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 3l6t_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAMLDITTI TRQNVTSVVG YYSDAKDDYY SKDSSFTSWQ GTGAEALGLS DATA SEQUENCE GDVESARFKE LLVGEIDTFT HMQRHVGDAK KERLGYDLTF SAPKGVSMQA DATA SEQUENCE LIHGDKTIIE AHEKAVAAAV REAEKLAQAR TTRXXKSVTQ NTNNLVVATF DATA SEQUENCE RHETSRALDP DLHTHAFVMN MTQREDGQWR ALKNDELMRN KMHLGDVYKQ DATA SEQUENCE ELALELTKAG YELRYNSKNN TFDMAHFS 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.522 174.600 -0.130 0.000 1.055 -2 S CA 0.000 58.057 58.200 -0.238 0.000 1.107 -2 S CB 0.000 63.062 63.200 -0.230 0.000 0.593 -1 N N 0.083 118.727 118.700 -0.093 0.000 2.300 -1 N HA 0.514 5.253 4.740 -0.001 0.000 0.179 -1 N C 0.950 176.426 175.510 -0.057 0.000 1.016 -1 N CA 0.980 53.993 53.050 -0.061 0.000 0.876 -1 N CB -0.818 37.641 38.487 -0.047 0.000 0.979 -1 N HN 1.401 nan 8.380 nan 0.000 0.432 0 A N -0.359 122.417 122.820 -0.073 0.000 2.440 0 A HA 0.522 4.841 4.320 -0.001 0.000 0.251 0 A C 1.471 179.017 177.584 -0.064 0.000 1.089 0 A CA -0.163 51.835 52.037 -0.066 0.000 0.779 0 A CB 0.162 19.113 19.000 -0.082 0.000 1.022 0 A HN 0.601 nan 8.150 nan 0.000 0.492 1 M N 1.536 121.122 119.600 -0.023 0.000 2.065 1 M HA -0.075 4.404 4.480 -0.001 0.000 0.259 1 M C 0.084 176.344 176.300 -0.068 0.000 1.069 1 M CA 1.826 57.140 55.300 0.024 0.000 1.110 1 M CB -0.075 32.583 32.600 0.097 0.000 1.328 1 M HN 0.601 nan 8.290 nan 0.000 0.405 2 L N 0.957 122.105 121.223 -0.125 0.000 2.441 2 L HA 0.451 4.790 4.340 -0.001 0.000 0.270 2 L C -1.649 175.074 176.870 -0.245 0.000 0.973 2 L CA -0.442 54.211 54.840 -0.311 0.000 0.842 2 L CB 1.642 43.490 42.059 -0.351 0.000 1.239 2 L HN 0.006 nan 8.230 nan 0.000 0.406 3 D N 4.028 124.266 120.400 -0.270 0.000 2.185 3 D HA 0.610 5.250 4.640 -0.001 0.000 0.247 3 D C -0.931 175.265 176.300 -0.173 0.000 1.027 3 D CA -0.021 53.875 54.000 -0.173 0.000 0.861 3 D CB 1.566 42.286 40.800 -0.134 0.000 1.202 3 D HN 0.528 nan 8.370 nan 0.000 0.453 4 I N 2.431 122.943 120.570 -0.096 0.000 2.439 4 I HA 0.251 4.420 4.170 -0.001 0.000 0.285 4 I C -0.595 175.536 176.117 0.022 0.000 1.021 4 I CA -0.517 60.753 61.300 -0.050 0.000 1.091 4 I CB 2.069 40.035 38.000 -0.057 0.000 1.242 4 I HN 0.207 nan 8.210 nan 0.000 0.439 5 T N 3.629 118.223 114.554 0.067 0.000 2.786 5 T HA 0.263 4.613 4.350 -0.001 0.000 0.283 5 T C 0.063 174.838 174.700 0.124 0.000 0.992 5 T CA -0.426 61.728 62.100 0.089 0.000 0.954 5 T CB 1.287 70.209 68.868 0.090 0.000 0.934 5 T HN 0.404 nan 8.240 nan 0.000 0.440 6 T N 5.166 119.794 114.554 0.123 0.000 2.779 6 T HA 0.283 4.632 4.350 -0.001 0.000 0.296 6 T C 0.394 175.087 174.700 -0.013 0.000 0.938 6 T CA -0.429 61.709 62.100 0.063 0.000 1.119 6 T CB -0.027 68.919 68.868 0.131 0.000 0.891 6 T HN 0.325 nan 8.240 nan 0.000 0.526 7 I N 4.771 125.294 120.570 -0.079 0.000 2.331 7 I HA 0.342 4.512 4.170 -0.001 0.000 0.292 7 I C 1.128 177.217 176.117 -0.047 0.000 0.998 7 I CA -0.392 60.916 61.300 0.012 0.000 1.267 7 I CB 0.888 39.006 38.000 0.196 0.000 1.386 7 I HN 0.720 nan 8.210 nan 0.000 0.476 8 T N 3.862 118.401 114.554 -0.026 0.000 2.773 8 T HA 0.473 4.823 4.350 -0.001 0.000 0.278 8 T C 1.208 175.896 174.700 -0.021 0.000 1.011 8 T CA -0.766 61.318 62.100 -0.027 0.000 1.014 8 T CB 1.923 70.784 68.868 -0.011 0.000 1.293 8 T HN 0.457 nan 8.240 nan 0.000 0.554 9 R N 0.075 120.572 120.500 -0.004 0.000 2.105 9 R HA -0.104 4.235 4.340 -0.001 0.000 0.239 9 R C 2.311 178.595 176.300 -0.026 0.000 1.135 9 R CA 1.480 57.577 56.100 -0.006 0.000 0.967 9 R CB -0.832 29.487 30.300 0.032 0.000 0.861 9 R HN 0.683 nan 8.270 nan 0.000 0.442 10 Q N 0.911 120.703 119.800 -0.014 0.000 2.135 10 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 10 Q C 0.918 176.894 176.000 -0.040 0.000 0.981 10 Q CA 1.936 57.727 55.803 -0.020 0.000 0.856 10 Q CB -0.027 28.707 28.738 -0.006 0.000 0.902 10 Q HN 0.457 nan 8.270 nan 0.000 0.425 11 N N -1.826 116.844 118.700 -0.050 0.000 2.241 11 N HA -0.010 4.730 4.740 -0.001 0.000 0.238 11 N C 0.686 176.128 175.510 -0.113 0.000 1.244 11 N CA 0.075 53.087 53.050 -0.063 0.000 0.880 11 N CB -0.101 38.369 38.487 -0.029 0.000 1.179 11 N HN 0.052 nan 8.380 nan 0.000 0.513 12 V N 1.324 121.137 119.914 -0.169 0.000 2.490 12 V HA -0.196 3.924 4.120 -0.001 0.000 0.250 12 V C 2.118 177.864 176.094 -0.580 0.000 1.061 12 V CA 2.760 64.892 62.300 -0.281 0.000 1.064 12 V CB -0.948 30.726 31.823 -0.249 0.000 0.670 12 V HN 0.673 nan 8.190 nan 0.000 0.461 13 T N -2.066 112.147 114.554 -0.569 0.000 3.072 13 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 13 T C 1.747 176.348 174.700 -0.164 0.000 1.127 13 T CA 1.291 63.039 62.100 -0.587 0.000 1.107 13 T CB -0.455 68.262 68.868 -0.252 0.000 0.910 13 T HN 0.701 nan 8.240 nan 0.000 0.513 14 S N 0.107 115.726 115.700 -0.135 0.000 2.528 14 S HA 0.196 4.665 4.470 -0.001 0.000 0.219 14 S C 0.735 175.310 174.600 -0.042 0.000 0.985 14 S CA -0.402 57.771 58.200 -0.045 0.000 0.914 14 S CB -0.484 62.697 63.200 -0.033 0.000 0.776 14 S HN 0.380 nan 8.310 nan 0.000 0.526 15 V N 2.971 122.840 119.914 -0.076 0.000 2.715 15 V HA 0.272 4.392 4.120 -0.001 0.000 0.299 15 V C 0.186 176.192 176.094 -0.147 0.000 1.054 15 V CA -0.384 61.867 62.300 -0.083 0.000 1.077 15 V CB 1.205 32.958 31.823 -0.116 0.000 0.972 15 V HN 0.366 nan 8.190 nan 0.000 0.484 16 V N 7.048 126.760 119.914 -0.336 0.000 2.673 16 V HA 0.425 4.544 4.120 -0.001 0.000 0.303 16 V C 1.494 177.027 176.094 -0.934 0.000 1.046 16 V CA 1.354 63.266 62.300 -0.647 0.000 1.126 16 V CB 0.248 31.470 31.823 -1.002 0.000 0.934 16 V HN 1.420 nan 8.190 nan 0.000 0.487 17 G N 3.371 111.634 108.800 -0.895 0.000 2.195 17 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.246 17 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.246 17 G C 0.632 175.540 174.900 0.013 0.000 0.984 17 G CA 0.636 45.196 45.100 -0.900 0.000 0.633 17 G HN 0.806 nan 8.290 nan 0.000 0.525 18 Y N 0.403 120.687 120.300 -0.027 0.000 2.181 18 Y HA 0.255 4.804 4.550 -0.001 0.000 0.288 18 Y C 1.336 177.147 175.900 -0.149 0.000 1.146 18 Y CA 1.580 59.648 58.100 -0.053 0.000 1.164 18 Y CB -0.028 38.313 38.460 -0.197 0.000 0.982 18 Y HN 0.372 nan 8.280 nan 0.000 0.515 19 Y N -0.293 120.094 120.300 0.145 0.000 2.419 19 Y HA 0.447 4.996 4.550 -0.001 0.000 0.328 19 Y C 0.309 176.274 175.900 0.109 0.000 1.162 19 Y CA -0.209 57.944 58.100 0.089 0.000 1.174 19 Y CB 1.580 40.091 38.460 0.086 0.000 1.228 19 Y HN -0.120 nan 8.280 nan 0.000 0.473 20 S N -0.284 115.523 115.700 0.178 0.000 2.625 20 S HA 0.443 4.912 4.470 -0.001 0.000 0.271 20 S C -1.964 172.661 174.600 0.041 0.000 1.161 20 S CA -1.275 56.974 58.200 0.082 0.000 0.820 20 S CB 1.809 64.942 63.200 -0.111 0.000 1.137 20 S HN 0.417 nan 8.310 nan 0.000 0.470 21 D N 1.085 121.489 120.400 0.006 0.000 2.277 21 D HA 0.600 5.240 4.640 -0.001 0.000 0.249 21 D C 1.206 177.489 176.300 -0.028 0.000 1.134 21 D CA -0.085 53.914 54.000 -0.001 0.000 0.863 21 D CB 1.552 42.353 40.800 0.002 0.000 1.143 21 D HN 0.707 nan 8.370 nan 0.000 0.458 22 A N 3.750 126.558 122.820 -0.020 0.000 1.978 22 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 22 A C 1.767 179.332 177.584 -0.032 0.000 1.170 22 A CA 1.540 53.558 52.037 -0.032 0.000 0.636 22 A CB -0.392 18.596 19.000 -0.020 0.000 0.810 22 A HN 0.637 nan 8.150 nan 0.000 0.448 23 K N -0.692 119.696 120.400 -0.020 0.000 2.432 23 K HA 0.000 4.320 4.320 -0.001 0.000 0.196 23 K C -0.871 175.723 176.600 -0.011 0.000 1.038 23 K CA 0.840 57.119 56.287 -0.013 0.000 0.986 23 K CB 0.012 32.509 32.500 -0.005 0.000 0.782 23 K HN 0.235 nan 8.250 nan 0.000 0.485 24 D N 1.112 121.499 120.400 -0.023 0.000 2.256 24 D HA 0.106 4.746 4.640 -0.001 0.000 0.246 24 D C -0.194 176.067 176.300 -0.065 0.000 1.042 24 D CA -0.580 53.412 54.000 -0.014 0.000 0.841 24 D CB 1.841 42.638 40.800 -0.005 0.000 1.223 24 D HN -0.055 nan 8.370 nan 0.000 0.470 25 D N 0.551 120.934 120.400 -0.029 0.000 2.213 25 D HA -0.042 4.598 4.640 -0.001 0.000 0.205 25 D C -0.005 176.048 176.300 -0.411 0.000 0.961 25 D CA 1.022 54.908 54.000 -0.190 0.000 0.853 25 D CB 0.217 40.933 40.800 -0.140 0.000 0.967 25 D HN 0.437 nan 8.370 nan 0.000 0.496 26 Y N -1.139 119.089 120.300 -0.120 0.000 2.509 26 Y HA 0.212 4.761 4.550 -0.001 0.000 0.341 26 Y C 0.709 176.523 175.900 -0.143 0.000 1.038 26 Y CA -1.095 56.928 58.100 -0.127 0.000 1.089 26 Y CB 1.046 39.498 38.460 -0.013 0.000 1.241 26 Y HN -0.231 nan 8.280 nan 0.000 0.468 27 Y N -0.116 120.265 120.300 0.136 0.000 2.163 27 Y HA -0.078 4.472 4.550 -0.001 0.000 0.288 27 Y C 0.887 176.825 175.900 0.064 0.000 1.136 27 Y CA 1.087 59.234 58.100 0.079 0.000 1.147 27 Y CB 0.075 38.589 38.460 0.089 0.000 0.987 27 Y HN 0.310 nan 8.280 nan 0.000 0.509 28 S N -0.359 115.499 115.700 0.264 0.000 2.293 28 S HA 0.407 4.877 4.470 -0.001 0.000 0.154 28 S C -0.101 174.567 174.600 0.114 0.000 1.602 28 S CA -0.864 57.425 58.200 0.147 0.000 1.260 28 S CB 0.293 63.579 63.200 0.143 0.000 1.270 28 S HN 0.309 nan 8.310 nan 0.000 0.416 29 K N 1.097 121.534 120.400 0.060 0.000 2.436 29 K HA 0.326 4.646 4.320 -0.001 0.000 0.275 29 K C 0.357 176.924 176.600 -0.055 0.000 0.999 29 K CA 0.040 56.268 56.287 -0.098 0.000 0.980 29 K CB -0.401 32.000 32.500 -0.165 0.000 0.919 29 K HN 0.525 nan 8.250 nan 0.000 0.484 30 D N -0.335 120.012 120.400 -0.089 0.000 2.800 30 D HA -0.147 4.492 4.640 -0.001 0.000 0.232 30 D C 0.023 176.334 176.300 0.019 0.000 1.137 30 D CA 1.688 55.665 54.000 -0.038 0.000 0.718 30 D CB -1.853 38.925 40.800 -0.036 0.000 1.084 30 D HN 1.094 nan 8.370 nan 0.000 0.432 31 S N -2.884 112.844 115.700 0.048 0.000 2.705 31 S HA 0.650 5.120 4.470 -0.001 0.000 0.280 31 S C 0.205 174.849 174.600 0.072 0.000 1.174 31 S CA -0.288 57.972 58.200 0.100 0.000 0.823 31 S CB 2.373 65.717 63.200 0.240 0.000 1.162 31 S HN -0.068 nan 8.310 nan 0.000 0.487 32 S N -0.718 115.001 115.700 0.031 0.000 2.601 32 S HA 0.388 4.857 4.470 -0.001 0.000 0.244 32 S C 0.115 174.672 174.600 -0.071 0.000 1.001 32 S CA -0.667 57.514 58.200 -0.032 0.000 0.984 32 S CB -0.970 62.188 63.200 -0.070 0.000 0.842 32 S HN 0.535 nan 8.310 nan 0.000 0.474 33 F N 2.579 122.521 119.950 -0.014 0.000 2.171 33 F HA 0.021 4.548 4.527 -0.001 0.000 0.300 33 F C 1.790 177.538 175.800 -0.086 0.000 1.090 33 F CA 1.252 59.245 58.000 -0.011 0.000 1.293 33 F CB -0.086 38.931 39.000 0.028 0.000 1.013 33 F HN 0.293 nan 8.300 nan 0.000 0.486 34 T N -2.305 112.265 114.554 0.026 0.000 2.908 34 T HA 0.669 5.018 4.350 -0.001 0.000 0.290 34 T C -0.421 174.143 174.700 -0.226 0.000 1.034 34 T CA -0.427 61.517 62.100 -0.260 0.000 1.010 34 T CB 2.049 70.664 68.868 -0.421 0.000 1.068 34 T HN 0.088 nan 8.240 nan 0.000 0.481 35 S N 0.797 116.298 115.700 -0.333 0.000 2.547 35 S HA 0.574 5.043 4.470 -0.001 0.000 0.270 35 S C -1.703 172.755 174.600 -0.237 0.000 1.150 35 S CA -1.242 56.843 58.200 -0.191 0.000 0.850 35 S CB 0.569 63.731 63.200 -0.064 0.000 1.118 35 S HN 0.864 nan 8.310 nan 0.000 0.461 36 W N 1.536 122.836 121.300 -0.001 0.000 2.315 36 W HA 0.581 5.240 4.660 -0.001 0.000 0.316 36 W C 0.683 177.227 176.519 0.041 0.000 1.211 36 W CA -0.146 57.222 57.345 0.038 0.000 1.201 36 W CB 1.024 30.522 29.460 0.063 0.000 1.184 36 W HN 0.653 nan 8.180 nan 0.000 0.544 37 Q N 1.628 121.627 119.800 0.332 0.000 2.544 37 Q HA 0.707 5.046 4.340 -0.001 0.000 0.291 37 Q C -0.296 175.834 176.000 0.217 0.000 1.068 37 Q CA -1.116 54.814 55.803 0.211 0.000 0.785 37 Q CB 2.447 31.263 28.738 0.130 0.000 1.481 37 Q HN 0.731 nan 8.270 nan 0.000 0.430 38 G N -0.138 108.755 108.800 0.154 0.000 2.712 38 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.686 38 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.686 38 G C 0.202 175.180 174.900 0.131 0.000 1.181 38 G CA -0.088 45.098 45.100 0.144 0.000 0.762 38 G HN 0.628 nan 8.290 nan 0.000 0.641 39 T N -0.083 114.536 114.554 0.108 0.000 2.962 39 T HA 0.071 4.420 4.350 -0.001 0.000 0.270 39 T C 2.547 177.321 174.700 0.124 0.000 1.088 39 T CA 2.655 64.811 62.100 0.092 0.000 1.127 39 T CB -0.573 68.332 68.868 0.061 0.000 0.883 39 T HN 1.781 nan 8.240 nan 0.000 0.493 40 G N 0.464 109.371 108.800 0.178 0.000 2.402 40 G HA2 0.074 4.033 3.960 -0.001 0.000 0.216 40 G HA3 0.074 4.033 3.960 -0.001 0.000 0.216 40 G C 1.946 177.005 174.900 0.265 0.000 1.162 40 G CA 0.798 46.089 45.100 0.317 0.000 0.777 40 G HN 0.653 nan 8.290 nan 0.000 0.539 41 A N 0.950 123.864 122.820 0.156 0.000 1.883 41 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 41 A C 2.188 179.762 177.584 -0.016 0.000 1.186 41 A CA 2.352 54.399 52.037 0.017 0.000 0.624 41 A CB -0.491 18.585 19.000 0.127 0.000 0.822 41 A HN 0.386 nan 8.150 nan 0.000 0.444 42 E N 0.283 120.517 120.200 0.056 0.000 2.110 42 E HA -0.077 4.272 4.350 -0.001 0.000 0.193 42 E C 1.946 178.576 176.600 0.049 0.000 0.988 42 E CA 1.554 57.979 56.400 0.041 0.000 0.804 42 E CB -0.537 29.196 29.700 0.055 0.000 0.745 42 E HN 0.483 nan 8.360 nan 0.000 0.458 43 A N -0.162 122.722 122.820 0.107 0.000 2.070 43 A HA -0.104 4.216 4.320 -0.001 0.000 0.220 43 A C 1.931 179.616 177.584 0.168 0.000 1.159 43 A CA 1.167 53.294 52.037 0.150 0.000 0.656 43 A CB -0.368 18.758 19.000 0.209 0.000 0.800 43 A HN 0.337 nan 8.150 nan 0.000 0.453 44 L N -1.375 119.901 121.223 0.088 0.000 2.592 44 L HA 0.320 4.659 4.340 -0.001 0.000 0.227 44 L C 1.468 178.275 176.870 -0.106 0.000 1.127 44 L CA 1.081 55.895 54.840 -0.043 0.000 0.884 44 L CB -0.315 41.601 42.059 -0.238 0.000 1.065 44 L HN 0.629 nan 8.230 nan 0.000 0.457 45 G N 0.086 108.843 108.800 -0.071 0.000 2.160 45 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 45 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 45 G C 0.085 174.904 174.900 -0.134 0.000 1.022 45 G CA 0.365 45.423 45.100 -0.070 0.000 0.741 45 G HN 0.274 nan 8.290 nan 0.000 0.508 46 L N 1.426 122.503 121.223 -0.244 0.000 2.272 46 L HA 0.720 5.060 4.340 -0.001 0.000 0.289 46 L C 0.552 177.334 176.870 -0.145 0.000 1.032 46 L CA -0.071 54.502 54.840 -0.444 0.000 0.810 46 L CB 1.804 43.147 42.059 -1.193 0.000 1.205 46 L HN 0.476 nan 8.230 nan 0.000 0.422 47 S N 1.464 117.206 115.700 0.070 0.000 2.570 47 S HA 0.928 5.398 4.470 -0.001 0.000 0.270 47 S C -0.127 174.659 174.600 0.310 0.000 1.149 47 S CA -0.115 58.215 58.200 0.217 0.000 0.837 47 S CB 1.999 65.269 63.200 0.116 0.000 1.124 47 S HN 1.181 nan 8.310 nan 0.000 0.465 48 G N 1.666 110.618 108.800 0.253 0.000 2.553 48 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.242 48 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.242 48 G C -1.018 173.997 174.900 0.192 0.000 1.277 48 G CA 0.023 45.228 45.100 0.176 0.000 0.910 48 G HN 1.038 nan 8.290 nan 0.000 0.576 49 D N 0.087 120.570 120.400 0.138 0.000 2.449 49 D HA 0.305 4.944 4.640 -0.001 0.000 0.236 49 D C 0.782 177.239 176.300 0.262 0.000 1.149 49 D CA 0.233 54.316 54.000 0.138 0.000 0.878 49 D CB 1.085 41.929 40.800 0.074 0.000 1.198 49 D HN 0.464 nan 8.370 nan 0.000 0.446 50 V N 2.297 122.225 119.914 0.024 0.000 2.408 50 V HA 0.017 4.136 4.120 -0.001 0.000 0.267 50 V C 0.787 176.981 176.094 0.166 0.000 1.047 50 V CA -0.359 61.852 62.300 -0.147 0.000 0.937 50 V CB 0.737 32.146 31.823 -0.690 0.000 0.999 50 V HN 0.420 nan 8.190 nan 0.000 0.472 51 E N 3.474 123.767 120.200 0.154 0.000 2.299 51 E HA 0.067 4.416 4.350 -0.001 0.000 0.272 51 E C 1.342 177.877 176.600 -0.109 0.000 1.043 51 E CA 0.282 56.492 56.400 -0.317 0.000 0.895 51 E CB 0.919 30.415 29.700 -0.339 0.000 1.011 51 E HN 0.871 nan 8.360 nan 0.000 0.432 52 S N 4.064 119.524 115.700 -0.399 0.000 2.370 52 S HA -0.255 4.215 4.470 -0.001 0.000 0.226 52 S C 1.969 176.546 174.600 -0.039 0.000 1.033 52 S CA 1.092 59.071 58.200 -0.368 0.000 1.011 52 S CB -0.320 62.366 63.200 -0.857 0.000 0.852 52 S HN 0.589 nan 8.310 nan 0.000 0.457 53 A N 2.223 124.972 122.820 -0.119 0.000 1.902 53 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 53 A C 2.314 179.901 177.584 0.005 0.000 1.181 53 A CA 1.851 53.845 52.037 -0.071 0.000 0.623 