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 1i9p_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDVG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.413 175.328 0.142 0.000 0.993 3 H CA 0.000 56.083 56.048 0.058 0.000 1.023 3 H CB 0.000 29.783 29.762 0.035 0.000 1.292 4 H N 0.430 119.429 119.070 -0.117 0.000 3.079 4 H HA 0.371 4.896 4.556 -0.053 0.000 0.356 4 H C -0.643 174.656 175.328 -0.048 0.000 1.221 4 H CA -0.413 55.552 56.048 -0.138 0.000 1.185 4 H CB 0.839 30.468 29.762 -0.222 0.000 1.882 4 H HN 0.282 nan 8.280 nan 0.000 0.543 5 W N 4.087 125.068 121.300 -0.531 0.000 2.160 5 W HA 0.516 5.156 4.660 -0.034 0.000 0.352 5 W C -0.527 175.829 176.519 -0.272 0.000 1.288 5 W CA 0.387 57.488 57.345 -0.408 0.000 1.279 5 W CB -0.387 28.577 29.460 -0.826 0.000 1.181 5 W HN 0.782 nan 8.180 nan 0.000 0.593 6 G N 0.745 109.571 108.800 0.043 0.000 2.772 6 G HA2 0.448 4.369 3.960 -0.066 0.000 0.284 6 G HA3 0.448 4.369 3.960 -0.066 0.000 0.284 6 G C -1.814 173.064 174.900 -0.037 0.000 1.217 6 G CA -0.750 44.260 45.100 -0.151 0.000 0.831 6 G HN 0.475 nan 8.290 nan 0.000 0.523 7 Y N 0.419 120.736 120.300 0.028 0.000 2.675 7 Y HA 0.440 4.944 4.550 -0.077 0.000 0.248 7 Y C 1.527 177.382 175.900 -0.074 0.000 1.161 7 Y CA -0.164 57.959 58.100 0.038 0.000 1.203 7 Y CB 1.087 39.569 38.460 0.037 0.000 1.262 7 Y HN 0.670 nan 8.280 nan 0.000 0.544 8 G N 0.020 108.825 108.800 0.009 0.000 2.588 8 G HA2 0.089 4.009 3.960 -0.066 0.000 0.281 8 G HA3 0.089 4.009 3.960 -0.066 0.000 0.281 8 G C 0.979 175.860 174.900 -0.033 0.000 1.236 8 G CA -0.305 44.790 45.100 -0.009 0.000 0.969 8 G HN -0.053 nan 8.290 nan 0.000 0.504 9 K N -0.577 119.783 120.400 -0.067 0.000 2.044 9 K HA -0.153 4.127 4.320 -0.066 0.000 0.210 9 K C 2.072 178.480 176.600 -0.320 0.000 1.049 9 K CA 1.729 57.892 56.287 -0.206 0.000 0.927 9 K CB -0.341 31.969 32.500 -0.317 0.000 0.713 9 K HN 0.654 nan 8.250 nan 0.000 0.443 10 H N -0.688 118.348 119.070 -0.056 0.000 2.551 10 H HA 0.039 4.554 4.556 -0.068 0.000 0.266 10 H C 0.648 175.621 175.328 -0.592 0.000 0.964 10 H CA 1.000 56.907 56.048 -0.234 0.000 1.180 10 H CB 0.211 29.891 29.762 -0.137 0.000 1.408 10 H HN 0.346 nan 8.280 nan 0.000 0.563 11 N N -0.488 118.074 118.700 -0.232 0.000 2.301 11 N HA 0.100 4.800 4.740 -0.066 0.000 0.247 11 N C 0.564 176.170 175.510 0.160 0.000 1.347 11 N CA 0.185 53.166 53.050 -0.115 0.000 0.844 11 N CB -0.150 38.339 38.487 0.003 0.000 1.332 11 N HN 0.160 nan 8.380 nan 0.000 0.494 12 G N 1.438 110.293 108.800 0.092 0.000 2.570 12 G HA2 0.264 4.184 3.960 -0.066 0.000 0.276 12 G HA3 0.264 4.184 3.960 -0.066 0.000 0.276 12 G C -1.458 173.106 174.900 -0.560 0.000 1.346 12 G CA -1.002 44.075 45.100 -0.039 0.000 1.034 12 G HN -0.051 nan 8.290 nan 0.000 0.512 13 P HA -0.161 nan 4.420 nan 0.000 0.217 13 P C 1.833 178.564 177.300 -0.949 0.000 1.151 13 P CA 1.719 63.639 63.100 -1.965 0.000 0.849 13 P CB 0.133 31.113 31.700 -1.200 0.000 0.787 14 E N -1.146 118.765 120.200 -0.483 0.000 2.265 14 E HA -0.224 4.086 4.350 -0.066 0.000 0.196 14 E C 1.408 177.919 176.600 -0.149 0.000 0.996 14 E CA 1.506 57.746 56.400 -0.266 0.000 0.832 14 E CB -1.309 28.232 29.700 -0.264 0.000 0.756 14 E HN 0.498 nan 8.360 nan 0.000 0.491 15 H N -1.410 117.598 119.070 -0.102 0.000 2.582 15 H HA 0.044 4.562 4.556 -0.064 0.000 0.269 15 H C 1.287 176.657 175.328 0.070 0.000 0.962 15 H CA 0.322 56.367 56.048 -0.005 0.000 1.230 15 H CB -0.027 29.764 29.762 0.048 0.000 1.445 15 H HN 0.180 nan 8.280 nan 0.000 0.528 16 W N 2.078 123.432 121.300 0.090 0.000 2.308 16 W HA -0.202 4.421 4.660 -0.060 0.000 0.301 16 W C 2.434 179.012 176.519 0.098 0.000 1.220 16 W CA 1.522 58.919 57.345 0.087 0.000 1.240 16 W CB -1.418 28.024 29.460 -0.029 0.000 1.142 16 W HN 0.590 nan 8.180 nan 0.000 0.521 17 H N -0.803 118.430 119.070 0.272 0.000 2.457 17 H HA -0.058 4.459 4.556 -0.065 0.000 0.297 17 H C 1.869 177.260 175.328 0.105 0.000 1.092 17 H CA 1.886 58.031 56.048 0.161 0.000 1.309 17 H CB -0.751 29.056 29.762 0.074 0.000 1.382 17 H HN 0.058 nan 8.280 nan 0.000 0.535 18 K N 0.021 120.130 120.400 -0.484 0.000 2.057 18 K HA -0.126 4.154 4.320 -0.066 0.000 0.207 18 K C 1.179 177.675 176.600 -0.173 0.000 1.049 18 K CA 1.646 57.757 56.287 -0.293 0.000 0.931 18 K CB 0.120 32.467 32.500 -0.255 0.000 0.714 18 K HN 0.463 nan 8.250 nan 0.000 0.440 19 D N -1.027 119.247 120.400 -0.211 0.000 2.388 19 D HA 0.037 4.638 4.640 -0.066 0.000 0.208 19 D C -0.271 175.575 176.300 -0.757 0.000 1.035 19 D CA 0.565 54.264 54.000 -0.502 0.000 0.875 19 D CB 0.497 40.878 40.800 -0.699 0.000 0.984 19 D HN 0.031 nan 8.370 nan 0.000 0.508 20 F N 0.490 120.415 119.950 -0.042 0.000 2.453 20 F HA 0.320 4.806 4.527 -0.068 0.000 0.358 20 F C -1.775 174.038 175.800 0.021 0.000 1.129 20 F CA -2.062 55.914 58.000 -0.039 0.000 1.200 20 F CB 1.700 40.638 39.000 -0.104 0.000 1.431 20 F HN -0.249 nan 8.300 nan 0.000 0.503 21 P HA -0.255 nan 4.420 nan 0.000 0.218 21 P C 2.029 179.400 177.300 0.118 0.000 1.150 21 P CA 1.433 64.595 63.100 0.104 0.000 0.841 21 P CB 0.265 31.994 31.700 0.049 0.000 0.784 22 I N -1.166 119.476 120.570 0.120 0.000 2.800 22 I HA -0.249 3.881 4.170 -0.066 0.000 0.266 22 I C 1.877 178.058 176.117 0.107 0.000 1.249 22 I CA 0.769 62.128 61.300 0.099 0.000 1.458 22 I CB -0.367 37.684 38.000 0.086 0.000 1.093 22 I HN -0.111 nan 