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 2rir_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXLTGLKIAV IGGDARQLEI IRKLTEQQAD IYLVGFDQLD HGFTGAVKCN DATA SEQUENCE IDEIPFQQID SIILPVSATT GEGVVSTVFS NEEVVLKQDH LDRTPAHCVI DATA SEQUENCE FSGISNAYLE NIAAQAKRKL VKLFERDDIA IYNSIPTVEG TIXLAIQHTD DATA SEQUENCE YTIHGSQVAV LGLGRTGXTI ARTFAALGAN VKVGARSSAH LARITEXGLV DATA SEQUENCE PFHTDELKEH VKDIDICINT IPSXILNQTV LSSXTPKTLI LDLASRPGGT DATA SEQUENCE DFKYAEKQGI KALLAPGLPG IVAPKTAGQI LANVLSKLLA EIQAEE 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 0.000 177.580 177.584 -0.007 0.000 1.274 0 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 0 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 T N 0.451 115.004 114.554 -0.002 0.000 2.564 3 T HA -0.192 4.158 4.350 0.000 0.000 0.264 3 T C 1.176 175.878 174.700 0.002 0.000 1.100 3 T CA 2.408 64.506 62.100 -0.003 0.000 1.171 3 T CB -0.058 68.808 68.868 -0.002 0.000 0.863 3 T HN 0.564 nan 8.240 nan 0.000 0.430 4 G N 0.859 109.667 108.800 0.012 0.000 3.860 4 G HA2 0.481 4.441 3.960 0.000 0.000 0.269 4 G HA3 0.481 4.441 3.960 0.000 0.000 0.269 4 G C -0.900 174.022 174.900 0.037 0.000 1.112 4 G CA -0.212 44.901 45.100 0.021 0.000 1.674 4 G HN 0.342 nan 8.290 nan 0.000 0.628 5 L N 0.277 121.521 121.223 0.034 0.000 2.482 5 L HA 0.465 4.805 4.340 0.000 0.000 0.269 5 L C -0.666 176.234 176.870 0.050 0.000 0.967 5 L CA -0.596 54.275 54.840 0.051 0.000 0.851 5 L CB 2.137 44.223 42.059 0.045 0.000 1.242 5 L HN 0.055 nan 8.230 nan 0.000 0.404 6 K N 5.091 125.539 120.400 0.081 0.000 2.248 6 K HA 0.716 5.036 4.320 0.000 0.000 0.281 6 K C -1.092 175.574 176.600 0.109 0.000 1.054 6 K CA 0.128 56.488 56.287 0.120 0.000 0.903 6 K CB 1.014 33.623 32.500 0.181 0.000 1.077 6 K HN 0.435 nan 8.250 nan 0.000 0.474 7 I N 2.207 122.846 120.570 0.115 0.000 2.533 7 I HA 0.380 4.550 4.170 0.000 0.000 0.290 7 I C -0.693 175.490 176.117 0.109 0.000 1.056 7 I CA -1.048 60.300 61.300 0.081 0.000 1.057 7 I CB 2.204 40.222 38.000 0.030 0.000 1.240 7 I HN 0.563 nan 8.210 nan 0.000 0.423 8 A N 6.466 129.324 122.820 0.065 0.000 2.252 8 A HA 0.700 5.020 4.320 0.000 0.000 0.309 8 A C -0.536 177.080 177.584 0.054 0.000 1.285 8 A CA -0.444 51.620 52.037 0.044 0.000 0.900 8 A CB 0.693 19.643 19.000 -0.084 0.000 1.157 8 A HN 0.449 nan 8.150 nan 0.000 0.536 9 V N 4.720 124.658 119.914 0.039 0.000 2.370 9 V HA 0.356 4.476 4.120 0.000 0.000 0.279 9 V C -0.163 176.036 176.094 0.176 0.000 1.029 9 V CA -0.046 62.289 62.300 0.060 0.000 0.870 9 V CB 0.875 32.654 31.823 -0.073 0.000 0.984 9 V HN 0.711 nan 8.190 nan 0.000 0.451 10 I N 4.570 125.262 120.570 0.203 0.000 2.410 10 I HA 0.696 4.866 4.170 0.000 0.000 0.286 10 I C 0.819 177.048 176.117 0.186 0.000 1.009 10 I CA -0.325 61.099 61.300 0.207 0.000 1.111 10 I CB 1.370 39.451 38.000 0.135 0.000 1.262 10 I HN 0.850 nan 8.210 nan 0.000 0.443 11 G N 4.119 112.997 108.800 0.131 0.000 2.894 11 G HA2 0.252 4.212 3.960 0.000 0.000 0.247 11 G HA3 0.252 4.212 3.960 0.000 0.000 0.247 11 G C -0.075 174.852 174.900 0.046 0.000 1.442 11 G CA -0.321 44.744 45.100 -0.058 0.000 0.897 11 G HN 1.525 nan 8.290 nan 0.000 0.550 12 G N -1.231 107.556 108.800 -0.021 0.000 2.361 12 G HA2 0.638 4.598 3.960 0.000 0.000 0.331 12 G HA3 0.638 4.598 3.960 0.000 0.000 0.331 12 G C -0.672 174.288 174.900 0.100 0.000 1.324 12 G CA 0.581 45.747 45.100 0.110 0.000 0.984 12 G HN 1.997 nan 8.290 nan 0.000 0.586 13 D N -1.008 119.492 120.400 0.167 0.000 2.658 13 D HA 0.714 5.354 4.640 0.000 0.000 0.243 13 D C 1.924 178.469 176.300 0.409 0.000 1.159 13 D CA 0.386 54.484 54.000 0.162 0.000 1.084 13 D CB 0.243 41.059 40.800 0.025 0.000 1.227 13 D HN 1.167 nan 8.370 nan 0.000 0.636 14 A N -0.477 122.538 122.820 0.326 0.000 1.940 14 A HA -0.293 4.027 4.320 0.000 0.000 0.221 14 A C 2.133 179.852 177.584 0.225 0.000 1.190 14 A CA 2.140 54.367 52.037 0.316 0.000 0.647 14 A CB -0.979 18.147 19.000 0.210 0.000 0.821 14 A HN 0.461 nan 8.150 nan 0.000 0.457 15 R N -1.172 119.434 120.500 0.178 0.000 2.091 15 R HA -0.137 4.203 4.340 0.000 0.000 0.238 15 R C 2.375 178.745 176.300 0.117 0.000 1.136 15 R CA 1.759 57.938 56.100 0.131 0.000 0.959 15 R CB -0.338 30.035 30.300 0.123 0.000 0.856 15 R HN 0.558 nan 8.270 nan 0.000 0.437 16 Q N -0.186 119.714 119.800 0.166 0.000 2.167 16 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 16 Q C 1.731 177.737 176.000 0.009 0.000 0.970 16 Q CA 0.952 56.833 55.803 0.130 0.000 0.855 16 Q CB -0.146 28.757 28.738 0.276 0.000 0.911 16 Q HN 0.138 nan 8.270 nan 0.000 0.438 17 L N 0.425 121.690 121.223 0.070 0.000 2.042 17 L HA -0.203 4.137 4.340 0.000 0.000 0.210 17 L C 2.111 178.949 176.870 -0.053 0.000 1.076 17 L CA 1.772 56.592 54.840 -0.034 0.000 0.749 17 L CB -0.731 41.407 42.059 0.131 0.000 0.893 17 L HN 0.168 nan 8.230 nan 0.000 0.432 18 E N -0.405 119.807 120.200 0.021 0.000 2.085 18 E HA -0.202 4.148 4.350 0.000 0.000 0.194 18 E C 2.232 178.801 176.600 -0.052 0.000 0.994 18 E CA 1.348 57.754 56.400 0.011 0.000 0.801 18 E CB -0.239 29.479 29.700 0.030 0.000 0.743 18 E HN 0.468 nan 8.360 nan 0.000 0.453 19 I N -0.158 120.364 120.570 -0.081 0.000 2.202 19 I HA -0.250 3.920 4.170 0.000 0.000 0.242 19 I C 2.074 178.068 176.117 -0.205 0.000 1.091 19 I CA 0.841 62.069 61.300 -0.119 0.000 1.368 19 I CB -0.240 37.702 38.000 -0.097 0.000 1.058 19 I HN 0.106 nan 8.210 nan 0.000 0.410 20 I N 0.225 120.582 120.570 -0.355 0.000 2.127 20 I HA -0.328 3.842 4.170 0.000 0.000 0.241 20 I C 2.690 178.549 176.117 -0.430 0.000 1.075 20 I CA 1.359 62.303 61.300 -0.594 0.000 1.334 20 I CB -0.592 36.666 38.000 -1.237 0.000 1.040 20 I HN 0.129 nan 8.210 nan 0.000 0.405 21 R N 1.434 121.774 120.500 -0.268 0.000 2.206 21 R HA -0.342 3.998 4.340 0.000 0.000 0.240 21 R C 2.352 178.645 176.300 -0.012 0.000 1.117 21 R CA 2.742 58.871 56.100 0.050 0.000 0.915 21 R CB -0.332 30.035 30.300 0.112 0.000 0.888 21 R HN 0.111 nan 8.270 nan 0.000 0.432 22 K N 0.407 120.778 120.400 -0.048 0.000 2.103 22 K HA -0.105 4.215 4.320 0.000 0.000 0.207 22 K C 1.931 178.492 176.600 -0.065 0.000 1.048 22 K CA 1.665 57.922 56.287 -0.051 0.000 0.930 22 K CB -0.266 32.197 32.500 -0.061 0.000 0.716 22 K HN 0.345 nan 8.250 nan 0.000 0.444 23 L N 0.414 121.577 121.223 -0.100 0.000 2.313 23 L HA -0.066 4.274 4.340 0.000 0.000 0.214 23 L C 2.237 179.058 176.870 -0.081 0.000 1.119 23 L CA 1.506 56.287 54.840 -0.098 0.000 0.809 23 L CB -0.754 41.227 42.059 -0.130 0.000 0.933 23 L HN 0.488 nan 8.230 nan 0.000 0.449 24 T N -3.851 110.660 114.554 -0.072 0.000 2.896 24 T HA -0.149 4.201 4.350 0.000 0.000 0.263 24 T C 1.578 176.272 174.700 -0.011 0.000 1.050 24 T CA 0.697 62.779 62.100 -0.030 0.000 1.140 24 T CB -0.103 68.785 68.868 0.034 0.000 0.877 24 T HN 0.197 nan 8.240 nan 0.000 0.457 25 E N 1.137 121.334 120.200 -0.006 0.000 2.219 25 E HA -0.138 4.212 4.350 0.000 0.000 0.198 25 E C 2.100 178.691 176.600 -0.015 0.000 0.998 25 E CA 1.144 57.540 56.400 -0.005 0.000 0.818 25 E CB -0.085 29.611 29.700 -0.006 0.000 0.741 25 E HN 0.645 nan 8.360 nan 0.000 0.477 26 Q N -0.667 119.118 119.800 -0.024 0.000 2.247 26 Q HA 0.066 4.406 4.340 0.000 0.000 0.204 26 Q C -0.469 175.517 176.000 -0.023 0.000 0.872 26 Q CA -0.049 55.740 55.803 -0.024 0.000 0.951 26 Q CB 0.678 29.399 28.738 -0.028 0.000 1.099 26 Q HN 0.203 nan 8.270 nan 0.000 0.501 27 Q N -1.054 118.730 119.800 -0.026 0.000 2.481 27 Q HA -0.211 4.129 4.340 0.000 0.000 0.272 27 Q C -0.398 175.582 176.000 -0.033 0.000 1.157 27 Q CA 0.265 56.050 55.803 -0.029 0.000 0.935 27 Q CB -1.791 26.934 28.738 -0.022 0.000 1.338 27 Q HN 0.428 nan 8.270 nan 0.000 0.494 28 A N 0.773 123.569 122.820 -0.040 0.000 2.445 28 A HA 0.246 4.566 4.320 0.000 0.000 0.242 28 A C 0.117 177.661 177.584 -0.067 0.000 1.075 28 A CA -0.094 51.918 52.037 -0.042 0.000 0.777 28 A CB 0.422 19.396 19.000 -0.044 0.000 1.013 28 A HN 0.207 nan 8.150 nan 0.000 0.493 29 D N 1.688 122.048 120.400 -0.068 0.000 2.352 29 D HA 0.396 5.036 4.640 0.000 0.000 0.245 29 D C -0.380 175.815 176.300 -0.175 0.000 1.224 29 D CA 0.624 54.543 54.000 -0.136 0.000 0.879 29 D CB 0.576 41.304 40.800 -0.120 0.000 1.057 29 D HN 0.340 nan 8.370 nan 0.000 0.491 30 I N 2.218 122.646 120.570 -0.237 0.000 2.392 30 I HA 0.205 4.375 4.170 0.000 0.000 0.295 30 I C -0.448 175.455 176.117 -0.357 0.000 0.985 30 I CA -0.726 60.446 61.300 -0.214 0.000 1.221 30 I CB 0.828 38.711 38.000 -0.195 0.000 1.366 30 I HN 0.182 nan 8.210 nan 0.000 0.467 31 Y N 6.175 126.409 120.300 -0.110 0.000 2.341 31 Y HA 0.560 5.110 4.550 0.000 0.000 0.338 31 Y C -0.615 175.227 175.900 -0.095 0.000 0.965 31 Y CA -0.725 57.314 58.100 -0.103 0.000 1.108 31 Y CB 1.571 39.950 38.460 -0.135 0.000 1.180 31 Y HN 0.308 nan 8.280 nan 0.000 0.458 32 L N 5.229 126.488 121.223 0.059 0.000 2.318 32 L HA 0.586 4.926 4.340 0.000 0.000 0.277 32 L C -0.825 176.163 176.870 0.197 0.000 1.008 32 L CA -0.580 54.278 54.840 0.029 0.000 0.846 32 L CB 1.262 43.243 42.059 -0.130 0.000 1.220 32 L HN 0.494 nan 8.230 nan 0.000 0.423 33 V N 4.045 124.120 119.914 0.267 0.000 2.547 33 V HA 0.879 4.999 4.120 0.000 0.000 0.299 33 V C 0.780 177.048 176.094 0.290 0.000 1.040 33 V CA 0.412 62.855 62.300 0.238 0.000 0.913 33 V CB 1.394 33.290 31.823 0.122 0.000 0.992 33 V HN 0.979 nan 8.190 nan 0.000 0.449 34 G N 4.347 113.233 108.800 0.142 0.000 2.149 34 G HA2 -0.249 3.711 3.960 0.000 0.000 0.235 34 G HA3 -0.249 3.711 3.960 0.000 0.000 0.235 34 G C -0.271 174.474 174.900 -0.258 0.000 1.018 34 G CA 0.656 45.722 45.100 -0.057 0.000 0.728 34 G HN 1.123 nan 8.290 nan 0.000 0.508 35 F N 0.615 120.629 119.950 0.106 0.000 2.815 35 F HA 0.203 4.730 4.527 0.000 0.000 0.323 35 F C 1.772 177.621 175.800 0.082 0.000 1.151 35 F CA -0.085 57.985 58.000 0.116 0.000 