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 3e0q_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSGLGKLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTSX XXHSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVEX DATA SEQUENCE XXXXXXXXXX XXXXQRAELM QSWFEKIIEK LPKD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.557 174.600 -0.072 0.000 1.055 4 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 4 S CB 0.000 63.143 63.200 -0.096 0.000 0.593 5 V N 3.170 123.028 119.914 -0.093 0.000 2.530 5 V HA 0.630 4.751 4.120 0.001 0.000 0.282 5 V C 0.061 176.099 176.094 -0.094 0.000 1.048 5 V CA -0.221 62.031 62.300 -0.081 0.000 0.997 5 V CB 0.396 32.172 31.823 -0.077 0.000 0.987 5 V HN 0.653 nan 8.190 nan 0.000 0.477 6 T N 4.705 119.220 114.554 -0.065 0.000 2.908 6 T HA 0.296 4.646 4.350 0.001 0.000 0.301 6 T C 0.954 175.614 174.700 -0.067 0.000 1.019 6 T CA 0.580 62.643 62.100 -0.062 0.000 1.152 6 T CB 0.891 69.740 68.868 -0.032 0.000 0.966 6 T HN 1.327 nan 8.240 nan 0.000 0.540 7 A N 4.739 127.499 122.820 -0.101 0.000 2.958 7 A HA 0.159 4.479 4.320 0.001 0.000 0.247 7 A C 1.032 178.601 177.584 -0.024 0.000 1.679 7 A CA -0.741 51.216 52.037 -0.133 0.000 1.345 7 A CB -0.981 17.874 19.000 -0.242 0.000 1.013 7 A HN 0.919 nan 8.150 nan 0.000 0.641 8 N N -0.678 118.066 118.700 0.073 0.000 2.413 8 N HA 0.283 5.023 4.740 0.001 0.000 0.266 8 N C 0.900 176.604 175.510 0.322 0.000 1.238 8 N CA -0.776 52.394 53.050 0.201 0.000 0.972 8 N CB 0.677 39.220 38.487 0.093 0.000 1.210 8 N HN 0.051 nan 8.380 nan 0.000 0.547 9 I N 0.333 121.052 120.570 0.247 0.000 2.361 9 I HA -0.200 3.970 4.170 0.001 0.000 0.251 9 I C 2.042 178.191 176.117 0.053 0.000 1.133 9 I CA 1.490 62.822 61.300 0.052 0.000 1.413 9 I CB -0.494 37.358 38.000 -0.246 0.000 1.073 9 I HN 0.537 nan 8.210 nan 0.000 0.424 10 E N 0.591 120.818 120.200 0.045 0.000 2.046 10 E HA -0.145 4.205 4.350 0.001 0.000 0.190 10 E C 1.978 178.602 176.600 0.042 0.000 0.982 10 E CA 1.006 57.427 56.400 0.035 0.000 0.800 10 E CB -0.557 29.159 29.700 0.026 0.000 0.756 10 E HN 0.529 nan 8.360 nan 0.000 0.449 11 N N 0.419 119.145 118.700 0.044 0.000 2.188 11 N HA -0.099 4.641 4.740 0.001 0.000 0.184 11 N C 1.978 177.507 175.510 0.032 0.000 1.018 11 N CA 0.661 53.727 53.050 0.026 0.000 0.858 11 N CB -0.305 38.183 38.487 0.002 0.000 0.989 11 N HN -0.011 nan 8.380 nan 0.000 0.426 12 V N 1.254 121.212 119.914 0.072 0.000 2.379 12 V HA -0.130 3.991 4.120 0.001 0.000 0.245 12 V C 2.225 178.336 176.094 0.029 0.000 1.044 12 V CA 1.277 63.628 62.300 0.085 0.000 1.036 12 V CB -0.326 31.635 31.823 0.230 0.000 0.664 12 V HN 0.248 nan 8.190 nan 0.000 0.453 13 K N 0.012 120.403 120.400 -0.016 0.000 2.063 13 K HA -0.231 4.090 4.320 0.001 0.000 0.208 13 K C 2.292 178.767 176.600 -0.208 0.000 1.048 13 K CA 1.659 57.809 56.287 -0.229 0.000 0.928 13 K CB -0.200 32.216 32.500 -0.139 0.000 0.713 13 K HN 0.375 nan 8.250 nan 0.000 0.442 14 K N 0.285 120.686 120.400 0.001 0.000 2.020 14 K HA -0.167 4.153 4.320 0.001 0.000 0.212 14 K C 2.053 178.708 176.600 0.092 0.000 1.050 14 K CA 1.704 58.038 56.287 0.079 0.000 0.929 14 K CB -0.180 32.355 32.500 0.059 0.000 0.714 14 K HN -0.025 nan 8.250 nan 0.000 0.443 15 V N 1.076 121.034 119.914 0.074 0.000 2.307 15 V HA -0.241 3.879 4.120 0.001 0.000 0.245 15 V C 2.343 178.520 176.094 0.138 0.000 1.045 15 V CA 1.996 64.378 62.300 0.137 0.000 1.024 15 V CB -0.717 31.206 31.823 0.166 0.000 0.651 15 V HN 0.377 nan 8.190 nan 0.000 0.449 16 A N -0.764 122.084 122.820 0.047 0.000 1.908 16 A HA -0.278 4.043 4.320 0.001 0.000 0.218 16 A C 2.001 179.616 177.584 0.052 0.000 1.181 16 A CA 2.174 54.223 52.037 0.021 0.000 0.627 16 A CB -0.908 18.057 19.000 -0.060 0.000 0.818 16 A HN 0.737 nan 8.150 nan 0.000 0.445 17 H N -2.589 116.531 119.070 0.083 0.000 2.423 17 H HA -0.122 4.434 4.556 0.001 0.000 0.297 17 H C 2.113 177.483 175.328 0.069 0.000 1.075 17 H CA 1.079 57.162 56.048 0.059 0.000 1.342 17 H CB -0.096 29.700 29.762 0.056 0.000 1.395 17 H HN 0.733 nan 8.280 nan 0.000 0.530 18 H N 0.745 119.885 119.070 0.118 0.000 2.357 18 H HA -0.097 4.460 4.556 0.001 0.000 0.301 18 H C 2.122 177.454 175.328 0.007 0.000 1.082 18 H CA 1.384 57.465 56.048 0.055 0.000 1.342 18 H CB 0.113 29.904 29.762 0.048 0.000 1.389 18 H HN 0.299 nan 8.280 nan 0.000 0.511 19 I N 1.010 121.528 120.570 -0.087 0.000 2.315 19 I HA -0.261 3.910 4.170 0.001 0.000 0.248 19 I C 2.428 178.394 176.117 -0.253 0.000 1.117 19 I CA 1.095 62.263 61.300 -0.220 0.000 1.404 19 I CB -0.196 37.747 38.000 -0.094 0.000 1.071 19 I HN 0.329 nan 8.210 nan 0.000 0.419 20 Q N 0.428 120.156 119.800 -0.120 0.000 2.437 20 Q HA -0.141 4.199 4.340 0.001 0.000 0.210 20 Q C 1.808 177.739 176.000 -0.114 0.000 0.972 20 Q CA 0.819 56.562 55.803 -0.101 0.000 0.903 20 Q CB 0.061 28.806 28.738 0.011 0.000 0.967 20 Q HN 0.456 nan 8.270 nan 0.000 0.486 21 K N -0.101 120.217 120.400 -0.136 0.000 2.361 21 K HA 0.068 4.389 4.320 0.001 0.000 0.196 21 K C 1.540 178.036 176.600 -0.174 0.000 1.039 21 K CA 0.429 56.639 56.287 -0.128 0.000 1.001 21 K CB 0.454 32.897 32.500 -0.095 0.000 0.795 21 K HN 0.233 nan 8.250 nan 0.000 0.495 22 L N -0.102 120.968 121.223 -0.255 0.000 2.463 22 L HA 0.077 4.417 4.340 0.001 0.000 0.219 22 L C 1.025 177.749 176.870 -0.242 0.000 1.088 22 L CA 0.354 55.045 54.840 -0.248 0.000 0.849 22 L CB 0.580 42.457 42.059 -0.304 0.000 1.012 22 L HN -0.040 nan 8.230 nan 0.000 0.468 23 T N -1.890 112.487 114.554 -0.294 0.000 2.916 23 T HA 0.242 4.592 4.350 0.001 0.000 0.305 23 T C 0.644 175.221 174.700 -0.206 0.000 1.119 23 T CA -0.130 61.799 62.100 -0.285 0.000 1.008 23 T CB 1.744 70.315 68.868 -0.495 0.000 1.129 23 T HN 0.067 nan 8.240 nan 0.000 0.480 24 S N 2.956 118.579 115.700 -0.128 0.000 2.524 24 S HA 0.252 4.723 4.470 0.001 0.000 0.216 24 S C 0.877 175.448 174.600 -0.049 0.000 0.987 24 S CA -0.295 57.860 58.200 -0.075 0.000 0.909 24 S CB -0.115 63.057 63.200 -0.046 0.000 0.781 24 S HN 0.664 nan 8.310 nan 0.000 0.521 25 I N 3.710 124.248 120.570 -0.054 0.000 2.578 25 I HA 0.108 4.278 4.170 0.001 0.000 0.286 25 I C -0.217 175.941 176.117 0.069 0.000 1.126 25 I CA -0.072 61.249 61.300 0.035 0.000 1.380 25 I CB 0.236 38.313 38.000 0.129 0.000 1.408 25 I HN 0.063 nan 8.210 nan 0.000 0.532 26 V N 10.320 130.277 119.914 0.072 0.000 2.339 26 V HA 0.181 4.302 4.120 0.001 0.000 0.261 26 V C -1.806 174.358 176.094 0.116 0.000 1.058 26 V CA -1.433 60.921 62.300 0.089 0.000 0.897 26 V CB 0.700 32.555 31.823 0.053 0.000 1.052 26 V HN 0.593 nan 8.190 nan 0.000 0.480 27 P HA 0.253 nan 4.420 nan 0.000 0.276 27 P C -0.021 177.321 177.300 0.069 0.000 1.230 27 P CA -0.208 62.964 63.100 0.121 0.000 0.776 27 P CB 1.410 33.181 31.700 0.119 0.000 0.888 28 E N 1.444 121.668 120.200 0.041 0.000 2.413 28 E HA 0.162 4.512 4.350 0.001 0.000 0.203 28 E C 0.120 176.726 176.600 0.009 0.000 0.957 28 E CA 0.174 56.588 56.400 0.024 0.000 0.950 28 E CB 0.126 29.834 29.700 0.015 0.000 0.957 28 E HN 0.376 nan 8.360 nan 0.000 0.497 29 I N 0.791 121.363 120.570 0.003 0.000 2.433 29 I HA 0.375 4.546 4.170 0.001 0.000 0.292 29 I C 0.175 176.284 176.117 -0.014 0.000 1.001 29 I CA -0.649 60.646 61.300 -0.009 0.000 1.119 29 I CB 2.172 40.161 38.000 -0.019 0.000 1.289 29 I HN -0.121 nan 8.210 nan 0.000 0.438 30 G N 6.427 115.222 108.800 -0.009 0.000 2.388 30 G HA2 0.815 4.776 3.960 0.001 0.000 0.330 30 G HA3 0.815 4.776 3.960 0.001 0.000 0.330 30 G C -0.844 174.063 174.900 0.011 0.000 1.142 30 G CA -0.410 44.680 45.100 -0.017 0.000 0.908 30 G HN 0.478 nan 8.290 nan 0.000 0.473 31 I N 1.782 122.358 120.570 0.011 0.000 2.499 31 I HA 0.352 4.523 4.170 0.001 0.000 0.288 31 I C -0.682 175.461 176.117 0.044 0.000 1.048 31 I CA -0.579 60.760 61.300 0.065 0.000 1.062 31 I CB 2.397 40.450 38.000 0.088 0.000 1.238 31 I HN 0.219 nan 8.210 nan 0.000 0.426 32 I N 5.462 126.071 120.570 0.065 0.000 2.390 32 I HA 0.287 4.457 4.170 0.001 0.000 0.283 32 I C -0.528 175.603 176.117 0.023 0.000 1.016 32 I CA -0.409 60.914 61.300 0.037 0.000 1.151 32 I CB 1.295 39.317 38.000 0.036 0.000 1.293 32 I HN 0.541 nan 8.210 nan 0.000 0.458 33 C N 5.172 124.464 119.300 -0.014 0.000 2.373 33 C HA 0.413 4.873 4.460 0.001 0.000 0.354 33 C C 1.584 176.557 174.990 -0.028 0.000 1.249 33 C CA -0.196 58.784 59.018 -0.063 0.000 1.784 33 C CB -0.195 27.493 27.740 -0.086 0.000 2.408 33 C HN 1.035 nan 8.230 nan 0.000 0.542 34 G N 2.690 111.479 108.800 -0.019 0.000 2.808 34 G HA2 0.181 4.141 3.960 0.001 0.000 0.210 34 G HA3 0.181 4.141 3.960 0.001 0.000 0.210 34 G C 0.785 175.702 174.900 0.029 0.000 1.177 34 G CA 0.697 45.820 45.100 0.038 0.000 0.853 34 G HN 0.705 nan 8.290 nan 0.000 0.625 35 S N 0.004 115.707 115.700 0.006 0.000 2.623 35 S HA 0.496 4.966 4.470 0.001 0.000 0.278 35 S C 1.182 175.761 174.600 -0.034 0.000 1.148 35 S CA 0.239 58.446 58.200 0.013 0.000 1.028 35 S CB 0.461 63.688 63.200 0.044 0.000 1.145 35 S HN 0.791 nan 8.310 nan 0.000 0.523 36 G N -0.190 108.604 108.800 -0.009 0.000 2.459 36 G HA2 0.433 4.394 3.960 0.001 0.000 0.290 36 G HA3 0.433 4.394 3.960 0.001 0.000 0.290 36 G C 0.277 