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 3of5_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKKFFIIGT DTEVGKTYIS TKLIEVCEHQ NIKSLCLKPV ASGQSXXXEL DATA SEQUENCE CEDVESILNA YKHKFTAAEI NLISFNQAVA PHIIAAKTKV DISIENLKQF DATA SEQUENCE IEDKYNQDLD ILFIEGAGGL LTPYSDHTTQ LDLIKALQIP VLLVSAIKVG DATA SEQUENCE CINHTLLTIN ELNRHNIKLA GWIANCNDSN IKYIDEQINT IEELSGYKCS DATA SEQUENCE AKISRNADYL DFIDLSKILI 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.523 177.584 -0.101 0.000 1.274 0 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 0 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 3 K N 1.681 121.659 120.400 -0.704 0.000 2.378 3 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 3 K C -1.468 174.710 176.600 -0.704 0.000 0.931 3 K CA -0.662 55.310 56.287 -0.525 0.000 0.794 3 K CB 1.332 33.638 32.500 -0.324 0.000 1.181 3 K HN 0.290 nan 8.250 nan 0.000 0.425 4 F N 2.108 122.076 119.950 0.030 0.000 2.585 4 F HA 0.359 4.886 4.527 -0.000 0.000 0.319 4 F C -0.825 175.103 175.800 0.213 0.000 1.165 4 F CA -0.732 57.357 58.000 0.149 0.000 0.949 4 F CB 1.120 40.248 39.000 0.214 0.000 1.218 4 F HN 0.379 nan 8.300 nan 0.000 0.453 5 F N 4.916 125.027 119.950 0.269 0.000 2.391 5 F HA 0.623 5.150 4.527 -0.000 0.000 0.359 5 F C -0.269 175.654 175.800 0.204 0.000 1.122 5 F CA -0.634 57.493 58.000 0.212 0.000 1.120 5 F CB 0.457 39.545 39.000 0.146 0.000 1.142 5 F HN 0.279 nan 8.300 nan 0.000 0.483 6 I N 8.160 128.818 120.570 0.147 0.000 2.325 6 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 6 I C -0.163 176.078 176.117 0.207 0.000 1.019 6 I CA -0.533 60.868 61.300 0.168 0.000 1.302 6 I CB 0.860 38.895 38.000 0.059 0.000 1.401 6 I HN 0.484 nan 8.210 nan 0.000 0.485 7 I N 2.409 123.114 120.570 0.226 0.000 3.002 7 I HA 0.929 5.099 4.170 -0.000 0.000 0.310 7 I C 0.000 176.190 176.117 0.122 0.000 1.087 7 I CA -0.738 60.679 61.300 0.194 0.000 1.017 7 I CB 2.097 40.217 38.000 0.200 0.000 1.226 7 I HN 0.495 nan 8.210 nan 0.000 0.443 8 G N 0.606 109.461 108.800 0.092 0.000 2.509 8 G HA2 0.472 4.432 3.960 -0.000 0.000 0.328 8 G HA3 0.472 4.432 3.960 -0.000 0.000 0.328 8 G C 0.516 175.441 174.900 0.041 0.000 1.194 8 G CA -0.030 45.111 45.100 0.068 0.000 0.967 8 G HN 0.831 nan 8.290 nan 0.000 0.488 9 T N -2.761 111.816 114.554 0.037 0.000 3.088 9 T HA 0.174 4.524 4.350 -0.000 0.000 0.259 9 T C 0.248 174.911 174.700 -0.060 0.000 1.122 9 T CA 0.846 62.953 62.100 0.012 0.000 1.095 9 T CB 0.155 69.058 68.868 0.058 0.000 0.930 9 T HN 0.450 nan 8.240 nan 0.000 0.508 10 D N -0.435 119.940 120.400 -0.042 0.000 2.648 10 D HA 0.278 4.918 4.640 -0.000 0.000 0.244 10 D C -0.785 175.499 176.300 -0.026 0.000 1.244 10 D CA -0.434 53.516 54.000 -0.083 0.000 0.772 10 D CB 1.821 42.578 40.800 -0.072 0.000 1.379 10 D HN -0.058 nan 8.370 nan 0.000 0.428 11 T N 1.236 115.773 114.554 -0.028 0.000 2.854 11 T HA 0.017 4.367 4.350 -0.000 0.000 0.336 11 T C -0.308 174.397 174.700 0.008 0.000 1.095 11 T CA 0.828 62.927 62.100 -0.002 0.000 1.118 11 T CB 0.060 68.925 68.868 -0.005 0.000 1.025 11 T HN 0.397 nan 8.240 nan 0.000 0.549 12 E N 0.455 120.665 120.200 0.017 0.000 2.222 12 E HA -0.146 4.204 4.350 -0.000 0.000 0.189 12 E C 0.636 177.250 176.600 0.023 0.000 1.415 12 E CA 0.938 57.349 56.400 0.018 0.000 0.689 12 E CB -2.146 27.561 29.700 0.011 0.000 1.107 12 E HN 0.669 nan 8.360 nan 0.000 0.350 13 V N -2.836 117.098 119.914 0.034 0.000 3.319 13 V HA 0.502 4.622 4.120 -0.000 0.000 0.317 13 V C 1.250 177.376 176.094 0.053 0.000 1.411 13 V CA 0.697 63.024 62.300 0.045 0.000 1.112 13 V CB 0.601 32.459 31.823 0.058 0.000 1.031 13 V HN 0.731 nan 8.190 nan 0.000 0.448 14 G N 1.534 110.364 108.800 0.048 0.000 2.176 14 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.252 14 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.252 14 G C 0.818 175.786 174.900 0.113 0.000 1.024 14 G CA 0.856 46.003 45.100 0.078 0.000 0.755 14 G HN 0.681 nan 8.290 nan 0.000 0.507 15 K N -0.529 119.915 120.400 0.073 0.000 2.074 15 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 15 K C 2.564 179.183 176.600 0.031 0.000 1.048 15 K CA 2.198 58.516 56.287 0.051 0.000 0.926 15 K CB -0.305 32.224 32.500 0.049 0.000 0.713 15 K HN 0.401 nan 8.250 nan 0.000 0.444 16 T N 0.026 114.609 114.554 0.047 0.000 2.821 16 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 16 T C 1.457 176.178 174.700 0.036 0.000 1.046 16 T CA 1.357 63.475 62.100 0.029 0.000 1.139 16 T CB -0.480 68.413 68.868 0.041 0.000 0.871 16 T HN 0.369 nan 8.240 nan 0.000 0.454 17 Y N 2.029 122.302 120.300 -0.044 0.000 2.165 17 Y HA -0.149 4.401 4.550 -0.000 0.000 0.286 17 Y C 2.001 177.852 175.900 -0.081 0.000 1.155 17 Y CA 0.947 59.015 58.100 -0.053 0.000 1.164 17 Y CB -0.436 38.000 38.460 -0.041 0.000 0.978 17 Y HN 0.065 nan 8.280 nan 0.000 0.513 18 I N -0.450 120.049 120.570 -0.117 0.000 2.226 18 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 18 I C 2.451 178.395 176.117 -0.288 0.000 1.100 18 I CA 1.569 62.726 61.300 -0.238 0.000 1.374 18 I CB -1.631 36.306 38.000 -0.105 0.000 1.057 18 I HN 0.208 nan 8.210 nan 0.000 0.413 19 S N 0.807 116.368 115.700 -0.231 0.000 2.370 19 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 19 S C 2.097 176.495 174.600 -0.337 0.000 1.033 19 S CA 2.167 60.181 58.200 -0.310 0.000 1.011 19 S CB -0.620 62.462 63.200 -0.198 0.000 0.852 19 S HN 0.708 nan 8.310 nan 0.000 0.457 20 T N 0.517 114.915 114.554 -0.261 0.000 2.833 20 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 20 T C 1.660 176.195 174.700 -0.274 0.000 1.054 20 T CA 0.854 62.803 62.100 -0.251 0.000 1.135 20 T CB -0.211 68.554 68.868 -0.171 0.000 0.869 20 T HN 0.156 nan 8.240 nan 0.000 0.466 21 K N 1.124 121.319 120.400 -0.340 0.000 2.103 21 K HA 0.198 4.518 4.320 -0.000 0.000 0.204 21 K C 2.359 178.848 176.600 -0.186 0.000 1.052 21 K CA 0.722 56.851 56.287 -0.264 0.000 0.945 21 K CB -0.662 31.594 32.500 -0.406 0.000 0.722 21 K HN 0.411 nan 8.250 nan 0.000 0.443 22 L N 0.657 121.696 121.223 -0.307 0.000 2.046 22 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 22 L C 2.408 179.134 176.870 -0.240 0.000 1.077 22 L CA 0.982 55.621 54.840 -0.335 0.000 0.747 22 L CB -0.412 41.211 42.059 -0.728 0.000 0.896 22 L HN 0.065 nan 8.230 nan 0.000 0.432 23 I N -0.376 119.998 120.570 -0.326 0.000 2.179 23 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 23 I C 2.629 178.652 176.117 -0.156 0.000 1.088 23 I CA 1.419 62.559 61.300 -0.268 0.000 1.357 23 I CB -0.331 37.339 38.000 -0.550 0.000 1.051 23 I HN 0.323 nan 8.210 nan 0.000 0.409 24 E N 0.891 121.013 120.200 -0.129 0.000 2.085 24 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 24 E C 2.293 178.902 176.600 0.015 0.000 0.994 24 E CA 1.637 58.008 56.400 -0.048 0.000 0.801 24 E CB 0.132 29.828 29.700 -0.007 0.000 0.743 24 E HN 0.290 nan 8.360 nan 0.000 0.453 25 V N 0.451 120.406 119.914 0.069 0.000 2.295 25 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 25 V C 2.563 178.727 176.094 0.118 0.000 1.049 25 V CA 1.694 64.060 62.300 0.110 0.000 1.024 25 V CB -0.518 31.398 31.823 0.156 0.000 0.648 25 V HN 0.537 nan 8.190 nan 0.000 0.447 26 C N -0.317 119.066 119.300 0.137 0.000 2.432 26 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 26 C C 2.770 177.844 174.990 0.139 0.000 1.249 26 C CA 0.672 59.792 59.018 0.171 0.000 1.725 26 C CB -0.991 26.911 27.740 0.270 0.000 2.028 26 C HN 0.572 nan 8.230 nan 0.000 0.477 27 E N -0.141 120.126 120.200 0.111 0.000 2.085 27 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 27 E C 1.959 178.592 176.600 0.055 0.000 0.994 27 E CA 1.140 57.592 56.400 0.085 0.000 0.801 27 E