8.210 nan 0.000 0.466 23 A N 0.101 123.012 122.820 0.152 0.000 1.986 23 A HA -0.238 4.042 4.320 -0.066 0.000 0.220 23 A C 2.062 179.702 177.584 0.093 0.000 1.171 23 A CA 1.611 53.740 52.037 0.154 0.000 0.640 23 A CB -0.396 18.753 19.000 0.248 0.000 0.811 23 A HN 0.474 nan 8.150 nan 0.000 0.451 24 K N -0.052 120.393 120.400 0.075 0.000 2.493 24 K HA 0.238 4.518 4.320 -0.066 0.000 0.207 24 K C 0.965 177.583 176.600 0.030 0.000 1.033 24 K CA 0.060 56.364 56.287 0.027 0.000 1.161 24 K CB 0.384 32.883 32.500 -0.002 0.000 0.873 24 K HN 0.420 nan 8.250 nan 0.000 0.491 25 G N 0.827 109.656 108.800 0.047 0.000 2.631 25 G HA2 -0.066 3.854 3.960 -0.066 0.000 0.271 25 G HA3 -0.066 3.854 3.960 -0.066 0.000 0.271 25 G C 0.486 175.411 174.900 0.042 0.000 1.302 25 G CA -0.318 44.809 45.100 0.046 0.000 1.002 25 G HN 0.144 nan 8.290 nan 0.000 0.519 26 E N -0.633 119.594 120.200 0.045 0.000 2.400 26 E HA -0.015 4.295 4.350 -0.066 0.000 0.195 26 E C 1.266 177.907 176.600 0.068 0.000 1.012 26 E CA 0.227 56.654 56.400 0.046 0.000 0.875 26 E CB 0.360 30.084 29.700 0.040 0.000 0.859 26 E HN 0.616 nan 8.360 nan 0.000 0.498 27 R N 0.910 121.462 120.500 0.086 0.000 2.886 27 R HA 0.274 4.574 4.340 -0.066 0.000 0.306 27 R C -0.033 176.360 176.300 0.155 0.000 1.300 27 R CA -0.397 55.781 56.100 0.129 0.000 1.441 27 R CB 0.419 30.798 30.300 0.131 0.000 1.328 27 R HN -0.223 nan 8.270 nan 0.000 0.629 28 Q N 0.793 120.671 119.800 0.130 0.000 2.260 28 Q HA 0.412 4.712 4.340 -0.066 0.000 0.238 28 Q C -0.474 175.617 176.000 0.151 0.000 0.948 28 Q CA -0.237 55.643 55.803 0.127 0.000 0.895 28 Q CB 2.158 30.943 28.738 0.078 0.000 1.218 28 Q HN 0.369 nan 8.270 nan 0.000 0.470 29 S N 1.576 117.358 115.700 0.137 0.000 2.599 29 S HA 0.660 5.090 4.470 -0.066 0.000 0.287 29 S C -2.437 172.139 174.600 -0.039 0.000 1.105 29 S CA -1.104 57.122 58.200 0.043 0.000 0.899 29 S CB 2.203 65.452 63.200 0.082 0.000 1.100 29 S HN 0.445 nan 8.310 nan 0.000 0.482 30 P HA 0.511 nan 4.420 nan 0.000 0.279 30 P C -0.978 176.111 177.300 -0.351 0.000 1.276 30 P CA -0.450 62.306 63.100 -0.574 0.000 0.801 30 P CB 0.733 31.971 31.700 -0.769 0.000 1.127 31 V N -3.606 116.063 119.914 -0.408 0.000 3.102 31 V HA 0.583 4.663 4.120 -0.066 0.000 0.312 31 V C -0.806 175.168 176.094 -0.200 0.000 1.135 31 V CA -1.094 61.041 62.300 -0.274 0.000 1.022 31 V CB 1.555 33.136 31.823 -0.403 0.000 1.056 31 V HN 0.445 nan 8.190 nan 0.000 0.436 32 D N 0.926 121.223 120.400 -0.172 0.000 2.264 32 D HA 0.445 5.046 4.640 -0.066 0.000 0.250 32 D C -0.326 175.857 176.300 -0.195 0.000 1.113 32 D CA -0.246 53.670 54.000 -0.141 0.000 0.871 32 D CB 0.986 41.716 40.800 -0.116 0.000 1.167 32 D HN 0.652 nan 8.370 nan 0.000 0.447 33 I N 3.534 123.970 120.570 -0.223 0.000 2.287 33 I HA 0.124 4.254 4.170 -0.066 0.000 0.290 33 I C 0.219 176.133 176.117 -0.338 0.000 1.069 33 I CA -0.485 60.591 61.300 -0.373 0.000 1.237 33 I CB 0.812 38.429 38.000 -0.638 0.000 1.418 33 I HN 0.357 nan 8.210 nan 0.000 0.481 34 D N 5.993 126.246 120.400 -0.245 0.000 2.402 34 D HA 0.010 4.610 4.640 -0.066 0.000 0.235 34 D C 1.512 177.704 176.300 -0.179 0.000 1.226 34 D CA -0.052 53.853 54.000 -0.159 0.000 0.918 34 D CB 1.178 41.929 40.800 -0.081 0.000 1.043 34 D HN 0.675 nan 8.370 nan 0.000 0.506 35 T N 1.486 115.902 114.554 -0.230 0.000 2.760 35 T HA -0.246 4.064 4.350 -0.066 0.000 0.269 35 T C 1.483 176.095 174.700 -0.147 0.000 1.047 35 T CA 1.113 63.106 62.100 -0.179 0.000 1.139 35 T CB -0.285 68.486 68.868 -0.163 0.000 0.855 35 T HN 0.501 nan 8.240 nan 0.000 0.471 36 H N 0.724 119.800 119.070 0.009 0.000 2.547 36 H HA 0.153 4.669 4.556 -0.066 0.000 0.272 36 H C 1.607 176.935 175.328 -0.000 0.000 0.989 36 H CA 1.350 57.405 56.048 0.011 0.000 1.214 36 H CB -0.044 29.720 29.762 0.003 0.000 1.389 36 H HN 0.484 nan 8.280 nan 0.000 0.577 37 T N -0.366 114.232 114.554 0.073 0.000 3.010 37 T HA 0.301 4.612 4.350 -0.066 0.000 0.257 37 T C 1.033 175.743 174.700 0.016 0.000 1.020 37 T CA 0.063 62.185 62.100 0.037 0.000 0.938 37 T CB 0.371 69.246 68.868 0.012 0.000 1.049 37 T HN 0.298 nan 8.240 nan 0.000 0.522 38 A N 1.975 124.799 122.820 0.007 0.000 2.462 38 A HA 0.498 4.778 4.320 -0.066 0.000 0.243 38 A C 0.229 177.839 177.584 0.044 0.000 1.076 38 A CA -0.178 51.875 52.037 0.027 0.000 0.773 38 A CB 0.159 19.199 19.000 0.067 0.000 1.010 38 A HN 0.249 nan 8.150 nan 0.000 0.493 39 K N 2.009 122.435 120.400 0.043 0.000 2.253 39 K HA 0.303 4.583 4.320 -0.066 0.000 0.277 39 K C -0.922 175.687 176.600 0.015 0.000 1.053 39 K CA -0.337 55.969 56.287 0.032 0.000 0.892 39 K CB 0.279 32.789 32.500 0.017 0.000 1.102 39 K HN 0.571 nan 8.250 nan 0.000 0.469 40 Y N 4.137 124.385 120.300 -0.086 0.000 2.587 40 Y HA 0.148 4.658 4.550 -0.067 0.000 0.344 40 Y C -0.669 175.185 175.900 -0.077 0.000 1.061 40 Y CA -0.273 57.747 58.100 -0.133 0.000 1.370 40 Y CB 0.373 38.752 38.460 -0.134 0.000 1.163 40 Y HN 0.637 nan 8.280 nan 0.000 0.527 41 D N 9.451 129.451 120.400 -0.667 0.000 2.441 41 D HA 0.241 4.842 4.640 -0.066 0.000 0.231 41 D C -2.099 173.749 176.300 -0.753 0.000 1.073 41 D CA -2.453 51.224 54.000 -0.539 0.000 0.850 41 D CB 1.745 42.403 40.800 -0.236 0.000 1.062 41 D HN 0.390 nan 8.370 nan 0.000 0.524 42 P HA -0.069 nan 4.420 nan 0.000 0.237 42 P C 0.861 178.044 177.300 -0.195 0.000 1.178 42 P CA 0.369 63.194 63.100 -0.459 0.000 0.766 42 