175.119 174.900 -0.096 0.000 0.646 36 G CA 0.560 45.646 45.100 -0.023 0.000 2.078 36 G HN 1.487 nan 8.290 nan 0.000 0.508 37 L N 0.832 121.991 121.223 -0.107 0.000 1.589 37 L HA 0.851 5.192 4.340 0.001 0.000 0.094 37 L C 1.619 178.457 176.870 -0.053 0.000 1.503 37 L CA 0.725 55.530 54.840 -0.059 0.000 1.083 37 L CB -0.823 41.221 42.059 -0.025 0.000 2.178 37 L HN 2.210 nan 8.230 nan 0.000 0.449 38 G N 0.651 109.411 108.800 -0.066 0.000 2.870 38 G HA2 0.121 4.081 3.960 0.001 0.000 0.685 38 G HA3 0.121 4.081 3.960 0.001 0.000 0.685 38 G C -0.016 174.858 174.900 -0.043 0.000 1.556 38 G CA 0.381 45.451 45.100 -0.050 0.000 1.042 38 G HN 1.777 nan 8.290 nan 0.000 0.592 39 K N -0.193 120.187 120.400 -0.034 0.000 7.008 39 K HA -0.148 4.172 4.320 0.001 0.000 0.643 39 K C 1.080 177.658 176.600 -0.037 0.000 2.544 39 K CA 0.624 56.896 56.287 -0.026 0.000 1.902 39 K CB -0.139 32.351 32.500 -0.017 0.000 1.909 39 K HN 1.976 nan 8.250 nan 0.000 0.285 40 L N 0.903 122.112 121.223 -0.022 0.000 3.625 40 L HA -0.350 3.991 4.340 0.001 0.000 0.504 40 L C 1.129 177.982 176.870 -0.029 0.000 1.067 40 L CA 1.387 56.217 54.840 -0.018 0.000 0.858 40 L CB -0.082 41.963 42.059 -0.024 0.000 0.226 40 L HN 1.378 nan 8.230 nan 0.000 0.906 41 A N 1.168 123.977 122.820 -0.018 0.000 3.292 41 A HA -0.326 3.995 4.320 0.001 0.000 0.273 41 A C 1.435 179.012 177.584 -0.010 0.000 1.153 41 A CA 1.929 53.955 52.037 -0.018 0.000 0.998 41 A CB -1.560 17.422 19.000 -0.030 0.000 0.977 41 A HN 1.197 nan 8.150 nan 0.000 0.707 42 D N -1.003 119.393 120.400 -0.006 0.000 2.312 42 D HA 0.174 4.814 4.640 0.001 0.000 0.211 42 D C 1.322 177.624 176.300 0.004 0.000 0.964 42 D CA 2.100 56.098 54.000 -0.003 0.000 0.877 42 D CB -0.377 40.423 40.800 0.000 0.000 0.924 42 D HN 1.047 nan 8.370 nan 0.000 0.515 43 G N -0.009 108.796 108.800 0.008 0.000 3.894 43 G HA2 0.076 4.036 3.960 0.001 0.000 0.179 43 G HA3 0.076 4.036 3.960 0.001 0.000 0.179 43 G C 0.035 174.945 174.900 0.017 0.000 1.083 43 G CA 0.324 45.433 45.100 0.015 0.000 0.841 43 G HN 0.273 nan 8.290 nan 0.000 0.598 44 V N 1.365 121.288 119.914 0.015 0.000 2.637 44 V HA 0.581 4.701 4.120 0.001 0.000 0.296 44 V C -0.097 176.009 176.094 0.021 0.000 1.046 44 V CA -0.224 62.087 62.300 0.018 0.000 1.066 44 V CB 1.034 32.866 31.823 0.014 0.000 0.968 44 V HN 0.153 nan 8.190 nan 0.000 0.483 45 K N 3.508 123.922 120.400 0.024 0.000 2.139 45 K HA 0.383 4.703 4.320 0.001 0.000 0.243 45 K C 0.006 176.622 176.600 0.028 0.000 0.983 45 K CA -0.394 55.907 56.287 0.023 0.000 0.890 45 K CB 0.710 33.222 32.500 0.021 0.000 1.090 45 K HN 0.862 nan 8.250 nan 0.000 0.445 46 D N 1.320 121.735 120.400 0.024 0.000 2.737 46 D HA -0.185 4.456 4.640 0.001 0.000 0.233 46 D C -0.437 175.885 176.300 0.036 0.000 1.155 46 D CA 1.124 55.139 54.000 0.025 0.000 0.667 46 D CB -1.050 39.765 40.800 0.025 0.000 1.060 46 D HN 0.537 nan 8.370 nan 0.000 0.427 47 K N -0.180 120.242 120.400 0.037 0.000 2.237 47 K HA 0.404 4.725 4.320 0.001 0.000 0.270 47 K C 0.014 176.648 176.600 0.056 0.000 1.015 47 K CA -0.333 55.987 56.287 0.054 0.000 0.949 47 K CB 1.132 33.657 32.500 0.041 0.000 0.976 47 K HN -0.050 nan 8.250 nan 0.000 0.472 48 I N 2.653 123.279 120.570 0.094 0.000 2.436 48 I HA 0.180 4.351 4.170 0.001 0.000 0.289 48 I C -0.580 175.610 176.117 0.122 0.000 1.010 48 I CA -0.607 60.740 61.300 0.078 0.000 1.098 48 I CB 1.334 39.362 38.000 0.046 0.000 1.266 48 I HN 0.709 nan 8.210 nan 0.000 0.434 49 T N 7.271 121.866 114.554 0.069 0.000 2.771 49 T HA 0.658 5.009 4.350 0.001 0.000 0.281 49 T C 0.194 174.924 174.700 0.050 0.000 0.982 49 T CA -0.262 61.874 62.100 0.060 0.000 0.978 49 T CB 1.129 70.006 68.868 0.016 0.000 0.930 49 T HN 0.285 nan 8.240 nan 0.000 0.447 50 I N 5.346 125.962 120.570 0.075 0.000 2.411 50 I HA 0.316 4.487 4.170 0.001 0.000 0.284 50 I C -2.522 173.609 176.117 0.023 0.000 1.012 50 I CA -2.766 58.566 61.300 0.053 0.000 1.119 50 I CB 1.928 39.979 38.000 0.085 0.000 1.261 50 I HN 0.263 nan 8.210 nan 0.000 0.448 51 P HA 0.014 nan 4.420 nan 0.000 0.268 51 P C 0.177 177.524 177.300 0.078 0.000 1.205 51 P CA -0.022 63.061 63.100 -0.027 0.000 0.771 51 P CB 0.354 32.051 31.700 -0.004 0.000 0.858 52 Y N 1.146 121.434 120.300 -0.020 0.000 2.207 52 Y HA -0.203 4.348 4.550 0.001 0.000 0.287 52 Y C 2.467 178.417 175.900 0.083 0.000 1.156 52 Y CA 1.910 60.014 58.100 0.006 0.000 1.182 52 Y CB -2.364 36.241 38.460 0.241 0.000 0.979 52 Y HN 0.362 nan 8.280 nan 0.000 0.521 53 T N -1.930 112.760 114.554 0.228 0.000 2.929 53 T HA -0.167 4.184 4.350 0.001 0.000 0.271 53 T C 1.401 176.174 174.700 0.122 0.000 1.085 53 T CA 1.266 63.461 62.100 0.159 0.000 1.125 53 T CB -0.246 68.685 68.868 0.105 0.000 0.874 53 T HN 0.321 nan 8.240 nan 0.000 0.494 54 K N 0.587 121.055 120.400 0.114 0.000 2.404 54 K HA 0.320 4.640 4.320 0.001 0.000 0.194 54 K C 0.016 176.718 176.600 0.170 0.000 1.023 54 K CA 0.090 56.445 56.287 0.115 0.000 1.094 54 K CB 0.188 32.743 32.500 0.091 0.000 0.841 54 K HN 0.479 nan 8.250 nan 0.000 0.523 55 I N 2.895 123.557 120.570 0.153 0.000 2.359 55 I HA 0.211 4.382 4.170 0.001 0.000 0.284 55 I C -2.518 173.670 176.117 0.117 0.000 1.018 55 I CA -2.666 58.739 61.300 0.175 0.000 1.173 55 I CB 1.110 39.148 38.000 0.064 0.000 1.326 55 I HN -0.279 nan 8.210 nan 0.000 0.462 56 P HA 0.057 nan 4.420 nan 0.000 0.268 56 P C 0.300 177.613 177.300 0.023 0.000 1.204 56 P CA 0.280 63.347 63.100 -0.055 0.000 0.768 56 P CB 0.352 31.931 31.700 -0.202 0.000 0.842 57 N N -0.914 117.804 118.700 0.029 0.000 2.900 57 N HA -0.241 4.499 4.740 0.001 0.000 0.240 57 N C -0.284 175.237 175.510 0.019 0.000 0.953 57 N CA 0.154 53.212 53.050 0.014 0.000 0.950 57 N CB -0.970 37.514 38.487 -0.006 0.000 1.102 57 N HN 0.351 nan 8.380 nan 0.000 0.593 58 F N 2.548 122.459 119.950 -0.065 0.000 2.389 58 F HA 0.335 4.862 4.527 0.001 0.000 0.337 58 F C -1.671 174.040 175.800 -0.148 0.000 1.112 58 F CA -1.603 56.326 58.000 -0.118 0.000 1.192 58 F CB 0.615 39.572 39.000 -0.071 0.000 1.185 58 F HN -0.103 nan 8.300 nan 0.000 0.552 59 P HA 0.057 nan 4.420 nan 0.000 0.269 59 P C -1.634 175.723 177.300 0.095 0.000 1.209 59 P CA -0.131 62.650 63.100 -0.532 0.000 0.776 59 P CB 0.849 31.664 31.700 -1.476 0.000 0.876 60 Q N 0.434 120.403 119.800 0.282 0.000 2.342 60 Q HA 0.368 4.709 4.340 0.001 0.000 0.267 60 Q C -0.040 176.262 176.000 0.504 0.000 1.038 60 Q CA -0.452 55.630 55.803 0.465 0.000 0.832 60 Q CB 1.303 30.221 28.738 0.299 0.000 1.323 60 Q HN 0.458 nan 8.270 nan 0.000 0.448 61 T N -0.653 114.134 114.554 0.387 0.000 2.734 61 T HA 0.525 4.876 4.350 0.001 0.000 0.314 61 T C 0.480 175.309 174.700 0.216 0.000 1.057 61 T CA -0.148 62.065 62.100 0.189 0.000 1.047 61 T CB 0.380 69.273 68.868 0.042 0.000 0.991 61 T HN 0.682 nan 8.240 nan 0.000 0.540 67 S N 1.542 117.211 115.700 -0.053 0.000 2.531 67 S HA 0.611 5.081 4.470 0.001 0.000 0.279 67 S C 1.342 175.811 174.600 -0.218 0.000 1.305 67 S CA 0.107 58.261 58.200 -0.076 0.000 1.058 67 S CB 0.192 63.375 63.200 -0.028 0.000 0.899 67 S HN 1.875 nan 8.310 nan 0.000 0.493 68 G N 2.073 110.641 108.800 -0.388 0.000 2.667 68 G HA2 0.459 4.420 3.960 0.001 0.000 0.250 68 G HA3 0.459 4.420 3.960 0.001 0.000 0.250 68 G C -0.203 174.004 174.900 -1.154 0.000 1.212 68 G CA -0.452 44.154 45.100 -0.823 0.000 0.874 68 G HN 0.762 nan 8.290 nan 0.000 0.561 69 N N -0.880 117.264 118.700 -0.926 0.000 2.242 69 N HA 0.302 5.042 4.740 0.001 0.000 0.292 69 N C -1.529 173.906 175.510 -0.126 0.000 1.125 69 N CA -0.692 52.079 53.050 -0.465 0.000 0.783 69 N CB 2.359 40.719 38.487 -0.212 0.000 1.558 69 N HN 0.117 nan 8.380 nan 0.000 0.472 70 L N 1.961 123.235 121.223 0.085 0.000 2.276 70 L HA 0.524 4.865 4.340 0.001 0.000 0.286 70 L C -0.081 176.799 176.870 0.016 0.000 1.061 70 L CA -0.271 54.610 54.840 0.068 0.000 0.807 70 L CB 0.407 42.550 42.059 0.140 0.000 1.177 70 L HN 0.432 nan 8.230 nan 0.000 0.429 71 I N 4.310 124.806 120.570 -0.125 0.000 2.355 71 I HA 0.334 4.504 4.170 0.001 0.000 0.288 71 I C -0.752 175.257 176.117 -0.180 0.000 0.999 71 I CA -0.426 60.842 61.300 -0.054 0.000 1.163 71 I CB 0.904 38.877 38.000 -0.046 0.000 1.316 71 I HN 0.286 nan 8.210 nan 0.000 0.454 72 F N 3.903 123.851 119.950 -0.004 0.000 2.450 72 F HA 0.863 5.390 4.527 0.001 0.000 0.332 72 F C 0.873 176.672 175.800 -0.001 0.000 1.093 72 F CA -0.314 57.685 58.000 -0.001 0.000 1.003 72 F CB 1.975 40.971 39.000 -0.007 0.000 1.151 72 F HN 0.576 nan 8.300 nan 0.000 0.474 73 G N 0.333 109.230 108.800 0.161 0.000 2.336 73 G HA2 0.429 4.389 3.960 0.001 0.000 0.286 73 G HA3 0.429 4.389 3.960 0.001 0.000 0.286 73 G C -1.451 173.487 174.900 0.064 0.000 1.269 73 G CA -0.464 44.693 45.100 0.096 0.000 0.873 73 G HN 0.737 nan 8.290 nan 0.000 0.494 74 T N -1.327 113.254 114.554 0.044 0.000 2.823 74 T HA 0.760 5.110 4.350 0.001 0.000 0.279 74 T C -0.629 174.086 174.700 0.026 0.000 0.998 74 T CA -0.650 61.469 62.100 0.033 0.000 0.994 74 T CB 1.616 70.501 68.868 0.029 0.000 0.960 74 T HN 0.773 nan 8.240 nan 0.000 0.448 75 L N 2.853 124.090 121.223 0.023 0.000 2.409 75 L HA 0.414 4.755 4.340 0.001 0.000 0.272 75 L C 0.006 176.889 176.870 