53 A CB -0.750 18.187 19.000 -0.105 0.000 0.818 53 A HN 0.515 nan 8.150 nan 0.000 0.443 54 R N -1.107 119.434 120.500 0.067 0.000 2.090 54 R HA -0.055 4.285 4.340 -0.001 0.000 0.228 54 R C 1.750 178.213 176.300 0.272 0.000 1.110 54 R CA 1.617 57.796 56.100 0.132 0.000 0.973 54 R CB -0.929 29.476 30.300 0.173 0.000 0.869 54 R HN 0.498 nan 8.270 nan 0.000 0.440 55 F N 1.374 121.487 119.950 0.272 0.000 2.069 55 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 55 F C 1.555 177.434 175.800 0.132 0.000 1.113 55 F CA 1.971 60.149 58.000 0.296 0.000 1.214 55 F CB -0.160 39.006 39.000 0.276 0.000 0.978 55 F HN -0.030 nan 8.300 nan 0.000 0.474 56 K N 0.096 120.497 120.400 0.001 0.000 2.147 56 K HA -0.175 4.144 4.320 -0.001 0.000 0.205 56 K C 1.964 178.455 176.600 -0.182 0.000 1.049 56 K CA 1.802 57.970 56.287 -0.199 0.000 0.936 56 K CB -0.298 32.103 32.500 -0.165 0.000 0.722 56 K HN 0.438 nan 8.250 nan 0.000 0.446 57 E N 0.859 120.994 120.200 -0.109 0.000 2.051 57 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 57 E C 2.018 178.540 176.600 -0.130 0.000 0.991 57 E CA 0.999 57.334 56.400 -0.109 0.000 0.799 57 E CB -0.078 29.558 29.700 -0.105 0.000 0.748 57 E HN 0.218 nan 8.360 nan 0.000 0.449 58 L N 0.816 121.965 121.223 -0.124 0.000 2.093 58 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 58 L C 2.443 179.243 176.870 -0.116 0.000 1.085 58 L CA 0.539 55.308 54.840 -0.118 0.000 0.755 58 L CB -0.341 41.696 42.059 -0.036 0.000 0.904 58 L HN 0.187 nan 8.230 nan 0.000 0.435 59 L N -0.031 121.050 121.223 -0.236 0.000 2.010 59 L HA -0.235 4.105 4.340 -0.001 0.000 0.219 59 L C 2.107 178.931 176.870 -0.076 0.000 1.077 59 L CA 1.759 56.469 54.840 -0.215 0.000 0.773 59 L CB -0.616 41.198 42.059 -0.408 0.000 0.892 59 L HN 0.322 nan 8.230 nan 0.000 0.436 60 V N -3.298 116.572 119.914 -0.074 0.000 3.421 60 V HA 0.451 4.571 4.120 -0.001 0.000 0.316 60 V C 1.139 177.232 176.094 -0.002 0.000 1.347 60 V CA 0.260 62.549 62.300 -0.018 0.000 1.183 60 V CB -0.378 31.450 31.823 0.009 0.000 1.092 60 V HN 0.584 nan 8.190 nan 0.000 0.433 61 G N 0.720 109.496 108.800 -0.039 0.000 2.136 61 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.242 61 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.242 61 G C 0.079 174.918 174.900 -0.102 0.000 0.989 61 G CA 0.425 45.496 45.100 -0.048 0.000 0.682 61 G HN 0.839 nan 8.290 nan 0.000 0.522 62 E N 0.873 120.976 120.200 -0.163 0.000 1.865 62 E HA 0.357 4.706 4.350 -0.001 0.000 0.269 62 E C 1.804 178.198 176.600 -0.343 0.000 1.177 62 E CA -0.875 55.295 56.400 -0.383 0.000 0.932 62 E CB -0.169 29.314 29.700 -0.362 0.000 1.066 62 E HN 0.220 nan 8.360 nan 0.000 0.405 63 I N 2.834 123.202 120.570 -0.338 0.000 2.179 63 I HA -0.170 3.999 4.170 -0.001 0.000 0.242 63 I C 0.915 176.869 176.117 -0.272 0.000 1.088 63 I CA 1.425 62.515 61.300 -0.351 0.000 1.357 63 I CB -1.202 36.591 38.000 -0.346 0.000 1.051 63 I HN 0.591 nan 8.210 nan 0.000 0.409 64 D N -2.660 117.593 120.400 -0.246 0.000 2.677 64 D HA 0.049 4.688 4.640 -0.001 0.000 0.298 64 D C 0.721 176.856 176.300 -0.274 0.000 1.250 64 D CA 0.203 54.089 54.000 -0.189 0.000 0.888 64 D CB 0.380 41.152 40.800 -0.046 0.000 1.397 64 D HN -0.034 nan 8.370 nan 0.000 0.461 65 T N -2.353 112.036 114.554 -0.276 0.000 2.849 65 T HA -0.105 4.244 4.350 -0.001 0.000 0.270 65 T C 1.169 175.623 174.700 -0.410 0.000 1.066 65 T CA 1.026 62.886 62.100 -0.399 0.000 1.130 65 T CB -0.667 67.845 68.868 -0.594 0.000 0.864 65 T HN 0.383 nan 8.240 nan 0.000 0.481 66 F N 1.423 121.376 119.950 0.005 0.000 2.695 66 F HA 0.343 4.869 4.527 -0.001 0.000 0.303 66 F C 0.557 176.391 175.800 0.056 0.000 1.091 66 F CA -0.512 57.519 58.000 0.052 0.000 1.300 66 F CB 0.482 39.499 39.000 0.030 0.000 1.071 66 F HN 0.023 nan 8.300 nan 0.000 0.578 67 T N -0.598 114.012 114.554 0.093 0.000 3.133 67 T HA 0.262 4.611 4.350 -0.001 0.000 0.368 67 T C -1.084 173.557 174.700 -0.099 0.000 1.190 67 T CA -0.368 61.763 62.100 0.052 0.000 1.282 67 T CB -0.007 68.891 68.868 0.050 0.000 1.042 67 T HN -0.017 nan 8.240 nan 0.000 0.536 68 H N 2.033 121.120 119.070 0.028 0.000 2.504 68 H HA 0.458 5.014 4.556 -0.001 0.000 0.322 68 H C 0.432 175.777 175.328 0.028 0.000 1.055 68 H CA -0.633 55.419 56.048 0.008 0.000 1.231 68 H CB 0.788 30.552 29.762 0.002 0.000 1.417 68 H HN 0.438 nan 8.280 nan 0.000 0.472 69 M N 2.490 122.151 119.600 0.102 0.000 2.249 69 M HA 0.123 4.602 4.480 -0.001 0.000 0.340 69 M C 0.590 176.947 176.300 0.095 0.000 1.166 69 M CA 0.394 55.749 55.300 0.091 0.000 1.115 69 M CB 0.373 33.010 32.600 0.062 0.000 1.606 69 M HN 0.750 nan 8.290 nan 0.000 0.448 70 Q N 3.576 123.429 119.800 0.088 0.000 2.466 70 Q HA 0.328 4.667 4.340 -0.001 0.000 0.242 70 Q C -0.037 175.997 176.000 0.057 0.000 1.046 70 Q CA -0.494 55.360 55.803 0.084 0.000 0.841 70 Q CB -0.021 28.770 28.738 0.088 0.000 1.193 70 Q HN 0.805 nan 8.270 nan 0.000 0.508 71 R N 1.247 121.749 120.500 0.004 0.000 2.696 71 R HA 0.201 4.541 4.340 -0.001 0.000 0.355 71 R C -0.632 175.593 176.300 -0.125 0.000 1.138 71 R CA -0.403 55.665 56.100 -0.054 0.000 1.059 71 R CB 0.493 30.738 30.300 -0.090 0.000 1.380 71 R HN 0.625 nan 8.270 nan 0.000 0.578 72 H N 0.143 119.235 119.070 0.037 0.000 2.466 72 H HA 0.415 4.971 4.556 -0.001 0.000 0.338 72 H C -0.211 175.133 175.328 0.027 0.000 1.091 72 H CA -0.411 55.654 56.048 0.029 0.000 1.207 72 H CB 2.194 31.970 29.762 0.023 0.000 1.466 72 H HN 0.036 nan 8.280 nan 0.000 0.493 73 V N 1.691 121.731 119.914 0.210 0.000 2.502 73 V HA 0.571 4.691 4.120 -0.001 0.000 0.261 73 V C 0.788 176.940 176.094 0.097 0.000 0.996 73 V CA 0.521 62.891 62.300 0.117 0.000 1.095 73 V CB 0.392 32.264 31.823 0.080 0.000 1.325 73 V HN 0.925 nan 8.190 nan 0.000 0.574 74 G N 0.116 108.960 108.800 0.073 0.000 2.217 74 G HA2 0.490 4.450 3.960 -0.001 0.000 0.126 74 G HA3 0.490 4.450 3.960 -0.001 0.000 0.126 74 G C -0.024 174.856 174.900 -0.032 0.000 1.293 74 G CA 0.461 45.577 45.100 0.027 0.000 1.219 74 G HN 1.752 nan 8.290 nan 0.000 0.477 75 D N 0.686 121.081 120.400 -0.008 0.000 2.493 75 D HA 0.657 5.297 4.640 -0.001 0.000 0.240 75 D C 1.536 177.778 176.300 -0.097 0.000 1.142 75 D CA 1.090 55.065 54.000 -0.043 0.000 0.872 75 D CB 1.019 41.822 40.800 0.005 0.000 1.173 75 D HN 1.717 nan 8.370 nan 0.000 0.467 76 A N 1.317 123.984 122.820 -0.255 0.000 2.015 76 A HA -0.039 4.280 4.320 -0.001 0.000 0.219 76 A C 2.071 179.716 177.584 0.102 0.000 1.163 76 A CA 1.690 53.453 52.037 -0.457 0.000 0.646 76 A CB -0.256 18.542 19.000 -0.337 0.000 0.806 76 A HN 0.754 nan 8.150 nan 0.000 0.448 77 K N -0.879 119.562 120.400 0.069 0.000 2.459 77 K HA 0.050 4.370 4.320 -0.001 0.000 0.193 77 K C 0.631 177.295 176.600 0.106 0.000 1.030 77 K CA 0.610 56.947 56.287 0.084 0.000 1.026 77 K CB 0.109 32.628 32.500 0.033 0.000 0.809 77 K HN 0.112 nan 8.250 nan 0.000 0.504 78 K N 1.810 122.303 120.400 0.156 0.000 2.404 78 K HA 0.040 4.360 4.320 -0.001 0.000 0.194 78 K C 0.079 176.735 176.600 0.094 0.000 1.023 78 K CA 0.089 56.444 56.287 0.113 0.000 1.094 78 K CB 0.187 32.747 32.500 0.101 0.000 0.841 78 K HN 0.384 nan 8.250 nan 0.000 0.523 79 E N 2.276 122.546 120.200 0.117 0.000 2.480 79 E HA -0.052 4.298 4.350 -0.001 0.000 0.258 79 E C -0.678 175.859 176.600 -0.105 0.000 0.984 79 E CA 0.004 56.291 56.400 -0.189 0.000 0.930 79 E CB 0.508 29.887 29.700 -0.534 0.000 0.936 79 E HN 0.038 nan 8.360 nan 0.000 0.466 80 R N 4.668 125.100 120.500 -0.113 0.000 2.298 80 R HA 0.179 4.518 4.340 -0.001 0.000 0.310 80 R C 0.816 177.027 176.300 -0.149 0.000 1.068 80 R CA -0.225 55.796 56.100 -0.132 0.000 0.957 80 R CB 0.746 30.971 30.300 -0.125 0.000 1.003 80 R HN 0.641 nan 8.270 nan 0.000 0.454 81 L N 1.153 122.295 121.223 -0.135 0.000 2.463 81 L HA 0.291 4.631 4.340 -0.001 0.000 0.219 81 L C 1.084 177.939 176.870 -0.024 0.000 1.088 81 L CA 0.261 55.079 54.840 -0.037 0.000 0.849 81 L CB 0.243 42.326 42.059 0.040 0.000 1.012 81 L HN 0.927 nan 8.230 nan 0.000 0.468 82 G N -1.274 107.344 108.800 -0.305 0.000 2.333 82 G HA2 0.235 4.195 3.960 -0.001 0.000 0.288 82 G HA3 0.235 4.195 3.960 -0.001 0.000 0.288 82 G C -2.192 172.022 174.900 -1.142 0.000 1.286 82 G CA -0.672 44.007 45.100 -0.702 0.000 0.865 82 G HN -0.158 nan 8.290 nan 0.000 0.506 83 Y N 0.306 120.201 120.300 -0.674 0.000 2.331 83 Y HA 0.489 5.039 4.550 -0.001 0.000 0.326 83 Y C -0.782 174.877 175.900 -0.403 0.000 1.020 83 Y CA -1.061 56.823 58.100 -0.360 0.000 1.136 83 Y CB 2.315 40.654 38.460 -0.201 0.000 1.157 83 Y HN 0.488 nan 8.280 nan 0.000 0.444 84 D N 3.690 124.107 120.400 0.029 0.000 2.365 84 D HA 0.207 4.846 4.640 -0.001 0.000 0.237 84 D C -1.113 175.239 176.300 0.086 0.000 1.190 84 D CA -0.183 53.938 54.000 0.202 0.000 0.867 84 D CB 0.748 41.775 40.800 0.377 0.000 1.050 84 D HN 0.368 nan 8.370 nan 0.000 0.491 85 L N 4.127 125.370 121.223 0.035 0.000 2.312 85 L HA 0.246 4.585 4.340 -0.001 0.000 0.287 85 L C 0.518 177.224 176.870 -0.274 0.000 1.091 85 L CA -0.019 54.715 54.840 -0.175 0.000 0.846 85 L CB 0.889 42.862 42.059 -0.143 0.000 1.219 85 L HN 0.251 nan 8.230 nan 0.000 0.439 86 T N 4.082 118.430 114.554 -0.343 0.000 2.738 86 T HA 0.440 4.789 4.350 -0.001 0.000 0.298 86 T C -0.204 174.208 174.700 -0.479 0.000 0.962 86 T CA -0.119 61.779 62.100 -0.336 0.000 0.972 86 T CB -0.099 68.563 68.868 -0.343 0.000 0.928 86 T HN 0.027 nan 8.240 nan 0.000 0.474 87 F N 2.107 121.913 119.950 -0.241 0.000 2.391 87 F HA 0.415 4.941 4.527 -0.001 0.000 0.359 87 F C 0.951 176.597 175.800 -0.257 0.000 1.122 87 F CA -0.675 57.064 58.000 -0.435 0.000 1.120 87 F CB 1.115 39.620 39.000 -0.825 0.000 1.142 87 F HN 0.371 nan 8.300 nan 0.000 0.483 88 S N 2.407 118.074 115.700 -0.055 0.000 2.454 88 S HA 0.724 5.194 4.470 -0.001 0.000 0.306 88 S C -0.003 174.713 174.600 0.194 0.000 1.100 88 S CA -0.858 57.387 58.200 0.075 0.000 1.087 88 S CB 1.452 64.640 63.200 -0.020 0.000 1.019 88 S HN 0.744 nan 8.310 nan 0.000 0.480 89 A N 4.535 127.492 122.820 0.229 0.000 2.425 89 A HA 0.549 4.868 4.320 -0.001 0.000 0.242 89 A C -2.409 175.207 177.584 0.054 0.000 1.077 89 A CA -1.180 50.997 52.037 0.233 0.000 0.781 89 A CB -0.631 18.432 19.000 0.104 0.000 1.020 89 A HN 0.488 nan 8.150 nan 0.000 0.494 90 P HA 0.011 nan 4.420 nan 0.000 0.269 90 P C 0.804 178.038 177.300 -0.110 0.000 1.211 90 P CA -0.136 62.873 63.100 -0.153 0.000 0.781 90 P CB 0.494 31.969 31.700 -0.375 0.000 0.877 91 K N 1.374 121.714 120.400 -0.100 0.000 2.001 91 K HA -0.173 4.146 4.320 -0.001 0.000 0.214 91 K C 2.102 178.657 176.600 -0.076 0.000 1.050 91 K CA 2.268 58.512 56.287 -0.073 0.000 0.934 91 K CB -1.073 31.389 32.500 -0.063 0.000 0.718 91 K HN 0.650 nan 8.250 nan 0.000 0.443 92 G N 0.165 108.911 108.800 -0.091 0.000 2.408 92 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 92 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 92 G C 1.498 176.357 174.900 -0.070 0.000 1.150 92 G CA 0.802 45.861 45.100 -0.068 0.000 0.776 92 G HN 0.212 nan 8.290 nan 0.000 0.542 93 V N 1.200 121.053 119.914 -0.102 0.000 2.287 93 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 93 V C 3.125 179.172 176.094 -0.079 0.000 1.053 93 V CA 2.291 64.535 62.300 -0.094 0.000 1.027 93 V CB -0.593 31.173 31.823 -0.095 0.000 0.646 93 V HN 0.367 nan 8.190 nan 0.000 0.447 94 S N -0.627 115.029 115.700 -0.073 0.000 2.368 94 S HA -0.201 4.269 4.470 -0.001 0.000 0.225 94 S C 1.962 176.519 174.600 -0.072 0.000 1.030 94 S CA 1.713 59.871 58.200 -0.069 0.000 0.999 94 S CB -0.380 62.790 63.200 -0.050 0.000 0.844 94 S HN 0.455 nan 8.310 nan 0.000 0.459 95 M N 1.516 121.070 119.600 -0.077 0.000 2.117 95 M HA -0.123 4.357 4.480 -0.001 0.000 0.262 95 M C 2.207 178.424 176.300 -0.138 0.000 1.065 95 M CA 1.758 56.988 55.300 -0.117 0.000 1.114 95 M CB -0.888 31.647 32.600 -0.109 0.000 1.361 95 M HN 0.282 nan 8.290 nan 0.000 0.408 96 Q N 0.165 119.942 119.800 -0.038 0.000 2.084 96 Q HA -0.058 4.282 4.340 -0.001 0.000 0.202 96 Q C 1.875 177.890 176.000 0.026 0.000 0.978 96 Q CA 2.649 58.492 55.803 0.068 0.000 0.844 96 Q CB -0.504 28.255 28.738 0.034 0.000 0.898 96 Q HN 0.542 nan 8.270 nan 0.000 0.426 97 A N -0.088 122.713 122.820 -0.032 0.000 1.873 97 A HA -0.078 4.241 4.320 -0.001 0.000 0.215 97 A C 2.005 179.575 177.584 -0.023 0.000 1.186 97 A CA 1.607 53.624 52.037 -0.033 0.000 0.616 97 A CB -0.543 18.418 19.000 -0.064 0.000 0.823 97 A HN 0.437 nan 8.150 nan 0.000 0.442 98 L N -1.063 120.133 121.223 -0.046 0.000 2.316 98 L HA 0.078 4.418 4.340 -0.001 0.000 0.207 98 L C 2.107 178.946 176.870 -0.052 0.000 1.070 98 L CA 0.116 54.935 54.840 -0.036 0.000 0.820 98 L CB -0.251 41.788 42.059 -0.034 0.000 0.992 98 L HN 0.228 nan 8.230 nan 0.000 0.466 99 I N -0.533 119.962 120.570 -0.125 0.000 2.494 99 I HA -0.107 4.062 4.170 -0.001 0.000 0.250 99 I C 2.254 178.281 176.117 -0.150 0.000 1.112 99 I CA 1.342 62.530 61.300 -0.188 0.000 1.438 99 I CB -1.127 36.669 38.000 -0.340 0.000 1.111 99 I HN 0.266 nan 8.210 nan 0.000 0.431 100 H N 0.957 120.033 119.070 0.010 0.000 2.539 100 H HA 0.277 4.832 4.556 -0.001 0.000 0.269 100 H C 1.380 176.720 175.328 0.020 0.000 0.980 100 H CA 0.479 56.537 56.048 0.018 0.000 1.152 100 H CB -0.005 29.772 29.762 0.025 0.000 1.407 100 H HN 0.391 nan 8.280 nan 0.000 0.564 101 G N 1.930 110.788 108.800 0.098 0.000 2.273 101 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.280 101 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.280 101 G C -0.221 174.720 174.900 0.069 0.000 1.047 101 G CA 0.464 45.605 45.100 0.067 0.000 0.869 101 G HN 0.417 nan 8.290 nan 0.000 0.502 102 D N 0.123 120.568 120.400 0.074 0.000 2.352 102 D HA 0.289 4.928 4.640 -0.001 0.000 0.245 102 D C 1.599 177.924 176.300 0.041 0.000 1.224 102 D CA -0.518 53.526 54.000 0.073 0.000 0.879 102 D CB 0.576 41.428 40.800 0.087 0.000 1.057 102 D HN 0.120 nan 8.370 nan 0.000 0.491 103 K N 2.057 122.483 120.400 0.044 0.000 2.283 103 K HA -0.047 4.273 4.320 -0.001 0.000 0.202 103 K C 1.670 178.289 176.600 0.032 0.000 1.048 103 K CA 0.637 56.938 56.287 0.023 0.000 0.948 103 K CB -0.280 32.233 32.500 0.021 0.000 0.742 103 K HN 0.437 nan 8.250 nan 0.000 0.458 104 T N 2.566 117.162 114.554 0.070 0.000 2.746 104 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 104 T C 1.755 176.483 174.700 0.047 0.000 1.039 104 T CA 0.863 63.022 62.100 0.099 0.000 1.142 104 T CB -0.117 68.897 68.868 0.242 0.000 0.866 104 T HN 0.136 nan 8.240 nan 0.000 0.444 105 I N 1.433 121.994 120.570 -0.015 0.000 2.439 105 I HA -0.086 4.083 4.170 -0.001 0.000 0.251 105 I C 1.887 178.005 176.117 0.002 0.000 1.139 105 I CA 1.194 62.453 61.300 -0.068 0.000 1.438 105 I CB -0.623 37.284 38.000 -0.154 0.000 1.085 105 I HN 0.133 nan 8.210 nan 0.000 0.427 106 I N 1.116 121.685 120.570 -0.001 0.000 2.179 106 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 106 I C 2.488 178.632 176.117 0.046 0.000 1.088 106 I CA 1.479 62.785 61.300 0.011 0.000 1.357 106 I CB -1.350 36.622 38.000 -0.048 0.000 1.051 106 I HN 0.341 nan 8.210 nan 0.000 0.409 107 E N 1.071 121.282 120.200 0.019 0.000 2.077 107 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 107 E C 2.316 178.927 176.600 0.019 0.000 0.989 107 E CA 1.546 57.953 56.400 0.013 0.000 0.800 107 E CB 0.021 29.728 29.700 0.013 0.000 0.746 107 E HN 0.436 nan 8.360 nan 0.000 0.452 108 A N 0.244 123.082 122.820 0.031 0.000 1.877 108 A HA -0.255 4.064 4.320 -0.001 0.000 0.216 108 A C 2.000 179.597 177.584 0.022 0.000 1.186 108 A CA 2.021 54.067 52.037 0.015 0.000 0.620 108 A CB -1.046 17.960 19.000 0.009 0.000 0.822 108 A HN 0.582 nan 8.150 nan 0.000 0.443 109 H N 0.103 119.166 119.070 -0.010 0.000 2.352 109 H HA -0.117 4.438 4.556 -0.001 0.000 0.299 109 H C 1.898 177.266 175.328 0.068 0.000 1.097 109 H CA 2.084 58.168 56.048 0.060 0.000 1.311 109 H CB -0.114 29.704 29.762 0.094 0.000 1.377 109 H HN 0.598 nan 8.280 nan 0.000 0.504 110 E N 0.526 120.681 120.200 -0.075 0.000 2.110 110 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 110 E C 2.157 178.674 