P CB 0.212 31.787 31.700 -0.209 0.000 0.876 43 S N -1.180 114.417 115.700 -0.171 0.000 2.593 43 S HA 0.079 4.509 4.470 -0.066 0.000 0.217 43 S C 0.851 175.418 174.600 -0.054 0.000 0.966 43 S CA -0.351 57.800 58.200 -0.083 0.000 0.914 43 S CB -0.946 62.216 63.200 -0.063 0.000 0.776 43 S HN 0.051 nan 8.310 nan 0.000 0.523 44 L N 2.359 123.536 121.223 -0.076 0.000 2.410 44 L HA 0.298 4.598 4.340 -0.066 0.000 0.273 44 L C 0.416 177.306 176.870 0.033 0.000 1.144 44 L CA -0.270 54.571 54.840 0.002 0.000 0.863 44 L CB 0.708 42.761 42.059 -0.009 0.000 1.140 44 L HN 0.162 nan 8.230 nan 0.000 0.463 45 K N 4.236 124.677 120.400 0.069 0.000 2.107 45 K HA 0.334 4.614 4.320 -0.066 0.000 0.251 45 K C -2.276 174.394 176.600 0.117 0.000 1.012 45 K CA -1.514 54.810 56.287 0.061 0.000 0.920 45 K CB 0.411 32.931 32.500 0.032 0.000 1.033 45 K HN 0.283 nan 8.250 nan 0.000 0.478 46 P HA 0.058 nan 4.420 nan 0.000 0.274 46 P C -0.605 176.733 177.300 0.064 0.000 1.231 46 P CA -0.234 62.926 63.100 0.100 0.000 0.790 46 P CB 0.504 32.228 31.700 0.040 0.000 0.951 47 L N 1.277 122.537 121.223 0.063 0.000 2.426 47 L HA 0.202 4.502 4.340 -0.066 0.000 0.271 47 L C 0.765 177.574 176.870 -0.100 0.000 1.169 47 L CA 0.358 55.148 54.840 -0.084 0.000 0.836 47 L CB 0.636 42.611 42.059 -0.140 0.000 1.112 47 L HN 0.386 nan 8.230 nan 0.000 0.465 48 S N 3.033 118.647 115.700 -0.144 0.000 2.622 48 S HA 0.418 4.849 4.470 -0.066 0.000 0.283 48 S C -0.733 173.744 174.600 -0.205 0.000 1.197 48 S CA -0.716 57.401 58.200 -0.138 0.000 1.146 48 S CB 0.567 63.706 63.200 -0.101 0.000 1.007 48 S HN 0.276 nan 8.310 nan 0.000 0.478 49 V N 4.659 124.416 119.914 -0.261 0.000 2.364 49 V HA 0.468 4.548 4.120 -0.066 0.000 0.272 49 V C 0.143 176.016 176.094 -0.369 0.000 1.036 49 V CA -0.497 61.535 62.300 -0.445 0.000 0.880 49 V CB 1.196 32.677 31.823 -0.570 0.000 0.991 49 V HN 0.842 nan 8.190 nan 0.000 0.460 50 S N 4.958 120.483 115.700 -0.293 0.000 2.269 50 S HA 0.424 4.855 4.470 -0.066 0.000 0.194 50 S C -0.471 174.199 174.600 0.117 0.000 1.547 50 S CA -0.367 57.780 58.200 -0.087 0.000 1.186 50 S CB 0.044 63.223 63.200 -0.034 0.000 1.069 50 S HN 0.641 nan 8.310 nan 0.000 0.473 51 Y N 1.951 122.247 120.300 -0.007 0.000 2.756 51 Y HA 0.172 4.684 4.550 -0.064 0.000 0.300 51 Y C 1.563 177.475 175.900 0.021 0.000 1.113 51 Y CA -1.854 56.249 58.100 0.005 0.000 1.291 51 Y CB -0.548 37.912 38.460 -0.001 0.000 1.175 51 Y HN 0.586 nan 8.280 nan 0.000 0.534 52 D N -1.231 119.259 120.400 0.151 0.000 2.234 52 D HA -0.104 4.496 4.640 -0.066 0.000 0.205 52 D C 0.768 177.121 176.300 0.087 0.000 0.962 52 D CA 0.752 54.808 54.000 0.094 0.000 0.855 52 D CB 0.231 41.063 40.800 0.053 0.000 0.951 52 D HN 0.207 nan 8.370 nan 0.000 0.500 53 Q N 0.630 120.487 119.800 0.095 0.000 2.201 53 Q HA 0.345 4.645 4.340 -0.066 0.000 0.217 53 Q C -0.054 176.012 176.000 0.111 0.000 0.860 53 Q CA -0.307 55.547 55.803 0.085 0.000 0.984 53 Q CB 0.867 29.645 28.738 0.066 0.000 1.095 53 Q HN 0.294 nan 8.270 nan 0.000 0.477 54 A N 1.113 124.016 122.820 0.140 0.000 2.524 54 A HA 0.219 4.499 4.320 -0.066 0.000 0.250 54 A C 0.286 178.020 177.584 0.250 0.000 1.078 54 A CA 0.430 52.587 52.037 0.200 0.000 0.761 54 A CB 0.220 19.333 19.000 0.188 0.000 1.012 54 A HN 0.065 nan 8.150 nan 0.000 0.500 55 T N 2.398 117.134 114.554 0.304 0.000 2.991 55 T HA 0.472 4.782 4.350 -0.066 0.000 0.347 55 T C 0.200 174.971 174.700 0.118 0.000 1.122 55 T CA -0.016 62.198 62.100 0.191 0.000 1.062 55 T CB -0.611 68.328 68.868 0.119 0.000 1.043 55 T HN 1.128 nan 8.240 nan 0.000 0.491 56 S N 4.536 120.192 115.700 -0.074 0.000 2.585 56 S HA 0.450 4.880 4.470 -0.066 0.000 0.273 56 S C 0.989 175.477 174.600 -0.188 0.000 1.339 56 S CA -0.698 57.202 58.200 -0.500 0.000 1.028 56 S CB 0.990 63.951 63.200 -0.399 0.000 0.906 56 S HN 0.692 nan 8.310 nan 0.000 0.528 57 L N 0.839 121.951 121.223 -0.185 0.000 2.588 57 L HA 0.406 4.707 4.340 -0.066 0.000 0.194 57 L C 1.003 177.862 176.870 -0.018 0.000 1.070 57 L CA -0.065 54.737 54.840 -0.064 0.000 0.852 57 L CB 0.066 42.100 42.059 -0.041 0.000 1.199 57 L HN 0.905 nan 8.230 nan 0.000 0.486 58 R N -0.593 119.883 120.500 -0.041 0.000 2.756 58 R HA 0.603 4.903 4.340 -0.066 0.000 0.273 58 R C -1.547 174.690 176.300 -0.105 0.000 1.030 58 R CA -0.762 55.336 56.100 -0.003 0.000 0.887 58 R CB 1.876 32.167 30.300 -0.016 0.000 1.274 58 R HN -0.054 nan 8.270 nan 0.000 0.461 59 I N 1.689 122.175 120.570 -0.140 0.000 2.582 59 I HA 0.595 4.726 4.170 -0.066 0.000 0.292 59 I C -1.608 174.423 176.117 -0.142 0.000 1.066 59 I CA -1.242 59.909 61.300 -0.247 0.000 1.053 59 I CB 1.998 39.670 38.000 -0.546 0.000 1.241 59 I HN 0.733 nan 8.210 nan 0.000 0.421 60 L N 4.854 126.025 121.223 -0.086 0.000 2.424 60 L HA 0.679 4.979 4.340 -0.066 0.000 0.258 60 L C -1.715 175.161 176.870 0.010 0.000 0.995 60 L CA -0.791 54.022 54.840 -0.045 0.000 0.821 60 L CB 2.003 44.044 42.059 -0.031 0.000 1.383 60 L HN 0.546 nan 8.230 nan 0.000 0.410 61 N N 1.467 120.166 118.700 -0.001 0.000 2.457 61 N HA 0.285 4.985 4.740 -0.066 0.000 0.250 61 N C -0.561 174.951 175.510 0.003 0.000 0.982 61 N CA -0.486 52.584 53.050 0.034 0.000 0.941 61 N CB 0.901 39.386 38.487 -0.003 0.000 1.120 61 N HN 0.959 nan 8.380 nan 0.000 0.505 62 N N 2.354 121.060 118.700 0.011 0.000 2.235 62 N HA 0.208 4.909 4.740 -0.066 0.000 0.209 62 N C 0.500 175.896 