189 T HA 0.006 4.356 4.350 0.001 0.000 0.312 189 T C -0.167 174.641 174.700 0.180 0.000 1.071 189 T CA -0.453 61.738 62.100 0.153 0.000 1.128 189 T CB 0.765 69.654 68.868 0.035 0.000 0.984 189 T HN 0.217 nan 8.240 nan 0.000 0.549 190 D N 2.160 122.616 120.400 0.095 0.000 2.417 190 D HA 0.124 4.765 4.640 0.001 0.000 0.250 190 D C 0.476 176.709 176.300 -0.111 0.000 1.166 190 D CA 0.137 54.153 54.000 0.026 0.000 0.881 190 D CB 0.362 41.173 40.800 0.018 0.000 1.164 190 D HN 0.647 nan 8.370 nan 0.000 0.467 191 Q N 2.175 121.776 119.800 -0.331 0.000 3.237 191 Q HA -0.214 4.126 4.340 0.001 0.000 0.397 191 Q C 0.049 175.903 176.000 -0.244 0.000 1.085 191 Q CA 0.487 56.003 55.803 -0.479 0.000 1.207 191 Q CB 0.480 28.856 28.738 -0.603 0.000 1.109 191 Q HN 0.493 nan 8.270 nan 0.000 0.476 192 D N 1.255 121.527 120.400 -0.214 0.000 2.390 192 D HA -0.064 4.576 4.640 0.001 0.000 0.236 192 D C 0.673 176.898 176.300 -0.125 0.000 1.189 192 D CA 0.919 54.834 54.000 -0.142 0.000 0.887 192 D CB 0.888 41.609 40.800 -0.131 0.000 1.198 192 D HN 0.645 nan 8.370 nan 0.000 0.444 193 S N 2.296 117.943 115.700 -0.088 0.000 2.499 193 S HA 0.028 4.498 4.470 0.001 0.000 0.225 193 S C 1.640 176.207 174.600 -0.055 0.000 1.050 193 S CA 0.029 58.190 58.200 -0.066 0.000 0.928 193 S CB 0.337 63.510 63.200 -0.046 0.000 0.803 193 S HN 0.468 nan 8.310 nan 0.000 0.506 194 K N 1.444 121.810 120.400 -0.056 0.000 2.005 194 K HA -0.026 4.294 4.320 0.001 0.000 0.206 194 K C 1.830 178.395 176.600 -0.058 0.000 1.044 194 K CA 1.698 57.957 56.287 -0.047 0.000 0.942 194 K CB -0.187 32.288 32.500 -0.041 0.000 0.727 194 K HN 0.548 nan 8.250 nan 0.000 0.439 195 D N -1.260 119.097 120.400 -0.071 0.000 2.346 195 D HA -0.009 4.631 4.640 0.001 0.000 0.206 195 D C -0.291 175.938 176.300 -0.119 0.000 1.001 195 D CA 0.428 54.380 54.000 -0.080 0.000 0.871 195 D CB 0.389 41.149 40.800 -0.068 0.000 0.943 195 D HN 0.048 nan 8.370 nan 0.000 0.518 196 S N -0.614 115.003 115.700 -0.137 0.000 3.698 196 S HA -0.159 4.311 4.470 0.001 0.000 0.338 196 S C -0.101 174.339 174.600 -0.268 0.000 1.089 196 S CA 0.898 58.983 58.200 -0.192 0.000 0.991 196 S CB -2.696 60.395 63.200 -0.182 0.000 0.909 196 S HN 0.810 nan 8.310 nan 0.000 0.485 197 T N -1.716 112.713 114.554 -0.210 0.000 2.916 197 T HA 0.682 5.033 4.350 0.001 0.000 0.298 197 T C 0.000 174.610 174.700 -0.150 0.000 1.031 197 T CA -0.895 61.123 62.100 -0.137 0.000 0.993 197 T CB 1.043 69.887 68.868 -0.040 0.000 1.045 197 T HN 0.144 nan 8.240 nan 0.000 0.454 198 Y N 1.639 121.858 120.300 -0.135 0.000 2.341 198 Y HA 0.384 4.934 4.550 0.001 0.000 0.357 198 Y C 1.550 177.055 175.900 -0.658 0.000 1.261 198 Y CA 0.344 58.256 58.100 -0.313 0.000 1.547 198 Y CB 0.322 38.627 38.460 -0.258 0.000 1.363 198 Y HN 0.868 nan 8.280 nan 0.000 0.692 199 S N -0.324 115.125 115.700 -0.418 0.000 2.819 199 S HA 