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 1bpj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSTTL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.104 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.650 32.600 0.084 0.000 1.302 2 L N 2.313 123.614 121.223 0.130 0.000 2.012 2 L HA -0.133 4.208 4.340 0.001 0.000 0.210 2 L C 2.120 179.157 176.870 0.278 0.000 1.073 2 L CA 2.725 57.679 54.840 0.190 0.000 0.748 2 L CB -0.509 41.657 42.059 0.178 0.000 0.891 2 L HN 0.836 nan 8.230 nan 0.000 0.431 3 E N -1.554 118.786 120.200 0.233 0.000 2.478 3 E HA -0.265 4.085 4.350 0.001 0.000 0.198 3 E C 1.838 178.602 176.600 0.274 0.000 1.046 3 E CA 0.492 57.068 56.400 0.293 0.000 0.870 3 E CB -0.286 29.524 29.700 0.182 0.000 0.818 3 E HN 0.508 nan 8.360 nan 0.000 0.527 4 Q N 1.553 121.456 119.800 0.173 0.000 2.173 4 Q HA -0.136 4.204 4.340 0.001 0.000 0.208 4 Q C -0.771 175.287 176.000 0.096 0.000 0.989 4 Q CA 2.249 58.117 55.803 0.109 0.000 0.872 4 Q CB -1.065 27.709 28.738 0.059 0.000 0.909 4 Q HN 0.338 nan 8.270 nan 0.000 0.420 5 P HA -0.199 nan 4.420 nan 0.000 0.216 5 P C 0.739 178.115 177.300 0.126 0.000 1.153 5 P CA 1.378 64.490 63.100 0.020 0.000 0.858 5 P CB -0.281 31.284 31.700 -0.225 0.000 0.789 6 Y N 0.132 120.521 120.300 0.147 0.000 2.163 6 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 6 Y C 2.064 177.989 175.900 0.042 0.000 1.136 6 Y CA 1.415 59.590 58.100 0.125 0.000 1.147 6 Y CB -1.084 37.478 38.460 0.170 0.000 0.987 6 Y HN -0.223 nan 8.280 nan 0.000 0.509 7 L N 0.065 121.279 121.223 -0.015 0.000 2.042 7 L HA -0.260 4.080 4.340 0.001 0.000 0.210 7 L C 2.010 178.788 176.870 -0.155 0.000 1.076 7 L CA 1.677 56.450 54.840 -0.112 0.000 0.749 7 L CB -0.638 41.435 42.059 0.023 0.000 0.893 7 L HN 0.226 nan 8.230 nan 0.000 0.432 8 D N -0.106 120.242 120.400 -0.087 0.000 2.178 8 D HA -0.177 4.463 4.640 0.001 0.000 0.201 8 D C 2.211 178.421 176.300 -0.150 0.000 0.980 8 D CA 0.915 54.867 54.000 -0.079 0.000 0.842 8 D CB -0.099 40.688 40.800 -0.022 0.000 0.948 8 D HN 0.260 nan 8.370 nan 0.000 0.472 9 L N 0.345 121.432 121.223 -0.227 0.000 2.056 9 L HA -0.145 4.195 4.340 0.001 0.000 0.207 9 L C 2.204 178.844 176.870 -0.383 0.000 1.078 9 L CA 1.201 55.812 54.840 -0.383 0.000 0.749 9 L CB -0.164 41.636 42.059 -0.431 0.000 0.901 9 L HN -0.022 nan 8.230 nan 0.000 0.433 10 A N -0.154 122.418 122.820 -0.414 0.000 1.877 10 A HA -0.268 4.052 4.320 0.001 0.000 0.216 10 A C 2.302 179.776 177.584 -0.184 0.000 1.186 10 A CA 1.977 53.828 52.037 -0.309 0.000 0.620 10 A CB -0.453 18.354 19.000 -0.321 0.000 0.822 10 A HN 0.382 nan 8.150 nan 0.000 0.443 11 K N -0.683 119.622 120.400 -0.160 0.000 2.026 11 K HA -0.185 4.136 4.320 0.001 0.000 0.208 11 K C 2.244 178.774 176.600 -0.116 0.000 1.048 11 K CA 1.750 57.973 56.287 -0.107 0.000 0.929 11 K CB -0.134 32.316 32.500 -0.082 0.000 0.713 11 K HN 0.329 nan 8.250 nan 0.000 0.439 12 K N 0.803 121.115 120.400 -0.146 0.000 2.063 12 K HA -0.128 4.192 4.320 0.001 0.000 0.208 12 K C 1.674 178.169 176.600 -0.175 0.000 1.048 12 K CA 1.331 57.528 56.287 -0.151 0.000 0.928 12 K CB -0.181 32.208 32.500 -0.185 0.000 0.713 12 K HN -0.060 nan 8.250 nan 0.000 0.442 13 V N 0.800 120.592 119.914 -0.204 0.000 2.667 13 V HA -0.133 3.987 4.120 0.001 0.000 0.252 13 V C 2.117 178.138 176.094 -0.122 0.000 1.065 13 V CA 1.311 63.502 62.300 -0.182 0.000 1.083 13 V CB -0.359 31.352 31.823 -0.188 0.000 0.692 13 V HN 0.271 nan 8.190 nan 0.000 0.468 14 L N -0.417 120.750 121.223 -0.092 0.000 2.240 14 L HA -0.080 4.260 4.340 0.001 0.000 0.211 14 L C 2.031 178.833 176.870 -0.115 0.000 1.106 14 L CA 1.210 56.017 54.840 -0.056 0.000 0.793 14 L CB -0.367 41.676 42.059 -0.027 0.000 0.927 14 L HN 0.331 nan 8.230 nan 0.000 0.446 15 D N -0.252 120.079 120.400 -0.116 0.000 2.201 15 D HA -0.108 4.533 4.640 0.001 0.000 0.209 15 D C 1.465 177.690 176.300 -0.124 0.000 0.961 15 D CA 0.989 54.925 54.000 -0.106 0.000 0.861 15 D CB 0.308 41.061 40.800 -0.079 0.000 0.997 15 D HN 0.429 nan 8.370 nan 0.000 0.486 16 E N -0.385 119.726 120.200 -0.148 0.000 2.759 16 E HA 0.234 4.585 4.350 0.001 0.000 0.220 16 E C 0.518 176.956 176.600 -0.270 0.000 0.974 16 E CA -0.372 55.942 56.400 -0.144 0.000 1.148 16 E CB 0.527 30.181 29.700 -0.076 0.000 1.059 16 E HN -0.006 nan 8.360 nan 0.000 0.493 17 G N 1.584 110.186 108.800 -0.329 0.000 2.364 17 G HA2 0.263 4.224 3.960 0.001 0.000 0.267 17 G HA3 0.263 4.224 3.960 0.001 0.000 0.267 17 G C -0.557 174.088 174.900 -0.424 0.000 1.233 17 G CA -0.277 44.559 45.100 -0.440 0.000 0.885 17 G HN 0.252 nan 8.290 nan 0.000 0.490 18 H N 0.799 119.850 119.070 -0.032 0.000 2.505 18 H HA 0.429 4.986 4.556 0.001 0.000 0.355 18 H C -0.643 174.773 175.328 0.146 0.000 1.179 18 H CA -1.009 55.051 56.048 0.021 0.000 1.343 18 H CB 1.146 30.933 29.762 0.041 0.000 1.501 18 H HN 0.399 nan 8.280 nan 0.000 0.569 19 F N 1.550 121.626 119.950 0.211 0.000 2.504 19 F HA 0.218 4.745 4.527 0.001 0.000 0.369 19 F C 0.243 176.143 175.800 0.166 0.000 1.082 19 F CA 0.180 58.340 58.000 0.267 0.000 1.216 19 F CB 0.212 39.351 39.000 0.232 0.000 1.108 19 F HN 0.488 nan 8.300 nan 0.000 0.554 20 K N 7.629 128.035 120.400 0.011 0.000 2.482 20 K HA 0.509 4.829 4.320 0.001 0.000 0.251 20 K C -2.925 173.634 176.600 -0.068 0.000 0.936 20 K CA -2.069 54.247 56.287 0.047 0.000 0.791 20 K CB 2.005 34.521 32.500 0.026 0.000 1.213 20 K HN 0.233 nan 8.250 nan 0.000 0.428 21 P HA 0.139 nan 4.420 nan 0.000 0.274 21 P C -1.449 175.844 177.300 -0.011 0.000 1.237 21 P CA -0.203 62.925 63.100 0.048 0.000 0.793 21 P CB 0.641 32.407 31.700 0.110 0.000 0.977 22 D N -0.046 120.369 120.400 0.024 0.000 2.592 22 D HA 0.154 4.794 4.640 0.001 0.000 0.263 22 D C 0.727 177.081 176.300 0.089 0.000 1.132 22 D CA -0.799 53.219 54.000 0.030 0.000 0.996 22 D CB 1.249 42.073 40.800 0.041 0.000 1.442 22 D HN 0.324 nan 8.370 nan 0.000 0.486 23 R N -0.850 119.705 120.500 0.092 0.000 2.159 23 R HA -0.125 4.215 4.340 0.001 0.000 0.237 23 R C 1.433 177.799 176.300 0.110 0.000 1.131 23 R CA 2.048 58.205 56.100 0.095 0.000 0.982 23 R CB -1.063 29.295 30.300 0.097 0.000 0.868 23 R HN 0.521 nan 8.270 nan 0.000 0.453 24 T N -1.363 113.264 114.554 0.122 0.000 3.122 24 T HA -0.020 4.330 4.350 0.001 0.000 0.250 24 T C 0.670 175.443 174.700 0.122 0.000 1.067 24 T CA 0.123 62.282 62.100 0.098 0.000 0.966 24 T CB -0.453 68.391 68.868 -0.039 0.000 1.002 24 T HN 0.675 nan 8.240 nan 0.000 0.542 25 H N -0.000 119.090 119.070 0.034 0.000 2.781 25 H HA -0.196 4.360 4.556 0.001 0.000 0.301 25 H C -0.144 175.214 175.328 0.049 0.000 1.124 25 H CA 1.295 57.368 56.048 0.042 0.000 1.154 25 H CB -2.586 27.189 29.762 0.022 0.000 1.355 25 H HN 0.483 nan 8.280 nan 0.000 0.385 26 T N -0.212 114.231 114.554 -0.184 0.000 3.081 26 T HA 0.374 4.725 4.350 0.001 0.000 0.255 26 T C 1.315 175.986 174.700 -0.048 0.000 1.113 26 T CA 1.073 63.057 62.100 -0.193 0.000 1.082 26 T CB -0.018 68.722 68.868 -0.215 0.000 0.939 26 T HN 1.223 nan 8.240 nan 0.000 0.506 27 G N 2.080 110.867 108.800 -0.022 0.000 2.981 27 G HA2 0.047 4.008 3.960 0.001 0.000 0.686 27 G HA3 0.047 4.008 3.960 0.001 0.000 0.686 27 G C -0.165 174.464 174.900 -0.451 0.000 1.068 27 G CA -0.408 44.542 45.100 -0.249 0.000 0.806 27 G HN 0.825 nan 8.290 nan 0.000 0.568 28 T N -0.293 113.824 114.554 -0.729 0.000 2.864 28 T HA 0.686 5.036 4.350 0.001 0.000 0.299 28 T C -1.079 173.274 174.700 -0.578 0.000 1.166 28 T CA -0.991 60.724 62.100 -0.642 0.000 1.007 28 T CB 1.956 70.525 68.868 -0.498 0.000 1.219 28 T HN 1.104 nan 8.240 nan 0.000 0.506 29 Y N 1.127 121.221 120.300 -0.343 0.000 2.353 29 Y HA 0.680 5.230 4.550 0.000 0.000 0.340 29 Y C 0.611 176.384 175.900 -0.211 0.000 0.972 29 Y CA -1.234 56.714 58.100 -0.252 0.000 1.157 29 Y CB 1.405 39.757 38.460 -0.179 0.000 1.157 29 Y HN 0.771 nan 8.280 nan 0.000 0.495 30 S N 4.762 120.446 115.700 -0.027 0.000 2.621 30 S HA 0.833 5.304 4.470 0.001 0.000 0.302 30 S C -0.575 173.921 174.600 -0.175 0.000 1.093 30 S CA -0.760 57.407 58.200 -0.056 0.000 1.017 30 S CB 1.437 64.643 63.200 0.011 0.000 1.077 30 S HN 0.562 nan 8.310 nan 0.000 0.517 31 I N -0.682 119.840 120.570 -0.079 0.000 2.692 31 I HA 0.653 4.823 4.170 0.001 0.000 0.293 31 I C -1.791 174.402 176.117 0.126 0.000 1.200 31 I CA -0.898 60.370 61.300 -0.052 0.000 1.036 31 I CB 1.591 39.496 38.000 -0.158 0.000 1.258 31 I HN 0.519 nan 8.210 nan 0.000 0.421 32 F N 6.026 126.005 119.950 0.048 0.000 2.388 32 F HA 0.823 5.350 4.527 0.001 0.000 0.358 32 F C 0.467 176.319 175.800 0.086 0.000 1.122 32 F CA 0.039 58.083 58.000 0.073 0.000 1.056 32 F CB 1.032 40.088 39.000 0.094 0.000 1.155 32 F HN 1.003 nan 8.300 nan 0.000 0.461 33 G N 4.124 112.677 108.800 -0.412 0.000 3.322 33 G HA2 0.182 4.142 3.960 0.001 0.000 0.686 33 G HA3 0.182 4.142 3.960 0.001 0.000 0.686 33 G C -1.599 173.292 174.900 -0.014 0.000 1.015 33 G CA -0.301 44.595 45.100 -0.339 0.000 0.826 33 G HN 1.415 nan 8.290 nan 0.000 0.538 34 H N 0.311 119.333 119.070 -0.080 0.000 3.020 34 H HA 0.679 5.236 4.556 0.000 0.000 0.303 34 H C -1.041 174.320 175.328 0.055 0.000 1.332 34 H CA -0.031 56.008 56.048 -0.014 0.000 1.282 34 H CB 1.584 31.325 29.762 -0.035 0.000 1.928 34 H HN 0.896 nan 8.280 nan 0.000 0.519 35 Q N 4.586 124.156 119.800 -0.384 0.000 2.295 35 Q HA 0.520 4.860 4.340 0.001 0.000 0.268 35 Q C -1.725 174.076 176.000 -0.331 0.000 1.010 35 Q CA -0.964 54.697 55.803 -0.238 0.000 0.856 35 Q CB 1.667 30.280 28.738 -0.210 0.000 1.349 35 Q HN 0.691 nan 8.270 nan 0.000 0.412 36 M N 2.066 121.534 119.600 -0.220 0.000 2.393 36 M HA 0.670 5.150 4.480 0.001 0.000 0.299 36 M C -1.188 174.854 176.300 -0.430 0.000 1.103 36 M CA -0.996 54.121 55.300 -0.304 0.000 0.910 36 M CB 2.491 34.964 32.600 -0.212 0.000 1.659 36 M HN 0.586 nan 8.290 nan 0.000 0.445 37 R N 1.464 121.679 120.500 -0.475 0.000 2.732 37 R HA 0.865 5.205 4.340 0.001 0.000 0.278 37 R C -1.923 174.056 176.300 -0.535 0.000 0.976 37 R CA -0.589 55.269 56.100 -0.403 0.000 0.963 37 R CB 1.483 31.652 30.300 -0.218 0.000 1.150 37 R HN 0.646 nan 8.270 nan 0.000 0.478 38 F N 0.318 120.259 119.950 -0.015 0.000 2.518 38 F HA 0.205 4.732 4.527 0.000 0.000 0.323 38 F C -0.411 175.434 175.800 0.075 0.000 1.129 38 F CA -1.001 57.037 58.000 0.062 0.000 0.920 38 F CB 2.112 41.201 39.000 0.148 0.000 1.160 38 F HN 0.567 nan 8.300 nan 0.000 0.440 39 D N 4.097 124.632 120.400 0.224 0.000 2.393 39 D HA 0.219 4.859 4.640 0.001 0.000 0.232 39 D C 0.731 177.136 176.300 0.175 0.000 1.192 39 D CA 0.042 54.137 54.000 0.158 0.000 0.882 39 D CB 0.783 41.647 40.800 0.106 0.000 1.038 39 D HN 0.560 nan 8.370 nan 0.000 0.499 40 L N 2.503 123.823 121.223 0.161 0.000 2.622 40 L HA -0.053 4.287 4.340 0.001 0.000 0.233 40 L C 1.942 178.908 176.870 0.160 0.000 1.156 40 L CA 0.418 55.351 54.840 0.155 0.000 0.866 40 L CB -0.416 41.680 42.059 0.062 0.000 0.980 40 L HN 0.330 nan 8.230 nan 0.000 0.448 41 S N -1.868 113.909 