175.510 -0.189 0.000 1.122 62 N CA -0.335 52.689 53.050 -0.043 0.000 0.845 62 N CB 0.247 38.747 38.487 0.021 0.000 1.004 62 N HN 0.560 nan 8.380 nan 0.000 0.499 63 G N 0.915 109.623 108.800 -0.153 0.000 2.755 63 G HA2 -0.264 3.657 3.960 -0.066 0.000 0.686 63 G HA3 -0.264 3.657 3.960 -0.066 0.000 0.686 63 G C -0.031 174.695 174.900 -0.290 0.000 1.427 63 G CA 0.057 44.999 45.100 -0.263 0.000 0.873 63 G HN 0.759 nan 8.290 nan 0.000 0.580 64 H N -1.564 117.695 119.070 0.314 0.000 4.844 64 H HA -0.069 4.478 4.556 -0.016 0.000 0.071 64 H C 1.155 176.599 175.328 0.194 0.000 0.589 64 H CA 2.901 59.149 56.048 0.332 0.000 1.006 64 H CB -1.494 28.361 29.762 0.156 0.000 0.443 64 H HN 2.437 nan 8.280 nan 0.000 0.779 65 A N 0.273 123.216 122.820 0.205 0.000 2.457 65 A HA 0.542 4.822 4.320 -0.066 0.000 0.305 65 A C -1.728 175.989 177.584 0.222 0.000 1.110 65 A CA -0.400 51.719 52.037 0.137 0.000 0.616 65 A CB 0.387 19.367 19.000 -0.034 0.000 1.371 65 A HN 0.596 nan 8.150 nan 0.000 0.525 66 F N 0.288 120.326 119.950 0.148 0.000 2.495 66 F HA 0.769 5.247 4.527 -0.083 0.000 0.327 66 F C -0.497 175.324 175.800 0.035 0.000 1.103 66 F CA -0.791 57.226 58.000 0.028 0.000 0.949 66 F CB 1.359 40.314 39.000 -0.074 0.000 1.142 66 F HN 0.493 nan 8.300 nan 0.000 0.457 67 N N 2.372 121.136 118.700 0.106 0.000 2.372 67 N HA 0.550 5.250 4.740 -0.066 0.000 0.291 67 N C -1.626 173.800 175.510 -0.140 0.000 1.024 67 N CA -0.991 52.048 53.050 -0.018 0.000 0.873 67 N CB 2.715 41.200 38.487 -0.003 0.000 1.206 67 N HN 0.421 nan 8.380 nan 0.000 0.486 68 V N 2.319 122.004 119.914 -0.383 0.000 2.370 68 V HA 0.191 4.271 4.120 -0.066 0.000 0.279 68 V C -0.022 175.848 176.094 -0.373 0.000 1.029 68 V CA -0.444 61.514 62.300 -0.570 0.000 0.870 68 V CB 1.035 32.182 31.823 -1.126 0.000 0.984 68 V HN 0.651 nan 8.190 nan 0.000 0.451 69 E N 3.993 124.034 120.200 -0.266 0.000 2.242 69 E HA 0.611 4.921 4.350 -0.066 0.000 0.275 69 E C -1.408 175.054 176.600 -0.230 0.000 1.002 69 E CA -0.384 55.957 56.400 -0.097 0.000 0.841 69 E CB 1.796 31.471 29.700 -0.042 0.000 1.109 69 E HN 0.483 nan 8.360 nan 0.000 0.394 70 F N 0.550 120.506 119.950 0.011 0.000 2.561 70 F HA 0.170 4.658 4.527 -0.066 0.000 0.321 70 F C 0.171 176.007 175.800 0.060 0.000 1.065 70 F CA -1.129 56.896 58.000 0.043 0.000 0.934 70 F CB 1.359 40.379 39.000 0.033 0.000 1.215 70 F HN 0.300 nan 8.300 nan 0.000 0.471 71 D N 1.655 122.192 120.400 0.230 0.000 2.339 71 D HA 0.089 4.689 4.640 -0.066 0.000 0.256 71 D C -0.165 176.253 176.300 0.197 0.000 1.214 71 D CA -0.055 54.046 54.000 0.168 0.000 0.877 71 D CB 0.482 41.355 40.800 0.122 0.000 1.111 71 D HN 0.538 nan 8.370 nan 0.000 0.478 72 D N 1.187 121.712 120.400 0.208 0.000 2.670 72 D HA -0.021 4.579 4.640 -0.066 0.000 0.255 72 D C 0.568 177.009 176.300 0.235 0.000 1.286 72 D CA -0.284 53.859 54.000 0.239 0.000 0.830 72 D CB -0.359 40.677 40.800 0.393 0.000 1.065 72 D HN 0.193 nan 8.370 nan 0.000 0.486 73 S N -1.182 114.616 115.700 0.163 0.000 2.528 73 S HA 0.073 4.504 4.470 -0.066 0.000 0.219 73 S C 0.761 175.423 174.600 0.103 0.000 0.985 73 S CA 0.026 58.309 58.200 0.138 0.000 0.914 73 S CB 0.142 63.402 63.200 0.100 0.000 0.776 73 S HN 0.276 nan 8.310 nan 0.000 0.526 74 Q N 0.112 119.962 119.800 0.083 0.000 2.456 74 Q HA 0.311 4.611 4.340 -0.066 0.000 0.284 74 Q C -1.788 174.228 176.000 0.026 0.000 1.061 74 Q CA -0.841 54.990 55.803 0.047 0.000 0.799 74 Q CB 1.488 30.253 28.738 0.045 0.000 1.445 74 Q HN 0.034 nan 8.270 nan 0.000 0.411 75 D N 1.871 122.268 120.400 -0.004 0.000 2.736 75 D HA 0.014 4.615 4.640 -0.066 0.000 0.228 75 D C 0.371 176.679 176.300 0.014 0.000 1.077 75 D CA 0.599 54.585 54.000 -0.022 0.000 1.096 75 D CB 0.272 41.047 40.800 -0.042 0.000 1.138 75 D HN 0.287 nan 8.370 nan 0.000 0.461 76 K N 0.229 120.653 120.400 0.039 0.000 2.021 76 K HA 0.101 4.381 4.320 -0.066 0.000 0.205 76 K C 0.835 177.484 176.600 0.081 0.000 1.047 76 K CA 0.593 56.917 56.287 0.063 0.000 0.943 76 K CB 0.401 32.952 32.500 0.084 0.000 0.725 76 K HN 0.120 nan 8.250 nan 0.000 0.439 77 A N 1.742 124.611 122.820 0.081 0.000 2.291 77 A HA 0.496 4.776 4.320 -0.066 0.000 0.311 77 A C -0.477 177.214 177.584 0.177 0.000 1.224 77 A CA -0.703 51.420 52.037 0.142 0.000 0.821 77 A CB 0.720 19.701 19.000 -0.031 0.000 1.172 77 A HN 0.049 nan 8.150 nan 0.000 0.494 78 V N 0.463 120.507 119.914 0.218 0.000 3.074 78 V HA 0.913 4.993 4.120 -0.066 0.000 0.314 78 V C -1.043 175.105 176.094 0.090 0.000 1.117 78 V CA -1.044 61.347 62.300 0.152 0.000 1.014 78 V CB 1.733 33.576 31.823 0.033 0.000 1.057 78 V HN 0.909 nan 8.190 nan 0.000 0.438 79 L N 2.749 123.974 121.223 0.003 0.000 2.385 79 L HA 0.895 5.196 4.340 -0.066 0.000 0.273 79 L C -0.446 176.339 176.870 -0.142 0.000 0.990 79 L CA -0.197 54.520 54.840 -0.206 0.000 0.821 79 L CB 1.549 43.261 42.059 -0.579 0.000 1.279 79 L HN 1.118 nan 8.230 nan 0.000 0.412 80 K N 3.021 123.326 120.400 -0.158 0.000 2.571 80 K HA 0.904 5.184 4.320 -0.066 0.000 0.289 80 K C -0.217 176.308 176.600 -0.125 0.000 1.028 80 K CA -0.540 55.688 56.287 -0.098 0.000 0.895 80 K CB 1.137 33.610 32.500 -0.045 0.000 1.534 80 K HN 1.050 nan 8.250 nan 0.000 0.421 81 G N -0.387 108.362 108.800 -0.085 0.000 2.584 81 G HA2 0.196 4.116 3.960 -0.066 0.000 0.229 81 G HA3 0.196 4.116 3.960 -0.066 0.000 0.229 81 G C 0.553 175.392 174.900 -0.101 0.000 