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 2br2_1_W DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 2.870 118.569 115.700 -0.002 0.000 2.442 2 S HA 0.938 5.408 4.470 0.000 0.000 0.297 2 S C -0.864 173.734 174.600 -0.003 0.000 1.131 2 S CA 0.022 58.220 58.200 -0.002 0.000 1.092 2 S CB 0.841 64.039 63.200 -0.002 0.000 0.998 2 S HN 0.802 nan 8.310 nan 0.000 0.478 3 S N 2.971 118.669 115.700 -0.004 0.000 2.569 3 S HA 0.520 4.990 4.470 0.000 0.000 0.280 3 S C -0.589 174.007 174.600 -0.006 0.000 1.111 3 S CA -0.950 57.247 58.200 -0.005 0.000 0.887 3 S CB 0.925 64.122 63.200 -0.005 0.000 1.095 3 S HN 0.650 nan 8.310 nan 0.000 0.476 4 T N 4.158 118.708 114.554 -0.006 0.000 2.822 4 T HA 0.185 4.535 4.350 0.000 0.000 0.288 4 T C -2.157 172.537 174.700 -0.010 0.000 0.991 4 T CA -0.292 61.804 62.100 -0.007 0.000 1.176 4 T CB -0.825 68.039 68.868 -0.006 0.000 0.951 4 T HN 0.538 nan 8.240 nan 0.000 0.526 5 P HA 0.096 nan 4.420 nan 0.000 0.262 5 P C 0.690 177.978 177.300 -0.019 0.000 1.199 5 P CA -0.154 62.935 63.100 -0.019 0.000 0.763 5 P CB 0.675 32.361 31.700 -0.025 0.000 0.790 6 S N 2.193 117.882 115.700 -0.019 0.000 2.527 6 S HA -0.108 4.362 4.470 0.000 0.000 0.222 6 S C 1.219 175.806 174.600 -0.022 0.000 0.985 6 S CA 0.440 58.629 58.200 -0.017 0.000 0.921 6 S CB -0.641 62.551 63.200 -0.014 0.000 0.772 6 S HN 0.475 nan 8.310 nan 0.000 0.529 7 N N 1.528 120.211 118.700 -0.028 0.000 2.368 7 N HA 0.117 4.857 4.740 0.000 0.000 0.176 7 N C 0.881 176.366 175.510 -0.041 0.000 1.021 7 N CA 0.794 53.823 53.050 -0.034 0.000 0.888 7 N CB -1.309 37.154 38.487 -0.040 0.000 0.995 7 N HN 0.582 nan 8.380 nan 0.000 0.437 8 Q N 0.916 120.689 119.800 -0.046 0.000 2.283 8 Q HA 0.091 4.431 4.340 0.000 0.000 0.301 8 Q C -0.256 175.719 176.000 -0.042 0.000 1.063 8 Q CA -0.034 55.736 55.803 -0.055 0.000 0.952 8 Q CB -0.583 28.124 28.738 -0.052 0.000 1.166 8 Q HN 0.417 nan 8.270 nan 0.000 0.381 9 N N 0.812 119.484 118.700 -0.046 0.000 2.431 9 N HA 0.362 5.103 4.740 0.000 0.000 0.265 9 N C -0.194 175.300 175.510 -0.026 0.000 1.184 9 N CA 0.527 53.557 53.050 -0.034 0.000 0.943 9 N CB 0.339 38.806 38.487 -0.034 0.000 1.080 9 N HN 0.909 nan 8.380 nan 0.000 0.477 10 I N 3.388 123.945 120.570 -0.021 0.000 2.598 10 I HA 0.221 4.391 4.170 0.000 0.000 0.284 10 I C 0.639 176.746 176.117 -0.016 0.000 1.140 10 I CA -0.224 61.066 61.300 -0.016 0.000 1.420 10 I CB -0.301 37.691 38.000 -0.014 0.000 1.387 10 I HN 0.652 nan 8.210 nan 0.000 0.553 11 I N 7.900 128.462 120.570 -0.015 0.000 2.355 11 I HA 0.591 4.761 4.170 0.000 0.000 0.288 11 I C -2.024 174.083 176.117 -0.018 0.000 0.999 11 I CA -2.053 59.237 61.300 -0.017 0.000 1.163 11 I CB 1.627 39.617 38.000 -0.017 0.000 1.316 11 I HN 0.642 nan 8.210 nan 0.000 0.454 12 P HA 0.128 nan 4.420 nan 0.000 0.265 12 P C 0.880 178.168 177.300 -0.021 0.000 1.187 12 P CA -0.024 63.066 63.100 -0.018 0.000 0.766 12 P CB 0.581 32.270 31.700 -0.017 0.000 0.820 13 I N 1.610 122.169 120.570 -0.017 0.000 2.236 13 I HA -0.308 3.862 4.170 0.000 0.000 0.249 13 I C 1.725 177.827 176.117 -0.025 0.000 1.102 13 I CA 1.504 62.793 61.300 -0.018 0.000 1.365 13 I CB -0.693 37.300 38.000 -0.012 0.000 1.051 13 I HN 0.326 nan 8.210 nan 0.000 0.420 14 I N 0.489 121.045 120.570 -0.024 0.000 2.286 14 I HA -0.251 3.919 4.170 0.000 0.000 0.248 14 I C 2.496 178.590 176.117 -0.037 0.000 1.115 14 I CA 1.619 62.904 61.300 -0.027 0.000 1.392 14 I CB -0.634 37.353 38.000 -0.021 0.000 1.065 14 I HN 0.122 nan 8.210 nan 0.000 0.418 15 K N 0.846 121.222 120.400 -0.039 0.000 2.116 15 K HA -0.158 4.162 4.320 0.000 0.000 0.203 15 K C 2.241 178.796 176.600 -0.075 0.000 1.052 15 K CA 0.913 57.169 56.287 -0.051 0.000 0.952 15 K CB 0.004 32.479 32.500 -0.042 0.000 0.729 15 K HN 0.187 nan 8.250 nan 0.000 0.446 16 K N 1.234 121.593 120.400 -0.068 0.000 2.063 16 K HA -0.198 4.123 4.320 0.000 0.000 0.208 16 K C 1.613 178.145 176.600 -0.113 0.000 1.048 16 K CA 1.721 57.955 56.287 -0.088 0.000 0.928 16 K CB 0.065 32.534 32.500 -0.052 0.000 0.713 16 K HN 0.172 nan 8.250 nan 0.000 0.442 17 E N 0.007 120.160 120.200 -0.078 0.000 2.110 17 E HA -0.135 4.215 4.350 0.000 0.000 0.193 17 E C 2.009 178.549 176.600 -0.101 0.000 0.988 17 E CA 1.402 57.759 56.400 -0.071 0.000 0.804 17 E CB 0.072 29.748 29.700 -0.040 0.000 0.745 17 E HN 0.277 nan 8.360 nan 0.000 0.458 18 S N 0.974 116.612 115.700 -0.102 0.000 2.353 18 S HA -0.189 4.281 4.470 0.000 0.000 0.222 18 S C 2.060 176.551 174.600 -0.180 0.000 1.035 18 S CA 1.096 59.230 58.200 -0.110 0.000 1.025 18 S CB -0.264 62.882 63.200 -0.089 0.000 0.902 18 S HN 0.207 nan 8.310 nan 0.000 0.440 19 I N 1.158 121.572 120.570 -0.260 0.000 2.252 19 I HA -0.120 4.050 4.170 0.000 0.000 0.245 19 I C 2.202 177.875 176.117 -0.741 0.000 1.102 19 I CA 0.814 61.830 61.300 -0.473 0.000 1.385 19 I CB -0.470 37.232 38.000 -0.497 0.000 1.064 19 I HN 0.130 nan 8.210 nan 0.000 0.414 20 V N 0.080 119.679 119.914 -0.525 0.000 2.407 20 V HA -0.255 3.865 4.120 0.000 0.000 0.248 20 V C 2.512 178.475 176.094 -0.219 0.000 1.055 20 V CA 2.032 64.102 62.300 -0.384 0.000 1.049 20 V CB -0.554 31.212 31.823 -0.095 0.000 0.662 20 V HN 0.374 nan 8.190 nan 0.000 0.455 21 S N 0.030 115.638 115.700 -0.153 0.000 2.383 21 S HA -0.116 4.354 4.470 0.000 0.000 0.229 21 S C 1.865 176.417 174.600 -0.079 0.000 1.030 21 S CA 1.450 59.603 58.200 -0.078 0.000 1.002 21 S CB -0.302 62.863 63.200 -0.058 0.000 0.829 21 S HN 0.479 nan 8.310 nan 0.000 0.467 22 L N -0.098 121.057 121.223 -0.115 0.000 2.072 22 L HA -0.029 4.311 4.340 0.000 0.000 0.205 22 L C 2.156 179.051 176.870 0.042 0.000 1.079 22 L CA 0.908 55.727 54.840 -0.035 0.000 0.752 22 L CB -0.565 41.479 42.059 -0.024 0.000 0.906 22 L HN 0.230 nan 8.230 nan 0.000 0.436 23 F N 0.662 120.434 119.950 -0.296 0.000 2.154 23 F HA -0.261 4.266 4.527 0.000 0.000 0.301 23 F C 2.674 178.098 175.800 -0.627 0.000 1.087 23 F CA 1.341 59.015 58.000 -0.542 0.000 1.274 23 F CB -0.838 37.632 39.000 -0.884 0.000 1.009 23 F HN 0.252 nan 8.300 nan 0.000 0.485 24 E N 0.391 120.435 120.200 -0.259 0.000 2.204 24 E HA -0.165 4.185 4.350 0.000 0.000 0.194 24 E C 1.355 177.967 176.600 0.021 0.000 0.989 24 E CA 0.738 57.112 56.400 -0.042 0.000 0.824 24 E CB 0.117 29.870 29.700 0.088 0.000 0.756 24 E HN 0.219 nan 8.360 nan 0.000 0.477 25 K N -0.486 119.911 120.400 -0.006 0.000 2.417 25 K HA 0.090 4.410 4.320 0.000 0.000 0.196 25 K C 0.885 177.485 176.600 0.000 0.000 1.023 25 K CA 0.633 56.925 56.287 0.008 0.000 1.122 25 K CB 0.662 33.166 32.500 0.007 0.000 0.850 25 K HN 0.239 nan 8.250 nan 0.000 0.521 26 G N 2.112 110.899 108.800 -0.022 0.000 2.160 26 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 26 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 26 G C 0.004 174.882 174.900 -0.036 0.000 1.008 26 G CA 0.502 45.580 45.100 -0.037 0.000 0.724 26 G HN 0.419 nan 8.290 nan 0.000 0.514 27 I N -1.275 119.293 120.570 -0.004 0.000 3.042 27 I HA 0.796 4.966 4.170 0.000 0.000 0.310 27 I C 0.026 176.204 176.117 0.101 0.000 1.117 27 I CA -1.642 59.669 61.300 0.020 0.000 1.003 27 I CB 1.425 39.436 38.000 0.018 0.000 1.228 27 I HN 0.110 nan 8.210 nan 0.000 0.443 28 R N 2.853 123.409 120.500 0.094 0.000 2.923 28 R HA 0.415 4.755 4.340 0.000 0.000 0.252 28 R C 0.337 176.692 176.300 0.092 0.000 1.130 28 R CA -0.731 55.475 56.100 0.177 0.000 1.043 28 R CB 1.185 31.577 30.300 0.153 0.000 1.205 28 R HN 0.617 nan 8.270 nan 0.000 0.495 29 Q N 0.912 120.761 119.800 0.082 0.000 2.062 29 Q HA -0.234 4.106 4.340 0.000 0.000 0.209 29 Q C 0.973 176.991 176.000 0.029 0.000 0.996 29 Q CA 2.297 58.119 55.803 0.032 0.000 0.859 29 Q CB -0.132 28.617 28.738 0.019 0.000 0.920 29 Q HN 0.607 nan 8.270 nan 0.000 0.415 30 D N -1.633 118.788 120.400 0.035 0.000 2.349 30 D HA 0.036 4.676 4.640 0.000 0.000 0.224 30 D C 1.021 177.335 176.300 0.022 0.000 1.029 30 D CA 0.869 54.884 54.000 0.025 0.000 0.879 30 D CB 0.143 40.958 40.800 0.026 0.000 0.906 30 D HN 0.398 nan 8.370 nan 0.000 0.528 31 G N 0.763 109.577 108.800 0.024 0.000 2.195 31 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 31 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 31 G C 0.390 175.297 174.900 0.012 0.000 0.984 31 G CA 0.081 45.192 45.100 0.017 0.000 0.633 31 G HN 0.730 nan 8.290 nan 0.000 0.525 32 R N 0.469 120.975 120.500 0.011 0.000 2.577 32 R HA 0.712 5.052 4.340 0.000 0.000 0.269 32 R C 0.263 176.551 176.300 -0.020 0.000 1.084 32 R CA -0.520 55.579 56.100 -0.002 0.000 1.163 32 R CB 1.012 31.310 30.300 -0.003 0.000 1.100 32 R HN 0.170 nan 8.270 nan 0.000 0.547 33 K N 0.538 120.920 120.400 -0.030 0.000 2.120 33 K HA 0.102 4.422 4.320 0.000 0.000 0.245 33 K C 1.285 177.827 176.600 -0.097 0.000 1.024 33 K CA -0.355 55.901 56.287 -0.052 0.000 0.906 33 K CB 0.554 33.032 32.500 -0.036 0.000 1.051 33 K HN 0.498 nan 8.250 nan 0.000 0.491 34 L N 0.766 121.907 