115.700 0.128 0.000 2.548 41 S HA 0.066 4.536 4.470 0.001 0.000 0.215 41 S C 1.630 176.299 174.600 0.116 0.000 0.976 41 S CA -0.153 58.118 58.200 0.119 0.000 0.908 41 S CB 0.085 63.340 63.200 0.092 0.000 0.781 41 S HN 0.265 nan 8.310 nan 0.000 0.519 42 K N 1.345 121.819 120.400 0.124 0.000 2.367 42 K HA 0.383 4.703 4.320 0.001 0.000 0.194 42 K C 0.920 177.594 176.600 0.124 0.000 1.027 42 K CA 0.629 56.984 56.287 0.113 0.000 1.075 42 K CB 0.615 33.181 32.500 0.109 0.000 0.845 42 K HN 0.542 nan 8.250 nan 0.000 0.529 43 G N 1.077 109.969 108.800 0.154 0.000 2.326 43 G HA2 -0.040 3.920 3.960 0.001 0.000 0.413 43 G HA3 -0.040 3.920 3.960 0.001 0.000 0.413 43 G C -1.794 173.231 174.900 0.209 0.000 1.444 43 G CA -1.093 44.107 45.100 0.166 0.000 1.002 43 G HN -0.008 nan 8.290 nan 0.000 0.649 44 F N 3.144 123.106 119.950 0.019 0.000 2.467 44 F HA 0.539 5.066 4.527 0.000 0.000 0.362 44 F C -1.190 174.572 175.800 -0.064 0.000 1.090 44 F CA -2.059 55.927 58.000 -0.024 0.000 1.202 44 F CB 1.474 40.390 39.000 -0.140 0.000 1.113 44 F HN 0.187 nan 8.300 nan 0.000 0.541 45 P HA 0.050 nan 4.420 nan 0.000 0.230 45 P C -0.840 176.184 177.300 -0.461 0.000 1.791 45 P CA 0.059 62.885 63.100 -0.457 0.000 1.020 45 P CB 0.123 31.363 31.700 -0.767 0.000 1.977 46 L N 3.001 124.077 121.223 -0.246 0.000 2.276 46 L HA 0.268 4.608 4.340 0.001 0.000 0.286 46 L C 0.160 177.002 176.870 -0.047 0.000 1.024 46 L CA -0.914 53.801 54.840 -0.209 0.000 0.826 46 L CB 0.780 42.653 42.059 -0.310 0.000 1.211 46 L HN 0.080 nan 8.230 nan 0.000 0.422 47 L N 4.597 125.767 121.223 -0.088 0.000 2.706 47 L HA -0.052 4.289 4.340 0.001 0.000 0.282 47 L C 1.355 178.317 176.870 0.154 0.000 1.219 47 L CA 0.743 55.571 54.840 -0.020 0.000 0.935 47 L CB 0.073 42.031 42.059 -0.168 0.000 1.204 47 L HN 0.831 nan 8.230 nan 0.000 0.491 48 T N -3.503 111.135 114.554 0.139 0.000 3.057 48 T HA -0.059 4.292 4.350 0.001 0.000 0.254 48 T C 1.383 176.135 174.700 0.087 0.000 1.094 48 T CA 0.472 62.656 62.100 0.139 0.000 1.088 48 T CB -0.157 68.796 68.868 0.141 0.000 0.934 48 T HN 0.715 nan 8.240 nan 0.000 0.497 49 T N -0.388 114.143 114.554 -0.037 0.000 3.317 49 T HA 0.291 4.641 4.350 0.001 0.000 0.250 49 T C 0.129 174.755 174.700 -0.124 0.000 1.106 49 T CA -0.429 61.515 62.100 -0.261 0.000 0.986 49 T CB -0.634 68.085 68.868 -0.249 0.000 1.010 49 T HN 0.631 nan 8.240 nan 0.000 0.560 50 K N 0.466 120.860 120.400 -0.009 0.000 2.633 50 K HA 0.157 4.478 4.320 0.001 0.000 0.268 50 K C -1.425 175.192 176.600 0.027 0.000 1.005 50 K CA -0.632 55.654 56.287 -0.001 0.000 0.976 50 K CB 1.122 33.571 32.500 -0.086 0.000 1.372 50 K HN 0.020 nan 8.250 nan 0.000 0.420 51 K N 3.873 124.300 120.400 0.045 0.000 2.402 51 K HA 0.152 4.473 4.320 0.001 0.000 0.285 51 K C -1.030 175.619 176.600 0.082 0.000 1.054 51 K CA -0.130 56.211 56.287 0.090 0.000 1.001 51 K CB 0.644 33.180 32.500 0.059 0.000 0.946 51 K HN 0.360 nan 8.250 nan 0.000 0.473 52 V N 7.891 127.889 119.914 0.139 0.000 2.409 52 V HA 0.248 4.368 4.120 0.001 0.000 0.291 52 V C -2.005 174.107 176.094 0.030 0.000 1.020 52 V CA -1.859 60.394 62.300 -0.078 0.000 0.848 52 V CB 1.433 33.071 31.823 -0.309 0.000 0.990 52 V HN 0.823 nan 8.190 nan 0.000 0.430 53 P HA -0.005 nan 4.420 nan 0.000 0.263 53 P C 0.556 177.960 177.300 0.175 0.000 1.276 53 P CA 0.125 63.321 63.100 0.161 0.000 0.986 53 P CB 0.296 32.118 31.700 0.202 0.000 1.105 54 F N 4.476 124.417 119.950 -0.014 0.000 2.216 54 F HA -0.053 4.475 4.527 0.001 0.000 0.300 54 F C 2.203 178.008 175.800 0.007 0.000 1.085 54 F CA 1.975 59.950 58.000 -0.042 0.000 1.326 54 F CB -0.632 38.293 39.000 -0.126 0.000 1.027 54 F HN 0.314 nan 8.300 nan 0.000 0.497 55 G N 0.957 109.796 108.800 0.065 0.000 2.514 55 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 55 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 55 G C 1.817 176.670 174.900 -0.080 0.000 1.198 55 G CA 1.170 46.257 45.100 -0.020 0.000 0.780 55 G HN 0.396 nan 8.290 nan 0.000 0.565 56 L N 0.029 121.259 121.223 0.012 0.000 2.081 56 L HA -0.145 4.195 4.340 0.001 0.000 0.212 56 L C 2.934 179.778 176.870 -0.043 0.000 1.080 56 L CA 1.018 55.866 54.840 0.014 0.000 0.754 56 L CB -0.502 41.627 42.059 0.116 0.000 0.893 56 L HN 0.272 nan 8.230 nan 0.000 0.433 57 I N 0.083 120.625 120.570 -0.047 0.000 2.133 57 I HA -0.307 3.863 4.170 0.001 0.000 0.238 57 I C 2.772 178.712 176.117 -0.295 0.000 1.074 57 I CA 1.471 62.698 61.300 -0.122 0.000 1.342 57 I CB -0.421 37.500 38.000 -0.132 0.000 1.053 57 I HN 0.311 nan 8.210 nan 0.000 0.404 58 K N 1.357 121.455 120.400 -0.504 0.000 2.032 58 K HA -0.212 4.108 4.320 0.001 0.000 0.209 58 K C 2.163 178.621 176.600 -0.237 0.000 1.048 58 K CA 2.291 58.317 56.287 -0.436 0.000 0.927 58 K CB -0.742 31.430 32.500 -0.547 0.000 0.712 58 K HN 0.395 nan 8.250 nan 0.000 0.441 59 S N 0.626 116.203 115.700 -0.206 0.000 2.419 59 S HA -0.181 4.290 4.470 0.001 0.000 0.233 59 S C 2.043 176.615 174.600 -0.047 0.000 1.016 59 S CA 1.267 59.374 58.200 -0.155 0.000 0.974 59 S CB -0.169 62.895 63.200 -0.227 0.000 0.786 59 S HN 0.573 nan 8.310 nan 0.000 0.492 60 E N 0.387 120.505 120.200 -0.137 0.000 2.112 60 E HA -0.054 4.296 4.350 0.001 0.000 0.190 60 E C 2.028 178.376 176.600 -0.420 0.000 0.979 60 E CA 0.855 57.135 56.400 -0.202 0.000 0.814 60 E CB -0.161 29.419 29.700 -0.199 0.000 0.762 60 E HN 0.527 nan 8.360 nan 0.000 0.460 61 L N 1.010 122.028 121.223 -0.342 0.000 2.093 61 L HA -0.090 4.251 4.340 0.001 0.000 0.208 61 L C 2.084 178.881 176.870 -0.122 0.000 1.085 61 L CA 1.296 55.974 54.840 -0.269 0.000 0.755 61 L CB -0.223 41.747 42.059 -0.149 0.000 0.904 61 L HN 0.172 nan 8.230 nan 0.000 0.435 62 L N -2.140 118.997 121.223 -0.144 0.000 2.109 62 L HA -0.195 4.145 4.340 0.001 0.000 0.207 62 L C 2.366 178.909 176.870 -0.544 0.000 1.086 62 L CA 1.284 55.965 54.840 -0.265 0.000 0.760 62 L CB -0.818 41.127 42.059 -0.189 0.000 0.910 62 L HN 0.508 nan 8.230 nan 0.000 0.437 63 W N 1.119 122.095 121.300 -0.540 0.000 2.318 63 W HA -0.282 4.378 4.660 0.000 0.000 0.313 63 W C 2.309 178.645 176.519 -0.306 0.000 1.221 63 W CA 1.539 58.522 57.345 -0.604 0.000 1.266 63 W CB -0.462 28.838 29.460 -0.267 0.000 1.150 63 W HN 0.004 nan 8.180 nan 0.000 0.496 64 F N 0.323 120.098 119.950 -0.291 0.000 2.069 64 F HA -0.205 4.322 4.527 0.001 0.000 0.298 64 F C 2.427 178.122 175.800 -0.175 0.000 1.113 64 F CA 1.482 59.224 58.000 -0.430 0.000 1.214 64 F CB -1.640 37.078 39.000 -0.470 0.000 0.978 64 F HN -0.129 nan 8.300 nan 0.000 0.474 65 L N -0.887 120.467 121.223 0.218 0.000 2.127 65 L HA -0.263 4.077 4.340 0.001 0.000 0.211 65 L C 2.222 179.168 176.870 0.127 0.000 1.089 65 L CA 1.486 56.509 54.840 0.306 0.000 0.757 65 L CB -0.906 41.399 42.059 0.409 0.000 0.899 65 L HN 0.311 nan 8.230 nan 0.000 0.434 66 H N -0.673 118.350 119.070 -0.079 0.000 2.559 66 H HA 0.003 4.560 4.556 0.001 0.000 0.273 66 H C 1.725 176.904 175.328 -0.247 0.000 1.000 66 H CA 0.112 56.053 56.048 -0.180 0.000 1.195 66 H CB 0.109 29.717 29.762 -0.257 0.000 1.368 66 H HN 0.522 nan 8.280 nan 0.000 0.592 67 G N 1.335 110.045 108.800 -0.150 0.000 2.168 67 G HA2 -0.311 3.649 3.960 0.001 0.000 0.263 67 G HA3 -0.311 3.649 3.960 0.001 0.000 0.263 67 G C 0.116 174.835 174.900 -0.301 0.000 0.977 67 G CA 0.443 45.413 45.100 -0.217 0.000 0.659 67 G HN 0.456 nan 8.290 nan 0.000 0.533 68 D N -0.094 120.076 120.400 -0.383 0.000 2.354 68 D HA 0.415 5.055 4.640 0.001 0.000 0.238 68 D C 1.675 177.589 176.300 -0.643 0.000 1.250 68 D CA 1.380 55.129 54.000 -0.417 0.000 0.911 68 D CB 0.614 41.173 40.800 -0.402 0.000 1.163 68 D HN 0.512 nan 8.370 nan 0.000 0.456 69 T N -1.863 112.487 114.554 -0.341 0.000 3.252 69 T HA 0.090 4.440 4.350 0.001 0.000 0.295 69 T C 0.324 175.116 174.700 0.153 0.000 0.897 69 T CA -0.608 61.327 62.100 -0.276 0.000 0.905 69 T CB -0.095 68.649 68.868 -0.207 0.000 1.202 69 T HN 0.310 nan 8.240 nan 0.000 0.592 70 N N 1.558 120.436 118.700 0.297 0.000 2.421 70 N HA 0.286 5.026 4.740 0.001 0.000 0.285 70 N C 0.717 176.506 175.510 0.464 0.000 1.027 70 N CA -0.492 52.758 53.050 0.333 0.000 0.918 70 N CB 1.135 39.740 38.487 0.197 0.000 1.152 70 N HN -0.108 nan 8.380 nan 0.000 0.485 71 I N 3.440 124.180 120.570 0.283 0.000 2.454 71 I HA -0.206 3.965 4.170 0.001 0.000 0.254 71 I C 2.448 178.579 176.117 0.023 0.000 1.156 71 I CA 0.865 62.221 61.300 0.094 0.000 1.433 71 I CB -0.827 37.256 38.000 0.138 0.000 1.082 71 I HN 0.694 nan 8.210 nan 0.000 0.432 72 R N 0.508 121.053 120.500 0.074 0.000 2.133 72 R HA -0.271 4.069 4.340 0.001 0.000 0.247 72 R C 2.437 178.763 176.300 0.043 0.000 1.151 72 R CA 1.864 57.974 56.100 0.017 0.000 0.971 72 R CB -0.583 29.739 30.300 0.035 0.000 0.866 72 R HN 0.291 nan 8.270 nan 0.000 0.447 73 F N 0.836 120.800 119.950 0.023 0.000 2.146 73 F HA -0.094 4.433 4.527 0.001 0.000 0.298 73 F C 1.740 177.547 175.800 0.011 0.000 1.096 73 F CA 1.258 59.310 58.000 0.086 0.000 1.275 73 F CB -0.090 39.075 39.000 0.275 0.000 1.008 73 F HN -0.026 nan 8.300 nan 0.000 0.480 74 L N -0.050 121.081 121.223 -0.154 0.000 2.056 74 L HA -0.208 4.132 4.340 0.001 0.000 0.207 74 L C 2.399 179.076 176.870 -0.322 0.000 1.078 74 L CA 1.168 55.811 54.840 -0.329 0.000 0.749 74 L CB -0.791 40.972 42.059 -0.493 0.000 0.901 74 L HN 0.225 nan 8.230 nan 0.000 0.433 75 L N -0.785 120.252 121.223 -0.310 0.000 2.275 75 L HA -0.190 4.150 4.340 0.001 0.000 0.215 75 L C 2.520 179.214 176.870 -0.292 0.000 1.119 75 L CA 0.879 55.519 54.840 -0.333 0.000 0.790 75 L CB -0.448 41.450 42.059 -0.269 0.000 0.919 75 L HN 0.355 nan 8.230 nan 0.000 0.443 76 Q N -0.656 118.938 119.800 -0.343 0.000 2.224 76 Q HA -0.162 4.178 4.340 0.001 0.000 0.203 76 Q C 0.992 176.590 176.000 -0.670 0.000 0.970 76 Q CA 1.169 56.691 55.803 -0.468 0.000 0.865 76 Q CB 0.077 28.501 28.738 -0.524 0.000 0.922 76 Q HN 0.633 nan 8.270 nan 0.000 0.445 77 H N -0.998 117.859 119.070 -0.355 0.000 2.542 77 H HA 0.296 4.852 4.556 0.000 0.000 0.283 77 H C -0.601 174.617 175.328 -0.184 0.000 1.059 77 H CA -0.281 55.597 56.048 -0.284 0.000 1.162 77 H CB 0.520 30.056 29.762 -0.377 0.000 1.539 77 H HN 0.019 nan 8.280 nan 0.000 0.543 78 R N 0.904 121.329 120.500 -0.125 0.000 3.267 78 R HA -0.176 4.165 4.340 0.001 0.000 0.254 78 R C -0.849 175.447 176.300 -0.007 0.000 0.993 78 R CA 0.194 56.281 56.100 -0.022 0.000 0.670 78 R CB -1.857 28.472 30.300 0.048 0.000 1.125 78 R HN 0.258 nan 8.270 nan 0.000 0.434 79 N N 0.374 118.962 118.700 -0.187 0.000 2.479 79 N HA 0.186 4.926 4.740 0.001 0.000 0.261 79 N C -0.456 174.882 175.510 -0.286 0.000 0.979 79 N CA -0.631 52.337 53.050 -0.136 0.000 0.930 79 N CB 0.788 39.183 38.487 -0.153 0.000 1.172 79 N HN 0.247 nan 8.380 nan 0.000 0.499 80 H N 3.173 122.219 119.070 -0.040 0.000 2.505 80 H HA 0.353 4.909 4.556 0.000 0.000 0.289 80 H C 1.510 176.823 175.328 -0.024 0.000 1.052 80 H CA -0.132 55.900 56.048 -0.026 0.000 1.156 80 H CB 0.369 30.106 29.762 -0.040 0.000 1.507 