1.320 81 G CA 0.402 45.459 45.100 -0.072 0.000 0.891 81 G HN 1.844 nan 8.290 nan 0.000 0.573 82 G N -0.751 108.018 108.800 -0.052 0.000 2.574 82 G HA2 -0.014 3.906 3.960 -0.066 0.000 0.286 82 G HA3 -0.014 3.906 3.960 -0.066 0.000 0.286 82 G C -0.475 174.428 174.900 0.005 0.000 1.212 82 G CA 1.573 46.651 45.100 -0.037 0.000 0.979 82 G HN 1.626 nan 8.290 nan 0.000 0.557 83 P HA 0.296 nan 4.420 nan 0.000 0.262 83 P C 0.573 177.846 177.300 -0.045 0.000 1.304 83 P CA 0.092 63.191 63.100 -0.002 0.000 0.859 83 P CB -0.002 31.712 31.700 0.023 0.000 1.310 84 L N 0.442 121.608 121.223 -0.094 0.000 2.375 84 L HA 0.397 4.697 4.340 -0.066 0.000 0.271 84 L C 0.332 177.225 176.870 0.037 0.000 1.107 84 L CA -0.346 54.458 54.840 -0.061 0.000 0.806 84 L CB 0.479 42.425 42.059 -0.188 0.000 1.146 84 L HN -0.170 nan 8.230 nan 0.000 0.447 85 D N 1.570 122.043 120.400 0.121 0.000 2.471 85 D HA 0.606 5.207 4.640 -0.066 0.000 0.245 85 D C -0.040 176.315 176.300 0.091 0.000 1.116 85 D CA 0.472 54.519 54.000 0.078 0.000 0.853 85 D CB 1.353 42.185 40.800 0.055 0.000 1.123 85 D HN 0.772 nan 8.370 nan 0.000 0.540 86 G N 2.061 110.878 108.800 0.029 0.000 2.655 86 G HA2 -0.031 3.889 3.960 -0.066 0.000 0.680 86 G HA3 -0.031 3.889 3.960 -0.066 0.000 0.680 86 G C -0.573 174.317 174.900 -0.016 0.000 1.302 86 G CA -0.574 44.492 45.100 -0.056 0.000 0.872 86 G HN 0.527 nan 8.290 nan 0.000 0.540 87 T N 0.952 115.421 114.554 -0.142 0.000 2.799 87 T HA 0.606 4.917 4.350 -0.066 0.000 0.286 87 T C -0.866 173.688 174.700 -0.242 0.000 0.973 87 T CA 0.162 62.197 62.100 -0.109 0.000 1.035 87 T CB 1.000 69.786 68.868 -0.137 0.000 0.932 87 T HN 0.479 nan 8.240 nan 0.000 0.469 88 Y N 1.642 121.828 120.300 -0.190 0.000 2.364 88 Y HA 0.473 4.982 4.550 -0.068 0.000 0.340 88 Y C 0.817 176.615 175.900 -0.169 0.000 0.975 88 Y CA -1.068 56.910 58.100 -0.205 0.000 1.089 88 Y CB 1.326 39.702 38.460 -0.140 0.000 1.192 88 Y HN 0.370 nan 8.280 nan 0.000 0.454 89 R N 2.401 122.737 120.500 -0.273 0.000 2.404 89 R HA 0.403 4.703 4.340 -0.066 0.000 0.291 89 R C -1.002 175.250 176.300 -0.080 0.000 1.025 89 R CA -1.142 54.814 56.100 -0.241 0.000 0.991 89 R CB 1.190 31.161 30.300 -0.549 0.000 1.053 89 R HN 0.546 nan 8.270 nan 0.000 0.479 90 L N 4.437 125.611 121.223 -0.081 0.000 2.360 90 L HA 0.089 4.389 4.340 -0.066 0.000 0.276 90 L C 0.391 177.194 176.870 -0.112 0.000 1.121 90 L CA 0.673 55.280 54.840 -0.388 0.000 0.845 90 L CB 0.649 42.340 42.059 -0.614 0.000 1.143 90 L HN 0.724 nan 8.230 nan 0.000 0.452 91 I N 2.452 123.017 120.570 -0.008 0.000 4.124 91 I HA 0.194 4.324 4.170 -0.066 0.000 0.311 91 I C -0.386 175.861 176.117 0.216 0.000 1.259 91 I CA 0.458 61.881 61.300 0.204 0.000 1.315 91 I CB 0.342 38.544 38.000 0.337 0.000 1.223 91 I HN 0.955 nan 8.210 nan 0.000 0.441 92 Q N 0.914 120.802 119.800 0.148 0.000 2.776 92 Q HA 0.410 4.710 4.340 -0.066 0.000 0.289 92 Q C -1.366 174.761 176.000 0.212 0.000 0.912 92 Q CA -0.756 55.177 55.803 0.218 0.000 0.789 92 Q CB 1.416 30.247 28.738 0.154 0.000 1.498 92 Q HN 0.098 nan 8.270 nan 0.000 0.408 93 F N -1.031 119.018 119.950 0.164 0.000 2.601 93 F HA 0.927 5.419 4.527 -0.058 0.000 0.309 93 F C -1.061 174.713 175.800 -0.042 0.000 1.089 93 F CA -0.544 57.448 58.000 -0.013 0.000 0.940 93 F CB 1.942 40.886 39.000 -0.093 0.000 1.273 93 F HN 0.903 nan 8.300 nan 0.000 0.450 94 H N -0.235 118.882 119.070 0.080 0.000 2.933 94 H HA 0.646 5.166 4.556 -0.060 0.000 0.310 94 H C -2.246 172.877 175.328 -0.341 0.000 1.351 94 H CA -1.101 54.846 56.048 -0.167 0.000 1.137 94 H CB 1.726 31.410 29.762 -0.131 0.000 1.853 94 H HN 0.640 nan 8.280 nan 0.000 0.539 95 F N -0.305 119.550 119.950 -0.157 0.000 2.631 95 F HA 0.523 5.006 4.527 -0.073 0.000 0.328 95 F C 0.173 175.968 175.800 -0.008 0.000 1.067 95 F CA -0.652 57.365 58.000 0.028 0.000 0.969 95 F CB 1.747 40.865 39.000 0.196 0.000 1.332 95 F HN 0.422 nan 8.300 nan 0.000 0.490 96 H N -0.106 119.235 119.070 0.452 0.000 2.667 96 H HA 0.348 4.868 4.556 -0.060 0.000 0.353 96 H C -1.565 174.023 175.328 0.434 0.000 1.072 96 H CA -0.911 55.259 56.048 0.203 0.000 1.214 96 H CB 2.177 32.045 29.762 0.177 0.000 1.600 96 H HN 0.812 nan 8.280 nan 0.000 0.527 97 W N 1.749 123.285 121.300 0.393 0.000 3.018 97 W HA 0.706 5.317 4.660 -0.080 0.000 0.352 97 W C -0.912 175.820 176.519 0.356 0.000 1.230 97 W CA -1.286 56.262 57.345 0.338 0.000 1.162 97 W CB 0.592 30.275 29.460 0.372 0.000 1.483 97 W HN 0.700 nan 8.180 nan 0.000 0.584 98 G N -0.387 108.688 108.800 0.458 0.000 2.735 98 G HA2 0.445 4.366 3.960 -0.066 0.000 0.301 98 G HA3 0.445 4.366 3.960 -0.066 0.000 0.301 98 G C -0.022 175.109 174.900 0.385 0.000 1.279 98 G CA -0.490 44.847 45.100 0.394 0.000 1.019 98 G HN 0.936 nan 8.290 nan 0.000 0.497 99 S N -1.371 114.512 115.700 0.305 0.000 2.593 99 S HA 0.355 4.785 4.470 -0.066 0.000 0.217 99 S C 0.498 175.205 174.600 0.178 0.000 0.966 99 S CA -0.000 58.343 58.200 0.239 0.000 0.914 99 S CB -0.384 62.938 63.200 0.203 0.000 0.776 99 S HN 0.313 nan 8.310 nan 0.000 0.523 100 L N 0.387 121.710 121.223 0.166 0.000 2.469 100 L HA 0.444 4.744 4.340 -0.066 0.000 0.256 100 L C -0.218 176.706 176.870 0.090 0.000 1.006 100 L CA -0.848 54.057 54.840 0.108 0.000 0.832 100 L CB 1.715 43.828 42.059 0.090 0.000 1.421 100 L HN -0.177 nan 8.230 nan 0.000 0.410 101 D N 1.233 121.666 120.400 0.055 0.000 2.264 101 D