CB -0.677 29.047 29.700 0.040 0.000 0.743 27 E HN 0.733 nan 8.360 nan 0.000 0.453 28 H N 0.324 119.376 119.070 -0.030 0.000 2.423 28 H HA -0.016 4.540 4.556 -0.000 0.000 0.297 28 H C 1.462 176.772 175.328 -0.030 0.000 1.075 28 H CA 0.967 56.980 56.048 -0.058 0.000 1.342 28 H CB 0.573 30.258 29.762 -0.129 0.000 1.395 28 H HN 0.077 nan 8.280 nan 0.000 0.530 29 Q N 0.575 120.430 119.800 0.092 0.000 2.403 29 Q HA -0.001 4.339 4.340 -0.000 0.000 0.203 29 Q C 0.145 176.166 176.000 0.035 0.000 0.932 29 Q CA -0.020 55.821 55.803 0.063 0.000 0.945 29 Q CB 0.087 28.876 28.738 0.084 0.000 1.045 29 Q HN 0.472 nan 8.270 nan 0.000 0.511 30 N N 0.256 118.971 118.700 0.025 0.000 2.741 30 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 30 N C -0.504 175.037 175.510 0.052 0.000 1.115 30 N CA 0.604 53.669 53.050 0.025 0.000 0.724 30 N CB -1.770 36.715 38.487 -0.004 0.000 1.090 30 N HN 0.352 nan 8.380 nan 0.000 0.558 31 I N 1.019 121.637 120.570 0.080 0.000 2.441 31 I HA 0.041 4.211 4.170 -0.000 0.000 0.287 31 I C 0.901 177.091 176.117 0.122 0.000 1.049 31 I CA -0.128 61.227 61.300 0.092 0.000 1.381 31 I CB 0.686 38.751 38.000 0.108 0.000 1.409 31 I HN -0.203 nan 8.210 nan 0.000 0.523 32 K N 5.581 126.042 120.400 0.101 0.000 2.310 32 K HA 0.261 4.581 4.320 -0.000 0.000 0.290 32 K C -0.231 176.450 176.600 0.135 0.000 1.077 32 K CA -0.208 56.153 56.287 0.124 0.000 0.922 32 K CB 0.697 33.247 32.500 0.083 0.000 1.057 32 K HN 0.725 nan 8.250 nan 0.000 0.479 33 S N 2.902 118.740 115.700 0.231 0.000 2.667 33 S HA 0.743 5.212 4.470 -0.000 0.000 0.292 33 S C -1.347 173.351 174.600 0.163 0.000 1.126 33 S CA -1.035 57.296 58.200 0.218 0.000 0.881 33 S CB 1.526 64.949 63.200 0.371 0.000 1.132 33 S HN 0.353 nan 8.310 nan 0.000 0.492 34 L N 0.458 121.697 121.223 0.027 0.000 2.472 34 L HA 0.776 5.116 4.340 -0.000 0.000 0.260 34 L C -1.554 175.362 176.870 0.078 0.000 0.963 34 L CA -0.364 54.274 54.840 -0.337 0.000 0.829 34 L CB 1.862 43.550 42.059 -0.619 0.000 1.348 34 L HN 1.139 nan 8.230 nan 0.000 0.408 35 C N 5.748 125.129 119.300 0.135 0.000 2.322 35 C HA 0.691 5.151 4.460 -0.000 0.000 0.324 35 C C -0.386 174.656 174.990 0.086 0.000 1.249 35 C CA -0.822 58.359 59.018 0.272 0.000 1.453 35 C CB -0.401 27.556 27.740 0.362 0.000 2.145 35 C HN 0.797 nan 8.230 nan 0.000 0.466 36 L N 4.506 125.766 121.223 0.061 0.000 2.379 36 L HA 0.542 4.882 4.340 -0.000 0.000 0.269 36 L C -0.033 176.875 176.870 0.063 0.000 1.084 36 L CA -0.316 54.562 54.840 0.063 0.000 0.802 36 L CB 0.917 43.028 42.059 0.086 0.000 1.175 36 L HN 0.501 nan 8.230 nan 0.000 0.448 37 K N 2.304 122.753 120.400 0.081 0.000 2.920 37 K HA 0.328 4.648 4.320 -0.000 0.000 0.175 37 K C -2.288 174.330 176.600 0.030 0.000 1.099 37 K CA -1.672 54.639 56.287 0.040 0.000 0.939 37 K CB 0.937 33.458 32.500 0.034 0.000 1.148 37 K HN 0.036 nan 8.250 nan 0.000 0.613 38 P HA -0.129 nan 4.420 nan 0.000 0.216 38 P C -0.407 176.801 177.300 -0.153 0.000 1.150 38 P CA 0.652 63.719 63.100 -0.055 0.000 0.837 38 P CB 0.318 32.063 31.700 0.076 0.000 0.786 39 V N -0.733 119.149 119.914 -0.054 0.000 2.448 39 V HA 0.696 4.816 4.120 -0.000 0.000 0.295 39 V C -0.028 176.079 176.094 0.021 0.000 1.025 39 V CA -0.842 61.432 62.300 -0.043 0.000 0.859 39 V CB 1.248 33.073 31.823 0.004 0.000 0.988 39 V HN 0.015 nan 8.190 nan 0.000 0.431 40 A N 3.827 126.641 122.820 -0.011 0.000 2.515 40 A HA 1.022 5.342 4.320 -0.000 0.000 0.296 40 A C -0.366 177.260 177.584 0.071 0.000 1.094 40 A CA -0.464 51.590 52.037 0.029 0.000 0.718 40 A CB 2.221 21.215 19.000 -0.010 0.000 1.307 40 A HN 1.065 nan 8.150 nan 0.000 0.408 41 S N -0.578 115.180 115.700 0.097 0.000 2.564 41 S HA 0.841 5.311 4.470 -0.000 0.000 0.274 41 S C -0.043 174.600 174.600 0.071 0.000 1.124 41 S CA -0.312 57.963 58.200 0.124 0.000 0.869 41 S CB 1.277 64.577 63.200 0.168 0.000 1.105 41 S HN 2.683 nan 8.310 nan 0.000 0.472 42 G N 1.117 109.956 108.800 0.065 0.000 3.313 42 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.563 42 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.563 42 G C -0.596 174.323 174.900 0.031 0.000 1.037 42 G CA -0.443 44.682 45.100 0.043 0.000 0.848 42 G HN 0.953 nan 8.290 nan 0.000 0.416 43 Q N 1.229 121.044 119.800 0.025 0.000 2.314 43 Q HA 0.525 4.865 4.340 -0.000 0.000 0.258 43 Q C 1.282 177.294 176.000 0.020 0.000 0.954 43 Q CA 0.237 56.050 55.803 0.018 0.000 0.890 43 Q CB 0.740 29.485 28.738 0.013 0.000 1.210 43 Q HN 0.928 nan 8.270 nan 0.000 0.410 49 L N 1.196 122.428 121.223 0.015 0.000 2.358 49 L HA 0.551 4.891 4.340 -0.000 0.000 0.268 49 L C 0.026 176.906 176.870 0.017 0.000 1.032 49 L CA -1.246 53.603 54.840 0.016 0.000 0.805 49 L CB 1.320 43.400 42.059 0.036 0.000 1.253 49 L HN 0.106 nan 8.230 nan 0.000 0.452 50 C N 0.677 119.983 119.300 0.010 0.000 2.652 50 C HA 0.029 4.489 4.460 -0.000 0.000 0.412 50 C C 1.828 176.835 174.990 0.029 0.000 1.294 50 C CA -0.459 58.568 59.018 0.016 0.000 2.127 50 C CB 0.260 28.004 27.740 0.007 0.000 2.691 50 C HN 1.019 nan 8.230 nan 0.000 0.615 51 E N 0.998 121.217 120.200 0.032 0.000 2.085 51 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 51 E C 0.788 177.413 176.600 0.040 0.000 0.994 51 E CA 1.946 58.368 56.400 0.037 0.000 0.801 51 E CB -0.202 29.518 29.700 0.033 0.000 0.743 51 E HN 0.680 nan 8.360 nan 0.000 0.453 52 D N 0.729 121.151 120.400 0.038 0.000 2.144 52 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 52 D C 2.218 178.542 176.300 0.041 0.000 0.978 52 D CA 1.054 55.077 54.000 0.038 0.000 0.833 52 D CB -0.130 40.692 40.800 0.037 0.000 0.961 52 D HN 0.141 nan 8.370 nan 0.000 0.470 53 V N 1.000 120.938 119.914 0.040 0.000 2.295 53 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 53 V C 2.474 178.607 176.094 0.065 0.000 1.049 53 V CA 1.669 63.999 62.300 0.049 0.000 1.024 53 V CB -0.409 31.436 31.823 0.036 0.000 0.648 53 V HN 0.081 nan 8.190 nan 0.000 0.447 54 E N 0.626 120.865 120.200 0.066 0.000 2.085 54 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 54 E C 2.332 178.972 176.600 0.067 0.000 0.994 54 E CA 1.865 58.316 56.400 0.085 0.000 0.801 54 E CB -0.478 29.273 29.700 0.084 0.000 0.743 54 E HN 0.529 nan 8.360 nan 0.000 0.453 55 S N -0.330 115.400 115.700 0.051 0.000 2.370 55 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 55 S C 1.973 176.581 174.600 0.014 0.000 1.033 55 S CA 1.318 59.538 58.200 0.034 0.000 1.011 55 S CB -0.298 62.923 63.200 0.035 0.000 0.852 55 S HN 0.298 nan 8.310 nan 0.000 0.457 56 I N 1.198 121.790 120.570 0.037 0.000 2.233 56 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 56 I C 1.994 178.186 176.117 0.125 0.000 1.093 56 I CA 0.936 62.279 61.300 0.071 0.000 1.380 56 I CB -0.346 37.722 38.000 0.113 0.000 1.067 56 I HN 0.214 nan 8.210 nan 0.000 0.413 57 L N 0.393 121.667 121.223 0.086 0.000 2.079 57 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 57 L C 2.305 178.997 176.870 -0.298 0.000 1.081 57 L CA 1.199 56.042 54.840 0.006 0.000 0.752 57 L CB -0.823 41.254 42.059 0.030 0.000 0.896 57 L HN 0.353 nan 8.230 nan 0.000 0.433 58 N N 0.349 118.905 118.700 -0.240 0.000 2.120 58 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 58 N C 1.897 177.327 175.510 -0.134 0.000 1.024 58 N CA 1.553 54.472 53.050 -0.219 0.000 0.852 58 N CB -0.135 38.346 38.487 -0.010 0.000 1.003 58 N HN 0.312 nan 8.380 nan 0.000 0.424 59 A N -0.029 122.724 122.820 -0.111 0.000 1.972 59 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 59 A C 1.286 178.733 177.584 -0.229 0.000 1.169 59 A CA 1.055 52.985 52.037 -0.179 0.000 0.635 59 A CB -0.668 18.178 19.000 -0.257 0.000 0.810 59 A HN 0.326 nan 8.150 nan 0.000 0.446 