0.716 5.186 4.470 0.001 0.000 0.299 199 S C -1.146 173.355 174.600 -0.165 0.000 1.192 199 S CA -1.013 56.923 58.200 -0.441 0.000 0.847 199 S CB 2.396 65.501 63.200 -0.157 0.000 1.224 199 S HN 0.574 nan 8.310 nan 0.000 0.537 200 M N 1.466 121.089 119.600 0.039 0.000 2.895 200 M HA 0.432 4.912 4.480 0.001 0.000 0.271 200 M C -2.128 174.178 176.300 0.009 0.000 1.174 200 M CA -0.321 54.947 55.300 -0.053 0.000 0.816 200 M CB 2.200 34.698 32.600 -0.170 0.000 1.647 200 M HN 0.897 nan 8.290 nan 0.000 0.506 201 S N 0.950 116.595 115.700 -0.091 0.000 2.614 201 S HA 0.420 4.891 4.470 0.001 0.000 0.259 201 S C -1.274 173.277 174.600 -0.082 0.000 1.118 201 S CA -0.619 57.565 58.200 -0.027 0.000 1.065 201 S CB 1.536 64.825 63.200 0.149 0.000 1.121 201 S HN 0.677 nan 8.310 nan 0.000 0.458 202 S N 2.341 118.002 115.700 -0.065 0.000 2.525 202 S HA 0.731 5.201 4.470 0.001 0.000 0.278 202 S C -0.414 174.339 174.600 0.255 0.000 1.234 202 S CA -0.131 58.133 58.200 0.107 0.000 1.058 202 S CB 0.859 64.180 63.200 0.202 0.000 0.983 202 S HN 0.792 nan 8.310 nan 0.000 0.495 203 T N 5.351 120.009 114.554 0.172 0.000 2.864 203 T HA 0.355 4.705 4.350 0.001 0.000 0.299 203 T C -0.656 173.942 174.700 -0.170 0.000 1.011 203 T CA -0.386 61.730 62.100 0.026 0.000 0.975 203 T CB 0.709 69.555 68.868 -0.036 0.000 0.962 203 T HN 0.625 nan 8.240 nan 0.000 0.448 204 L N 3.702 124.613 121.223 -0.519 0.000 2.265 204 L HA 0.580 4.920 4.340 0.001 0.000 0.288 204 L C 0.147 176.757 176.870 -0.434 0.000 1.058 204 L CA -0.059 54.340 54.840 -0.735 0.000 0.809 204 L CB 0.940 42.120 42.059 -1.465 0.000 1.179 204 L HN 0.578 nan 8.230 nan 0.000 0.429 205 T N 5.764 120.146 114.554 -0.288 0.000 2.934 205 T HA 0.466 4.816 4.350 0.001 0.000 0.328 205 T C -0.264 174.349 174.700 -0.144 0.000 1.068 205 T CA -0.408 61.576 62.100 -0.194 0.000 1.018 205 T CB 0.168 68.956 68.868 -0.134 0.000 1.009 205 T HN 0.432 nan 8.240 nan 0.000 0.471 206 L N 2.998 124.141 121.223 -0.133 0.000 2.635 206 L HA 0.678 5.018 4.340 0.001 0.000 0.250 206 L C 1.308 178.155 176.870 -0.039 0.000 1.117 206 L CA -0.981 53.820 54.840 -0.064 0.000 0.834 206 L CB 1.244 43.296 42.059 -0.011 0.000 1.544 206 L HN 0.679 nan 8.230 nan 0.000 0.511 207 T N -3.208 111.347 114.554 0.001 0.000 2.874 207 T HA 0.148 4.498 4.350 0.001 0.000 0.281 207 T C 0.873 175.595 174.700 0.037 0.000 0.994 207 T CA -0.529 61.578 62.100 0.011 0.000 1.015 207 T CB 1.158 70.038 68.868 0.019 0.000 1.028 207 T HN 0.604 nan 8.240 nan 0.000 0.523 208 K N 0.502 120.921 120.400 0.031 0.000 2.089 208 K HA -0.227 4.094 4.320 0.001 0.000 0.210 208 K C 1.118 177.786 176.600 0.114 0.000 1.048 208 K CA 2.498 58.818 56.287 0.055 0.000 0.926 208 K CB -0.363 32.160 32.500 0.038 0.000 0.714 208 K HN 0.729 nan 8.250 nan 0.000 0.448 209 D N -0.221 120.233 120.400 0.089 0.000 2.216 209 D HA -0.040 4.600 4.640 