176.600 -0.139 0.000 0.988 110 E CA 1.012 57.325 56.400 -0.145 0.000 0.804 110 E CB -0.018 29.650 29.700 -0.053 0.000 0.745 110 E HN 0.567 nan 8.360 nan 0.000 0.458 111 K N 0.713 121.059 120.400 -0.091 0.000 2.097 111 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 111 K C 2.227 178.757 176.600 -0.116 0.000 1.049 111 K CA 1.033 57.270 56.287 -0.083 0.000 0.933 111 K CB -0.110 32.357 32.500 -0.056 0.000 0.717 111 K HN 0.036 nan 8.250 nan 0.000 0.442 112 A N 1.030 123.765 122.820 -0.141 0.000 1.898 112 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 112 A C 2.365 179.855 177.584 -0.157 0.000 1.181 112 A CA 1.283 53.222 52.037 -0.164 0.000 0.620 112 A CB -0.622 18.192 19.000 -0.310 0.000 0.819 112 A HN 0.056 nan 8.150 nan 0.000 0.442 113 V N -0.001 119.763 119.914 -0.250 0.000 2.287 113 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 113 V C 3.076 178.955 176.094 -0.358 0.000 1.053 113 V CA 2.031 64.012 62.300 -0.532 0.000 1.027 113 V CB -1.308 30.215 31.823 -0.500 0.000 0.646 113 V HN 0.617 nan 8.190 nan 0.000 0.447 114 A N -0.034 122.664 122.820 -0.204 0.000 1.908 114 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 114 A C 2.435 179.963 177.584 -0.094 0.000 1.181 114 A CA 2.264 54.233 52.037 -0.114 0.000 0.627 114 A CB -0.834 18.123 19.000 -0.072 0.000 0.818 114 A HN 0.594 nan 8.150 nan 0.000 0.445 115 A N -0.160 122.596 122.820 -0.106 0.000 1.877 115 A HA 0.129 4.449 4.320 -0.001 0.000 0.216 115 A C 2.523 180.059 177.584 -0.080 0.000 1.186 115 A CA 2.235 54.225 52.037 -0.078 0.000 0.620 115 A CB -1.063 17.889 19.000 -0.079 0.000 0.822 115 A HN 1.110 nan 8.150 nan 0.000 0.443 116 A N -0.687 122.046 122.820 -0.146 0.000 1.933 116 A HA 0.015 4.335 4.320 -0.001 0.000 0.218 116 A C 2.227 179.797 177.584 -0.023 0.000 1.175 116 A CA 1.727 53.697 52.037 -0.111 0.000 0.628 116 A CB -0.901 17.936 19.000 -0.272 0.000 0.814 116 A HN 0.384 nan 8.150 nan 0.000 0.444 117 V N -0.172 119.709 119.914 -0.055 0.000 2.343 117 V HA -0.285 3.835 4.120 -0.001 0.000 0.247 117 V C 2.610 178.731 176.094 0.045 0.000 1.051 117 V CA 2.279 64.600 62.300 0.036 0.000 1.036 117 V CB -0.794 31.051 31.823 0.036 0.000 0.654 117 V HN 0.543 nan 8.190 nan 0.000 0.451 118 R N -0.378 120.134 120.500 0.019 0.000 2.094 118 R HA -0.202 4.138 4.340 -0.001 0.000 0.239 118 R C 2.454 178.779 176.300 0.043 0.000 1.137 118 R CA 1.881 57.998 56.100 0.029 0.000 0.943 118 R CB -0.342 29.965 30.300 0.013 0.000 0.850 118 R HN 0.477 nan 8.270 nan 0.000 0.433 119 E N 0.062 120.286 120.200 0.040 0.000 2.085 119 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 119 E C 1.920 178.574 176.600 0.091 0.000 0.994 119 E CA 1.391 57.833 56.400 0.071 0.000 0.801 119 E CB -0.243 29.489 29.700 0.053 0.000 0.743 119 E HN 0.383 nan 8.360 nan 0.000 0.453 120 A N 1.308 124.180 122.820 0.086 0.000 1.978 120 A HA -0.213 4.107 4.320 -0.001 0.000 0.220 120 A C 1.983 179.609 177.584 0.070 0.000 1.170 120 A CA 1.477 53.567 52.037 0.088 0.000 0.636 120 A CB -0.438 18.622 19.000 0.101 0.000 0.810 120 A HN 0.225 nan 8.150 nan 0.000 0.448 121 E N -0.212 120.029 120.200 0.069 0.000 2.204 121 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 121 E C 1.730 178.359 176.600 0.049 0.000 0.989 121 E CA 0.983 57.420 56.400 0.062 0.000 0.824 121 E CB -0.130 29.609 29.700 0.063 0.000 0.756 121 E HN 0.607 nan 8.360 nan 0.000 0.477 122 K N 0.342 120.772 120.400 0.051 0.000 2.360 122 K HA -0.077 4.242 4.320 -0.001 0.000 0.201 122 K C 1.650 178.269 176.600 0.032 0.000 1.046 122 K CA 0.659 56.971 56.287 0.041 0.000 0.945 122 K CB 0.080 32.611 32.500 0.051 0.000 0.750 122 K HN 0.157 nan 8.250 nan 0.000 0.464 123 L N 0.238 121.482 121.223 0.035 0.000 2.607 123 L HA 0.197 4.537 4.340 -0.001 0.000 0.228 123 L C 0.617 177.493 176.870 0.010 0.000 1.123 123 L CA -0.617 54.235 54.840 0.019 0.000 0.890 123 L CB 0.116 42.188 42.059 0.021 0.000 1.103 123 L HN -0.034 nan 8.230 nan 0.000 0.468 124 A N 0.936 123.768 122.820 0.020 0.000 2.488 124 A HA 0.426 4.745 4.320 -0.001 0.000 0.249 124 A C -0.048 177.544 177.584 0.013 0.000 1.083 124 A CA 0.402 52.453 52.037 0.023 0.000 0.768 124 A CB 0.270 19.294 19.000 0.039 0.000 1.017 124 A HN 0.397 nan 8.150 nan 0.000 0.496 125 Q N -0.284 119.524 119.800 0.013 0.000 2.462 125 Q HA 0.679 5.019 4.340 -0.001 0.000 0.285 125 Q C -1.007 175.002 176.000 0.016 0.000 1.035 125 Q CA -0.709 55.098 55.803 0.008 0.000 0.799 125 Q CB 2.600 31.339 28.738 0.002 0.000 1.452 125 Q HN 1.065 nan 8.270 nan 0.000 0.404 126 A N 1.299 124.124 122.820 0.009 0.000 2.539 126 A HA 0.710 5.029 4.320 -0.001 0.000 0.296 126 A C -1.236 176.354 177.584 0.010 0.000 1.073 126 A CA -0.736 51.310 52.037 0.015 0.000 0.700 126 A CB 1.512 20.517 19.000 0.008 0.000 1.296 126 A HN 0.650 nan 8.150 nan 0.000 0.405 127 R N 0.473 120.983 120.500 0.016 0.000 2.441 127 R HA 0.592 4.931 4.340 -0.001 0.000 0.284 127 R C -0.042 176.264 176.300 0.009 0.000 1.070 127 R CA 0.298 56.406 56.100 0.013 0.000 1.047 127 R CB 1.153 31.465 30.300 0.019 0.000 1.016 127 R HN 0.884 nan 8.270 nan 0.000 0.477 128 T N -2.470 112.087 114.554 0.005 0.000 2.883 128 T HA 0.610 4.959 4.350 -0.001 0.000 0.296 128 T C -0.234 174.469 174.700 0.004 0.000 1.117 128 T CA -0.901 61.201 62.100 0.002 0.000 1.006 128 T CB 2.017 70.882 68.868 -0.006 0.000 1.191 128 T HN 0.597 nan 8.240 nan 0.000 0.508 129 T N -0.069 114.488 114.554 0.003 0.000 2.833 129 T HA 0.846 5.195 4.350 -0.001 0.000 0.297 129 T C 0.120 174.821 174.700 0.001 0.000 1.015 129 T CA -0.476 61.626 62.100 0.004 0.000 0.963 129 T CB 0.482 69.355 68.868 0.008 0.000 0.955 129 T HN 1.123 nan 8.240 nan 0.000 0.449 134 S N 1.041 116.744 115.700 0.005 0.000 2.505 134 S HA 0.677 5.146 4.470 -0.001 0.000 0.276 134 S C 0.189 174.791 174.600 0.003 0.000 1.274 134 S CA -0.238 57.966 58.200 0.006 0.000 1.053 134 S CB 0.347 63.552 63.200 0.008 0.000 0.919 134 S HN 1.330 nan 8.310 nan 0.000 0.490 135 V N 3.579 123.494 119.914 0.002 0.000 2.577 135 V HA 0.455 4.575 4.120 -0.001 0.000 0.303 135 V C 0.078 176.172 176.094 -0.001 0.000 1.042 135 V CA -0.736 61.564 62.300 -0.000 0.000 0.872 135 V CB 1.786 33.607 31.823 -0.003 0.000 0.998 135 V HN 0.822 nan 8.190 nan 0.000 0.423 136 T N 4.782 119.335 114.554 -0.001 0.000 2.743 136 T HA 0.319 4.668 4.350 -0.001 0.000 0.293 136 T C -0.238 174.459 174.700 -0.005 0.000 0.945 136 T CA 0.005 62.104 62.100 -0.001 0.000 1.030 136 T CB 0.790 69.657 68.868 -0.001 0.000 0.912 136 T HN 0.743 nan 8.240 nan 0.000 0.483 137 Q N 3.672 123.468 119.800 -0.007 0.000 2.290 137 Q HA 0.235 4.575 4.340 -0.001 0.000 0.259 137 Q C -0.617 175.376 176.000 -0.012 0.000 0.941 137 Q CA -0.887 54.908 55.803 -0.013 0.000 0.912 137 Q CB 0.634 29.360 28.738 -0.019 0.000 1.244 137 Q HN 0.425 nan 8.270 nan 0.000 0.441 138 N N 2.544 121.237 118.700 -0.012 0.000 2.420 138 N HA 0.020 4.759 4.740 -0.001 0.000 0.262 138 N C 0.380 175.880 175.510 -0.016 0.000 1.144 138 N CA 0.355 53.400 53.050 -0.010 0.000 0.952 138 N CB 1.465 39.947 38.487 -0.007 0.000 1.081 138 N HN 0.737 nan 8.380 nan 0.000 0.480 139 T N -1.904 112.641 114.554 -0.015 0.000 3.015 139 T HA 0.048 4.398 4.350 -0.001 0.000 0.250 139 T C 0.792 175.479 174.700 -0.020 0.000 1.057 139 T CA -0.257 61.825 62.100 -0.030 0.000 1.066 139 T CB 0.112 68.956 68.868 -0.040 0.000 0.959 139 T HN 0.511 nan 8.240 nan 0.000 0.488 140 N N 2.714 121.414 118.700 -0.000 0.000 2.708 140 N HA -0.181 4.559 4.740 -0.001 0.000 0.249 140 N C -0.857 174.667 175.510 0.023 0.000 1.097 140 N CA 1.225 54.283 53.050 0.012 0.000 0.710 140 N CB -1.535 36.956 38.487 0.007 0.000 1.032 140 N HN 0.997 nan 8.380 nan 0.000 0.551 141 N N -0.825 117.894 118.700 0.032 0.000 2.369 141 N HA 0.637 5.377 4.740 -0.001 0.000 0.287 141 N C -1.171 174.406 175.510 0.112 0.000 1.067 141 N CA -0.865 52.222 53.050 0.062 0.000 0.888 141 N CB 1.355 39.861 38.487 0.032 0.000 1.616 141 N HN 0.023 nan 8.380 nan 0.000 0.482 142 L N 1.096 122.405 121.223 0.144 0.000 2.333 142 L HA 0.716 5.055 