HA -0.074 4.526 4.640 -0.066 0.000 0.208 101 D C 1.614 177.919 176.300 0.008 0.000 0.966 101 D CA 1.290 55.312 54.000 0.037 0.000 0.864 101 D CB 0.172 40.983 40.800 0.017 0.000 0.933 101 D HN 0.809 nan 8.370 nan 0.000 0.499 102 G N 0.228 109.023 108.800 -0.008 0.000 3.181 102 G HA2 0.012 3.932 3.960 -0.066 0.000 0.219 102 G HA3 0.012 3.932 3.960 -0.066 0.000 0.219 102 G C 0.367 175.213 174.900 -0.090 0.000 1.182 102 G CA -0.101 44.966 45.100 -0.054 0.000 0.791 102 G HN 0.330 nan 8.290 nan 0.000 0.537 103 Q N -2.918 116.834 119.800 -0.080 0.000 2.472 103 Q HA 0.595 4.895 4.340 -0.066 0.000 0.281 103 Q C -0.011 175.861 176.000 -0.213 0.000 0.997 103 Q CA -0.499 55.171 55.803 -0.222 0.000 0.828 103 Q CB 1.584 30.232 28.738 -0.151 0.000 1.443 103 Q HN 0.312 nan 8.270 nan 0.000 0.390 104 G N 0.886 109.356 108.800 -0.551 0.000 3.611 104 G HA2 -0.125 3.795 3.960 -0.066 0.000 0.217 104 G HA3 -0.125 3.795 3.960 -0.066 0.000 0.217 104 G C 0.035 174.811 174.900 -0.207 0.000 1.023 104 G CA 0.127 45.048 45.100 -0.299 0.000 0.887 104 G HN 1.096 nan 8.290 nan 0.000 0.420 105 S N 0.551 116.178 115.700 -0.121 0.000 2.593 105 S HA 0.565 4.995 4.470 -0.066 0.000 0.269 105 S C 0.818 175.427 174.600 0.016 0.000 1.334 105 S CA 0.610 58.881 58.200 0.118 0.000 1.015 105 S CB 2.067 65.450 63.200 0.305 0.000 0.912 105 S HN 0.370 nan 8.310 nan 0.000 0.541 106 E N 0.662 120.970 120.200 0.179 0.000 2.065 106 E HA 0.032 4.342 4.350 -0.066 0.000 0.191 106 E C -0.125 176.488 176.600 0.022 0.000 0.960 106 E CA 0.477 56.942 56.400 0.108 0.000 0.824 106 E CB -0.216 29.503 29.700 0.032 0.000 0.793 106 E HN 0.768 nan 8.360 nan 0.000 0.459 107 H N 0.833 119.996 119.070 0.156 0.000 2.707 107 H HA 0.118 4.633 4.556 -0.067 0.000 0.359 107 H C 0.003 175.446 175.328 0.192 0.000 1.113 107 H CA 0.425 56.566 56.048 0.154 0.000 1.422 107 H CB 0.868 30.757 29.762 0.211 0.000 1.443 107 H HN 0.037 nan 8.280 nan 0.000 0.591 108 T N -0.716 113.917 114.554 0.132 0.000 2.924 108 T HA 0.623 4.933 4.350 -0.066 0.000 0.291 108 T C -0.673 173.987 174.700 -0.067 0.000 1.045 108 T CA -1.026 61.059 62.100 -0.026 0.000 1.015 108 T CB 1.367 70.188 68.868 -0.078 0.000 1.103 108 T HN 0.267 nan 8.240 nan 0.000 0.496 109 V N 2.199 122.031 119.914 -0.136 0.000 2.376 109 V HA 0.350 4.430 4.120 -0.066 0.000 0.287 109 V C -0.526 175.488 176.094 -0.132 0.000 1.015 109 V CA -0.607 61.603 62.300 -0.150 0.000 0.834 109 V CB 0.820 32.602 31.823 -0.068 0.000 1.001 109 V HN 1.097 nan 8.190 nan 0.000 0.428 110 D N 4.710 125.027 120.400 -0.139 0.000 2.708 110 D HA -0.177 4.423 4.640 -0.066 0.000 0.236 110 D C 1.056 177.305 176.300 -0.086 0.000 1.146 110 D CA 1.003 54.945 54.000 -0.096 0.000 0.662 110 D CB -0.462 40.295 40.800 -0.072 0.000 1.059 110 D HN 0.779 nan 8.370 nan 0.000 0.428 111 K N -2.704 117.638 120.400 -0.097 0.000 3.553 111 K HA -0.251 4.029 4.320 -0.066 0.000 0.303 111 K C 0.510 177.040 176.600 -0.117 0.000 1.327 111 K CA 1.311 57.544 56.287 -0.091 0.000 0.983 111 K CB -1.348 31.112 32.500 -0.067 0.000 1.275 111 K HN 0.584 nan 8.250 nan 0.000 0.453 112 K N 2.433 122.743 120.400 -0.149 0.000 2.312 112 K HA 0.151 4.432 4.320 -0.066 0.000 0.287 112 K C -0.484 175.962 176.600 -0.257 0.000 1.062 112 K CA -0.021 56.135 56.287 -0.219 0.000 0.934 112 K CB 0.530 32.866 32.500 -0.273 0.000 1.027 112 K HN -0.031 nan 8.250 nan 0.000 0.478 113 K N 3.645 123.889 120.400 -0.260 0.000 2.159 113 K HA 0.189 4.469 4.320 -0.066 0.000 0.266 113 K C -0.770 175.675 176.600 -0.258 0.000 0.975 113 K CA -0.648 55.497 56.287 -0.237 0.000 0.865 113 K CB 0.993 33.327 32.500 -0.277 0.000 1.087 113 K HN 0.406 nan 8.250 nan 0.000 0.446 114 Y N -0.004 120.162 120.300 -0.224 0.000 2.418 114 Y HA 0.151 4.661 4.550 -0.067 0.000 0.327 114 Y C 1.528 177.401 175.900 -0.045 0.000 1.309 114 Y CA -0.066 57.962 58.100 -0.121 0.000 1.423 114 Y CB 0.899 39.306 38.460 -0.089 0.000 1.423 114 Y HN 0.743 nan 8.280 nan 0.000 0.532 115 A N 0.486 123.433 122.820 0.211 0.000 2.014 115 A HA 0.392 4.672 4.320 -0.066 0.000 0.218 115 A C 0.717 178.444 177.584 0.239 0.000 1.163 115 A CA 1.507 53.639 52.037 0.158 0.000 0.652 115 A CB -0.541 18.532 19.000 0.122 0.000 0.808 115 A HN 0.713 nan 8.150 nan 0.000 0.449 116 A N -1.641 121.369 122.820 0.316 0.000 2.564 116 A HA 0.664 4.944 4.320 -0.066 0.000 0.291 116 A C -1.089 176.759 177.584 0.439 0.000 1.102 116 A CA -0.180 52.115 52.037 0.430 0.000 0.660 116 A CB 0.694 20.009 19.000 0.525 0.000 1.283 116 A HN 0.223 nan 8.150 nan 0.000 0.430 117 E N 0.014 120.495 120.200 0.468 0.000 2.291 117 E HA 0.482 4.792 4.350 -0.066 0.000 0.276 117 E C -2.059 174.658 176.600 0.195 0.000 0.896 117 E CA -0.644 55.955 56.400 0.332 0.000 0.774 117 E CB 1.671 31.558 29.700 0.312 0.000 1.227 117 E HN 0.788 nan 8.360 nan 0.000 0.413 118 L N 4.978 126.237 121.223 0.060 0.000 2.276 118 L HA 0.388 4.688 4.340 -0.066 0.000 0.286 118 L C -1.369 175.446 176.870 -0.092 0.000 1.061 118 L CA 0.018 54.694 54.840 -0.273 0.000 0.807 118 L CB 0.720 42.571 42.059 -0.347 0.000 1.177 118 L HN 0.607 nan 8.230 nan 0.000 0.429 119 H N 5.735 124.627 119.070 -0.295 0.000 2.551 119 H HA 0.453 4.968 4.556 -0.068 0.000 0.321 119 H C -0.992 174.204 175.328 -0.220 0.000 1.028 119 H CA -0.888 55.039 56.048 -0.201 0.000 1.215 119 H CB 1.324 30.933 29.762 -0.255 0.000 1.414 119 H HN 0.497 nan 8.280 nan 0.000 