1.191 35 F CB 0.422 39.450 39.000 0.048 0.000 1.069 35 F HN 0.219 nan 8.300 nan 0.000 0.514 36 D N -0.293 120.219 120.400 0.187 0.000 2.144 36 D HA -0.206 4.434 4.640 0.000 0.000 0.199 36 D C 1.563 177.934 176.300 0.119 0.000 0.984 36 D CA 1.072 55.149 54.000 0.129 0.000 0.834 36 D CB -0.087 40.766 40.800 0.089 0.000 0.955 36 D HN 0.218 nan 8.370 nan 0.000 0.465 37 Q N 0.064 119.944 119.800 0.134 0.000 2.500 37 Q HA 0.175 4.515 4.340 0.000 0.000 0.213 37 Q C 0.483 176.586 176.000 0.172 0.000 0.974 37 Q CA -0.008 55.879 55.803 0.140 0.000 0.918 37 Q CB -0.218 28.605 28.738 0.141 0.000 0.980 37 Q HN 0.399 nan 8.270 nan 0.000 0.505 38 L N 1.183 122.509 121.223 0.173 0.000 2.326 38 L HA 0.072 4.412 4.340 0.000 0.000 0.278 38 L C 0.757 177.659 176.870 0.053 0.000 1.092 38 L CA 0.083 54.983 54.840 0.100 0.000 0.810 38 L CB 0.938 43.018 42.059 0.035 0.000 1.153 38 L HN 0.222 nan 8.230 nan 0.000 0.439 39 D N 1.836 122.265 120.400 0.049 0.000 2.392 39 D HA -0.068 4.572 4.640 0.000 0.000 0.206 39 D C 0.497 176.808 176.300 0.018 0.000 1.046 39 D CA 0.087 54.107 54.000 0.033 0.000 0.865 39 D CB 0.062 40.887 40.800 0.040 0.000 0.969 39 D HN 0.689 nan 8.370 nan 0.000 0.509 40 H N -0.765 118.232 119.070 -0.122 0.000 2.511 40 H HA 0.617 5.173 4.556 0.000 0.000 0.346 40 H C 0.575 175.718 175.328 -0.308 0.000 1.128 40 H CA -0.385 55.531 56.048 -0.220 0.000 1.342 40 H CB 1.526 31.127 29.762 -0.268 0.000 1.470 40 H HN -0.008 nan 8.280 nan 0.000 0.546 41 G N 1.573 110.121 108.800 -0.420 0.000 2.568 41 G HA2 0.451 4.411 3.960 0.000 0.000 0.293 41 G HA3 0.451 4.411 3.960 0.000 0.000 0.293 41 G C -1.408 173.044 174.900 -0.747 0.000 1.347 41 G CA -0.950 43.897 45.100 -0.422 0.000 1.039 41 G HN 0.528 nan 8.290 nan 0.000 0.523 42 F N -0.982 118.840 119.950 -0.213 0.000 2.556 42 F HA 0.334 4.861 4.527 0.000 0.000 0.314 42 F C 0.565 176.287 175.800 -0.130 0.000 1.106 42 F CA -0.649 57.246 58.000 -0.175 0.000 0.911 42 F CB 2.319 41.179 39.000 -0.234 0.000 1.190 42 F HN 0.241 nan 8.300 nan 0.000 0.448 43 T N 2.379 116.974 114.554 0.069 0.000 2.778 43 T HA 0.326 4.676 4.350 0.000 0.000 0.282 43 T C 0.915 175.609 174.700 -0.011 0.000 0.983 43 T CA 1.212 63.319 62.100 0.011 0.000 1.193 43 T CB -0.106 68.766 68.868 0.007 0.000 0.938 43 T HN 1.116 nan 8.240 nan 0.000 0.523 44 G N 2.237 111.011 108.800 -0.043 0.000 2.176 44 G HA2 0.013 3.973 3.960 0.000 0.000 0.252 44 G HA3 0.013 3.973 3.960 0.000 0.000 0.252 44 G C 0.065 174.889 174.900 -0.127 0.000 1.024 44 G CA -0.161 44.890 45.100 -0.082 0.000 0.755 44 G HN 1.216 nan 8.290 nan 0.000 0.507 45 A N -0.623 122.135 122.820 -0.103 0.000 2.343 45 A HA 0.841 5.161 4.320 0.000 0.000 0.308 45 A C -0.067 177.443 177.584 -0.123 0.000 1.092 45 A CA -0.062 51.891 52.037 -0.141 0.000 0.751 45 A CB 1.940 20.886 19.000 -0.091 0.000 1.203 45 A HN 1.619 nan 8.150 nan 0.000 0.452 46 V N 1.110 120.919 119.914 -0.175 0.000 2.347 46 V HA 0.396 4.516 4.120 0.000 0.000 0.280 46 V C -0.043 176.041 176.094 -0.016 0.000 1.021 46 V CA -0.965 61.279 62.300 -0.094 0.000 0.847 46 V CB 0.621 32.380 31.823 -0.107 0.000 0.990 46 V HN 0.777 nan 8.190 nan 0.000 0.444 47 K N 4.219 124.628 120.400 0.015 0.000 2.383 47 K HA 0.497 4.817 4.320 0.000 0.000 0.286 47 K C 0.080 176.728 176.600 0.080 0.000 1.051 47 K CA -0.111 56.214 56.287 0.064 0.000 0.974 47 K CB 0.617 33.163 32.500 0.075 0.000 0.968 47 K HN 1.057 nan 8.250 nan 0.000 0.475 48 C N 0.349 119.711 119.300 0.104 0.000 3.311 48 C HA 0.463 4.923 4.460 0.000 0.000 0.366 48 C C -0.620 174.421 174.990 0.084 0.000 1.694 48 C CA -1.269 57.804 59.018 0.092 0.000 1.244 48 C CB 0.504 28.305 27.740 0.101 0.000 2.038 48 C HN 0.826 nan 8.230 nan 0.000 0.436 49 N N -0.077 118.662 118.700 0.066 0.000 2.495 49 N HA 0.443 5.183 4.740 0.000 0.000 0.280 49 N C 0.922 176.462 175.510 0.050 0.000 1.168 49 N CA -0.574 52.513 53.050 0.060 0.000 0.978 49 N CB 1.355 39.877 38.487 0.058 0.000 1.191 49 N HN 0.732 nan 8.380 nan 0.000 0.497 50 I N 0.621 121.221 120.570 0.049 0.000 2.286 50 I HA -0.259 3.911 4.170 0.000 0.000 0.248 50 I C 0.394 176.575 176.117 0.107 0.000 1.115 50 I CA 1.709 63.029 61.300 0.033 0.000 1.392 50 I CB 0.036 38.005 38.000 -0.053 0.000 1.065 50 I HN 0.571 nan 8.210 nan 0.000 0.418 51 D N 0.398 120.872 120.400 0.123 0.000 2.378 51 D HA -0.119 4.521 4.640 0.000 0.000 0.227 51 D C 1.407 177.774 176.300 0.111 0.000 1.012 51 D CA 0.606 54.702 54.000 0.161 0.000 0.905 51 D CB 0.032 40.912 40.800 0.133 0.000 0.895 51 D HN 0.480 nan 8.370 nan 0.000 0.532 52 E N -0.002 120.236 120.200 0.063 0.000 2.481 52 E HA 0.139 4.489 4.350 0.000 0.000 0.198 52 E C 0.510 177.075 176.600 -0.059 0.000 1.027 52 E CA -0.238 56.177 56.400 0.025 0.000 0.900 52 E CB 0.842 30.565 29.700 0.038 0.000 0.993 52 E HN 0.383 nan 8.360 nan 0.000 0.482 53 I N 1.533 122.008 120.570 -0.158 0.000 2.365 53 I HA 0.210 4.380 4.170 0.000 0.000 0.291 53 I C -2.317 173.523 176.117 -0.462 0.000 1.004 53 I CA -2.626 58.365 61.300 -0.515 0.000 1.311 53 I CB 1.118 38.587 38.000 -0.885 0.000 1.401 53 I HN -0.223 nan 8.210 nan 0.000 0.491 54 P HA 0.043 nan 4.420 nan 0.000 0.238 54 P C 0.331 177.488 177.300 -0.238 0.000 1.729 54 P CA 0.100 63.051 63.100 -0.248 0.000 1.055 54 P CB -0.313 31.270 31.700 -0.196 0.000 1.980 55 F N 1.530 121.404 119.950 -0.127 0.000 2.192 55 F HA -0.254 4.274 4.527 0.000 0.000 0.301 55 F C 2.419 178.188 175.800 -0.052 0.000 1.079 55 F CA 1.810 59.758 58.000 -0.087 0.000 1.303 55 F CB -0.961 38.017 39.000 -0.036 0.000 1.024 55 F HN 0.250 nan 8.300 nan 0.000 0.494 56 Q N -0.579 119.302 119.800 0.136 0.000 2.268 56 Q HA -0.231 4.109 4.340 0.000 0.000 0.210 56 Q C 1.306 177.344 176.000 0.063 0.000 0.988 56 Q CA 1.511 57.364 55.803 0.084 0.000 0.883 56 Q CB -0.438 28.338 28.738 0.064 0.000 0.911 56 Q HN 0.432 nan 8.270 nan 0.000 0.430 57 Q N -0.453 119.363 119.800 0.027 0.000 2.189 57 Q HA 0.208 4.548 4.340 0.000 0.000 0.223 57 Q C -0.397 175.617 176.000 0.023 0.000 0.828 57 Q CA -0.195 55.631 55.803 0.039 0.000 0.967 57 Q CB 0.831 29.590 28.738 0.036 0.000 1.139 57 Q HN 0.288 nan 8.270 nan 0.000 0.497 58 I N 2.384 122.936 120.570 -0.031 0.000 2.496 58 I HA -0.037 4.133 4.170 0.000 0.000 0.285 58 I C 1.141 177.231 176.117 -0.045 0.000 1.080 58 I CA 0.175 61.447 61.300 -0.047 0.000 1.404 58 I CB 0.699 38.627 38.000 -0.121 0.000 1.403 58 I HN -0.022 nan 8.210 nan 0.000 0.539 59 D N 2.631 123.020 120.400 -0.019 0.000 2.301 59 D HA 0.040 4.680 4.640 0.000 0.000 0.206 59 D C 0.557 176.816 176.300 -0.068 0.000 0.979 59 D CA 0.616 54.559 54.000 -0.094 0.000 0.874 59 D CB 0.663 41.512 40.800 0.082 0.000 0.968 59 D HN 0.442 nan 8.370 nan 0.000 0.510 60 S N -0.502 115.214 115.700 0.027 0.000 2.579 60 S HA 0.615 5.085 4.470 0.000 0.000 0.272 60 S C -1.667 172.997 174.600 0.108 0.000 1.141 60 S CA -0.687 57.569 58.200 0.093 0.000 0.843 60 S CB 1.321 64.654 63.200 0.223 0.000 1.122 60 S HN -0.051 nan 8.310 nan 0.000 0.468 61 I N 3.154 123.809 120.570 0.142 0.000 2.498 61 I HA 0.512 4.682 4.170 0.000 0.000 0.290 61 I C -1.042 175.195 176.117 0.200 0.000 1.032 61 I CA -0.611 60.777 61.300 0.147 0.000 1.073 61 I CB 1.881 39.971 38.000 0.151 0.000 1.251 61 I HN 0.536 nan 8.210 nan 0.000 0.426 62 I N 6.703 127.376 120.570 0.171 0.000 2.382 62 I HA 0.350 4.520 4.170 0.000 0.000 0.286 62 I C -0.587 175.620 176.117 0.150 0.000 1.002 62 I CA -0.587 60.821 61.300 0.179 0.000 1.135 62 I CB 1.230 39.296 38.000 0.110 0.000 1.288 62 I HN 0.217 nan 8.210 nan 0.000 0.448 63 L N 7.331 128.644 121.223 0.150 0.000 2.365 63 L HA 0.656 4.996 4.340 0.000 0.000 0.267 63 L C -2.201 174.730 176.870 0.103 0.000 1.033 63 L CA -2.033 52.879 54.840 0.119 0.000 0.802 63 L CB 0.537 42.657 42.059 0.102 0.000 1.267 63 L HN 0.222 nan 8.230 nan 0.000 0.457 64 P HA 0.172 nan 4.420 nan 0.000 0.275 64 P C 1.155 178.463 177.300 0.013 0.000 1.266 64 P CA -0.501 62.632 63.100 0.055 0.000 0.793 64 P CB 0.768 32.486 31.700 0.030 0.000 1.074 65 V N -0.781 119.119 119.914 -0.023 0.000 2.255 65 V HA -0.186 3.934 4.120 0.000 0.000 0.247 65 V C 1.457 177.451 176.094 -0.167 0.000 1.051 65 V CA 2.152 64.371 62.300 -0.135 0.000 1.018 65 V CB -0.805 30.896 31.823 -0.202 0.000 0.641 65 V HN 0.555 nan 8.190 nan 0.000 0.445 66 S N -0.467 115.164 115.700 -0.116 0.000 3.363 66 S HA 0.512 4.982 4.470 0.000 0.000 0.267 66 S C 1.262 175.835 174.600 -0.046 0.000 1.288 66 S CA 0.007 58.150 58.200 -0.094 0.000 0.948 66 S CB 0.413 63.563 63.200 -0.084 0.000 1.397 66 S HN 0.506 nan 8.310 nan 0.000 0.493 67 A N 3.750 126.555 122.820 -0.026 0.000 1.887 67 A HA -0.113 4.207 4.320 0.000 0.000 0.225 67 A C 1.422 179.018 177.584 0.020 0.000 1.464 67 A CA 2.365 54.411 52.037 0.016 0.000 0.717 67 A CB -0.957 18.067 19.000 0.040 0.000 0.848 67 A HN 0.704 nan 8.150 nan 0.000 0.477 68 T N -4.400 110.162 114.554 0.015 0.000 2.718 68 T HA 0.484 4.834 4.350 0.000 0.000 0.306 68 T C -0.185 174.488 174.700 -0.045 0.000 1.485 68 T CA 0.227 62.321 62.100 -0.009 0.000 0.997 68 T CB 0.763 69.644 68.868 0.022 0.000 1.504 68 T HN 1.076 nan 8.240 nan 0.000 0.497 69 T N -0.512 113.982 114.554 -0.100 0.000 2.788 69 T HA 0.482 4.832 4.350 0.000 0.000 0.280 69 T C 1.801 176.386 174.700 -0.192 0.000 0.984 69 T CA 0.385 62.414 62.100 -0.117 0.000 0.972 69 T CB 0.434 69.232 68.868 -0.117 0.000 1.039 69 T HN 0.898 nan 8.240 nan 0.000 0.530 70 G N -0.479 108.235 108.800 -0.143 0.000 2.450 70 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 70 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 70 G C 1.280 175.988 174.900 -0.319 0.000 1.130 70 G CA 0.407 45.416 45.100 -0.150 0.000 0.760 70 G HN 0.859 nan 8.290 nan 0.000 0.557 71 E N -0.097 119.923 120.200 -0.300 0.000 2.511 71 E HA 0.170 4.520 4.350 0.000 0.000 0.196 71 E C 1.801 178.096 