80 H HN 0.541 nan 8.280 nan 0.000 0.548 81 I N -0.957 119.623 120.570 0.017 0.000 2.335 81 I HA -0.273 3.897 4.170 0.001 0.000 0.251 81 I C 0.978 177.002 176.117 -0.156 0.000 1.129 81 I CA 1.502 62.743 61.300 -0.097 0.000 1.402 81 I CB -0.073 37.833 38.000 -0.157 0.000 1.069 81 I HN 0.403 nan 8.210 nan 0.000 0.424 82 W N 0.649 121.975 121.300 0.043 0.000 3.220 82 W HA 0.106 4.766 4.660 0.000 0.000 0.328 82 W C 1.670 178.321 176.519 0.221 0.000 1.205 82 W CA -0.372 57.098 57.345 0.208 0.000 1.773 82 W CB -0.343 29.216 29.460 0.166 0.000 1.086 82 W HN 0.028 nan 8.180 nan 0.000 0.622 83 D N 0.970 121.529 120.400 0.266 0.000 2.126 83 D HA -0.252 4.388 4.640 0.001 0.000 0.190 83 D C 1.729 178.148 176.300 0.198 0.000 1.001 83 D CA 1.890 56.037 54.000 0.244 0.000 0.841 83 D CB -0.416 40.483 40.800 0.164 0.000 0.949 83 D HN 0.238 nan 8.370 nan 0.000 0.446 84 E N -0.492 119.735 120.200 0.044 0.000 2.114 84 E HA -0.224 4.126 4.350 0.001 0.000 0.199 84 E C 2.201 178.859 176.600 0.097 0.000 1.008 84 E CA 1.203 57.596 56.400 -0.012 0.000 0.810 84 E CB -0.329 29.261 29.700 -0.183 0.000 0.739 84 E HN 0.531 nan 8.360 nan 0.000 0.456 85 W N 0.415 121.895 121.300 0.300 0.000 2.402 85 W HA -0.082 4.579 4.660 0.000 0.000 0.286 85 W C 2.576 179.274 176.519 0.297 0.000 1.221 85 W CA 0.599 58.129 57.345 0.308 0.000 1.257 85 W CB -0.157 29.512 29.460 0.348 0.000 1.120 85 W HN 0.090 nan 8.180 nan 0.000 0.551 86 A N -0.078 123.054 122.820 0.520 0.000 1.855 86 A HA -0.148 4.172 4.320 0.001 0.000 0.213 86 A C 1.732 179.439 177.584 0.205 0.000 1.195 86 A CA 1.199 53.509 52.037 0.456 0.000 0.610 86 A CB -1.340 18.022 19.000 0.603 0.000 0.837 86 A HN 0.302 nan 8.150 nan 0.000 0.444 87 F N 1.280 121.057 119.950 -0.287 0.000 2.087 87 F HA -0.272 4.255 4.527 0.001 0.000 0.299 87 F C 2.206 177.787 175.800 -0.365 0.000 1.100 87 F CA 2.449 59.973 58.000 -0.793 0.000 1.226 87 F CB -0.306 38.275 39.000 -0.699 0.000 0.983 87 F HN 0.395 nan 8.300 nan 0.000 0.479 88 E N -0.067 120.202 120.200 0.115 0.000 2.114 88 E HA -0.334 4.016 4.350 0.001 0.000 0.199 88 E C 2.184 178.808 176.600 0.039 0.000 1.008 88 E CA 1.770 58.286 56.400 0.192 0.000 0.810 88 E CB -0.307 29.624 29.700 0.386 0.000 0.739 88 E HN 0.444 nan 8.360 nan 0.000 0.456 89 K N 0.353 120.814 120.400 0.103 0.000 2.155 89 K HA -0.143 4.177 4.320 0.001 0.000 0.203 89 K C 1.908 178.566 176.600 0.096 0.000 1.052 89 K CA 0.913 57.293 56.287 0.156 0.000 0.948 89 K CB -0.133 32.538 32.500 0.286 0.000 0.728 89 K HN 0.338 nan 8.250 nan 0.000 0.448 90 W N 0.801 121.869 121.300 -0.386 0.000 2.418 90 W HA -0.165 4.495 4.660 0.001 0.000 0.292 90 W C 1.268 177.345 176.519 -0.736 0.000 1.213 90 W CA 0.631 57.544 57.345 -0.720 0.000 1.283 90 W CB 0.101 29.109 29.460 -0.753 0.000 1.119 90 W HN -0.149 nan 8.180 nan 0.000 0.542 91 V N 2.160 121.485 119.914 -0.981 0.000 2.295 91 V HA -0.306 3.814 4.120 0.001 0.000 0.246 91 V C 2.122 177.902 176.094 -0.524 0.000 1.049 91 V CA 1.963 63.553 62.300 -1.184 0.000 1.024 91 V CB -0.845 30.475 31.823 -0.837 0.000 0.648 91 V HN 0.019 nan 8.190 nan 0.000 0.447 92 K N 0.611 120.868 120.400 -0.239 0.000 2.525 92 K HA 0.145 4.465 4.320 0.001 0.000 0.192 92 K C 0.928 177.504 176.600 -0.039 0.000 1.029 92 K CA 0.156 56.402 56.287 -0.069 0.000 1.029 92 K CB -0.233 32.273 32.500 0.010 0.000 0.814 92 K HN 0.429 nan 8.250 nan 0.000 0.503 93 S N 2.510 118.151 115.700 -0.099 0.000 2.545 93 S HA 0.018 4.489 4.470 0.001 0.000 0.275 93 S C 0.993 175.564 174.600 -0.049 0.000 1.299 93 S CA -0.645 57.564 58.200 0.014 0.000 1.048 93 S CB 0.701 63.992 63.200 0.152 0.000 0.938 93 S HN 0.305 nan 8.310 nan 0.000 0.496 94 D N 3.512 123.928 120.400 0.026 0.000 2.309 94 D HA -0.151 4.489 4.640 0.001 0.000 0.212 94 D C 0.822 177.068 176.300 -0.089 0.000 0.968 94 D CA 0.835 54.841 54.000 0.009 0.000 0.882 94 D CB -0.022 40.817 40.800 0.065 0.000 0.918 94 D HN 0.753 nan 8.370 nan 0.000 0.503 95 E N -0.471 119.688 120.200 -0.068 0.000 2.481 95 E HA -0.095 4.255 4.350 0.001 0.000 0.195 95 E C -0.107 176.165 176.600 -0.547 0.000 1.047 95 E CA -0.185 56.137 56.400 -0.129 0.000 0.867 95 E CB -0.047 29.865 29.700 0.354 0.000 0.858 95 E HN 0.291 nan 8.360 nan 0.000 0.513 96 Y N 1.838 121.623 120.300 -0.859 0.000 2.584 96 Y HA 0.045 4.596 4.550 0.001 0.000 0.351 96 Y C -0.829 174.704 175.900 -0.612 0.000 1.030 96 Y CA -0.283 57.194 58.100 -1.038 0.000 1.332 96 Y CB -0.204 37.573 38.460 -1.138 0.000 1.148 96 Y HN -0.062 nan 8.280 nan 0.000 0.528 97 H N 4.564 123.292 119.070 -0.571 0.000 2.645 97 H HA 0.616 5.173 4.556 0.001 0.000 0.257 97 H C 0.301 175.284 175.328 -0.575 0.000 1.269 97 H CA -0.336 55.435 56.048 -0.461 0.000 1.409 97 H CB 0.636 30.288 29.762 -0.184 0.000 1.434 97 H HN 0.860 nan 8.280 nan 0.000 0.505 98 G N 1.899 110.238 108.800 -0.769 0.000 2.554 98 G HA2 0.233 4.193 3.960 0.001 0.000 0.306 98 G HA3 0.233 4.193 3.960 0.001 0.000 0.306 98 G C -2.696 171.975 174.900 -0.382 0.000 1.320 98 G CA -1.198 43.578 45.100 -0.541 0.000 0.800 98 G HN 0.236 nan 8.290 nan 0.000 0.481 99 P HA 0.166 nan 4.420 nan 0.000 0.265 99 P C -0.770 176.611 177.300 0.135 0.000 1.187 99 P CA 0.153 63.265 63.100 0.020 0.000 0.766 99 P CB 0.781 32.508 31.700 0.044 0.000 0.820 100 D N 2.756 123.256 120.400 0.165 0.000 2.368 100 D HA 0.018 4.659 4.640 0.001 0.000 0.268 100 D C 0.362 176.894 176.300 0.386 0.000 1.298 100 D CA 0.232 54.374 54.000 0.236 0.000 0.938 100 D CB 0.030 40.940 40.800 0.182 0.000 1.101 100 D HN 0.084 nan 8.370 nan 0.000 0.509 101 M N 3.367 123.207 119.600 0.401 0.000 3.179 101 M HA 0.098 4.579 4.480 0.001 0.000 0.267 101 M C -0.197 176.404 176.300 0.502 0.000 1.212 101 M CA -0.190 55.440 55.300 0.549 0.000 1.105 101 M CB -0.322 32.512 32.600 0.390 0.000 1.211 101 M HN 0.211 nan 8.290 nan 0.000 0.541 102 T N 1.449 116.207 114.554 0.340 0.000 2.779 102 T HA 0.053 4.404 4.350 0.001 0.000 0.296 102 T C 0.596 175.376 174.700 0.133 0.000 0.938 102 T CA 0.006 62.227 62.100 0.203 0.000 1.119 102 T CB 0.522 69.461 68.868 0.118 0.000 0.891 102 T HN 0.444 nan 8.240 nan 0.000 0.526 103 D N 2.014 122.435 120.400 0.033 0.000 2.737 103 D HA -0.197 4.444 4.640 0.001 0.000 0.238 103 D C 0.680 176.919 176.300 -0.102 0.000 1.157 103 D CA 0.305 54.213 54.000 -0.154 0.000 0.694 103 D CB -1.065 39.617 40.800 -0.197 0.000 1.021 103 D HN 0.661 nan 8.370 nan 0.000 0.420 104 F N -1.234 118.732 119.950 0.026 0.000 2.269 104 F HA 0.098 4.625 4.527 0.000 0.000 0.301 104 F C 2.248 177.890 175.800 -0.263 0.000 1.082 104 F CA 0.841 58.811 58.000 -0.051 0.000 1.360 104 F CB -1.007 37.994 39.000 0.002 0.000 1.041 104 F HN 0.099 nan 8.300 nan 0.000 0.512 105 G N 1.409 109.827 108.800 -0.636 0.000 2.491 105 G HA2 -0.356 3.604 3.960 0.001 0.000 0.218 105 G HA3 -0.356 3.604 3.960 0.001 0.000 0.218 105 G C 1.663 176.466 174.900 -0.162 0.000 1.180 105 G CA 1.516 46.385 45.100 -0.384 0.000 0.774 105 G HN 0.647 nan 8.290 nan 0.000 0.562 106 H N 0.421 119.325 119.070 -0.276 0.000 2.384 106 H HA 0.137 4.694 4.556 0.001 0.000 0.300 106 H C 2.479 177.687 175.328 -0.201 0.000 1.057 106 H CA 1.360 57.294 56.048 -0.189 0.000 1.370 106 H CB -0.596 29.078 29.762 -0.146 0.000 1.417 106 H HN 0.267 nan 8.280 nan 0.000 0.527 107 R N 1.702 121.594 120.500 -1.013 0.000 2.091 107 R HA -0.143 4.198 4.340 0.001 0.000 0.238 107 R C 2.782 178.780 176.300 -0.504 0.000 1.136 107 R CA 2.126 57.601 56.100 -1.041 0.000 0.959 107 R CB -0.776 28.730 30.300 -1.323 0.000 0.856 107 R HN 0.548 nan 8.270 nan 0.000 0.437 108 S N -0.438 115.138 115.700 -0.208 0.000 2.383 108 S HA -0.172 4.299 4.470 0.001 0.000 0.227 108 S C 1.941 176.564 174.600 0.038 0.000 1.026 108 S CA 0.965 59.252 58.200 0.145 0.000 0.981 108 S CB -0.329 62.951 63.200 0.134 0.000 0.818 108 S HN 0.457 nan 8.310 nan 0.000 0.472 109 Q N 1.690 121.459 119.800 -0.052 0.000 2.050 109 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 109 Q C 2.388 178.360 176.000 -0.046 0.000 0.980 109 Q CA 1.835 57.618 55.803 -0.034 0.000 0.840 109 Q CB -0.222 28.487 28.738 -0.049 0.000 0.898 109 Q HN 0.877 nan 8.270 nan 0.000 0.424 110 K N 0.268 120.607 120.400 -0.101 0.000 2.020 110 K HA -0.027 4.293 4.320 0.001 0.000 0.206 110 K C 0.653 177.218 176.600 -0.057 0.000 1.038 110 K CA 0.815 57.051 56.287 -0.085 0.000 0.947 110 K CB -0.329 32.098 32.500 -0.121 0.000 0.744 110 K HN -0.104 nan 8.250 nan 0.000 0.442 111 D N 3.068 123.422 120.400 -0.077 0.000 2.358 111 D HA 0.061 4.701 4.640 0.001 0.000 0.258 111 D C -1.563 174.774 176.300 0.061 0.000 1.223 111 D CA -2.342 51.654 54.000 -0.007 0.000 0.886 111 D CB 1.357 42.153 40.800 -0.007 0.000 1.120 111 D HN 0.058 nan 8.370 nan 0.000 0.482 112 P HA -0.079 nan 4.420 nan 0.000 0.233 112 P C 0.558 177.897 177.300 0.065 0.000 1.167 112 P CA 0.604 63.731 63.100 0.046 0.000 0.770 112 P CB 0.609 32.321 31.700 0.020 0.000 0.837 113 E N -0.693 119.562 120.200 0.091 0.000 2.102 113 E HA -0.032 4.319 4.350 0.001 0.000 0.190 113 E C 1.798 178.484 176.600 0.143 0.000 0.971 113 E CA 0.527 56.983 56.400 0.093 0.000 0.821 113 E CB -0.976 28.776 29.700 0.086 0.000 0.777 113 E HN 0.259 nan 8.360 nan 0.000 0.460 114 F N 2.038 122.016 119.950 0.046 0.000 2.216 114 F HA -0.085 4.442 4.527 0.000 0.000 0.300 114 F C 2.113 178.005 175.800 0.154 0.000 1.085 114 F CA 1.159 59.210 58.000 0.086 0.000 1.326 114 F CB -0.007 39.017 39.000 0.042 0.000 1.027 114 F HN -0.027 nan 8.300 nan 0.000 0.497 115 A N -0.393 122.606 122.820 0.298 0.000 2.225 115 A HA 0.087 4.407 4.320 0.001 0.000 0.215 115 A C 2.108 179.786 177.584 0.157 0.000 1.164 115 A CA 1.406 53.608 52.037 0.274 0.000 0.710 115 A CB -1.083 18.001 19.000 0.139 0.000 0.780 115 A HN 0.456 nan 8.150 nan 0.000 0.473 116 A N -1.472 121.392 122.820 0.072 0.000 1.963 116 A HA 0.272 4.592 4.320 0.001 0.000 0.207 116 A C 2.049 179.643 177.584 0.017 0.000 1.243 116 A CA 0.944 52.993 52.037 0.019 0.000 0.728 116 A CB -0.656 18.341 19.000 -0.004 0.000 0.895 116 A HN 0.587 nan 8.150 nan 0.000 0.467 117 V N -0.859 119.029 119.914 -0.044 0.000 2.427 117 V HA -0.191 3.930 4.120 0.001 0.000 0.248 117 V C 2.146 178.166 176.094 -0.124 0.000 1.051 117 V CA 2.367 64.607 62.300 -0.100 0.000 1.048 117 V CB -0.619 31.106 31.823 -0.164 0.000 0.666 117 V HN 0.675 nan 8.190 nan 0.000 0.456 118 Y N 0.252 120.355 120.300 -0.328 0.000 2.314 118 Y HA -0.137 4.413 4.550 0.001 0.000 0.293 118 Y C 2.395 178.183 175.900 -0.188 0.000 1.129 118 Y CA 2.000 59.925 58.100 -0.292 0.000 1.201 118 Y CB -0.381 37.940 38.460 -0.231 0.000 0.999 118 Y HN 0.485 nan 8.280 nan 0.000 0.541 119 H N -0.458 118.433 119.070 -0.298 0.000 2.548 119 H HA 0.008 4.564 4.556 0.001 0.000 0.268 119 H C 1.452 176.644 175.328 -0.226 0.000 0.975 119 H CA 1.046 56.892 56.048 -0.337 0.000 1.195 119 H CB 0.458 30.123 29.762 -0.162 0.000 1.397 119 H HN 0.591 nan 8.280 nan 0.000 0.572 120 E N 0.475 120.644 120.200 -0.051 0.000 2.075 120 E HA -0.082 4.268 4.350 0.001 0.000 