60 Y N -0.648 119.642 120.300 -0.017 0.000 2.462 60 Y HA 0.188 4.738 4.550 -0.000 0.000 0.293 60 Y C 0.589 176.454 175.900 -0.059 0.000 1.195 60 Y CA 0.194 58.310 58.100 0.027 0.000 1.276 60 Y CB -0.312 38.265 38.460 0.196 0.000 1.082 60 Y HN 0.334 nan 8.280 nan 0.000 0.514 61 K N 0.053 120.455 120.400 0.003 0.000 3.035 61 K HA -0.320 3.999 4.320 -0.000 0.000 0.262 61 K C -0.596 176.050 176.600 0.076 0.000 1.024 61 K CA 1.112 57.417 56.287 0.030 0.000 0.748 61 K CB -2.087 30.446 32.500 0.054 0.000 1.247 61 K HN 0.709 nan 8.250 nan 0.000 0.482 62 H N -2.611 116.515 119.070 0.094 0.000 2.861 62 H HA -0.203 4.353 4.556 -0.000 0.000 0.289 62 H C 1.359 176.675 175.328 -0.020 0.000 1.176 62 H CA 1.491 57.576 56.048 0.061 0.000 1.146 62 H CB -0.875 28.913 29.762 0.042 0.000 1.330 62 H HN 0.455 nan 8.280 nan 0.000 0.379 63 K N -0.131 120.220 120.400 -0.082 0.000 2.148 63 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 63 K C -0.050 176.215 176.600 -0.557 0.000 1.050 63 K CA 0.970 57.031 56.287 -0.377 0.000 0.942 63 K CB 0.256 32.385 32.500 -0.619 0.000 0.724 63 K HN 0.155 nan 8.250 nan 0.000 0.446 64 F N 0.053 119.998 119.950 -0.008 0.000 2.556 64 F HA 0.224 4.751 4.527 -0.000 0.000 0.327 64 F C 0.579 176.398 175.800 0.031 0.000 1.059 64 F CA -1.025 56.956 58.000 -0.032 0.000 0.953 64 F CB 1.461 40.383 39.000 -0.130 0.000 1.227 64 F HN -0.162 nan 8.300 nan 0.000 0.478 65 T N -1.793 112.905 114.554 0.240 0.000 2.944 65 T HA 0.613 4.963 4.350 -0.000 0.000 0.284 65 T C 0.909 175.697 174.700 0.147 0.000 1.010 65 T CA -0.266 61.933 62.100 0.165 0.000 1.025 65 T CB 1.612 70.552 68.868 0.119 0.000 1.079 65 T HN 0.700 nan 8.240 nan 0.000 0.516 66 A N 0.950 123.840 122.820 0.117 0.000 1.940 66 A HA 0.180 4.500 4.320 -0.000 0.000 0.219 66 A C 2.537 180.168 177.584 0.079 0.000 1.176 66 A CA 1.745 53.835 52.037 0.088 0.000 0.631 66 A CB -1.470 17.567 19.000 0.062 0.000 0.814 66 A HN 1.253 nan 8.150 nan 0.000 0.446 67 A N -0.483 122.385 122.820 0.080 0.000 2.015 67 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 67 A C 1.851 179.532 177.584 0.161 0.000 1.163 67 A CA 1.441 53.532 52.037 0.089 0.000 0.646 67 A CB -0.373 18.668 19.000 0.068 0.000 0.806 67 A HN 0.641 nan 8.150 nan 0.000 0.448 68 E N -0.628 119.654 120.200 0.136 0.000 2.285 68 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 68 E C 1.750 178.409 176.600 0.098 0.000 0.997 68 E CA 1.245 57.701 56.400 0.094 0.000 0.845 68 E CB -0.102 29.642 29.700 0.072 0.000 0.782 68 E HN 0.935 nan 8.360 nan 0.000 0.491 69 I N -2.939 117.727 120.570 0.160 0.000 4.139 69 I HA 0.186 4.356 4.170 -0.000 0.000 0.320 69 I C 0.568 176.860 176.117 0.291 0.000 1.290 69 I CA -0.255 61.147 61.300 0.170 0.000 1.253 69 I CB 0.600 38.631 38.000 0.052 0.000 1.122 69 I HN -0.188 nan 8.210 nan 0.000 0.421 70 N N 1.043 119.840 118.700 0.163 0.000 2.269 70 N HA 0.251 4.991 4.740 -0.000 0.000 0.304 70 N C -0.374 174.895 175.510 -0.402 0.000 1.072 70 N CA -0.455 52.539 53.050 -0.092 0.000 0.802 70 N CB 3.031 41.475 38.487 -0.071 0.000 1.348 70 N HN 0.173 nan 8.380 nan 0.000 0.484 71 L N 4.027 124.826 121.223 -0.706 0.000 2.445 71 L HA 0.568 4.908 4.340 -0.000 0.000 0.207 71 L C 0.095 176.705 176.870 -0.434 0.000 1.053 71 L CA 0.630 55.005 54.840 -0.776 0.000 0.841 71 L CB 0.216 41.612 42.059 -1.105 0.000 1.074 71 L HN 0.645 nan 8.230 nan 0.000 0.479 72 I N -0.708 119.627 120.570 -0.391 0.000 2.686 72 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 72 I C -1.159 174.677 176.117 -0.467 0.000 1.114 72 I CA -0.244 60.806 61.300 -0.417 0.000 1.038 72 I CB 2.072 39.825 38.000 -0.411 0.000 1.238 72 I HN -0.111 nan 8.210 nan 0.000 0.420 73 S N 5.971 121.324 115.700 -0.579 0.000 2.557 73 S HA 0.650 5.120 4.470 -0.000 0.000 0.291 73 S C -1.108 173.106 174.600 -0.642 0.000 1.116 73 S CA -0.360 57.557 58.200 -0.472 0.000 0.992 73 S CB 1.143 64.203 63.200 -0.233 0.000 1.028 73 S HN 0.357 nan 8.310 nan 0.000 0.484 74 F N 1.791 121.723 119.950 -0.030 0.000 2.523 74 F HA 0.535 5.062 4.527 -0.000 0.000 0.329 74 F C 1.595 177.384 175.800 -0.017 0.000 1.061 74 F CA -0.979 57.006 58.000 -0.025 0.000 0.967 74 F CB 1.072 40.056 39.000 -0.026 0.000 1.218 74 F HN 0.477 nan 8.300 nan 0.000 0.480 75 N N -0.311 118.499 118.700 0.183 0.000 2.368 75 N HA 0.020 4.760 4.740 -0.000 0.000 0.178 75 N C -0.171 175.383 175.510 0.074 0.000 1.076 75 N CA 0.274 53.380 53.050 0.093 0.000 0.889 75 N CB 0.401 38.922 38.487 0.056 0.000 1.040 75 N HN 0.620 nan 8.380 nan 0.000 0.463 76 Q N 0.492 120.336 119.800 0.075 0.000 2.314 76 Q HA 0.307 4.647 4.340 -0.000 0.000 0.258 76 Q C -0.302 175.715 176.000 0.029 0.000 0.954 76 Q CA -0.288 55.535 55.803 0.033 0.000 0.890 76 Q CB 1.257 29.997 28.738 0.003 0.000 1.210 76 Q HN 0.108 nan 8.270 nan 0.000 0.410 77 A N 3.535 126.366 122.820 0.018 0.000 3.051 77 A HA 0.320 4.640 4.320 -0.000 0.000 0.257 77 A C 0.108 177.685 177.584 -0.011 0.000 1.785 77 A CA -0.230 51.815 52.037 0.012 0.000 1.420 77 A CB -0.913 18.095 19.000 0.014 0.000 1.063 77 A HN 0.467 nan 8.150 nan 0.000 0.630 78 V N -3.250 116.644 119.914 -0.035 0.000 3.119 78 V HA 0.914 5.034 4.120 -0.000 0.000 0.311 78 V C 0.430 176.457 176.094 -0.111 0.000 1.259 78 V CA -0.958 61.300 62.300 -0.070 0.000 1.067 78 V CB 0.772 32.538 31.823 -0.096 0.000 1.123 78 V HN 1.033 nan 8.190 nan 0.000 0.463 79 A N 1.947 124.670 122.820 -0.162 0.000 2.566 79 A HA 0.368 4.688 4.320 -0.000 0.000 0.245 79 A C -0.852 176.546 177.584 -0.310 0.000 1.056 79 A CA 0.081 51.989 52.037 -0.215 0.000 0.757 79 A CB -0.521 18.291 19.000 -0.314 0.000 0.979 79 A HN 0.870 nan 8.150 nan 0.000 0.508 80 P HA -0.223 nan 4.420 nan 0.000 0.218 80 P C 0.950 177.969 177.300 -0.467 0.000 1.149 80 P CA 1.946 64.866 63.100 -0.300 0.000 0.817 80 P CB -0.212 31.496 31.700 0.013 0.000 0.785 81 H N 0.635 119.597 119.070 -0.181 0.000 2.518 81 H HA -0.060 4.496 4.556 -0.000 0.000 0.289 81 H C 1.865 177.078 175.328 -0.191 0.000 1.051 81 H CA 1.186 57.141 56.048 -0.155 0.000 1.280 81 H CB -1.594 28.137 29.762 -0.051 0.000 1.380 81 H HN 0.269 nan 8.280 nan 0.000 0.566 82 I N -2.233 117.901 120.570 -0.726 0.000 2.494 82 I HA -0.005 4.165 4.170 -0.000 0.000 0.250 82 I C 1.455 177.403 176.117 -0.281 0.000 1.112 82 I CA 0.408 61.433 61.300 -0.459 0.000 1.438 82 I CB -0.174 37.531 38.000 -0.492 0.000 1.111 82 I HN 0.047 nan 8.210 nan 0.000 0.431 83 I N 2.737 123.075 120.570 -0.386 0.000 2.286 83 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 83 I C 3.056 178.981 176.117 -0.320 0.000 1.115 83 I CA 1.577 62.690 61.300 -0.313 0.000 1.392 83 I CB -1.689 36.170 38.000 -0.235 0.000 1.065 83 I HN 0.343 nan 8.210 nan 0.000 0.418 84 A N 1.005 123.447 122.820 -0.630 0.000 1.883 84 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 84 A C 2.582 180.140 177.584 -0.044 0.000 1.186 84 A CA 2.161 54.047 52.037 -0.252 0.000 0.624 84 A CB -0.814 18.038 19.000 -0.246 0.000 0.822 84 A HN 0.410 nan 8.150 nan 0.000 0.444 85 A N -0.613 122.180 122.820 -0.044 0.000 1.930 85 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 85 A C 2.043 179.633 177.584 0.010 0.000 1.175 85 A CA 1.725 53.773 52.037 0.019 0.000 0.627 85 A CB -0.302 18.735 19.000 0.063 0.000 0.815 85 A HN 0.335 nan 8.150 nan 0.000 0.443 86 K N -0.008 120.383 120.400 -0.015 0.000 2.148 86 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 86 K C 1.857 178.468 176.600 0.018 0.000 1.050 86 K CA 1.786 58.072 56.287 -0.002 0.000 0.942 86 K CB -0.948 31.542 32.500 -0.016 0.000 0.724 86 K HN 0.703 nan 8.250 nan 0.000 0.446 87 T N -1.336 113.239 114.554 0.035 0.000 3.086 87 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 