176.600 -0.509 0.000 1.066 71 E CA 0.290 56.504 56.400 -0.311 0.000 0.871 71 E CB -0.058 29.543 29.700 -0.164 0.000 0.863 71 E HN 0.446 nan 8.360 nan 0.000 0.520 72 G N 1.499 109.828 108.800 -0.785 0.000 2.141 72 G HA2 -0.262 3.698 3.960 0.000 0.000 0.242 72 G HA3 -0.262 3.698 3.960 0.000 0.000 0.242 72 G C 0.197 174.955 174.900 -0.237 0.000 0.982 72 G CA 0.351 44.965 45.100 -0.810 0.000 0.662 72 G HN 0.281 nan 8.290 nan 0.000 0.527 73 V N 1.577 121.384 119.914 -0.180 0.000 2.455 73 V HA 0.592 4.712 4.120 0.000 0.000 0.273 73 V C 0.925 176.984 176.094 -0.059 0.000 1.045 73 V CA -0.426 61.824 62.300 -0.082 0.000 0.976 73 V CB 1.248 33.027 31.823 -0.074 0.000 0.993 73 V HN 0.510 nan 8.190 nan 0.000 0.475 74 V N 6.934 126.834 119.914 -0.023 0.000 2.637 74 V HA 0.174 4.294 4.120 0.000 0.000 0.296 74 V C 0.865 176.934 176.094 -0.041 0.000 1.046 74 V CA 0.264 62.556 62.300 -0.013 0.000 1.066 74 V CB 1.470 33.303 31.823 0.016 0.000 0.968 74 V HN 1.077 nan 8.190 nan 0.000 0.483 75 S N 2.413 118.084 115.700 -0.048 0.000 3.530 75 S HA 0.209 4.679 4.470 0.000 0.000 0.279 75 S C 0.401 174.936 174.600 -0.109 0.000 1.280 75 S CA -0.473 57.682 58.200 -0.075 0.000 0.946 75 S CB -0.395 62.764 63.200 -0.069 0.000 1.501 75 S HN 0.985 nan 8.310 nan 0.000 0.498 76 T N -0.601 113.871 114.554 -0.137 0.000 2.907 76 T HA 0.365 4.715 4.350 0.000 0.000 0.298 76 T C 0.882 175.422 174.700 -0.267 0.000 1.017 76 T CA -0.736 61.233 62.100 -0.218 0.000 1.118 76 T CB 1.056 69.800 68.868 -0.207 0.000 0.948 76 T HN 0.259 nan 8.240 nan 0.000 0.531 77 V N 1.799 121.449 119.914 -0.440 0.000 3.523 77 V HA 0.248 4.368 4.120 0.000 0.000 0.255 77 V C 0.760 176.463 176.094 -0.653 0.000 1.226 77 V CA 0.219 62.161 62.300 -0.596 0.000 1.092 77 V CB -0.458 30.872 31.823 -0.821 0.000 0.817 77 V HN 0.936 nan 8.190 nan 0.000 0.458 78 F N 0.790 120.622 119.950 -0.196 0.000 2.916 78 F HA 0.554 5.081 4.527 0.000 0.000 0.294 78 F C 0.641 176.362 175.800 -0.132 0.000 1.189 78 F CA -0.006 57.905 58.000 -0.147 0.000 1.369 78 F CB 0.668 39.577 39.000 -0.151 0.000 0.961 78 F HN 0.061 nan 8.300 nan 0.000 0.508 79 S N -0.358 115.330 115.700 -0.021 0.000 2.563 79 S HA 0.235 4.705 4.470 0.000 0.000 0.279 79 S C 0.201 174.786 174.600 -0.024 0.000 1.155 79 S CA -0.703 57.493 58.200 -0.007 0.000 0.928 79 S CB 0.681 63.862 63.200 -0.032 0.000 1.107 79 S HN 0.164 nan 8.310 nan 0.000 0.462 80 N N 2.252 120.951 118.700 -0.002 0.000 2.453 80 N HA 0.045 4.785 4.740 0.000 0.000 0.183 80 N C 0.034 175.537 175.510 -0.012 0.000 1.041 80 N CA 0.892 53.937 53.050 -0.009 0.000 0.900 80 N CB 0.149 38.638 38.487 0.004 0.000 0.961 80 N HN 0.648 nan 8.380 nan 0.000 0.443 81 E N 0.572 120.768 120.200 -0.007 0.000 2.231 81 E HA 0.088 4.438 4.350 0.000 0.000 0.277 81 E C -0.539 176.053 176.600 -0.012 0.000 0.999 81 E CA -0.341 56.057 56.400 -0.003 0.000 0.827 81 E CB 1.469 31.176 29.700 0.011 0.000 1.101 81 E HN 0.208 nan 8.360 nan 0.000 0.393 82 E N 2.246 122.440 120.200 -0.010 0.000 2.229 82 E HA 0.212 4.562 4.350 0.000 0.000 0.283 82 E C -1.157 175.442 176.600 -0.001 0.000 1.030 82 E CA -0.432 55.959 56.400 -0.015 0.000 0.836 82 E CB 1.013 30.703 29.700 -0.017 0.000 1.068 82 E HN 0.105 nan 8.360 nan 0.000 0.401 83 V N 5.697 125.608 119.914 -0.005 0.000 2.370 83 V HA 0.244 4.364 4.120 0.000 0.000 0.283 83 V C -0.374 175.734 176.094 0.024 0.000 1.023 83 V CA -0.700 61.610 62.300 0.016 0.000 0.857 83 V CB 1.551 33.383 31.823 0.015 0.000 0.985 83 V HN 0.523 nan 8.190 nan 0.000 0.443 84 V N 7.612 127.560 119.914 0.057 0.000 2.409 84 V HA 0.572 4.692 4.120 0.000 0.000 0.291 84 V C -0.633 175.572 176.094 0.185 0.000 1.020 84 V CA -0.704 61.642 62.300 0.076 0.000 0.848 84 V CB 1.555 33.403 31.823 0.042 0.000 0.990 84 V HN 0.747 nan 8.190 nan 0.000 0.430 85 L N 7.712 129.051 121.223 0.194 0.000 2.281 85 L HA 0.528 4.868 4.340 0.000 0.000 0.285 85 L C 0.050 177.130 176.870 0.349 0.000 1.074 85 L CA 0.572 55.609 54.840 0.328 0.000 0.817 85 L CB 0.555 42.758 42.059 0.239 0.000 1.168 85 L HN 0.718 nan 8.230 nan 0.000 0.434 86 K N 2.394 122.958 120.400 0.273 0.000 2.211 86 K HA 0.303 4.623 4.320 0.000 0.000 0.237 86 K C 0.460 176.955 176.600 -0.175 0.000 1.002 86 K CA -0.588 55.656 56.287 -0.072 0.000 0.885 86 K CB 1.519 33.797 32.500 -0.370 0.000 1.136 86 K HN 0.558 nan 8.250 nan 0.000 0.448 87 Q N 0.941 120.638 119.800 -0.173 0.000 2.135 87 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 87 Q C 0.595 176.465 176.000 -0.216 0.000 0.981 87 Q CA 2.146 57.839 55.803 -0.184 0.000 0.856 87 Q CB 0.070 28.717 28.738 -0.152 0.000 0.902 87 Q HN 0.577 nan 8.270 nan 0.000 0.425 88 D N -0.896 119.329 120.400 -0.292 0.000 2.183 88 D HA -0.151 4.489 4.640 0.000 0.000 0.203 88 D C 1.633 177.735 176.300 -0.330 0.000 0.969 88 D CA 0.921 54.754 54.000 -0.277 0.000 0.842 88 D CB -0.344 40.299 40.800 -0.261 0.000 0.957 88 D HN 0.460 nan 8.370 nan 0.000 0.484 89 H N 1.006 119.841 119.070 -0.392 0.000 2.353 89 H HA -0.062 4.494 4.556 0.000 0.000 0.298 89 H C 2.415 177.322 175.328 -0.702 0.000 1.103 89 H CA 0.739 56.272 56.048 -0.859 0.000 1.293 89 H CB -0.442 28.795 29.762 -0.876 0.000 1.372 89 H HN 0.221 nan 8.280 nan 0.000 0.501 90 L N 0.157 121.231 121.223 -0.248 0.000 2.240 90 L HA -0.069 4.271 4.340 0.000 0.000 0.211 90 L C 1.858 178.666 176.870 -0.103 0.000 1.106 90 L CA 0.604 55.358 54.840 -0.144 0.000 0.793 90 L CB -0.159 41.839 42.059 -0.101 0.000 0.927 90 L HN 0.045 nan 8.230 nan 0.000 0.446 91 D N 0.546 120.876 120.400 -0.117 0.000 2.183 91 D HA -0.092 4.548 4.640 0.000 0.000 0.203 91 D C 2.197 178.470 176.300 -0.045 0.000 0.969 91 D CA 0.906 54.860 54.000 -0.076 0.000 0.842 91 D CB -0.011 40.739 40.800 -0.083 0.000 0.957 91 D HN 0.239 nan 8.370 nan 0.000 0.484 92 R N 0.094 120.562 120.500 -0.053 0.000 2.307 92 R HA 0.062 4.402 4.340 0.000 0.000 0.199 92 R C 0.721 177.066 176.300 0.076 0.000 1.000 92 R CA 0.305 56.414 56.100 0.015 0.000 1.023 92 R CB -0.101 30.223 30.300 0.040 0.000 0.908 92 R HN -0.013 nan 8.270 nan 0.000 0.473 93 T N 2.640 117.229 114.554 0.059 0.000 2.913 93 T HA 0.199 4.549 4.350 0.000 0.000 0.297 93 T C -2.299 172.426 174.700 0.041 0.000 1.029 93 T CA -1.449 60.706 62.100 0.091 0.000 1.104 93 T CB 1.435 70.351 68.868 0.081 0.000 0.964 93 T HN -0.031 nan 8.240 nan 0.000 0.532 94 P HA 0.299 nan 4.420 nan 0.000 0.276 94 P C 0.261 177.586 177.300 0.041 0.000 1.261 94 P CA -0.400 62.737 63.100 0.062 0.000 0.800 94 P CB 0.369 32.153 31.700 0.141 0.000 1.066 95 A N 1.362 124.254 122.820 0.120 0.000 1.917 95 A HA -0.239 4.081 4.320 0.000 0.000 0.219 95 A C 1.847 179.489 177.584 0.097 0.000 1.182 95 A CA 1.964 54.058 52.037 0.094 0.000 0.633 95 A CB -1.750 17.308 19.000 0.097 0.000 0.819 95 A HN 0.798 nan 8.150 nan 0.000 0.448 96 H N -1.852 117.225 119.070 0.011 0.000 2.551 96 H HA 0.058 4.614 4.556 0.000 0.000 0.266 96 H C 0.974 176.309 175.328 0.012 0.000 0.964 96 H CA 0.436 56.491 56.048 0.011 0.000 1.180 96 H CB -1.714 28.059 29.762 0.019 0.000 1.408 96 H HN 0.383 nan 8.280 nan 0.000 0.563 97 C N 2.886 121.913 119.300 -0.455 0.000 2.437 97 C HA 0.193 4.653 4.460 0.000 0.000 0.399 97 C C 0.554 175.451 174.990 -0.154 0.000 1.478 97 C CA -0.275 58.558 59.018 -0.310 0.000 1.538 97 C CB -1.155 26.464 27.740 -0.202 0.000 2.506 97 C HN 0.316 nan 8.230 nan 0.000 0.603 98 V N 8.785 128.618 119.914 -0.134 0.000 2.398 98 V HA 0.382 4.502 4.120 0.000 0.000 0.286 98 V C 0.304 176.252 176.094 -0.243 0.000 1.026 98 V CA -0.288 61.873 62.300 -0.233 0.000 0.868 98 V CB 1.527 33.134 31.823 -0.360 0.000 0.982 98 V HN 0.708 nan 8.190 nan 0.000 0.443 99 I N 5.309 125.731 120.570 -0.246 0.000 2.312 99 I HA 0.341 4.511 4.170 0.000 0.000 0.291 99 I C -0.542 175.408 176.117 -0.279 0.000 1.031 99 I CA 0.177 61.390 61.300 -0.144 0.000 1.293 99 I CB 0.466 38.428 38.000 -0.063 0.000 1.403 99 I HN 0.413 nan 8.210 nan 0.000 0.484 100 F N 4.944 124.918 119.950 0.039 0.000 2.421 100 F HA 0.531 5.058 4.527 0.000 0.000 0.337 100 F C 0.625 176.453 175.800 0.047 0.000 1.105 100 F CA -0.031 57.996 58.000 0.045 0.000 1.049 100 F CB 1.728 40.756 39.000 0.047 0.000 1.139 100 F HN 0.439 nan 8.300 nan 0.000 0.479 101 S N 1.308 117.146 115.700 0.230 0.000 2.705 101 S HA 0.729 5.199 4.470 0.000 0.000 0.280 101 S C 0.329 175.005 174.600 0.127 0.000 1.174 101 S CA -0.086 58.199 58.200 0.141 0.000 0.823 101 S CB 1.203 64.449 63.200 0.077 0.000 1.162 101 S HN 0.712 nan 8.310 nan 0.000 0.487 102 G N 1.027 109.839 108.800 0.020 0.000 2.695 102 G HA2 0.299 4.259 3.960 0.000 0.000 0.219 102 G HA3 0.299 4.259 3.960 0.000 0.000 0.219 102 G C 0.682 175.510 174.900 -0.120 0.000 1.295 102 G CA 0.487 45.533 45.100 -0.090 0.000 0.882 102 G HN 1.024 nan 8.290 nan 0.000 0.570 103 I N -1.585 118.852 120.570 -0.221 0.000 3.210 103 I HA 0.684 4.854 4.170 0.000 0.000 0.316 103 I C 0.249 176.345 176.117 -0.035 0.000 1.067 103 I CA -0.762 60.465 61.300 -0.122 0.000 1.047 103 I CB 1.700 39.597 38.000 -0.172 0.000 1.352 103 I HN 0.094 nan 8.210 nan 0.000 0.565 104 S N 1.632 117.327 115.700 -0.008 0.000 2.564 104 S HA 0.299 4.769 4.470 0.000 0.000 0.278 104 S C -0.390 174.216 174.600 0.010 0.000 1.333 104 S CA -0.245 57.962 58.200 0.011 0.000 1.048 104 S CB -0.399 62.813 63.200 0.020 0.000 0.900 104 S HN 0.726 nan 8.310 nan 0.000 0.505 105 N N 1.809 120.522 118.700 0.023 0.000 2.537 105 N HA 0.397 5.137 4.740 0.000 0.000 0.281 105 N C 0.206 175.748 175.510 0.053 0.000 1.097 105 N CA -0.050 53.024 53.050 0.041 0.000 0.964 105 N CB 1.195 39.714 38.487 0.054 0.000 1.588 105 N HN 0.453 nan 8.380 nan 0.000 0.511 106 A N 3.216 126.071 122.820 0.059 0.000 1.883 106 A HA -0.175 4.145 4.320 0.000 0.000 0.217 106 A C 1.755 179.381 177.584 0.069 0.000 1.186 106 A CA 1.595 53.663 52.037 0.053 0.000 0.624 106 A CB -1.080 17.951 19.000 0.051 0.000 0.822 106 A HN 0.798 nan 8.150 nan 0.000 0.444 107 Y N -0.051 120.242 120.300 -0.011 0.000 2.128 107 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 107 Y C 2.093 177.985 175.900 -0.013 0.000 1.154 107 Y CA 1.938 60.030 58.100 -0.013 0.000 1.149 107 Y CB -0.187 38.266 38.460 -0.012 0.000 0.976 107 Y HN 0.245 nan 8.280 nan 0.000 0.505 108 L N 0.030 121.290 121.223 0.061 0.000 2.027 108 L HA -0.208 4.132 4.340 0.000 0.000 0.206 108 L C 2.208 179.027 176.870 -0.085 0.000 1.074 108 L CA 1.993 56.819 54.840 -0.023 0.000 0.745 108 L CB -0.421 41.679 42.059 0.069 0.000 0.898 108 L HN 0.360 nan 8.230 nan 0.000 0.433 109 E N -0.246 119.926 120.200 -0.047 0.000 2.085 109 E HA -0.251 4.099 4.350 0.000 0.000 0.194 109 E C 1.830 178.379 176.600 -0.086 0.000 0.994 109 E CA 1.477 57.846 56.400 -0.051 0.000 0.801 109 E CB 0.003 29.689 29.700 -0.025 0.000 0.743 109 E HN 0.446 nan 8.360 nan 0.000 0.453 110 N N 0.639 119.271 118.700 -0.113 0.000 2.084 110 N HA -0.153 4.587 4.740 0.000 0.000 0.190 110 N C 2.000 177.397 175.510 -0.187 0.000 1.030 110 N CA 1.343 54.310 53.050 -0.138 0.000 0.849 110 N CB -0.207 38.197 38.487 -0.138 0.000 1.012 110 N HN 0.320 nan 8.380 nan 0.000 0.423 111 I N -2.429 117.965 120.570 -0.293 0.000 2.439 111 I HA 0.043 4.213 4.170 0.000 0.000 0.251 111 I C 2.006 178.019 176.117 -0.173 0.000 1.139 111 I CA 1.097 62.229 61.300 -0.280 0.000 1.438 111 I CB -0.397 37.349 38.000 -0.423 0.000 1.085 111 I HN -0.048 nan 8.210 nan 0.000 0.427 112 A N 1.668 124.403 122.820 -0.142 0.000 1.873 112 A HA 0.030 4.350 4.320 0.000 0.000 0.215 112 A C 2.604 180.138 177.584 -0.084 0.000 1.186 112 A CA 1.867 53.846 52.037 -0.098 0.000 0.616 112 A CB -1.064 17.888 19.000 -0.081 0.000 0.823 112 A HN 0.570 nan 8.150 nan 0.000 0.442 113 A N -1.010 121.760 122.820 -0.083 0.000 1.877 113 A HA -0.210 4.110 4.320 0.000 0.000 0.216 113 A C 2.095 179.640 177.584 -0.065 0.000 1.186 113 A CA 1.977 53.974 52.037 -0.065 0.000 0.620 113 A CB -0.544 18.421 19.000 -0.059 0.000 0.822 113 A HN 0.518 nan 8.150 nan 0.000 0.443 114 Q N -0.781 118.971 119.800 -0.080 0.000 2.291 114 Q HA 0.122 4.462 4.340 0.000 0.000 0.205 114 Q C 1.990 177.946 176.000 -0.072 0.000 0.970 114 Q CA 1.296 57.054 55.803 -0.076 0.000 0.876 114 Q CB -0.359 28.325 28.738 -0.089 0.000 0.935 114 Q HN 0.668 nan 8.270 nan 0.000 0.455 115 A N 0.332 123.104 122.820 -0.079 0.000 2.208 115 A HA -0.011 4.309 4.320 0.000 0.000 0.209 115 A C -0.042 177.511 177.584 -0.051 0.000 1.161 115 A CA 0.186 52.181 52.037 -0.070 0.000 0.782 115 A CB 0.051 19.002 19.000 -0.080 0.000 0.816 115 A HN 0.224 nan 8.150 nan 0.000 0.477 116 K N -0.263 120.108 120.400 -0.048 0.000 3.162 116 K HA -0.139 4.181 4.320 0.000 0.000 0.268 116 K C -1.039 175.540 176.600 -0.037 0.000 1.062 116 K CA 0.666 56.931 56.287 -0.037 0.000 0.769 116 K CB -1.513 30.972 32.500 -0.025 0.000 1.274 116 K HN 0.445 nan 8.250 nan 0.000 0.478 117 R N 1.362 121.833 120.500 -0.049 0.000 2.561 117 R HA 0.271 4.611 4.340 0.000 0.000 0.297 117 R C 0.040 176.297 176.300 -0.071 0.000 0.969 117 R CA -0.874 55.192 56.100 -0.056 0.000 0.879 117 R CB 1.523 31.787 30.300 -0.059 0.000 1.178 117 R HN 0.178 nan 8.270 nan 0.000 0.445 118 K N 2.696 123.047 120.400 -0.082 0.000 2.419 118 K HA 0.032 4.352 4.320 0.000 0.000 0.282 118 K C -0.526 175.982 176.600 -0.152 0.000 1.056 118 K CA -0.192 56.032 56.287 -0.105 0.000 1.035 118 K CB 0.335 32.770 32.500 -0.108 0.000 0.921 118 K HN 0.271 nan 8.250 nan 0.000 0.472 119 L N 6.471 127.620 121.223 -0.123 0.000 2.276 119 L HA 0.273 4.614 4.340 0.000 0.000 0.286 119 L C -1.215 175.582 176.870 -0.123 0.000 1.024 119 L CA -0.460 54.303 54.840 -0.128 0.000 0.826 119 L CB 1.446 43.462 42.059 -0.072 0.000 1.211 119 L HN 0.312 nan 8.230 nan 0.000 0.422 120 V N 5.522 125.314 119.914 -0.203 0.000 2.432 120 V HA 0.365 4.485 4.120 0.000 0.000 0.275 120 V C 0.113 176.233 176.094 0.043 0.000 1.043 120 V CA -0.621 61.622 62.300 -0.095 0.000 0.925 120 V CB 1.124 32.846 31.823 -0.169 0.000 0.985 120 V HN 0.640 nan 8.190 nan 0.000 0.466 121 K N 5.141 125.592 120.400 0.085 0.000 2.334 121 K HA 0.451 4.771 4.320 0.000 0.000 0.265 121 K C 0.612 177.327 176.600 0.191 0.000 1.039 121 K CA -0.384 55.977 56.287 0.124 0.000 0.920 121 K CB 1.459 34.010 32.500 0.085 0.000 1.160 121 K HN 0.536 nan 8.250 nan 0.000 0.451 122 L N 1.813 123.193 121.223 0.262 0.000 2.109 122 L HA -0.099 4.241 4.340 0.000 0.000 0.207 122 L C 1.479 178.540 176.870 0.319 0.000 1.086 122 L CA 1.132 56.149 54.840 0.295 0.000 0.760 122 L CB -0.199 42.046 42.059 0.310 0.000 0.910 122 L HN 0.620 nan 8.230 nan 0.000 0.437 123 F N 0.651 120.649 119.950 0.080 0.000 2.408 123 F HA -0.160 4.367 4.527 0.000 0.000 0.300 123 F C 2.280 178.113 175.800 0.055 0.000 1.090 123 F CA 0.982 59.021 58.000 0.065 0.000 1.427 123 F CB -0.423 38.611 39.000 0.057 0.000 1.070 123 F HN 0.140 nan 8.300 nan 0.000 0.549 124 E N -0.491 119.842 120.200 0.222 0.000 2.481 124 E HA -0.004 4.346 4.350 0.000 0.000 0.195 124 E C 0.362 177.016 176.600 0.090 0.000 1.047 124 E CA -0.019 56.460 56.400 0.131 0.000 0.867 124 E CB 0.216 29.981 29.700 0.109 0.000 0.858 124 E HN 0.313 nan 8.360 nan 0.000 0.513 125 R N 0.986 121.542 120.500 0.093 0.000 2.404 125 R HA 0.134 4.474 4.340 0.000 0.000 0.291 125 R C 0.237 176.555 176.300 0.030 0.000 1.025 125 R CA -0.659 55.481 56.100 0.067 0.000 0.991 125 R CB 0.777 31.130 30.300 0.087 0.000 1.053 125 R HN -0.086 nan 8.270 nan 0.000 0.479 126 D N 2.328 122.735 120.400 0.011 0.000 2.154 126 D HA -0.244 4.396 4.640 0.000 0.000 0.190 126 D C 1.364 177.626 176.300 -0.063 0.000 1.003 126 D CA 2.178 56.163 54.000 -0.025 0.000 0.849 126 D CB -0.219 40.565 40.800 -0.026 0.000 0.942 126 D HN 0.677 nan 8.370 nan 0.000 0.446 127 D N 0.829 121.200 120.400 -0.048 0.000 2.117 127 D HA -0.164 4.476 4.640 0.000 0.000 0.197 127 D C 2.123 178.408 176.300 -0.025 0.000 0.987 127 D CA 0.604 54.536 54.000 -0.113 0.000 0.829 127 D CB -0.634 40.172 40.800 0.009 0.000 0.961 127 D HN 0.213 nan 8.370 nan 0.000 0.460 128 I N 1.607 122.213 120.570 0.060 0.000 2.179 128 I HA -0.199 3.971 4.170 0.000 0.000 0.242 128 I C 2.725 178.791 176.117 -0.085 0.000 1.088 128 I CA 1.139 62.460 61.300 0.035 0.000 1.357 128 I CB -1.458 36.534 38.000 -0.013 0.000 1.051 128 I HN 0.085 nan 8.210 nan 0.000 0.409 129 A N 1.218 123.977 122.820 -0.102 0.000 1.927 129 A HA -0.225 4.095 4.320 0.000 0.000 0.220 129 A C 2.378 179.898 177.584 -0.107 0.000 1.185 129 A CA 1.927 53.895 52.037 -0.114 0.000 0.639 129 A CB -0.824 18.135 19.000 -0.069 0.000 0.820 129 A HN 0.418 nan 8.150 nan 0.000 0.451 130 I N -2.525 117.963 120.570 -0.137 0.000 2.193 130 I HA -0.215 3.955 4.170 0.000 0.000 0.240 130 I C 2.410 178.442 176.117 -0.142 0.000 1.084 130 I CA 1.321 62.515 61.300 -0.177 0.000 1.365 130 I CB -0.577 37.264 38.000 -0.265 0.000 1.064 130 I HN 0.413 nan 8.210 nan 0.000 0.410 131 Y N 1.011 121.279 120.300 -0.055 0.000 2.151 131 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 131 Y C 2.435 178.296 175.900 -0.065 0.000 1.166 131 Y CA 1.201 59.270 58.100 -0.051 0.000 1.163 131 Y CB -0.473 37.956 38.460 -0.050 0.000 0.974 131 Y HN 0.235 nan 8.280 nan 0.000 0.511 132 N N -0.406 118.324 118.700 0.050 0.000 2.381 132 N HA -0.132 4.608 4.740 0.000 0.000 0.182 132 N C 1.931 177.427 175.510 -0.024 0.000 1.025 132 N CA 1.247 54.273 53.050 -0.039 0.000 0.888 132 N CB -0.409 37.959 38.487 -0.199 0.000 0.965 132 N HN 0.386 nan 8.380 nan 0.000 0.438 133 S N -0.002 115.685 115.700 -0.021 0.000 2.423 133 S HA -0.019 4.451 4.470 0.000 0.000 0.231 133 S C 1.934 176.545 174.600 0.018 0.000 1.014 133 S CA 0.371 58.565 58.200 -0.011 0.000 0.965 133 S CB -0.382 62.802 63.200 -0.027 0.000 0.785 133 S HN 0.243 nan 8.310 nan 0.000 0.495 134 I N 2.820 123.408 120.570 0.031 0.000 2.090 134 I HA -0.069 4.101 4.170 0.000 0.000 0.236 134 I C -0.394 175.750 176.117 0.044 0.000 1.064 134 I CA 1.141 62.467 61.300 0.044 0.000 1.324 134 I CB -1.562 36.473 38.000 0.058 0.000 1.044 134 I HN 0.255 nan 8.210 nan 0.000 0.399 135 P HA -0.193 nan 4.420 nan 0.000 0.219 135 P C 1.666 178.994 177.300 0.046 0.000 1.146 135 P CA 1.927 65.051 63.100 0.041 0.000 0.808 135 P CB -0.375 31.347 31.700 0.037 0.000 0.779 136 T N -1.259 113.320 114.554 0.041 0.000 2.904 136 T HA -0.067 4.283 4.350 0.000 0.000 0.267 136 T C 1.794 176.539 174.700 0.076 0.000 1.059 136 T CA 1.478 63.608 62.100 0.051 0.000 1.137 136 T CB -1.106 67.784 68.868 0.036 0.000 0.879 136 T HN -0.087 nan 8.240 nan 0.000 0.467 137 V N 1.143 121.108 119.914 0.086 0.000 2.343 137 V HA -0.100 4.020 4.120 0.000 0.000 0.247 137 V C 2.631 178.805 176.094 0.134 0.000 1.051 137 V CA 1.975 64.362 62.300 0.145 0.000 1.036 137 V CB -1.018 30.892 31.823 0.146 0.000 0.654 137 V HN 0.520 nan 8.190 nan 0.000 0.451 138 E N 1.220 121.467 120.200 0.079 0.000 2.077 138 E HA -0.144 4.206 4.350 0.000 0.000 0.193 138 E C 2.396 179.036 176.600 0.066 0.000 0.989 138 E CA 1.322 57.753 56.400 0.053 0.000 0.800 138 E CB -0.586 29.134 29.700 0.034 0.000 0.746 138 E HN 0.664 nan 8.360 nan 0.000 0.452 139 G N 0.792 109.636 108.800 0.074 0.000 2.469 139 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 139 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 139 G C 1.625 176.590 174.900 0.107 0.000 1.136 139 G CA 1.497 46.644 45.100 0.079 0.000 0.759 139 G HN 0.205 nan 8.290 nan 0.000 0.562 140 T N 1.248 115.888 114.554 0.144 0.000 2.770 140 T HA 0.102 4.452 4.350 0.000 0.000 0.263 140 T C 1.566 176.440 174.700 0.290 0.000 1.039 140 T CA 0.240 62.459 62.100 0.199 0.000 1.142 140 T CB -0.068 68.929 68.868 0.214 0.000 0.868 140 T HN 0.208 nan 8.240 nan 0.000 0.435 144 A N 0.908 123.834 122.820 0.177 0.000 1.903 144 A HA -0.220 4.100 4.320 0.000 0.000 0.219 144 A C 1.963 179.575 177.584 0.046 0.000 1.191 144 A CA 2.435 54.566 52.037 0.156 0.000 0.638 144 A CB -0.671 18.502 19.000 0.287 0.000 0.823 144 A HN 0.393 nan 8.150 nan 0.000 0.451 145 I N 0.117 120.701 120.570 0.022 0.000 2.163 145 I HA -0.307 3.863 4.170 0.000 0.000 0.240 145 I C 2.867 178.949 176.117 -0.058 0.000 1.081 145 I CA 1.763 63.039 61.300 -0.040 0.000 1.353 145 I CB -0.411 37.568 38.000 -0.035 0.000 1.054 145 I HN 0.622 nan 8.210 nan 0.000 0.407 146 Q N -0.117 119.661 119.800 -0.037 0.000 2.378 146 Q HA -0.143 4.197 4.340 0.000 0.000 0.205 146 Q C 1.108 176.967 176.000 -0.235 0.000 0.954 146 Q CA 1.195 56.919 55.803 -0.130 0.000 0.901 146 Q CB -0.244 28.404 28.738 -0.150 0.000 0.981 146 Q HN 0.612 nan 8.270 nan 0.000 0.483 147 H N 1.343 120.390 119.070 -0.038 0.000 2.505 147 H HA 0.211 4.767 4.556 0.000 0.000 0.289 147 H C 0.062 175.351 175.328 -0.065 0.000 1.052 147 H CA 0.918 56.948 56.048 -0.030 0.000 1.156 147 H CB 0.669 30.432 29.762 0.002 0.000 1.507 147 H HN 0.386 nan 8.280 nan 0.000 0.548 148 T N -1.856 112.646 114.554 -0.087 0.000 2.883 148 T HA 0.146 4.496 4.350 0.000 0.000 0.301 148 T C 0.260 174.827 174.700 -0.221 0.000 1.158 148 T CA -0.925 61.028 62.100 -0.245 0.000 1.007 148 T CB 2.491 70.909 68.868 -0.749 0.000 1.186 148 T HN 0.049 nan 8.240 nan 0.000 0.499 149 D N -0.785 119.534 120.400 -0.136 0.000 2.431 149 D HA 0.154 4.794 4.640 0.000 0.000 0.213 149 D C 0.243 176.566 176.300 0.039 0.000 1.130 149 D CA -0.244 53.743 54.000 -0.022 0.000 0.834 149 D CB -0.358 40.473 40.800 0.052 0.000 0.985 149 D HN 0.724 nan 8.370 nan 0.000 0.504 150 Y N -1.910 118.414 120.300 0.040 0.000 2.686 150 Y HA 0.738 5.288 4.550 0.000 0.000 0.330 150 Y C 0.043 175.973 175.900 0.050 0.000 1.082 150 Y CA -1.540 56.585 58.100 0.042 0.000 1.158 150 Y CB 0.632 39.120 38.460 0.047 0.000 1.333 150 Y HN -0.266 nan 8.280 nan 0.000 0.519 151 T N 1.204 115.927 114.554 0.281 0.000 2.907 151 T HA 0.350 4.700 4.350 0.000 0.000 0.284 151 T C 1.121 175.972 174.700 0.251 0.000 1.004 151 T CA -0.494 61.707 62.100 0.167 0.000 1.063 151 T CB 0.450 69.402 68.868 0.141 0.000 0.992 151 T HN 0.754 nan 8.240 nan 0.000 0.483 152 I N 2.005 122.662 120.570 0.144 0.000 2.226 152 I HA -0.096 4.074 4.170 0.000 0.000 0.245 152 I C 1.505 177.730 176.117 0.179 0.000 1.100 152 I CA 0.740 62.136 61.300 0.160 0.000 1.374 152 I CB -0.204 37.795 38.000 -0.001 0.000 1.057 152 I HN 0.660 nan 8.210 nan 0.000 0.413 153 H N 1.607 120.716 119.070 0.064 0.000 3.094 153 H HA -0.067 4.489 4.556 0.000 0.000 0.320 153 H C 1.229 176.604 175.328 0.079 0.000 1.000 153 H CA 1.055 57.137 56.048 0.057 0.000 1.413 153 H CB 0.502 30.284 29.762 0.032 0.000 1.405 153 H HN 0.463 nan 8.280 nan 0.000 0.586 154 G N 4.030 112.851 108.800 0.036 0.000 2.200 154 G HA2 -0.338 3.622 3.960 0.000 0.000 0.267 154 G HA3 -0.338 3.622 3.960 0.000 0.000 0.267 154 G C 0.576 175.525 174.900 0.082 0.000 0.993 154 G CA 1.056 46.211 45.100 0.090 0.000 0.701 154 G HN 0.911 nan 8.290 nan 0.000 0.524 155 S N -1.010 114.758 115.700 0.112 0.000 2.655 155 S HA 0.643 5.113 4.470 0.000 0.000 0.265 155 S C 0.050 174.693 174.600 0.071 0.000 1.240 155 S CA -0.523 57.733 58.200 0.093 0.000 0.986 155 S CB 1.485 64.818 63.200 0.222 0.000 0.985 155 S HN 0.203 nan 8.310 nan 0.000 0.562 156 Q N 1.097 120.921 119.800 0.041 0.000 2.390 156 Q HA 0.485 4.825 4.340 0.000 0.000 0.249 156 Q C -0.995 175.050 176.000 0.076 0.000 0.996 156 Q CA -0.324 55.505 55.803 0.044 0.000 0.899 156 Q CB 1.114 29.856 28.738 0.006 0.000 1.216 156 Q HN 0.543 nan 8.270 nan 0.000 0.465 157 V N 1.237 121.206 119.914 0.092 0.000 2.513 157 V HA 0.824 4.944 4.120 0.000 0.000 0.299 157 V C -0.284 175.843 176.094 0.055 0.000 1.035 157 V CA -0.988 61.357 62.300 0.076 0.000 0.889 157 V CB 1.826 33.707 31.823 0.097 0.000 0.988 157 V HN 0.744 nan 8.190 nan 0.000 0.440 158 A N 4.096 126.938 122.820 0.037 0.000 2.343 158 A HA 0.860 5.180 4.320 0.000 0.000 0.316 158 A C -0.971 176.616 177.584 0.004 0.000 1.104 158 A CA -0.545 51.545 52.037 0.087 0.000 0.768 158 A CB 1.614 20.704 19.000 0.151 0.000 1.213 158 A HN 0.654 nan 8.150 nan 0.000 0.456 159 V N 3.503 123.407 119.914 -0.016 0.000 2.448 159 V HA 0.360 4.480 4.120 0.000 0.000 0.295 159 V C -0.980 175.057 176.094 -0.094 0.000 1.025 159 V CA -0.551 61.692 62.300 -0.094 0.000 0.859 159 V CB 1.461 33.205 31.823 -0.133 0.000 0.988 159 V HN 0.723 nan 8.190 nan 0.000 0.431 160 L N 4.647 125.819 121.223 -0.085 0.000 2.262 160 L HA 0.841 5.181 4.340 0.000 0.000 0.288 160 L C 0.590 177.381 176.870 -0.132 0.000 1.035 160 L CA 0.201 54.982 54.840 -0.099 0.000 0.820 160 L CB 0.455 42.492 42.059 -0.035 0.000 1.204 160 L HN 0.973 nan 8.230 nan 0.000 0.424 161 G N 3.413 112.096 108.800 -0.194 0.000 3.338 161 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 161 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 161 G C -0.667 174.072 174.900 -0.267 0.000 1.053 161 G CA -0.820 44.159 45.100 -0.202 0.000 0.852 161 G HN 0.521 nan 8.290 nan 0.000 0.545 162 L N 3.412 124.370 121.223 -0.441 0.000 3.035 162 L HA 0.578 4.918 4.340 0.000 0.000 0.232 162 L C 1.440 177.981 176.870 -0.548 0.000 1.341 162 L CA 0.801 55.332 54.840 -0.515 0.000 1.177 162 L CB -0.298 41.384 42.059 -0.629 0.000 1.555 162 L HN 0.954 nan 8.230 nan 0.000 0.473 163 G N -0.437 108.188 108.800 -0.292 0.000 2.489 163 G HA2 0.100 4.060 3.960 0.000 0.000 0.271 163 G HA3 0.100 4.060 3.960 0.000 0.000 0.271 163 G C 0.845 175.677 174.900 -0.113 0.000 1.427 163 G CA -0.370 44.641 45.100 -0.149 0.000 1.057 163 G HN 0.438 nan 8.290 nan 0.000 0.532 164 R N -1.072 119.390 120.500 -0.063 0.000 2.097 164 R HA -0.135 4.205 4.340 0.000 0.000 0.236 164 R C 2.936 179.196 176.300 -0.067 0.000 1.135 164 R CA 2.319 58.382 56.100 -0.062 0.000 0.934 164 R CB -1.071 29.197 30.300 -0.052 0.000 0.846 164 R HN 0.637 nan 8.270 nan 0.000 0.431 165 T N -1.128 113.391 114.554 -0.058 0.000 2.812 165 T HA 0.014 4.364 4.350 0.000 0.000 0.264 165 T C 1.468 176.135 174.700 -0.054 0.000 1.042 165 T CA 0.611 62.683 62.100 -0.047 0.000 1.140 165 T CB -0.727 68.122 68.868 -0.031 0.000 0.870 165 T HN 0.328 nan 8.240 nan 0.000 0.445 169 I N 2.406 122.990 120.570 0.024 0.000 2.208 169 I HA -0.153 4.017 4.170 0.000 0.000 0.245 169 I C 2.821 178.986 176.117 0.081 0.000 1.097 169 I CA 1.841 63.173 61.300 0.054 0.000 1.363 169 I CB -0.216 37.758 38.000 -0.042 0.000 1.051 169 I HN 0.394 nan 8.210 nan 0.000 0.413 170 A N 0.506 123.333 122.820 0.012 0.000 1.855 170 A HA -0.217 4.103 4.320 0.000 0.000 0.215 170 A C 2.474 180.105 177.584 0.079 0.000 1.191 170 A CA 1.534 53.587 52.037 0.027 0.000 0.613 170 A CB -0.636 18.346 19.000 -0.030 0.000 0.829 170 A HN 0.324 nan 8.150 nan 0.000 0.442 171 R N -0.442 120.088 120.500 0.050 0.000 2.083 171 R HA -0.151 4.189 4.340 0.000 0.000 0.237 171 R C 2.111 178.456 176.300 0.074 0.000 1.137 171 R CA 2.343 58.471 56.100 0.047 0.000 0.951 171 R CB -0.960 29.354 30.300 0.023 0.000 0.851 171 R HN 0.499 nan 8.270 nan 0.000 0.434 172 T N 0.935 115.550 114.554 0.103 0.000 2.652 172 T HA -0.149 4.201 4.350 0.000 0.000 0.267 172 T C 1.644 176.401 174.700 0.095 0.000 1.039 172 T CA 1.806 63.961 62.100 0.092 0.000 1.153 172 T CB -0.452 68.480 68.868 0.106 0.000 0.863 172 T HN 0.171 nan 8.240 nan 0.000 0.428 173 F N 1.667 121.619 119.950 0.005 0.000 2.161 173 F HA -0.013 4.514 4.527 0.000 0.000 0.300 173 F C 2.626 178.425 175.800 -0.002 0.000 1.089 173 F CA 0.717 58.723 58.000 0.010 0.000 1.282 173 F CB -0.829 38.181 39.000 0.018 0.000 1.010 173 F HN 0.149 nan 8.300 nan 0.000 0.485 174 A N -0.374 122.538 122.820 0.152 0.000 1.930 174 A HA 0.012 4.332 4.320 0.000 0.000 0.217 174 A C 2.390 179.984 177.584 0.015 0.000 1.175 174 A CA 1.484 53.562 52.037 0.069 0.000 0.627 174 A CB -1.206 17.826 19.000 0.053 0.000 0.815 174 A HN 0.283 nan 8.150 nan 0.000 0.443 175 A N -0.846 121.983 122.820 0.015 0.000 1.969 175 A HA 0.050 4.370 4.320 0.000 0.000 0.218 175 A C 1.731 179.303 177.584 -0.021 0.000 1.169 175 A CA 1.329 53.364 52.037 -0.003 0.000 0.635 175 A CB -0.412 18.590 19.000 0.003 0.000 0.810 175 A HN 0.379 nan 8.150 nan 0.000 0.445 176 L N -0.605 120.588 121.223 -0.049 0.000 2.622 176 L HA 0.132 4.472 4.340 0.000 0.000 0.233 176 L C 1.739 178.565 176.870 -0.073 0.000 1.156 176 L CA 1.125 55.925 54.840 -0.067 0.000 0.866 176 L CB -1.064 40.887 42.059 -0.180 0.000 0.980 176 L HN 0.684 nan 8.230 nan 0.000 0.448 177 G N -1.699 107.021 108.800 -0.132 0.000 2.143 177 G HA2 -0.235 3.725 3.960 0.000 0.000 0.249 177 G HA3 -0.235 3.725 3.960 0.000 0.000 0.249 177 G C 0.594 175.294 174.900 -0.334 0.000 0.981 177 G CA 0.229 45.109 45.100 -0.366 0.000 0.665 177 G HN 0.734 nan 8.290 nan 0.000 0.528 178 A N -0.068 122.695 122.820 -0.095 0.000 2.386 178 A HA 0.581 4.901 4.320 0.000 0.000 0.248 178 A C 0.530 178.126 177.584 0.020 0.000 1.082 178 A CA -0.253 51.797 52.037 0.022 0.000 0.789 178 A CB 0.273 19.381 19.000 0.181 0.000 1.025 178 A HN 0.364 nan 8.150 nan 0.000 0.490 179 N N 1.348 120.069 118.700 0.034 0.000 2.415 179 N HA 0.275 5.015 4.740 0.000 0.000 0.250 179 N C -0.908 174.642 175.510 0.066 0.000 1.127 179 N CA 0.072 53.144 53.050 0.037 0.000 0.945 179 N CB 1.147 39.651 38.487 0.029 0.000 1.196 179 N HN 0.312 nan 8.380 nan 0.000 0.499 180 V N 3.199 123.154 119.914 0.068 0.000 2.427 180 V HA 0.332 4.452 4.120 0.000 0.000 0.286 180 V C 0.435 176.577 176.094 0.080 0.000 1.034 180 V CA -0.658 61.688 62.300 0.076 0.000 0.893 180 V CB 1.468 33.336 31.823 0.075 0.000 0.982 180 V HN 0.546 nan 8.190 nan 0.000 0.452 181 K N 3.819 124.286 120.400 0.112 0.000 2.385 181 K HA 0.870 5.190 4.320 0.000 0.000 0.248 181 K C -1.689 174.998 176.600 0.146 0.000 0.955 181 K CA -0.771 