0.190 120 E C 1.886 178.493 176.600 0.011 0.000 0.969 120 E CA 0.151 56.544 56.400 -0.013 0.000 0.815 120 E CB 0.367 30.072 29.700 0.008 0.000 0.776 120 E HN 0.329 nan 8.360 nan 0.000 0.457 121 E N 0.753 120.974 120.200 0.034 0.000 2.118 121 E HA -0.206 4.145 4.350 0.001 0.000 0.195 121 E C 1.960 178.727 176.600 0.278 0.000 0.992 121 E CA 0.980 57.501 56.400 0.202 0.000 0.804 121 E CB -0.183 29.700 29.700 0.304 0.000 0.741 121 E HN 0.177 nan 8.360 nan 0.000 0.458 122 M N 0.848 120.416 119.600 -0.053 0.000 2.099 122 M HA 0.001 4.481 4.480 0.001 0.000 0.262 122 M C 2.100 178.412 176.300 0.019 0.000 1.067 122 M CA 1.776 56.967 55.300 -0.183 0.000 1.124 122 M CB -0.432 31.660 32.600 -0.846 0.000 1.353 122 M HN 0.022 nan 8.290 nan 0.000 0.410 123 A N 0.807 123.596 122.820 -0.052 0.000 1.940 123 A HA -0.235 4.085 4.320 0.001 0.000 0.219 123 A C 2.139 179.747 177.584 0.041 0.000 1.176 123 A CA 2.238 54.272 52.037 -0.006 0.000 0.631 123 A CB -0.953 18.035 19.000 -0.020 0.000 0.814 123 A HN 0.760 nan 8.150 nan 0.000 0.446 124 K N -2.116 118.328 120.400 0.073 0.000 2.243 124 K HA 0.043 4.364 4.320 0.001 0.000 0.201 124 K C 1.824 178.438 176.600 0.022 0.000 1.051 124 K CA 1.016 57.332 56.287 0.048 0.000 0.970 124 K CB -0.425 32.115 32.500 0.067 0.000 0.755 124 K HN 0.310 nan 8.250 nan 0.000 0.465 125 F N 3.355 123.299 119.950 -0.010 0.000 2.084 125 F HA -0.129 4.398 4.527 0.000 0.000 0.296 125 F C 1.242 177.003 175.800 -0.065 0.000 1.111 125 F CA 1.747 59.714 58.000 -0.055 0.000 1.224 125 F CB -0.263 38.855 39.000 0.196 0.000 0.991 125 F HN -0.027 nan 8.300 nan 0.000 0.471 126 D N 0.207 120.632 120.400 0.041 0.000 2.221 126 D HA -0.196 4.445 4.640 0.001 0.000 0.204 126 D C 1.758 177.936 176.300 -0.202 0.000 0.982 126 D CA 1.624 55.571 54.000 -0.089 0.000 0.857 126 D CB -0.566 40.282 40.800 0.080 0.000 0.934 126 D HN 0.444 nan 8.370 nan 0.000 0.475 127 D N -0.372 119.937 120.400 -0.151 0.000 2.103 127 D HA -0.073 4.567 4.640 0.001 0.000 0.199 127 D C 1.996 178.175 176.300 -0.202 0.000 0.978 127 D CA 0.755 54.685 54.000 -0.116 0.000 0.829 127 D CB 0.306 41.107 40.800 0.002 0.000 0.981 127 D HN -0.128 nan 8.370 nan 0.000 0.464 128 R N 0.263 120.537 120.500 -0.375 0.000 2.070 128 R HA -0.075 4.266 4.340 0.001 0.000 0.233 128 R C 2.457 178.543 176.300 -0.356 0.000 1.137 128 R CA 0.680 56.458 56.100 -0.536 0.000 0.945 128 R CB -1.189 28.297 30.300 -1.357 0.000 0.845 128 R HN 0.214 nan 8.270 nan 0.000 0.430 129 V N 1.850 121.539 119.914 -0.376 0.000 2.282 129 V HA -0.245 3.875 4.120 0.001 0.000 0.249 129 V C 2.524 178.491 176.094 -0.212 0.000 1.057 129 V CA 1.704 63.879 62.300 -0.209 0.000 1.032 129 V CB -0.503 31.113 31.823 -0.346 0.000 0.645 129 V HN 0.243 nan 8.190 nan 0.000 0.447 130 L N -1.180 119.837 121.223 -0.344 0.000 2.275 130 L HA -0.112 4.228 4.340 0.001 0.000 0.215 130 L C 2.325 178.845 176.870 -0.583 0.000 1.119 130 L CA 1.155 55.700 54.840 -0.492 0.000 0.790 130 L CB -0.359 41.293 42.059 -0.678 0.000 0.919 130 L HN 0.523 nan 8.230 nan 0.000 0.443 131 H N -3.252 115.761 119.070 -0.096 0.000 2.735 131 H HA 0.139 4.695 4.556 0.001 0.000 0.250 131 H C 0.229 175.524 175.328 -0.055 0.000 0.948 131 H CA -0.190 55.814 56.048 -0.073 0.000 1.137 131 H CB 0.454 30.166 29.762 -0.082 0.000 1.440 131 H HN 0.039 nan 8.280 nan 0.000 0.444 132 D N 2.714 123.135 120.400 0.035 0.000 2.402 132 D HA 0.007 4.647 4.640 0.001 0.000 0.235 132 D C 0.281 176.617 176.300 0.059 0.000 1.226 132 D CA -0.081 53.943 54.000 0.040 0.000 0.918 132 D CB 0.609 41.420 40.800 0.018 0.000 1.043 132 D HN 0.049 nan 8.370 nan 0.000 0.506 133 D N 2.833 123.258 120.400 0.042 0.000 2.170 133 D HA -0.229 4.411 4.640 0.001 0.000 0.193 133 D C 1.777 178.096 176.300 0.031 0.000 1.004 133 D CA 1.690 55.709 54.000 0.031 0.000 0.860 133 D CB -0.001 40.813 40.800 0.023 0.000 0.931 133 D HN 0.554 nan 8.370 nan 0.000 0.448 134 A N -0.157 122.689 122.820 0.043 0.000 1.898 134 A HA -0.130 4.191 4.320 0.001 0.000 0.216 134 A C 2.157 179.751 177.584 0.016 0.000 1.181 134 A CA 0.932 52.982 52.037 0.022 0.000 0.620 134 A CB -1.001 18.020 19.000 0.034 0.000 0.819 134 A HN 0.243 nan 8.150 nan 0.000 0.442 135 F N 0.886 120.799 119.950 -0.063 0.000 2.126 135 F HA -0.125 4.403 4.527 0.001 0.000 0.299 135 F C 2.576 178.330 175.800 -0.077 0.000 1.096 135 F CA 1.186 59.148 58.000 -0.064 0.000 1.255 135 F CB -0.283 38.638 39.000 -0.133 0.000 0.997 135 F HN 0.270 nan 8.300 nan 0.000 0.479 136 A N 0.321 123.200 122.820 0.098 0.000 1.865 136 A HA -0.170 4.151 4.320 0.001 0.000 0.217 136 A C 2.409 179.971 177.584 -0.038 0.000 1.191 136 A CA 2.096 54.145 52.037 0.020 0.000 0.623 136 A CB -1.649 17.358 19.000 0.013 0.000 0.826 136 A HN 0.469 nan 8.150 nan 0.000 0.444 137 A N -0.645 122.143 122.820 -0.053 0.000 1.940 137 A HA -0.201 4.119 4.320 0.001 0.000 0.219 137 A C 2.142 179.627 177.584 -0.165 0.000 1.176 137 A CA 2.193 54.183 52.037 -0.078 0.000 0.631 137 A CB -0.411 18.550 19.000 -0.065 0.000 0.814 137 A HN 0.593 nan 8.150 nan 0.000 0.446 138 K N -2.497 117.720 120.400 -0.305 0.000 2.076 138 K HA -0.050 4.270 4.320 0.001 0.000 0.204 138 K C 1.233 177.378 176.600 -0.758 0.000 1.051 138 K CA 1.408 57.337 56.287 -0.595 0.000 0.949 138 K CB -0.084 31.904 32.500 -0.853 0.000 0.726 138 K HN 0.561 nan 8.250 nan 0.000 0.443 139 Y N -1.997 118.142 120.300 -0.268 0.000 2.526 139 Y HA 0.287 4.838 4.550 0.001 0.000 0.265 139 Y C 1.952 177.900 175.900 0.079 0.000 1.092 139 Y CA 0.102 58.142 58.100 -0.099 0.000 1.277 139 Y CB 0.111 38.455 38.460 -0.193 0.000 1.228 139 Y HN 0.078 nan 8.280 nan 0.000 0.507 140 G N -0.421 108.456 108.800 0.128 0.000 2.679 140 G HA2 -0.161 3.799 3.960 0.001 0.000 0.212 140 G HA3 -0.161 3.799 3.960 0.001 0.000 0.212 140 G C -0.183 174.820 174.900 0.171 0.000 1.137 140 G CA 0.489 45.683 45.100 0.156 0.000 0.787 140 G HN 0.186 nan 8.290 nan 0.000 0.534 141 D N 0.239 120.705 120.400 0.110 0.000 2.428 141 D HA 0.302 4.942 4.640 0.001 0.000 0.221 141 D C 1.715 178.080 176.300 0.108 0.000 1.123 141 D CA -0.423 53.633 54.000 0.093 0.000 0.869 141 D CB 0.573 41.385 40.800 0.019 0.000 1.032 141 D HN 0.001 nan 8.370 nan 0.000 0.506 142 L N 3.105 124.420 121.223 0.154 0.000 2.012 142 L HA 0.004 4.344 4.340 0.001 0.000 0.210 142 L C 2.109 179.001 176.870 0.036 0.000 1.073 142 L CA 1.236 56.163 54.840 0.145 0.000 0.748 142 L CB -0.746 41.426 42.059 0.187 0.000 0.891 142 L HN 0.744 nan 8.230 nan 0.000 0.431 143 G N -0.234 108.551 108.800 -0.025 0.000 4.677 143 G HA2 -0.303 3.658 3.960 0.001 0.000 0.215 143 G HA3 -0.303 3.658 3.960 0.001 0.000 0.215 143 G C 0.329 175.147 174.900 -0.137 0.000 1.506 143 G CA 0.037 45.096 45.100 -0.070 0.000 1.016 143 G HN 0.156 nan 8.290 nan 0.000 0.653 144 L N 1.719 122.849 121.223 -0.155 0.000 2.783 144 L HA 0.647 4.988 4.340 0.001 0.000 0.235 144 L C 0.705 177.386 176.870 -0.315 0.000 1.260 144 L CA -0.437 54.262 54.840 -0.234 0.000 1.184 144 L CB 0.946 42.869 42.059 -0.227 0.000 1.472 144 L HN 0.398 nan 8.230 nan 0.000 0.426 145 V N -1.174 118.513 119.914 -0.378 0.000 3.093 145 V HA 0.239 4.359 4.120 0.001 0.000 0.320 145 V C 1.046 176.727 176.094 -0.688 0.000 1.093 145 V CA -0.196 61.781 62.300 -0.540 0.000 1.016 145 V CB 1.710 33.194 31.823 -0.564 0.000 1.096 145 V HN 0.398 nan 8.190 nan 0.000 0.452 146 Y N 2.747 122.586 120.300 -0.767 0.000 2.139 146 Y HA -0.157 4.393 4.550 0.001 0.000 0.282 146 Y C 2.438 177.626 175.900 -1.186 0.000 1.179 146 Y CA 2.404 59.797 58.100 -1.178 0.000 1.161 146 Y CB -1.123 36.097 38.460 -2.068 0.000 0.970 146 Y HN 0.795 nan 8.280 nan 0.000 0.511 147 G N -0.774 107.466 108.800 -0.933 0.000 2.469 147 G HA2 -0.317 3.643 3.960 0.001 0.000 0.219 147 G HA3 -0.317 3.643 3.960 0.001 0.000 0.219 147 G C 1.832 176.518 174.900 -0.357 0.000 1.150 147 G CA 1.566 46.294 45.100 -0.621 0.000 0.763 147 G HN 0.514 nan 8.290 nan 0.000 0.561 148 S N -0.553 114.933 115.700 -0.356 0.000 2.478 148 S HA 0.055 4.525 4.470 0.001 0.000 0.222 148 S C 2.122 176.629 174.600 -0.155 0.000 1.008 148 S CA 1.024 59.080 58.200 -0.241 0.000 0.928 148 S CB -0.034 63.018 63.200 -0.247 0.000 0.781 148 S HN 0.463 nan 8.310 nan 0.000 0.518 149 Q N -0.226 119.498 119.800 -0.127 0.000 2.137 149 Q HA 0.092 4.432 4.340 0.001 0.000 0.198 149 Q C 1.557 177.787 176.000 0.383 0.000 0.960 149 Q CA 1.263 57.128 55.803 0.104 0.000 0.847 149 Q CB -0.158 28.626 28.738 0.078 0.000 0.915 149 Q HN 0.614 nan 8.270 nan 0.000 0.448 150 W N 0.816 122.154 121.300 0.063 0.000 2.379 150 W HA -0.023 4.637 4.660 0.000 0.000 0.307 150 W C 1.654 178.192 176.519 0.032 0.000 1.200 150 W CA 0.843 58.242 57.345 0.089 0.000 1.297 150 W CB -0.069 29.445 29.460 0.091 0.000 1.140 150 W HN 0.056 nan 8.180 nan 0.000 0.507 151 R N -0.986 119.628 120.500 0.190 0.000 2.437 151 R HA 0.416 4.757 4.340 0.001 0.000 0.257 151 R C 0.375 176.657 176.300 -0.029 0.000 0.927 151 R CA 0.612 56.731 56.100 0.032 0.000 1.078 151 R CB 0.513 30.767 30.300 -0.077 0.000 1.161 151 R HN -0.013 nan 8.270 nan 0.000 0.529 152 A N 0.558 123.351 122.820 -0.045 0.000 3.165 152 A HA 0.089 4.409 4.320 0.001 0.000 0.212 152 A C -0.924 176.478 177.584 -0.303 0.000 0.935 152 A CA -0.625 51.319 52.037 -0.156 0.000 1.100 152 A CB -0.029 18.851 19.000 -0.201 0.000 1.260 152 A HN 0.340 nan 8.150 nan 0.000 0.532 153 W N 2.890 124.025 121.300 -0.275 0.000 2.322 153 W HA 0.182 4.843 4.660 0.000 0.000 0.328 153 W C -1.012 175.336 176.519 -0.285 0.000 1.395 153 W CA 0.962 58.156 57.345 -0.251 0.000 1.267 153 W CB 0.204 29.606 29.460 -0.097 0.000 1.259 153 W HN 0.459 nan 8.180 nan 0.000 0.560 154 H N 4.294 123.287 119.070 -0.128 0.000 2.690 154 H HA 0.101 4.657 4.556 0.001 0.000 0.314 154 H C 0.718 176.080 175.328 0.056 0.000 1.069 154 H CA 0.181 56.200 56.048 -0.049 0.000 1.436 154 H CB 0.742 30.420 29.762 -0.141 0.000 1.462 154 H HN 0.213 nan 8.280 nan 0.000 0.511 155 T N -0.311 114.389 114.554 0.244 0.000 2.874 155 T HA 0.149 4.500 4.350 0.001 0.000 0.281 155 T C 1.389 176.159 174.700 0.116 0.000 0.994 155 T CA -0.788 61.429 62.100 0.197 0.000 1.015 155 T CB 1.036 69.995 68.868 0.150 0.000 1.028 155 T HN 0.400 nan 8.240 nan 0.000 0.523 156 S N 0.203 115.961 115.700 0.096 0.000 2.453 156 S HA -0.015 4.456 4.470 0.001 0.000 0.231 156 S C 1.764 176.387 174.600 0.038 0.000 1.005 156 S CA 0.554 58.786 58.200 0.054 0.000 0.949 156 S CB -0.255 62.976 63.200 0.051 0.000 0.774 156 S HN 0.689 nan 8.310 nan 0.000 0.510 157 K N 0.280 120.708 120.400 0.047 0.000 2.439 157 K HA 0.086 4.406 4.320 0.001 0.000 0.197 157 K C 1.474 178.090 176.600 0.027 0.000 1.041 157 K CA 0.611 56.918 56.287 0.033 0.000 0.970 157 K CB 0.027 32.549 32.500 0.036 0.000 0.773 157 K HN 0.464 nan 8.250 nan 0.000 0.479 158 G N 1.905 110.725 108.800 0.034 0.000 2.253 158 G HA2 -0.232 3.729 3.960 0.001 0.000 0.209 158 G HA3 -0.232 3.729 3.960 0.001 0.000 0.209 158 G C -0.031 174.894 174.900 0.042 0.000 0.997 158 G CA 0.249 