0.001 0.000 0.208 209 D C 1.341 177.701 176.300 0.099 0.000 0.960 209 D CA 0.673 54.725 54.000 0.087 0.000 0.861 209 D CB 0.118 40.951 40.800 0.054 0.000 0.985 209 D HN 0.298 nan 8.370 nan 0.000 0.493 210 E N -0.358 119.901 120.200 0.099 0.000 2.401 210 E HA -0.191 4.159 4.350 0.001 0.000 0.199 210 E C 1.202 177.904 176.600 0.170 0.000 1.023 210 E CA 0.357 56.821 56.400 0.106 0.000 0.859 210 E CB -0.069 29.680 29.700 0.080 0.000 0.780 210 E HN 0.418 nan 8.360 nan 0.000 0.523 211 Y N 1.592 121.936 120.300 0.073 0.000 2.263 211 Y HA -0.089 4.461 4.550 0.001 0.000 0.292 211 Y C 1.162 177.184 175.900 0.203 0.000 1.130 211 Y CA 1.280 59.452 58.100 0.120 0.000 1.179 211 Y CB 0.204 38.699 38.460 0.058 0.000 0.998 211 Y HN -0.106 nan 8.280 nan 0.000 0.532 212 E N 0.223 120.376 120.200 -0.078 0.000 2.445 212 E HA 0.030 4.380 4.350 0.001 0.000 0.189 212 E C 1.878 178.431 176.600 -0.078 0.000 1.069 212 E CA -0.158 56.135 56.400 -0.178 0.000 0.871 212 E CB -0.036 29.608 29.700 -0.093 0.000 0.991 212 E HN 0.366 nan 8.360 nan 0.000 0.481 213 R N 0.442 120.950 120.500 0.013 0.000 2.091 213 R HA -0.110 4.230 4.340 0.001 0.000 0.238 213 R C 0.660 176.943 176.300 -0.028 0.000 1.136 213 R CA 1.323 57.452 56.100 0.049 0.000 0.959 213 R CB 0.164 30.576 30.300 0.187 0.000 0.856 213 R HN 0.329 nan 8.270 nan 0.000 0.437 214 H N -2.933 116.021 119.070 -0.193 0.000 3.117 214 H HA 0.154 4.710 4.556 0.001 0.000 0.288 214 H C 0.145 175.239 175.328 -0.389 0.000 1.604 214 H CA -0.742 55.131 56.048 -0.291 0.000 1.488 214 H CB 1.324 30.862 29.762 -0.374 0.000 1.813 214 H HN 0.007 nan 8.280 nan 0.000 0.817 215 N N -0.695 117.832 118.700 -0.288 0.000 2.909 215 N HA -0.031 4.709 4.740 0.001 0.000 0.243 215 N C -0.083 175.138 175.510 -0.483 0.000 1.018 215 N CA 0.105 52.959 53.050 -0.327 0.000 1.068 215 N CB 0.459 38.829 38.487 -0.196 0.000 1.651 215 N HN 0.260 nan 8.380 nan 0.000 0.509 216 S N -0.509 114.946 115.700 -0.409 0.000 2.548 216 S HA 0.345 4.815 4.470 0.001 0.000 0.277 216 S C -1.426 172.846 174.600 -0.547 0.000 1.315 216 S CA -0.227 57.745 58.200 -0.381 0.000 1.050 216 S CB -0.079 63.005 63.200 -0.194 0.000 0.918 216 S HN 0.250 nan 8.310 nan 0.000 0.497 217 Y N 1.302 121.432 120.300 -0.282 0.000 2.512 217 Y HA 0.642 5.192 4.550 0.001 0.000 0.348 217 Y C 0.579 176.487 175.900 0.015 0.000 0.990 217 Y CA -0.574 57.456 58.100 -0.117 0.000 1.033 217 Y CB 2.386 40.765 38.460 -0.135 0.000 1.259 217 Y HN 0.698 nan 8.280 nan 0.000 0.461 218 T N 0.610 115.354 114.554 0.316 0.000 2.739 218 T HA 0.692 5.043 4.350 0.001 0.000 0.303 218 T C -1.752 172.990 174.700 0.071 0.000 1.389 218 T CA -0.503 61.709 62.100 0.187 0.000 1.001 218 T CB 0.517 69.433 68.868 0.080 0.000 1.436 218 T HN 1.057 nan 8.240 nan 0.000 0.500 219 c N 0.909 119.400 118.600 -0.182 0.000 2.994 219 c HA 0.945 5.516 4.570 0.001 0.000 0.305 219 c