121.223 -0.137 0.000 2.265 34 L HA -0.150 4.190 4.340 0.000 0.000 0.215 34 L C 1.894 178.674 176.870 -0.150 0.000 1.117 34 L CA 1.374 56.086 54.840 -0.214 0.000 0.782 34 L CB -0.668 41.250 42.059 -0.235 0.000 0.914 34 L HN 0.821 nan 8.230 nan 0.000 0.441 35 T N -5.826 108.674 114.554 -0.091 0.000 3.069 35 T HA 0.132 4.482 4.350 0.000 0.000 0.252 35 T C 0.398 175.081 174.700 -0.028 0.000 1.053 35 T CA -0.525 61.541 62.100 -0.057 0.000 0.964 35 T CB -0.049 68.799 68.868 -0.033 0.000 1.005 35 T HN -0.047 nan 8.240 nan 0.000 0.532 36 D N 1.350 121.727 120.400 -0.039 0.000 2.302 36 D HA 0.324 4.964 4.640 0.000 0.000 0.248 36 D C -0.628 175.658 176.300 -0.023 0.000 1.094 36 D CA -0.348 53.656 54.000 0.006 0.000 0.897 36 D CB 0.596 41.398 40.800 0.003 0.000 1.200 36 D HN 0.257 nan 8.370 nan 0.000 0.429 37 Y N 1.046 121.343 120.300 -0.006 0.000 2.301 37 Y HA 0.175 4.725 4.550 0.000 0.000 0.328 37 Y C 1.518 177.420 175.900 0.005 0.000 1.242 37 Y CA -0.022 58.079 58.100 0.003 0.000 1.323 37 Y CB 0.812 39.275 38.460 0.006 0.000 1.266 37 Y HN 0.103 nan 8.280 nan 0.000 0.527 38 R N 2.497 123.081 120.500 0.140 0.000 2.726 38 R HA 0.184 4.524 4.340 0.000 0.000 0.272 38 R C -2.352 174.027 176.300 0.131 0.000 1.097 38 R CA -1.513 54.649 56.100 0.103 0.000 1.198 38 R CB -0.387 29.951 30.300 0.064 0.000 1.114 38 R HN 0.396 nan 8.270 nan 0.000 0.550 39 P HA -0.015 nan 4.420 nan 0.000 0.268 39 P C -1.212 176.127 177.300 0.066 0.000 1.204 39 P CA -0.008 63.134 63.100 0.070 0.000 0.768 39 P CB 0.464 32.193 31.700 0.049 0.000 0.842 40 L N 2.912 124.174 121.223 0.064 0.000 2.325 40 L HA 0.519 4.859 4.340 0.000 0.000 0.281 40 L C -0.576 176.289 176.870 -0.009 0.000 1.004 40 L CA 0.043 54.894 54.840 0.018 0.000 0.823 40 L CB 1.447 43.509 42.059 0.005 0.000 1.236 40 L HN 0.177 nan 8.230 nan 0.000 0.415 41 S N 5.745 121.392 115.700 -0.088 0.000 2.501 41 S HA 0.768 5.238 4.470 0.000 0.000 0.301 41 S C -0.600 173.820 174.600 -0.301 0.000 1.096 41 S CA -0.422 57.703 58.200 -0.126 0.000 1.063 41 S CB 1.233 64.406 63.200 -0.046 0.000 1.042 41 S HN 0.530 nan 8.310 nan 0.000 0.494 42 I N 2.176 122.494 120.570 -0.420 0.000 2.512 42 I HA 0.304 4.474 4.170 0.000 0.000 0.287 42 I C -0.692 175.375 176.117 -0.083 0.000 1.069 42 I CA -0.411 60.704 61.300 -0.308 0.000 1.056 42 I CB 2.349 40.078 38.000 -0.452 0.000 1.229 42 I HN 0.425 nan 8.210 nan 0.000 0.429 43 T N 6.903 121.433 114.554 -0.040 0.000 2.788 43 T HA 0.538 4.888 4.350 0.000 0.000 0.296 43 T C -0.012 174.732 174.700 0.073 0.000 1.009 43 T CA -0.436 61.689 62.100 0.043 0.000 0.949 43 T CB 0.704 69.615 68.868 0.071 0.000 0.946 43 T HN 0.256 nan 8.240 nan 0.000 0.453 44 L N 2.456 123.728 121.223 0.081 0.000 2.439 44 L HA 0.358 4.698 4.340 0.000 0.000 0.261 44 L C 0.968 177.897 176.870 0.098 0.000 1.153 44 L CA -0.393 54.496 54.840 0.081 0.000 0.808 44 L CB 0.243 42.342 42.059 0.066 0.000 1.126 44 L HN 0.686 nan 8.230 nan 0.000 0.460 45 D N -0.192 120.261 120.400 0.088 0.000 2.723 45 D HA -0.305 4.335 4.640 0.000 0.000 0.236 45 D C 0.461 176.808 176.300 0.079 0.000 1.138 45 D CA 0.814 54.855 54.000 0.068 0.000 0.676 45 D CB -0.877 39.947 40.800 0.040 0.000 1.069 45 D HN 0.571 nan 8.370 nan 0.000 0.430 46 Y N 0.103 120.407 120.300 0.005 0.000 2.286 46 Y HA 0.281 4.831 4.550 0.000 0.000 0.293 46 Y C 1.325 177.222 175.900 -0.005 0.000 1.124 46 Y CA 1.371 59.472 58.100 0.001 0.000 1.178 46 Y CB 0.165 38.624 38.460 -0.001 0.000 1.010 46 Y HN 0.241 nan 8.280 nan 0.000 0.536 47 A N 1.428 124.290 122.820 0.071 0.000 2.366 47 A HA 0.274 4.594 4.320 0.000 0.000 0.322 47 A C 0.945 178.509 177.584 -0.033 0.000 1.397 47 A CA -0.646 51.385 52.037 -0.011 0.000 0.984 47 A CB 0.192 19.224 19.000 0.054 0.000 1.149 47 A HN 0.254 nan 8.150 nan 0.000 0.540 48 K N 1.819 122.171 120.400 -0.079 0.000 2.147 48 K HA -0.094 4.226 4.320 0.000 0.000 0.205 48 K C 1.036 177.626 176.600 -0.017 0.000 1.049 48 K CA 1.457 57.714 56.287 -0.049 0.000 0.936 48 K CB 0.011 32.471 32.500 -0.067 0.000 0.722 48 K HN 0.678 nan 8.250 nan 0.000 0.446 49 K N 0.419 120.805 120.400 -0.023 0.000 2.444 49 K HA 0.145 4.465 4.320 0.000 0.000 0.193 49 K C 0.373 176.977 176.600 0.007 0.000 1.024 49 K CA -0.206 56.074 56.287 -0.012 0.000 1.077 49 K CB 0.475 32.957 32.500 -0.029 0.000 0.833 49 K HN 0.051 nan 8.250 nan 0.000 0.517 50 A N 0.947 123.776 122.820 0.016 0.000 2.332 50 A HA 0.075 4.395 4.320 0.000 0.000 0.258 50 A C 0.212 177.835 177.584 0.065 0.000 1.087 50 A CA -0.390 51.668 52.037 0.036 0.000 0.802 50 A CB 0.381 19.402 19.000 0.034 0.000 1.042 50 A HN 0.073 nan 8.150 nan 0.000 0.489 51 D N 0.327 120.775 120.400 0.080 0.000 2.183 51 D HA 0.193 4.833 4.640 0.000 0.000 0.203 51 D C 0.869 177.181 176.300 0.019 0.000 0.969 51 D CA 1.997 56.051 54.000 0.090 0.000 0.842 51 D CB 0.081 40.929 40.800 0.080 0.000 0.957 51 D HN 0.734 nan 8.370 nan 0.000 0.484 52 G N -1.017 107.795 108.800 0.021 0.000 2.742 52 G HA2 0.531 4.491 3.960 0.000 0.000 0.296 52 G HA3 0.531 4.491 3.960 0.000 0.000 0.296 52 G C -1.209 173.716 174.900 0.042 0.000 1.436 52 G CA -0.394 44.717 45.100 0.018 0.000 0.928 52 G HN 0.093 nan 8.290 nan 0.000 0.520 53 S N -0.901 114.832 115.700 0.055 0.000 2.570 53 S HA 0.926 5.396 4.470 0.000 0.000 0.270 53 S C -0.745 173.903 174.600 0.080 0.000 1.149 53 S CA -0.315 57.929 58.200 0.073 0.000 0.837 53 S CB 1.925 65.180 63.200 0.091 0.000 1.124 53 S HN 2.339 nan 8.310 nan 0.000 0.465 54 A N 0.881 123.745 122.820 0.072 0.000 2.437 54 A HA 0.720 5.040 4.320 0.000 0.000 0.293 54 A C -1.531 176.053 177.584 -0.000 0.000 1.038 54 A CA -0.583 51.480 52.037 0.044 0.000 0.708 54 A CB 1.386 20.401 19.000 0.026 0.000 1.251 54 A HN 1.257 nan 8.150 nan 0.000 0.409 55 L N 3.548 124.737 121.223 -0.056 0.000 2.262 55 L HA 0.650 4.990 4.340 0.000 0.000 0.288 55 L C -0.980 175.800 176.870 -0.149 0.000 1.035 55 L CA -0.169 54.561 54.840 -0.183 0.000 0.820 55 L CB 1.253 43.032 42.059 -0.467 0.000 1.204 55 L HN 0.424 nan 8.230 nan 0.000 0.424 56 V N 5.657 125.498 119.914 -0.122 0.000 2.370 56 V HA 0.418 4.538 4.120 0.000 0.000 0.283 56 V C -0.054 175.980 176.094 -0.101 0.000 1.023 56 V CA -0.706 61.525 62.300 -0.116 0.000 0.857 56 V CB 1.420 33.189 31.823 -0.089 0.000 0.985 56 V HN 0.639 nan 8.190 nan 0.000 0.443 57 K N 4.787 125.129 120.400 -0.097 0.000 2.293 57 K HA 0.555 4.875 4.320 0.000 0.000 0.267 57 K C -1.094 175.483 176.600 -0.038 0.000 1.010 57 K CA -0.654 55.596 56.287 -0.062 0.000 0.875 57 K CB 1.675 34.145 32.500 -0.051 0.000 1.106 57 K HN 0.421 nan 8.250 nan 0.000 0.450 58 L N 3.649 124.863 121.223 -0.015 0.000 2.324 58 L HA 0.387 4.727 4.340 0.000 0.000 0.274 58 L C 0.538 177.425 176.870 0.029 0.000 1.012 58 L CA 0.684 55.540 54.840 0.027 0.000 0.859 58 L CB 0.531 42.623 42.059 0.055 0.000 1.224 58 L HN 0.895 nan 8.230 nan 0.000 0.429 59 G N 3.489 112.309 108.800 0.034 0.000 2.596 59 G HA2 -0.429 3.531 3.960 0.000 0.000 0.304 59 G HA3 -0.429 3.531 3.960 0.000 0.000 0.304 59 G C 0.679 175.588 174.900 0.015 0.000 1.189 59 G CA 0.737 45.853 45.100 0.027 0.000 0.986 59 G HN 1.120 nan 8.290 nan 0.000 0.548 60 T N -1.946 112.618 114.554 0.016 0.000 3.069 60 T HA 0.461 4.811 4.350 0.000 0.000 0.252 60 T C 0.879 175.583 174.700 0.007 0.000 1.053 60 T CA 1.278 63.387 62.100 0.015 0.000 0.964 60 T CB 0.213 69.098 68.868 0.027 0.000 1.005 60 T HN 0.710 nan 8.240 nan 0.000 0.532 61 T N 3.645 118.194 114.554 -0.008 0.000 2.794 61 T HA 0.513 4.863 4.350 0.000 0.000 0.296 61 T C -0.265 174.407 174.700 -0.045 0.000 0.949 61 T CA -0.055 62.020 62.100 -0.042 0.000 1.101 61 T CB 0.443 69.266 68.868 -0.075 0.000 0.905 61 T HN 0.325 nan 8.240 nan 0.000 0.516 62 M N 3.559 123.130 119.600 -0.048 0.000 2.321 62 M HA 0.551 5.031 4.480 0.000 0.000 0.315 62 M C -1.147 175.123 176.300 -0.051 0.000 1.052 62 M CA -0.932 54.335 55.300 -0.054 0.000 0.936 62 M CB 2.224 34.793 32.600 -0.051 0.000 1.639 62 M HN 0.242 nan 8.290 nan 0.000 0.433 63 V N 3.935 123.816 119.914 -0.055 0.000 2.638 63 V HA 0.509 4.629 4.120 0.000 0.000 0.306 63 V C -1.229 174.850 176.094 -0.026 0.000 1.052 63 V CA -0.791 61.494 62.300 -0.025 0.000 0.885 63 V CB 2.380 34.187 31.823 -0.027 0.000 0.999 63 V HN 0.700 nan 8.190 nan 0.000 0.424 64 L N 4.660 125.897 121.223 0.023 0.000 2.298 64 L HA 0.937 5.277 4.340 0.000 0.000 0.284 64 L C 0.063 176.984 176.870 0.085 0.000 1.013 64 L CA -0.153 54.700 54.840 0.022 0.000 0.824 64 L CB 1.111 43.178 42.059 0.015 0.000 1.221 64 L HN 0.801 nan 8.230 nan 0.000 0.418 65 A N 3.400 126.261 122.820 0.069 0.000 2.337 65 A HA 0.942 5.262 4.320 0.000 0.000 0.329 65 A C -0.163 177.469 177.584 0.080 0.000 1.146 65 A CA 0.023 52.114 52.037 0.091 0.000 0.800 65 A CB 1.301 20.346 19.000 0.076 0.000 1.220 65 A HN 0.956 nan 8.150 nan 0.000 0.472 66 G N 0.403 109.254 108.800 0.086 0.000 2.682 66 G HA2 0.606 4.567 3.960 0.000 0.000 0.300 66 G HA3 