55.617 56.287 0.168 0.000 0.816 181 K CB 2.705 35.379 32.500 0.290 0.000 1.250 181 K HN 0.485 nan 8.250 nan 0.000 0.434 182 V N 0.091 120.006 119.914 0.001 0.000 2.686 182 V HA 0.662 4.782 4.120 0.000 0.000 0.306 182 V C -0.646 174.973 176.094 -0.792 0.000 1.065 182 V CA -0.158 61.998 62.300 -0.239 0.000 0.894 182 V CB 1.596 33.307 31.823 -0.186 0.000 1.004 182 V HN 0.961 nan 8.190 nan 0.000 0.424 183 G N 4.623 112.723 108.800 -1.167 0.000 2.325 183 G HA2 0.786 4.746 3.960 0.000 0.000 0.298 183 G HA3 0.786 4.746 3.960 0.000 0.000 0.298 183 G C -0.167 174.341 174.900 -0.655 0.000 1.134 183 G CA 0.234 44.425 45.100 -1.515 0.000 0.876 183 G HN 1.634 nan 8.290 nan 0.000 0.452 184 A N 2.440 124.932 122.820 -0.548 0.000 2.486 184 A HA 0.871 5.191 4.320 0.000 0.000 0.277 184 A C 0.951 178.256 177.584 -0.465 0.000 1.282 184 A CA -0.483 51.352 52.037 -0.337 0.000 0.784 184 A CB 1.246 20.140 19.000 -0.177 0.000 1.350 184 A HN 0.795 nan 8.150 nan 0.000 0.454 185 R N -0.898 119.383 120.500 -0.366 0.000 2.428 185 R HA 0.228 4.568 4.340 0.000 0.000 0.193 185 R C 0.691 176.845 176.300 -0.243 0.000 0.852 185 R CA 0.885 56.631 56.100 -0.590 0.000 1.055 185 R CB -0.424 29.686 30.300 -0.316 0.000 1.343 185 R HN 0.713 nan 8.270 nan 0.000 0.655 186 S N 0.551 116.170 115.700 -0.136 0.000 2.576 186 S HA 0.146 4.616 4.470 0.000 0.000 0.276 186 S C 0.741 175.292 174.600 -0.083 0.000 1.339 186 S CA -0.343 57.781 58.200 -0.126 0.000 1.039 186 S CB 1.781 64.818 63.200 -0.272 0.000 0.902 186 S HN 0.239 nan 8.310 nan 0.000 0.516 187 S N 2.278 117.949 115.700 -0.048 0.000 2.399 187 S HA -0.038 4.432 4.470 0.000 0.000 0.231 187 S C 2.198 176.781 174.600 -0.028 0.000 1.022 187 S CA 1.066 59.255 58.200 -0.018 0.000 0.983 187 S CB -0.857 62.339 63.200 -0.006 0.000 0.803 187 S HN 0.918 nan 8.310 nan 0.000 0.480 188 A N 0.931 123.710 122.820 -0.068 0.000 1.898 188 A HA -0.126 4.194 4.320 0.000 0.000 0.216 188 A C 1.675 179.265 177.584 0.011 0.000 1.181 188 A CA 1.437 53.441 52.037 -0.054 0.000 0.620 188 A CB -0.929 18.010 19.000 -0.101 0.000 0.819 188 A HN 0.655 nan 8.150 nan 0.000 0.442 189 H N -1.127 117.904 119.070 -0.065 0.000 2.352 189 H HA -0.130 4.426 4.556 0.000 0.000 0.299 189 H C 1.834 177.107 175.328 -0.092 0.000 1.097 189 H CA 1.082 57.078 56.048 -0.087 0.000 1.311 189 H CB -0.007 29.684 29.762 -0.119 0.000 1.377 189 H HN 0.316 nan 8.280 nan 0.000 0.504 190 L N 0.497 121.742 121.223 0.037 0.000 2.093 190 L HA -0.102 4.238 4.340 0.000 0.000 0.208 190 L C 2.714 179.584 176.870 -0.000 0.000 1.085 190 L CA 1.521 56.354 54.840 -0.012 0.000 0.755 190 L CB -1.297 40.754 42.059 -0.013 0.000 0.904 190 L HN 0.280 nan 8.230 nan 0.000 0.435 191 A N -0.457 122.368 122.820 0.009 0.000 1.883 191 A HA -0.271 4.049 4.320 0.000 0.000 0.217 191 A C 2.520 180.108 177.584 0.008 0.000 1.186 191 A CA 1.928 53.970 52.037 0.008 0.000 0.624 191 A CB -0.501 18.502 19.000 0.006 0.000 0.822 191 A HN 0.318 nan 8.150 nan 0.000 0.444 192 R N -0.082 120.428 120.500 0.016 0.000 2.083 192 R HA -0.072 4.268 4.340 0.000 0.000 0.237 192 R C 1.838 178.133 176.300 -0.008 0.000 1.137 192 R CA 1.848 57.954 56.100 0.010 0.000 0.951 192 R CB -0.702 29.614 30.300 0.026 0.000 0.851 192 R HN 0.559 nan 8.270 nan 0.000 0.434 193 I N -0.236 120.322 120.570 -0.021 0.000 2.163 193 I HA -0.334 3.836 4.170 0.000 0.000 0.243 193 I C 2.040 178.149 176.117 -0.013 0.000 1.085 193 I CA 1.926 63.206 61.300 -0.034 0.000 1.347 193 I CB -0.463 37.499 38.000 -0.064 0.000 1.044 193 I HN 0.260 nan 8.210 nan 0.000 0.408 194 T N 0.183 114.735 114.554 -0.004 0.000 2.684 194 T HA -0.180 4.170 4.350 0.000 0.000 0.267 194 T C 0.838 175.541 174.700 0.006 0.000 1.036 194 T CA 1.301 63.404 62.100 0.006 0.000 1.148 194 T CB -0.458 68.416 68.868 0.010 0.000 0.863 194 T HN 0.523 nan 8.240 nan 0.000 0.436 198 L N 0.856 122.088 121.223 0.014 0.000 2.332 198 L HA 0.699 5.039 4.340 0.000 0.000 0.269 198 L C 0.447 177.335 176.870 0.030 0.000 1.016 198 L CA -1.432 53.422 54.840 0.022 0.000 0.809 198 L CB 1.663 43.730 42.059 0.012 0.000 1.280 198 L HN -0.135 nan 8.230 nan 0.000 0.447 199 V N 3.915 123.861 119.914 0.054 0.000 2.408 199 V HA 0.316 4.436 4.120 0.000 0.000 0.267 199 V C -2.076 174.069 176.094 0.084 0.000 1.047 199 V CA -1.168 61.181 62.300 0.082 0.000 0.937 199 V CB 0.941 32.837 31.823 0.121 0.000 0.999 199 V HN 0.633 nan 8.190 nan 0.000 0.472 200 P HA 0.536 nan 4.420 nan 0.000 0.292 200 P C -1.142 176.178 177.300 0.034 0.000 1.283 200 P CA -0.354 62.731 63.100 -0.026 0.000 0.835 200 P CB 1.417 33.096 31.700 -0.035 0.000 1.017 201 F N -0.621 119.230 119.950 -0.165 0.000 2.643 201 F HA 0.567 5.094 4.527 0.000 0.000 0.314 201 F C -0.896 174.796 175.800 -0.180 0.000 1.096 201 F CA -1.279 56.538 58.000 -0.304 0.000 0.953 201 F CB 1.205 39.644 39.000 -0.935 0.000 1.345 201 F HN 0.279 nan 8.300 nan 0.000 0.468 202 H N 1.436 120.500 119.070 -0.009 0.000 2.489 202 H HA 0.227 4.783 4.556 0.000 0.000 0.322 202 H C 0.846 176.232 175.328 0.098 0.000 1.091 202 H CA 0.488 56.521 56.048 -0.026 0.000 1.291 202 H CB 2.206 31.976 29.762 0.013 0.000 1.436 202 H HN 0.931 nan 8.280 nan 0.000 0.480 203 T N 1.053 115.625 114.554 0.030 0.000 2.918 203 T HA -0.160 4.190 4.350 0.000 0.000 0.271 203 T C 1.022 175.896 174.700 0.289 0.000 1.104 203 T CA 1.342 63.547 62.100 0.174 0.000 1.114 203 T CB 0.075 68.946 68.868 0.004 0.000 0.855 203 T HN 0.467 nan 8.240 nan 0.000 0.518 204 D N 1.651 122.329 120.400 0.464 0.000 2.178 204 D HA -0.056 4.584 4.640 0.000 0.000 0.201 204 D C 1.766 178.163 176.300 0.163 0.000 0.980 204 D CA 0.839 54.966 54.000 0.211 0.000 0.842 204 D CB -0.179 40.641 40.800 0.033 0.000 0.948 204 D HN 0.438 nan 8.370 nan 0.000 0.472 205 E N 0.276 120.611 120.200 0.225 0.000 2.359 205 E HA 0.018 4.368 4.350 0.000 0.000 0.187 205 E C 1.678 178.405 176.600 0.211 0.000 1.081 205 E CA -0.174 56.358 56.400 0.220 0.000 0.929 205 E CB -0.041 29.843 29.700 0.306 0.000 1.086 205 E HN 0.251 nan 8.360 nan 0.000 0.462 206 L N 1.257 122.586 121.223 0.177 0.000 2.046 206 L HA -0.126 4.214 4.340 0.000 0.000 0.208 206 L C 2.156 179.043 176.870 0.028 0.000 1.077 206 L CA 1.758 56.673 54.840 0.125 0.000 0.747 206 L CB -0.203 41.956 42.059 0.168 0.000 0.896 206 L HN -0.033 nan 8.230 nan 0.000 0.432 207 K N -0.616 119.805 120.400 0.036 0.000 2.063 207 K HA -0.214 4.106 4.320 0.000 0.000 0.208 207 K C 1.839 178.419 176.600 -0.034 0.000 1.048 207 K CA 1.614 57.903 56.287 0.003 0.000 0.928 207 K CB -0.036 32.468 32.500 0.007 0.000 0.713 207 K HN 0.350 nan 8.250 nan 0.000 0.442 208 E N -0.190 119.992 120.200 -0.031 0.000 2.274 208 E HA -0.130 4.220 4.350 0.000 0.000 0.194 208 E C 1.426 177.848 176.600 -0.297 0.000 0.996 208 E CA 1.148 57.468 56.400 -0.133 0.000 0.840 208 E CB -0.117 29.505 29.700 -0.131 0.000 0.772 208 E HN 0.494 nan 8.360 nan 0.000 0.491 209 H N -1.424 117.460 119.070 -0.310 0.000 2.622 209 H HA 0.075 4.631 4.556 0.000 0.000 0.269 209 H C 1.397 176.496 175.328 -0.382 0.000 0.977 209 H CA 0.496 56.245 56.048 -0.497 0.000 1.179 209 H CB 0.783 29.822 29.762 -1.205 0.000 1.458 209 H HN 0.016 nan 8.280 nan 0.000 0.531 210 V N -2.726 117.097 119.914 -0.152 0.000 3.276 210 V HA 0.228 4.348 4.120 0.000 0.000 0.319 210 V C 1.489 177.548 176.094 -0.058 0.000 1.427 210 V CA -0.222 62.028 62.300 -0.084 0.000 1.102 210 V CB 0.491 32.292 31.823 -0.037 0.000 1.020 210 V HN 0.048 nan 8.190 nan 0.000 0.456 211 K N 0.941 121.294 120.400 -0.077 0.000 2.044 211 K HA -0.154 4.166 4.320 0.000 0.000 0.210 211 K C 0.783 177.354 176.600 -0.048 0.000 1.049 211 K CA 2.291 58.543 56.287 -0.059 0.000 0.927 211 K CB -0.024 32.430 32.500 -0.076 0.000 0.713 211 K HN 0.489 nan 8.250 nan 0.000 0.443 212 D N -0.280 120.085 120.400 -0.058 0.000 2.623 212 D HA 0.148 4.788 4.640 0.000 0.000 0.252 212 D C -0.291 175.983 176.300 -0.043 0.000 1.294 212 D CA -0.182 53.789 54.000 -0.049 0.000 0.824 212 D CB 0.229 40.996 40.800 -0.056 0.000 1.070 212 D HN 0.212 nan 8.370 nan 0.000 0.487 213 I N -2.617 117.935 120.570 -0.030 0.000 2.764 213 I HA 0.330 4.500 4.170 0.000 0.000 0.294 213 I C 0.706 176.822 176.117 -0.002 0.000 1.045 213 I CA -0.362 60.931 61.300 -0.011 0.000 1.340 213 I CB 1.302 39.308 38.000 0.009 0.000 1.436 213 I HN -0.309 nan 8.210 nan 0.000 0.567 214 D N 3.351 123.759 120.400 0.012 0.000 2.197 214 D HA 0.259 4.899 4.640 0.000 0.000 0.212 214 D C 0.466 176.860 176.300 0.156 0.000 0.963 214 D CA 1.440 55.467 54.000 0.044 0.000 0.864 214 D CB 0.467 41.243 40.800 -0.039 0.000 1.009 214 D HN 0.443 nan 8.370 nan 0.000 0.479 215 I N 0.590 121.246 120.570 0.143 0.000 2.466 215 I HA 0.207 4.377 4.170 0.000 0.000 0.289 215 I C -0.775 175.368 176.117 0.043 0.000 1.026 215 I CA -0.692 60.679 61.300 0.119 0.000 1.078 215 I CB 2.928 41.021 38.000 0.155 0.000 1.249 215 I HN -0.074 nan 8.210 nan 0.000 0.429 216 C N 8.098 127.413 119.300 0.025 0.000 2.281 216 C HA 0.605 5.065 4.460 0.000 0.000 0.323 216 C C -0.082 174.891 174.990 -0.029 0.000 1.270 216 C CA -0.438 58.582 59.018 0.003 0.000 1.559 216 C CB -0.472 27.280 27.740 0.019 0.000 2.239 216 C HN 0.628 nan 8.230 nan 0.000 0.488 217 I N 5.850 126.373 120.570 -0.079 0.000 2.321 217 I HA 0.321 4.491 4.170 0.000 0.000 0.291 217 I C -0.148 175.926 176.117 -0.070 0.000 0.998 217 I CA -0.010 61.226 61.300 -0.107 0.000 1.227 217 I CB 1.159 39.016 38.000 -0.240 0.000 1.368 217 I HN 0.678 nan 8.210 nan 0.000 0.466 218 N N 3.397 122.073 118.700 -0.040 0.000 2.362 218 N HA 0.408 5.149 4.740 0.000 0.000 0.298 218 N C -0.061 175.434 175.510 -0.025 0.000 1.048 218 N CA -0.247 52.785 53.050 -0.030 0.000 0.858 218 N CB 1.839 40.316 38.487 -0.018 0.000 1.218 218 N HN 0.496 nan 8.380 nan 0.000 0.488 219 T N 1.826 116.358 114.554 -0.036 0.000 2.986 219 T HA 0.328 