4.340 -0.001 0.000 0.263 142 L C -0.837 176.168 176.870 0.226 0.000 1.014 142 L CA -1.506 53.443 54.840 0.182 0.000 0.820 142 L CB 2.329 44.478 42.059 0.150 0.000 1.352 142 L HN 0.378 nan 8.230 nan 0.000 0.421 143 V N 2.320 122.384 119.914 0.250 0.000 2.357 143 V HA 0.470 4.589 4.120 -0.001 0.000 0.284 143 V C -0.380 175.917 176.094 0.339 0.000 1.018 143 V CA -0.544 61.917 62.300 0.269 0.000 0.841 143 V CB 1.788 33.723 31.823 0.187 0.000 0.991 143 V HN 0.400 nan 8.190 nan 0.000 0.437 144 V N 3.755 123.911 119.914 0.404 0.000 2.531 144 V HA 0.818 4.938 4.120 -0.001 0.000 0.301 144 V C 0.121 176.464 176.094 0.415 0.000 1.034 144 V CA -0.658 61.871 62.300 0.381 0.000 0.865 144 V CB 1.924 33.902 31.823 0.258 0.000 0.995 144 V HN 0.927 nan 8.190 nan 0.000 0.424 145 A N 3.030 126.058 122.820 0.346 0.000 2.287 145 A HA 0.809 5.128 4.320 -0.001 0.000 0.317 145 A C 0.205 177.738 177.584 -0.084 0.000 1.220 145 A CA -0.392 51.583 52.037 -0.102 0.000 0.835 145 A CB 0.955 19.863 19.000 -0.153 0.000 1.180 145 A HN 0.973 nan 8.150 nan 0.000 0.500 146 T N -0.463 113.895 114.554 -0.327 0.000 2.867 146 T HA 0.762 5.112 4.350 -0.001 0.000 0.282 146 T C -0.758 173.633 174.700 -0.516 0.000 1.000 146 T CA -0.397 61.599 62.100 -0.174 0.000 1.042 146 T CB 0.491 69.321 68.868 -0.063 0.000 0.973 146 T HN 0.297 nan 8.240 nan 0.000 0.465 147 F N 1.137 121.028 119.950 -0.097 0.000 2.539 147 F HA 0.497 5.024 4.527 -0.001 0.000 0.328 147 F C 0.474 176.211 175.800 -0.105 0.000 1.148 147 F CA -1.175 56.731 58.000 -0.157 0.000 0.940 147 F CB 2.047 40.850 39.000 -0.328 0.000 1.194 147 F HN 0.534 nan 8.300 nan 0.000 0.438 148 R N 3.034 123.625 120.500 0.153 0.000 2.308 148 R HA 0.371 4.711 4.340 -0.001 0.000 0.305 148 R C -1.147 175.326 176.300 0.288 0.000 1.053 148 R CA -0.357 55.824 56.100 0.134 0.000 0.957 148 R CB 0.522 30.848 30.300 0.044 0.000 1.022 148 R HN 0.767 nan 8.270 nan 0.000 0.461 149 H N 2.788 121.825 119.070 -0.055 0.000 2.481 149 H HA 0.184 4.740 4.556 -0.001 0.000 0.333 149 H C -0.735 174.475 175.328 -0.196 0.000 1.066 149 H CA -0.799 55.155 56.048 -0.157 0.000 1.209 149 H CB 1.752 31.299 29.762 -0.358 0.000 1.445 149 H HN 0.504 nan 8.280 nan 0.000 0.488 150 E N 3.058 123.341 120.200 0.137 0.000 2.256 150 E HA 0.129 4.479 4.350 -0.001 0.000 0.243 150 E C -0.652 175.981 176.600 0.056 0.000 0.925 150 E CA -0.519 55.930 56.400 0.082 0.000 0.748 150 E CB 1.087 30.887 29.700 0.167 0.000 1.206 150 E HN 0.489 nan 8.360 nan 0.000 0.428 151 T N 1.930 116.513 114.554 0.048 0.000 3.185 151 T HA 0.135 4.484 4.350 -0.001 0.000 0.287 151 T C 0.861 175.574 174.700 0.023 0.000 1.051 151 T CA -0.138 61.990 62.100 0.045 0.000 1.051 151 T CB 0.224 69.144 68.868 0.086 0.000 1.034 151 T HN 0.454 nan 8.240 nan 0.000 0.685 152 S N 4.126 119.834 115.700 0.013 0.000 3.513 152 S HA 0.235 4.705 4.470 -0.001 0.000 0.209 152 S C 0.835 175.430 174.600 -0.009 0.000 1.446 152 S CA -0.886 57.313 58.200 -0.000 0.000 1.150 152 S CB -0.220 62.985 63.200 0.008 0.000 1.266 152 S HN 0.692 nan 8.310 nan 0.000 0.502 153 R N -0.388 120.106 120.500 -0.010 0.000 2.404 153 R HA 0.729 5.069 4.340 -0.001 0.000 0.291 153 R C 0.803 177.090 176.300 -0.022 0.000 1.025 153 R CA -0.049 56.043 56.100 -0.014 0.000 0.991 153 R CB 0.870 31.164 30.300 -0.009 0.000 1.053 153 R HN 0.048 nan 8.270 nan 0.000 0.479 154 A N 3.759 126.565 122.820 -0.023 0.000 1.978 154 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 154 A C 1.059 178.627 177.584 -0.027 0.000 1.170 154 A CA 0.694 52.713 52.037 -0.029 0.000 0.636 154 A CB -0.190 18.797 19.000 -0.022 0.000 0.810 154 A HN 0.623 nan 8.150 nan 0.000 0.448 155 L N 1.252 122.463 121.223 -0.020 0.000 2.328 155 L HA 0.252 4.591 4.340 -0.001 0.000 0.280 155 L C -0.916 175.945 176.870 -0.017 0.000 1.111 155 L CA 0.534 55.364 54.840 -0.017 0.000 0.909 155 L CB -0.943 41.108 42.059 -0.013 0.000 1.277 155 L HN 0.471 nan 8.230 nan 0.000 0.433 156 D N 3.052 123.440 120.400 -0.021 0.000 3.061 156 D HA -0.100 4.539 4.640 -0.001 0.000 0.252 156 D C -2.415 173.876 176.300 -0.015 0.000 1.080 156 D CA -0.017 53.972 54.000 -0.019 0.000 0.871 156 D CB -0.153 40.638 40.800 -0.015 0.000 1.018 156 D HN 0.289 nan 8.370 nan 0.000 0.425 157 P HA 0.182 nan 4.420 nan 0.000 0.266 157 P C -0.629 176.669 177.300 -0.003 0.000 1.195 157 P CA 0.293 63.381 63.100 -0.020 0.000 0.768 157 P CB 0.563 32.235 31.700 -0.047 0.000 0.838 158 D N 2.913 123.330 120.400 0.029 0.000 2.476 158 D HA 0.240 4.880 4.640 -0.001 0.000 0.251 158 D C -1.578 174.785 176.300 0.104 0.000 1.291 158 D CA -0.503 53.544 54.000 0.078 0.000 0.939 158 D CB 0.740 41.615 40.800 0.124 0.000 1.221 158 D HN 0.066 nan 8.370 nan 0.000 0.567 159 L N 6.544 127.780 121.223 0.021 0.000 2.264 159 L HA 0.487 4.827 4.340 -0.001 0.000 0.289 159 L C -0.832 175.993 176.870 -0.075 0.000 1.044 159 L CA -0.025 54.754 54.840 -0.103 0.000 0.807 159 L CB 0.748 42.668 42.059 -0.231 0.000 1.192 159 L HN 0.467 nan 8.230 nan 0.000 0.425 160 H N 1.297 120.295 119.070 -0.119 0.000 3.017 160 H HA 0.574 5.130 4.556 -0.001 0.000 0.346 160 H C -1.474 173.906 175.328 0.086 0.000 1.286 160 H CA -0.918 55.108 56.048 -0.036 0.000 1.120 160 H CB 1.464 31.187 29.762 -0.066 0.000 1.860 160 H HN 0.436 nan 8.280 nan 0.000 0.542 161 T N 1.865 116.577 114.554 0.263 0.000 2.848 161 T HA 0.224 4.573 4.350 -0.001 0.000 0.285 161 T C -0.604 174.160 174.700 0.106 0.000 0.995 161 T CA -0.672 61.536 62.100 0.180 0.000 0.970 161 T CB 0.803 69.813 68.868 0.236 0.000 0.976 161 T HN 0.469 nan 8.240 nan 0.000 0.441 162 H N 1.950 121.094 119.070 0.124 0.000 2.782 162 H HA 0.455 5.011 4.556 -0.001 0.000 0.285 162 H C -0.027 175.455 175.328 0.256 0.000 1.093 162 H CA -0.400 55.748 56.048 0.165 0.000 1.410 162 H CB 0.845 30.652 29.762 0.075 0.000 1.439 162 H HN 0.666 nan 8.280 nan 0.000 0.469 163 A N 5.489 128.519 122.820 0.350 0.000 2.444 163 A HA 0.175 4.495 4.320 -0.001 0.000 0.332 163 A C -0.560 177.239 177.584 0.359 0.000 1.430 163 A CA -0.579 51.659 52.037 0.336 0.000 0.975 163 A CB -0.476 18.732 19.000 0.346 0.000 1.147 163 A HN 0.594 nan 8.150 nan 0.000 0.524 164 F N 4.078 124.217 119.950 0.315 0.000 2.404 164 F HA 0.392 4.918 4.527 -0.001 0.000 0.359 164 F C 0.053 176.038 175.800 0.308 0.000 1.134 164 F CA -0.140 58.057 58.000 0.328 0.000 1.160 164 F CB 0.884 40.153 39.000 0.448 0.000 1.186 164 F HN 0.269 nan 8.300 nan 0.000 0.526 165 V N 7.865 127.664 119.914 -0.192 0.000 2.389 165 V HA 0.086 4.206 4.120 -0.001 0.000 0.264 165 V C 0.653 176.625 176.094 -0.203 0.000 1.049 165 V CA -0.727 61.545 62.300 -0.048 0.000 0.932 165 V CB 0.404 32.258 31.823 0.052 0.000 1.011 165 V HN 0.622 nan 8.190 nan 0.000 0.475 166 M N 3.701 123.353 119.600 0.087 0.000 2.252 166 M HA 0.081 4.560 4.480 -0.001 0.000 0.333 166 M C 0.774 177.128 176.300 0.091 0.000 1.111 166 M CA 0.150 55.530 55.300 0.134 0.000 1.140 166 M CB -0.493 32.233 32.600 0.210 0.000 1.538 166 M HN 0.619 nan 8.290 nan 0.000 0.448 167 N N 4.529 123.262 118.700 0.054 0.000 3.178 167 N HA 0.284 5.023 4.740 -0.001 0.000 0.300 167 N C -1.209 174.374 175.510 0.121 0.000 1.242 167 N CA -0.027 53.077 53.050 0.090 0.000 1.192 167 N CB -0.296 38.189 38.487 -0.002 0.000 1.463 167 N HN 0.646 nan 8.380 nan 0.000 0.539 168 M N -1.365 118.339 119.600 0.172 0.000 2.603 168 M HA 0.458 4.938 4.480 -0.001 0.000 0.275 168 M C -1.480 175.013 176.300 0.322 0.000 1.226 168 M CA -0.805 54.640 55.300 0.242 0.000 0.870 168 M CB 2.082 34.812 32.600 0.216 0.000 1.716 168 M HN -0.043 nan 8.290 nan 0.000 0.482 169 T N 0.397 115.173 114.554 0.369 0.000 2.942 169 T HA 0.268 4.618 4.350 -0.001 0.000 0.327 169 T C -2.084 172.603 174.700 -0.022 0.000 1.360 169 T CA -0.461 61.782 62.100 0.239 0.000 1.055 169 T CB 2.427 71.359 68.868 0.107 0.000 1.261 169 T HN 0.904 nan 8.240 nan 0.000 0.485 170 Q N 3.863 123.363 119.800 -0.501 0.000 2.294 170 Q HA 0.410 4.749 4.340 -0.001 0.000 0.257 170 Q C 0.084 175.819 176.000 -0.442 0.000 0.955 170 Q CA -0.547 54.676 