0.480 120 L N 4.789 126.034 121.223 0.037 0.000 2.283 120 L HA 0.224 4.524 4.340 -0.066 0.000 0.281 120 L C -0.421 176.467 176.870 0.029 0.000 1.033 120 L CA -0.635 54.226 54.840 0.035 0.000 0.848 120 L CB 1.111 43.220 42.059 0.084 0.000 1.226 120 L HN 0.382 nan 8.230 nan 0.000 0.429 121 V N 2.742 122.643 119.914 -0.021 0.000 2.432 121 V HA 0.278 4.358 4.120 -0.066 0.000 0.271 121 V C -0.253 175.772 176.094 -0.115 0.000 1.046 121 V CA -0.467 61.837 62.300 0.006 0.000 0.945 121 V CB 0.331 32.225 31.823 0.119 0.000 0.992 121 V HN 0.610 nan 8.190 nan 0.000 0.471 122 H N 3.524 122.635 119.070 0.068 0.000 2.747 122 H HA 0.699 5.217 4.556 -0.064 0.000 0.371 122 H C -0.644 174.870 175.328 0.310 0.000 1.161 122 H CA -0.684 55.449 56.048 0.142 0.000 1.167 122 H CB 1.740 31.541 29.762 0.065 0.000 1.732 122 H HN 0.789 nan 8.280 nan 0.000 0.544 123 W N 0.866 122.343 121.300 0.295 0.000 2.936 123 W HA 0.420 5.041 4.660 -0.065 0.000 0.338 123 W C -0.923 175.644 176.519 0.080 0.000 1.121 123 W CA -0.904 56.575 57.345 0.225 0.000 1.209 123 W CB 1.061 30.591 29.460 0.116 0.000 1.420 123 W HN 0.436 nan 8.180 nan 0.000 0.516 124 N N 3.284 122.013 118.700 0.049 0.000 2.427 124 N HA 0.003 4.703 4.740 -0.066 0.000 0.269 124 N C 0.705 176.025 175.510 -0.318 0.000 1.235 124 N CA 0.628 53.333 53.050 -0.576 0.000 0.934 124 N CB 0.860 39.118 38.487 -0.381 0.000 1.121 124 N HN 0.530 nan 8.380 nan 0.000 0.480 128 Y N 2.130 122.479 120.300 0.082 0.000 2.529 128 Y HA 0.265 4.775 4.550 -0.067 0.000 0.290 128 Y C 1.959 177.960 175.900 0.168 0.000 1.177 128 Y CA 1.037 59.210 58.100 0.122 0.000 1.305 128 Y CB 0.433 38.967 38.460 0.122 0.000 1.047 128 Y HN 0.528 nan 8.280 nan 0.000 0.522 129 G N 0.457 109.465 108.800 0.346 0.000 2.708 129 G HA2 -0.346 3.574 3.960 -0.066 0.000 0.229 129 G HA3 -0.346 3.574 3.960 -0.066 0.000 0.229 129 G C -0.088 174.999 174.900 0.312 0.000 1.236 129 G CA 0.598 45.876 45.100 0.297 0.000 0.749 129 G HN 0.530 nan 8.290 nan 0.000 0.515 130 D N -1.772 118.640 120.400 0.020 0.000 2.599 130 D HA 0.564 5.164 4.640 -0.066 0.000 0.252 130 D C 0.915 176.682 176.300 -0.888 0.000 1.232 130 D CA -0.045 53.611 54.000 -0.573 0.000 0.819 130 D CB 1.048 41.691 40.800 -0.263 0.000 1.401 130 D HN 0.479 nan 8.370 nan 0.000 0.429 131 V N 1.115 120.263 119.914 -1.276 0.000 2.469 131 V HA -0.047 4.034 4.120 -0.066 0.000 0.251 131 V C 2.409 178.286 176.094 -0.361 0.000 1.064 131 V CA 2.225 64.009 62.300 -0.860 0.000 1.066 131 V CB -1.082 30.303 31.823 -0.730 0.000 0.667 131 V HN 0.827 nan 8.190 nan 0.000 0.461 132 G N 0.162 108.786 108.800 -0.292 0.000 2.422 132 G HA2 -0.204 3.716 3.960 -0.066 0.000 0.218 132 G HA3 -0.204 3.716 3.960 -0.066 0.000 0.218 132 G C 1.657 176.483 174.900 -0.123 0.000 1.146 132 G CA 0.591 45.593 45.100 -0.163 0.000 0.769 132 G HN 0.417 nan 8.290 nan 0.000 0.547 133 K N 0.920 121.255 120.400 -0.109 0.000 2.116 133 K HA 0.205 4.485 4.320 -0.066 0.000 0.203 133 K C 2.816 179.333 176.600 -0.139 0.000 1.052 133 K CA 0.953 57.196 56.287 -0.073 0.000 0.952 133 K CB -0.829 31.684 32.500 0.022 0.000 0.729 133 K HN 0.236 nan 8.250 nan 0.000 0.446 134 A N 1.749 124.532 122.820 -0.061 0.000 1.978 134 A HA -0.139 4.141 4.320 -0.066 0.000 0.220 134 A C 2.202 179.713 177.584 -0.122 0.000 1.170 134 A CA 1.958 53.968 52.037 -0.045 0.000 0.636 134 A CB -0.841 18.307 19.000 0.247 0.000 0.810 134 A HN 0.169 nan 8.150 nan 0.000 0.448 135 V N -2.927 116.927 119.914 -0.099 0.000 3.510 135 V HA -0.063 4.017 4.120 -0.066 0.000 0.270 135 V C 1.277 177.312 176.094 -0.098 0.000 1.201 135 V CA 1.592 63.843 62.300 -0.081 0.000 1.166 135 V CB -0.925 30.859 31.823 -0.064 0.000 0.825 135 V HN 0.639 nan 8.190 nan 0.000 0.484 136 Q N 0.036 119.749 119.800 -0.146 0.000 2.247 136 Q HA 0.296 4.596 4.340 -0.066 0.000 0.204 136 Q C -0.202 175.693 176.000 -0.176 0.000 0.872 136 Q CA -0.058 55.666 55.803 -0.131 0.000 0.951 136 Q CB 0.519 29.186 28.738 -0.119 0.000 1.099 136 Q HN 0.625 nan 8.270 nan 0.000 0.501 137 Q N 0.445 120.098 119.800 -0.244 0.000 2.377 137 Q HA 0.233 4.533 4.340 -0.066 0.000 0.271 137 Q C -1.999 173.935 176.000 -0.109 0.000 1.077 137 Q CA -2.244 53.403 55.803 -0.260 0.000 0.820 137 Q CB 1.447 29.798 28.738 -0.645 0.000 1.347 137 Q HN -0.108 nan 8.270 nan 0.000 0.444 138 P HA -0.135 nan 4.420 nan 0.000 0.222 138 P C 0.028 177.359 177.300 0.051 0.000 1.147 138 P CA 1.338 64.447 63.100 0.015 0.000 0.790 138 P CB 0.415 32.134 31.700 0.031 0.000 0.780 139 D N -1.704 118.753 120.400 0.095 0.000 2.804 139 D HA 0.146 4.746 4.640 -0.066 0.000 0.308 139 D C 1.451 177.933 176.300 0.302 0.000 1.371 139 D CA -0.508 53.603 54.000 0.186 0.000 0.823 139 D CB -0.817 40.112 40.800 0.215 0.000 1.126 139 D HN -0.006 nan 8.370 nan 0.000 0.467 140 G N 0.308 109.215 108.800 0.180 0.000 2.403 140 G HA2 0.116 4.036 3.960 -0.066 0.000 0.216 140 G HA3 0.116 4.036 3.960 -0.066 0.000 0.216 140 G C 0.687 175.790 174.900 0.340 0.000 1.154 140 G CA 0.361 45.594 45.100 0.222 0.000 0.784 140 G HN 0.286 nan 8.290 nan 0.000 0.538 141 L N -0.358 121.009 121.223 0.241 0.000 2.323 141 L HA 0.768 5.068 4.340 -0.066 0.000 0.265 141 L C -0.584 176.297 176.870 0.018 0.000 1.012 141 L CA -1.145 53.816 54.840 0.202 0.000 0.820 141 L CB 2.404 44.489 42.059 0.044 0.000 1.334 141 L HN 0.044 nan 8.230 nan 0.000 0.427 142 A N 1.615 124.372 122.820 -0.105 0.000 