0.021 0.000 0.980 75 L CA -0.725 54.130 54.840 0.024 0.000 0.826 75 L CB 2.066 44.141 42.059 0.026 0.000 1.268 75 L HN 1.096 nan 8.230 nan 0.000 0.407 76 S N 2.880 118.595 115.700 0.024 0.000 3.549 76 S HA -0.220 4.250 4.470 0.001 0.000 0.366 76 S C 1.122 175.730 174.600 0.013 0.000 1.012 76 S CA 1.065 59.278 58.200 0.021 0.000 1.141 76 S CB -1.283 61.930 63.200 0.022 0.000 0.910 76 S HN 1.357 nan 8.310 nan 0.000 0.471 77 G N -0.435 108.374 108.800 0.015 0.000 2.184 77 G HA2 -0.331 3.630 3.960 0.001 0.000 0.264 77 G HA3 -0.331 3.630 3.960 0.001 0.000 0.264 77 G C -0.000 174.906 174.900 0.010 0.000 0.975 77 G CA 0.547 45.654 45.100 0.012 0.000 0.642 77 G HN 0.627 nan 8.290 nan 0.000 0.536 78 R N 0.120 120.626 120.500 0.010 0.000 2.732 78 R HA 0.496 4.836 4.340 0.001 0.000 0.278 78 R C 0.135 176.446 176.300 0.019 0.000 0.976 78 R CA -0.833 55.273 56.100 0.009 0.000 0.963 78 R CB 0.966 31.265 30.300 -0.001 0.000 1.150 78 R HN 0.234 nan 8.270 nan 0.000 0.478 79 K N 1.745 122.161 120.400 0.026 0.000 2.297 79 K HA 0.290 4.611 4.320 0.001 0.000 0.286 79 K C 0.261 176.882 176.600 0.035 0.000 1.053 79 K CA -0.355 55.958 56.287 0.043 0.000 0.940 79 K CB 1.025 33.559 32.500 0.058 0.000 1.019 79 K HN 0.441 nan 8.250 nan 0.000 0.475 80 V N -0.545 119.387 119.914 0.029 0.000 3.102 80 V HA 0.632 4.753 4.120 0.001 0.000 0.312 80 V C -0.849 175.188 176.094 -0.094 0.000 1.135 80 V CA -1.039 61.251 62.300 -0.016 0.000 1.022 80 V CB 2.009 33.820 31.823 -0.020 0.000 1.056 80 V HN 0.446 nan 8.190 nan 0.000 0.436 81 V N 2.940 122.736 119.914 -0.198 0.000 2.487 81 V HA 0.718 4.838 4.120 0.001 0.000 0.298 81 V C -0.624 175.302 176.094 -0.281 0.000 1.028 81 V CA -0.264 61.742 62.300 -0.489 0.000 0.860 81 V CB 1.801 33.181 31.823 -0.738 0.000 0.991 81 V HN 0.928 nan 8.190 nan 0.000 0.427 82 V N 7.927 127.687 119.914 -0.256 0.000 2.472 82 V HA 0.468 4.589 4.120 0.001 0.000 0.290 82 V C 0.201 176.235 176.094 -0.100 0.000 1.037 82 V CA -0.446 61.780 62.300 -0.123 0.000 0.908 82 V CB 1.649 33.426 31.823 -0.076 0.000 0.985 82 V HN 0.946 nan 8.190 nan 0.000 0.454 83 M N 5.219 124.805 119.600 -0.023 0.000 2.066 83 M HA 0.407 4.887 4.480 0.001 0.000 0.340 83 M C -0.438 175.898 176.300 0.059 0.000 1.053 83 M CA -0.253 55.088 55.300 0.068 0.000 0.983 83 M CB 0.704 33.364 32.600 0.100 0.000 1.520 83 M HN 0.800 nan 8.290 nan 0.000 0.428 84 Q N 4.907 124.737 119.800 0.049 0.000 2.394 84 Q HA 0.591 4.931 4.340 0.001 0.000 0.259 84 Q C -0.859 175.090 176.000 -0.086 0.000 1.021 84 Q CA -0.227 55.551 55.803 -0.042 0.000 0.805 84 Q CB 1.349 30.031 28.738 -0.093 0.000 1.226 84 Q HN 1.030 nan 8.270 nan 0.000 0.476 85 G N 3.598 112.354 108.800 -0.073 0.000 3.353 85 G HA2 -0.119 3.841 3.960 0.001 0.000 0.682 85 G HA3 -0.119 3.841 3.960 0.001 0.000 0.682 85 G C -1.188 173.565 174.900 -0.245 0.000 1.192 85 G CA -0.832 44.183 45.100 -0.140 0.000 1.111 85 G HN 0.626 nan 8.290 nan 0.000 0.493 86 R N 0.176 120.430 120.500 -0.410 0.000 2.674 86 R HA 0.796 5.136 4.340 0.001 0.000 0.266 86 R C -0.647 175.085 176.300 -0.948 0.000 1.016 86 R CA -0.801 54.967 56.100 -0.552 0.000 1.062 86 R CB 0.931 30.946 30.300 -0.474 0.000 1.142 86 R HN 0.325 nan 8.270 nan 0.000 0.517 87 F N 1.834 121.474 119.950 -0.516 0.000 2.434 87 F HA 0.323 4.850 4.527 0.001 0.000 0.355 87 F C -0.007 175.559 175.800 -0.390 0.000 1.115 87 F CA -0.730 56.925 58.000 -0.575 0.000 1.010 87 F CB 1.006 39.561 39.000 -0.742 0.000 1.234 87 F HN 0.225 nan 8.300 nan 0.000 0.439 88 H N 4.235 123.334 119.070 0.048 0.000 2.463 88 H HA 0.302 4.858 4.556 0.001 0.000 0.332 88 H C 1.060 176.271 175.328 -0.194 0.000 1.127 88 H CA -0.735 55.169 56.048 -0.240 0.000 1.238 88 H CB 1.728 30.980 29.762 -0.850 0.000 1.478 88 H HN 0.530 nan 8.280 nan 0.000 0.499 89 M N 1.936 121.531 119.600 -0.008 0.000 2.213 89 M HA -0.163 4.318 4.480 0.001 0.000 0.263 89 M C 1.773 178.071 176.300 -0.004 0.000 1.062 89 M CA 1.330 56.650 55.300 0.033 0.000 1.105 89 M CB -0.993 31.657 32.600 0.083 0.000 1.385 89 M HN 0.668 nan 8.290 nan 0.000 0.417 90 Y N 0.168 120.541 120.300 0.120 0.000 2.497 90 Y HA 0.029 4.579 4.550 0.001 0.000 0.292 90 Y C 1.685 177.594 175.900 0.015 0.000 1.137 90 Y CA 0.433 58.560 58.100 0.046 0.000 1.285 90 Y CB -1.230 37.239 38.460 0.014 0.000 0.991 90 Y HN 0.156 nan 8.280 nan 0.000 0.556 91 E N 0.661 120.832 120.200 -0.049 0.000 2.427 91 E HA 0.092 4.443 4.350 0.001 0.000 0.196 91 E C 1.802 178.249 176.600 -0.255 0.000 1.028 91 E CA 0.832 57.178 56.400 -0.089 0.000 0.864 91 E CB -0.188 29.390 29.700 -0.204 0.000 0.813 91 E HN 0.726 nan 8.360 nan 0.000 0.514 92 G N 0.607 109.297 108.800 -0.182 0.000 2.176 92 G HA2 -0.259 3.701 3.960 0.001 0.000 0.232 92 G HA3 -0.259 3.701 3.960 0.001 0.000 0.232 92 G C -0.092 174.704 174.900 -0.174 0.000 0.986 92 G CA -0.113 44.888 45.100 -0.165 0.000 0.643 92 G HN 0.151 nan 8.290 nan 0.000 0.522 93 Y N 2.360 122.656 120.300 -0.007 0.000 2.578 93 Y HA 0.386 4.937 4.550 0.001 0.000 0.339 93 Y C 1.583 177.452 175.900 -0.051 0.000 1.231 93 Y CA 0.168 58.251 58.100 -0.029 0.000 1.461 93 Y CB 0.540 38.990 38.460 -0.016 0.000 1.323 93 Y HN 0.433 nan 8.280 nan 0.000 0.590 94 S N 1.251 117.010 115.700 0.099 0.000 2.614 94 S HA 0.138 4.608 4.470 0.001 0.000 0.265 94 S C 0.943 175.530 174.600 -0.022 0.000 1.303 94 S CA -0.766 57.442 58.200 0.012 0.000 1.000 94 S CB 0.760 63.947 63.200 -0.022 0.000 0.935 94 S HN 0.682 nan 8.310 nan 0.000 0.551 95 N N 1.558 120.236 118.700 -0.036 0.000 2.094 95 N HA -0.134 4.607 4.740 0.001 0.000 0.191 95 N C 1.122 176.563 175.510 -0.116 0.000 1.023 95 N CA 1.641 54.655 53.050 -0.059 0.000 0.857 95 N CB -0.658 37.798 38.487 -0.052 0.000 1.013 95 N HN 0.674 nan 8.380 nan 0.000 0.426 96 D N -0.077 120.248 120.400 -0.125 0.000 2.144 96 D HA -0.051 4.589 4.640 0.001 0.000 0.200 96 D C 1.551 177.700 176.300 -0.252 0.000 0.978 96 D CA 0.984 54.881 54.000 -0.171 0.000 0.833 96 D CB -0.175 40.542 40.800 -0.139 0.000 0.961 96 D HN 0.226 nan 8.370 nan 0.000 0.470 97 T N 0.917 115.316 114.554 -0.258 0.000 2.708 97 T HA -0.102 4.248 4.350 0.001 0.000 0.266 97 T C 2.272 176.634 174.700 -0.565 0.000 1.037 97 T CA 0.755 62.595 62.100 -0.433 0.000 1.146 97 T CB -0.217 68.442 68.868 -0.348 0.000 0.865 97 T HN -0.037 nan 8.240 nan 0.000 0.435 98 V N 1.486 121.186 119.914 -0.357 0.000 2.427 98 V HA -0.113 4.008 4.120 0.001 0.000 0.248 98 V C 2.776 178.705 176.094 -0.276 0.000 1.051 98 V CA 1.635 63.764 62.300 -0.285 0.000 1.048 98 V CB -1.041 30.714 31.823 -0.114 0.000 0.666 98 V HN 0.518 nan 8.190 nan 0.000 0.456 99 A N -0.516 122.144 122.820 -0.265 0.000 2.016 99 A HA -0.062 4.259 4.320 0.001 0.000 0.217 99 A C 2.170 179.560 177.584 -0.324 0.000 1.162 99 A CA 1.388 53.267 52.037 -0.262 0.000 0.662 99 A CB -0.405 18.445 19.000 -0.250 0.000 0.812 99 A HN 0.490 nan 8.150 nan 0.000 0.450 100 L N 0.184 121.175 121.223 -0.387 0.000 2.012 100 L HA -0.085 4.255 4.340 0.001 0.000 0.210 100 L C -0.778 175.880 176.870 -0.353 0.000 1.073 100 L CA 1.942 56.545 54.840 -0.395 0.000 0.748 100 L CB -0.736 41.054 42.059 -0.448 0.000 0.891 100 L HN 0.198 nan 8.230 nan 0.000 0.431 101 P HA -0.173 nan 4.420 nan 0.000 0.216 101 P C 1.782 179.035 177.300 -0.079 0.000 1.150 101 P CA 1.364 64.335 63.100 -0.214 0.000 0.837 101 P CB -0.109 31.462 31.700 -0.214 0.000 0.786 102 I N -0.622 119.869 120.570 -0.131 0.000 2.252 102 I HA -0.154 4.016 4.170 0.001 0.000 0.245 102 I C 2.313 178.368 176.117 -0.102 0.000 1.102 102 I CA 1.504 62.748 61.300 -0.093 0.000 1.385 102 I CB -1.398 36.536 38.000 -0.110 0.000 1.064 102 I HN -0.006 nan 8.210 nan 0.000 0.414 103 R N 0.198 120.573 120.500 -0.209 0.000 2.092 103 R HA -0.085 4.256 4.340 0.001 0.000 0.231 103 R C 2.402 178.677 176.300 -0.041 0.000 1.119 103 R CA 0.882 56.820 56.100 -0.270 0.000 0.970 103 R CB -0.300 29.522 30.300 -0.796 0.000 0.864 103 R HN 0.183 nan 8.270 nan 0.000 0.440 104 V N 1.300 121.199 119.914 -0.025 0.000 2.287 104 V HA -0.312 3.808 4.120 0.001 0.000 0.248 104 V C 2.337 178.489 176.094 0.098 0.000 1.053 104 V CA 1.844 64.189 62.300 0.074 0.000 1.027 104 V CB -0.364 31.546 31.823 0.144 0.000 0.646 104 V HN 0.349 nan 8.190 nan 0.000 0.447 105 M N -0.450 119.196 119.600 0.078 0.000 2.106 105 M HA -0.269 4.212 4.480 0.001 0.000 0.259 105 M C 2.318 178.663 176.300 0.075 0.000 1.068 105 M CA 2.274 57.619 55.300 0.074 0.000 1.100 105 M CB -0.458 32.165 32.600 0.038 0.000 1.351 105 M HN 0.230 nan 8.290 nan 0.000 0.404 106 K N 0.808 121.252 120.400 0.073 0.000 2.032 106 K HA -0.158 4.163 4.320 0.001 0.000 0.209 106 K C 1.491 178.154 176.600 0.105 0.000 1.048 106 K CA 1.573 57.918 56.287 0.096 0.000 0.927 106 K CB -0.472 32.115 32.500 0.145 0.000 0.712 106 K HN 0.128 nan 8.250 nan 0.000 0.441 107 L N 0.588 121.884 121.223 0.123 0.000 2.201 107 L HA 0.013 4.353 4.340 0.001 0.000 0.212 107 L C 1.902 178.814 176.870 0.070 0.000 1.105 107 L CA 1.307 56.198 54.840 0.085 0.000 0.775 107 L CB -0.362 41.734 42.059 0.062 0.000 0.913 107 L HN 0.207 nan 8.230 nan 0.000 0.440 108 L N -1.390 119.888 121.223 0.092 0.000 2.395 108 L HA 0.117 4.457 4.340 0.001 0.000 