87 T C 0.233 174.969 174.700 0.061 0.000 1.074 87 T CA -0.342 61.795 62.100 0.061 0.000 0.988 87 T CB -0.033 68.898 68.868 0.105 0.000 0.988 87 T HN 0.060 nan 8.240 nan 0.000 0.530 88 K N 0.541 120.972 120.400 0.052 0.000 3.125 88 K HA -0.119 4.201 4.320 -0.000 0.000 0.268 88 K C 0.075 176.711 176.600 0.059 0.000 1.078 88 K CA 0.799 57.115 56.287 0.048 0.000 0.775 88 K CB -2.819 29.702 32.500 0.035 0.000 1.253 88 K HN 0.728 nan 8.250 nan 0.000 0.486 89 V N -2.842 117.125 119.914 0.087 0.000 2.960 89 V HA 0.681 4.801 4.120 -0.000 0.000 0.315 89 V C -0.078 176.080 176.094 0.108 0.000 1.087 89 V CA -1.048 61.312 62.300 0.099 0.000 0.982 89 V CB 2.755 34.653 31.823 0.124 0.000 1.039 89 V HN 0.062 nan 8.190 nan 0.000 0.437 90 D N 2.133 122.584 120.400 0.084 0.000 2.185 90 D HA 0.553 5.193 4.640 -0.000 0.000 0.247 90 D C -0.523 175.817 176.300 0.066 0.000 1.027 90 D CA -0.081 53.962 54.000 0.072 0.000 0.861 90 D CB 2.556 43.387 40.800 0.052 0.000 1.202 90 D HN 0.609 nan 8.370 nan 0.000 0.453 91 I N 1.615 122.214 120.570 0.048 0.000 2.310 91 I HA 0.050 4.220 4.170 -0.000 0.000 0.287 91 I C 0.557 176.632 176.117 -0.069 0.000 1.073 91 I CA -0.306 60.969 61.300 -0.041 0.000 1.216 91 I CB 0.788 38.729 38.000 -0.099 0.000 1.415 91 I HN 0.071 nan 8.210 nan 0.000 0.480 92 S N 6.230 121.898 115.700 -0.054 0.000 2.475 92 S HA 0.328 4.798 4.470 -0.000 0.000 0.281 92 S C 1.473 176.072 174.600 -0.003 0.000 1.198 92 S CA -0.738 57.456 58.200 -0.010 0.000 1.063 92 S CB 0.776 63.979 63.200 0.005 0.000 0.972 92 S HN 0.450 nan 8.310 nan 0.000 0.486 93 I N 3.571 124.171 120.570 0.050 0.000 2.163 93 I HA -0.100 4.070 4.170 -0.000 0.000 0.243 93 I C 2.553 178.708 176.117 0.063 0.000 1.085 93 I CA 1.488 62.841 61.300 0.088 0.000 1.347 93 I CB -1.391 36.668 38.000 0.097 0.000 1.044 93 I HN 0.739 nan 8.210 nan 0.000 0.408 94 E N 1.641 121.870 120.200 0.047 0.000 2.077 94 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 94 E C 1.880 178.502 176.600 0.036 0.000 0.989 94 E CA 1.456 57.880 56.400 0.039 0.000 0.800 94 E CB -0.145 29.575 29.700 0.033 0.000 0.746 94 E HN 0.359 nan 8.360 nan 0.000 0.452 95 N N -0.140 118.576 118.700 0.026 0.000 2.188 95 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 95 N C 1.819 177.358 175.510 0.049 0.000 1.018 95 N CA 0.972 54.036 53.050 0.023 0.000 0.858 95 N CB -0.252 38.229 38.487 -0.010 0.000 0.989 95 N HN 0.234 nan 8.380 nan 0.000 0.426 96 L N 0.895 122.140 121.223 0.037 0.000 2.093 96 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 96 L C 2.424 179.388 176.870 0.157 0.000 1.085 96 L CA 0.999 55.892 54.840 0.089 0.000 0.755 96 L CB -0.299 41.791 42.059 0.051 0.000 0.904 96 L HN 0.160 nan 8.230 nan 0.000 0.435 97 K N 0.127 120.592 120.400 0.107 0.000 2.057 97 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 97 K C 2.123 178.733 176.600 0.016 0.000 1.049 97 K CA 1.542 57.874 56.287 0.074 0.000 0.931 97 K CB -0.001 32.532 32.500 0.055 0.000 0.714 97 K HN 0.358 nan 8.250 nan 0.000 0.440 98 Q N -0.581 119.236 119.800 0.028 0.000 2.119 98 Q HA -0.170 4.169 4.340 -0.000 0.000 0.201 98 Q C 1.978 177.975 176.000 -0.006 0.000 0.972 98 Q CA 1.541 57.340 55.803 -0.007 0.000 0.847 98 Q CB -0.164 28.584 28.738 0.017 0.000 0.903 98 Q HN 0.319 nan 8.270 nan 0.000 0.433 99 F N 1.073 120.979 119.950 -0.073 0.000 2.134 99 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 99 F C 1.793 177.533 175.800 -0.100 0.000 1.097 99 F CA 1.288 59.243 58.000 -0.075 0.000 1.264 99 F CB -0.044 38.924 39.000 -0.053 0.000 1.001 99 F HN -0.048 nan 8.300 nan 0.000 0.479 100 I N 0.115 120.630 120.570 -0.091 0.000 2.193 100 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 100 I C 2.200 178.042 176.117 -0.458 0.000 1.084 100 I CA 1.417 62.600 61.300 -0.196 0.000 1.365 100 I CB -0.587 37.442 38.000 0.048 0.000 1.064 100 I HN 0.090 nan 8.210 nan 0.000 0.410 101 E N 0.460 120.313 120.200 -0.579 0.000 2.265 101 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 101 E C 1.435 177.568 176.600 -0.777 0.000 0.996 101 E CA 1.192 56.895 56.400 -1.162 0.000 0.832 101 E CB -0.180 29.122 29.700 -0.664 0.000 0.756 101 E HN 0.428 nan 8.360 nan 0.000 0.491 102 D N 1.050 121.187 120.400 -0.438 0.000 2.218 102 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 102 D C 1.470 177.625 176.300 -0.242 0.000 0.976 102 D CA 0.942 54.773 54.000 -0.281 0.000 0.853 102 D CB 0.205 40.865 40.800 -0.234 0.000 0.939 102 D HN -0.097 nan 8.370 nan 0.000 0.481 103 K N -0.294 119.936 120.400 -0.284 0.000 2.432 103 K HA -0.070 4.250 4.320 -0.000 0.000 0.196 103 K C 1.275 177.915 176.600 0.067 0.000 1.038 103 K CA 0.234 56.441 56.287 -0.134 0.000 0.986 103 K CB -0.359 32.046 32.500 -0.158 0.000 0.782 103 K HN 0.367 nan 8.250 nan 0.000 0.485 104 Y N 1.968 122.208 120.300 -0.100 0.000 2.497 104 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 104 Y C 1.558 177.420 175.900 -0.063 0.000 1.137 104 Y CA 0.453 58.507 58.100 -0.077 0.000 1.285 104 Y CB -0.831 37.592 38.460 -0.061 0.000 0.991 104 Y HN 0.288 nan 8.280 nan 0.000 0.556 105 N N -0.274 118.479 118.700 0.088 0.000 2.203 105 N HA -0.018 4.722 4.740 -0.000 0.000 0.207 105 N C -0.135 175.384 175.510 0.015 0.000 1.130 105 N CA -0.004 53.069 53.050 0.038 0.000 0.861 105 N CB -0.111 38.390 38.487 0.023 0.000 1.005 105 N HN 0.279 nan 8.380 nan 0.000 0.507 106 Q N 0.628 120.434 119.800 0.010 0.000 2.299 106 Q HA 0.081 4.421 4.340 -0.000 0.000 0.246 106 Q C -0.854 175.149 176.000 0.006 0.000 0.935 106 Q CA -0.489 55.315 55.803 0.001 0.000 0.887 106 Q CB 1.022 29.750 28.738 -0.017 0.000 1.223 106 Q HN 0.109 nan 8.270 nan 0.000 0.439 107 D N 2.955 123.363 120.400 0.014 0.000 2.482 107 D HA 0.127 4.767 4.640 -0.000 0.000 0.244 107 D C -1.325 174.988 176.300 0.021 0.000 1.242 107 D CA 0.433 54.443 54.000 0.015 0.000 1.097 107 D CB -0.471 40.341 40.800 0.020 0.000 1.109 107 D HN 0.267 nan 8.370 nan 0.000 0.510 108 L N 2.280 123.504 121.223 0.002 0.000 2.422 108 L HA 0.364 4.704 4.340 -0.000 0.000 0.264 108 L C 0.765 177.621 176.870 -0.022 0.000 0.984 108 L CA -0.929 53.909 54.840 -0.002 0.000 0.819 108 L CB 2.266 44.309 42.059 -0.028 0.000 1.330 108 L HN -0.010 nan 8.230 nan 0.000 0.410 109 D N 1.509 121.902 120.400 -0.011 0.000 2.216 109 D HA 0.258 4.898 4.640 -0.000 0.000 0.208 109 D C 0.277 176.537 176.300 -0.066 0.000 0.960 109 D CA 1.357 55.343 54.000 -0.024 0.000 0.861 109 D CB 0.987 41.793 40.800 0.010 0.000 0.985 109 D HN 0.243 nan 8.370 nan 0.000 0.493 110 I N 0.839 121.354 120.570 -0.091 0.000 2.619 110 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 110 I C -1.356 174.591 176.117 -0.283 0.000 1.100 110 I CA -1.012 60.160 61.300 -0.212 0.000 1.043 110 I CB 3.045 40.885 38.000 -0.266 0.000 1.239 110 I HN -0.235 nan 8.210 nan 0.000 0.420 111 L N 6.529 127.561 121.223 -0.319 0.000 2.349 111 L HA 0.618 4.958 4.340 -0.000 0.000 0.278 111 L C -1.480 175.272 176.870 -0.197 0.000 0.996 111 L CA 0.047 54.762 54.840 -0.208 0.000 0.825 111 L CB 1.057 43.062 42.059 -0.091 0.000 1.243 111 L HN 0.247 nan 8.230 nan 0.000 0.412 112 F N 5.438 125.460 119.950 0.119 0.000 2.425 112 F HA 0.642 5.169 4.527 -0.000 0.000 0.331 112 F C -0.153 175.658 175.800 0.018 0.000 1.085 112 F CA -0.519 57.556 58.000 0.124 0.000 1.028 112 F CB 1.420 40.483 39.000 0.106 0.000 1.177 112 F HN 0.185 nan 8.300 nan 0.000 0.487 113 I N 1.365 122.011 120.570 0.127 0.000 2.476 113 I HA 0.185 4.355 4.170 -0.000 0.000 0.281 113 I C -0.522 175.383 176.117 -0.352 0.000 1.040 113 I CA -0.442 60.769 61.300 -0.148 0.000 1.094 113 I CB 1.695 39.522 38.000 -0.288 0.000 1.219 113 I HN 0.546 nan 8.210 