0.606 4.567 3.960 0.000 0.000 0.300 66 G C -0.466 174.486 174.900 0.087 0.000 1.391 66 G CA 0.098 45.239 45.100 0.069 0.000 0.990 66 G HN 1.151 nan 8.290 nan 0.000 0.501 67 T N -1.303 113.297 114.554 0.077 0.000 2.943 67 T HA 0.808 5.158 4.350 0.000 0.000 0.284 67 T C -0.512 174.253 174.700 0.107 0.000 1.015 67 T CA -0.851 61.306 62.100 0.095 0.000 1.042 67 T CB 2.385 71.283 68.868 0.050 0.000 1.055 67 T HN 0.443 nan 8.240 nan 0.000 0.500 68 K N 1.038 121.540 120.400 0.170 0.000 2.588 68 K HA 0.598 4.918 4.320 0.000 0.000 0.250 68 K C -1.887 174.891 176.600 0.296 0.000 0.972 68 K CA -0.488 55.911 56.287 0.187 0.000 0.821 68 K CB 1.355 33.936 32.500 0.136 0.000 1.249 68 K HN 0.521 nan 8.250 nan 0.000 0.442 69 L N 2.684 124.046 121.223 0.232 0.000 2.309 69 L HA 0.544 4.884 4.340 0.000 0.000 0.282 69 L C -0.421 176.730 176.870 0.469 0.000 1.036 69 L CA 0.048 55.057 54.840 0.282 0.000 0.806 69 L CB 1.612 43.643 42.059 -0.046 0.000 1.220 69 L HN 0.621 nan 8.230 nan 0.000 0.429 70 E N 2.783 123.323 120.200 0.567 0.000 2.367 70 E HA 0.520 4.870 4.350 0.000 0.000 0.273 70 E C -1.232 175.554 176.600 0.310 0.000 0.903 70 E CA -0.759 55.910 56.400 0.448 0.000 0.764 70 E CB 2.645 32.597 29.700 0.420 0.000 1.252 70 E HN 0.364 nan 8.360 nan 0.000 0.446 71 I N 2.201 122.811 120.570 0.067 0.000 2.315 71 I HA 0.267 4.437 4.170 0.000 0.000 0.291 71 I C -0.432 175.642 176.117 -0.071 0.000 1.006 71 I CA -0.112 61.087 61.300 -0.168 0.000 1.265 71 I CB 0.693 38.498 38.000 -0.324 0.000 1.387 71 I HN 0.272 nan 8.210 nan 0.000 0.475 72 D N 4.664 125.006 120.400 -0.097 0.000 2.547 72 D HA 0.334 4.974 4.640 0.000 0.000 0.231 72 D C -0.083 176.148 176.300 -0.115 0.000 1.099 72 D CA -0.507 53.451 54.000 -0.071 0.000 0.901 72 D CB 1.870 42.635 40.800 -0.058 0.000 1.478 72 D HN 0.417 nan 8.370 nan 0.000 0.471 73 K N 1.337 121.685 120.400 -0.086 0.000 2.382 73 K HA 0.388 4.708 4.320 0.000 0.000 0.275 73 K C -2.325 174.188 176.600 -0.145 0.000 1.009 73 K CA -0.799 55.434 56.287 -0.089 0.000 0.970 73 K CB -0.748 31.727 32.500 -0.043 0.000 0.934 73 K HN 0.236 nan 8.250 nan 0.000 0.479 74 P HA 0.247 nan 4.420 nan 0.000 0.289 74 P C -0.754 176.447 177.300 -0.165 0.000 1.299 74 P CA -0.591 62.360 63.100 -0.249 0.000 0.766 74 P CB 0.096 31.704 31.700 -0.153 0.000 1.226 75 Y N -1.806 118.481 120.300 -0.021 0.000 2.319 75 Y HA 0.290 4.840 4.550 0.000 0.000 0.328 75 Y C 2.315 178.207 175.900 -0.014 0.000 1.133 75 Y CA 0.008 58.098 58.100 -0.017 0.000 1.265 75 Y CB -1.112 37.337 38.460 -0.019 0.000 1.218 75 Y HN 0.513 nan 8.280 nan 0.000 0.508 76 E N 1.473 121.770 120.200 0.161 0.000 2.171 76 E HA -0.246 4.104 4.350 0.000 0.000 0.197 76 E C 1.708 178.350 176.600 0.070 0.000 0.997 76 E CA 1.833 58.281 56.400 0.080 0.000 0.810 76 E CB -1.318 28.415 29.700 0.054 0.000 0.738 76 E HN 0.880 nan 8.360 nan 0.000 0.467 77 D N 0.072 120.526 120.400 0.091 0.000 2.178 77 D HA 0.005 4.645 4.640 0.000 0.000 0.202 77 D C 1.699 178.040 176.300 0.069 0.000 0.974 77 D CA 1.734 55.772 54.000 0.063 0.000 0.841 77 D CB -0.320 40.505 40.800 0.042 0.000 0.953 77 D HN 0.771 nan 8.370 nan 0.000 0.478 78 T N -3.220 111.394 114.554 0.100 0.000 3.198 78 T HA 0.463 4.813 4.350 0.000 0.000 0.352 78 T C -2.587 172.130 174.700 0.029 0.000 1.197 78 T CA -0.835 61.304 62.100 0.065 0.000 1.427 78 T CB 1.815 70.733 68.868 0.084 0.000 0.983 78 T HN 0.024 nan 8.240 nan 0.000 0.560 79 P HA 0.113 nan 4.420 nan 0.000 0.237 79 P C 0.202 177.489 177.300 -0.021 0.000 1.178 79 P CA 0.293 63.387 63.100 -0.010 0.000 0.766 79 P CB 0.185 31.882 31.700 -0.004 0.000 0.876 80 N N -0.143 118.550 118.700 -0.013 0.000 2.275 80 N HA 0.148 4.888 4.740 0.000 0.000 0.236 80 N C 0.119 175.620 175.510 -0.015 0.000 1.154 80 N CA 0.100 53.142 53.050 -0.014 0.000 0.866 80 N CB 0.865 39.349 38.487 -0.006 0.000 1.093 80 N HN 0.354 nan 8.380 nan 0.000 0.515 81 Q N -0.809 118.975 119.800 -0.026 0.000 2.421 81 Q HA 0.575 4.915 4.340 0.000 0.000 0.280 81 Q C -0.009 175.954 176.000 -0.061 0.000 1.085 81 Q CA -0.914 54.872 55.803 -0.029 0.000 0.807 81 Q CB 2.396 31.127 28.738 -0.012 0.000 1.405 81 Q HN 0.139 nan 8.270 nan 0.000 0.419 82 G N 0.907 109.681 108.800 -0.043 0.000 2.532 82 G HA2 0.407 4.367 3.960 0.000 0.000 0.291 82 G HA3 0.407 4.367 3.960 0.000 0.000 0.291 82 G C -0.489 174.356 174.900 -0.093 0.000 1.349 82 G CA -0.375 44.692 45.100 -0.054 0.000 1.038 82 G HN 0.514 nan 8.290 nan 0.000 0.518 83 N N -0.911 117.721 118.700 -0.113 0.000 2.272 83 N HA 0.471 5.211 4.740 0.000 0.000 0.305 83 N C -1.595 173.831 175.510 -0.140 0.000 1.103 83 N CA -0.499 52.463 53.050 -0.148 0.000 0.791 83 N CB 2.577 40.912 38.487 -0.253 0.000 1.356 83 N HN 0.327 nan 8.380 nan 0.000 0.486 84 L N 1.780 122.932 121.223 -0.118 0.000 2.356 84 L HA 0.639 4.979 4.340 0.000 0.000 0.277 84 L C -1.315 175.468 176.870 -0.146 0.000 0.996 84 L CA -0.407 54.361 54.840 -0.120 0.000 0.822 84 L CB 0.950 42.972 42.059 -0.061 0.000 1.256 84 L HN 0.496 nan 8.230 nan 0.000 0.413 85 I N 5.955 126.403 120.570 -0.203 0.000 2.439 85 I HA 0.421 4.591 4.170 0.000 0.000 0.285 85 I C -0.874 175.245 176.117 0.003 0.000 1.021 85 I CA -0.788 60.414 61.300 -0.164 0.000 1.091 85 I CB 1.931 39.668 38.000 -0.438 0.000 1.242 85 I HN 0.245 nan 8.210 nan 0.000 0.439 86 V N 5.253 125.189 119.914 0.038 0.000 2.427 86 V HA 0.445 4.565 4.120 0.000 0.000 0.286 86 V C -0.346 175.809 176.094 0.102 0.000 1.034 86 V CA -0.578 61.768 62.300 0.076 0.000 0.893 86 V CB 1.725 33.577 31.823 0.048 0.000 0.982 86 V HN 0.733 nan 8.190 nan 0.000 0.452 87 N N 2.952 121.730 118.700 0.130 0.000 2.310 87 N HA 0.660 5.400 4.740 0.000 0.000 0.292 87 N C -1.514 174.042 175.510 0.076 0.000 1.049 87 N CA -0.329 52.791 53.050 0.115 0.000 0.849 87 N CB 2.195 40.783 38.487 0.168 0.000 1.532 87 N HN 0.386 nan 8.380 nan 0.000 0.479 88 V N 2.369 122.293 119.914 0.016 0.000 2.604 88 V HA 0.504 4.624 4.120 0.000 0.000 0.305 88 V C -0.634 175.380 176.094 -0.134 0.000 1.043 88 V CA -0.671 61.605 62.300 -0.039 0.000 0.888 88 V CB 1.738 33.550 31.823 -0.017 0.000 0.995 88 V HN 0.636 nan 8.190 nan 0.000 0.429 89 E N 4.718 124.740 120.200 -0.296 0.000 2.234 89 E HA 0.529 4.879 4.350 0.000 0.000 0.266 89 E C -1.462 174.989 176.600 -0.248 0.000 0.877 89 E CA -0.692 55.484 56.400 -0.373 0.000 0.758 89 E CB 2.824 32.064 29.700 -0.767 0.000 1.170 89 E HN 0.482 nan 8.360 nan 0.000 0.415 90 L N 4.221 125.380 121.223 -0.108 0.000 2.264 90 L HA 0.318 4.658 4.340 0.000 0.000 0.289 90 L C 1.026 177.895 176.870 -0.001 0.000 1.044 90 L CA -0.226 54.612 54.840 -0.002 0.000 0.807 90 L CB 0.690 42.803 42.059 0.089 0.000 1.192 90 L HN 0.507 nan 8.230 nan 0.000 0.425 91 L N 1.784 123.024 121.223 0.029 0.000 2.316 91 L HA 0.205 4.545 4.340 0.000 0.000 0.207 91 L C -0.769 176.133 176.870 0.053 0.000 1.070 91 L CA -0.272 54.592 54.840 0.039 0.000 0.820 91 L CB -1.254 40.847 42.059 0.071 0.000 0.992 91 L HN 0.551 nan 8.230 nan 0.000 0.466 105 E N -1.667 118.537 120.200 0.007 0.000 1.416 105 E HA -0.096 4.254 4.350 0.000 0.000 0.227 105 E C 0.204 176.811 176.600 0.012 0.000 1.060 105 E CA 0.516 56.920 56.400 0.008 0.000 1.299 105 E CB -1.176 28.527 29.700 0.005 0.000 4.485 105 E HN 0.176 nan 8.360 nan 0.000 0.757 106 N N 1.361 120.073 118.700 0.020 0.000 2.216 106 N HA -0.027 4.713 4.740 0.000 0.000 0.183 106 N C 1.720 177.248 175.510 0.030 0.000 1.017 106 N CA 1.347 54.417 53.050 0.034 0.000 0.861 106 N CB -0.083 38.440 38.487 0.059 0.000 0.986 106 N HN 0.302 nan 8.380 nan 0.000 0.428 107 A N 1.716 124.549 122.820 0.022 0.000 1.902 107 A HA -0.062 4.258 4.320 0.000 0.000 0.217 107 A C 2.319 179.906 177.584 0.006 0.000 1.181 107 A CA 0.876 52.916 52.037 0.006 0.000 0.623 107 A CB -0.628 18.365 19.000 -0.012 0.000 0.818 107 A HN 0.143 nan 8.150 nan 0.000 0.443 108 I N -0.698 119.877 120.570 0.008 0.000 2.179 108 I HA -0.255 3.915 4.170 0.000 0.000 0.242 108 I C 2.596 178.719 176.117 0.009 0.000 1.088 108 I CA 1.732 63.038 61.300 0.011 0.000 1.357 108 I CB -0.307 37.700 38.000 0.010 0.000 1.051 108 I HN 0.534 nan 8.210 nan 0.000 0.409 109 E N 1.322 121.527 120.200 0.008 0.000 2.049 109 E HA -0.259 4.092 4.350 0.000 0.000 0.198 109 E C 2.371 178.974 176.600 0.005 0.000 1.007 109 E CA 1.568 57.971 56.400 0.005 0.000 0.809 109 E CB -0.112 29.591 29.700 0.006 0.000 0.749 109 E HN 0.427 nan 8.360 nan 0.000 0.450 110 L N 0.462 121.690 121.223 0.008 0.000 2.012 110 L HA -0.238 4.102 4.340 0.000 0.000 0.210 110 L C 2.759 179.634 176.870 0.008 0.000 1.073 110 L CA 1.355 56.198 54.840 0.006 0.000 0.748 110 L CB -0.586 41.475 42.059 0.003 0.000 0.891 110 L HN 0.235 nan 8.230 nan 0.000 0.431 111 A N 0.220 123.047 122.820 0.012 0.000 1.865 111 A HA -0.242 4.078 4.320 0.000 0.000 0.217 111 A C 2.380 179.974 177.584 0.017 0.000 1.191 111 A CA 1.914 53.964 52.037 0.020 0.000 0.623 111 A CB -0.565 18.451 19.000 0.026 0.000 