C -0.971 172.959 174.090 -0.268 0.000 1.251 219 c CA -0.637 55.426 56.329 -0.443 0.000 1.478 219 c CB 1.143 42.958 42.510 -1.158 0.000 1.922 219 c HN 1.010 nan 8.230 nan 0.000 0.472 220 E N 0.964 121.021 120.200 -0.239 0.000 2.288 220 E HA 0.643 4.993 4.350 0.001 0.000 0.268 220 E C -0.170 176.334 176.600 -0.160 0.000 0.885 220 E CA -0.469 55.840 56.400 -0.152 0.000 0.767 220 E CB 2.501 32.150 29.700 -0.085 0.000 1.220 220 E HN 1.047 nan 8.360 nan 0.000 0.427 221 A N 0.564 123.306 122.820 -0.129 0.000 2.257 221 A HA 0.562 4.883 4.320 0.001 0.000 0.290 221 A C 0.605 178.144 177.584 -0.075 0.000 1.201 221 A CA 0.071 52.035 52.037 -0.122 0.000 0.863 221 A CB 0.406 19.332 19.000 -0.123 0.000 1.256 221 A HN 0.722 nan 8.150 nan 0.000 0.506 222 T N -3.103 111.416 114.554 -0.059 0.000 3.328 222 T HA 0.141 4.491 4.350 0.001 0.000 0.297 222 T C 0.305 174.986 174.700 -0.032 0.000 0.882 222 T CA 0.171 62.247 62.100 -0.039 0.000 0.906 222 T CB -0.940 67.903 68.868 -0.042 0.000 1.210 222 T HN 0.810 nan 8.240 nan 0.000 0.631 223 H N 2.915 121.898 119.070 -0.144 0.000 3.201 223 H HA -0.027 4.529 4.556 0.001 0.000 0.301 223 H C 0.415 175.690 175.328 -0.088 0.000 0.948 223 H CA 0.951 56.906 56.048 -0.155 0.000 1.369 223 H CB 0.590 30.209 29.762 -0.239 0.000 1.293 223 H HN 0.238 nan 8.280 nan 0.000 0.575 224 K N 4.551 124.602 120.400 -0.582 0.000 3.322 224 K HA -0.002 4.318 4.320 0.001 0.000 0.291 224 K C 0.835 177.290 176.600 -0.243 0.000 1.131 224 K CA 0.325 56.411 56.287 -0.334 0.000 1.185 224 K CB 0.003 32.325 32.500 -0.297 0.000 1.338 224 K HN 0.648 nan 8.250 nan 0.000 0.380 225 T N -2.540 111.980 114.554 -0.057 0.000 2.939 225 T HA -0.002 4.348 4.350 0.001 0.000 0.254 225 T C 0.751 175.466 174.700 0.025 0.000 1.041 225 T CA 0.002 62.136 62.100 0.057 0.000 1.142 225 T CB 0.268 69.244 68.868 0.179 0.000 0.874 225 T HN 0.107 nan 8.240 nan 0.000 0.452 226 S N 1.109 116.822 115.700 0.021 0.000 2.562 226 S HA 0.386 4.857 4.470 0.001 0.000 0.274 226 S C -0.005 174.590 174.600 -0.008 0.000 1.160 226 S CA -0.717 57.482 58.200 -0.001 0.000 0.933 226 S CB 1.436 64.641 63.200 0.009 0.000 1.100 226 S HN 0.410 nan 8.310 nan 0.000 0.468 227 T N 1.490 116.029 114.554 -0.024 0.000 3.953 227 T HA 0.188 4.539 4.350 0.001 0.000 0.236 227 T C 0.047 174.737 174.700 -0.016 0.000 0.861 227 T CA -0.386 61.698 62.100 -0.027 0.000 0.909 227 T CB -0.957 67.888 68.868 -0.037 0.000 1.240 227 T HN 0.355 nan 8.240 nan 0.000 0.683 228 S N 3.022 118.718 115.700 -0.007 0.000 2.543 228 S HA 0.351 4.822 4.470 0.001 0.000 0.299 228 S C -2.548 172.048 174.600 -0.006 0.000 1.125 228 S CA -1.193 57.004 58.200 -0.004 0.000 1.098 228 S CB 0.531 63.732 63.200 0.002 0.000 1.063 228 S HN 0.316 nan 8.310 nan 0.000 0.493 229 P HA 0.101 nan 4.420 nan 0.000 0.257 229 P C -0.260 177.025 177.300 -0.024 0.000 1.227 229 P CA -0.090 62.997 