45.360 45.100 0.018 0.000 0.640 158 G HN 0.489 nan 8.290 nan 0.000 0.496 159 D N 0.047 120.492 120.400 0.074 0.000 2.511 159 D HA 0.732 5.372 4.640 0.001 0.000 0.283 159 D C 0.168 176.570 176.300 0.169 0.000 1.198 159 D CA 0.007 54.065 54.000 0.097 0.000 1.097 159 D CB 0.276 41.114 40.800 0.063 0.000 1.160 159 D HN 0.095 nan 8.370 nan 0.000 0.589 160 T N -0.830 113.798 114.554 0.123 0.000 2.909 160 T HA 0.524 4.874 4.350 0.001 0.000 0.299 160 T C -1.065 173.671 174.700 0.061 0.000 1.073 160 T CA -0.679 61.476 62.100 0.092 0.000 0.999 160 T CB 0.934 69.834 68.868 0.052 0.000 1.098 160 T HN 0.251 nan 8.240 nan 0.000 0.477 161 I N 2.511 123.124 120.570 0.072 0.000 2.433 161 I HA 0.352 4.522 4.170 0.001 0.000 0.292 161 I C -0.138 176.001 176.117 0.036 0.000 1.001 161 I CA -0.831 60.499 61.300 0.050 0.000 1.119 161 I CB 1.757 39.777 38.000 0.034 0.000 1.289 161 I HN 0.613 nan 8.210 nan 0.000 0.438 162 D N 5.468 125.875 120.400 0.011 0.000 2.639 162 D HA 0.195 4.835 4.640 0.001 0.000 0.233 162 D C 1.184 177.494 176.300 0.017 0.000 1.161 162 D CA -0.104 53.901 54.000 0.008 0.000 1.003 162 D CB 0.532 41.327 40.800 -0.008 0.000 1.034 162 D HN 0.425 nan 8.370 nan 0.000 0.514 163 Q N 0.627 120.437 119.800 0.016 0.000 2.029 163 Q HA -0.229 4.111 4.340 0.001 0.000 0.209 163 Q C 1.742 177.744 176.000 0.003 0.000 0.999 163 Q CA 1.305 57.091 55.803 -0.029 0.000 0.857 163 Q CB -0.025 28.678 28.738 -0.059 0.000 0.926 163 Q HN 0.410 nan 8.270 nan 0.000 0.415 164 L N 0.610 121.868 121.223 0.058 0.000 2.046 164 L HA -0.080 4.260 4.340 0.001 0.000 0.208 164 L C 2.104 179.090 176.870 0.194 0.000 1.077 164 L CA 2.362 57.276 54.840 0.122 0.000 0.747 164 L CB -1.077 41.109 42.059 0.212 0.000 0.896 164 L HN 0.221 nan 8.230 nan 0.000 0.432 165 G N -1.041 107.888 108.800 0.216 0.000 2.446 165 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 165 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 165 G C 1.270 176.237 174.900 0.113 0.000 1.168 165 G CA 0.909 46.163 45.100 0.256 0.000 0.771 165 G HN 0.439 nan 8.290 nan 0.000 0.551 166 D N 0.235 120.666 120.400 0.051 0.000 2.097 166 D HA -0.088 4.552 4.640 0.001 0.000 0.195 166 D C 2.832 179.123 176.300 -0.015 0.000 0.989 166 D CA 0.956 54.961 54.000 0.008 0.000 0.827 166 D CB -0.591 40.199 40.800 -0.016 0.000 0.966 166 D HN 0.217 nan 8.370 nan 0.000 0.456 167 V N 1.472 121.372 119.914 -0.023 0.000 2.343 167 V HA -0.212 3.908 4.120 0.001 0.000 0.247 167 V C 2.546 178.571 176.094 -0.115 0.000 1.051 167 V CA 1.061 63.330 62.300 -0.052 0.000 1.036 167 V CB -0.453 31.357 31.823 -0.021 0.000 0.654 167 V HN 0.201 nan 8.190 nan 0.000 0.451 168 I N -0.166 120.330 120.570 -0.123 0.000 2.335 168 I HA -0.197 3.973 4.170 0.001 0.000 0.251 168 I C 2.653 178.687 176.117 -0.138 0.000 1.129 168 I CA 1.281 62.466 61.300 -0.193 0.000 1.402 168 I CB -0.338 37.551 38.000 -0.185 0.000 1.069 168 I HN 0.372 nan 8.210 nan 0.000 0.424 169 E N 0.391 120.548 120.200 -0.072 0.000 2.051 169 E HA -0.165 4.186 4.350 0.001 0.000 0.189 169 E C 2.156 178.734 176.600 -0.036 0.000 0.979 169 E CA 0.794 57.165 56.400 -0.048 0.000 0.803 169 E CB -0.303 29.389 29.700 -0.014 0.000 0.761 169 E HN 0.470 nan 8.360 nan 0.000 0.451 170 Q N 0.406 120.192 119.800 -0.022 0.000 2.297 170 Q HA -0.080 4.261 4.340 0.001 0.000 0.208 170 Q C 2.271 178.263 176.000 -0.013 0.000 0.981 170 Q CA 0.684 56.500 55.803 0.021 0.000 0.876 170 Q CB -0.167 28.568 28.738 -0.005 0.000 0.921 170 Q HN 0.408 nan 8.270 nan 0.000 0.446 171 I N 0.226 120.741 120.570 -0.093 0.000 2.353 171 I HA -0.241 3.929 4.170 0.001 0.000 0.248 171 I C 1.867 177.892 176.117 -0.154 0.000 1.119 171 I CA 1.033 62.245 61.300 -0.146 0.000 1.417 171 I CB -0.065 37.796 38.000 -0.232 0.000 1.078 171 I HN 0.136 nan 8.210 nan 0.000 0.421 172 K N 0.179 120.500 120.400 -0.132 0.000 2.228 172 K HA -0.050 4.270 4.320 0.001 0.000 0.202 172 K C 1.956 178.470 176.600 -0.145 0.000 1.051 172 K CA 1.718 57.925 56.287 -0.134 0.000 0.960 172 K CB -0.118 32.316 32.500 -0.109 0.000 0.743 172 K HN 0.428 nan 8.250 nan 0.000 0.458 173 T N -2.329 112.153 114.554 -0.120 0.000 3.039 173 T HA 0.030 4.380 4.350 0.001 0.000 0.250 173 T C 0.846 175.257 174.700 -0.483 0.000 1.052 173 T CA 0.212 62.184 62.100 -0.213 0.000 1.125 173 T CB 0.076 68.913 68.868 -0.051 0.000 0.908 173 T HN 0.108 nan 8.240 nan 0.000 0.473 174 H N 1.583 120.590 119.070 -0.104 0.000 2.511 174 H HA 0.274 4.830 4.556 0.001 0.000 0.228 174 H C -2.077 173.159 175.328 -0.154 0.000 1.424 174 H CA -1.457 54.533 56.048 -0.097 0.000 1.321 174 H CB 1.340 31.072 29.762 -0.049 0.000 1.720 174 H HN 0.284 nan 8.280 nan 0.000 0.512 175 P HA -0.194 nan 4.420 nan 0.000 0.222 175 P C 0.509 177.563 177.300 -0.410 0.000 1.142 175 P CA 1.229 64.105 63.100 -0.373 0.000 0.788 175 P CB 0.098 31.460 31.700 -0.563 0.000 0.767 176 Y N -0.426 119.841 120.300 -0.056 0.000 2.493 176 Y HA 0.256 4.807 4.550 0.000 0.000 0.275 176 Y C 1.439 177.318 175.900 -0.036 0.000 1.183 176 Y CA -0.851 57.198 58.100 -0.085 0.000 1.258 176 Y CB -0.654 37.768 38.460 -0.064 0.000 1.108 176 Y HN -0.095 nan 8.280 nan 0.000 0.521 177 S N 0.641 116.399 115.700 0.096 0.000 2.531 177 S HA 0.055 4.525 4.470 0.001 0.000 0.279 177 S C 1.325 175.978 174.600 0.087 0.000 1.305 177 S CA -0.003 58.246 58.200 0.082 0.000 1.058 177 S CB 0.391 63.620 63.200 0.050 0.000 0.899 177 S HN 0.509 nan 8.310 nan 0.000 0.493 178 T N 1.606 116.214 114.554 0.089 0.000 3.272 178 T HA 0.145 4.495 4.350 0.001 0.000 0.250 178 T C 0.589 175.332 174.700 0.072 0.000 1.082 178 T CA -0.052 62.115 62.100 0.111 0.000 0.968 178 T CB -0.338 68.590 68.868 0.100 0.000 1.015 178 T HN 0.523 nan 8.240 nan 0.000 0.563 179 T N 1.883 116.466 114.554 0.048 0.000 3.296 179 T HA 0.360 4.711 4.350 0.001 0.000 0.285 179 T C 0.367 175.078 174.700 0.018 0.000 1.014 179 T CA -0.430 61.679 62.100 0.015 0.000 0.920 179 T CB -0.139 68.719 68.868 -0.016 0.000 1.143 179 T HN 0.369 nan 8.240 nan 0.000 0.522 180 L N 2.470 123.735 121.223 0.069 0.000 2.437 180 L HA 0.424 4.765 4.340 0.001 0.000 0.243 180 L C -0.192 176.751 176.870 0.120 0.000 1.346 180 L CA 0.064 54.975 54.840 0.118 0.000 1.233 180 L CB -0.605 41.575 42.059 0.202 0.000 1.436 180 L HN 0.249 nan 8.230 nan 0.000 0.416 181 I N -0.024 120.542 120.570 -0.006 0.000 2.648 181 I HA 0.559 4.730 4.170 0.001 0.000 0.304 181 I C -0.349 175.627 176.117 -0.235 0.000 1.009 181 I CA -1.002 60.225 61.300 -0.123 0.000 1.114 181 I CB 2.478 40.411 38.000 -0.112 0.000 1.293 181 I HN -0.157 nan 8.210 nan 0.000 0.449 182 V N 2.641 122.285 119.914 -0.450 0.000 2.686 182 V HA 0.402 4.522 4.120 0.001 0.000 0.306 182 V C -0.529 175.364 176.094 -0.335 0.000 1.065 182 V CA -0.475 61.521 62.300 -0.508 0.000 0.894 182 V CB 2.032 33.275 31.823 -0.967 0.000 1.004 182 V HN 0.792 nan 8.190 nan 0.000 0.424 183 S N 2.538 118.162 115.700 -0.127 0.000 2.502 183 S HA 0.746 5.216 4.470 0.001 0.000 0.304 183 S C 0.485 175.322 174.600 0.395 0.000 1.097 183 S CA 0.263 58.523 58.200 0.100 0.000 1.045 183 S CB 1.863 65.075 63.200 0.019 0.000 1.019 183 S HN 1.074 nan 8.310 nan 0.000 0.481 184 A N 4.478 127.630 122.820 0.554 0.000 2.390 184 A HA 0.288 4.608 4.320 0.001 0.000 0.232 184 A C 0.066 177.960 177.584 0.518 0.000 1.233 184 A CA -0.459 51.935 52.037 0.595 0.000 0.907 184 A CB 0.108 19.492 19.000 0.641 0.000 0.967 184 A HN 0.801 nan 8.150 nan 0.000 0.512 185 W N 1.830 123.351 121.300 0.368 0.000 2.291 185 W HA 0.431 5.091 4.660 0.000 0.000 0.312 185 W C -1.198 175.532 176.519 0.351 0.000 1.061 185 W CA -0.663 56.841 57.345 0.265 0.000 1.296 185 W CB 0.819 30.397 29.460 0.197 0.000 1.223 185 W HN 0.226 nan 8.180 nan 0.000 0.421 186 N N 7.346 125.985 118.700 -0.102 0.000 2.483 186 N HA 0.267 5.007 4.740 0.001 0.000 0.267 186 N C -2.036 173.312 175.510 -0.269 0.000 0.998 186 N CA -1.927 51.082 53.050 -0.069 0.000 0.918 186 N CB 2.291 40.484 38.487 -0.490 0.000 1.215 186 N HN 0.056 nan 8.380 nan 0.000 0.500 187 P HA -0.147 nan 4.420 nan 0.000 0.217 187 P C 0.579 177.830 177.300 -0.081 0.000 1.148 187 P CA 1.310 64.390 63.100 -0.033 0.000 0.828 187 P CB 0.270 32.036 31.700 0.111 0.000 0.783 188 E N -1.758 118.387 120.200 -0.091 0.000 2.489 188 E HA -0.048 4.302 4.350 0.001 0.000 0.193 188 E C 0.742 177.254 176.600 -0.147 0.000 1.057 188 E CA 0.435 56.779 56.400 -0.093 0.000 0.866 188 E CB -0.301 29.360 29.700 -0.065 0.000 0.916 188 E HN 0.157 nan 8.360 nan 0.000 0.500 189 D N 0.379 120.645 120.400 -0.224 0.000 2.856 189 D HA 0.014 4.654 4.640 0.001 0.000 0.283 189 D C 2.051 178.188 176.300 -0.272 0.000 1.051 189 D CA 0.437 54.286 54.000 -0.252 0.000 0.965 189 D CB -0.113 40.491 40.800 -0.326 0.000 1.201 189 D HN 0.018 nan 8.370 nan 0.000 0.474 190 V N 3.230 122.908 119.914 -0.393 0.000 2.265 190 V HA -0.250 3.871 4.120 0.001 0.000 0.259 190 V C -0.599 175.354 176.094 -0.235 0.000 1.084 190 V CA 2.551 64.579 62.300 -0.452 0.000 1.076 190 V CB -1.615 29.777 31.823 -0.718 0.000 0.680 190 V HN 0.258 nan 8.190 nan 0.000 0.452 191 P HA -0.111 nan 4.420 nan 0.000 0.226 191 P C 1.574 178.835 177.300 -0.065 0.000 1.153 191 P CA 2.065 65.124 63.100 -0.069 0.000 0.777 191 P CB -0.230 31.447 31.700 -0.038 0.000 0.794 192 T N -4.206 110.293 114.554 -0.091 0.000 3.044 192 T HA 0.119 4.470 4.350 0.001 0.000 0.255 192 T C 1.155 175.810 174.700 -0.075 0.000 1.073 192 T CA 0.015 62.072 62.100 -0.071 0.000 1.125 192 T CB -0.690 68.131 68.868 -0.077 0.000 0.908 192 T HN -0.074 nan 8.240 nan 0.000 0.480 193 M N 1.251 120.780 119.600 -0.119 0.000 2.250 193 M HA 0.405 4.885 4.480 0.001 0.000 0.325 193 M C 1.791 178.033 176.300 -0.097 0.000 1.084 193 M CA -0.018 55.200 55.300 -0.136 0.000 1.161 193 M CB 0.573 33.048 32.600 -0.209 0.000 1.481 193 M HN 0.280 nan 8.290 nan 0.000 0.449 194 A N 2.642 125.394 122.820 -0.114 0.000 1.854 194 A HA 0.081 4.402 4.320 0.001 0.000 0.214 194 A C 0.741 178.251 177.584 -0.123 0.000 1.192 194 A CA 1.084 53.082 52.037 -0.064 0.000 0.611 194 A CB 0.066 19.046 19.000 -0.034 0.000 0.832 194 A HN 0.619 nan 8.150 nan 0.000 0.442 195 L N 0.837 121.872 121.223 -0.314 0.000 2.417 195 L HA 0.499 4.840 4.340 0.001 0.000 0.259 195 L C -2.855 173.922 176.870 -0.155 0.000 1.023 195 L CA -2.249 52.463 54.840 -0.214 0.000 0.901 195 L CB 1.176 43.020 42.059 -0.359 0.000 1.227 195 L HN -0.065 nan 8.230 nan 0.000 0.454 196 P HA 0.145 nan 4.420 nan 0.000 0.266 196 P C -2.487 174.865 177.300 0.088 0.000 1.195 196 P CA -0.647 62.390 63.100 -0.104 0.000 0.768 196 P CB -0.160 31.492 31.700 -0.079 0.000 0.838 197 P HA -0.108 nan 4.420 nan 0.000 0.257 197 P C 0.425 177.992 177.300 0.445 0.000 1.162 197 P CA 0.503 63.760 63.100 0.261 0.000 0.762 197 P CB 0.017 31.904 31.700 0.312 0.000 0.753 198 C N 1.973 121.463 119.300 0.316 0.000 2.475 198 C HA -0.067 4.393 4.460 0.001 0.000 0.279 198 C C 1.160 176.271 174.990 0.201 0.000 1.322 198 C CA 0.626 59.752 59.018 0.180 0.000 1.734 198 C CB -1.563 