0.826 111 A HN 0.367 nan 8.150 nan 0.000 0.444 112 R N -0.839 119.668 120.500 0.011 0.000 2.092 112 R HA -0.049 4.291 4.340 0.000 0.000 0.231 112 R C 2.026 178.326 176.300 0.001 0.000 1.119 112 R CA 1.330 57.433 56.100 0.006 0.000 0.970 112 R CB -0.600 29.701 30.300 0.002 0.000 0.864 112 R HN 0.400 nan 8.270 nan 0.000 0.440 113 V N 0.671 120.584 119.914 -0.002 0.000 2.358 113 V HA -0.203 3.917 4.120 0.000 0.000 0.246 113 V C 2.374 178.469 176.094 0.000 0.000 1.047 113 V CA 1.522 63.817 62.300 -0.008 0.000 1.035 113 V CB -0.280 31.534 31.823 -0.015 0.000 0.658 113 V HN 0.106 nan 8.190 nan 0.000 0.452 114 V N 0.358 120.278 119.914 0.009 0.000 2.261 114 V HA -0.299 3.821 4.120 0.000 0.000 0.246 114 V C 2.444 178.551 176.094 0.021 0.000 1.047 114 V CA 2.407 64.719 62.300 0.020 0.000 1.015 114 V CB -0.699 31.139 31.823 0.025 0.000 0.642 114 V HN 0.685 nan 8.190 nan 0.000 0.446 115 D N 0.038 120.449 120.400 0.018 0.000 2.103 115 D HA -0.260 4.380 4.640 0.000 0.000 0.190 115 D C 2.371 178.679 176.300 0.012 0.000 0.997 115 D CA 1.891 55.900 54.000 0.015 0.000 0.833 115 D CB -0.091 40.715 40.800 0.011 0.000 0.961 115 D HN 0.307 nan 8.370 nan 0.000 0.447 116 R N -0.076 120.428 120.500 0.007 0.000 2.103 116 R HA -0.148 4.192 4.340 0.000 0.000 0.242 116 R C 2.615 178.921 176.300 0.011 0.000 1.142 116 R CA 1.875 57.977 56.100 0.005 0.000 0.960 116 R CB -0.251 30.046 30.300 -0.005 0.000 0.858 116 R HN 0.280 nan 8.270 nan 0.000 0.439 117 S N -0.129 115.579 115.700 0.014 0.000 2.461 117 S HA -0.009 4.461 4.470 0.000 0.000 0.228 117 S C 1.939 176.569 174.600 0.050 0.000 1.005 117 S CA 0.502 58.716 58.200 0.024 0.000 0.942 117 S CB -0.111 63.100 63.200 0.018 0.000 0.776 117 S HN 0.231 nan 8.310 nan 0.000 0.514 118 L N 0.422 121.672 121.223 0.044 0.000 2.131 118 L HA 0.192 4.532 4.340 0.000 0.000 0.206 118 L C 3.094 179.987 176.870 0.038 0.000 1.087 118 L CA 1.027 55.896 54.840 0.049 0.000 0.767 118 L CB -0.349 41.730 42.059 0.033 0.000 0.917 118 L HN 0.286 nan 8.230 nan 0.000 0.441 119 R N 0.188 120.703 120.500 0.026 0.000 2.055 119 R HA -0.117 4.223 4.340 0.000 0.000 0.226 119 R C 1.798 178.115 176.300 0.028 0.000 1.135 119 R CA 1.490 57.601 56.100 0.017 0.000 0.959 119 R CB 0.033 30.339 30.300 0.011 0.000 0.854 119 R HN 0.234 nan 8.270 nan 0.000 0.431 120 D N -0.031 120.388 120.400 0.032 0.000 2.178 120 D HA -0.107 4.533 4.640 0.000 0.000 0.202 120 D C 1.820 178.156 176.300 0.061 0.000 0.974 120 D CA 1.541 55.562 54.000 0.035 0.000 0.841 120 D CB -0.050 40.763 40.800 0.022 0.000 0.953 120 D HN 0.303 nan 8.370 nan 0.000 0.478 121 S N 0.325 116.079 115.700 0.089 0.000 2.489 121 S HA -0.079 4.391 4.470 0.000 0.000 0.228 121 S C 0.867 175.598 174.600 0.219 0.000 0.995 121 S CA 0.127 58.426 58.200 0.165 0.000 0.934 121 S CB -0.204 63.123 63.200 0.211 0.000 0.771 121 S HN 0.165 nan 8.310 nan 0.000 0.522 122 K N 0.228 120.690 120.400 0.104 0.000 3.071 122 K HA -0.221 4.099 4.320 0.000 0.000 0.265 122 K C 1.095 177.640 176.600 -0.092 0.000 1.060 122 K CA 0.518 56.818 56.287 0.022 0.000 0.767 122 K CB -2.371 30.145 32.500 0.026 0.000 1.241 122 K HN 0.570 nan 8.250 nan 0.000 0.486 123 A N 0.491 123.297 122.820 -0.022 0.000 1.902 123 A HA -0.069 4.251 4.320 0.000 0.000 0.217 123 A C 1.038 178.494 177.584 -0.213 0.000 1.181 123 A CA 1.123 53.069 52.037 -0.151 0.000 0.623 123 A CB 0.054 19.120 19.000 0.110 0.000 0.818 123 A HN 0.335 nan 8.150 nan 0.000 0.443 124 L N 0.457 121.604 121.223 -0.126 0.000 2.272 124 L HA 0.453 4.793 4.340 0.000 0.000 0.289 124 L C -0.957 175.845 176.870 -0.113 0.000 1.032 124 L CA -0.717 54.039 54.840 -0.140 0.000 0.810 124 L CB 1.293 43.288 42.059 -0.107 0.000 1.205 124 L HN 0.146 nan 8.230 nan 0.000 0.422 125 D N 4.672 124.998 120.400 -0.123 0.000 2.422 125 D HA 0.131 4.771 4.640 0.000 0.000 0.227 125 D C 1.073 177.338 176.300 -0.058 0.000 1.190 125 D CA 0.049 53.997 54.000 -0.087 0.000 0.905 125 D CB 0.619 41.364 40.800 -0.092 0.000 1.034 125 D HN 0.667 nan 8.370 nan 0.000 0.507 126 L N 2.524 123.723 121.223 -0.041 0.000 2.201 126 L HA -0.133 4.207 4.340 0.000 0.000 0.212 126 L C 2.426 179.287 176.870 -0.015 0.000 1.105 126 L CA 1.344 56.168 54.840 -0.027 0.000 0.775 126 L CB -0.538 41.507 42.059 -0.023 0.000 0.913 126 L HN 0.463 nan 8.230 nan 0.000 0.440 127 T N -3.448 111.097 114.554 -0.016 0.000 3.035 127 T HA -0.134 4.216 4.350 0.000 0.000 0.268 127 T C 1.538 176.236 174.700 -0.003 0.000 1.109 127 T CA 0.694 62.789 62.100 -0.009 0.000 1.119 127 T CB -0.135 68.728 68.868 -0.009 0.000 0.900 127 T HN 0.270 nan 8.240 nan 0.000 0.503 128 K N 0.385 120.782 120.400 -0.005 0.000 2.410 128 K HA 0.372 4.692 4.320 0.000 0.000 0.200 128 K C 0.881 177.508 176.600 0.044 0.000 1.023 128 K CA -0.082 56.209 56.287 0.006 0.000 1.149 128 K CB 0.134 32.623 32.500 -0.018 0.000 0.859 128 K HN 0.373 nan 8.250 nan 0.000 0.514 129 L N 1.101 122.363 121.223 0.064 0.000 2.700 129 L HA 0.145 4.485 4.340 0.000 0.000 0.234 129 L C -0.082 176.884 176.870 0.160 0.000 1.156 129 L CA -0.229 54.715 54.840 0.174 0.000 0.946 129 L CB 0.708 42.850 42.059 0.138 0.000 1.216 129 L HN -0.130 nan 8.230 nan 0.000 0.493 130 V N 0.628 120.579 119.914 0.061 0.000 2.530 130 V HA 0.129 4.249 4.120 0.000 0.000 0.282 130 V C 1.079 177.160 176.094 -0.022 0.000 1.048 130 V CA 0.176 62.472 62.300 -0.008 0.000 0.997 130 V CB 1.982 33.794 31.823 -0.018 0.000 0.987 130 V HN 0.174 nan 8.190 nan 0.000 0.477 131 I N 2.375 122.881 120.570 -0.108 0.000 3.098 131 I HA 0.211 4.381 4.170 0.000 0.000 0.241 131 I C 0.875 176.940 176.117 -0.087 0.000 1.081 131 I CA 0.341 61.567 61.300 -0.124 0.000 1.487 131 I CB 0.288 38.122 38.000 -0.277 0.000 1.366 131 I HN 0.611 nan 8.210 nan 0.000 0.463 132 E N 2.469 122.608 120.200 -0.102 0.000 2.114 132 E HA 0.306 4.657 4.350 0.000 0.000 0.266 132 E C -2.503 174.059 176.600 -0.063 0.000 0.896 132 E CA -2.518 53.840 56.400 -0.071 0.000 0.750 132 E CB 1.261 30.917 29.700 -0.074 0.000 1.121 132 E HN -0.077 nan 8.360 nan 0.000 0.413 133 P HA 0.095 nan 4.420 nan 0.000 0.261 133 P C 0.516 177.794 177.300 -0.037 0.000 1.203 133 P CA 1.051 64.129 63.100 -0.037 0.000 0.767 133 P CB 0.766 32.452 31.700 -0.025 0.000 0.785 134 G N 1.831 110.606 108.800 -0.042 0.000 2.199 134 G HA2 -0.357 3.603 3.960 0.000 0.000 0.254 134 G HA3 -0.357 3.603 3.960 0.000 0.000 0.254 134 G C 1.015 175.890 174.900 -0.041 0.000 0.982 134 G CA 0.715 45.794 45.100 -0.035 0.000 0.632 134 G HN 0.783 nan 8.290 nan 0.000 0.529 135 K N -0.786 119.581 120.400 -0.054 0.000 2.325 135 K HA 0.760 5.080 4.320 0.000 0.000 0.203 135 K C 1.156 177.705 176.600 -0.086 0.000 1.128 135 K CA 2.041 58.292 56.287 -0.060 0.000 0.931 135 K CB 0.201 32.669 32.500 -0.054 0.000 1.125 135 K HN 2.054 nan 8.250 nan 0.000 0.487 136 S N -0.335 115.297 115.700 -0.112 0.000 2.566 136 S HA 0.628 5.098 4.470 0.000 0.000 0.273 136 S C -0.565 173.913 174.600 -0.204 0.000 1.157 136 S CA -0.078 58.025 58.200 -0.162 0.000 0.938 136 S CB 0.822 63.911 63.200 -0.184 0.000 1.087 136 S HN 1.175 nan 8.310 nan 0.000 0.474 137 V N -0.909 118.870 119.914 -0.225 0.000 3.130 137 V HA 0.809 4.929 4.120 0.000 0.000 0.310 137 V C -1.326 174.630 176.094 -0.229 0.000 1.158 137 V CA -1.521 60.649 62.300 -0.216 0.000 1.029 137 V CB 0.906 32.648 31.823 -0.134 0.000 1.057 137 V HN 0.984 nan 8.190 nan 0.000 0.436 138 W N 0.466 121.727 121.300 -0.065 0.000 2.287 138 W HA 0.615 5.275 4.660 0.000 0.000 0.313 138 W C 0.324 176.784 176.519 -0.099 0.000 1.267 138 W CA -0.016 57.298 57.345 -0.052 0.000 1.201 138 W CB 1.423 30.860 29.460 -0.038 0.000 1.196 138 W HN 0.621 nan 8.180 nan 0.000 0.536 139 T N 3.223 117.893 114.554 0.194 0.000 2.767 139 T HA 0.323 4.674 4.350 0.000 0.000 0.284 139 T C -0.456 174.235 174.700 -0.016 0.000 0.973 139 T CA -0.623 61.450 62.100 -0.045 0.000 0.996 139 T CB 0.835 69.584 68.868 -0.198 0.000 0.927 139 T HN 0.057 nan 8.240 nan 0.000 0.456 140 V N 4.452 124.299 119.914 -0.111 0.000 2.318 140 V HA 0.261 4.381 4.120 0.000 0.000 0.271 140 V C -0.630 175.408 176.094 -0.092 0.000 1.030 140 V CA -1.013 61.260 62.300 -0.044 0.000 0.844 140 V CB 0.114 31.906 31.823 -0.050 0.000 1.015 140 V HN 0.845 nan 8.190 nan 0.000 0.460 141 W N 5.698 127.028 121.300 0.051 0.000 2.358 141 W HA 0.528 5.188 4.660 0.000 0.000 0.307 141 W C -0.190 176.357 176.519 0.047 0.000 1.203 141 W CA -0.466 56.912 57.345 0.055 0.000 1.279 141 W CB 0.942 30.440 29.460 0.063 0.000 1.264 141 W HN 0.370 nan 8.180 nan 0.000 0.474 142 L N 5.657 127.021 121.223 0.236 0.000 2.276 142 L HA 0.424 4.764 4.340 0.000 0.000 0.286 142 L C -0.692 176.300 176.870 0.204 0.000 1.024 142 L CA -0.255 54.689 54.840 0.172 0.000 0.826 142 L CB 0.403 42.522 42.059 0.100 0.000 1.211 142 L HN 0.288 nan 8.230 nan 0.000 0.422 143 D N 5.067 125.591 120.400 0.207 0.000 2.344 143 D HA 0.357 4.997 4.640 0.000 0.000 0.239 143 D C -0.917 