4.678 4.350 0.000 0.000 0.264 219 T C 0.270 174.955 174.700 -0.025 0.000 0.964 219 T CA -0.134 61.946 62.100 -0.035 0.000 0.895 219 T CB -0.008 68.822 68.868 -0.064 0.000 1.163 219 T HN 0.420 nan 8.240 nan 0.000 0.517 220 I N 4.171 124.725 120.570 -0.026 0.000 2.416 220 I HA 0.212 4.382 4.170 0.000 0.000 0.288 220 I C -1.949 174.167 176.117 -0.001 0.000 1.051 220 I CA -2.054 59.235 61.300 -0.018 0.000 1.375 220 I CB 1.102 39.086 38.000 -0.026 0.000 1.407 220 I HN -0.111 nan 8.210 nan 0.000 0.516 221 P HA 0.119 nan 4.420 nan 0.000 0.214 221 P C -0.437 176.873 177.300 0.017 0.000 1.807 221 P CA 0.058 63.170 63.100 0.020 0.000 0.921 221 P CB 0.096 31.812 31.700 0.027 0.000 1.835 225 L N 5.254 126.444 121.223 -0.055 0.000 2.376 225 L HA 0.299 4.639 4.340 0.000 0.000 0.250 225 L C 0.250 177.074 176.870 -0.077 0.000 1.335 225 L CA 0.492 55.294 54.840 -0.063 0.000 1.214 225 L CB -1.699 40.298 42.059 -0.103 0.000 1.395 225 L HN 0.507 nan 8.230 nan 0.000 0.424 226 N N -0.709 117.961 118.700 -0.051 0.000 2.530 226 N HA 0.141 4.881 4.740 0.000 0.000 0.283 226 N C 0.711 176.170 175.510 -0.086 0.000 1.238 226 N CA -0.702 52.306 53.050 -0.071 0.000 0.971 226 N CB 0.347 38.790 38.487 -0.073 0.000 1.195 226 N HN 0.281 nan 8.380 nan 0.000 0.583 227 Q N -1.166 118.503 119.800 -0.218 0.000 2.152 227 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 227 Q C 1.392 177.179 176.000 -0.354 0.000 0.985 227 Q CA 2.329 57.788 55.803 -0.574 0.000 0.863 227 Q CB -0.291 27.970 28.738 -0.796 0.000 0.904 227 Q HN 0.845 nan 8.270 nan 0.000 0.422 228 T N -1.618 112.827 114.554 -0.182 0.000 2.896 228 T HA -0.034 4.316 4.350 0.000 0.000 0.263 228 T C 1.781 176.469 174.700 -0.020 0.000 1.050 228 T CA 1.126 63.172 62.100 -0.089 0.000 1.140 228 T CB -0.155 68.669 68.868 -0.072 0.000 0.877 228 T HN 0.162 nan 8.240 nan 0.000 0.457 229 V N 1.759 121.666 119.914 -0.012 0.000 2.237 229 V HA -0.059 4.061 4.120 0.000 0.000 0.245 229 V C 2.812 178.935 176.094 0.049 0.000 1.046 229 V CA 1.859 64.168 62.300 0.015 0.000 1.007 229 V CB -0.841 30.989 31.823 0.012 0.000 0.638 229 V HN 0.451 nan 8.190 nan 0.000 0.445 230 L N 1.123 122.398 121.223 0.087 0.000 2.189 230 L HA -0.202 4.138 4.340 0.000 0.000 0.214 230 L C 2.571 179.557 176.870 0.194 0.000 1.097 230 L CA 1.881 56.817 54.840 0.159 0.000 0.764 230 L CB -0.644 41.594 42.059 0.298 0.000 0.900 230 L HN 0.573 nan 8.230 nan 0.000 0.436 231 S N -2.162 113.676 115.700 0.230 0.000 2.555 231 S HA 0.002 4.472 4.470 0.000 0.000 0.230 231 S C 1.121 175.775 174.600 0.091 0.000 0.978 231 S CA 0.035 58.361 58.200 0.209 0.000 0.934 231 S CB -0.028 63.284 63.200 0.187 0.000 0.766 231 S HN 0.273 nan 8.310 nan 0.000 0.533 235 P HA -0.096 nan 4.420 nan 0.000 0.220 235 P C 1.339 178.658 177.300 0.032 0.000 1.144 235 P CA 1.247 64.353 63.100 0.011 0.000 0.800 235 P CB -0.010 31.695 31.700 0.007 0.000 0.772 236 K N -0.677 119.739 120.400 0.027 0.000 2.127 236 K HA -0.105 4.215 4.320 0.000 0.000 0.208 236 K C 0.281 176.918 176.600 0.063 0.000 1.047 236 K CA 1.277 57.586 56.287 0.038 0.000 0.927 236 K CB -1.238 31.264 32.500 0.004 0.000 0.716 236 K HN 0.018 nan 8.250 nan 0.000 0.450 237 T N 1.836 116.418 114.554 0.046 0.000 2.907 237 T HA 0.285 4.635 4.350 0.000 0.000 0.298 237 T C -0.525 174.222 174.700 0.077 0.000 1.017 237 T CA -0.564 61.572 62.100 0.060 0.000 1.118 237 T CB 1.160 70.048 68.868 0.034 0.000 0.948 237 T HN 0.226 nan 8.240 nan 0.000 0.531 238 L N 4.366 125.649 121.223 0.100 0.000 2.313 238 L HA 0.613 4.953 4.340 0.000 0.000 0.283 238 L C -1.007 175.898 176.870 0.059 0.000 1.013 238 L CA -0.466 54.426 54.840 0.087 0.000 0.816 238 L CB 0.787 42.917 42.059 0.118 0.000 1.236 238 L HN 0.601 nan 8.230 nan 0.000 0.419 239 I N 6.269 126.866 120.570 0.044 0.000 2.321 239 I HA 0.285 4.455 4.170 0.000 0.000 0.291 239 I C -0.633 175.508 176.117 0.039 0.000 0.998 239 I CA -0.305 61.017 61.300 0.037 0.000 1.227 239 I CB 1.123 39.145 38.000 0.036 0.000 1.368 239 I HN 0.470 nan 8.210 nan 0.000 0.466 240 L N 6.069 127.305 121.223 0.021 0.000 2.287 240 L HA 0.323 4.663 4.340 0.000 0.000 0.280 240 L C -0.246 176.646 176.870 0.037 0.000 1.055 240 L CA -0.413 54.441 54.840 0.023 0.000 0.863 240 L CB 0.442 42.504 42.059 0.005 0.000 1.245 240 L HN 0.515 nan 8.230 nan 0.000 0.432 241 D N 3.439 123.898 120.400 0.098 0.000 2.316 241 D HA 0.192 4.832 4.640 0.000 0.000 0.245 241 D C 0.585 176.948 176.300 0.106 0.000 1.171 241 D CA -0.020 54.049 54.000 0.115 0.000 0.856 241 D CB 1.504 42.433 40.800 0.215 0.000 1.090 241 D HN 0.416 nan 8.370 nan 0.000 0.476 242 L N 2.340 123.601 121.223 0.063 0.000 2.616 242 L HA 0.297 4.637 4.340 0.000 0.000 0.229 242 L C 1.247 178.154 176.870 0.062 0.000 1.110 242 L CA -0.293 54.580 54.840 0.055 0.000 0.884 242 L CB 0.029 42.106 42.059 0.030 0.000 1.115 242 L HN 0.315 nan 8.230 nan 0.000 0.481 243 A N 0.334 123.194 122.820 0.066 0.000 2.386 243 A HA 0.310 4.630 4.320 0.000 0.000 0.246 243 A C 0.674 178.306 177.584 0.080 0.000 1.089 243 A CA -0.114 51.961 52.037 0.062 0.000 0.790 243 A CB 0.201 19.232 19.000 0.052 0.000 1.042 243 A HN 0.229 nan 8.150 nan 0.000 0.497 244 S N 0.799 116.543 115.700 0.074 0.000 2.573 244 S HA 0.199 4.669 4.470 0.000 0.000 0.277 244 S C 0.427 175.073 174.600 0.078 0.000 1.346 244 S CA -0.437 57.808 58.200 0.074 0.000 1.034 244 S CB 0.243 63.485 63.200 0.070 0.000 0.879 244 S HN 0.621 nan 8.310 nan 0.000 0.528 245 R N 2.306 122.847 120.500 0.068 0.000 2.566 245 R HA 0.002 4.342 4.340 0.000 0.000 0.273 245 R C -1.333 175.008 176.300 0.068 0.000 0.981 245 R CA -0.659 55.483 56.100 0.069 0.000 1.091 245 R CB -0.523 29.801 30.300 0.040 0.000 0.924 245 R HN 0.546 nan 8.270 nan 0.000 0.411 246 P HA -0.019 nan 4.420 nan 0.000 0.239 246 P C 0.603 178.034 177.300 0.219 0.000 1.184 246 P CA 0.978 64.154 63.100 0.126 0.000 0.760 246 P CB 0.303 32.068 31.700 0.108 0.000 0.884 247 G N -0.409 108.493 108.800 0.170 0.000 2.660 247 G HA2 -0.006 3.954 3.960 0.000 0.000 0.215 247 G HA3 -0.006 3.954 3.960 0.000 0.000 0.215 247 G C 0.392 175.338 174.900 0.076 0.000 1.345 247 G CA -0.472 44.742 45.100 0.189 0.000 0.877 247 G HN 0.361 nan 8.290 nan 0.000 0.549 248 G N -0.890 107.912 108.800 0.003 0.000 3.651 248 G HA2 0.560 4.521 3.960 0.000 0.000 0.279 248 G HA3 0.560 4.521 3.960 0.000 0.000 0.279 248 G C 0.225 175.018 174.900 -0.179 0.000 1.024 248 G CA 1.290 46.352 45.100 -0.062 0.000 0.813 248 G HN 1.115 nan 8.290 nan 0.000 0.518 249 T N 0.002 114.317 114.554 -0.398 0.000 2.876 249 T HA 0.256 4.606 4.350 0.000 0.000 0.289 249 T C -1.179 173.131 174.700 -0.651 0.000 1.014 249 T CA -0.554 61.155 62.100 -0.652 0.000 0.986 249 T CB 2.440 70.663 68.868 -1.075 0.000 1.021 249 T HN -0.052 nan 8.240 nan 0.000 0.458 250 D N 2.067 122.270 120.400 -0.327 0.000 2.600 250 D HA 0.133 4.773 4.640 0.000 0.000 0.226 250 D C 0.584 176.852 176.300 -0.053 0.000 1.119 250 D CA -0.337 53.591 54.000 -0.120 0.000 1.051 250 D CB -0.379 40.402 40.800 -0.031 0.000 1.106 250 D HN 0.457 nan 8.370 nan 0.000 0.491 251 F N 1.332 121.323 119.950 0.067 0.000 2.120 251 F HA -0.206 4.321 4.527 0.000 0.000 0.300 251 F C 2.362 178.197 175.800 0.057 0.000 1.095 251 F CA 1.034 59.065 58.000 0.051 0.000 1.249 251 F CB -0.041 38.977 39.000 0.030 0.000 0.995 251 F HN 0.169 nan 8.300 nan 0.000 0.480 252 K N -1.008 119.546 120.400 0.257 0.000 2.152 252 K HA -0.234 4.086 4.320 0.000 0.000 0.206 252 K C 1.830 178.531 176.600 0.167 0.000 1.048 252 K CA 1.568 57.959 56.287 0.173 0.000 0.933 252 K CB -0.453 32.133 32.500 0.143 0.000 0.721 252 K HN 0.293 nan 8.250 nan 0.000 0.447 253 Y N 1.258 121.586 120.300 0.047 0.000 2.243 253 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 253 Y C 2.296 178.211 175.900 0.025 0.000 1.124 253 Y CA 0.774 58.888 58.100 0.023 0.000 1.159 253 Y CB -0.373 38.088 38.460 0.001 0.000 1.008 253 Y HN 0.007 nan 8.280 nan 0.000 0.527 254 A N 0.148 122.990 122.820 0.036 0.000 1.948 254 A HA -0.273 4.047 4.320 0.000 0.000 0.220 254 A C 2.064 179.612 177.584 -0.059 0.000 1.177 254 A CA 2.034 54.053 52.037 -0.031 0.000 0.636 254 A CB -0.854 18.181 19.000 0.058 0.000 0.815 254 A HN 0.527 nan 8.150 nan 0.000 0.449 255 E N 0.308 120.509 120.200 0.002 0.000 2.035 255 E HA -0.216 4.134 4.350 0.000 0.000 0.204 255 E C 1.960 178.516 176.600 -0.073 0.000 1.025 255 E CA 2.058 58.453 56.400 -0.008 0.000 0.835 255 E CB -0.260 29.460 29.700 0.034 0.000 0.764 255 E HN 0.587 nan 8.360 nan 0.000 0.457 256 K N -0.418 119.911 120.400 -0.119 0.000 2.160 256 K HA -0.174 4.146 4.320 0.000 0.000 0.206 256 K C 2.010 178.480 176.600 -0.217 0.000 1.047 256 K CA 1.351 57.546 56.287 -0.153 0.000 0.930 256 K CB -0.039 32.368 32.500 -0.155 0.000 0.720 256 K HN 0.228 nan 8.250 nan 0.000 0.450 257 Q N -1.044 118.559 119.800 -0.328 0.000 2.424 257 Q HA 0.037 4.377 4.340 0.000 0.000 0.204 257 Q C 1.168 177.088 176.000 -0.133 0.000 0.933 257 Q CA 0.883 56.525 55.803 -0.269 0.000 0.929 257 Q CB 0.953 29.472 28.738 -0.365 0.000 1.037 257 Q HN 0.540 nan 8.270 nan 0.000 0.511 258 G N 1.444 110.185 108.800 -0.098 0.000 2.132 258 G HA2 -0.255 3.705 3.960 0.000 0.000 0.234 258 G HA3 -0.255 3.705 3.960 0.000 0.000 0.234 258 G C 0.062 174.949 174.900 -0.022 0.000 0.989 258 G CA -0.050 45.024 45.100 -0.043 0.000 0.676 258 G HN 0.314 nan 8.290 nan 0.000 0.522 259 I N 0.978 121.529 120.570 -0.031 0.000 2.337 259 I HA 0.250 4.420 4.170 0.000 0.000 0.291 259 I C 0.847 176.981 176.117 0.028 0.000 1.046 259 I CA -0.528 60.773 61.300 0.001 0.000 1.324 259 I CB 1.161 39.158 38.000 -0.005 0.000 1.409 259 I HN 0.111 nan 8.210 nan 0.000 0.494 260 K N 6.131 126.555 120.400 0.039 0.000 2.419 260 K HA 0.420 4.740 4.320 0.000 0.000 0.282 260 K C -0.532 176.099 176.600 0.051 0.000 1.056 260 K CA 0.049 56.362 