nan 0.000 0.450 114 E N 4.843 124.929 120.200 -0.190 0.000 2.152 114 E HA 0.522 4.872 4.350 -0.000 0.000 0.285 114 E C 0.464 176.952 176.600 -0.187 0.000 1.043 114 E CA -0.381 55.922 56.400 -0.162 0.000 0.839 114 E CB 0.954 30.625 29.700 -0.047 0.000 1.069 114 E HN 0.768 nan 8.360 nan 0.000 0.399 115 G N 2.552 111.252 108.800 -0.166 0.000 2.516 115 G HA2 0.329 4.289 3.960 -0.000 0.000 0.276 115 G HA3 0.329 4.289 3.960 -0.000 0.000 0.276 115 G C 0.041 175.044 174.900 0.172 0.000 1.390 115 G CA 0.097 45.272 45.100 0.124 0.000 1.050 115 G HN 0.598 nan 8.290 nan 0.000 0.519 116 A N -0.960 122.018 122.820 0.262 0.000 2.827 116 A HA 0.680 5.000 4.320 -0.000 0.000 0.300 116 A C 0.940 178.616 177.584 0.153 0.000 1.237 116 A CA 0.930 53.094 52.037 0.212 0.000 0.964 116 A CB -0.782 18.395 19.000 0.294 0.000 1.143 116 A HN 2.295 nan 8.150 nan 0.000 0.554 117 G N -0.875 107.998 108.800 0.121 0.000 2.253 117 G HA2 0.367 4.326 3.960 -0.000 0.000 0.190 117 G HA3 0.367 4.326 3.960 -0.000 0.000 0.190 117 G C 0.434 175.373 174.900 0.065 0.000 1.274 117 G CA 0.006 45.150 45.100 0.073 0.000 1.275 117 G HN 1.220 nan 8.290 nan 0.000 0.518 118 G N -0.933 107.880 108.800 0.022 0.000 2.588 118 G HA2 0.592 4.552 3.960 -0.000 0.000 0.281 118 G HA3 0.592 4.552 3.960 -0.000 0.000 0.281 118 G C 1.114 176.004 174.900 -0.016 0.000 1.236 118 G CA 0.427 45.526 45.100 -0.002 0.000 0.969 118 G HN 1.298 nan 8.290 nan 0.000 0.504 119 L N -0.732 120.470 121.223 -0.035 0.000 2.056 119 L HA 0.146 4.486 4.340 -0.000 0.000 0.207 119 L C 2.044 178.840 176.870 -0.124 0.000 1.078 119 L CA 1.560 56.358 54.840 -0.070 0.000 0.749 119 L CB -0.349 41.676 42.059 -0.056 0.000 0.901 119 L HN 0.417 nan 8.230 nan 0.000 0.433 120 L N -0.372 120.788 121.223 -0.104 0.000 2.848 120 L HA 0.174 4.514 4.340 -0.000 0.000 0.240 120 L C 0.199 177.004 176.870 -0.109 0.000 1.232 120 L CA -0.370 54.398 54.840 -0.119 0.000 1.031 120 L CB -0.664 41.344 42.059 -0.086 0.000 1.338 120 L HN 0.013 nan 8.230 nan 0.000 0.509 121 T N 2.462 116.951 114.554 -0.107 0.000 2.867 121 T HA 0.123 4.473 4.350 -0.000 0.000 0.297 121 T C -2.237 172.395 174.700 -0.114 0.000 0.989 121 T CA -0.674 61.386 62.100 -0.067 0.000 1.159 121 T CB 0.537 69.390 68.868 -0.026 0.000 0.928 121 T HN -0.005 nan 8.240 nan 0.000 0.538 122 P HA 0.164 nan 4.420 nan 0.000 0.275 122 P C -0.162 177.218 177.300 0.133 0.000 1.228 122 P CA -0.332 62.767 63.100 -0.001 0.000 0.786 122 P CB 0.449 32.197 31.700 0.079 0.000 0.927 123 Y N -0.138 120.152 120.300 -0.017 0.000 2.462 123 Y HA 0.199 4.749 4.550 -0.000 0.000 0.253 123 Y C 1.246 177.125 175.900 -0.035 0.000 1.095 123 Y CA 0.189 58.288 58.100 -0.001 0.000 1.283 123 Y CB 0.102 38.550 38.460 -0.021 0.000 1.138 123 Y HN 0.421 nan 8.280 nan 0.000 0.522 124 S N -2.337 113.363 115.700 0.001 0.000 2.703 124 S HA 0.239 4.709 4.470 -0.000 0.000 0.273 124 S C -0.512 173.895 174.600 -0.321 0.000 1.178 124 S CA -0.756 57.353 58.200 -0.152 0.000 0.838 124 S CB 1.119 64.165 63.200 -0.257 0.000 1.178 124 S HN -0.127 nan 8.310 nan 0.000 0.494 125 D N 0.828 121.074 120.400 -0.256 0.000 2.352 125 D HA 0.140 4.779 4.640 -0.000 0.000 0.232 125 D C 1.007 177.288 176.300 -0.032 0.000 1.055 125 D CA 0.846 54.715 54.000 -0.217 0.000 0.891 125 D CB -0.277 40.435 40.800 -0.148 0.000 0.897 125 D HN 0.706 nan 8.370 nan 0.000 0.529 126 H N -2.240 116.774 119.070 -0.093 0.000 3.540 126 H HA 0.183 4.739 4.556 -0.000 0.000 0.259 126 H C -0.238 175.064 175.328 -0.043 0.000 1.197 126 H CA -0.242 55.772 56.048 -0.057 0.000 1.136 126 H CB 0.066 29.805 29.762 -0.037 0.000 1.605 126 H HN -0.021 nan 8.280 nan 0.000 0.657 127 T N -0.133 114.234 114.554 -0.310 0.000 2.900 127 T HA 0.554 4.904 4.350 -0.000 0.000 0.303 127 T C -0.098 174.495 174.700 -0.179 0.000 1.142 127 T CA -0.301 61.669 62.100 -0.216 0.000 1.007 127 T CB 2.920 71.655 68.868 -0.220 0.000 1.156 127 T HN 0.364 nan 8.240 nan 0.000 0.490 128 T N -1.302 113.122 114.554 -0.217 0.000 2.888 128 T HA 0.427 4.776 4.350 -0.000 0.000 0.288 128 T C 1.047 175.404 174.700 -0.573 0.000 1.063 128 T CA -0.699 61.201 62.100 -0.333 0.000 1.010 128 T CB 1.900 70.619 68.868 -0.248 0.000 1.214 128 T HN 0.732 nan 8.240 nan 0.000 0.533 129 Q N -0.433 118.899 119.800 -0.781 0.000 2.135 129 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 129 Q C 2.050 177.779 176.000 -0.452 0.000 0.981 129 Q CA 1.627 56.940 55.803 -0.816 0.000 0.856 129 Q CB -0.439 27.989 28.738 -0.517 0.000 0.902 129 Q HN 0.708 nan 8.270 nan 0.000 0.425 130 L N 0.577 121.587 121.223 -0.356 0.000 2.127 130 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 130 L C 1.409 178.110 176.870 -0.282 0.000 1.089 130 L CA 1.760 56.413 54.840 -0.312 0.000 0.757 130 L CB -0.255 41.624 42.059 -0.301 0.000 0.899 130 L HN 0.243 nan 8.230 nan 0.000 0.434 131 D N -0.280 119.973 120.400 -0.244 0.000 2.144 131 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 131 D C 2.052 178.294 176.300 -0.097 0.000 0.984 131 D CA 1.538 55.446 54.000 -0.153 0.000 0.834 131 D CB -0.114 40.623 40.800 -0.105 0.000 0.955 131 D HN 0.354 nan 8.370 nan 0.000 0.465 132 L N 0.818 121.991 121.223 -0.084 0.000 2.044 132 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 132 L C 2.170 178.971 176.870 -0.115 0.000 1.075 132 L CA 1.244 56.081 54.840 -0.004 0.000 0.747 132 L CB -0.518 41.650 42.059 0.181 0.000 0.903 132 L HN -0.064 nan 8.230 nan 0.000 0.435 133 I N -0.265 120.110 120.570 -0.326 0.000 2.163 133 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 133 I C 2.590 178.609 176.117 -0.163 0.000 1.085 133 I CA 1.716 62.780 61.300 -0.394 0.000 1.347 133 I CB -0.471 37.186 38.000 -0.572 0.000 1.044 133 I HN 0.315 nan 8.210 nan 0.000 0.408 134 K N 1.097 121.415 120.400 -0.137 0.000 2.097 134 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 134 K C 2.215 178.801 176.600 -0.024 0.000 1.049 134 K CA 1.410 57.658 56.287 -0.065 0.000 0.933 134 K CB -0.103 32.351 32.500 -0.077 0.000 0.717 134 K HN 0.315 nan 8.250 nan 0.000 0.442 135 A N 0.988 123.796 122.820 -0.021 0.000 1.933 135 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 135 A C 2.020 179.625 177.584 0.035 0.000 1.175 135 A CA 1.170 53.214 52.037 0.012 0.000 0.628 135 A CB -0.476 18.537 19.000 0.021 0.000 0.814 135 A HN 0.294 nan 8.150 nan 0.000 0.444 136 L N -1.720 119.529 121.223 0.043 0.000 2.156 136 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 136 L C 0.801 177.723 176.870 0.085 0.000 1.095 136 L CA 0.858 55.756 54.840 0.096 0.000 0.770 136 L CB -0.448 41.698 42.059 0.146 0.000 0.914 136 L HN 0.495 nan 8.230 nan 0.000 0.439 137 Q N 0.600 120.425 119.800 0.042 0.000 2.468 137 Q HA -0.204 4.136 4.340 -0.000 0.000 0.289 137 Q C -0.408 175.607 176.000 0.025 0.000 1.299 137 Q CA 0.639 56.460 55.803 0.030 0.000 0.838 137 Q CB -1.809 26.947 28.738 0.031 0.000 1.195 137 Q HN 0.673 nan 8.270 nan 0.000 0.456 138 I N -4.448 116.143 120.570 0.035 0.000 2.910 138 I HA 0.797 4.967 4.170 -0.000 0.000 0.310 138 I C -2.533 173.606 176.117 0.036 0.000 1.043 138 I CA -3.143 58.168 61.300 0.018 0.000 1.053 138 I CB 1.962 39.991 38.000 0.049 0.000 1.242 138 I HN -0.280 nan 8.210 nan 0.000 0.452 139 P HA 0.289 nan 4.420 nan 0.000 0.276 139 P C -0.885 176.526 177.300 0.185 0.000 1.252 139 P CA -0.374 62.772 63.100 0.077 0.000 0.802 139 P CB 1.104 32.837 31.700 0.054 0.000 1.035 140 V N 2.288 122.321 119.914 0.199 0.000 2.513 140 V HA 0.345 4.465 4.120 -0.000 0.000 0.299 140 V C -0.228 176.022 176.094 0.261 0.000 1.035 140 V CA -0.572 61.877 62.300 0.248 0.000 0.889 140 V CB 1.546 33.460 31.823 0.151 0.000 0.988 140 V HN 0.336 nan 8.190 nan 0.000 