63.100 -0.023 0.000 0.981 229 P CB -0.362 31.323 31.700 -0.026 0.000 1.044 230 I N 2.915 123.471 120.570 -0.023 0.000 2.943 230 I HA -0.072 4.099 4.170 0.001 0.000 0.296 230 I C 0.899 176.993 176.117 -0.039 0.000 1.220 230 I CA 0.568 61.854 61.300 -0.023 0.000 1.409 230 I CB 0.058 38.048 38.000 -0.018 0.000 1.374 230 I HN 0.120 nan 8.210 nan 0.000 0.545 231 V N 8.235 128.133 119.914 -0.027 0.000 2.581 231 V HA 0.571 4.692 4.120 0.001 0.000 0.303 231 V C -0.357 175.726 176.094 -0.018 0.000 1.041 231 V CA -0.453 61.828 62.300 -0.031 0.000 0.907 231 V CB 1.757 33.569 31.823 -0.019 0.000 0.994 231 V HN 0.676 nan 8.190 nan 0.000 0.442 232 K N 3.903 124.291 120.400 -0.021 0.000 2.553 232 K HA 0.548 4.869 4.320 0.001 0.000 0.250 232 K C -1.383 175.244 176.600 0.045 0.000 0.953 232 K CA -0.199 56.093 56.287 0.007 0.000 0.800 232 K CB 2.057 34.557 32.500 -0.001 0.000 1.243 232 K HN 0.756 nan 8.250 nan 0.000 0.435 233 S N 2.845 118.598 115.700 0.087 0.000 2.632 233 S HA 0.874 5.344 4.470 0.001 0.000 0.289 233 S C -1.399 173.361 174.600 0.267 0.000 1.115 233 S CA -0.650 57.641 58.200 0.151 0.000 0.889 233 S CB 0.854 64.102 63.200 0.080 0.000 1.116 233 S HN 0.477 nan 8.310 nan 0.000 0.486 234 F N 1.058 121.067 119.950 0.098 0.000 2.745 234 F HA 0.801 5.328 4.527 0.001 0.000 0.316 234 F C -1.691 174.192 175.800 0.137 0.000 1.155 234 F CA -1.145 56.913 58.000 0.096 0.000 0.937 234 F CB 1.064 40.115 39.000 0.086 0.000 1.361 234 F HN 0.579 nan 8.300 nan 0.000 0.472 235 N N 0.625 119.230 118.700 -0.157 0.000 2.295 235 N HA 0.393 5.134 4.740 0.001 0.000 0.293 235 N C 0.025 175.472 175.510 -0.105 0.000 1.040 235 N CA -1.030 51.848 53.050 -0.288 0.000 0.840 235 N CB 2.279 40.688 38.487 -0.130 0.000 1.468 235 N HN 0.810 nan 8.380 nan 0.000 0.478 236 R N 2.261 122.659 120.500 -0.170 0.000 2.410 236 R HA -0.368 3.972 4.340 0.001 0.000 0.207 236 R C 0.965 177.328 176.300 0.105 0.000 1.020 236 R CA 2.706 58.830 56.100 0.040 0.000 0.796 236 R CB -0.918 29.298 30.300 -0.139 0.000 0.771 236 R HN 1.059 nan 8.270 nan 0.000 0.435 237 N N -0.313 118.397 118.700 0.017 0.000 1.272 237 N HA -0.393 4.348 4.740 0.001 0.000 0.105 237 N C 1.452 177.006 175.510 0.073 0.000 0.296 237 N CA 2.486 55.553 53.050 0.030 0.000 0.854 237 N CB -1.113 37.378 38.487 0.007 0.000 0.580 237 N HN 0.391 nan 8.380 nan 0.000 1.405 238 E N 1.474 121.731 120.200 0.095 0.000 2.051 238 E HA 0.063 4.413 4.350 0.001 0.000 0.192 238 E C 0.642 177.317 176.600 0.125 0.000 0.991 238 E CA 1.165 57.624 56.400 0.098 0.000 0.799 238 E CB -0.033 29.723 29.700 0.094 0.000 0.748 238 E HN 0.602 nan 8.360 nan 0.000 0.449 239 C N 0.000 119.416 119.300 0.194 0.000 2.653 239 C HA 0.000 4.460 4.460 0.001 0.000 0.325 239 C CA 0.000 59.148 59.018 0.216 0.000 1.963 239 C CB 0.000 27.851 27.740 0.186 0.000 2.134 239 C HN 0.000 nan 8.230 nan 0.000 0.568