0.218 108 L C 1.490 178.418 176.870 0.096 0.000 1.130 108 L CA 0.803 55.708 54.840 0.109 0.000 0.826 108 L CB -0.391 41.774 42.059 0.177 0.000 0.941 108 L HN 0.485 nan 8.230 nan 0.000 0.451 109 G N -0.811 108.035 108.800 0.077 0.000 2.183 109 G HA2 -0.193 3.767 3.960 0.001 0.000 0.168 109 G HA3 -0.193 3.767 3.960 0.001 0.000 0.168 109 G C 0.122 175.052 174.900 0.050 0.000 1.008 109 G CA -0.344 44.792 45.100 0.059 0.000 0.677 109 G HN -0.009 nan 8.290 nan 0.000 0.498 110 V N 0.876 120.821 119.914 0.053 0.000 2.540 110 V HA 0.275 4.395 4.120 0.001 0.000 0.297 110 V C 1.489 177.597 176.094 0.024 0.000 1.024 110 V CA 1.266 63.587 62.300 0.035 0.000 1.105 110 V CB 1.380 33.221 31.823 0.030 0.000 0.938 110 V HN 0.338 nan 8.190 nan 0.000 0.482 111 K N 4.026 124.434 120.400 0.013 0.000 2.313 111 K HA 0.447 4.767 4.320 0.001 0.000 0.197 111 K C 0.009 176.607 176.600 -0.004 0.000 1.061 111 K CA 0.598 56.887 56.287 0.005 0.000 0.980 111 K CB 0.449 32.949 32.500 -0.000 0.000 0.888 111 K HN 0.604 nan 8.250 nan 0.000 0.502 112 I N 1.289 121.855 120.570 -0.007 0.000 2.499 112 I HA 0.241 4.412 4.170 0.001 0.000 0.288 112 I C -1.577 174.538 176.117 -0.005 0.000 1.048 112 I CA -1.228 60.065 61.300 -0.012 0.000 1.062 112 I CB 2.178 40.159 38.000 -0.031 0.000 1.238 112 I HN -0.154 nan 8.210 nan 0.000 0.426 113 L N 7.469 128.695 121.223 0.004 0.000 2.282 113 L HA 0.606 4.946 4.340 0.001 0.000 0.288 113 L C -0.865 176.031 176.870 0.044 0.000 1.033 113 L CA 0.002 54.852 54.840 0.016 0.000 0.807 113 L CB 1.180 43.241 42.059 0.003 0.000 1.209 113 L HN 0.525 nan 8.230 nan 0.000 0.423 114 M N 5.672 125.311 119.600 0.066 0.000 2.227 114 M HA 0.579 5.059 4.480 0.001 0.000 0.335 114 M C -1.197 175.229 176.300 0.210 0.000 1.053 114 M CA -0.681 54.692 55.300 0.121 0.000 0.973 114 M CB 1.935 34.554 32.600 0.032 0.000 1.623 114 M HN 0.288 nan 8.290 nan 0.000 0.434 115 V N 1.884 121.902 119.914 0.174 0.000 2.656 115 V HA 0.656 4.776 4.120 0.001 0.000 0.307 115 V C -0.334 175.846 176.094 0.143 0.000 1.051 115 V CA -0.698 61.679 62.300 0.129 0.000 0.893 115 V CB 2.118 33.954 31.823 0.021 0.000 0.999 115 V HN 0.954 nan 8.190 nan 0.000 0.426 116 S N 3.224 118.967 115.700 0.072 0.000 2.568 116 S HA 0.908 5.379 4.470 0.001 0.000 0.302 116 S C -0.771 173.828 174.600 -0.003 0.000 1.082 116 S CA -0.742 57.455 58.200 -0.006 0.000 1.009 116 S CB 2.230 65.309 63.200 -0.202 0.000 1.069 116 S HN 1.037 nan 8.310 nan 0.000 0.500 117 N N -0.033 118.680 118.700 0.021 0.000 2.853 117 N HA 0.712 5.452 4.740 0.001 0.000 0.258 117 N C -1.377 174.195 175.510 0.103 0.000 1.444 117 N CA -0.926 52.163 53.050 0.065 0.000 0.837 117 N CB 1.111 39.643 38.487 0.074 0.000 1.489 117 N HN 0.914 nan 8.380 nan 0.000 0.529 118 A N -0.582 122.309 122.820 0.118 0.000 2.312 118 A HA 0.927 5.248 4.320 0.001 0.000 0.326 118 A C -0.555 177.116 177.584 0.144 0.000 1.172 118 A CA -0.169 51.938 52.037 0.117 0.000 0.821 118 A CB 0.385 19.441 19.000 0.092 0.000 1.166 118 A HN 1.136 nan 8.150 nan 0.000 0.493 119 A N 0.864 123.756 122.820 0.119 0.000 2.587 119 A HA 0.807 5.128 4.320 0.001 0.000 0.293 119 A C 0.088 177.684 177.584 0.021 0.000 1.087 119 A CA -0.103 51.991 52.037 0.094 0.000 0.692 119 A CB 1.108 20.197 19.000 0.148 0.000 1.291 119 A HN 1.883 nan 8.150 nan 0.000 0.407 120 G N -0.141 108.646 108.800 -0.022 0.000 2.372 120 G HA2 0.513 4.474 3.960 0.001 0.000 0.283 120 G HA3 0.513 4.474 3.960 0.001 0.000 0.283 120 G C 0.352 175.218 174.900 -0.056 0.000 1.177 120 G CA 0.233 45.299 45.100 -0.056 0.000 0.842 120 G HN 1.288 nan 8.290 nan 0.000 0.503 121 G N 1.105 109.869 108.800 -0.059 0.000 2.351 121 G HA2 0.398 4.359 3.960 0.001 0.000 0.287 121 G HA3 0.398 4.359 3.960 0.001 0.000 0.287 121 G C 0.806 175.670 174.900 -0.060 0.000 1.159 121 G CA -0.491 44.571 45.100 -0.062 0.000 0.929 121 G HN 0.529 nan 8.290 nan 0.000 0.435 122 L N 2.534 123.725 121.223 -0.055 0.000 2.189 122 L HA 0.118 4.459 4.340 0.001 0.000 0.199 122 L C 1.600 178.448 176.870 -0.037 0.000 1.074 122 L CA -0.184 54.629 54.840 -0.045 0.000 0.783 122 L CB -0.276 41.758 42.059 -0.042 0.000 0.955 122 L HN 0.446 nan 8.230 nan 0.000 0.460 123 N N 1.636 120.314 118.700 -0.036 0.000 2.301 123 N HA -0.123 4.618 4.740 0.001 0.000 0.267 123 N C 0.692 176.180 175.510 -0.035 0.000 1.304 123 N CA 0.290 53.323 53.050 -0.028 0.000 0.851 123 N CB 0.721 39.191 38.487 -0.028 0.000 1.070 123 N HN 0.100 nan 8.380 nan 0.000 0.483 124 R N 1.716 122.204 120.500 -0.020 0.000 2.316 124 R HA -0.052 4.288 4.340 0.001 0.000 0.202 124 R C 1.487 177.779 176.300 -0.013 0.000 1.029 124 R CA 0.570 56.659 56.100 -0.019 0.000 1.018 124 R CB -0.504 29.790 30.300 -0.010 0.000 0.888 124 R HN 0.674 nan 8.270 nan 0.000 0.471 125 S N -0.529 115.167 115.700 -0.006 0.000 2.593 125 S HA 0.127 4.598 4.470 0.001 0.000 0.217 125 S C 0.931 175.523 174.600 -0.013 0.000 0.966 125 S CA -0.280 57.931 58.200 0.019 0.000 0.914 125 S CB -0.037 63.204 63.200 0.068 0.000 0.776 125 S HN 0.071 nan 8.310 nan 0.000 0.523 126 L N 1.710 122.879 121.223 -0.091 0.000 2.395 126 L HA 0.477 4.817 4.340 0.001 0.000 0.269 126 L C 0.179 176.988 176.870 -0.102 0.000 1.133 126 L CA -0.399 54.333 54.840 -0.182 0.000 0.812 126 L CB 0.892 42.825 42.059 -0.211 0.000 1.125 126 L HN 0.119 nan 8.230 nan 0.000 0.452 127 K N 2.432 122.772 120.400 -0.101 0.000 2.328 127 K HA 0.520 4.840 4.320 0.001 0.000 0.246 127 K C -0.997 175.554 176.600 -0.082 0.000 0.955 127 K CA -1.018 55.228 56.287 -0.068 0.000 0.817 127 K CB 2.124 34.600 32.500 -0.040 0.000 1.208 127 K HN 0.377 nan 8.250 nan 0.000 0.432 128 L N 1.574 122.754 121.223 -0.071 0.000 2.615 128 L HA -0.112 4.228 4.340 0.001 0.000 0.284 128 L C 1.268 178.081 176.870 -0.095 0.000 1.237 128 L CA 1.300 56.096 54.840 -0.073 0.000 0.905 128 L CB -0.267 41.756 42.059 -0.061 0.000 1.149 128 L HN 1.156 nan 8.230 nan 0.000 0.499 129 G N 1.827 110.564 108.800 -0.106 0.000 2.176 129 G HA2 -0.223 3.738 3.960 0.001 0.000 0.253 129 G HA3 -0.223 3.738 3.960 0.001 0.000 0.253 129 G C 0.098 174.803 174.900 -0.325 0.000 0.979 129 G CA -0.125 44.869 45.100 -0.176 0.000 0.641 129 G HN 0.631 nan 8.290 nan 0.000 0.530 130 D N -0.279 119.993 120.400 -0.214 0.000 2.357 130 D HA 0.513 5.154 4.640 0.001 0.000 0.242 130 D C 0.446 176.676 176.300 -0.116 0.000 1.153 130 D CA 0.190 54.068 54.000 -0.202 0.000 0.918 130 D CB 0.288 41.013 40.800 -0.125 0.000 1.181 130 D HN 0.194 nan 8.370 nan 0.000 0.435 131 F N 0.322 120.390 119.950 0.196 0.000 2.411 131 F HA 0.336 4.864 4.527 0.001 0.000 0.352 131 F C 0.124 176.097 175.800 0.289 0.000 1.123 131 F CA -0.971 57.193 58.000 0.274 0.000 1.044 131 F CB 1.359 40.593 39.000 0.390 0.000 1.135 131 F HN -0.151 nan 8.300 nan 0.000 0.461 132 V N 5.802 125.960 119.914 0.406 0.000 2.304 132 V HA 0.268 4.389 4.120 0.001 0.000 0.278 132 V C 0.256 176.476 176.094 0.212 0.000 1.018 132 V CA -0.725 61.740 62.300 0.276 0.000 0.814 132 V CB 1.053 32.964 31.823 0.148 0.000 1.021 132 V HN 0.588 nan 8.190 nan 0.000 0.440 133 I N 5.493 126.203 120.570 0.233 0.000 2.618 133 I HA 0.084 4.255 4.170 0.001 0.000 0.284 133 I C 0.275 176.362 176.117 -0.051 0.000 1.146 133 I CA 0.117 61.457 61.300 0.067 0.000 1.425 133 I CB 0.549 38.668 38.000 0.199 0.000 1.383 133 I HN 0.375 nan 8.210 nan 0.000 0.562 134 L N 7.888 128.964 121.223 -0.246 0.000 2.360 134 L HA 0.161 4.501 4.340 0.001 0.000 0.276 134 L C 1.247 177.849 176.870 -0.446 0.000 1.121 134 L CA -0.186 54.395 54.840 -0.431 0.000 0.845 134 L CB 0.234 41.793 42.059 -0.833 0.000 1.143 134 L HN 0.739 nan 8.230 nan 0.000 0.452 135 K N -0.030 120.210 120.400 -0.267 0.000 2.360 135 K HA 0.272 4.592 4.320 0.001 0.000 0.196 135 K C -0.196 176.380 176.600 -0.039 0.000 1.049 135 K CA -0.164 56.074 56.287 -0.082 0.000 1.049 135 K CB 0.839 33.351 32.500 0.020 0.000 0.881 135 K HN 0.521 nan 8.250 nan 0.000 0.542 136 D N 0.026 120.303 120.400 -0.205 0.000 2.764 136 D HA 0.170 4.810 4.640 0.001 0.000 0.293 136 D C -1.683 174.611 176.300 -0.010 0.000 1.287 136 D CA -0.522 53.467 54.000 -0.019 0.000 0.768 136 D CB 1.250 42.063 40.800 0.021 0.000 1.288 136 D HN 0.320 nan 8.370 nan 0.000 0.426 137 H N -0.970 118.210 119.070 0.182 0.000 2.985 137 H HA 0.678 5.234 4.556 0.001 0.000 0.360 137 H C -0.965 174.474 175.328 0.186 0.000 1.221 137 H CA -0.961 55.202 56.048 0.193 0.000 1.121 137 H CB 1.409 31.330 29.762 0.264 0.000 1.854 137 H HN 0.253 nan 8.280 nan 0.000 0.551 138 I N 2.271 123.108 120.570 0.444 0.000 2.411 138 I HA 0.102 4.272 4.170 0.001 0.000 0.284 138 I C -1.105 175.234 176.117 0.372 0.000 1.012 138 I CA -0.611 60.903 61.300 0.357 0.000 1.119 138 I CB 1.873 39.989 38.000 0.194 0.000 1.261 138 I HN 0.576 nan 8.210 nan 0.000 0.448 139 Y N 7.237 127.667 120.300 0.217 0.000 2.821 139 Y HA 0.291 4.841 4.550 0.001 0.000 0.331 139 Y C 1.019 176.963 175.900 0.073 0.000 1.251 139 Y CA -0.671 57.479 58.100 0.083 0.000 1.494 139 Y CB 0.552 39.042 38.460 0.050 0.000 1.493 139 Y HN 0.655 nan 8.280 nan 0.000 0.496 140 L N 4.538 125.857 121.223 0.161 0.000 2.013 140 L HA -0.196 4.144 4.340 0.001 0.000 0.212 140 L C -0.658 176.158 176.870 -0.090 0.000 1.073 140 L CA 1.360 56.220 54.840 0.034 0.000 0.753 140 L CB -1.734 40.352 42.059 0.045 0.000 0.890 140 L HN 0.462 nan 8.230 nan 0.000 0.432 141 P HA -0.142 nan 4.420 nan 0.000 0.215 141 P C 1.579 178.599 177.300 -0.467 0.000 1.153 141 P CA 1.751 64.710 63.100 -0.236 0.000 0.853 141 P CB -0.214 31.398 31.700 -0.148 0.000 0.788 142 G N -0.106 108.066 108.800 -1.045 0.000 2.418 142 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 142 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 142 G C 1.467 176.173 174.900 -0.323 0.000 1.158 142 G CA 0.519 45.053 45.100 -0.944 0.000 0.771 142 G HN 0.228 nan 8.290 nan 0.000 0.545 143 L N 0.675 121.781 121.223 -0.194 0.000 2.201 143 L HA 0.060 4.401 4.340 0.001 0.000 0.212 143 L C 2.599 179.430 176.870 -0.065 0.000 1.105 143 L CA 0.746 55.549 54.840 -0.061 0.000 0.775 143 L CB -0.217 41.838 42.059 -0.006 0.000 0.913 143 L HN 0.319 nan 8.230 nan 0.000 0.440 144 G N -1.111 107.629 108.800 -0.099 0.000 3.448 144 G HA2 0.235 4.195 3.960 0.001 0.000 0.261 144 G HA3 0.235 4.195 3.960 0.001 0.000 0.261 144 G C 0.727 175.585 174.900 -0.071 0.000 1.173 144 G CA -0.326 44.733 45.100 -0.069 0.000 0.835 144 G HN 0.197 nan 8.290 nan 0.000 0.534 145 L N -0.464 120.710 121.223 -0.082 0.000 4.800 145 L HA -0.136 4.205 4.340 0.001 0.000 0.412 145 L C 0.114 176.939 176.870 -0.076 0.000 1.063 145 L CA 0.258 55.061 54.840 -0.062 0.000 1.114 145 L CB -1.832 40.207 42.059 -0.034 0.000 2.089 145 L HN 0.347 nan 8.230 nan 0.000 0.686 146 N N 0.319 118.945 118.700 -0.123 0.000 2.458 146 N HA 0.160 4.901 4.740 0.001 0.000 0.274 146 N C 0.222 175.629 175.510 -0.172 0.000 1.242 146 N CA -0.142 52.840 53.050 -0.114 0.000 0.904 146 N CB 0.156 38.591 38.487 -0.086 0.000 1.206 146 N HN 0.370 nan 8.380 nan 0.000 0.510 147 N N 1.468 120.061 118.700 -0.179 0.000 2.513 147 N HA 0.046 4.786 4.740 0.001 0.000 0.268 147 N C 1.272 176.804 175.510 0.036 0.000 1.180 147 N CA -0.103 52.879 53.050 -0.114 0.000 0.948 147 N CB 1.166 39.627 38.487 -0.043 0.000 1.083 147 N HN 0.218 nan 8.380 nan 0.000 0.455 148 I N 3.690 124.357 120.570 0.161 0.000 2.530 148 I HA -0.225 3.946 4.170 0.001 0.000 0.257 148 I C 1.316 177.419 176.117 -0.022 0.000 1.179 148 I CA 1.121 62.459 61.300 0.063 0.000 1.440 148 I CB 0.260 38.297 38.000 0.062 0.000 1.087 148 I HN 0.591 nan 8.210 nan 0.000 0.440 149 L N 0.141 121.351 121.223 -0.022 0.000 2.591 149 L HA 0.104 4.444 4.340 0.001 0.000 0.228 149 L C 0.622 177.446 176.870 -0.077 0.000 1.133 149 L CA -0.402 54.378 54.840 -0.100 0.000 0.880 149 L CB -0.010 41.967 42.059 -0.136 0.000 1.033 149 L HN -0.084 nan 8.230 nan 0.000 0.450 150 V N 0.991 120.880 119.914 -0.042 0.000 2.673 150 V HA 0.425 4.546 4.120 0.001 0.000 0.303 150 V C 0.869 176.935 176.094 -0.047 0.000 1.046 150 V CA 0.688 62.965 62.300 -0.037 0.000 1.126 150 V CB 0.144 31.950 31.823 -0.028 0.000 0.934 150 V HN 0.530 nan 8.190 nan 0.000 0.487 151 G N 5.636 114.411 108.800 -0.043 0.000 2.408 151 G HA2 0.021 3.982 3.960 0.001 0.000 0.682 151 G HA3 0.021 3.982 3.960 0.001 0.000 0.682 151 G C -3.076 171.794 174.900 -0.049 0.000 1.303 151 G CA -0.995 44.080 45.100 -0.042 0.000 0.966 151 G HN 0.681 nan 8.290 nan 0.000 0.560 152 P HA 0.225 nan 4.420 nan 0.000 0.264 152 P C 0.055 177.328 177.300 -0.044 0.000 1.183 152 P CA -0.044 63.034 63.100 -0.038 0.000 0.763 152 P CB 0.363 32.050 31.700 -0.022 0.000 0.807 153 N N 2.562 121.232 118.700 -0.050 0.000 2.497 153 N HA -0.005 4.735 4.740 0.001 0.000 0.271 153 N C -0.320 175.212 175.510 0.036 0.000 1.142 153 N CA -0.064 52.969 53.050 -0.028 0.000 0.965 153 N CB 0.246 38.707 38.487 -0.042 0.000 1.077 153 N HN 0.152 nan 8.380 nan 0.000 0.462 154 Q N 2.259 122.119 119.800 0.100 0.000 2.423 154 Q HA 0.016 4.356 4.340 0.001 0.000 0.235 154 Q C 0.265 176.401 176.000 0.226 0.000 1.100 154 Q CA 0.087 56.003 55.803 0.188 0.000 0.908 154 Q CB 0.787 29.709 28.738 0.308 0.000 1.312 154 Q HN 0.767 nan 8.270 nan 0.000 0.497 155 E N 2.014 122.272 120.200 0.095 0.000 2.274 155 E HA -0.106 4.245 4.350 0.001 0.000 0.194 155 E C 1.287 177.875 176.600 -0.019 0.000 0.996 155 E CA 0.732 57.158 56.400 0.043 0.000 0.840 155 E CB 0.361 30.063 29.700 0.004 0.000 0.772 155 E HN 0.656 nan 8.360 nan 0.000 0.491 156 A N 0.012 122.780 122.820 -0.087 0.000 2.019 156 A HA -0.140 4.180 4.320 0.001 0.000 0.219 156 A C 1.551 178.915 177.584 -0.367 0.000 1.164 156 A CA 1.000 52.875 52.037 -0.270 0.000 0.644 156 A CB -0.433 18.313 19.000 -0.424 0.000 0.805 156 A HN 0.271 nan 8.150 nan 0.000 0.449 157 F N -1.200 118.750 119.950 -0.001 0.000 2.374 157 F HA 0.408 4.936 4.527 0.001 0.000 0.291 157 F C 1.506 177.185 175.800 -0.201 0.000 1.084 157 F CA 0.773 58.762 58.000 -0.018 0.000 1.413 157 F CB 0.022 39.080 39.000 0.097 0.000 1.099 157 F HN 0.376 nan 8.300 nan 0.000 0.534 158 G N -1.302 107.402 108.800 -0.161 0.000 2.428 158 G HA2 0.338 4.298 3.960 0.001 0.000 0.304 158 G HA3 0.338 4.298 3.960 0.001 0.000 0.304 158 G C -1.299 173.421 174.900 -0.301 0.000 1.303 158 G CA -0.601 44.134 45.100 -0.609 0.000 0.825 158 G HN -0.149 nan 8.290 nan 0.000 0.484 159 T N -1.090 113.325 114.554 -0.232 0.000 2.849 159 T HA 0.376 4.727 4.350 0.001 0.000 0.284 159 T C 1.752 176.504 174.700 0.086 0.000 1.004 159 T CA 0.043 62.134 62.100 -0.016 0.000 1.021 159 T CB 1.224 70.093 68.868 0.002 0.000 1.013 159 T HN 0.663 nan 8.240 nan 0.000 0.527 160 R N 1.314 121.775 120.500 -0.066 0.000 2.081 160 R HA 0.060 4.400 4.340 0.001 0.000 0.235 160 R C -0.098 175.943 176.300 -0.432 0.000 1.131 160 R CA 1.689 57.589 56.100 -0.333 0.000 0.960 160 R CB -0.283 29.631 30.300 -0.644 0.000 0.856 160 R HN 0.540 nan 8.270 nan 0.000 0.436 161 F N 2.612 122.617 119.950 0.092 0.000 2.453 161 F HA 0.430 4.958 4.527 0.002 0.000 0.358 161 F C -2.003 173.849 175.800 0.086 0.000 1.129 161 F CA -2.931 55.117 58.000 0.079 0.000 1.200 161 F CB 1.074 40.106 39.000 0.054 0.000 1.431 161 F HN 0.001 nan 8.300 nan 0.000 0.503 162 P HA 0.336 nan 4.420 nan 0.000 0.275 162 P C -0.464 176.927 177.300 0.151 0.000 1.227 162 P CA -0.222 62.988 63.100 0.183 0.000 0.781 162 P CB 1.445 33.276 31.700 0.218 0.000 0.906 163 A N 3.120 126.003 122.820 0.105 0.000 2.354 163 A HA 0.328 4.649 4.320 0.001 0.000 0.269 163 A C 0.726 178.343 177.584 0.055 0.000 1.109 163 A CA -0.494 51.588 52.037 0.075 0.000 0.800 163 A CB -0.095 18.936 19.000 0.052 0.000 1.045 163 A HN 0.636 nan 8.150 nan 0.000 0.489 164 L N 2.028 123.277 121.223 0.043 0.000 3.017 164 L HA 0.152 4.493 4.340 0.001 0.000 0.255 164 L C 1.021 177.879 176.870 -0.020 0.000 1.247 164 L CA -0.023 54.821 54.840 0.007 0.000 1.038 164 L CB 0.238 42.307 42.059 0.018 0.000 1.380 164 L HN 0.697 nan 8.230 nan 0.000 0.548 165 S N 0.932 116.632 115.700 -0.000 0.000 2.516 165 S HA 0.026 4.497 4.470 0.001 0.000 0.282 165 S C 1.073 175.669 174.600 -0.007 0.000 1.286 165 S CA 0.064 58.265 58.200 0.002 0.000 1.066 165 S CB 0.030 63.236 63.200 0.011 0.000 0.884 165 S HN 0.613 nan 8.310 nan 0.000 0.491 166 N N 2.467 121.169 118.700 0.004 0.000 2.735 166 N HA -0.224 4.516 4.740 0.001 0.000 0.248 166 N C 0.793 176.283 175.510 -0.034 0.000 1.083 166 N CA 0.968 54.023 53.050 0.009 0.000 0.703 166 N CB -1.348 37.145 38.487 0.010 0.000 1.005 166 N HN 0.700 nan 8.380 nan 0.000 0.550 167 A N -0.934 121.832 122.820 -0.091 0.000 1.940 167 A HA -0.101 4.220 4.320 0.001 0.000 0.219 167 A C 0.595 177.913 177.584 -0.444 0.000 1.176 167 A CA 1.358 53.228 52.037 -0.278 0.000 0.631 167 A CB -0.316 18.449 19.000 -0.390 0.000 0.814 167 A HN 0.442 nan 8.150 nan 0.000 0.446 168 Y N 0.657 120.954 120.300 -0.004 0.000 2.804 168 Y HA 0.354 4.905 4.550 0.000 0.000 0.330 168 Y C -0.049 175.873 175.900 0.037 0.000 1.092 168 Y CA -1.444 56.663 58.100 0.012 0.000 1.315 168 Y CB -0.153 38.306 38.460 -0.003 0.000 1.188 168 Y HN 0.278 nan 8.280 nan 0.000 0.512 169 D N 2.720 123.182 120.400 0.103 0.000 2.793 169 D HA -0.122 4.519 4.640 0.001 0.000 0.230 169 D C 1.497 177.860 176.300 0.104 0.000 1.139 169 D CA 0.430 54.476 54.000 0.076 0.000 0.838 169 D CB 0.857 41.684 40.800 0.046 0.000 1.149 169 D HN 0.673 nan 8.370 nan 0.000 0.526 170 R N 2.692 123.240 120.500 0.079 0.000 2.120 170 R HA -0.152 4.189 4.340 0.001 0.000 0.234 170 R C 0.829 177.164 176.300 0.058 0.000 1.123 170 R CA 1.128 57.275 56.100 0.078 0.000 0.975 170 R CB -0.144 30.191 30.300 0.059 0.000 0.866 170 R HN 0.393 nan 8.270 nan 0.000 0.446 171 D N 1.354 121.774 120.400 0.034 0.000 2.144 171 D HA -0.068 4.572 4.640 0.001 0.000 0.200 171 D C 2.139 178.433 176.300 -0.010 0.000 0.978 171 D CA 1.056 55.061 54.000 0.009 0.000 0.833 171 D CB -0.063 40.734 40.800 -0.004 0.000 0.961 171 D HN 0.270 nan 8.370 nan 0.000 0.470 172 L N 0.465 121.684 121.223 -0.005 0.000 2.093 172 L HA -0.079 4.262 4.340 0.001 0.000 0.208 172 L C 2.577 179.415 176.870 -0.053 0.000 1.085 172 L CA 0.869 55.663 54.840 -0.077 0.000 0.755 172 L CB -0.261 41.771 42.059 -0.045 0.000 0.904 172 L HN -0.057 nan 8.230 nan 0.000 0.435 173 R N 0.305 120.874 120.500 0.116 0.000 2.075 173 R HA -0.181 4.159 4.340 0.001 0.000 0.232 173 R C 2.320 178.689 176.300 