0.440 141 L N 5.779 127.172 121.223 0.284 0.000 2.294 141 L HA 0.549 4.889 4.340 -0.000 0.000 0.283 141 L C -0.648 176.318 176.870 0.161 0.000 1.015 141 L CA 0.144 55.102 54.840 0.196 0.000 0.831 141 L CB 1.071 43.215 42.059 0.141 0.000 1.217 141 L HN 0.567 nan 8.230 nan 0.000 0.420 142 L N 5.393 126.709 121.223 0.154 0.000 2.326 142 L HA 0.508 4.848 4.340 -0.000 0.000 0.278 142 L C -0.706 176.268 176.870 0.174 0.000 1.092 142 L CA -0.575 54.358 54.840 0.156 0.000 0.810 142 L CB 1.569 43.716 42.059 0.147 0.000 1.153 142 L HN 0.368 nan 8.230 nan 0.000 0.439 143 V N 3.053 123.052 119.914 0.141 0.000 2.357 143 V HA 0.342 4.462 4.120 -0.000 0.000 0.284 143 V C -0.217 175.969 176.094 0.154 0.000 1.018 143 V CA -0.453 61.929 62.300 0.137 0.000 0.841 143 V CB 1.597 33.471 31.823 0.086 0.000 0.991 143 V HN 0.760 nan 8.190 nan 0.000 0.437 144 S N 3.801 119.635 115.700 0.222 0.000 2.456 144 S HA 0.721 5.191 4.470 -0.000 0.000 0.316 144 S C 0.203 174.904 174.600 0.169 0.000 1.089 144 S CA -0.473 57.842 58.200 0.192 0.000 1.101 144 S CB 1.640 64.982 63.200 0.236 0.000 0.995 144 S HN 0.983 nan 8.310 nan 0.000 0.468 145 A N 3.947 126.838 122.820 0.118 0.000 2.362 145 A HA 0.524 4.844 4.320 -0.000 0.000 0.276 145 A C 0.050 177.692 177.584 0.096 0.000 1.153 145 A CA -0.528 51.566 52.037 0.094 0.000 0.813 145 A CB -0.085 18.955 19.000 0.067 0.000 1.081 145 A HN 0.721 nan 8.150 nan 0.000 0.507 146 I N 3.518 124.144 120.570 0.092 0.000 2.363 146 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 146 I C 0.480 176.633 176.117 0.059 0.000 1.075 146 I CA 0.536 61.889 61.300 0.089 0.000 1.333 146 I CB -0.715 37.344 38.000 0.098 0.000 1.415 146 I HN 0.845 nan 8.210 nan 0.000 0.502 147 K N 3.893 124.326 120.400 0.054 0.000 2.607 147 K HA 0.467 4.787 4.320 -0.000 0.000 0.287 147 K C -1.394 175.225 176.600 0.031 0.000 0.996 147 K CA -0.961 55.350 56.287 0.040 0.000 0.876 147 K CB 1.218 33.741 32.500 0.038 0.000 1.496 147 K HN -0.043 nan 8.250 nan 0.000 0.415 148 V N 1.556 121.485 119.914 0.024 0.000 2.509 148 V HA 0.215 4.335 4.120 -0.000 0.000 0.297 148 V C 1.410 177.490 176.094 -0.023 0.000 1.014 148 V CA 1.907 64.212 62.300 0.009 0.000 1.127 148 V CB -0.198 31.634 31.823 0.015 0.000 0.925 148 V HN 1.130 nan 8.190 nan 0.000 0.480 149 G N 3.242 112.000 108.800 -0.069 0.000 2.218 149 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 149 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 149 G C 0.964 175.710 174.900 -0.257 0.000 0.994 149 G CA 0.514 45.504 45.100 -0.184 0.000 0.637 149 G HN 1.258 nan 8.290 nan 0.000 0.505 150 C N 0.370 119.617 119.300 -0.088 0.000 2.419 150 C HA 0.354 4.814 4.460 -0.000 0.000 0.281 150 C C 2.573 177.518 174.990 -0.074 0.000 1.336 150 C CA 1.197 60.198 59.018 -0.029 0.000 1.770 150 C CB -1.352 26.411 27.740 0.037 0.000 1.929 150 C HN 0.519 nan 8.230 nan 0.000 0.509 151 I N 2.079 122.590 120.570 -0.099 0.000 2.163 151 I HA -0.133 4.037 4.170 -0.000 0.000 0.240 151 I C 2.777 178.822 176.117 -0.120 0.000 1.081 151 I CA 2.107 63.343 61.300 -0.107 0.000 1.353 151 I CB -0.812 37.141 38.000 -0.080 0.000 1.054 151 I HN 0.396 nan 8.210 nan 0.000 0.407 152 N N 0.993 119.601 118.700 -0.153 0.000 2.061 152 N HA -0.261 4.479 4.740 -0.000 0.000 0.193 152 N C 1.889 177.360 175.510 -0.066 0.000 1.030 152 N CA 2.013 54.978 53.050 -0.142 0.000 0.856 152 N CB -0.333 38.020 38.487 -0.223 0.000 1.023 152 N HN 0.440 nan 8.380 nan 0.000 0.424 153 H N -1.776 117.265 119.070 -0.048 0.000 2.389 153 H HA -0.013 4.543 4.556 -0.000 0.000 0.299 153 H C 1.594 176.878 175.328 -0.074 0.000 1.081 153 H CA 1.531 57.551 56.048 -0.047 0.000 1.345 153 H CB 0.008 29.753 29.762 -0.030 0.000 1.393 153 H HN 0.259 nan 8.280 nan 0.000 0.520 154 T N 0.961 115.516 114.554 0.001 0.000 2.737 154 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 154 T C 2.144 176.756 174.700 -0.146 0.000 1.038 154 T CA 0.839 62.862 62.100 -0.128 0.000 1.144 154 T CB -0.191 68.499 68.868 -0.296 0.000 0.866 154 T HN 0.203 nan 8.240 nan 0.000 0.434 155 L N 0.425 121.574 121.223 -0.122 0.000 2.093 155 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 155 L C 2.502 179.346 176.870 -0.044 0.000 1.085 155 L CA 1.012 55.797 54.840 -0.091 0.000 0.755 155 L CB -0.687 41.328 42.059 -0.072 0.000 0.904 155 L HN 0.234 nan 8.230 nan 0.000 0.435 156 L N -0.663 120.551 121.223 -0.015 0.000 2.012 156 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 156 L C 2.666 179.535 176.870 -0.002 0.000 1.073 156 L CA 1.632 56.476 54.840 0.007 0.000 0.748 156 L CB -0.829 41.256 42.059 0.043 0.000 0.891 156 L HN 0.273 nan 8.230 nan 0.000 0.431 157 T N 0.030 114.577 114.554 -0.013 0.000 2.708 157 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 157 T C 1.913 176.593 174.700 -0.033 0.000 1.037 157 T CA 1.319 63.406 62.100 -0.022 0.000 1.146 157 T CB -0.211 68.641 68.868 -0.026 0.000 0.865 157 T HN 0.182 nan 8.240 nan 0.000 0.435 158 I N 1.685 122.216 120.570 -0.066 0.000 2.208 158 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 158 I C 2.333 178.442 176.117 -0.014 0.000 1.097 158 I CA 1.012 62.267 61.300 -0.075 0.000 1.363 158 I CB -0.396 37.534 38.000 -0.116 0.000 1.051 158 I HN 0.189 nan 8.210 nan 0.000 0.413 159 N N 0.553 119.251 118.700 -0.003 0.000 2.188 159 N HA -0.215 4.525 4.740 -0.000 0.000 0.184 159 N C 1.788 177.310 175.510 0.020 0.000 1.018 159 N CA 1.140 54.197 53.050 0.013 0.000 0.858 159 N CB -0.331 38.160 38.487 0.007 0.000 0.989 159 N HN 0.350 nan 8.380 nan 0.000 0.426 160 E N 1.030 121.247 120.200 0.028 0.000 2.106 160 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 160 E C 1.962 178.627 176.600 0.108 0.000 0.984 160 E CA 0.667 57.110 56.400 0.072 0.000 0.806 160 E CB -0.248 29.486 29.700 0.057 0.000 0.750 160 E HN 0.285 nan 8.360 nan 0.000 0.458 161 L N 0.632 121.887 121.223 0.053 0.000 2.042 161 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 161 L C 2.458 179.364 176.870 0.061 0.000 1.076 161 L CA 1.425 56.296 54.840 0.052 0.000 0.749 161 L CB -0.682 41.382 42.059 0.008 0.000 0.893 161 L HN 0.258 nan 8.230 nan 0.000 0.432 162 N N 0.677 119.402 118.700 0.043 0.000 2.120 162 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 162 N C 1.936 177.442 175.510 -0.007 0.000 1.024 162 N CA 1.370 54.443 53.050 0.039 0.000 0.852 162 N CB -0.105 38.412 38.487 0.051 0.000 1.003 162 N HN 0.041 nan 8.380 nan 0.000 0.424 163 R N 0.010 120.482 120.500 -0.047 0.000 2.127 163 R HA -0.044 4.296 4.340 -0.000 0.000 0.238 163 R C 1.041 177.123 176.300 -0.363 0.000 1.134 163 R CA 1.581 57.564 56.100 -0.194 0.000 0.975 163 R CB -0.651 29.507 30.300 -0.236 0.000 0.865 163 R HN 0.462 nan 8.270 nan 0.000 0.447 164 H N 0.172 119.237 119.070 -0.008 0.000 2.520 164 H HA 0.236 4.792 4.556 -0.000 0.000 0.284 164 H C -0.159 175.165 175.328 -0.007 0.000 1.037 164 H CA 0.049 56.089 56.048 -0.012 0.000 1.168 164 H CB 0.181 29.927 29.762 -0.027 0.000 1.497 164 H HN 0.193 nan 8.280 nan 0.000 0.547 165 N N 0.899 119.629 118.700 0.050 0.000 2.727 165 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 165 N C -0.422 175.121 175.510 0.055 0.000 1.048 165 N CA 0.567 53.644 53.050 0.045 0.000 0.714 165 N CB -1.725 36.780 38.487 0.030 0.000 0.959 165 N HN 0.460 nan 8.380 nan 0.000 0.544 166 I N 0.472 121.079 120.570 0.061 0.000 2.312 166 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 166 I C 1.000 177.146 176.117 0.050 0.000 1.008 166 I CA -0.594 60.733 61.300 0.044 0.000 1.226 166 I CB 1.220 39.235 38.000 0.025 0.000 1.371 166 I HN -0.058 nan 8.210 nan 0.000 0.468 167 K N 6.093 126.527 120.400 0.055 0.000 2.451 167 K HA 0.139 4.459 4.320 -0.000 