175.546 176.300 0.272 0.000 1.064 143 D CA -0.144 54.009 54.000 0.254 0.000 0.829 143 D CB 2.501 43.466 40.800 0.275 0.000 1.129 143 D HN 0.247 nan 8.370 nan 0.000 0.506 144 V N 3.508 123.580 119.914 0.264 0.000 2.378 144 V HA 0.220 4.340 4.120 0.000 0.000 0.288 144 V C -0.921 175.315 176.094 0.236 0.000 1.016 144 V CA -0.718 61.710 62.300 0.214 0.000 0.840 144 V CB 0.803 32.687 31.823 0.101 0.000 0.994 144 V HN 0.390 nan 8.190 nan 0.000 0.431 145 Y N 3.318 123.632 120.300 0.023 0.000 2.356 145 Y HA 0.471 5.021 4.550 0.000 0.000 0.334 145 Y C 0.209 176.110 175.900 0.002 0.000 0.958 145 Y CA -0.884 57.228 58.100 0.021 0.000 1.196 145 Y CB 1.955 40.432 38.460 0.028 0.000 1.137 145 Y HN 0.404 nan 8.280 nan 0.000 0.485 146 V N 6.537 126.470 119.914 0.033 0.000 2.405 146 V HA 0.044 4.164 4.120 0.000 0.000 0.264 146 V C 0.911 177.035 176.094 0.050 0.000 1.048 146 V CA 0.289 62.592 62.300 0.006 0.000 0.966 146 V CB 0.401 32.190 31.823 -0.057 0.000 1.015 146 V HN 0.829 nan 8.190 nan 0.000 0.477 147 L N 2.420 123.674 121.223 0.051 0.000 2.408 147 L HA 0.375 4.715 4.340 0.000 0.000 0.215 147 L C 0.373 177.277 176.870 0.057 0.000 1.081 147 L CA 0.598 55.478 54.840 0.067 0.000 0.840 147 L CB 0.282 42.371 42.059 0.050 0.000 1.002 147 L HN 0.557 nan 8.230 nan 0.000 0.468 148 D N -1.068 119.355 120.400 0.038 0.000 2.736 148 D HA 0.168 4.808 4.640 0.000 0.000 0.243 148 D C -1.538 174.798 176.300 0.060 0.000 1.304 148 D CA -0.442 53.592 54.000 0.056 0.000 0.934 148 D CB 1.242 42.059 40.800 0.029 0.000 1.382 148 D HN -0.092 nan 8.370 nan 0.000 0.571 149 Y N 2.287 122.592 120.300 0.008 0.000 2.595 149 Y HA 0.465 5.015 4.550 0.000 0.000 0.347 149 Y C 1.175 177.080 175.900 0.008 0.000 1.025 149 Y CA -0.112 57.993 58.100 0.007 0.000 1.295 149 Y CB 1.042 39.505 38.460 0.005 0.000 1.147 149 Y HN 0.552 nan 8.280 nan 0.000 0.515 150 G N 2.814 111.673 108.800 0.098 0.000 3.774 150 G HA2 0.444 4.404 3.960 0.000 0.000 0.287 150 G HA3 0.444 4.404 3.960 0.000 0.000 0.287 150 G C 0.210 175.163 174.900 0.088 0.000 1.030 150 G CA 0.043 45.205 45.100 0.104 0.000 0.824 150 G HN 1.056 nan 8.290 nan 0.000 0.518 151 G N 0.500 109.368 108.800 0.112 0.000 2.719 151 G HA2 0.176 4.136 3.960 0.000 0.000 0.686 151 G HA3 0.176 4.136 3.960 0.000 0.000 0.686 151 G C 0.035 174.923 174.900 -0.021 0.000 1.201 151 G CA 0.042 45.195 45.100 0.087 0.000 0.768 151 G HN 1.324 nan 8.290 nan 0.000 0.629 152 N N -0.791 117.905 118.700 -0.007 0.000 2.725 152 N HA -0.184 4.556 4.740 0.000 0.000 0.251 152 N C 1.487 176.955 175.510 -0.070 0.000 1.031 152 N CA 1.716 54.752 53.050 -0.024 0.000 0.720 152 N CB -0.977 37.500 38.487 -0.016 0.000 0.930 152 N HN 1.422 nan 8.380 nan 0.000 0.543 153 V N -0.060 119.750 119.914 -0.173 0.000 2.392 153 V HA -0.252 3.868 4.120 0.000 0.000 0.249 153 V C 2.334 178.365 176.094 -0.105 0.000 1.059 153 V CA 1.912 64.066 62.300 -0.243 0.000 1.051 153 V CB -0.476 31.056 31.823 -0.485 0.000 0.658 153 V HN 0.573 nan 8.190 nan 0.000 0.455 154 L N 0.591 121.783 121.223 -0.052 0.000 1.989 154 L HA -0.208 4.132 4.340 0.000 0.000 0.211 154 L C 2.088 178.969 176.870 0.018 0.000 1.071 154 L CA 2.281 57.114 54.840 -0.011 0.000 0.749 154 L CB -1.005 41.057 42.059 0.005 0.000 0.890 154 L HN 0.329 nan 8.230 nan 0.000 0.431 155 D N -0.136 120.294 120.400 0.050 0.000 2.144 155 D HA -0.150 4.490 4.640 0.000 0.000 0.199 155 D C 2.197 178.536 176.300 0.065 0.000 0.984 155 D CA 1.523 55.583 54.000 0.101 0.000 0.834 155 D CB -0.321 40.608 40.800 0.215 0.000 0.955 155 D HN 0.521 nan 8.370 nan 0.000 0.465 156 A N 0.138 122.979 122.820 0.034 0.000 1.930 156 A HA -0.160 4.160 4.320 0.000 0.000 0.217 156 A C 2.460 180.039 177.584 -0.008 0.000 1.175 156 A CA 1.110 53.149 52.037 0.002 0.000 0.627 156 A CB -0.870 18.112 19.000 -0.030 0.000 0.815 156 A HN 0.347 nan 8.150 nan 0.000 0.443 157 C N -1.049 118.245 119.300 -0.010 0.000 2.429 157 C HA -0.074 4.386 4.460 0.000 0.000 0.277 157 C C 3.041 178.043 174.990 0.020 0.000 1.262 157 C CA 1.566 60.585 59.018 0.001 0.000 1.733 157 C CB -1.437 26.300 27.740 -0.004 0.000 2.010 157 C HN 0.646 nan 8.230 nan 0.000 0.483 158 T N 1.567 116.137 114.554 0.027 0.000 2.746 158 T HA -0.105 4.245 4.350 0.000 0.000 0.267 158 T C 1.712 176.434 174.700 0.038 0.000 1.039 158 T CA 1.222 63.345 62.100 0.039 0.000 1.142 158 T CB -0.297 68.600 68.868 0.048 0.000 0.866 158 T HN 0.455 nan 8.240 nan 0.000 0.444 159 L N 0.785 122.020 121.223 0.020 0.000 2.017 159 L HA -0.098 4.242 4.340 0.000 0.000 0.208 159 L C 3.086 179.958 176.870 0.004 0.000 1.073 159 L CA 1.333 56.173 54.840 -0.000 0.000 0.745 159 L CB -0.732 41.306 42.059 -0.033 0.000 0.894 159 L HN 0.237 nan 8.230 nan 0.000 0.432 160 A N -0.571 122.250 122.820 0.002 0.000 1.883 160 A HA -0.225 4.095 4.320 0.000 0.000 0.217 160 A C 2.508 180.116 177.584 0.040 0.000 1.186 160 A CA 2.255 54.299 52.037 0.011 0.000 0.624 160 A CB -0.749 18.257 19.000 0.009 0.000 0.822 160 A HN 0.390 nan 8.150 nan 0.000 0.444 161 S N -0.492 115.237 115.700 0.048 0.000 2.353 161 S HA -0.157 4.313 4.470 0.000 0.000 0.222 161 S C 1.934 176.581 174.600 0.078 0.000 1.035 161 S CA 1.566 59.802 58.200 0.061 0.000 1.025 161 S CB -0.636 62.598 63.200 0.056 0.000 0.902 161 S HN 0.345 nan 8.310 nan 0.000 0.440 162 V N 2.078 122.049 119.914 0.095 0.000 2.287 162 V HA -0.232 3.888 4.120 0.000 0.000 0.248 162 V C 2.645 178.870 176.094 0.217 0.000 1.053 162 V CA 1.774 64.172 62.300 0.163 0.000 1.027 162 V CB -1.271 30.648 31.823 0.161 0.000 0.646 162 V HN 0.550 nan 8.190 nan 0.000 0.447 163 A N -0.040 122.856 122.820 0.126 0.000 1.877 163 A HA -0.149 4.171 4.320 0.000 0.000 0.216 163 A C 2.435 180.093 177.584 0.122 0.000 1.186 163 A CA 2.239 54.343 52.037 0.111 0.000 0.620 163 A CB -0.854 18.168 19.000 0.037 0.000 0.822 163 A HN 0.587 nan 8.150 nan 0.000 0.443 164 A N -0.335 122.538 122.820 0.088 0.000 1.902 164 A HA -0.047 4.273 4.320 0.000 0.000 0.217 164 A C 2.188 179.804 177.584 0.054 0.000 1.181 164 A CA 1.515 53.594 52.037 0.070 0.000 0.623 164 A CB -0.627 18.411 19.000 0.063 0.000 0.818 164 A HN 0.478 nan 8.150 nan 0.000 0.443 165 L N -2.329 118.924 121.223 0.049 0.000 2.012 165 L HA -0.231 4.109 4.340 0.000 0.000 0.210 165 L C 2.572 179.396 176.870 -0.076 0.000 1.073 165 L CA 1.687 56.508 54.840 -0.031 0.000 0.748 165 L CB -0.687 41.335 42.059 -0.062 0.000 0.891 165 L HN 0.465 nan 8.230 nan 0.000 0.431 166 Y N -0.437 119.850 120.300 -0.021 0.000 2.274 166 Y HA -0.233 4.317 4.550 0.000 0.000 0.290 166 Y C 2.501 178.382 175.900 -0.031 0.000 1.145 166 Y CA 1.559 59.644 58.100 -0.025 0.000 1.203 166 Y CB -0.295 38.161 38.460 -0.007 0.000 0.984 166 Y HN 0.288 nan 8.280 nan 0.000 0.533 167 N N -0.255 118.514 118.700 0.115 0.000 2.467 167 N HA -0.065 4.676 4.740 0.000 0.000 0.184 167 N C -0.282 175.223 175.510 -0.009 0.000 1.106 167 N CA 0.255 53.339 53.050 0.056 0.000 0.892 167 N CB 0.126 38.650 38.487 0.060 0.000 0.969 167 N HN 0.114 nan 8.380 nan 0.000 0.454 168 T N 1.734 116.259 114.554 -0.048 0.000 2.834 168 T HA 0.102 4.452 4.350 0.000 0.000 0.298 168 T C -0.034 174.559 174.700 -0.178 0.000 0.966 168 T CA 0.237 62.273 62.100 -0.107 0.000 1.141 168 T CB 1.021 69.811 68.868 -0.131 0.000 0.905 168 T HN 0.016 nan 8.240 nan 0.000 0.535 169 K N 2.501 122.759 120.400 -0.237 0.000 2.201 169 K HA 0.488 4.808 4.320 0.000 0.000 0.278 169 K C -0.570 175.664 176.600 -0.609 0.000 1.027 169 K CA -0.447 55.601 56.287 -0.399 0.000 0.909 169 K CB 1.145 33.373 32.500 -0.453 0.000 1.062 169 K HN 0.319 nan 8.250 nan 0.000 0.465 170 V N 4.467 124.044 119.914 -0.561 0.000 2.481 170 V HA 0.324 4.444 4.120 0.000 0.000 0.286 170 V C -0.465 175.311 176.094 -0.531 0.000 1.042 170 V CA -0.779 61.169 62.300 -0.587 0.000 0.928 170 V CB 0.417 31.957 31.823 -0.471 0.000 0.986 170 V HN 0.571 nan 8.190 nan 0.000 0.462 171 Y N 1.536 121.773 120.300 -0.105 0.000 2.458 171 Y HA 0.607 5.157 4.550 0.000 0.000 0.322 171 Y C 0.868 176.853 175.900 0.141 0.000 1.259 171 Y CA -0.647 57.477 58.100 0.039 0.000 1.302 171 Y CB 0.687 39.189 38.460 0.070 0.000 1.314 171 Y HN 0.614 nan 8.280 nan 0.000 0.509 172 K N 0.381 120.963 120.400 0.303 0.000 2.382 172 K HA 0.503 4.823 4.320 0.000 0.000 0.275 172 K C -0.901 175.831 176.600 0.220 0.000 1.009 172 K CA -0.433 55.980 56.287 0.210 0.000 0.970 172 K CB -0.163 32.422 32.500 0.142 0.000 0.934 172 K HN 0.504 nan 8.250 nan 0.000 0.479 173 V N 1.898 121.914 119.914 0.170 0.000 2.328 173 V HA 0.543 4.663 4.120 0.000 0.000 0.278 173 V C 0.572 176.695 176.094 0.049 0.000 1.021 173 V CA -0.645 61.716 62.300 0.102 0.000 0.838 173 V CB 0.654 32.511 31.823 0.057 0.000 0.999 173 V HN 0.986 nan 8.190 nan 0.000 0.447 174 E N 3.088 123.308 120.200 0.033 0.000 2.152 174 E HA 0.644 4.994 4.350 0.000 0.000 0.285 174 E C 0.056 176.653 176.600 -0.005 0.000 1.043 174 E CA 0.213 56.622 56.400 0.016 0.000 0.839 174 