26.164 27.740 -0.023 0.000 2.005 198 C HN 0.649 nan 8.230 nan 0.000 0.495 199 H N 0.578 119.959 119.070 0.519 0.000 2.820 199 H HA 0.137 4.693 4.556 0.001 0.000 0.248 199 H C 1.302 176.946 175.328 0.527 0.000 1.714 199 H CA -0.313 55.974 56.048 0.399 0.000 1.334 199 H CB 0.298 30.240 29.762 0.300 0.000 1.693 199 H HN 0.247 nan 8.280 nan 0.000 0.548 200 T N 1.757 116.630 114.554 0.530 0.000 2.544 200 T HA -0.186 4.165 4.350 0.001 0.000 0.264 200 T C 0.766 175.737 174.700 0.451 0.000 1.096 200 T CA 1.435 63.829 62.100 0.491 0.000 1.181 200 T CB 0.004 69.053 68.868 0.302 0.000 0.864 200 T HN 0.489 nan 8.240 nan 0.000 0.415 201 L N -0.537 120.899 121.223 0.355 0.000 2.556 201 L HA 0.644 4.984 4.340 0.001 0.000 0.257 201 L C -1.825 175.173 176.870 0.215 0.000 0.955 201 L CA -1.522 53.461 54.840 0.239 0.000 0.850 201 L CB 1.695 43.809 42.059 0.093 0.000 1.398 201 L HN 0.355 nan 8.230 nan 0.000 0.412 202 Y N 0.620 120.912 120.300 -0.013 0.000 2.570 202 Y HA 0.789 5.340 4.550 0.001 0.000 0.345 202 Y C -0.919 174.865 175.900 -0.195 0.000 1.014 202 Y CA -0.939 57.079 58.100 -0.137 0.000 1.063 202 Y CB 1.431 39.757 38.460 -0.224 0.000 1.272 202 Y HN 0.876 nan 8.280 nan 0.000 0.477 203 Q N 1.560 121.309 119.800 -0.086 0.000 2.372 203 Q HA 0.569 4.910 4.340 0.001 0.000 0.273 203 Q C -2.205 173.708 176.000 -0.145 0.000 1.078 203 Q CA -0.736 55.002 55.803 -0.109 0.000 0.806 203 Q CB 1.856 30.586 28.738 -0.013 0.000 1.332 203 Q HN 0.734 nan 8.270 nan 0.000 0.435 204 F N 1.914 121.938 119.950 0.123 0.000 2.470 204 F HA 0.571 5.098 4.527 0.000 0.000 0.329 204 F C -0.685 175.233 175.800 0.196 0.000 1.072 204 F CA -0.455 57.632 58.000 0.143 0.000 0.989 204 F CB 1.381 40.431 39.000 0.083 0.000 1.193 204 F HN 0.518 nan 8.300 nan 0.000 0.481 205 Y N 0.674 121.122 120.300 0.247 0.000 2.544 205 Y HA 0.701 5.251 4.550 0.000 0.000 0.342 205 Y C -1.946 174.034 175.900 0.134 0.000 1.062 205 Y CA -1.137 57.056 58.100 0.155 0.000 1.023 205 Y CB 1.768 40.296 38.460 0.114 0.000 1.308 205 Y HN 0.327 nan 8.280 nan 0.000 0.457 206 V N 5.858 125.541 119.914 -0.386 0.000 2.569 206 V HA 0.482 4.602 4.120 0.001 0.000 0.301 206 V C -1.054 174.898 176.094 -0.236 0.000 1.044 206 V CA -0.893 61.267 62.300 -0.233 0.000 0.874 206 V CB 1.664 33.353 31.823 -0.224 0.000 1.002 206 V HN 0.850 nan 8.190 nan 0.000 0.424 207 N N 2.626 121.302 118.700 -0.039 0.000 2.308 207 N HA 0.270 5.010 4.740 0.001 0.000 0.283 207 N C -0.888 174.688 175.510 0.111 0.000 1.105 207 N CA -0.455 52.656 53.050 0.102 0.000 0.840 207 N CB 2.182 40.731 38.487 0.103 0.000 1.633 207 N HN 0.812 nan 8.380 nan 0.000 0.476 208 D N 1.798 122.272 120.400 0.125 0.000 2.983 208 D HA -0.189 4.452 4.640 0.001 0.000 0.225 208 D C 0.738 177.075 176.300 0.061 0.000 1.174 208 D CA 1.547 55.599 54.000 0.085 0.000 0.831 208 D CB -1.278 39.566 40.800 0.074 0.000 1.104 208 D HN 1.055 nan 8.370 nan 0.000 0.421 209 G N -0.170 108.657 108.800 0.044 0.000 2.143 209 G HA2 -0.338 3.622 3.960 0.001 0.000 0.249 209 G HA3 -0.338 3.622 3.960 0.001 0.000 0.249 209 G C 0.123 175.030 174.900 0.012 0.000 0.981 209 G CA 0.708 45.812 45.100 0.007 0.000 0.665 209 G HN 0.439 nan 8.290 nan 0.000 0.528 210 K N -0.455 119.966 120.400 0.035 0.000 2.270 210 K HA 0.642 4.962 4.320 0.001 0.000 0.255 210 K C -0.684 175.956 176.600 0.068 0.000 0.936 210 K CA -1.030 55.289 56.287 0.053 0.000 0.809 210 K CB 2.313 34.858 32.500 0.076 0.000 1.131 210 K HN 0.099 nan 8.250 nan 0.000 0.427 211 L N 2.045 123.309 121.223 0.067 0.000 2.264 211 L HA 0.305 4.645 4.340 0.001 0.000 0.289 211 L C -0.833 176.140 176.870 0.171 0.000 1.044 211 L CA 0.395 55.301 54.840 0.110 0.000 0.807 211 L CB 1.278 43.382 42.059 0.075 0.000 1.192 211 L HN 0.514 nan 8.230 nan 0.000 0.425 212 S N 5.401 121.251 115.700 0.250 0.000 2.607 212 S HA 0.762 5.232 4.470 0.001 0.000 0.303 212 S C -1.033 173.729 174.600 0.270 0.000 1.086 212 S CA -0.671 57.675 58.200 0.243 0.000 0.995 212 S CB 1.865 65.207 63.200 0.237 0.000 1.084 212 S HN 0.691 nan 8.310 nan 0.000 0.507 213 L N 1.727 123.073 121.223 0.205 0.000 2.455 213 L HA 0.552 4.892 4.340 0.001 0.000 0.264 213 L C -1.299 175.636 176.870 0.108 0.000 0.968 213 L CA -0.385 54.515 54.840 0.101 0.000 0.827 213 L CB 2.045 44.119 42.059 0.026 0.000 1.317 213 L HN 0.715 nan 8.230 nan 0.000 0.407 214 Q N 4.233 124.038 119.800 0.007 0.000 2.337 214 Q HA 0.522 4.862 4.340 0.001 0.000 0.266 214 Q C -1.999 173.981 176.000 -0.035 0.000 1.023 214 Q CA -0.712 55.068 55.803 -0.039 0.000 0.829 214 Q CB 2.346 31.049 28.738 -0.057 0.000 1.306 214 Q HN 0.651 nan 8.270 nan 0.000 0.449 215 L N 5.102 126.254 121.223 -0.119 0.000 2.356 215 L HA 0.438 4.779 4.340 0.001 0.000 0.277 215 L C -1.993 174.790 176.870 -0.146 0.000 0.996 215 L CA -0.635 54.091 54.840 -0.191 0.000 0.822 215 L CB 1.360 43.123 42.059 -0.494 0.000 1.256 215 L HN 0.855 nan 8.230 nan 0.000 0.413 216 Y N 4.793 125.037 120.300 -0.094 0.000 2.385 216 Y HA 0.320 4.871 4.550 0.001 0.000 0.341 216 Y C -0.136 175.783 175.900 0.030 0.000 0.965 216 Y CA -0.151 57.922 58.100 -0.044 0.000 1.180 216 Y CB 0.961 39.408 38.460 -0.022 0.000 1.139 216 Y HN 0.657 nan 8.280 nan 0.000 0.502 217 Q N 6.775 126.389 119.800 -0.310 0.000 2.368 217 Q HA 0.255 4.595 4.340 0.001 0.000 0.263 217 Q C 0.848 176.829 176.000 -0.032 0.000 1.009 217 Q CA -0.711 55.101 55.803 0.016 0.000 0.818 217 Q CB 0.847 29.689 28.738 0.172 0.000 1.239 217 Q HN 0.966 nan 8.270 nan 0.000 0.464 218 R N 1.371 121.970 120.500 0.166 0.000 2.152 218 R HA 0.020 4.361 4.340 0.001 0.000 0.232 218 R C 0.388 176.835 176.300 0.245 0.000 1.117 218 R CA 0.821 57.057 56.100 0.227 0.000 0.981 218 R CB 0.136 30.567 30.300 0.218 0.000 0.870 218 R HN 0.291 nan 8.270 nan 0.000 0.451 219 S N -1.001 114.867 115.700 0.281 0.000 2.541 219 S HA 0.718 5.188 4.470 0.001 0.000 0.271 219 S C -1.873 172.963 174.600 0.394 0.000 1.133 219 S CA -0.295 58.110 58.200 0.342 0.000 0.876 219 S CB 2.106 65.498 63.200 0.321 0.000 1.105 219 S HN 0.460 nan 8.310 nan 0.000 0.470 220 A N 2.400 125.450 122.820 0.383 0.000 2.520 220 A HA 0.633 4.953 4.320 0.001 0.000 0.298 220 A C -1.691 175.752 177.584 -0.235 0.000 1.051 220 A CA -0.591 51.584 52.037 0.230 0.000 0.690 220 A CB 1.633 20.855 19.000 0.369 0.000 1.281 220 A HN 0.700 nan 8.150 nan 0.000 0.402 221 D N 2.915 123.269 120.400 -0.075 0.000 2.373 221 D HA 0.292 4.932 4.640 0.001 0.000 0.227 221 D C 0.811 177.142 176.300 0.051 0.000 1.091 221 D CA -0.468 53.457 54.000 -0.125 0.000 0.840 221 D CB 0.670 41.586 40.800 0.192 0.000 1.060 221 D HN 0.286 nan 8.370 nan 0.000 0.502 222 I N 3.939 124.501 120.570 -0.013 0.000 2.179 222 I HA -0.211 3.959 4.170 0.001 0.000 0.242 222 I C 1.995 178.308 176.117 0.327 0.000 1.088 222 I CA 0.853 62.224 61.300 0.117 0.000 1.357 222 I CB -1.118 36.864 38.000 -0.030 0.000 1.051 222 I HN 0.425 nan 8.210 nan 0.000 0.409 223 F N 1.459 121.524 119.950 0.192 0.000 2.037 223 F HA -0.126 4.402 4.527 0.001 0.000 0.291 223 F C 2.431 178.322 175.800 0.151 0.000 1.137 223 F CA 1.696 59.809 58.000 0.187 0.000 1.178 223 F CB -0.358 38.702 39.000 0.100 0.000 0.995 223 F HN -0.151 nan 8.300 nan 0.000 0.472 224 L N -0.772 120.618 121.223 0.278 0.000 2.068 224 L HA 0.017 4.358 4.340 0.001 0.000 0.204 224 L C 2.669 179.707 176.870 0.281 0.000 1.076 224 L CA 1.157 56.124 54.840 0.212 0.000 0.753 224 L CB -1.652 40.582 42.059 0.291 0.000 0.910 224 L HN 0.330 nan 8.230 nan 0.000 0.439 225 G N 0.156 109.135 108.800 0.297 0.000 2.505 225 G HA2 -0.173 3.787 3.960 0.001 0.000 0.214 225 G HA3 -0.173 3.787 3.960 0.001 0.000 0.214 225 G C 1.591 176.706 174.900 0.359 0.000 1.237 225 G CA 0.848 46.154 45.100 0.344 0.000 0.802 225 G HN 0.107 nan 8.290 nan 0.000 0.549 226 V N 2.473 122.574 119.914 0.312 0.000 2.313 226 V HA -0.194 3.926 4.120 0.001 0.000 0.253 226 V C 0.400 176.574 176.094 0.133 0.000 1.070 226 V CA 2.540 65.033 62.300 0.322 0.000 1.057 226 V CB -1.375 30.683 31.823 0.391 0.000 0.653 226 V HN 0.312 nan 8.190 nan 0.000 0.450 227 P HA -0.153 nan 4.420 nan 0.000 0.216 227 P C 1.596 178.764 177.300 -0.219 0.000 1.153 227 P CA 1.661 64.567 63.100 -0.323 0.000 0.858 227 P CB -0.138 31.278 31.700 -0.474 0.000 0.789 228 F N -0.507 119.450 119.950 0.011 0.000 2.163 228 F HA -0.092 4.436 4.527 0.001 0.000 0.297 228 F C 2.105 177.953 175.800 0.080 0.000 1.094 228 F CA 1.424 59.450 58.000 0.044 0.000 1.290 228 F CB -1.420 37.627 39.000 0.079 0.000 1.017 228 F HN -0.068 nan 8.300 nan 0.000 0.483 229 N N 0.572 119.493 118.700 0.369 0.000 2.104 229 N HA -0.190 4.550 4.740 0.001 0.000 0.190 229 N C 1.858 177.520 175.510 0.253 0.000 1.024 229 N CA 1.403 54.659 53.050 0.343 0.000 0.853 229 N CB -0.283 38.503 38.487 0.497 0.000 1.008 229 N HN 0.212 nan 8.380 nan 0.000 0.424 230 I N 0.973 121.682 120.570 0.231 0.000 2.226 230 I HA -0.215 3.955 4.170 0.001 0.000 0.245 230 I C 2.458 178.440 176.117 -0.225 0.000 1.100 230 I CA 0.776 62.152 61.300 0.127 0.000 1.374 230 I CB -0.303 37.696 38.000 -0.002 0.000 1.057 230 I HN 0.173 nan 8.210 nan 0.000 0.413 231 A N 0.071 122.787 122.820 -0.174 0.000 1.929 231 A HA -0.121 4.199 4.320 0.001 0.000 0.216 231 A C 2.477 180.021 177.584 -0.067 0.000 1.176 231 A CA 1.694 53.628 52.037 -0.172 0.000 0.628 231 A CB -0.549 18.465 19.000 0.022 0.000 0.816 231 A HN 0.359 nan 8.150 nan 0.000 0.444 232 S N -0.811 114.841 115.700 -0.081 0.000 2.343 232 S HA -0.183 4.287 4.470 0.001 0.000 0.219 232 S C 1.824 176.180 174.600 -0.405 0.000 1.033 232 S CA 1.758 59.836 58.200 -0.203 0.000 1.014 232 S CB -0.677 62.374 63.200 -0.249 0.000 0.915 232 S HN 0.665 nan 8.310 nan 0.000 0.435 233 Y N 1.567 121.624 120.300 -0.404 0.000 2.293 233 Y HA 0.009 4.560 4.550 0.000 0.000 0.291 233 Y C 2.596 178.033 175.900 -0.771 0.000 1.137 233 Y CA 0.624 58.332 58.100 -0.653 0.000 1.202 233 Y CB -0.556 37.403 38.460 -0.835 0.000 0.990 233 Y HN 0.285 nan 8.280 nan 0.000 0.537 234 A N -0.560 121.825 122.820 -0.727 0.000 2.014 234 A HA -0.100 4.221 4.320 0.001 0.000 0.218 234 A C 2.070 179.712 177.584 0.098 0.000 1.163 234 A CA 1.147 52.899 52.037 -0.475 0.000 0.652 234 A CB -0.764 17.862 19.000 -0.623 0.000 0.808 234 A HN 0.415 nan 8.150 nan 0.000 0.449 235 L N -0.768 120.590 121.223 0.225 0.000 2.109 235 L HA -0.022 4.318 4.340 0.001 0.000 0.207 235 L C 2.133 179.094 176.870 0.152 0.000 1.086 235 L CA 1.672 56.744 54.840 0.387 0.000 0.760 235 L CB -0.581 41.662 42.059 0.306 0.000 0.910 235 L HN 0.324 nan 8.230 nan 0.000 0.437 236 L N -0.765 120.448 121.223 -0.017 0.000 2.017 236 L HA -0.167 4.173 4.340 0.001 0.000 0.208 236 L C 2.319 179.222 176.870 0.055 0.000 1.073 236 L CA 2.476 57.294 54.840 -0.037 0.000 0.745 236 L CB -1.258 40.688 42.059 -0.188 0.000 0.894 236 L HN 0.331 nan 8.230 nan 0.000 0.432 237 T N -0.954 113.626 114.554 0.044 0.000 2.699 237 T HA -0.242 4.108 4.350 0.001 0.000 0.268 237 T C 1.802 176.540 174.700 0.064 0.000 1.036 237 T CA 1.783 63.940 