55.803 -0.966 0.000 0.936 170 Q CB 0.630 28.514 28.738 -1.423 0.000 1.188 170 Q HN 0.524 nan 8.270 nan 0.000 0.420 171 R N 2.186 122.483 120.500 -0.337 0.000 2.652 171 R HA 0.012 4.351 4.340 -0.001 0.000 0.271 171 R C 0.955 177.148 176.300 -0.178 0.000 1.129 171 R CA -0.275 55.714 56.100 -0.186 0.000 1.200 171 R CB 0.415 30.644 30.300 -0.118 0.000 1.146 171 R HN 0.790 nan 8.270 nan 0.000 0.581 172 E N 0.943 121.074 120.200 -0.114 0.000 2.118 172 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 172 E C 0.736 177.281 176.600 -0.092 0.000 0.992 172 E CA 1.804 58.148 56.400 -0.092 0.000 0.804 172 E CB 0.051 29.715 29.700 -0.061 0.000 0.741 172 E HN 0.564 nan 8.360 nan 0.000 0.458 173 D N -1.388 118.960 120.400 -0.087 0.000 2.352 173 D HA 0.009 4.648 4.640 -0.001 0.000 0.232 173 D C 1.225 177.471 176.300 -0.091 0.000 1.055 173 D CA 0.835 54.793 54.000 -0.071 0.000 0.891 173 D CB 0.108 40.880 40.800 -0.048 0.000 0.897 173 D HN 0.333 nan 8.370 nan 0.000 0.529 174 G N -0.434 108.276 108.800 -0.150 0.000 2.176 174 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.253 174 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.253 174 G C 0.127 174.878 174.900 -0.248 0.000 0.979 174 G CA -0.075 44.909 45.100 -0.194 0.000 0.641 174 G HN 0.396 nan 8.290 nan 0.000 0.530 175 Q N -0.527 119.161 119.800 -0.187 0.000 2.288 175 Q HA 0.405 4.745 4.340 -0.001 0.000 0.254 175 Q C -0.256 175.638 176.000 -0.176 0.000 0.932 175 Q CA -0.324 55.416 55.803 -0.104 0.000 0.902 175 Q CB 0.700 29.426 28.738 -0.021 0.000 1.203 175 Q HN 0.436 nan 8.270 nan 0.000 0.415 176 W N 3.108 124.414 121.300 0.011 0.000 2.311 176 W HA 0.273 4.932 4.660 -0.001 0.000 0.310 176 W C 0.660 177.190 176.519 0.017 0.000 1.274 176 W CA -0.247 57.105 57.345 0.012 0.000 1.215 176 W CB 0.785 30.249 29.460 0.006 0.000 1.227 176 W HN 0.173 nan 8.180 nan 0.000 0.523 177 R N 1.873 122.508 120.500 0.224 0.000 2.836 177 R HA 0.681 5.020 4.340 -0.001 0.000 0.269 177 R C -0.412 175.976 176.300 0.148 0.000 1.010 177 R CA -1.370 54.818 56.100 0.146 0.000 0.930 177 R CB 1.063 31.409 30.300 0.077 0.000 1.218 177 R HN 0.522 nan 8.270 nan 0.000 0.473 178 A N 1.361 124.245 122.820 0.107 0.000 2.483 178 A HA 0.188 4.508 4.320 -0.001 0.000 0.238 178 A C -0.002 177.643 177.584 0.103 0.000 1.070 178 A CA -0.253 51.844 52.037 0.100 0.000 0.770 178 A CB 0.023 19.064 19.000 0.068 0.000 1.008 178 A HN 0.531 nan 8.150 nan 0.000 0.497 179 L N 1.338 122.636 121.223 0.125 0.000 2.456 179 L HA 0.243 4.583 4.340 -0.001 0.000 0.272 179 L C 0.717 177.637 176.870 0.084 0.000 1.189 179 L CA 0.430 55.336 54.840 0.109 0.000 0.846 179 L CB 0.449 42.592 42.059 0.141 0.000 1.111 179 L HN 0.666 nan 8.230 nan 0.000 0.475 180 K N 3.485 123.914 120.400 0.047 0.000 2.250 180 K HA 0.117 4.436 4.320 -0.001 0.000 0.280 180 K C 0.562 177.158 176.600 -0.006 0.000 1.098 180 K CA -0.254 56.050 56.287 0.028 0.000 0.916 180 K CB 0.216 32.726 32.500 0.018 0.000 1.209 180 K HN 0.821 nan 8.250 nan 0.000 0.461 181 N N 2.964 121.650 118.700 -0.024 0.000 2.521 181 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 181 N C 0.056 175.491 175.510 -0.125 0.000 1.146 181 N CA 0.682 53.646 53.050 -0.143 0.000 0.893 181 N CB 0.233 38.554 38.487 -0.277 0.000 0.975 181 N HN 0.545 nan 8.380 nan 0.000 0.451 182 D N 0.926 121.290 120.400 -0.059 0.000 2.126 182 D HA -0.184 4.455 4.640 -0.001 0.000 0.190 182 D C 1.664 177.933 176.300 -0.053 0.000 1.001 182 D CA 1.516 55.489 54.000 -0.046 0.000 0.841 182 D CB -0.017 40.770 40.800 -0.022 0.000 0.949 182 D HN 0.253 nan 8.370 nan 0.000 0.446 183 E N 0.247 120.420 120.200 -0.046 0.000 2.077 183 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 183 E C 2.308 178.882 176.600 -0.042 0.000 0.989 183 E CA 0.218 56.596 56.400 -0.035 0.000 0.800 183 E CB -0.478 29.209 29.700 -0.023 0.000 0.746 183 E HN 0.346 nan 8.360 nan 0.000 0.452 184 L N 0.280 121.457 121.223 -0.077 0.000 1.989 184 L HA -0.227 4.113 4.340 -0.001 0.000 0.211 184 L C 2.382 179.188 176.870 -0.107 0.000 1.071 184 L CA 1.220 56.000 54.840 -0.101 0.000 0.749 184 L CB -0.143 41.795 42.059 -0.202 0.000 0.890 184 L HN 0.142 nan 8.230 nan 0.000 0.431 185 M N 0.146 119.662 119.600 -0.140 0.000 2.149 185 M HA -0.206 4.274 4.480 -0.001 0.000 0.261 185 M C 2.167 178.436 176.300 -0.052 0.000 1.064 185 M CA 1.794 57.029 55.300 -0.109 0.000 1.102 185 M CB -1.207 31.332 32.600 -0.102 0.000 1.369 185 M HN 0.413 nan 8.290 nan 0.000 0.408 186 R N -0.902 119.576 120.500 -0.036 0.000 2.313 186 R HA 0.088 4.427 4.340 -0.001 0.000 0.199 186 R C 0.629 176.932 176.300 0.006 0.000 0.958 186 R CA 0.502 56.593 56.100 -0.015 0.000 1.047 186 R CB -0.449 29.842 30.300 -0.015 0.000 0.955 186 R HN 0.330 nan 8.270 nan 0.000 0.481 187 N N 1.368 120.078 118.700 0.018 0.000 2.275 187 N HA 0.026 4.766 4.740 -0.001 0.000 0.236 187 N C 0.424 175.987 175.510 0.088 0.000 1.154 187 N CA -0.033 53.064 53.050 0.078 0.000 0.866 187 N CB 0.817 39.374 38.487 0.118 0.000 1.093 187 N HN 0.310 nan 8.380 nan 0.000 0.515 188 K N 1.064 121.484 120.400 0.034 0.000 2.032 188 K HA -0.069 4.250 4.320 -0.001 0.000 0.209 188 K C 2.041 178.666 176.600 0.042 0.000 1.048 188 K CA 1.085 57.378 56.287 0.011 0.000 0.927 188 K CB 0.101 32.588 32.500 -0.022 0.000 0.712 188 K HN 0.091 nan 8.250 nan 0.000 0.441 189 M N 0.018 119.655 119.600 0.063 0.000 2.117 189 M HA -0.220 4.260 4.480 -0.001 0.000 0.262 189 M C 2.133 178.507 176.300 0.124 0.000 1.065 189 M CA 2.093 57.441 55.300 0.080 0.000 1.114 189 M CB -0.308 32.336 32.600 0.073 0.000 1.361 189 M HN 0.343 nan 8.290 nan 0.000 0.408 190 H N 0.525 119.626 119.070 0.050 0.000 2.321 190 H HA -0.122 4.434 4.556 -0.001 0.000 0.300 190 H C 1.685 177.072 175.328 0.099 0.000 1.087 190 H CA 2.384 58.469 56.048 0.063 0.000 1.319 190 H CB -0.444 29.344 29.762 0.044 0.000 1.379 190 H HN 0.444 nan 8.280 nan 0.000 0.501 191 L N -0.581 120.616 121.223 -0.043 0.000 2.093 191 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 191 L C 2.853 179.828 176.870 0.175 0.000 1.085 191 L CA 1.032 55.869 54.840 -0.004 0.000 0.755 191 L CB -0.772 41.362 42.059 0.124 0.000 0.904 191 L HN 0.504 nan 8.230 nan 0.000 0.435 192 G N -0.375 108.520 108.800 0.158 0.000 2.418 192 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 192 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 192 G C 1.165 176.214 174.900 0.250 0.000 1.158 192 G CA 0.800 46.040 45.100 0.233 0.000 0.771 192 G HN 0.282 nan 8.290 nan 0.000 0.545 193 D N 0.053 120.533 120.400 0.134 0.000 2.183 193 D HA -0.044 4.596 4.640 -0.001 0.000 0.203 193 D C 2.756 179.091 176.300 0.058 0.000 0.969 193 D CA 0.345 54.409 54.000 0.107 0.000 0.842 193 D CB -0.142 40.713 40.800 0.091 0.000 0.957 193 D HN 0.196 nan 8.370 nan 0.000 0.484 194 V N 0.797 120.698 119.914 -0.021 0.000 2.295 194 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 194 V C 2.225 178.327 176.094 0.013 0.000 1.049 194 V CA 1.480 63.748 62.300 -0.052 0.000 1.024 194 V CB -0.677 31.059 31.823 -0.144 0.000 0.648 194 V HN 0.195 nan 8.190 nan 0.000 0.447 195 Y N 1.377 121.659 120.300 -0.029 0.000 2.097 195 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 195 Y C 2.658 178.590 175.900 0.053 0.000 1.152 195 Y CA 2.412 60.481 58.100 -0.051 0.000 1.136 195 Y CB -0.362 38.119 38.460 0.036 0.000 0.975 195 Y HN 0.150 nan 8.280 nan 0.000 0.498 196 K N 0.004 120.435 120.400 0.051 0.000 2.009 196 K HA -0.281 4.038 4.320 -0.001 0.000 0.210 196 K C 2.111 178.714 176.600 0.004 0.000 1.049 196 K CA 2.258 58.587 56.287 0.069 0.000 0.929 196 K CB -0.260 32.380 32.500 0.233 0.000 0.714 196 K HN 0.529 nan 8.250 nan 0.000 0.440 197 Q N 0.033 119.827 119.800 -0.009 0.000 2.084 197 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 197 Q C 2.026 177.951 176.000 -0.126 0.000 0.978 197 Q CA 1.709 57.478 55.803 -0.057 0.000 0.844 197 Q CB -0.027 28.698 28.738 -0.021 0.000 0.898 197 Q HN 0.312 nan 8.270 nan 0.000 0.426 198 E N 0.613 120.734 120.200 -0.131 0.000 2.106 