0.000 0.280 167 K C -0.700 175.943 176.600 0.072 0.000 1.020 167 K CA -0.464 55.868 56.287 0.075 0.000 1.008 167 K CB 0.656 33.200 32.500 0.074 0.000 0.917 167 K HN 0.400 nan 8.250 nan 0.000 0.478 168 L N 5.446 126.701 121.223 0.053 0.000 2.268 168 L HA 0.263 4.603 4.340 -0.000 0.000 0.289 168 L C 0.677 177.598 176.870 0.086 0.000 1.064 168 L CA 0.495 55.325 54.840 -0.018 0.000 0.824 168 L CB 0.850 42.710 42.059 -0.332 0.000 1.202 168 L HN 0.832 nan 8.230 nan 0.000 0.433 169 A N 3.814 126.734 122.820 0.165 0.000 2.014 169 A HA 0.520 4.840 4.320 -0.000 0.000 0.218 169 A C 1.026 178.728 177.584 0.196 0.000 1.163 169 A CA 1.065 53.248 52.037 0.243 0.000 0.652 169 A CB -0.583 18.683 19.000 0.442 0.000 0.808 169 A HN 0.974 nan 8.150 nan 0.000 0.449 170 G N -2.681 106.206 108.800 0.145 0.000 2.325 170 G HA2 0.418 4.378 3.960 -0.000 0.000 0.297 170 G HA3 0.418 4.378 3.960 -0.000 0.000 0.297 170 G C -1.170 173.829 174.900 0.165 0.000 1.448 170 G CA -0.250 44.925 45.100 0.126 0.000 0.838 170 G HN 0.879 nan 8.290 nan 0.000 0.579 171 W N 0.366 121.655 121.300 -0.018 0.000 2.844 171 W HA 0.820 5.480 4.660 -0.000 0.000 0.340 171 W C -1.806 174.708 176.519 -0.009 0.000 1.093 171 W CA -1.694 55.638 57.345 -0.021 0.000 1.212 171 W CB 1.081 30.521 29.460 -0.034 0.000 1.422 171 W HN 0.509 nan 8.180 nan 0.000 0.515 172 I N 3.195 123.808 120.570 0.072 0.000 2.465 172 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 172 I C 0.096 176.219 176.117 0.010 0.000 1.014 172 I CA -0.991 60.231 61.300 -0.130 0.000 1.093 172 I CB 2.051 40.006 38.000 -0.074 0.000 1.267 172 I HN 0.602 nan 8.210 nan 0.000 0.431 173 A N 4.754 127.479 122.820 -0.159 0.000 2.316 173 A HA 0.339 4.659 4.320 -0.000 0.000 0.311 173 A C -0.219 177.384 177.584 0.032 0.000 1.339 173 A CA -0.334 51.732 52.037 0.048 0.000 0.960 173 A CB -0.113 18.877 19.000 -0.016 0.000 1.152 173 A HN 0.669 nan 8.150 nan 0.000 0.547 174 N N 2.345 121.096 118.700 0.085 0.000 2.439 174 N HA 0.145 4.885 4.740 -0.000 0.000 0.243 174 N C -0.675 174.869 175.510 0.055 0.000 1.088 174 N CA -0.356 52.736 53.050 0.070 0.000 0.940 174 N CB 0.199 38.742 38.487 0.092 0.000 1.180 174 N HN 0.467 nan 8.380 nan 0.000 0.505 175 C N 3.877 123.195 119.300 0.030 0.000 2.700 175 C HA 0.168 4.628 4.460 -0.000 0.000 0.529 175 C C 1.604 176.589 174.990 -0.009 0.000 1.093 175 C CA -0.912 58.115 59.018 0.015 0.000 1.320 175 C CB -1.923 25.819 27.740 0.003 0.000 1.478 175 C HN 0.691 nan 8.230 nan 0.000 0.598 176 N N 0.137 118.826 118.700 -0.017 0.000 2.521 176 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 176 N C -0.262 175.209 175.510 -0.064 0.000 1.146 176 N CA 0.628 53.639 53.050 -0.066 0.000 0.893 176 N CB 0.017 38.453 38.487 -0.085 0.000 0.975 176 N HN 0.541 nan 8.380 nan 0.000 0.451 177 D N -0.023 120.354 120.400 -0.037 0.000 2.402 177 D HA 0.138 4.778 4.640 -0.000 0.000 0.252 177 D C 0.288 176.569 176.300 -0.032 0.000 1.294 177 D CA -0.460 53.519 54.000 -0.035 0.000 0.948 177 D CB 1.213 41.998 40.800 -0.024 0.000 1.202 177 D HN 0.082 nan 8.370 nan 0.000 0.561 178 S N 2.774 118.451 115.700 -0.038 0.000 2.547 178 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 178 S C 1.145 175.718 174.600 -0.045 0.000 0.980 178 S CA 0.302 58.479 58.200 -0.039 0.000 0.941 178 S CB -0.044 63.132 63.200 -0.040 0.000 0.763 178 S HN 0.368 nan 8.310 nan 0.000 0.532 179 N N 1.212 119.887 118.700 -0.042 0.000 2.463 179 N HA 0.183 4.923 4.740 -0.000 0.000 0.181 179 N C 0.039 175.517 175.510 -0.054 0.000 1.078 179 N CA 0.193 53.215 53.050 -0.047 0.000 0.902 179 N CB -0.132 38.333 38.487 -0.037 0.000 0.970 179 N HN 0.399 nan 8.380 nan 0.000 0.451 180 I N 2.152 122.697 120.570 -0.043 0.000 2.598 180 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 180 I C 0.913 176.984 176.117 -0.076 0.000 1.140 180 I CA 0.044 61.322 61.300 -0.036 0.000 1.420 180 I CB 0.024 38.020 38.000 -0.006 0.000 1.387 180 I HN -0.176 nan 8.210 nan 0.000 0.553 181 K N 5.613 125.941 120.400 -0.119 0.000 2.126 181 K HA 0.184 4.504 4.320 -0.000 0.000 0.257 181 K C -0.537 175.960 176.600 -0.173 0.000 1.007 181 K CA -0.480 55.613 56.287 -0.323 0.000 0.928 181 K CB 0.397 32.562 32.500 -0.558 0.000 1.013 181 K HN 0.356 nan 8.250 nan 0.000 0.473 182 Y N -0.603 119.701 120.300 0.005 0.000 3.168 182 Y HA -0.257 4.293 4.550 -0.000 0.000 0.207 182 Y C 0.836 176.745 175.900 0.016 0.000 1.280 182 Y CA -0.003 58.102 58.100 0.009 0.000 1.235 182 Y CB -2.590 35.874 38.460 0.007 0.000 1.370 182 Y HN 0.582 nan 8.280 nan 0.000 0.537 183 I N -0.144 120.481 120.570 0.091 0.000 2.179 183 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 183 I C 2.051 178.224 176.117 0.093 0.000 1.088 183 I CA 1.777 63.123 61.300 0.077 0.000 1.357 183 I CB -0.178 37.842 38.000 0.034 0.000 1.051 183 I HN 0.314 nan 8.210 nan 0.000 0.409 184 D N 0.570 121.018 120.400 0.081 0.000 2.178 184 D HA -0.162 4.478 4.640 -0.000 0.000 0.202 184 D C 2.073 178.430 176.300 0.094 0.000 0.974 184 D CA 1.113 55.158 54.000 0.076 0.000 0.841 184 D CB -0.167 40.664 40.800 0.052 0.000 0.953 184 D HN 0.345 nan 8.370 nan 0.000 0.478 185 E N 0.828 121.095 120.200 0.111 0.000 2.110 185 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 185 E C 2.169 178.819 176.600 0.083 0.000 0.988 185 E CA 0.801 57.252 56.400 0.087 0.000 0.804 185 E CB -0.108 29.638 29.700 0.077 0.000 0.745 185 E HN 0.366 nan 8.360 nan 0.000 0.458 186 Q N -0.079 119.784 119.800 0.105 0.000 2.079 186 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 186 Q C 2.250 178.328 176.000 0.131 0.000 0.974 186 Q CA 1.078 56.938 55.803 0.094 0.000 0.840 186 Q CB -0.116 28.681 28.738 0.098 0.000 0.898 186 Q HN 0.330 nan 8.270 nan 0.000 0.430 187 I N 1.257 121.936 120.570 0.183 0.000 2.179 187 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 187 I C 2.423 178.697 176.117 0.263 0.000 1.088 187 I CA 0.975 62.457 61.300 0.303 0.000 1.357 187 I CB -0.464 37.667 38.000 0.220 0.000 1.051 187 I HN 0.346 nan 8.210 nan 0.000 0.409 188 N N 0.487 119.281 118.700 0.156 0.000 2.166 188 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 188 N C 1.719 177.292 175.510 0.106 0.000 1.019 188 N CA 2.006 55.129 53.050 0.122 0.000 0.856 188 N CB 0.063 38.596 38.487 0.077 0.000 0.993 188 N HN 0.294 nan 8.380 nan 0.000 0.426 189 T N 1.557 116.158 114.554 0.079 0.000 2.746 189 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 189 T C 2.067 176.785 174.700 0.030 0.000 1.039 189 T CA 0.874 62.998 62.100 0.040 0.000 1.142 189 T CB -0.086 68.790 68.868 0.015 0.000 0.866 189 T HN 0.223 nan 8.240 nan 0.000 0.444 190 I N 0.998 121.585 120.570 0.027 0.000 2.226 190 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 190 I C 2.638 178.770 176.117 0.026 0.000 1.100 190 I CA 1.416 62.665 61.300 -0.085 0.000 1.374 190 I CB -0.394 37.408 38.000 -0.331 0.000 1.057 190 I HN 0.336 nan 8.210 nan 0.000 0.413 191 E N 0.559 120.891 120.200 0.219 0.000 2.077 191 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 191 E C 2.109 178.794 176.600 0.142 0.000 0.989 191 E CA 1.211 57.776 56.400 0.276 0.000 0.800 191 E CB -0.068 29.798 29.700 0.277 0.000 0.746 191 E HN 0.531 nan 8.360 nan 0.000 0.452 192 E N 0.472 120.726 120.200 0.089 0.000 2.072 192 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 192 E C 2.240 178.857 176.600 0.028 0.000 0.982 192 E CA 0.654 57.083 56.400 0.048 0.000 0.803 192 E CB 0.016 29.737 29.700 0.036 0.000 0.755 192 E HN 0.252 nan 8.360 nan 0.000 0.453 193 L N 0.884 122.118 121.223 0.018 0.000 2.131 193 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 193 L C 2.672 179.550 176.870 0.012 0.000 1.087 193 L CA 1.179 