0.115 0.000 1.126 173 R CA 1.241 57.459 56.100 0.196 0.000 0.963 173 R CB -0.274 30.150 30.300 0.207 0.000 0.858 173 R HN 0.279 nan 8.270 nan 0.000 0.435 174 K N 0.981 121.418 120.400 0.063 0.000 2.032 174 K HA -0.187 4.133 4.320 0.001 0.000 0.209 174 K C 2.106 178.718 176.600 0.019 0.000 1.048 174 K CA 1.277 57.589 56.287 0.043 0.000 0.927 174 K CB -0.139 32.375 32.500 0.023 0.000 0.712 174 K HN 0.026 nan 8.250 nan 0.000 0.441 175 L N 1.050 122.256 121.223 -0.028 0.000 2.017 175 L HA -0.089 4.252 4.340 0.001 0.000 0.208 175 L C 2.234 179.075 176.870 -0.048 0.000 1.073 175 L CA 2.164 56.967 54.840 -0.062 0.000 0.745 175 L CB -0.851 41.132 42.059 -0.125 0.000 0.894 175 L HN 0.231 nan 8.230 nan 0.000 0.432 176 A N -1.061 121.695 122.820 -0.106 0.000 1.940 176 A HA -0.164 4.157 4.320 0.001 0.000 0.219 176 A C 2.272 180.084 177.584 0.381 0.000 1.176 176 A CA 2.101 54.148 52.037 0.018 0.000 0.631 176 A CB -1.151 17.738 19.000 -0.186 0.000 0.814 176 A HN 0.339 nan 8.150 nan 0.000 0.446 177 V N -0.279 119.782 119.914 0.244 0.000 2.358 177 V HA -0.311 3.810 4.120 0.001 0.000 0.246 177 V C 2.631 178.754 176.094 0.048 0.000 1.047 177 V CA 2.238 64.641 62.300 0.170 0.000 1.035 177 V CB -0.892 31.003 31.823 0.120 0.000 0.658 177 V HN 0.643 nan 8.190 nan 0.000 0.452 178 Q N -0.573 119.248 119.800 0.034 0.000 2.096 178 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 178 Q C 2.334 178.315 176.000 -0.033 0.000 0.982 178 Q CA 1.879 57.675 55.803 -0.011 0.000 0.850 178 Q CB -0.276 28.457 28.738 -0.008 0.000 0.901 178 Q HN 0.548 nan 8.270 nan 0.000 0.422 179 V N 0.660 120.591 119.914 0.028 0.000 2.358 179 V HA -0.253 3.867 4.120 0.001 0.000 0.246 179 V C 2.228 178.218 176.094 -0.175 0.000 1.047 179 V CA 1.710 64.031 62.300 0.036 0.000 1.035 179 V CB -0.948 30.992 31.823 0.196 0.000 0.658 179 V HN 0.397 nan 8.190 nan 0.000 0.452 180 A N -0.385 122.232 122.820 -0.337 0.000 1.908 180 A HA -0.266 4.055 4.320 0.001 0.000 0.218 180 A C 2.190 179.212 177.584 -0.937 0.000 1.181 180 A CA 2.041 53.312 52.037 -1.277 0.000 0.627 180 A CB -0.477 17.864 19.000 -1.098 0.000 0.818 180 A HN 0.616 nan 8.150 nan 0.000 0.445 181 E N -0.540 119.398 120.200 -0.436 0.000 2.107 181 E HA -0.159 4.192 4.350 0.001 0.000 0.191 181 E C 1.933 178.403 176.600 -0.217 0.000 0.982 181 E CA 1.096 57.328 56.400 -0.280 0.000 0.809 181 E CB -0.117 29.491 29.700 -0.155 0.000 0.756 181 E HN 0.738 nan 8.360 nan 0.000 0.459 182 E N 0.433 120.522 120.200 -0.184 0.000 2.204 182 E HA -0.123 4.227 4.350 0.001 0.000 0.194 182 E C 0.810 177.348 176.600 -0.104 0.000 0.989 182 E CA 0.796 57.130 56.400 -0.109 0.000 0.824 182 E CB -0.016 29.644 29.700 -0.066 0.000 0.756 182 E HN 0.188 nan 8.360 nan 0.000 0.477 183 N N -0.939 117.651 118.700 -0.184 0.000 2.238 183 N HA 0.137 4.877 4.740 0.001 0.000 0.222 183 N C 0.354 175.840 175.510 -0.040 0.000 1.133 183 N CA 0.424 53.430 53.050 -0.073 0.000 0.854 183 N CB 1.575 40.087 38.487 0.042 0.000 1.041 183 N HN 0.164 nan 8.380 nan 0.000 0.510 184 G N 1.008 109.728 108.800 -0.133 0.000 2.148 184 G HA2 -0.298 3.662 3.960 0.001 0.000 0.254 184 G HA3 -0.298 3.662 3.960 0.001 0.000 0.254 184 G C 0.289 175.202 174.900 0.022 0.000 0.981 184 G CA 0.561 45.636 45.100 -0.042 0.000 0.670 184 G HN 0.509 nan 8.290 nan 0.000 0.528 185 F N -0.780 119.125 119.950 -0.076 0.000 2.791 185 F HA 0.608 5.135 4.527 0.001 0.000 0.308 185 F C 1.408 177.138 175.800 -0.117 0.000 1.138 185 F CA -0.244 57.703 58.000 -0.089 0.000 1.294 185 F CB -0.127 38.831 39.000 -0.071 0.000 0.975 185 F HN 0.061 nan 8.300 nan 0.000 0.512 186 G N 1.799 110.454 108.800 -0.242 0.000 2.448 186 G HA2 -0.325 3.635 3.960 0.001 0.000 0.219 186 G HA3 -0.325 3.635 3.960 0.001 0.000 0.219 186 G C 1.389 176.237 174.900 -0.087 0.000 1.127 186 G CA 1.009 45.991 45.100 -0.197 0.000 0.766 186 G HN 0.520 nan 8.290 nan 0.000 0.552 187 N N 0.915 119.586 118.700 -0.049 0.000 2.520 187 N HA -0.039 4.702 4.740 0.001 0.000 0.185 187 N C 1.736 177.227 175.510 -0.031 0.000 1.068 187 N CA 0.613 53.634 53.050 -0.049 0.000 0.911 187 N CB -0.449 38.022 38.487 -0.028 0.000 0.961 187 N HN 0.396 nan 8.380 nan 0.000 0.446 188 L N -0.180 121.062 121.223 0.032 0.000 2.567 188 L HA 0.249 4.590 4.340 0.001 0.000 0.225 188 L C 0.004 176.980 176.870 0.178 0.000 1.119 188 L CA -0.055 54.811 54.840 0.044 0.000 0.871 188 L CB 0.285 42.301 42.059 -0.073 0.000 1.036 188 L HN -0.063 nan 8.230 nan 0.000 0.459 189 V N 0.508 120.501 119.914 0.133 0.000 2.370 189 V HA 0.295 4.416 4.120 0.001 0.000 0.279 189 V C -0.114 176.039 176.094 0.099 0.000 1.029 189 V CA -0.538 61.913 62.300 0.251 0.000 0.870 189 V CB 1.037 32.975 31.823 0.191 0.000 0.984 189 V HN 0.185 nan 8.190 nan 0.000 0.451 190 H N 3.412 122.598 119.070 0.193 0.000 2.797 190 H HA 0.604 5.160 4.556 0.001 0.000 0.362 190 H C -1.060 174.364 175.328 0.161 0.000 1.183 190 H CA -0.956 55.176 56.048 0.140 0.000 1.197 190 H CB 2.493 32.317 29.762 0.103 0.000 1.835 190 H HN 0.547 nan 8.280 nan 0.000 0.567 191 Q N 0.354 120.300 119.800 0.243 0.000 2.365 191 Q HA 0.586 4.927 4.340 0.001 0.000 0.269 191 Q C -0.512 175.561 176.000 0.122 0.000 1.061 191 Q CA -1.008 54.893 55.803 0.163 0.000 0.816 191 Q CB 3.166 31.981 28.738 0.127 0.000 1.325 191 Q HN 0.867 nan 8.270 nan 0.000 0.446 192 G N 0.053 108.895 108.800 0.071 0.000 2.600 192 G HA2 0.479 4.439 3.960 0.001 0.000 0.293 192 G HA3 0.479 4.439 3.960 0.001 0.000 0.293 192 G C -1.552 173.358 174.900 0.018 0.000 1.408 192 G CA -0.501 44.630 45.100 0.052 0.000 0.782 192 G HN 0.342 nan 8.290 nan 0.000 0.482 193 V N 0.628 120.564 119.914 0.036 0.000 2.407 193 V HA 0.410 4.530 4.120 0.001 0.000 0.278 193 V C -0.782 175.373 176.094 0.101 0.000 1.037 193 V CA -0.514 61.817 62.300 0.052 0.000 0.900 193 V CB 1.057 32.913 31.823 0.056 0.000 0.983 193 V HN 0.648 nan 8.190 nan 0.000 0.459 194 Y N 4.771 125.061 120.300 -0.016 0.000 2.328 194 Y HA 0.643 5.193 4.550 0.001 0.000 0.337 194 Y C -0.243 175.700 175.900 0.073 0.000 1.008 194 Y CA -0.449 57.658 58.100 0.012 0.000 1.129 194 Y CB 1.748 40.192 38.460 -0.026 0.000 1.185 194 Y HN 0.469 nan 8.280 nan 0.000 0.476 195 V N 8.767 128.565 119.914 -0.192 0.000 2.435 195 V HA 0.376 4.497 4.120 0.001 0.000 0.290 195 V C -0.546 175.404 176.094 -0.240 0.000 1.030 195 V CA -0.906 61.345 62.300 -0.083 0.000 0.881 195 V CB 1.464 33.261 31.823 -0.043 0.000 0.983 195 V HN 0.961 nan 8.190 nan 0.000 0.445 196 M N 6.385 126.015 119.600 0.050 0.000 2.120 196 M HA 0.391 4.871 4.480 0.001 0.000 0.354 196 M C -0.261 176.080 176.300 0.068 0.000 1.287 196 M CA -0.204 55.161 55.300 0.108 0.000 1.103 196 M CB 0.390 33.157 32.600 0.279 0.000 1.623 196 M HN 0.825 nan 8.290 nan 0.000 0.471 197 N N 3.764 122.479 118.700 0.025 0.000 2.414 197 N HA 0.292 5.033 4.740 0.001 0.000 0.256 197 N C 0.999 176.556 175.510 0.079 0.000 1.029 197 N CA 0.173 53.243 53.050 0.034 0.000 0.948 197 N CB 1.407 39.895 38.487 0.002 0.000 1.102 197 N HN 0.800 nan 8.380 nan 0.000 0.496 198 G N 2.648 111.499 108.800 0.086 0.000 2.545 198 G HA2 0.024 3.984 3.960 0.001 0.000 0.222 198 G HA3 0.024 3.984 3.960 0.001 0.000 0.222 198 G C 0.834 175.818 174.900 0.140 0.000 1.126 198 G CA 0.812 45.981 45.100 0.115 0.000 0.754 198 G HN 1.188 nan 8.290 nan 0.000 0.583 199 G N -0.418 108.417 108.800 0.058 0.000 2.741 199 G HA2 -0.062 3.898 3.960 0.001 0.000 0.222 199 G HA3 -0.062 3.898 3.960 0.001 0.000 0.222 199 G C -1.135 173.750 174.900 -0.025 0.000 1.364 199 G CA 0.159 45.243 45.100 -0.027 0.000 0.866 199 G HN 0.465 nan 8.290 nan 0.000 0.555 200 P HA 0.273 nan 4.420 nan 0.000 0.261 200 P C 0.621 177.667 177.300 -0.423 0.000 1.268 200 P CA 0.108 62.953 63.100 -0.425 0.000 0.833 200 P CB 0.013 31.432 31.700 -0.467 0.000 1.231 201 C N 0.857 120.001 119.300 -0.259 0.000 2.662 201 C HA 0.157 4.617 4.460 0.001 0.000 0.420 201 C C 1.129 175.978 174.990 -0.236 0.000 1.314 201 C CA -0.275 58.603 59.018 -0.232 0.000 1.963 201 C CB -1.361 26.319 27.740 -0.100 0.000 2.686 201 C HN 0.248 nan 8.230 nan 0.000 0.609 202 Y N 0.920 121.173 120.300 -0.078 0.000 2.426 202 Y HA 0.146 4.697 4.550 0.001 0.000 0.344 202 Y C 0.984 176.852 175.900 -0.053 0.000 1.256 202 Y CA -0.110 57.950 58.100 -0.067 0.000 1.451 202 Y CB 0.523 38.947 38.460 -0.060 0.000 1.342 202 Y HN 0.604 nan 8.280 nan 0.000 0.600 203 E N 0.591 120.882 120.200 0.151 0.000 2.313 203 E HA 0.135 4.485 4.350 0.001 0.000 0.276 203 E C -0.068 176.555 176.600 0.038 0.000 1.031 203 E CA -0.466 55.969 56.400 0.057 0.000 0.857 203 E CB 0.532 30.249 29.700 0.028 0.000 1.040 203 E HN 0.500 nan 8.360 nan 0.000 0.408 204 T N 0.053 114.620 114.554 0.021 0.000 2.813 204 T HA 0.124 4.474 4.350 0.001 0.000 0.297 204 T C -1.752 172.948 174.700 0.001 0.000 1.036 204 T CA -1.490 60.617 62.100 0.011 0.000 1.044 204 T CB 0.768 69.639 68.868 0.006 0.000 0.993 204 T HN 0.136 nan 8.240 nan 0.000 0.535 205 P HA -0.010 nan 4.420 nan 0.000 0.216 205 P C 1.638 178.934 177.300 -0.008 0.000 1.150 205 P CA 1.447 64.541 63.100 -0.009 0.000 0.837 205 P CB -0.305 31.389 31.700 -0.010 0.000 0.786 206 A N -0.145 122.672 122.820 -0.005 0.000 1.898 