56.287 0.043 0.000 1.035 260 K CB 0.402 32.930 32.500 0.046 0.000 0.921 260 K HN 0.731 nan 8.250 nan 0.000 0.472 261 A N 6.038 128.911 122.820 0.089 0.000 2.357 261 A HA 0.460 4.780 4.320 0.000 0.000 0.295 261 A C -1.211 176.488 177.584 0.192 0.000 1.121 261 A CA -0.845 51.292 52.037 0.167 0.000 0.742 261 A CB 0.599 19.746 19.000 0.246 0.000 1.181 261 A HN 0.689 nan 8.150 nan 0.000 0.454 262 L N 2.560 123.843 121.223 0.100 0.000 2.322 262 L HA 0.499 4.839 4.340 0.000 0.000 0.279 262 L C -0.327 176.576 176.870 0.054 0.000 1.036 262 L CA -0.617 54.219 54.840 -0.006 0.000 0.807 262 L CB 1.730 43.714 42.059 -0.124 0.000 1.226 262 L HN 0.618 nan 8.230 nan 0.000 0.433 263 L N 2.898 124.051 121.223 -0.116 0.000 2.264 263 L HA 0.521 4.861 4.340 0.000 0.000 0.289 263 L C -0.025 176.823 176.870 -0.038 0.000 1.044 263 L CA -0.331 54.465 54.840 -0.074 0.000 0.807 263 L CB 1.407 43.303 42.059 -0.272 0.000 1.192 263 L HN 0.754 nan 8.230 nan 0.000 0.425 264 A N 7.144 129.974 122.820 0.017 0.000 2.644 264 A HA 0.589 4.909 4.320 0.000 0.000 0.343 264 A C -2.478 175.129 177.584 0.038 0.000 1.324 264 A CA -1.182 50.868 52.037 0.021 0.000 0.846 264 A CB 0.016 19.035 19.000 0.032 0.000 1.128 264 A HN 0.421 nan 8.150 nan 0.000 0.484 265 P HA 0.429 nan 4.420 nan 0.000 0.282 265 P C 0.708 178.045 177.300 0.061 0.000 1.249 265 P CA 0.722 63.851 63.100 0.049 0.000 0.806 265 P CB 1.275 32.993 31.700 0.030 0.000 0.984 266 G N 1.644 110.501 108.800 0.095 0.000 2.295 266 G HA2 -0.262 3.698 3.960 0.000 0.000 0.287 266 G HA3 -0.262 3.698 3.960 0.000 0.000 0.287 266 G C 0.542 175.500 174.900 0.097 0.000 1.055 266 G CA -0.087 45.083 45.100 0.117 0.000 0.922 266 G HN 0.426 nan 8.290 nan 0.000 0.503 267 L N 0.461 121.736 121.223 0.087 0.000 1.989 267 L HA 0.030 4.370 4.340 0.000 0.000 0.211 267 L C 0.813 177.727 176.870 0.074 0.000 1.071 267 L CA 2.604 57.488 54.840 0.073 0.000 0.749 267 L CB -1.492 40.607 42.059 0.067 0.000 0.890 267 L HN 0.231 nan 8.230 nan 0.000 0.431 268 P HA -0.163 nan 4.420 nan 0.000 0.215 268 P C 1.619 178.968 177.300 0.082 0.000 1.163 268 P CA 1.926 65.069 63.100 0.070 0.000 0.894 268 P CB -0.302 31.434 31.700 0.062 0.000 0.791 269 G N -1.226 107.639 108.800 0.108 0.000 2.462 269 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 269 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 269 G C 1.458 176.401 174.900 0.072 0.000 1.121 269 G CA 0.672 45.832 45.100 0.099 0.000 0.758 269 G HN 0.264 nan 8.290 nan 0.000 0.559 270 I N -0.851 119.758 120.570 0.065 0.000 2.512 270 I HA 0.045 4.215 4.170 0.000 0.000 0.247 270 I C 2.584 178.730 176.117 0.048 0.000 1.094 270 I CA 0.113 61.444 61.300 0.052 0.000 1.427 270 I CB -0.114 37.915 38.000 0.048 0.000 1.149 270 I HN -0.001 nan 8.210 nan 0.000 0.438 271 V N 0.664 120.609 119.914 0.051 0.000 2.427 271 V HA 0.002 4.122 4.120 0.000 0.000 0.248 271 V C 0.982 177.101 176.094 0.041 0.000 1.051 271 V CA 1.599 63.925 62.300 0.045 0.000 1.048 271 V CB 0.046 31.898 31.823 0.047 0.000 0.666 271 V HN 0.463 nan 8.190 nan 0.000 0.456 272 A N -0.897 121.950 122.820 0.045 0.000 3.409 272 A HA 0.558 4.878 4.320 0.000 0.000 0.282 272 A C -1.829 175.783 177.584 0.047 0.000 1.064 272 A CA -0.575 51.486 52.037 0.041 0.000 0.889 272 A CB 0.393 19.414 19.000 0.035 0.000 1.251 272 A HN 0.319 nan 8.150 nan 0.000 0.538 273 P HA -0.178 nan 4.420 nan 0.000 0.217 273 P C 1.565 178.901 177.300 0.059 0.000 1.150 273 P CA 1.120 64.258 63.100 0.063 0.000 0.832 273 P CB 0.309 32.050 31.700 0.068 0.000 0.787 274 K N -0.462 119.966 120.400 0.048 0.000 2.026 274 K HA -0.095 4.225 4.320 0.000 0.000 0.208 274 K C 1.823 178.439 176.600 0.027 0.000 1.048 274 K CA 1.890 58.201 56.287 0.040 0.000 0.929 274 K CB -0.638 31.881 32.500 0.032 0.000 0.713 274 K HN 0.076 nan 8.250 nan 0.000 0.439 275 T N 1.055 115.621 114.554 0.021 0.000 2.708 275 T HA -0.144 4.206 4.350 0.000 0.000 0.266 275 T C 1.938 176.642 174.700 0.007 0.000 1.037 275 T CA 1.436 63.540 62.100 0.007 0.000 1.146 275 T CB -0.349 68.526 68.868 0.012 0.000 0.865 275 T HN 0.376 nan 8.240 nan 0.000 0.435 276 A N 1.498 124.337 122.820 0.030 0.000 1.908 276 A HA 0.039 4.359 4.320 0.000 0.000 0.218 276 A C 2.639 180.250 177.584 0.045 0.000 1.181 276 A CA 1.959 54.022 52.037 0.044 0.000 0.627 276 A CB -1.385 17.662 19.000 0.078 0.000 0.818 276 A HN 0.535 nan 8.150 nan 0.000 0.445 277 G N -1.568 107.260 108.800 0.047 0.000 2.448 277 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 277 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 277 G C 1.581 176.484 174.900 0.004 0.000 1.135 277 G CA 0.931 46.057 45.100 0.043 0.000 0.784 277 G HN 0.601 nan 8.290 nan 0.000 0.543 278 Q N -0.408 119.383 119.800 -0.015 0.000 2.123 278 Q HA 0.102 4.442 4.340 0.000 0.000 0.199 278 Q C 2.486 178.426 176.000 -0.100 0.000 0.966 278 Q CA 0.622 56.394 55.803 -0.053 0.000 0.845 278 Q CB -0.121 28.584 28.738 -0.054 0.000 0.907 278 Q HN 0.533 nan 8.270 nan 0.000 0.439 279 I N 0.243 120.753 120.570 -0.100 0.000 2.113 279 I HA -0.340 3.830 4.170 0.000 0.000 0.238 279 I C 2.049 178.106 176.117 -0.100 0.000 1.070 279 I CA 1.178 62.384 61.300 -0.156 0.000 1.332 279 I CB -0.346 37.605 38.000 -0.082 0.000 1.044 279 I HN 0.235 nan 8.210 nan 0.000 0.402 280 L N 0.575 121.781 121.223 -0.028 0.000 1.978 280 L HA -0.304 4.036 4.340 0.000 0.000 0.218 280 L C 2.906 179.741 176.870 -0.059 0.000 1.075 280 L CA 1.735 56.572 54.840 -0.005 0.000 0.767 280 L CB -1.039 41.051 42.059 0.052 0.000 0.890 280 L HN 0.312 nan 8.230 nan 0.000 0.434 281 A N 0.265 123.047 122.820 -0.063 0.000 1.903 281 A HA -0.264 4.056 4.320 0.000 0.000 0.219 281 A C 2.061 179.583 177.584 -0.104 0.000 1.191 281 A CA 2.420 54.406 52.037 -0.084 0.000 0.638 281 A CB -0.677 18.282 19.000 -0.069 0.000 0.823 281 A HN 0.496 nan 8.150 nan 0.000 0.451 282 N N -0.239 118.392 118.700 -0.114 0.000 2.171 282 N HA -0.074 4.666 4.740 0.000 0.000 0.184 282 N C 1.688 177.135 175.510 -0.105 0.000 1.021 282 N CA 1.485 54.461 53.050 -0.123 0.000 0.854 282 N CB -0.625 37.756 38.487 -0.177 0.000 0.994 282 N HN 0.257 nan 8.380 nan 0.000 0.426 283 V N 1.637 121.491 119.914 -0.099 0.000 2.343 283 V HA -0.156 3.964 4.120 0.000 0.000 0.247 283 V C 2.395 178.427 176.094 -0.104 0.000 1.051 283 V CA 1.128 63.397 62.300 -0.051 0.000 1.036 283 V CB -0.564 31.262 31.823 0.006 0.000 0.654 283 V HN 0.220 nan 8.190 nan 0.000 0.451 284 L N 0.249 121.364 121.223 -0.180 0.000 2.042 284 L HA -0.221 4.119 4.340 0.000 0.000 0.210 284 L C 2.758 179.497 176.870 -0.217 0.000 1.076 284 L CA 2.056 56.701 54.840 -0.325 0.000 0.749 284 L CB -0.603 41.243 42.059 -0.354 0.000 0.893 284 L HN 0.472 nan 8.230 nan 0.000 0.432 285 S N -0.347 115.271 115.700 -0.137 0.000 2.382 285 S HA -0.243 4.227 4.470 0.000 0.000 0.228 285 S C 2.135 176.702 174.600 -0.055 0.000 1.027 285 S CA 1.489 59.636 58.200 -0.089 0.000 0.991 285 S CB -0.153 63.003 63.200 -0.073 0.000 0.823 285 S HN 0.329 nan 8.310 nan 0.000 0.469 286 K N 0.482 120.855 120.400 -0.046 0.000 2.057 286 K HA 0.008 4.328 4.320 0.000 0.000 0.206 286 K C 2.218 178.823 176.600 0.009 0.000 1.050 286 K CA 1.333 57.614 56.287 -0.010 0.000 0.935 286 K CB -0.350 32.153 32.500 0.004 0.000 0.715 286 K HN 0.452 nan 8.250 nan 0.000 0.439 287 L N 0.950 122.171 121.223 -0.004 0.000 2.056 287 L HA -0.158 4.182 4.340 0.000 0.000 0.207 287 L C 2.479 179.399 176.870 0.083 0.000 1.078 287 L CA 0.868 55.743 54.840 0.058 0.000 0.749 287 L CB -0.310 41.789 42.059 0.068 0.000 0.901 287 L HN 0.196 nan 8.230 nan 0.000 0.433 288 L N -0.514 120.715 121.223 0.010 0.000 2.191 288 L HA -0.167 4.173 4.340 0.000 0.000 0.212 288 L C 2.763 179.667 176.870 0.057 0.000 1.103 288 L CA 0.879 55.750 54.840 0.051 0.000 0.769 288 L CB -0.580 41.472 42.059 -0.011 0.000 0.908 288 L HN 0.235 nan 8.230 nan 0.000 0.438 289 A N -0.393 122.448 122.820 0.035 0.000 1.929 289 A HA -0.182 4.138 4.320 0.000 0.000 0.216 289 A C 2.175 179.788 177.584 0.049 0.000 1.176 289 A CA 1.204 53.261 52.037 0.034 0.000 0.628 289 A CB -0.301 18.710 19.000 0.019 0.000 0.816 289 A HN 0.384 nan 8.150 nan 0.000 0.444 290 E N -0.179 120.057 120.200 0.060 0.000 2.049 290 E HA -0.213 4.137 4.350 0.000 0.000 0.198 290 E C 1.882 178.530 176.600 0.080 0.000 1.007 290 E CA 1.515 57.956 56.400 0.067 0.000 0.809 290 E CB -0.342 29.405 29.700 0.079 0.000 0.749 290 E HN 0.698 nan 8.360 nan 0.000 0.450 291 I N 0.967 121.602 120.570 0.109 0.000 2.151 291 I HA -0.348 3.822 4.170 0.000 0.000 0.243 291 I C 2.803 178.987 176.117 0.111 0.000 1.080 291 I CA 1.360 62.737 61.300 0.129 0.000 1.339 291 I CB -0.323 37.777 38.000 0.167 0.000 1.039 291 I HN 0.185 nan 8.210 nan 0.000 0.409 292 Q N 0.744 120.598 119.800 0.090 0.000 2.226 292 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 292 Q C 2.211 178.237 176.000 0.043 0.000 0.975 292 Q CA 1.486 57.329 55.803 0.067 0.000 0.866 292 Q CB -0.052 28.718 28.738 0.052 0.000 0.915 292 Q HN 0.589 nan 8.270 nan 0.000 0.440 293 A N 0.252 123.097 122.820 0.042 0.000 2.121 293 A HA -0.168 4.153 4.320 0.000 0.000 0.218 293 A C 1.491 179.087 177.584 0.021 0.000 1.154 293 A CA 1.257 53.311 52.037 0.029 0.000 0.679 293 A CB -0.144 18.874 19.000 0.030 0.000 0.795 293 A HN 0.464 nan 8.150 nan 0.000 0.458 294 E N -0.463 119.752 120.200 0.024 0.000 2.140 294 E HA 0.047 4.397 4.350 0.000 0.000 0.191 294 E C 0.416 177.003 176.600 -0.021 0.000 0.973 294 E CA 0.527 56.931 56.400 0.006 0.000 0.829 294 E CB 0.131 29.839 29.700 0.014 0.000 0.781 294 E HN 0.631 nan 8.360 nan 0.000 0.466 295 E N 0.000 120.181 120.200 -0.032 0.000 2.725 295 E HA 0.000 4.350 4.350 0.000 0.000 0.291 295 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 295 E CB 0.000 29.608 29.700 -0.154 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440