E CB 1.160 30.870 29.700 0.017 0.000 1.069 174 E HN 1.024 nan 8.360 nan 0.000 0.399 181 S N 0.331 116.011 115.700 -0.034 0.000 2.536 181 S HA 0.820 5.290 4.470 0.000 0.000 0.287 181 S C -0.662 173.944 174.600 0.010 0.000 1.101 181 S CA -0.298 57.894 58.200 -0.013 0.000 0.950 181 S CB 1.718 64.915 63.200 -0.005 0.000 1.056 181 S HN 1.521 nan 8.310 nan 0.000 0.481 182 V N 3.389 123.324 119.914 0.035 0.000 2.407 182 V HA 0.417 4.537 4.120 0.000 0.000 0.278 182 V C 0.336 176.463 176.094 0.054 0.000 1.037 182 V CA -0.984 61.375 62.300 0.099 0.000 0.900 182 V CB 1.197 33.119 31.823 0.166 0.000 0.983 182 V HN 0.918 nan 8.190 nan 0.000 0.459 183 N N 4.195 122.942 118.700 0.079 0.000 2.558 183 N HA 0.214 4.954 4.740 0.000 0.000 0.233 183 N C 0.663 176.167 175.510 -0.010 0.000 1.038 183 N CA -0.472 52.598 53.050 0.033 0.000 0.934 183 N CB 0.599 39.119 38.487 0.055 0.000 1.175 183 N HN 0.599 nan 8.380 nan 0.000 0.512 184 K N 1.629 121.922 120.400 -0.178 0.000 2.525 184 K HA -0.021 4.299 4.320 0.000 0.000 0.192 184 K C 0.156 176.559 176.600 -0.328 0.000 1.029 184 K CA 0.415 56.366 56.287 -0.560 0.000 1.029 184 K CB 0.064 32.209 32.500 -0.593 0.000 0.814 184 K HN 0.606 nan 8.250 nan 0.000 0.503 185 N N -0.592 118.078 118.700 -0.051 0.000 2.235 185 N HA 0.008 4.748 4.740 0.000 0.000 0.231 185 N C -0.506 175.071 175.510 0.111 0.000 1.177 185 N CA -0.038 53.039 53.050 0.046 0.000 0.874 185 N CB 0.360 38.852 38.487 0.009 0.000 1.097 185 N HN 0.023 nan 8.380 nan 0.000 0.518 186 E N 0.456 120.757 120.200 0.169 0.000 2.207 186 E HA 0.494 4.844 4.350 0.000 0.000 0.250 186 E C -0.924 175.808 176.600 0.220 0.000 0.890 186 E CA -0.861 55.633 56.400 0.157 0.000 0.749 186 E CB 0.823 30.588 29.700 0.107 0.000 1.193 186 E HN 0.166 nan 8.360 nan 0.000 0.423 187 V N 3.385 123.380 119.914 0.135 0.000 2.470 187 V HA 0.056 4.176 4.120 0.000 0.000 0.276 187 V C 1.309 177.381 176.094 -0.036 0.000 1.040 187 V CA 0.098 62.379 62.300 -0.032 0.000 1.008 187 V CB 1.145 32.910 31.823 -0.097 0.000 0.990 187 V HN 0.750 nan 8.190 nan 0.000 0.477 188 V N 4.273 124.149 119.914 -0.064 0.000 2.949 188 V HA 0.462 4.582 4.120 0.000 0.000 0.245 188 V C 1.097 177.156 176.094 -0.058 0.000 1.086 188 V CA 1.619 63.904 62.300 -0.026 0.000 1.097 188 V CB 0.493 32.333 31.823 0.027 0.000 0.762 188 V HN 1.029 nan 8.190 nan 0.000 0.470 189 G N -0.886 107.842 108.800 -0.119 0.000 2.435 189 G HA2 0.362 4.322 3.960 0.000 0.000 0.296 189 G HA3 0.362 4.322 3.960 0.000 0.000 0.296 189 G C -1.541 173.258 174.900 -0.169 0.000 1.240 189 G CA -0.628 44.403 45.100 -0.115 0.000 0.872 189 G HN 0.022 nan 8.290 nan 0.000 0.480 190 K N -0.788 119.521 120.400 -0.150 0.000 2.346 190 K HA 0.641 4.962 4.320 0.000 0.000 0.238 190 K C -1.035 175.442 176.600 -0.205 0.000 1.039 190 K CA -0.952 55.230 56.287 -0.175 0.000 0.861 190 K CB 2.057 34.483 32.500 -0.124 0.000 1.278 190 K HN 0.193 nan 8.250 nan 0.000 0.460 191 L N 2.927 124.008 121.223 -0.236 0.000 2.461 191 L HA 0.124 4.464 4.340 0.000 0.000 0.272 191 L C -1.922 174.812 176.870 -0.227 0.000 1.197 191 L CA -1.599 53.091 54.840 -0.249 0.000 0.836 191 L CB -0.236 41.662 42.059 -0.269 0.000 1.105 191 L HN 0.411 nan 8.230 nan 0.000 0.477 192 P HA 0.115 nan 4.420 nan 0.000 0.249 192 P C -0.826 176.350 177.300 -0.207 0.000 1.737 192 P CA 0.039 63.044 63.100 -0.158 0.000 1.128 192 P CB -0.200 31.435 31.700 -0.108 0.000 1.942 193 L N 3.034 124.094 121.223 -0.271 0.000 2.282 193 L HA 0.312 4.652 4.340 0.000 0.000 0.288 193 L C 1.602 178.314 176.870 -0.263 0.000 1.033 193 L CA -0.562 54.070 54.840 -0.346 0.000 0.807 193 L CB 0.970 42.621 42.059 -0.680 0.000 1.209 193 L HN 0.038 nan 8.230 nan 0.000 0.423 194 N N 1.955 120.432 118.700 -0.373 0.000 2.290 194 N HA -0.003 4.737 4.740 0.000 0.000 0.179 194 N C -0.821 174.472 175.510 -0.361 0.000 1.016 194 N CA 0.947 53.693 53.050 -0.507 0.000 0.871 194 N CB 0.284 38.206 38.487 -0.942 0.000 0.987 194 N HN 0.548 nan 8.380 nan 0.000 0.431 195 Y N -2.964 117.418 120.300 0.137 0.000 2.687 195 Y HA 0.463 5.013 4.550 0.000 0.000 0.338 195 Y C -2.961 173.097 175.900 0.264 0.000 1.189 195 Y CA -2.474 55.743 58.100 0.195 0.000 1.097 195 Y CB -0.038 38.484 38.460 0.104 0.000 1.342 195 Y HN -0.209 nan 8.280 nan 0.000 0.461 196 P HA 0.425 nan 4.420 nan 0.000 0.275 196 P C -0.927 176.541 177.300 0.280 0.000 1.266 196 P CA -0.243 63.054 63.100 0.329 0.000 0.793 196 P CB 2.053 33.795 31.700 0.070 0.000 1.074 197 V N -0.072 119.961 119.914 0.199 0.000 2.971 197 V HA 0.401 4.521 4.120 0.000 0.000 0.309 197 V C -0.138 176.020 176.094 0.107 0.000 1.130 197 V CA -0.727 61.664 62.300 0.151 0.000 0.964 197 V CB 2.475 34.398 31.823 0.166 0.000 1.029 197 V HN 0.506 nan 8.190 nan 0.000 0.427 198 V N 1.034 121.014 119.914 0.109 0.000 2.823 198 V HA 0.820 4.940 4.120 0.000 0.000 0.312 198 V C -0.371 175.808 176.094 0.143 0.000 1.072 198 V CA -0.446 61.913 62.300 0.099 0.000 0.937 198 V CB 2.017 33.876 31.823 0.060 0.000 1.013 198 V HN 0.782 nan 8.190 nan 0.000 0.430 199 T N 4.798 119.428 114.554 0.127 0.000 2.779 199 T HA 0.753 5.104 4.350 0.000 0.000 0.280 199 T C -0.629 174.204 174.700 0.222 0.000 0.987 199 T CA 0.022 62.212 62.100 0.149 0.000 0.966 199 T CB 1.122 70.044 68.868 0.090 0.000 0.933 199 T HN 0.583 nan 8.240 nan 0.000 0.442 200 I N 2.597 123.349 120.570 0.304 0.000 2.389 200 I HA 0.323 4.493 4.170 0.000 0.000 0.288 200 I C 0.143 176.444 176.117 0.307 0.000 0.999 200 I CA -0.092 61.431 61.300 0.371 0.000 1.129 200 I CB 1.886 40.134 38.000 0.414 0.000 1.288 200 I HN 0.499 nan 8.210 nan 0.000 0.444 201 S N 5.108 120.935 115.700 0.211 0.000 2.442 201 S HA 0.607 5.077 4.470 0.000 0.000 0.297 201 S C -0.356 174.301 174.600 0.096 0.000 1.131 201 S CA -0.612 57.665 58.200 0.128 0.000 1.092 201 S CB 1.229 64.467 63.200 0.064 0.000 0.998 201 S HN 0.281 nan 8.310 nan 0.000 0.478 202 V N 3.001 122.999 119.914 0.139 0.000 2.384 202 V HA 0.695 4.815 4.120 0.000 0.000 0.287 202 V C 0.216 176.357 176.094 0.078 0.000 1.020 202 V CA -0.761 61.601 62.300 0.104 0.000 0.850 202 V CB 1.230 33.152 31.823 0.164 0.000 0.987 202 V HN 0.951 nan 8.190 nan 0.000 0.436 203 A N 4.224 127.071 122.820 0.045 0.000 2.306 203 A HA 0.787 5.107 4.320 0.000 0.000 0.314 203 A C -0.244 177.382 177.584 0.070 0.000 1.164 203 A CA -0.685 51.386 52.037 0.056 0.000 0.822 203 A CB 1.048 20.082 19.000 0.058 0.000 1.130 203 A HN 0.747 nan 8.150 nan 0.000 0.496 204 K N 1.999 122.446 120.400 0.080 0.000 2.264 204 K HA 0.510 4.830 4.320 0.000 0.000 0.277 204 K C -1.432 175.244 176.600 0.126 0.000 1.067 204 K CA 0.001 56.342 56.287 0.091 0.000 0.900 204 K CB 0.663 33.203 32.500 0.067 0.000 1.124 204 K HN 0.334 nan 8.250 nan 0.000 0.469 205 V N 5.279 125.313 119.914 0.200 0.000 2.409 205 V HA 0.248 4.368 4.120 0.000 0.000 0.291 205 V C 0.412 176.688 176.094 0.303 0.000 1.020 205 V CA -0.557 61.903 62.300 0.268 0.000 0.848 205 V CB 0.859 32.947 31.823 0.441 0.000 0.990 205 V HN 1.106 nan 8.190 nan 0.000 0.430 206 D N 3.520 124.034 120.400 0.189 0.000 3.771 206 D HA -0.299 4.342 4.640 0.000 0.000 0.145 206 D C 1.344 177.673 176.300 0.048 0.000 0.892 206 D CA 2.355 56.441 54.000 0.143 0.000 1.080 206 D CB -0.179 40.773 40.800 0.254 0.000 0.498 206 D HN 0.808 nan 8.370 nan 0.000 0.499 207 K N -0.119 120.216 120.400 -0.109 0.000 2.437 207 K HA 0.214 4.534 4.320 0.000 0.000 0.205 207 K C -0.405 175.912 176.600 -0.472 0.000 1.026 207 K CA -0.177 55.921 56.287 -0.316 0.000 1.153 207 K CB 0.163 32.424 32.500 -0.399 0.000 0.863 207 K HN 0.365 nan 8.250 nan 0.000 0.502 208 Y N 0.831 121.177 120.300 0.077 0.000 2.487 208 Y HA 0.461 5.011 4.550 0.000 0.000 0.337 208 Y C -0.219 175.674 175.900 -0.013 0.000 1.076 208 Y CA -1.292 56.824 58.100 0.027 0.000 1.115 208 Y CB 1.627 40.111 38.460 0.041 0.000 1.235 208 Y HN -0.147 nan 8.280 nan 0.000 0.468 209 L N 2.844 124.121 121.223 0.090 0.000 2.322 209 L HA 0.729 5.069 4.340 0.000 0.000 0.281 209 L C -1.037 175.795 176.870 -0.063 0.000 1.014 209 L CA -0.940 53.914 54.840 0.023 0.000 0.815 209 L CB 1.645 43.718 42.059 0.023 0.000 1.247 209 L HN 0.348 nan 8.230 nan 0.000 0.421 210 V N 3.727 123.592 119.914 -0.081 0.000 2.577 210 V HA 0.377 4.497 4.120 0.000 0.000 0.303 210 V C -0.183 175.846 176.094 -0.109 0.000 1.042 210 V CA -0.622 61.577 62.300 -0.168 0.000 0.872 210 V CB 2.741 34.408 31.823 -0.259 0.000 0.998 210 V HN 0.399 nan 8.190 nan 0.000 0.423 211 V N 4.170 124.000 119.914 -0.140 0.000 2.546 211 V HA 0.325 4.445 4.120 0.000 0.000 0.284 211 V C 0.369 176.280 176.094 -0.305 0.000 1.050 211 V CA 0.037 62.231 62.300 -0.176 0.000 0.981 211 V CB 1.225 32.955 31.823 -0.155 0.000 0.990 211 V HN 1.143 nan 8.190 nan 0.000 0.474 212 D N 3.953 124.122 120.400 -0.385 0.000 3.082 212 D HA -0.120 4.521 4.640 0.000 0.000 0.234 212 D C -2.311 173.867 176.300 -0.203 0.000 1.159 212 D CA -0.066 53.667 54.000 -0.444 