62.100 0.096 0.000 1.147 237 T CB -0.520 68.357 68.868 0.015 0.000 0.862 237 T HN 0.474 nan 8.240 nan 0.000 0.446 238 H N 0.786 119.904 119.070 0.081 0.000 2.270 238 H HA 0.037 4.593 4.556 0.001 0.000 0.299 238 H C 2.462 177.792 175.328 0.004 0.000 1.077 238 H CA 1.304 57.390 56.048 0.065 0.000 1.294 238 H CB -0.603 29.206 29.762 0.078 0.000 1.371 238 H HN 0.282 nan 8.280 nan 0.000 0.491 239 L N -0.019 121.251 121.223 0.079 0.000 1.989 239 L HA -0.191 4.150 4.340 0.001 0.000 0.211 239 L C 2.823 179.620 176.870 -0.122 0.000 1.071 239 L CA 0.993 55.769 54.840 -0.106 0.000 0.749 239 L CB -0.587 41.364 42.059 -0.180 0.000 0.890 239 L HN 0.059 nan 8.230 nan 0.000 0.431 240 V N 0.153 120.011 119.914 -0.092 0.000 2.332 240 V HA -0.331 3.790 4.120 0.001 0.000 0.248 240 V C 2.740 178.750 176.094 -0.140 0.000 1.055 240 V CA 1.927 64.126 62.300 -0.168 0.000 1.038 240 V CB -0.952 30.764 31.823 -0.177 0.000 0.651 240 V HN 0.518 nan 8.190 nan 0.000 0.450 241 A N -0.794 121.997 122.820 -0.048 0.000 1.972 241 A HA -0.285 4.035 4.320 0.001 0.000 0.219 241 A C 2.072 179.653 177.584 -0.005 0.000 1.169 241 A CA 2.176 54.197 52.037 -0.026 0.000 0.635 241 A CB -0.792 18.217 19.000 0.015 0.000 0.810 241 A HN 0.769 nan 8.150 nan 0.000 0.446 242 H N -0.333 118.680 119.070 -0.096 0.000 2.326 242 H HA -0.096 4.461 4.556 0.000 0.000 0.301 242 H C 2.018 177.258 175.328 -0.146 0.000 1.081 242 H CA 1.988 57.956 56.048 -0.135 0.000 1.334 242 H CB -0.096 29.543 29.762 -0.205 0.000 1.385 242 H HN 0.606 nan 8.280 nan 0.000 0.504 243 E N -0.523 119.602 120.200 -0.124 0.000 2.077 243 E HA -0.145 4.205 4.350 0.001 0.000 0.193 243 E C 1.553 178.106 176.600 -0.078 0.000 0.989 243 E CA 1.423 57.756 56.400 -0.113 0.000 0.800 243 E CB -0.177 29.401 29.700 -0.202 0.000 0.746 243 E HN 0.564 nan 8.360 nan 0.000 0.452 244 C N 0.628 119.858 119.300 -0.117 0.000 2.539 244 C HA 0.270 4.730 4.460 0.001 0.000 0.271 244 C C 1.346 176.286 174.990 -0.083 0.000 1.412 244 C CA 0.324 59.274 59.018 -0.114 0.000 1.729 244 C CB -1.255 26.394 27.740 -0.152 0.000 1.739 244 C HN 0.685 nan 8.230 nan 0.000 0.570 245 G N 1.183 109.947 108.800 -0.060 0.000 2.350 245 G HA2 -0.245 3.716 3.960 0.001 0.000 0.298 245 G HA3 -0.245 3.716 3.960 0.001 0.000 0.298 245 G C -0.374 174.505 174.900 -0.036 0.000 1.037 245 G CA 0.126 45.205 45.100 -0.035 0.000 1.074 245 G HN 0.558 nan 8.290 nan 0.000 0.511 246 L N -0.832 120.372 121.223 -0.031 0.000 2.301 246 L HA 0.638 4.978 4.340 0.001 0.000 0.264 246 L C 0.340 177.217 176.870 0.011 0.000 1.016 246 L CA -1.318 53.510 54.840 -0.021 0.000 0.821 246 L CB 1.354 43.389 42.059 -0.040 0.000 1.346 246 L HN 0.021 nan 8.230 nan 0.000 0.429 247 E N 0.573 120.785 120.200 0.019 0.000 2.349 247 E HA 0.215 4.566 4.350 0.001 0.000 0.265 247 E C -0.695 175.925 176.600 0.034 0.000 1.064 247 E CA -0.376 56.047 56.400 0.039 0.000 0.886 247 E CB 2.079 31.805 29.700 0.042 0.000 1.036 247 E HN 0.164 nan 8.360 nan 0.000 0.413 248 V N 1.776 121.708 119.914 0.031 0.000 2.775 248 V HA 0.376 4.497 4.120 0.001 0.000 0.299 248 V C 0.827 176.935 176.094 0.022 0.000 1.062 248 V CA 0.937 63.222 62.300 -0.023 0.000 1.063 248 V CB 1.339 33.078 31.823 -0.140 0.000 0.994 248 V HN 0.811 nan 8.190 nan 0.000 0.483 249 G N 3.886 112.709 108.800 0.037 0.000 3.069 249 G HA2 0.379 4.339 3.960 0.001 0.000 0.205 249 G HA3 0.379 4.339 3.960 0.001 0.000 0.205 249 G C -0.452 174.508 174.900 0.101 0.000 1.771 249 G CA -0.103 45.046 45.100 0.083 0.000 0.739 249 G HN 0.603 nan 8.290 nan 0.000 0.784 250 E N -0.972 119.306 120.200 0.130 0.000 2.288 250 E HA 0.526 4.876 4.350 0.001 0.000 0.268 250 E C -1.955 174.777 176.600 0.220 0.000 0.885 250 E CA -0.844 55.646 56.400 0.150 0.000 0.767 250 E CB 2.379 32.134 29.700 0.090 0.000 1.220 250 E HN 0.142 nan 8.360 nan 0.000 0.427 251 F N 5.195 125.208 119.950 0.106 0.000 2.347 251 F HA 0.468 4.996 4.527 0.000 0.000 0.366 251 F C -1.458 174.424 175.800 0.136 0.000 1.107 251 F CA -1.045 57.019 58.000 0.105 0.000 1.058 251 F CB 0.257 39.327 39.000 0.116 0.000 1.236 251 F HN 0.279 nan 8.300 nan 0.000 0.456 252 I N 6.234 126.617 120.570 -0.312 0.000 2.312 252 I HA 0.207 4.378 4.170 0.001 0.000 0.291 252 I C -0.344 175.379 176.117 -0.657 0.000 1.031 252 I CA -0.114 60.940 61.300 -0.411 0.000 1.293 252 I CB 0.805 38.677 38.000 -0.213 0.000 1.403 252 I HN 0.576 nan 8.210 nan 0.000 0.484 253 H N 4.840 123.439 119.070 -0.785 0.000 2.581 253 H HA 0.463 5.019 4.556 0.000 0.000 0.308 253 H C -0.709 174.281 175.328 -0.563 0.000 1.040 253 H CA -0.489 55.117 56.048 -0.737 0.000 1.231 253 H CB 0.714 30.099 29.762 -0.628 0.000 1.396 253 H HN 0.590 nan 8.280 nan 0.000 0.467 254 T N 5.091 119.464 114.554 -0.302 0.000 2.902 254 T HA 0.320 4.670 4.350 0.001 0.000 0.283 254 T C -0.883 173.515 174.700 -0.503 0.000 1.009 254 T CA -0.323 61.600 62.100 -0.295 0.000 1.051 254 T CB 0.699 69.463 68.868 -0.172 0.000 0.999 254 T HN 0.280 nan 8.240 nan 0.000 0.474 255 F N -0.089 119.716 119.950 -0.242 0.000 2.563 255 F HA 0.636 5.163 4.527 0.000 0.000 0.316 255 F C 0.975 176.564 175.800 -0.352 0.000 1.076 255 F CA -0.789 57.049 58.000 -0.268 0.000 0.921 255 F CB 1.911 40.840 39.000 -0.119 0.000 1.209 255 F HN 0.695 nan 8.300 nan 0.000 0.462 256 G N -0.015 108.774 108.800 -0.019 0.000 2.543 256 G HA2 0.040 4.000 3.960 0.001 0.000 0.221 256 G HA3 0.040 4.000 3.960 0.001 0.000 0.221 256 G C -0.751 174.334 174.900 0.308 0.000 1.902 256 G CA 0.069 45.226 45.100 0.094 0.000 0.838 256 G HN 0.530 nan 8.290 nan 0.000 0.650 257 D N 1.220 121.832 120.400 0.354 0.000 2.479 257 D HA 0.525 5.165 4.640 0.001 0.000 0.218 257 D C 0.153 176.603 176.300 0.250 0.000 1.131 257 D CA -0.383 53.798 54.000 0.301 0.000 0.916 257 D CB 0.438 41.360 40.800 0.202 0.000 1.022 257 D HN 0.339 nan 8.370 nan 0.000 0.515 258 A N 4.844 127.698 122.820 0.057 0.000 2.310 258 A HA 0.458 4.778 4.320 0.001 0.000 0.300 258 A C -0.197 177.341 177.584 -0.078 0.000 1.269 258 A CA -0.524 51.406 52.037 -0.178 0.000 0.909 258 A CB 0.074 18.667 19.000 -0.677 0.000 1.144 258 A HN 0.739 nan 8.150 nan 0.000 0.540 259 H N 0.944 119.903 119.070 -0.185 0.000 2.834 259 H HA 0.735 5.292 4.556 0.001 0.000 0.369 259 H C -1.786 173.396 175.328 -0.243 0.000 1.174 259 H CA -1.583 54.327 56.048 -0.230 0.000 1.165 259 H CB 1.582 31.170 29.762 -0.291 0.000 1.820 259 H HN 0.512 nan 8.280 nan 0.000 0.558 260 L N 2.457 123.549 121.223 -0.219 0.000 2.406 260 L HA 0.281 4.621 4.340 0.001 0.000 0.270 260 L C -1.232 175.442 176.870 -0.327 0.000 0.982 260 L CA -0.931 53.784 54.840 -0.207 0.000 0.843 260 L CB 0.796 42.806 42.059 -0.081 0.000 1.225 260 L HN 0.499 nan 8.230 nan 0.000 0.412 261 Y N 3.426 123.610 120.300 -0.194 0.000 2.620 261 Y HA -0.044 4.506 4.550 0.000 0.000 0.330 261 Y C 1.506 177.126 175.900 -0.467 0.000 1.186 261 Y CA 0.544 58.421 58.100 -0.372 0.000 1.467 261 Y CB 0.983 39.140 38.460 -0.506 0.000 1.262 261 Y HN 0.522 nan 8.280 nan 0.000 0.550 262 V N 0.562 120.275 119.914 -0.335 0.000 2.568 262 V HA -0.330 3.790 4.120 0.001 0.000 0.253 262 V C 1.144 177.113 176.094 -0.207 0.000 1.072 262 V CA 2.166 64.257 62.300 -0.348 0.000 1.084 262 V CB -0.930 30.709 31.823 -0.307 0.000 0.676 262 V HN 0.899 nan 8.190 nan 0.000 0.469 263 N N -0.908 117.657 118.700 -0.224 0.000 2.485 263 N HA -0.026 4.714 4.740 0.001 0.000 0.199 263 N C 1.172 176.682 175.510 -0.001 0.000 1.236 263 N CA 0.940 53.910 53.050 -0.133 0.000 0.852 263 N CB -0.697 37.707 38.487 -0.139 0.000 1.018 263 N HN 0.775 nan 8.380 nan 0.000 0.457 264 H N -0.976 117.995 119.070 -0.165 0.000 3.058 264 H HA 0.244 4.800 4.556 0.001 0.000 0.266 264 H C 1.368 176.514 175.328 -0.302 0.000 1.135 264 H CA -0.483 55.369 56.048 -0.327 0.000 1.174 264 H CB 0.615 30.170 29.762 -0.345 0.000 1.581 264 H HN 0.091 nan 8.280 nan 0.000 0.553 265 L N 0.886 122.076 121.223 -0.055 0.000 1.990 265 L HA -0.245 4.095 4.340 0.001 0.000 0.213 265 L C 1.810 178.657 176.870 -0.039 0.000 1.072 265 L CA 1.468 56.290 54.840 -0.029 0.000 0.755 265 L CB -0.242 41.820 42.059 0.005 0.000 0.889 265 L HN 0.373 nan 8.230 nan 0.000 0.432 266 D N -0.498 119.874 120.400 -0.047 0.000 2.117 266 D HA -0.188 4.452 4.640 0.001 0.000 0.197 266 D C 2.298 178.564 176.300 -0.058 0.000 0.987 266 D CA 1.202 55.182 54.000 -0.035 0.000 0.829 266 D CB -0.153 40.634 40.800 -0.023 0.000 0.961 266 D HN 0.361 nan 8.370 nan 0.000 0.460 267 Q N 0.198 119.903 119.800 -0.159 0.000 2.170 267 Q HA -0.074 4.267 4.340 0.001 0.000 0.203 267 Q C 2.086 178.052 176.000 -0.057 0.000 0.976 267 Q CA 0.494 56.176 55.803 -0.201 0.000 0.858 267 Q CB -0.108 28.284 28.738 -0.577 0.000 0.907 267 Q HN 0.238 nan 8.270 nan 0.000 0.433 268 I N 0.417 120.918 120.570 -0.116 0.000 2.353 268 I HA -0.195 3.975 4.170 0.001 0.000 0.248 268 I C 1.371 177.553 176.117 0.109 0.000 1.119 268 I CA 1.399 62.794 61.300 0.158 0.000 1.417 268 I CB 0.050 38.136 38.000 0.143 0.000 1.078 268 I HN 0.007 nan 8.210 nan 0.000 0.421 269 K N 0.003 120.430 120.400 0.045 0.000 2.057 269 K HA -0.178 4.143 4.320 0.001 0.000 0.206 269 K C 2.114 178.739 176.600 0.042 0.000 1.050 269 K CA 1.240 57.547 56.287 0.035 0.000 0.935 269 K CB -0.291 32.223 32.500 0.022 0.000 0.715 269 K HN 0.255 nan 8.250 nan 0.000 0.439 270 E N 1.468 121.699 120.200 0.051 0.000 2.153 270 E HA -0.246 4.104 4.350 0.001 0.000 0.194 270 E C 1.975 178.609 176.600 0.056 0.000 0.988 270 E CA 1.305 57.738 56.400 0.055 0.000 0.811 270 E CB 0.136 29.873 29.700 0.062 0.000 0.746 270 E HN 0.328 nan 8.360 nan 0.000 0.466 271 Q N -0.058 119.796 119.800 0.091 0.000 2.167 271 Q HA -0.065 4.275 4.340 0.001 0.000 0.202 271 Q C 2.324 178.322 176.000 -0.003 0.000 0.970 271 Q CA 0.617 56.454 55.803 0.056 0.000 0.855 271 Q CB 0.070 28.899 28.738 0.151 0.000 0.911 271 Q HN 0.308 nan 8.270 nan 0.000 0.438 272 L N 0.414 121.650 121.223 0.020 0.000 2.376 272 L HA -0.068 4.272 4.340 0.001 0.000 0.219 272 L C 2.259 179.122 176.870 -0.012 0.000 1.133 272 L CA 0.889 55.728 54.840 -0.002 0.000 0.816 272 L CB -0.180 41.880 42.059 0.001 0.000 0.933 272 L HN 0.240 nan 8.230 nan 0.000 0.449 273 S N -1.110 114.586 115.700 -0.006 0.000 2.527 273 S HA 0.043 4.514 4.470 0.001 0.000 0.222 273 S C 0.993 175.588 174.600 -0.009 0.000 0.985 273 S CA -0.257 57.946 58.200 0.005 0.000 0.921 273 S CB -0.094 63.120 63.200 0.024 0.000 0.772 273 S HN 0.314 nan 8.310 nan 0.000 0.529 274 R N 1.752 122.202 120.500 -0.083 0.000 2.441 274 R HA 0.409 4.750 4.340 0.001 0.000 0.284 274 R C -0.665 175.532 176.300 -0.171 0.000 1.070 274 R CA -0.006 55.956 56.100 -0.230 0.000 1.047 274 R CB 0.571 30.489 30.300 -0.636 0.000 1.016 274 R HN 0.131 nan 8.270 nan 0.000 0.477 275 T N 4.788 119.300 114.554 -0.069 0.000 2.749 275 T HA 0.249 4.599 4.350 0.001 0.000 0.287 275 T C -2.105 172.619 174.700 0.040 0.000 0.970 275 T CA -1.619 60.494 62.100 0.021 0.000 0.980 275 T CB 1.207 70.134 68.868 0.098 0.000 0.924 275 T HN 0.409 nan 8.240 nan 