206 A HA -0.221 4.100 4.320 0.001 0.000 0.216 206 A C 2.146 179.727 177.584 -0.004 0.000 1.181 206 A CA 1.610 53.644 52.037 -0.004 0.000 0.620 206 A CB -1.169 17.829 19.000 -0.003 0.000 0.819 206 A HN 0.161 nan 8.150 nan 0.000 0.442 207 E N -0.775 119.423 120.200 -0.003 0.000 2.051 207 E HA -0.190 4.160 4.350 0.001 0.000 0.192 207 E C 2.081 178.677 176.600 -0.007 0.000 0.991 207 E CA 1.426 57.825 56.400 -0.003 0.000 0.799 207 E CB -0.368 29.331 29.700 -0.000 0.000 0.748 207 E HN 0.680 nan 8.360 nan 0.000 0.449 208 C N 0.404 119.698 119.300 -0.010 0.000 2.429 208 C HA -0.118 4.342 4.460 0.001 0.000 0.277 208 C C 2.848 177.829 174.990 -0.015 0.000 1.262 208 C CA 1.128 60.136 59.018 -0.017 0.000 1.733 208 C CB -0.986 26.741 27.740 -0.022 0.000 2.010 208 C HN 0.520 nan 8.230 nan 0.000 0.483 209 T N 1.088 115.636 114.554 -0.011 0.000 2.684 209 T HA -0.275 4.076 4.350 0.001 0.000 0.267 209 T C 1.817 176.514 174.700 -0.005 0.000 1.036 209 T CA 1.957 64.053 62.100 -0.008 0.000 1.148 209 T CB -0.393 68.471 68.868 -0.006 0.000 0.863 209 T HN 0.657 nan 8.240 nan 0.000 0.436 210 M N 0.627 120.225 119.600 -0.004 0.000 2.117 210 M HA -0.051 4.429 4.480 0.001 0.000 0.262 210 M C 1.994 178.294 176.300 0.000 0.000 1.065 210 M CA 1.670 56.969 55.300 -0.000 0.000 1.114 210 M CB -0.346 32.255 32.600 0.001 0.000 1.361 210 M HN 0.211 nan 8.290 nan 0.000 0.408 211 L N 0.292 121.513 121.223 -0.004 0.000 2.046 211 L HA -0.214 4.127 4.340 0.001 0.000 0.208 211 L C 2.547 179.414 176.870 -0.005 0.000 1.077 211 L CA 0.683 55.519 54.840 -0.006 0.000 0.747 211 L CB -0.928 41.120 42.059 -0.019 0.000 0.896 211 L HN 0.392 nan 8.230 nan 0.000 0.432 212 L N 0.325 121.543 121.223 -0.008 0.000 2.046 212 L HA -0.196 4.144 4.340 0.001 0.000 0.208 212 L C 2.196 179.067 176.870 0.002 0.000 1.077 212 L CA 1.819 56.655 54.840 -0.006 0.000 0.747 212 L CB -0.776 41.278 42.059 -0.009 0.000 0.896 212 L HN 0.261 nan 8.230 nan 0.000 0.432 213 N N -0.834 117.868 118.700 0.003 0.000 2.396 213 N HA -0.098 4.642 4.740 0.001 0.000 0.180 213 N C 1.673 177.189 175.510 0.011 0.000 1.028 213 N CA 1.188 54.241 53.050 0.007 0.000 0.893 213 N CB -0.232 38.258 38.487 0.005 0.000 0.967 213 N HN 0.457 nan 8.380 nan 0.000 0.440 214 M N -0.654 118.953 119.600 0.013 0.000 2.630 214 M HA 0.071 4.551 4.480 0.001 0.000 0.254 214 M C 0.797 177.112 176.300 0.024 0.000 1.092 214 M CA 0.528 55.839 55.300 0.020 0.000 1.087 214 M CB 0.194 32.808 32.600 0.023 0.000 1.453 214 M HN 0.220 nan 8.290 nan 0.000 0.509 215 G N 0.173 108.985 108.800 0.020 0.000 2.130 215 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 215 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 215 G C -0.197 174.718 174.900 0.025 0.000 0.999 215 G CA -0.517 44.597 45.100 0.024 0.000 0.686 215 G HN 0.463 nan 8.290 nan 0.000 0.515 216 C N 0.860 120.170 119.300 0.017 0.000 2.388 216 C HA 0.564 5.024 4.460 0.001 0.000 0.362 216 C C 1.358 176.347 174.990 -0.002 0.000 1.266 216 C CA -0.335 58.689 59.018 0.010 0.000 2.028 216 C CB 1.080 28.816 27.740 -0.007 0.000 2.440 216 C HN 0.486 nan 8.230 nan 0.000 0.547 217 D N 0.542 120.943 120.400 0.002 0.000 2.323 217 D HA 0.069 4.710 4.640 0.001 0.000 0.218 217 D C 0.468 176.753 176.300 -0.026 0.000 0.973 217 D CA 1.142 55.139 54.000 -0.005 0.000 0.890 217 D CB 0.532 41.342 40.800 0.015 0.000 1.011 217 D HN 0.544 nan 8.370 nan 0.000 0.499 218 V N -1.367 118.525 119.914 -0.037 0.000 3.007 218 V HA 0.701 4.821 4.120 0.001 0.000 0.311 218 V C -0.630 175.328 176.094 -0.228 0.000 1.120 218 V CA -1.023 61.233 62.300 -0.074 0.000 0.980 218 V CB 2.615 34.448 31.823 0.018 0.000 1.033 218 V HN -0.170 nan 8.190 nan 0.000 0.429 219 V N 1.789 121.550 119.914 -0.255 0.000 2.789 219 V HA 1.044 5.165 4.120 0.001 0.000 0.311 219 V C 0.210 176.091 176.094 -0.356 0.000 1.073 219 V CA 0.779 62.851 62.300 -0.379 0.000 0.921 219 V CB 1.562 33.275 31.823 -0.183 0.000 1.009 219 V HN 1.721 nan 8.190 nan 0.000 0.426 220 G N 4.322 112.822 108.800 -0.499 0.000 2.687 220 G HA2 0.512 4.472 3.960 0.001 0.000 0.291 220 G HA3 0.512 4.472 3.960 0.001 0.000 0.291 220 G C -0.700 174.225 174.900 0.043 0.000 1.420 220 G CA -0.598 44.449 45.100 -0.090 0.000 0.796 220 G HN 0.690 nan 8.290 nan 0.000 0.485 221 M N 0.942 120.633 119.600 0.153 0.000 2.484 221 M HA 0.306 4.787 4.480 0.001 0.000 0.307 221 M C 0.645 177.058 176.300 0.188 0.000 1.149 221 M CA -0.231 55.173 55.300 0.174 0.000 0.972 221 M CB 0.774 33.484 32.600 0.183 0.000 1.400 221 M HN 0.544 nan 8.290 nan 0.000 0.508 222 S N -2.454 113.384 115.700 0.230 0.000 2.903 222 S HA 0.708 5.179 4.470 0.001 0.000 0.314 222 S C 0.567 175.237 174.600 0.115 0.000 1.177 222 S CA 0.216 58.515 58.200 0.164 0.000 0.859 222 S CB 1.920 65.175 63.200 0.093 0.000 1.265 222 S HN 0.213 nan 8.310 nan 0.000 0.584 223 T N 0.792 115.371 114.554 0.042 0.000 12.788 223 T HA -0.222 4.129 4.350 0.001 0.000 0.415 223 T C 1.268 175.874 174.700 -0.156 0.000 1.469 223 T CA 1.534 63.577 62.100 -0.094 0.000 2.411 223 T CB -2.159 66.537 68.868 -0.286 0.000 2.796 223 T HN 0.694 nan 8.240 nan 0.000 0.707 224 I N 2.191 122.634 120.570 -0.212 0.000 2.208 224 I HA -0.127 4.044 4.170 0.001 0.000 0.245 224 I C -0.663 175.152 176.117 -0.503 0.000 1.097 224 I CA 1.978 63.008 61.300 -0.451 0.000 1.363 224 I CB -1.459 36.115 38.000 -0.709 0.000 1.051 224 I HN 0.352 nan 8.210 nan 0.000 0.413 225 P HA -0.170 nan 4.420 nan 0.000 0.215 225 P C 1.336 178.544 177.300 -0.153 0.000 1.157 225 P CA 1.489 64.472 63.100 -0.196 0.000 0.868 225 P CB 0.025 31.715 31.700 -0.018 0.000 0.788 226 E N -0.685 119.447 120.200 -0.114 0.000 2.058 226 E HA -0.134 4.216 4.350 0.001 0.000 0.194 226 E C 2.036 178.573 176.600 -0.105 0.000 0.997 226 E CA 1.074 57.418 56.400 -0.093 0.000 0.801 226 E CB -1.268 28.397 29.700 -0.058 0.000 0.746 226 E HN -0.013 nan 8.360 nan 0.000 0.450 227 V N 0.371 120.208 119.914 -0.128 0.000 2.287 227 V HA -0.267 3.853 4.120 0.001 0.000 0.248 227 V C 2.248 178.267 176.094 -0.124 0.000 1.053 227 V CA 1.520 63.738 62.300 -0.136 0.000 1.027 227 V CB -0.528 31.212 31.823 -0.137 0.000 0.646 227 V HN 0.151 nan 8.190 nan 0.000 0.447 228 V N -0.111 119.717 119.914 -0.142 0.000 2.287 228 V HA -0.266 3.854 4.120 0.001 0.000 0.248 228 V C 2.302 178.378 176.094 -0.030 0.000 1.053 228 V CA 1.961 64.217 62.300 -0.073 0.000 1.027 228 V CB -0.526 31.236 31.823 -0.103 0.000 0.646 228 V HN 0.401 nan 8.190 nan 0.000 0.447 229 I N 0.333 120.863 120.570 -0.066 0.000 2.252 229 I HA -0.184 3.986 4.170 0.001 0.000 0.245 229 I C 2.694 178.808 176.117 -0.006 0.000 1.102 229 I CA 1.834 63.101 61.300 -0.055 0.000 1.385 229 I CB -1.658 36.269 38.000 -0.121 0.000 1.064 229 I HN 0.314 nan 8.210 nan 0.000 0.414 230 A N 1.003 123.802 122.820 -0.035 0.000 1.877 230 A HA -0.198 4.123 4.320 0.001 0.000 0.216 230 A C 2.375 179.955 177.584 -0.006 0.000 1.186 230 A CA 1.337 53.358 52.037 -0.026 0.000 0.620 230 A CB -0.422 18.549 19.000 -0.049 0.000 0.822 230 A HN 0.225 nan 8.150 nan 0.000 0.443 231 R N -0.797 119.693 120.500 -0.017 0.000 2.092 231 R HA -0.113 4.227 4.340 0.001 0.000 0.231 231 R C 2.114 178.439 176.300 0.042 0.000 1.119 231 R CA 1.447 57.540 56.100 -0.011 0.000 0.970 231 R CB -1.285 28.992 30.300 -0.038 0.000 0.864 231 R HN 0.852 nan 8.270 nan 0.000 0.440 232 H N 0.482 119.542 119.070 -0.016 0.000 2.387 232 H HA -0.131 4.425 4.556 0.001 0.000 0.299 232 H C 1.252 176.599 175.328 0.033 0.000 1.099 232 H CA 1.943 57.996 56.048 0.008 0.000 1.315 232 H CB 0.265 30.027 29.762 -0.001 0.000 1.380 232 H HN 0.339 nan 8.280 nan 0.000 0.513 233 C N -0.836 118.490 119.300 0.044 0.000 2.780 233 C HA 0.579 5.040 4.460 0.001 0.000 0.287 233 C C 1.550 176.549 174.990 0.015 0.000 1.288 233 C CA 0.239 59.279 59.018 0.037 0.000 1.713 233 C CB -0.567 27.278 27.740 0.175 0.000 1.955 233 C HN 0.725 nan 8.230 nan 0.000 0.613 234 G N 1.456 110.251 108.800 -0.008 0.000 2.160 234 G HA2 -0.214 3.747 3.960 0.001 0.000 0.244 234 G HA3 -0.214 3.747 3.960 0.001 0.000 0.244 234 G C -0.262 174.634 174.900 -0.006 0.000 1.022 234 G CA 0.255 45.347 45.100 -0.013 0.000 0.741 234 G HN 0.716 nan 8.290 nan 0.000 0.508 235 I N 0.814 121.382 120.570 -0.004 0.000 2.365 235 I HA 0.223 4.393 4.170 0.001 0.000 0.291 235 I C 1.038 177.141 176.117 -0.023 0.000 1.004 235 I CA -0.530 60.766 61.300 -0.007 0.000 1.311 235 I CB 1.086 39.084 38.000 -0.003 0.000 1.401 235 I HN 0.170 nan 8.210 nan 0.000 0.491 236 Q N 4.151 123.939 119.800 -0.020 0.000 2.373 236 Q HA 0.351 4.692 4.340 0.001 0.000 0.255 236 Q C -0.933 175.055 176.000 -0.020 0.000 0.980 236 Q CA -0.201 55.587 55.803 -0.024 0.000 0.882 236 Q CB 1.741 30.470 28.738 -0.015 0.000 1.249 236 Q HN 0.410 nan 8.270 nan 0.000 0.438 237 V N 3.236 123.132 119.914 -0.029 0.000 2.604 237 V HA 0.474 4.594 4.120 0.001 0.000 0.305 237 V C -1.055 175.106 176.094 0.112 0.000 1.043 237 V CA -0.691 61.602 62.300 -0.012 0.000 0.888 237 V CB 1.339 33.074 31.823 -0.147 0.000 0.995 237 V HN 0.632 nan 8.190 nan 0.000 0.429 238 F N 4.022 123.947 119.950 -0.040 0.000 2.529 238 F HA 0.863 5.391 4.527 0.001 0.000 0.320 238 F C -0.128 175.661 175.800 -0.019 0.000 1.118 238 F CA -0.297 57.675 58.000 -0.047 0.000 0.915 238 F CB 1.543 40.422 39.000 -0.202 0.000 1.161 238 F HN 0.627 nan 8.300 nan 0.000 0.445 239 A N 4.808 127.179 122.820 -0.749 0.000 2.549 239 A HA 0.824 5.145 4.320 0.001 0.000 0.297 239 A C -2.105 175.085 177.584 -0.656 0.000 1.061 239 A CA -0.697 51.019 52.037 -0.536 0.000 0.690 239 A CB 1.775 20.682 19.000 -0.154 0.000 1.287 239 A HN 0.683 nan 8.150 nan 0.000 0.402 240 V N 0.948 120.642 119.914 -0.366 0.000 2.760 240 V HA 0.557 4.678 4.120 0.001 0.000 0.309 240 V C 0.003 176.101 176.094 0.007 0.000 1.077 240 V CA -0.640 61.563 62.300 -0.163 0.000 0.910 240 V CB 2.108 33.900 31.823 -0.052 0.000 1.008 240 V HN 0.877 nan 8.190 nan 0.000 0.424 241 S N 4.374 120.131 115.700 0.095 0.000 2.480 241 S HA 0.568 5.038 4.470 0.001 0.000 0.286 241 S C -0.364 174.392 174.600 0.261 0.000 1.180 241 S CA -0.431 57.870 58.200 0.169 0.000 1.075 241 S CB 1.130 64.457 63.200 0.211 0.000 0.996 241 S HN 0.619 nan 8.310 nan 0.000 0.487 242 L N 4.401 125.772 121.223 0.247 0.000 2.281 242 L HA 0.358 4.698 4.340 0.001 0.000 0.285 242 L C -0.718 176.239 176.870 0.146 0.000 1.074 242 L CA -0.582 54.425 54.840 0.279 0.000 0.817 242 L CB 0.832 43.035 42.059 0.241 0.000 1.168 242 L HN 0.384 nan 8.230 nan 0.000 0.434 243 V N 4.405 124.371 119.914 0.088 0.000 2.415 243 V HA 0.028 4.148 4.120 0.001 0.000 0.267 243 V C 1.296 177.388 176.094 -0.004 0.000 1.042 243 V CA 0.323 62.635 62.300 0.020 0.000 1.000 243 V CB 0.730 32.534 31.823 -0.033 0.000 1.015 243 V HN 0.947 nan 8.190 nan 0.000 0.478 244 T N 0.497 115.049 114.554 -0.003 0.000 3.054 244 T HA 0.211 4.562 4.350 0.001 0.000 0.255 244 T C 0.398 175.066 174.700 -0.055 0.000 1.035 244 T CA -0.196 61.893 62.100 -0.018 0.000 0.941 244 T CB -0.206 68.664 68.868 0.002 0.000 1.026 244 T HN 0.743 nan 8.240 nan 0.000 0.533 245 N N 0.266 118.924 118.700 -0.070 0.000 3.043 245 N HA 0.213 4.953 4.740 0.001 0.000 0.243 245 N C -1.947 173.510 175.510 -0.088 0.000 1.347 245 N CA -0.826 52.168 53.050 -0.094 0.000 0.896 245 N CB 0.889 39.288 38.487 -0.146 0.000 1.501 245 N HN -0.077 nan 8.380 nan 0.000 0.504 246 I N 1.525 122.044 120.570 -0.085 0.000 2.312 246 I HA 0.187 4.358 4.170 0.001 0.000 0.290 246 I C 0.635 176.706 176.117 -0.077 0.000 1.008 246 I CA -0.338 60.917 61.300 -0.074 0.000 1.226 246 I CB 0.765 38.728 38.000 -0.062 0.000 1.371 246 I HN 0.465 nan 8.210 nan 0.000 0.468 247 S N 5.114 120.770 115.700 -0.073 0.000 2.552 247 S HA 0.159 4.630 4.470 0.001 0.000 0.289 247 S C 0.316 174.883 174.600 -0.054 0.000 1.304 247 S CA -0.453 57.707 58.200 -0.068 0.000 1.063 247 S CB 0.750 63.917 63.200 -0.056 0.000 0.848 247 S HN 0.349 nan 8.310 nan 0.000 0.499 248 V N 4.788 124.671 119.914 -0.052 0.000 2.498 248 V HA 0.143 4.264 4.120 0.001 0.000 0.279 248 V C 0.638 176.715 176.094 -0.029 0.000 1.048 248 V CA -0.325 61.951 62.300 -0.039 0.000 0.967 248 V CB 1.270 33.070 31.823 -0.038 0.000 0.988 248 V HN 0.720 nan 8.190 nan 0.000 0.473 249 L N 2.471 123.680 121.223 -0.024 0.000 2.463 249 L HA 0.365 4.706 4.340 0.001 0.000 0.219 249 L C 0.754 177.615 176.870 -0.014 0.000 1.088 249 L CA 1.091 55.920 54.840 -0.019 0.000 0.849 249 L CB -0.275 41.774 42.059 -0.017 0.000 1.012 249 L HN 0.638 nan 8.230 nan 0.000 0.468 250 D N -1.433 118.958 120.400 -0.014 0.000 2.619 250 D HA 0.186 4.826 4.640 0.001 0.000 0.241 250 D C 0.682 176.975 176.300 -0.011 0.000 1.087 250 D CA -0.188 53.806 54.000 -0.011 0.000 0.851 250 D CB 3.303 44.096 40.800 -0.010 0.000 1.474 250 D HN -0.321 nan 8.370 nan 0.000 0.478 251 V N 2.444 122.353 119.914 -0.009 0.000 2.913 251 V HA -0.112 4.008 4.120 0.001 0.000 0.260 251 V C 1.026 177.114 176.094 -0.009 0.000 1.098 251 V CA 1.300 63.595 62.300 -0.008 0.000 1.121 251 V CB -0.290 31.529 31.823 -0.006 0.000 0.714 251 V HN 0.431 nan 8.190 nan 0.000 0.487 269 R N 0.917 121.434 120.500 0.027 0.000 2.092 269 R HA 0.160 4.501 4.340 0.001 0.000 0.231 269 R C 2.012 178.395 176.300 0.140 0.000 1.119 269 R CA 1.346 57.492 56.100 0.076 0.000 0.970 269 R CB -0.544 29.784 30.300 0.046 0.000 0.864 269 R HN 0.357 nan 8.270 nan 0.000 0.440 270 A N 1.239 124.105 122.820 0.076 0.000 1.917 270 A HA -0.219 4.101 4.320 0.001 0.000 0.219 270 A C 1.973 179.565 177.584 0.013 0.000 1.182 270 A CA 1.814 53.874 52.037 0.038 0.000 0.633 270 A CB -0.365 18.642 19.000 0.012 0.000 0.819 270 A HN 0.418 nan 8.150 nan 0.000 0.448 271 E N -1.105 119.106 120.200 0.018 0.000 2.158 271 E HA -0.083 4.268 4.350 0.001 0.000 0.191 271 E C 1.889 178.496 176.600 0.012 0.000 0.982 271 E CA 0.824 57.230 56.400 0.009 0.000 0.823 271 E CB -0.169 29.536 29.700 0.008 0.000 0.766 271 E HN 0.493 nan 8.360 nan 0.000 0.468 272 L N 0.822 122.055 121.223 0.016 0.000 2.093 272 L HA -0.096 4.245 4.340 0.001 0.000 0.208 272 L C 2.249 179.101 176.870 -0.030 0.000 1.085 272 L CA 1.548 56.360 54.840 -0.047 0.000 0.755 272 L CB -0.264 41.752 42.059 -0.071 0.000 0.904 272 L HN 0.138 nan 8.230 nan 0.000 0.435 273 M N -0.795 118.818 119.600 0.021 0.000 2.117 273 M HA -0.262 4.218 4.480 0.001 0.000 0.262 273 M C 2.241 178.525 176.300 -0.028 0.000 1.065 273 M CA 2.194 57.464 55.300 -0.049 0.000 1.114 273 M CB -0.199 32.322 32.600 -0.131 0.000 1.361 273 M HN 0.567 nan 8.290 nan 0.000 0.408 274 Q N -1.158 118.606 119.800 -0.059 0.000 2.167 274 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 274 Q C 1.958 178.021 176.000 0.105 0.000 0.970 274 Q CA 1.949 57.729 55.803 -0.040 0.000 0.855 274 Q CB -0.523 28.189 28.738 -0.043 0.000 0.911 274 Q HN 0.519 nan 8.270 nan 0.000 0.438 275 S N -0.375 115.401 115.700 0.125 0.000 2.371 275 S HA -0.135 4.335 4.470 0.001 0.000 0.224 275 S C 1.443 176.234 174.600 0.318 0.000 1.029 275 S CA 0.769 59.072 58.200 0.172 0.000 0.978 275 S CB -0.540 62.733 63.200 0.122 0.000 0.833 275 S HN 0.714 nan 8.310 nan 0.000 0.466 276 W N 1.593 122.978 121.300 0.142 0.000 2.335 276 W HA -0.044 4.616 4.660 0.000 0.000 0.311 276 W C 1.585 178.267 176.519 0.271 0.000 1.213 276 W CA 0.963 58.475 57.345 0.278 0.000 1.274 276 W CB -1.224 28.402 29.460 0.276 0.000 1.148 276 W HN 0.360 nan 8.180 nan 0.000 0.498 277 F N 1.127 121.104 119.950 0.044 0.000 2.126 277 F HA -0.191 4.337 4.527 0.001 0.000 0.299 277 F C 2.399 178.172 175.800 -0.046 0.000 1.096 277 F CA 2.165 60.100 58.000 -0.109 0.000 1.255 277 F CB -1.147 37.810 39.000 -0.072 0.000 0.997 277 F HN -0.010 nan 8.300 nan 0.000 0.479 278 E N -0.136 120.189 120.200 0.209 0.000 2.077 278 E HA -0.225 4.125 4.350 0.001 0.000 0.193 278 E C 2.082 178.734 176.600 0.087 0.000 0.989 278 E CA 1.338 57.811 56.400 0.120 0.000 0.800 278 E CB -0.201 29.567 29.700 0.115 0.000 0.746 278 E HN 0.401 nan 8.360 nan 0.000 0.452 279 K N 0.327 120.809 120.400 0.137 0.000 2.155 279 K HA -0.031 4.289 4.320 0.001 0.000 0.203 279 K C 2.089 178.718 176.600 0.047 0.000 1.052 279 K CA 0.608 56.967 56.287 0.120 0.000 0.948 279 K CB 0.048 32.672 32.500 0.206 0.000 0.728 279 K HN 0.096 nan 8.250 nan 0.000 0.448 280 I N 1.008 121.565 120.570 -0.022 0.000 2.142 280 I HA -0.290 3.880 4.170 0.001 0.000 0.240 280 I C 2.158 178.175 176.117 -0.167 0.000 1.078 280 I CA 1.319 62.509 61.300 -0.184 0.000 1.343 280 I CB -0.244 37.459 38.000 -0.494 0.000 1.046 280 I HN 0.085 nan 8.210 nan 0.000 0.405 281 I N 0.619 121.106 120.570 -0.138 0.000 2.208 281 I HA -0.317 3.854 4.170 0.001 0.000 0.245 281 I C 2.537 178.621 176.117 -0.056 0.000 1.097 281 I CA 1.423 62.665 61.300 -0.096 0.000 1.363 281 I CB -0.305 37.665 38.000 -0.051 0.000 1.051 281 I HN 0.242 nan 8.210 nan 0.000 0.413 282 E N 1.299 121.482 120.200 -0.028 0.000 2.171 282 E HA -0.225 4.125 4.350 0.001 0.000 0.197 282 E C 1.679 178.264 176.600 -0.025 0.000 0.997 282 E CA 1.471 57.864 56.400 -0.013 0.000 0.810 282 E CB 0.088 29.793 29.700 0.009 0.000 0.738 282 E HN 0.366 nan 8.360 nan 0.000 0.467 283 K N -0.541 119.834 120.400 -0.043 0.000 2.358 283 K HA 0.185 4.505 4.320 0.001 0.000 0.200 283 K C -0.001 176.560 176.600 -0.064 0.000 1.030 283 K CA -0.261 55.998 56.287 -0.046 0.000 1.097 283 K CB 0.500 32.974 32.500 -0.042 0.000 0.862 283 K HN 0.123 nan 8.250 nan 0.000 0.534 284 L N 3.761 124.935 121.223 -0.082 0.000 2.483 284 L HA 0.046 4.387 4.340 0.001 0.000 0.276 284 L C -1.750 175.086 176.870 -0.057 0.000 1.213 284 L CA -1.451 53.336 54.840 -0.088 0.000 0.843 284 L CB -0.170 41.830 42.059 -0.099 0.000 1.107 284 L HN -0.018 nan 8.230 nan 0.000 0.487 285 P HA 0.121 nan 4.420 nan 0.000 0.272 285 P C -1.253 176.030 177.300 -0.029 0.000 1.223 285 P CA -0.402 62.677 63.100 -0.035 0.000 0.784 285 P CB 0.875 32.556 31.700 -0.032 0.000 0.923 286 K N 1.787 122.175 120.400 -0.020 0.000 2.507 286 K HA 0.242 4.562 4.320 0.001 0.000 0.252 286 K C -0.506 176.088 176.600 -0.010 0.000 0.943 286 K CA -0.654 55.624 56.287 -0.014 0.000 0.808 286 K CB 1.170 33.663 32.500 -0.011 0.000 1.142 286 K HN 0.273 nan 8.250 nan 0.000 0.426 287 D N 0.000 120.395 120.400 -0.008 0.000 6.856 287 D HA 0.000 4.640 4.640 0.001 0.000 0.175 287 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 287 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683