0.000 0.875 212 D CB -0.078 40.139 40.800 -0.971 0.000 0.946 212 D HN 0.395 nan 8.370 nan 0.000 0.411 213 P HA 0.137 nan 4.420 nan 0.000 0.271 213 P C 0.071 177.374 177.300 0.005 0.000 1.220 213 P CA -0.138 62.952 63.100 -0.017 0.000 0.768 213 P CB 0.777 32.491 31.700 0.024 0.000 0.848 214 D N 2.839 123.255 120.400 0.028 0.000 2.440 214 D HA -0.003 4.637 4.640 0.000 0.000 0.269 214 D C 1.313 177.652 176.300 0.065 0.000 1.249 214 D CA -0.511 53.514 54.000 0.041 0.000 1.055 214 D CB -0.166 40.657 40.800 0.038 0.000 1.104 214 D HN 0.061 nan 8.370 nan 0.000 0.561 215 L N -0.012 121.255 121.223 0.073 0.000 1.989 215 L HA -0.145 4.195 4.340 0.000 0.000 0.211 215 L C 1.634 178.540 176.870 0.060 0.000 1.071 215 L CA 2.001 56.894 54.840 0.088 0.000 0.749 215 L CB -0.984 41.127 42.059 0.086 0.000 0.890 215 L HN 0.371 nan 8.230 nan 0.000 0.431 216 D N -0.530 119.896 120.400 0.043 0.000 2.104 216 D HA -0.199 4.441 4.640 0.000 0.000 0.194 216 D C 2.140 178.461 176.300 0.035 0.000 0.994 216 D CA 1.413 55.428 54.000 0.025 0.000 0.830 216 D CB 0.008 40.813 40.800 0.009 0.000 0.959 216 D HN 0.482 nan 8.370 nan 0.000 0.452 217 E N 0.509 120.747 120.200 0.064 0.000 2.077 217 E HA -0.155 4.195 4.350 0.000 0.000 0.193 217 E C 2.015 178.668 176.600 0.089 0.000 0.989 217 E CA 0.738 57.200 56.400 0.103 0.000 0.800 217 E CB -0.009 29.784 29.700 0.155 0.000 0.746 217 E HN 0.379 nan 8.360 nan 0.000 0.452 218 E N 0.196 120.441 120.200 0.076 0.000 2.153 218 E HA -0.142 4.208 4.350 0.000 0.000 0.194 218 E C 2.131 178.763 176.600 0.054 0.000 0.988 218 E CA 1.230 57.674 56.400 0.073 0.000 0.811 218 E CB 0.033 29.788 29.700 0.092 0.000 0.746 218 E HN 0.205 nan 8.360 nan 0.000 0.466 219 S N 0.620 116.344 115.700 0.040 0.000 2.489 219 S HA -0.065 4.405 4.470 0.000 0.000 0.228 219 S C 1.942 176.553 174.600 0.018 0.000 0.995 219 S CA 0.577 58.789 58.200 0.020 0.000 0.934 219 S CB -0.407 62.796 63.200 0.006 0.000 0.771 219 S HN 0.423 nan 8.310 nan 0.000 0.522 220 I N -0.920 119.666 120.570 0.026 0.000 4.057 220 I HA 0.386 4.556 4.170 0.000 0.000 0.334 220 I C 0.803 176.949 176.117 0.048 0.000 1.308 220 I CA -0.779 60.535 61.300 0.022 0.000 1.125 220 I CB -0.127 37.871 38.000 -0.003 0.000 1.034 220 I HN 0.230 nan 8.210 nan 0.000 0.401 221 M N 0.668 120.308 119.600 0.065 0.000 2.245 221 M HA 0.248 4.728 4.480 0.000 0.000 0.330 221 M C 0.031 176.366 176.300 0.059 0.000 1.098 221 M CA 0.366 55.715 55.300 0.081 0.000 1.172 221 M CB 0.696 33.347 32.600 0.084 0.000 1.467 221 M HN -0.103 nan 8.290 nan 0.000 0.454 222 D N 1.888 122.324 120.400 0.061 0.000 2.103 222 D HA 0.242 4.882 4.640 0.000 0.000 0.199 222 D C 0.410 176.732 176.300 0.036 0.000 0.978 222 D CA 1.669 55.695 54.000 0.044 0.000 0.829 222 D CB 0.133 40.959 40.800 0.043 0.000 0.981 222 D HN 0.753 nan 8.370 nan 0.000 0.464 223 A N -0.731 122.114 122.820 0.041 0.000 2.566 223 A HA 0.561 4.881 4.320 0.000 0.000 0.290 223 A C -1.403 176.204 177.584 0.037 0.000 1.071 223 A CA -0.842 51.213 52.037 0.031 0.000 0.658 223 A CB 1.390 20.403 19.000 0.021 0.000 1.285 223 A HN 0.052 nan 8.150 nan 0.000 0.427 224 K N 0.029 120.444 120.400 0.025 0.000 2.443 224 K HA 0.886 5.206 4.320 0.000 0.000 0.251 224 K C -1.441 175.156 176.600 -0.005 0.000 0.972 224 K CA -0.659 55.644 56.287 0.026 0.000 0.833 224 K CB 2.312 34.830 32.500 0.031 0.000 1.317 224 K HN 0.912 nan 8.250 nan 0.000 0.441 225 I N 0.986 121.552 120.570 -0.007 0.000 2.533 225 I HA 0.312 4.482 4.170 0.000 0.000 0.290 225 I C -1.566 174.456 176.117 -0.158 0.000 1.056 225 I CA -0.413 60.810 61.300 -0.127 0.000 1.057 225 I CB 2.375 40.292 38.000 -0.139 0.000 1.240 225 I HN 0.783 nan 8.210 nan 0.000 0.423 226 S N 6.884 122.413 115.700 -0.285 0.000 2.449 226 S HA 0.624 5.094 4.470 0.000 0.000 0.310 226 S C -0.965 173.427 174.600 -0.346 0.000 1.096 226 S CA -0.333 57.773 58.200 -0.158 0.000 1.095 226 S CB 0.874 64.034 63.200 -0.067 0.000 1.007 226 S HN 0.377 nan 8.310 nan 0.000 0.474 227 F N 1.303 121.248 119.950 -0.008 0.000 2.458 227 F HA 0.498 5.025 4.527 0.000 0.000 0.336 227 F C 0.743 176.400 175.800 -0.238 0.000 1.114 227 F CA -0.579 57.325 58.000 -0.159 0.000 0.987 227 F CB 1.755 40.669 39.000 -0.142 0.000 1.130 227 F HN 0.344 nan 8.300 nan 0.000 0.458 228 S N 2.444 118.019 115.700 -0.209 0.000 2.451 228 S HA 0.633 5.103 4.470 0.000 0.000 0.301 228 S C -1.368 173.015 174.600 -0.361 0.000 1.116 228 S CA -0.570 57.535 58.200 -0.157 0.000 1.093 228 S CB 0.626 63.788 63.200 -0.063 0.000 1.017 228 S HN 0.420 nan 8.310 nan 0.000 0.482 229 Y N 0.771 121.107 120.300 0.060 0.000 2.462 229 Y HA 0.456 5.006 4.550 0.000 0.000 0.346 229 Y C 1.009 176.891 175.900 -0.029 0.000 0.976 229 Y CA -0.965 57.143 58.100 0.014 0.000 1.044 229 Y CB 1.583 40.045 38.460 0.003 0.000 1.230 229 Y HN 0.637 nan 8.280 nan 0.000 0.455 230 T N -1.448 113.143 114.554 0.061 0.000 2.881 230 T HA 0.276 4.626 4.350 0.000 0.000 0.278 230 T C -2.189 172.438 174.700 -0.121 0.000 0.982 230 T CA -2.159 59.852 62.100 -0.149 0.000 0.989 230 T CB 1.509 70.114 68.868 -0.439 0.000 1.058 230 T HN 0.301 nan 8.240 nan 0.000 0.529 231 P HA -0.059 nan 4.420 nan 0.000 0.219 231 P C 0.740 177.979 177.300 -0.101 0.000 1.146 231 P CA 1.021 64.054 63.100 -0.112 0.000 0.808 231 P CB -0.218 31.431 31.700 -0.084 0.000 0.779 232 D N -1.503 118.817 120.400 -0.133 0.000 2.378 232 D HA -0.034 4.607 4.640 0.000 0.000 0.227 232 D C 0.451 176.724 176.300 -0.045 0.000 1.012 232 D CA 0.119 54.070 54.000 -0.081 0.000 0.905 232 D CB -0.619 40.133 40.800 -0.081 0.000 0.895 232 D HN -0.133 nan 8.370 nan 0.000 0.532 233 L N -1.112 120.097 121.223 -0.023 0.000 3.938 233 L HA -0.202 4.138 4.340 0.000 0.000 0.405 233 L C 0.078 177.041 176.870 0.154 0.000 1.202 233 L CA 0.361 55.228 54.840 0.044 0.000 0.920 233 L CB -2.363 39.655 42.059 -0.068 0.000 2.054 233 L HN 0.268 nan 8.230 nan 0.000 0.815 234 K N 0.192 120.657 120.400 0.108 0.000 2.174 234 K HA 0.568 4.888 4.320 0.000 0.000 0.275 234 K C 0.435 177.093 176.600 0.096 0.000 1.015 234 K CA -0.632 55.707 56.287 0.086 0.000 0.933 234 K CB 0.664 33.173 32.500 0.015 0.000 1.025 234 K HN 0.242 nan 8.250 nan 0.000 0.463 235 I N 3.898 124.489 120.570 0.036 0.000 2.474 235 I HA 0.033 4.203 4.170 0.000 0.000 0.287 235 I C 0.593 176.666 176.117 -0.073 0.000 1.048 235 I CA -0.200 61.029 61.300 -0.118 0.000 1.383 235 I CB 1.374 39.334 38.000 -0.066 0.000 1.412 235 I HN 0.439 nan 8.210 nan 0.000 0.531 236 V N 4.125 123.973 119.914 -0.110 0.000 3.443 236 V HA 0.413 4.533 4.120 0.000 0.000 0.277 236 V C 0.220 176.284 176.094 -0.051 0.000 1.648 236 V CA 0.350 62.620 62.300 -0.050 0.000 1.058 236 V CB 1.067 32.876 31.823 -0.022 0.000 0.877 236 V HN 0.950 nan 8.190 nan 0.000 0.417 237 G N 0.438 109.184 108.800 -0.090 0.000 2.633 237 G HA2 0.585 4.545 3.960 0.000 0.000 0.299 237 G HA3 0.585 4.545 3.960 0.000 0.000 0.299 237 G C -1.728 173.089 174.900 -0.138 0.000 1.501 237 G CA -0.401 44.647 45.100 -0.086 0.000 0.887 237 G HN 0.038 nan 8.290 nan 0.000 0.561 238 I N 0.413 120.889 120.570 -0.156 0.000 2.619 238 I HA 0.565 4.735 4.170 0.000 0.000 0.292 238 I C -0.728 175.253 176.117 -0.227 0.000 1.100 238 I CA -0.851 60.278 61.300 -0.285 0.000 1.043 238 I CB 2.691 40.508 38.000 -0.305 0.000 1.239 238 I HN 0.471 nan 8.210 nan 0.000 0.420 239 Q N 5.707 125.346 119.800 -0.268 0.000 2.295 239 Q HA 0.305 4.645 4.340 0.000 0.000 0.259 239 Q C -1.185 174.707 176.000 -0.180 0.000 0.966 239 Q CA -0.645 55.055 55.803 -0.173 0.000 0.763 239 Q CB 1.797 30.469 28.738 -0.111 0.000 1.283 239 Q HN 0.522 nan 8.270 nan 0.000 0.445 240 K N 1.844 122.158 120.400 -0.143 0.000 2.202 240 K HA 0.605 4.925 4.320 0.000 0.000 0.264 240 K C -0.999 175.566 176.600 -0.058 0.000 1.010 240 K CA -0.053 56.174 56.287 -0.100 0.000 0.940 240 K CB 1.021 33.477 32.500 -0.072 0.000 0.983 240 K HN 0.565 nan 8.250 nan 0.000 0.475 241 S N 0.779 116.458 115.700 -0.035 0.000 2.533 241 S HA 0.699 5.169 4.470 0.000 0.000 0.271 241 S C -1.382 173.219 174.600 0.001 0.000 1.143 241 S CA 0.276 58.467 58.200 -0.014 0.000 0.891 241 S CB 1.430 64.624 63.200 -0.009 0.000 1.105 241 S HN 1.115 nan 8.310 nan 0.000 0.468 242 G N 2.803 111.607 108.800 0.006 0.000 2.459 242 G HA2 -0.029 3.931 3.960 0.000 0.000 0.685 242 G HA3 -0.029 3.931 3.960 0.000 0.000 0.685 242 G C -0.286 174.620 174.900 0.008 0.000 1.303 242 G CA -0.062 45.045 45.100 0.013 0.000 0.907 242 G HN 0.910 nan 8.290 nan 0.000 0.632 243 K N -0.276 120.130 120.400 0.010 0.000 2.487 243 K HA 0.428 4.748 4.320 0.000 0.000 0.192 243 K C 1.229 177.834 176.600 0.008 0.000 1.027 243 K CA 0.642 56.933 56.287 0.006 0.000 1.054 243 K CB 0.553 33.056 32.500 0.005 0.000 0.824 243 K HN 0.956 nan 8.250 nan 0.000 0.510 244 G N 0.455 109.262 108.800 0.011 0.000 2.601 244 G HA2 0.431 4.391 3.960 0.000 0.000 0.317 244 G HA3 0.431 4.391 3.960 0.000 0.000 0.317 244 G C -0.842 