0.000 0.456 276 P HA 0.103 nan 4.420 nan 0.000 0.267 276 P C -0.128 177.244 177.300 0.119 0.000 1.201 276 P CA -0.222 62.914 63.100 0.060 0.000 0.775 276 P CB 1.028 32.766 31.700 0.063 0.000 0.854 277 R N 1.705 122.288 120.500 0.139 0.000 2.893 277 R HA 0.574 4.914 4.340 0.001 0.000 0.245 277 R C -2.246 174.111 176.300 0.096 0.000 1.192 277 R CA -2.020 54.151 56.100 0.119 0.000 1.077 277 R CB -0.610 29.761 30.300 0.119 0.000 1.253 277 R HN 0.316 nan 8.270 nan 0.000 0.505 278 P HA 0.035 nan 4.420 nan 0.000 0.269 278 P C -0.945 176.411 177.300 0.094 0.000 1.209 278 P CA 0.199 63.345 63.100 0.077 0.000 0.776 278 P CB 0.571 32.306 31.700 0.059 0.000 0.876 279 A N 4.503 127.384 122.820 0.102 0.000 2.304 279 A HA 0.532 4.852 4.320 0.001 0.000 0.271 279 A C -1.925 175.728 177.584 0.115 0.000 1.091 279 A CA -1.124 50.986 52.037 0.122 0.000 0.812 279 A CB -0.773 18.295 19.000 0.113 0.000 1.056 279 A HN 0.434 nan 8.150 nan 0.000 0.489 280 P HA 0.385 nan 4.420 nan 0.000 0.279 280 P C -0.525 176.797 177.300 0.037 0.000 1.282 280 P CA -0.029 63.118 63.100 0.078 0.000 0.788 280 P CB 0.655 32.388 31.700 0.056 0.000 1.139 281 T N -0.027 114.499 114.554 -0.048 0.000 2.907 281 T HA 0.469 4.819 4.350 0.001 0.000 0.292 281 T C -0.429 174.121 174.700 -0.250 0.000 1.043 281 T CA -0.443 61.611 62.100 -0.076 0.000 1.003 281 T CB 1.223 70.065 68.868 -0.042 0.000 1.084 281 T HN 0.195 nan 8.240 nan 0.000 0.483 282 L N 2.210 123.235 121.223 -0.330 0.000 2.325 282 L HA 0.658 4.998 4.340 0.001 0.000 0.279 282 L C -0.470 176.205 176.870 -0.325 0.000 1.054 282 L CA -0.296 54.224 54.840 -0.533 0.000 0.804 282 L CB 1.614 43.140 42.059 -0.889 0.000 1.200 282 L HN 0.616 nan 8.230 nan 0.000 0.436 283 Q N 3.451 123.085 119.800 -0.276 0.000 2.303 283 Q HA 0.581 4.922 4.340 0.001 0.000 0.267 283 Q C -1.851 174.058 176.000 -0.151 0.000 1.011 283 Q CA -0.105 55.598 55.803 -0.165 0.000 0.740 283 Q CB 1.316 29.980 28.738 -0.123 0.000 1.250 283 Q HN 0.621 nan 8.270 nan 0.000 0.458 284 L N 2.579 123.724 121.223 -0.129 0.000 2.325 284 L HA 0.509 4.849 4.340 0.001 0.000 0.278 284 L C 0.305 177.112 176.870 -0.105 0.000 1.023 284 L CA -1.144 53.614 54.840 -0.138 0.000 0.811 284 L CB 1.460 43.369 42.059 -0.249 0.000 1.249 284 L HN 0.653 nan 8.230 nan 0.000 0.431 285 N N 4.413 123.027 118.700 -0.143 0.000 2.365 285 N HA -0.020 4.721 4.740 0.001 0.000 0.265 285 N C -1.670 173.876 175.510 0.059 0.000 1.288 285 N CA -0.830 52.153 53.050 -0.111 0.000 0.869 285 N CB 1.271 39.584 38.487 -0.290 0.000 1.071 285 N HN 0.401 nan 8.380 nan 0.000 0.480 286 P HA -0.078 nan 4.420 nan 0.000 0.218 286 P C 0.350 177.802 177.300 0.253 0.000 1.152 286 P CA 0.998 64.220 63.100 0.204 0.000 0.826 286 P CB 0.514 32.288 31.700 0.123 0.000 0.790 287 D N 0.751 121.256 120.400 0.174 0.000 2.077 287 D HA -0.093 4.547 4.640 0.001 0.000 0.197 287 D C 1.021 177.495 176.300 0.291 0.000 0.983 287 D CA 0.895 55.004 54.000 0.182 0.000 0.841 287 D CB -0.889 39.963 40.800 0.085 0.000 0.992 287 D HN 0.161 nan 8.370 nan 0.000 0.450 288 K N 0.738 121.255 120.400 0.194 0.000 2.491 288 K HA -0.081 4.239 4.320 0.001 0.000 0.279 288 K C 0.644 177.580 176.600 0.561 0.000 1.026 288 K CA 0.543 56.981 56.287 0.251 0.000 1.070 288 K CB 0.325 32.789 32.500 -0.060 0.000 0.887 288 K HN 0.254 nan 8.250 nan 0.000 0.481 289 H N 1.290 120.605 119.070 0.409 0.000 3.440 289 H HA 0.003 4.559 4.556 0.000 0.000 0.259 289 H C -0.501 174.938 175.328 0.186 0.000 1.120 289 H CA -0.155 56.084 56.048 0.317 0.000 1.191 289 H CB 0.885 30.682 29.762 0.058 0.000 1.537 289 H HN 0.607 nan 8.280 nan 0.000 0.547 290 D N 2.276 122.871 120.400 0.325 0.000 2.453 290 D HA 0.026 4.667 4.640 0.001 0.000 0.223 290 D C 1.724 178.066 176.300 0.069 0.000 1.183 290 D CA -0.305 53.781 54.000 0.143 0.000 0.933 290 D CB 0.109 41.017 40.800 0.180 0.000 1.038 290 D HN 0.409 nan 8.370 nan 0.000 0.513 291 I N -0.102 120.256 120.570 -0.353 0.000 2.399 291 I HA -0.237 3.933 4.170 0.001 0.000 0.254 291 I C 1.232 177.287 176.117 -0.104 0.000 1.146 291 I CA 1.083 61.985 61.300 -0.664 0.000 1.412 291 I CB -0.400 37.169 38.000 -0.718 0.000 1.076 291 I HN 0.055 nan 8.210 nan 0.000 0.432 292 F N 1.782 121.761 119.950 0.048 0.000 2.451 292 F HA -0.076 4.452 4.527 0.001 0.000 0.299 292 F C 1.801 177.725 175.800 0.207 0.000 1.101 292 F CA 0.872 58.955 58.000 0.138 0.000 1.436 292 F CB -0.737 38.319 39.000 0.094 0.000 1.074 292 F HN 0.224 nan 8.300 nan 0.000 0.553 293 D N -1.424 119.210 120.400 0.391 0.000 2.369 293 D HA 0.007 4.647 4.640 0.001 0.000 0.211 293 D C 0.452 176.993 176.300 0.402 0.000 1.077 293 D CA 0.090 54.277 54.000 0.313 0.000 0.842 293 D CB -0.005 40.939 40.800 0.240 0.000 0.947 293 D HN -0.039 nan 8.370 nan 0.000 0.509 294 F N 1.576 121.631 119.950 0.175 0.000 2.545 294 F HA 0.189 4.716 4.527 0.001 0.000 0.348 294 F C 1.051 176.959 175.800 0.179 0.000 1.163 294 F CA -0.283 57.792 58.000 0.125 0.000 1.331 294 F CB 0.499 39.535 39.000 0.059 0.000 1.138 294 F HN -0.217 nan 8.300 nan 0.000 0.602 295 D N 0.901 121.399 120.400 0.164 0.000 2.552 295 D HA 0.303 4.944 4.640 0.001 0.000 0.239 295 D C 0.965 177.291 176.300 0.044 0.000 1.139 295 D CA -0.473 53.614 54.000 0.145 0.000 0.914 295 D CB 1.198 42.070 40.800 0.120 0.000 1.461 295 D HN 0.208 nan 8.370 nan 0.000 0.462 296 M N 1.598 121.215 119.600 0.028 0.000 2.758 296 M HA -0.292 4.188 4.480 0.001 0.000 0.262 296 M C 1.800 178.087 176.300 -0.021 0.000 1.052 296 M CA 2.289 57.583 55.300 -0.011 0.000 1.059 296 M CB -1.925 30.667 32.600 -0.014 0.000 1.265 296 M HN 0.697 nan 8.290 nan 0.000 0.486 297 K N -0.434 119.949 120.400 -0.028 0.000 2.362 297 K HA -0.179 4.141 4.320 0.001 0.000 0.202 297 K C 1.033 177.568 176.600 -0.108 0.000 1.045 297 K CA 1.764 58.020 56.287 -0.052 0.000 0.936 297 K CB -0.490 31.983 32.500 -0.046 0.000 0.747 297 K HN 0.430 nan 8.250 nan 0.000 0.467 298 D N 0.802 121.099 120.400 -0.172 0.000 2.323 298 D HA 0.082 4.722 4.640 0.001 0.000 0.209 298 D C 0.471 176.660 176.300 -0.186 0.000 0.973 298 D CA 0.669 54.471 54.000 -0.331 0.000 0.874 298 D CB 0.223 40.538 40.800 -0.808 0.000 0.930 298 D HN 0.328 nan 8.370 nan 0.000 0.521 299 I N 1.636 122.170 120.570 -0.060 0.000 2.418 299 I HA 0.241 4.412 4.170 0.001 0.000 0.287 299 I C -0.308 175.804 176.117 -0.009 0.000 1.008 299 I CA -0.814 60.480 61.300 -0.011 0.000 1.104 299 I CB 1.724 39.757 38.000 0.056 0.000 1.264 299 I HN -0.287 nan 8.210 nan 0.000 0.438 300 K N 5.761 126.118 120.400 -0.071 0.000 2.468 300 K HA 0.618 4.938 4.320 0.001 0.000 0.252 300 K C -1.584 174.891 176.600 -0.210 0.000 0.932 300 K CA -0.946 55.292 56.287 -0.081 0.000 0.794 300 K CB 2.811 35.269 32.500 -0.071 0.000 1.241 300 K HN 0.307 nan 8.250 nan 0.000 0.428 301 L N 3.690 124.750 121.223 -0.272 0.000 2.305 301 L HA 0.415 4.755 4.340 0.001 0.000 0.281 301 L C -1.127 175.603 176.870 -0.232 0.000 1.085 301 L CA -0.419 54.151 54.840 -0.451 0.000 0.813 301 L CB 0.647 42.279 42.059 -0.712 0.000 1.157 301 L HN 0.684 nan 8.230 nan 0.000 0.436 302 L N 5.428 126.529 121.223 -0.202 0.000 2.365 302 L HA 0.483 4.823 4.340 0.001 0.000 0.273 302 L C 0.025 176.871 176.870 -0.040 0.000 1.000 302 L CA -0.886 53.897 54.840 -0.095 0.000 0.819 302 L CB 1.596 43.605 42.059 -0.084 0.000 1.284 302 L HN 0.676 nan 8.230 nan 0.000 0.418 303 N N 0.661 119.361 118.700 -0.000 0.000 2.776 303 N HA -0.271 4.469 4.740 0.001 0.000 0.250 303 N C -0.759 174.804 175.510 0.088 0.000 1.112 303 N CA 0.699 53.766 53.050 0.028 0.000 0.733 303 N CB -1.796 36.703 38.487 0.020 0.000 1.097 303 N HN 0.547 nan 8.380 nan 0.000 0.558 304 Y N 1.924 122.186 120.300 -0.064 0.000 2.436 304 Y HA 0.369 4.919 4.550 0.001 0.000 0.343 304 Y C 0.047 175.931 175.900 -0.025 0.000 1.008 304 Y CA -1.003 57.066 58.100 -0.051 0.000 1.241 304 Y CB 0.606 39.017 38.460 -0.081 0.000 1.153 304 Y HN 0.035 nan 8.280 nan 0.000 0.521 305 D N 9.073 129.309 120.400 -0.274 0.000 2.513 305 D HA 0.281 4.921 4.640 0.001 0.000 0.295 305 D C -2.989 173.087 176.300 -0.373 0.000 1.202 305 D CA -1.969 51.858 54.000 -0.288 0.000 0.849 305 D CB 0.810 41.536 40.800 -0.124 0.000 1.116 305 D HN 0.295 nan 8.370 nan 0.000 0.502 306 P HA 0.180 nan 4.420 nan 0.000 0.276 306 P C -0.214 177.016 177.300 -0.117 0.000 1.252 306 P CA -0.408 62.446 63.100 -0.409 0.000 0.802 306 P CB 1.044 32.337 31.700 -0.679 0.000 1.035 307 Y N 1.109 121.325 120.300 -0.140 0.000 2.296 307 Y HA 0.153 4.703 4.550 0.001 0.000 0.343 307 Y C -1.185 174.677 175.900 -0.063 0.000 1.292 307 Y CA -1.461 56.595 58.100 -0.074 0.000 1.490 307 Y CB -0.768 37.673 38.460 -0.030 0.000 1.359 307 Y HN 0.321 nan 8.280 nan 0.000 0.599 308 P HA 0.096 nan 4.420 nan 0.000 0.269 308 P C -0.908 176.447 177.300 0.092 0.000 1.209 308 P CA -0.189 62.952 63.100 0.068 0.000 0.776 308 P CB 0.540 32.271 31.700 0.052 0.000 0.876 309 A N 3.777 126.636 122.820 0.065 0.000 2.521 309 A HA 0.188 4.508 4.320 0.001 0.000 0.237 309 A C 0.428 178.064 177.584 0.086 0.000 1.087 309 A CA 0.235 52.311 52.037 0.066 0.000 0.777 309 A CB -0.458 18.579 19.000 0.061 0.000 1.035 309 A HN 0.539 nan 8.150 nan 0.000 0.510 310 I N 0.941 121.571 120.570 0.100 0.000 2.439 310 I HA 0.244 4.415 4.170 0.001 0.000 0.285 310 I C -0.122 176.108 176.117 0.188 0.000 1.021 310 I CA -0.773 60.624 61.300 0.163 0.000 1.091 310 I CB 1.795 39.959 38.000 0.272 0.000 1.242 310 I HN 0.694 nan 8.210 nan 0.000 0.439 311 K N 5.754 126.237 120.400 0.139 0.000 2.185 311 K HA 0.821 5.141 4.320 0.001 0.000 0.271 311 K C -0.910 175.751 176.600 0.101 0.000 1.013 311 K CA -0.113 56.244 56.287 0.117 0.000 0.943 311 K CB 1.428 33.974 32.500 0.076 0.000 0.998 311 K HN 0.724 nan 8.250 nan 0.000 0.468 312 A N 3.843 126.713 122.820 0.083 0.000 2.608 312 A HA 0.585 4.905 4.320 0.001 0.000 0.292 312 A C -2.886 174.731 177.584 0.054 0.000 1.066 312 A CA -1.352 50.684 52.037 -0.002 0.000 0.676 312 A CB 1.031 19.898 19.000 -0.222 0.000 1.277 312 A HN 0.631 nan 8.150 nan 0.000 0.413 313 P HA 0.469 nan 4.420 nan 0.000 0.284 313 P C -0.738 176.675 177.300 0.190 0.000 1.253 313 P CA -0.338 62.833 63.100 0.118 0.000 0.800 313 P CB 1.115 32.861 31.700 0.076 0.000 0.961 314 V N 2.494 122.458 119.914 0.084 0.000 2.432 314 V HA 0.375 4.495 4.120 0.001 0.000 0.271 314 V C 0.738 176.774 176.094 -0.097 0.000 1.046 314 V CA -0.741 61.584 62.300 0.042 0.000 0.945 314 V CB 0.492 32.327 31.823 0.020 0.000 0.992 314 V HN 0.707 nan 8.190 nan 0.000 0.471 315 A N 6.053 128.710 122.820 -0.273 0.000 2.515 315 A HA 0.522 4.843 4.320 0.001 0.000 0.263 315 A C -0.078 177.313 177.584 -0.322 0.000 1.096 315 A CA 0.169 51.900 52.037 -0.510 0.000 0.769 315 A CB -0.182 18.012 19.000 -1.344 0.000 1.040 315 A HN 0.707 nan 8.150 nan 0.000 0.505 316 V N 0.000 119.782 119.914 -0.220 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.208 62.300 -0.154 0.000 1.235 316 V CB 0.000 31.737 31.823 -0.143 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556