198 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 198 E C 1.648 178.136 176.600 -0.187 0.000 0.984 198 E CA 0.502 56.816 56.400 -0.143 0.000 0.806 198 E CB -0.103 29.520 29.700 -0.129 0.000 0.750 198 E HN 0.203 nan 8.360 nan 0.000 0.458 199 L N 0.258 121.319 121.223 -0.269 0.000 2.017 199 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 199 L C 2.141 178.871 176.870 -0.233 0.000 1.073 199 L CA 2.290 56.990 54.840 -0.234 0.000 0.745 199 L CB -1.092 40.794 42.059 -0.288 0.000 0.894 199 L HN 0.159 nan 8.230 nan 0.000 0.432 200 A N -0.539 122.000 122.820 -0.469 0.000 1.908 200 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 200 A C 2.288 179.682 177.584 -0.316 0.000 1.181 200 A CA 2.025 53.609 52.037 -0.754 0.000 0.627 200 A CB -0.917 17.471 19.000 -1.020 0.000 0.818 200 A HN 0.517 nan 8.150 nan 0.000 0.445 201 L N -0.700 120.401 121.223 -0.204 0.000 2.046 201 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 201 L C 2.718 179.544 176.870 -0.073 0.000 1.077 201 L CA 1.346 56.121 54.840 -0.109 0.000 0.747 201 L CB -0.558 41.450 42.059 -0.086 0.000 0.896 201 L HN 0.369 nan 8.230 nan 0.000 0.432 202 E N 0.231 120.386 120.200 -0.076 0.000 2.072 202 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 202 E C 2.362 178.974 176.600 0.020 0.000 0.985 202 E CA 1.113 57.495 56.400 -0.030 0.000 0.801 202 E CB -0.241 29.437 29.700 -0.036 0.000 0.750 202 E HN 0.487 nan 8.360 nan 0.000 0.452 203 L N 0.696 121.923 121.223 0.008 0.000 2.046 203 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 203 L C 2.539 179.510 176.870 0.167 0.000 1.077 203 L CA 1.373 56.283 54.840 0.118 0.000 0.747 203 L CB -0.695 41.375 42.059 0.019 0.000 0.896 203 L HN 0.107 nan 8.230 nan 0.000 0.432 204 T N -0.640 113.939 114.554 0.043 0.000 2.746 204 T HA -0.229 4.120 4.350 -0.001 0.000 0.267 204 T C 1.918 176.635 174.700 0.029 0.000 1.039 204 T CA 1.390 63.513 62.100 0.038 0.000 1.142 204 T CB -0.104 68.768 68.868 0.006 0.000 0.866 204 T HN 0.251 nan 8.240 nan 0.000 0.444 205 K N 1.168 121.579 120.400 0.018 0.000 2.097 205 K HA 0.003 4.323 4.320 -0.001 0.000 0.206 205 K C 2.281 178.887 176.600 0.010 0.000 1.049 205 K CA 1.217 57.509 56.287 0.008 0.000 0.933 205 K CB -0.252 32.249 32.500 0.002 0.000 0.717 205 K HN 0.291 nan 8.250 nan 0.000 0.442 206 A N -0.119 122.730 122.820 0.048 0.000 2.167 206 A HA 0.142 4.461 4.320 -0.001 0.000 0.214 206 A C 1.365 178.875 177.584 -0.124 0.000 1.151 206 A CA 1.083 53.135 52.037 0.025 0.000 0.735 206 A CB -0.309 18.797 19.000 0.178 0.000 0.802 206 A HN 0.603 nan 8.150 nan 0.000 0.467 207 G N -2.924 105.822 108.800 -0.090 0.000 2.163 207 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.213 207 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.213 207 G C -0.090 174.695 174.900 -0.191 0.000 0.991 207 G CA -0.043 44.964 45.100 -0.155 0.000 0.653 207 G HN 0.355 nan 8.290 nan 0.000 0.518 208 Y N 1.035 121.339 120.300 0.007 0.000 2.346 208 Y HA 0.486 5.036 4.550 -0.001 0.000 0.330 208 Y C 0.953 176.859 175.900 0.011 0.000 1.178 208 Y CA -0.142 57.966 58.100 0.014 0.000 1.331 208 Y CB 0.774 39.245 38.460 0.018 0.000 1.253 208 Y HN 0.230 nan 8.280 nan 0.000 0.529 209 E N 3.752 124.057 120.200 0.175 0.000 2.229 209 E HA 0.381 4.731 4.350 -0.001 0.000 0.283 209 E C -1.384 175.247 176.600 0.052 0.000 1.030 209 E CA -0.300 56.157 56.400 0.095 0.000 0.836 209 E CB 0.489 30.239 29.700 0.082 0.000 1.068 209 E HN 0.572 nan 8.360 nan 0.000 0.401 210 L N 3.733 124.957 121.223 0.002 0.000 2.322 210 L HA 0.578 4.918 4.340 -0.001 0.000 0.269 210 L C 0.224 176.997 176.870 -0.161 0.000 1.012 210 L CA -1.029 53.752 54.840 -0.099 0.000 0.815 210 L CB 1.729 43.638 42.059 -0.250 0.000 1.295 210 L HN 0.444 nan 8.230 nan 0.000 0.438 211 R N 0.971 121.352 120.500 -0.198 0.000 2.437 211 R HA 0.420 4.760 4.340 -0.001 0.000 0.310 211 R C -1.742 174.453 176.300 -0.175 0.000 0.955 211 R CA -0.528 55.495 56.100 -0.129 0.000 0.851 211 R CB 1.124 31.363 30.300 -0.101 0.000 1.161 211 R HN 0.438 nan 8.270 nan 0.000 0.446 212 Y N 2.151 122.494 120.300 0.072 0.000 2.323 212 Y HA 0.210 4.760 4.550 -0.001 0.000 0.331 212 Y C 0.684 176.619 175.900 0.058 0.000 1.092 212 Y CA -0.482 57.673 58.100 0.092 0.000 1.150 212 Y CB 1.255 39.756 38.460 0.068 0.000 1.200 212 Y HN 0.457 nan 8.280 nan 0.000 0.472 213 N N 1.435 120.253 118.700 0.196 0.000 2.485 213 N HA 0.029 4.769 4.740 -0.001 0.000 0.243 213 N C 0.545 176.130 175.510 0.126 0.000 0.987 213 N CA 0.066 53.188 53.050 0.119 0.000 0.940 213 N CB 1.261 39.789 38.487 0.069 0.000 1.122 213 N HN 0.820 nan 8.380 nan 0.000 0.509 214 S N 3.575 119.335 115.700 0.101 0.000 2.428 214 S HA -0.144 4.326 4.470 -0.001 0.000 0.230 214 S C 1.712 176.347 174.600 0.057 0.000 1.014 214 S CA 0.730 58.975 58.200 0.076 0.000 0.957 214 S CB -0.020 63.212 63.200 0.053 0.000 0.784 214 S HN 0.711 nan 8.310 nan 0.000 0.499 215 K N 3.145 123.575 120.400 0.051 0.000 2.026 215 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 215 K C 1.801 178.427 176.600 0.043 0.000 1.048 215 K CA 1.788 58.099 56.287 0.040 0.000 0.929 215 K CB -0.465 32.055 32.500 0.032 0.000 0.713 215 K HN 0.759 nan 8.250 nan 0.000 0.439 216 N N -0.669 118.061 118.700 0.051 0.000 2.236 216 N HA -0.052 4.688 4.740 -0.001 0.000 0.196 216 N C -0.327 175.227 175.510 0.074 0.000 1.114 216 N CA 0.166 53.247 53.050 0.053 0.000 0.859 216 N CB 0.111 38.624 38.487 0.042 0.000 0.982 216 N HN 0.109 nan 8.380 nan 0.000 0.493 217 N N 1.128 119.883 118.700 0.092 0.000 2.756 217 N HA -0.146 4.593 4.740 -0.001 0.000 0.248 217 N C -0.935 174.677 175.510 0.169 0.000 1.062 217 N CA 1.228 54.351 53.050 0.121 0.000 0.696 217 N CB -1.359 37.181 38.487 0.089 0.000 0.946 217 N HN 0.691 nan 8.380 nan 0.000 0.548 218 T N -2.868 111.796 114.554 0.183 0.000 2.807 218 T HA 0.828 5.177 4.350 -0.001 0.000 0.277 218 T C -0.191 174.669 174.700 0.265 0.000 1.006 218 T CA -0.518 61.701 62.100 0.199 0.000 1.006 218 T CB 1.801 70.710 68.868 0.068 0.000 1.274 218 T HN 0.500 nan 8.240 nan 0.000 0.569 219 F N -1.289 118.642 119.950 -0.031 0.000 2.662 219 F HA 0.899 5.425 4.527 -0.001 0.000 0.312 219 F C -1.724 173.973 175.800 -0.171 0.000 1.113 219 F CA -0.975 56.899 58.000 -0.211 0.000 0.951 219 F CB 1.491 40.210 39.000 -0.467 0.000 1.344 219 F HN 0.714 nan 8.300 nan 0.000 0.462 220 D N 0.876 121.067 120.400 -0.347 0.000 2.664 220 D HA 0.390 5.029 4.640 -0.001 0.000 0.292 220 D C -0.856 175.381 176.300 -0.105 0.000 1.214 220 D CA -0.468 53.300 54.000 -0.386 0.000 0.932 220 D CB 2.219 42.859 40.800 -0.267 0.000 1.420 220 D HN 0.575 nan 8.370 nan 0.000 0.471 221 M N 1.342 120.890 119.600 -0.087 0.000 2.249 221 M HA 0.207 4.686 4.480 -0.001 0.000 0.340 221 M C 1.239 177.486 176.300 -0.089 0.000 1.166 221 M CA 0.004 55.283 55.300 -0.036 0.000 1.115 221 M CB 0.163 32.751 32.600 -0.019 0.000 1.606 221 M HN 0.566 nan 8.290 nan 0.000 0.448 222 A N 3.654 126.393 122.820 -0.135 0.000 1.933 222 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 222 A C 0.721 177.953 177.584 -0.586 0.000 1.175 222 A CA 1.415 53.233 52.037 -0.365 0.000 0.628 222 A CB -0.277 18.468 19.000 -0.426 0.000 0.814 222 A HN 0.804 nan 8.150 nan 0.000 0.444 223 H N -3.484 115.610 119.070 0.041 0.000 2.569 223 H HA 0.464 5.019 4.556 -0.001 0.000 0.247 223 H C -0.150 175.208 175.328 0.050 0.000 1.346 223 H CA 0.427 56.499 56.048 0.040 0.000 1.502 223 H CB -0.132 29.654 29.762 0.039 0.000 1.512 223 H HN 0.513 nan 8.280 nan 0.000 0.502 224 F N -1.106 118.908 119.950 0.105 0.000 3.014 224 F HA 0.221 4.747 4.527 -0.001 0.000 0.437 224 F C 1.517 177.332 175.800 0.025 0.000 0.961 224 F CA -0.132 57.920 58.000 0.087 0.000 0.672 224 F CB -0.783 38.277 39.000 0.100 0.000 1.667 224 F HN 0.588 nan 8.300 nan 0.000 0.479 225 S N 0.000 115.695 115.700 -0.008 0.000 2.498 225 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 225 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 225 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517