174.065 174.900 0.011 0.000 1.246 244 G CA -0.689 44.419 45.100 0.013 0.000 1.012 244 G HN 0.228 nan 8.290 nan 0.000 0.494 245 S N -1.595 114.113 115.700 0.012 0.000 2.766 245 S HA 0.840 5.310 4.470 0.000 0.000 0.307 245 S C -0.408 174.202 174.600 0.016 0.000 1.121 245 S CA -0.724 57.482 58.200 0.011 0.000 0.980 245 S CB 1.902 65.106 63.200 0.008 0.000 1.159 245 S HN 0.621 nan 8.310 nan 0.000 0.546 246 M N 1.959 121.569 119.600 0.016 0.000 2.365 246 M HA 0.369 4.849 4.480 0.000 0.000 0.287 246 M C -0.567 175.745 176.300 0.021 0.000 1.154 246 M CA -0.400 54.913 55.300 0.023 0.000 0.941 246 M CB 2.454 35.073 32.600 0.031 0.000 1.704 246 M HN 1.077 nan 8.290 nan 0.000 0.479 247 S N 2.754 118.466 115.700 0.020 0.000 2.624 247 S HA 0.377 4.847 4.470 0.000 0.000 0.263 247 S C 1.034 175.649 174.600 0.024 0.000 1.287 247 S CA -0.705 57.504 58.200 0.016 0.000 0.990 247 S CB 0.681 63.886 63.200 0.008 0.000 0.950 247 S HN 0.791 nan 8.310 nan 0.000 0.561 248 L N 0.818 122.054 121.223 0.021 0.000 2.013 248 L HA -0.224 4.116 4.340 0.000 0.000 0.212 248 L C 3.047 179.935 176.870 0.029 0.000 1.073 248 L CA 1.843 56.698 54.840 0.026 0.000 0.753 248 L CB -0.810 41.260 42.059 0.018 0.000 0.890 248 L HN 0.769 nan 8.230 nan 0.000 0.432 249 Q N -0.465 119.346 119.800 0.019 0.000 2.119 249 Q HA -0.194 4.146 4.340 0.000 0.000 0.201 249 Q C 1.863 177.876 176.000 0.021 0.000 0.972 249 Q CA 1.303 57.115 55.803 0.015 0.000 0.847 249 Q CB -0.134 28.606 28.738 0.004 0.000 0.903 249 Q HN 0.482 nan 8.270 nan 0.000 0.433 250 D N 0.817 121.232 120.400 0.026 0.000 2.104 250 D HA -0.155 4.485 4.640 0.000 0.000 0.194 250 D C 1.833 178.175 176.300 0.069 0.000 0.994 250 D CA 1.099 55.121 54.000 0.037 0.000 0.830 250 D CB -0.122 40.700 40.800 0.037 0.000 0.959 250 D HN 0.260 nan 8.370 nan 0.000 0.452 251 I N 0.794 121.416 120.570 0.087 0.000 2.252 251 I HA -0.212 3.958 4.170 0.000 0.000 0.245 251 I C 2.225 178.423 176.117 0.135 0.000 1.102 251 I CA 0.846 62.239 61.300 0.155 0.000 1.385 251 I CB -0.146 37.940 38.000 0.143 0.000 1.064 251 I HN -0.080 nan 8.210 nan 0.000 0.414 252 D N 0.949 121.392 120.400 0.071 0.000 2.106 252 D HA -0.248 4.392 4.640 0.000 0.000 0.191 252 D C 2.167 178.463 176.300 -0.006 0.000 0.997 252 D CA 1.782 55.800 54.000 0.030 0.000 0.834 252 D CB -0.074 40.738 40.800 0.020 0.000 0.956 252 D HN 0.345 nan 8.370 nan 0.000 0.448 253 Q N -0.242 119.559 119.800 0.001 0.000 2.084 253 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 253 Q C 2.259 178.240 176.000 -0.031 0.000 0.978 253 Q CA 1.541 57.334 55.803 -0.016 0.000 0.844 253 Q CB -0.184 28.551 28.738 -0.004 0.000 0.898 253 Q HN 0.334 nan 8.270 nan 0.000 0.426 254 A N 1.326 124.154 122.820 0.013 0.000 1.908 254 A HA -0.284 4.036 4.320 0.000 0.000 0.218 254 A C 1.927 179.399 177.584 -0.187 0.000 1.181 254 A CA 1.992 54.053 52.037 0.040 0.000 0.627 254 A CB -0.579 18.565 19.000 0.239 0.000 0.818 254 A HN 0.477 nan 8.150 nan 0.000 0.445 255 E N 0.436 120.389 120.200 -0.413 0.000 2.107 255 E HA -0.152 4.198 4.350 0.000 0.000 0.191 255 E C 1.590 177.963 176.600 -0.378 0.000 0.982 255 E CA 1.546 57.419 56.400 -0.878 0.000 0.809 255 E CB -0.494 28.653 29.700 -0.921 0.000 0.756 255 E HN 0.495 nan 8.360 nan 0.000 0.459 256 N N 0.241 118.816 118.700 -0.208 0.000 2.036 256 N HA -0.138 4.602 4.740 0.000 0.000 0.195 256 N C 1.725 177.154 175.510 -0.136 0.000 1.037 256 N CA 2.293 55.260 53.050 -0.139 0.000 0.855 256 N CB -0.863 37.572 38.487 -0.087 0.000 1.033 256 N HN 0.334 nan 8.380 nan 0.000 0.423 257 T N 1.236 115.723 114.554 -0.111 0.000 2.708 257 T HA -0.056 4.294 4.350 0.000 0.000 0.266 257 T C 2.007 176.662 174.700 -0.074 0.000 1.037 257 T CA 1.452 63.508 62.100 -0.074 0.000 1.146 257 T CB -0.444 68.400 68.868 -0.040 0.000 0.865 257 T HN 0.355 nan 8.240 nan 0.000 0.435 258 A N 1.749 124.515 122.820 -0.090 0.000 1.883 258 A HA -0.168 4.152 4.320 0.000 0.000 0.217 258 A C 2.306 179.801 177.584 -0.148 0.000 1.186 258 A CA 2.091 54.127 52.037 -0.001 0.000 0.624 258 A CB -0.662 18.373 19.000 0.057 0.000 0.822 258 A HN 0.437 nan 8.150 nan 0.000 0.444 259 R N 0.130 120.423 120.500 -0.345 0.000 2.096 259 R HA -0.132 4.208 4.340 0.000 0.000 0.235 259 R C 2.445 178.503 176.300 -0.404 0.000 1.127 259 R CA 2.003 57.688 56.100 -0.691 0.000 0.968 259 R CB -0.293 29.698 30.300 -0.515 0.000 0.861 259 R HN 0.658 nan 8.270 nan 0.000 0.440 260 S N -1.251 114.313 115.700 -0.227 0.000 2.428 260 S HA -0.061 4.409 4.470 0.000 0.000 0.230 260 S C 1.736 176.269 174.600 -0.113 0.000 1.014 260 S CA 1.341 59.451 58.200 -0.151 0.000 0.957 260 S CB -0.108 63.031 63.200 -0.101 0.000 0.784 260 S HN 0.318 nan 8.310 nan 0.000 0.499 261 T N 2.565 117.069 114.554 -0.083 0.000 2.777 261 T HA 0.162 4.512 4.350 0.000 0.000 0.266 261 T C 2.232 176.901 174.700 -0.052 0.000 1.040 261 T CA 1.192 63.290 62.100 -0.003 0.000 1.141 261 T CB -0.804 68.136 68.868 0.119 0.000 0.868 261 T HN 0.623 nan 8.240 nan 0.000 0.444 262 A N 1.309 124.048 122.820 -0.135 0.000 1.948 262 A HA -0.115 4.205 4.320 0.000 0.000 0.220 262 A C 2.550 180.047 177.584 -0.144 0.000 1.177 262 A CA 1.661 53.602 52.037 -0.159 0.000 0.636 262 A CB -1.127 17.650 19.000 -0.372 0.000 0.815 262 A HN 0.383 nan 8.150 nan 0.000 0.449 263 V N -0.077 119.743 119.914 -0.155 0.000 2.295 263 V HA -0.312 3.808 4.120 0.000 0.000 0.246 263 V C 2.415 178.455 176.094 -0.089 0.000 1.049 263 V CA 2.473 64.703 62.300 -0.116 0.000 1.024 263 V CB -0.820 30.938 31.823 -0.109 0.000 0.648 263 V HN 0.567 nan 8.190 nan 0.000 0.447 264 K N -0.176 120.176 120.400 -0.081 0.000 2.026 264 K HA -0.158 4.162 4.320 0.000 0.000 0.208 264 K C 2.107 178.651 176.600 -0.092 0.000 1.048 264 K CA 1.440 57.686 56.287 -0.068 0.000 0.929 264 K CB -0.429 32.046 32.500 -0.041 0.000 0.713 264 K HN 0.254 nan 8.250 nan 0.000 0.439 265 L N 1.250 122.391 121.223 -0.136 0.000 2.093 265 L HA -0.095 4.245 4.340 0.000 0.000 0.208 265 L C 1.835 178.627 176.870 -0.129 0.000 1.085 265 L CA 1.407 56.124 54.840 -0.205 0.000 0.755 265 L CB -0.244 41.598 42.059 -0.362 0.000 0.904 265 L HN 0.140 nan 8.230 nan 0.000 0.435 266 L N -0.831 120.334 121.223 -0.096 0.000 2.046 266 L HA -0.236 4.104 4.340 0.000 0.000 0.208 266 L C 2.490 179.322 176.870 -0.065 0.000 1.077 266 L CA 1.511 56.311 54.840 -0.068 0.000 0.747 266 L CB -0.447 41.578 42.059 -0.056 0.000 0.896 266 L HN 0.315 nan 8.230 nan 0.000 0.432 267 E N -0.473 119.687 120.200 -0.067 0.000 2.110 267 E HA -0.249 4.101 4.350 0.000 0.000 0.193 267 E C 2.119 178.681 176.600 -0.064 0.000 0.988 267 E CA 1.026 57.389 56.400 -0.063 0.000 0.804 267 E CB 0.083 29.747 29.700 -0.059 0.000 0.745 267 E HN 0.411 nan 8.360 nan 0.000 0.458 268 E N 0.192 120.358 120.200 -0.056 0.000 2.072 268 E HA -0.176 4.174 4.350 0.000 0.000 0.190 268 E C 2.100 178.726 176.600 0.043 0.000 0.982 268 E CA 0.423 56.804 56.400 -0.031 0.000 0.803 268 E CB 0.047 29.740 29.700 -0.012 0.000 0.755 268 E HN 0.093 nan 8.360 nan 0.000 0.453 269 L N 1.795 123.032 121.223 0.025 0.000 2.012 269 L HA -0.222 4.118 4.340 0.000 0.000 0.210 269 L C 1.926 178.792 176.870 -0.006 0.000 1.073 269 L CA 1.925 56.787 54.840 0.037 0.000 0.748 269 L CB -0.278 41.760 42.059 -0.035 0.000 0.891 269 L HN -0.056 nan 8.230 nan 0.000 0.431 270 K N -0.582 119.779 120.400 -0.065 0.000 2.057 270 K HA -0.210 4.110 4.320 0.000 0.000 0.207 270 K C 2.182 178.728 176.600 -0.091 0.000 1.049 270 K CA 1.715 57.939 56.287 -0.105 0.000 0.931 270 K CB -0.189 32.253 32.500 -0.096 0.000 0.714 270 K HN 0.297 nan 8.250 nan 0.000 0.440 271 K N 0.058 120.397 120.400 -0.102 0.000 2.044 271 K HA -0.208 4.112 4.320 0.000 0.000 0.210 271 K C 2.003 178.502 176.600 -0.168 0.000 1.049 271 K CA 1.842 58.035 56.287 -0.156 0.000 0.927 271 K CB -0.206 32.159 32.500 -0.225 0.000 0.713 271 K HN 0.302 nan 8.250 nan 0.000 0.443 272 H N -0.077 118.956 119.070 -0.061 0.000 2.387 272 H HA -0.041 4.515 4.556 0.000 0.000 0.299 272 H C 1.624 176.920 175.328 -0.054 0.000 1.090 272 H CA 1.194 57.213 56.048 -0.049 0.000 1.332 272 H CB 0.098 29.832 29.762 -0.046 0.000 1.386 272 H HN 0.072 nan 8.280 nan 0.000 0.516 273 L N -0.749 120.487 121.223 0.021 0.000 2.558 273 L HA 0.154 4.494 4.340 0.000 0.000 0.225 273 L C 1.117 177.958 176.870 -0.049 0.000 1.128 273 L CA 0.377 55.190 54.840 -0.045 0.000 0.868 273 L CB 0.079 42.019 42.059 -0.197 0.000 1.006 273 L HN 0.483 nan 8.230 nan 0.000 0.454 274 G N 1.354 110.126 108.800 -0.046 0.000 2.272 274 G HA2 -0.280 3.680 3.960 0.000 0.000 0.280 274 G HA3 -0.280 3.680 3.960 0.000 0.000 0.280 274 G C 0.414 175.283 174.900 -0.053 0.000 1.067 274 G CA 0.244 45.320 45.100 -0.041 0.000 0.902 274 G HN 0.293 nan 8.290 nan 0.000 0.500 275 I N 0.000 120.520 120.570 -0.083 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.240 61.300 -0.100 0.000 1.566 275 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494