56.020 54.840 0.003 0.000 0.767 193 L CB -0.211 41.839 42.059 -0.016 0.000 0.917 193 L HN 0.146 nan 8.230 nan 0.000 0.441 194 S N -1.019 114.701 115.700 0.032 0.000 2.458 194 S HA 0.097 4.567 4.470 -0.000 0.000 0.223 194 S C 1.665 176.327 174.600 0.102 0.000 1.019 194 S CA 0.525 58.783 58.200 0.096 0.000 0.937 194 S CB 0.405 63.671 63.200 0.111 0.000 0.788 194 S HN 0.487 nan 8.310 nan 0.000 0.511 195 G N -0.124 108.701 108.800 0.040 0.000 2.159 195 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.256 195 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.256 195 G C -0.232 174.573 174.900 -0.160 0.000 0.977 195 G CA 0.407 45.458 45.100 -0.082 0.000 0.652 195 G HN 0.600 nan 8.290 nan 0.000 0.531 196 Y N 1.064 121.456 120.300 0.153 0.000 2.334 196 Y HA 0.528 5.078 4.550 -0.000 0.000 0.336 196 Y C 0.898 177.020 175.900 0.369 0.000 0.960 196 Y CA -0.864 57.386 58.100 0.251 0.000 1.164 196 Y CB 1.193 39.856 38.460 0.337 0.000 1.155 196 Y HN -0.003 nan 8.280 nan 0.000 0.478 197 K N 2.091 122.684 120.400 0.322 0.000 2.382 197 K HA 0.100 4.420 4.320 -0.000 0.000 0.275 197 K C -0.120 176.517 176.600 0.061 0.000 1.009 197 K CA -0.368 56.039 56.287 0.200 0.000 0.970 197 K CB 0.664 33.213 32.500 0.081 0.000 0.934 197 K HN 0.703 nan 8.250 nan 0.000 0.479 198 C N 3.116 122.305 119.300 -0.185 0.000 2.633 198 C HA -0.013 4.447 4.460 -0.000 0.000 0.415 198 C C 1.761 176.435 174.990 -0.527 0.000 1.393 198 C CA -0.046 58.442 59.018 -0.884 0.000 1.700 198 C CB -0.677 26.546 27.740 -0.863 0.000 2.541 198 C HN 0.869 nan 8.230 nan 0.000 0.603 199 S N 3.114 118.487 115.700 -0.545 0.000 2.406 199 S HA 0.205 4.675 4.470 -0.000 0.000 0.228 199 S C 0.519 174.967 174.600 -0.253 0.000 1.020 199 S CA 1.041 59.074 58.200 -0.278 0.000 0.965 199 S CB -0.044 63.038 63.200 -0.197 0.000 0.798 199 S HN 1.181 nan 8.310 nan 0.000 0.488 200 A N 0.754 123.380 122.820 -0.323 0.000 2.582 200 A HA 0.596 4.916 4.320 -0.000 0.000 0.297 200 A C -1.071 176.355 177.584 -0.264 0.000 1.059 200 A CA -0.767 51.120 52.037 -0.250 0.000 0.705 200 A CB 1.118 19.991 19.000 -0.211 0.000 1.279 200 A HN 0.100 nan 8.150 nan 0.000 0.404 201 K N 2.995 123.270 120.400 -0.208 0.000 2.367 201 K HA 0.570 4.890 4.320 -0.000 0.000 0.263 201 K C -1.127 175.391 176.600 -0.137 0.000 1.000 201 K CA -0.528 55.662 56.287 -0.162 0.000 0.891 201 K CB 0.448 32.869 32.500 -0.132 0.000 1.117 201 K HN 0.567 nan 8.250 nan 0.000 0.443 202 I N 3.110 123.618 120.570 -0.102 0.000 2.362 202 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 202 I C -0.073 176.035 176.117 -0.014 0.000 0.994 202 I CA -0.486 60.767 61.300 -0.079 0.000 1.158 202 I CB 1.211 39.166 38.000 -0.075 0.000 1.315 202 I HN 0.534 nan 8.210 nan 0.000 0.451 203 S N 4.039 119.726 115.700 -0.022 0.000 2.689 203 S HA 0.609 5.079 4.470 -0.000 0.000 0.306 203 S C 1.368 175.976 174.600 0.013 0.000 1.104 203 S CA -0.328 57.866 58.200 -0.011 0.000 0.973 203 S CB 1.950 65.129 63.200 -0.035 0.000 1.121 203 S HN 0.735 nan 8.310 nan 0.000 0.523 204 R N 1.088 121.574 120.500 -0.023 0.000 2.105 204 R HA -0.026 4.314 4.340 -0.000 0.000 0.239 204 R C 0.751 177.055 176.300 0.007 0.000 1.135 204 R CA 2.007 58.087 56.100 -0.033 0.000 0.967 204 R CB -1.556 28.700 30.300 -0.073 0.000 0.861 204 R HN 0.694 nan 8.270 nan 0.000 0.442 205 N N 0.698 119.393 118.700 -0.008 0.000 2.427 205 N HA 0.340 5.080 4.740 -0.000 0.000 0.269 205 N C -0.313 175.194 175.510 -0.006 0.000 1.235 205 N CA 0.548 53.594 53.050 -0.006 0.000 0.934 205 N CB 0.902 39.377 38.487 -0.020 0.000 1.121 205 N HN 0.678 nan 8.380 nan 0.000 0.480 206 A N 3.316 126.150 122.820 0.022 0.000 2.540 206 A HA 0.176 4.495 4.320 -0.000 0.000 0.239 206 A C -0.030 177.561 177.584 0.013 0.000 1.061 206 A CA 0.268 52.324 52.037 0.032 0.000 0.758 206 A CB 0.117 19.177 19.000 0.099 0.000 0.991 206 A HN 0.792 nan 8.150 nan 0.000 0.502 207 D N 0.029 120.403 120.400 -0.043 0.000 2.753 207 D HA 0.345 4.985 4.640 -0.000 0.000 0.224 207 D C 0.343 176.636 176.300 -0.012 0.000 1.213 207 D CA -0.365 53.593 54.000 -0.069 0.000 0.833 207 D CB 0.848 41.542 40.800 -0.177 0.000 1.607 207 D HN 0.430 nan 8.370 nan 0.000 0.463 208 Y N 2.213 122.576 120.300 0.106 0.000 2.457 208 Y HA 0.087 4.637 4.550 -0.000 0.000 0.292 208 Y C 1.796 177.754 175.900 0.097 0.000 1.125 208 Y CA 0.576 58.813 58.100 0.228 0.000 1.254 208 Y CB -0.601 37.952 38.460 0.154 0.000 1.012 208 Y HN 0.346 nan 8.280 nan 0.000 0.555 209 L N 0.839 121.891 121.223 -0.285 0.000 2.131 209 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 209 L C 1.550 178.329 176.870 -0.152 0.000 1.092 209 L CA 2.039 56.761 54.840 -0.197 0.000 0.759 209 L CB -0.526 41.360 42.059 -0.288 0.000 0.903 209 L HN 0.035 nan 8.230 nan 0.000 0.435 210 D N 0.284 120.524 120.400 -0.266 0.000 2.104 210 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 210 D C 2.009 178.087 176.300 -0.371 0.000 0.994 210 D CA 1.949 55.709 54.000 -0.400 0.000 0.830 210 D CB -0.437 39.957 40.800 -0.676 0.000 0.959 210 D HN 0.460 nan 8.370 nan 0.000 0.452 211 F N 0.672 120.597 119.950 -0.041 0.000 2.186 211 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 211 F C 2.453 178.248 175.800 -0.007 0.000 1.090 211 F CA 0.281 58.261 58.000 -0.033 0.000 1.307 211 F CB -0.634 38.345 39.000 -0.035 0.000 1.019 211 F HN -0.072 nan 8.300 nan 0.000 0.489 212 I N 0.057 120.728 120.570 0.168 0.000 2.142 212 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 212 I C 2.089 178.230 176.117 0.040 0.000 1.078 212 I CA 1.457 62.825 61.300 0.114 0.000 1.343 212 I CB -0.479 37.599 38.000 0.129 0.000 1.046 212 I HN 0.026 nan 8.210 nan 0.000 0.405 213 D N 0.851 121.240 120.400 -0.018 0.000 2.117 213 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 213 D C 2.360 178.623 176.300 -0.062 0.000 0.987 213 D CA 1.263 55.229 54.000 -0.056 0.000 0.829 213 D CB -0.310 40.428 40.800 -0.103 0.000 0.961 213 D HN 0.278 nan 8.370 nan 0.000 0.460 214 L N 1.051 122.229 121.223 -0.075 0.000 2.046 214 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 214 L C 2.616 179.477 176.870 -0.015 0.000 1.077 214 L CA 1.365 56.160 54.840 -0.074 0.000 0.747 214 L CB -0.567 41.434 42.059 -0.097 0.000 0.896 214 L HN 0.083 nan 8.230 nan 0.000 0.432 215 S N -0.102 115.620 115.700 0.037 0.000 2.383 215 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 215 S C 1.909 176.536 174.600 0.045 0.000 1.030 215 S CA 1.153 59.389 58.200 0.061 0.000 1.002 215 S CB -0.337 62.913 63.200 0.083 0.000 0.829 215 S HN 0.380 nan 8.310 nan 0.000 0.467 216 K N 0.925 121.340 120.400 0.026 0.000 2.209 216 K HA 0.117 4.437 4.320 -0.000 0.000 0.204 216 K C 1.951 178.568 176.600 0.028 0.000 1.048 216 K CA 1.448 57.751 56.287 0.027 0.000 0.940 216 K CB -0.446 32.063 32.500 0.015 0.000 0.729 216 K HN 0.485 nan 8.250 nan 0.000 0.451 217 I N 0.906 121.474 120.570 -0.003 0.000 2.394 217 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 217 I C 1.774 177.912 176.117 0.035 0.000 1.136 217 I CA 1.198 62.485 61.300 -0.022 0.000 1.425 217 I CB -0.204 37.714 38.000 -0.137 0.000 1.079 217 I HN 0.111 nan 8.210 nan 0.000 0.425 218 L N 0.001 121.254 121.223 0.050 0.000 2.446 218 L HA 0.150 4.490 4.340 -0.000 0.000 0.219 218 L C 1.196 178.145 176.870 0.131 0.000 1.116 218 L CA 0.099 55.016 54.840 0.127 0.000 0.844 218 L CB -0.196 41.935 42.059 0.120 0.000 0.970 218 L HN 0.094 nan 8.230 nan 0.000 0.457 219 I N 0.000 120.628 120.570 0.096 0.000 2.984 219 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 219 I CA 0.000 61.346 61.300 0.077 0.000 1.566 219 I CB 0.000 38.035 38.000 0.059 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494