2.402 142 A HA 0.718 4.999 4.320 -0.066 0.000 0.291 142 A C -1.222 176.166 177.584 -0.327 0.000 1.051 142 A CA -0.411 51.380 52.037 -0.410 0.000 0.716 142 A CB 1.562 20.078 19.000 -0.806 0.000 1.223 142 A HN 0.326 nan 8.150 nan 0.000 0.425 143 V N 3.050 122.626 119.914 -0.564 0.000 2.448 143 V HA 0.421 4.501 4.120 -0.066 0.000 0.295 143 V C -0.496 175.408 176.094 -0.316 0.000 1.025 143 V CA -0.583 61.408 62.300 -0.515 0.000 0.859 143 V CB 1.464 32.613 31.823 -1.124 0.000 0.988 143 V HN 0.805 nan 8.190 nan 0.000 0.431 144 L N 4.837 126.006 121.223 -0.091 0.000 2.260 144 L HA 0.727 5.027 4.340 -0.066 0.000 0.289 144 L C 0.674 177.576 176.870 0.053 0.000 1.057 144 L CA 0.466 55.282 54.840 -0.040 0.000 0.811 144 L CB 0.701 42.755 42.059 -0.007 0.000 1.184 144 L HN 0.757 nan 8.230 nan 0.000 0.429 145 G N 6.480 115.330 108.800 0.084 0.000 2.335 145 G HA2 0.611 4.531 3.960 -0.066 0.000 0.316 145 G HA3 0.611 4.531 3.960 -0.066 0.000 0.316 145 G C -0.801 174.007 174.900 -0.154 0.000 1.129 145 G CA -0.410 44.739 45.100 0.083 0.000 0.899 145 G HN 0.568 nan 8.290 nan 0.000 0.448 146 I N 1.779 122.258 120.570 -0.150 0.000 2.466 146 I HA 0.318 4.448 4.170 -0.066 0.000 0.289 146 I C -0.847 175.172 176.117 -0.163 0.000 1.026 146 I CA -0.705 60.486 61.300 -0.183 0.000 1.078 146 I CB 2.106 40.068 38.000 -0.064 0.000 1.249 146 I HN 0.231 nan 8.210 nan 0.000 0.429 147 F N 5.952 125.855 119.950 -0.078 0.000 2.399 147 F HA 0.391 4.878 4.527 -0.067 0.000 0.342 147 F C -0.051 175.671 175.800 -0.131 0.000 1.106 147 F CA -0.469 57.398 58.000 -0.222 0.000 1.196 147 F CB 0.751 39.285 39.000 -0.776 0.000 1.163 147 F HN 0.146 nan 8.300 nan 0.000 0.547 148 L N 3.568 124.927 121.223 0.226 0.000 2.322 148 L HA 0.441 4.741 4.340 -0.066 0.000 0.281 148 L C -0.206 176.824 176.870 0.266 0.000 1.014 148 L CA -0.627 54.345 54.840 0.220 0.000 0.815 148 L CB 1.546 43.759 42.059 0.257 0.000 1.247 148 L HN 0.534 nan 8.230 nan 0.000 0.421 149 K N 2.330 122.873 120.400 0.238 0.000 2.259 149 K HA 0.664 4.945 4.320 -0.066 0.000 0.249 149 K C -1.280 175.395 176.600 0.124 0.000 0.942 149 K CA -0.708 55.733 56.287 0.257 0.000 0.816 149 K CB 1.964 34.649 32.500 0.308 0.000 1.155 149 K HN 0.298 nan 8.250 nan 0.000 0.428 150 V N 3.575 123.537 119.914 0.080 0.000 2.455 150 V HA 0.423 4.503 4.120 -0.066 0.000 0.273 150 V C 0.753 176.863 176.094 0.026 0.000 1.045 150 V CA 0.836 63.154 62.300 0.030 0.000 0.976 150 V CB 0.420 32.249 31.823 0.009 0.000 0.993 150 V HN 1.084 nan 8.190 nan 0.000 0.475 151 G N 3.840 112.650 108.800 0.017 0.000 2.947 151 G HA2 0.216 4.136 3.960 -0.066 0.000 0.115 151 G HA3 0.216 4.136 3.960 -0.066 0.000 0.115 151 G C -0.255 174.650 174.900 0.009 0.000 1.214 151 G CA -0.082 45.027 45.100 0.016 0.000 1.324 151 G HN 0.544 nan 8.290 nan 0.000 0.645 152 S N 0.743 116.452 115.700 0.015 0.000 2.585 152 S HA 0.587 5.018 4.470 -0.066 0.000 0.273 152 S C 0.645 175.252 174.600 0.012 0.000 1.339 152 S CA 0.214 58.421 58.200 0.012 0.000 1.028 152 S CB 1.300 64.510 63.200 0.017 0.000 0.906 152 S HN 1.227 nan 8.310 nan 0.000 0.528 153 A N 1.577 124.402 122.820 0.009 0.000 2.445 153 A HA 0.426 4.707 4.320 -0.066 0.000 0.242 153 A C 0.163 177.764 177.584 0.028 0.000 1.075 153 A CA -0.191 51.852 52.037 0.011 0.000 0.777 153 A CB 0.020 19.025 19.000 0.009 0.000 1.013 153 A HN 0.589 nan 8.150 nan 0.000 0.493 154 K N 3.158 123.582 120.400 0.041 0.000 2.316 154 K HA 0.473 4.753 4.320 -0.066 0.000 0.267 154 K C -2.323 174.327 176.600 0.083 0.000 1.025 154 K CA -2.096 54.231 56.287 0.067 0.000 0.896 154 K CB 1.203 33.756 32.500 0.089 0.000 1.124 154 K HN 0.292 nan 8.250 nan 0.000 0.451 155 P HA -0.155 nan 4.420 nan 0.000 0.213 155 P C 0.946 178.318 177.300 0.120 0.000 1.170 155 P CA 1.531 64.678 63.100 0.078 0.000 0.902 155 P CB 0.122 31.854 31.700 0.055 0.000 0.789 156 G N -0.835 108.041 108.800 0.126 0.000 2.537 156 G HA2 -0.232 3.688 3.960 -0.066 0.000 0.220 156 G HA3 -0.232 3.688 3.960 -0.066 0.000 0.220 156 G C 1.357 176.475 174.900 0.362 0.000 1.111 156 G CA 0.381 45.588 45.100 0.179 0.000 0.748 156 G HN 0.229 nan 8.290 nan 0.000 0.564 157 L N -0.520 120.886 121.223 0.306 0.000 2.416 157 L HA 0.273 4.573 4.340 -0.066 0.000 0.216 157 L C 2.588 179.635 176.870 0.295 0.000 1.098 157 L CA 1.079 56.131 54.840 0.352 0.000 0.840 157 L CB -0.048 42.163 42.059 0.253 0.000 0.981 157 L HN 0.181 nan 8.230 nan 0.000 0.462 158 Q N 0.285 120.218 119.800 0.222 0.000 2.135 158 Q HA -0.247 4.053 4.340 -0.066 0.000 0.204 158 Q C 2.070 178.191 176.000 0.201 0.000 0.981 158 Q CA 1.899 57.801 55.803 0.165 0.000 0.856 158 Q CB -0.085 28.721 28.738 0.114 0.000 0.902 158 Q HN 0.443 nan 8.270 nan 0.000 0.425 159 K N -1.141 119.440 120.400 0.303 0.000 2.211 159 K HA -0.072 4.208 4.320 -0.066 0.000 0.203 159 K C 1.906 178.738 176.600 0.387 0.000 1.050 159 K CA 1.166 57.656 56.287 0.339 0.000 0.945 159 K CB 0.045 32.792 32.500 0.412 0.000 0.732 159 K HN 0.070 nan 8.250 nan 0.000 0.451 160 V N 0.648 120.767 119.914 0.342 0.000 2.307 160 V HA -0.200 3.880 4.120 -0.066 0.000 0.245 160 V C 2.182 178.260 176.094 -0.026 0.000 1.045 160 V CA 1.358 63.719 62.300 0.102 0.000 1.024 160 V CB -0.221 31.683 31.823 0.135 0.000 0.651 160 V HN 0.065 nan 8.190 nan 0.000 0.449 161 V N 0.357 120.304 119.914 0.056 0.000 2.392 161 V HA -0.257 3.823 4.120 -0.066 0.000 0.249 161 V C 2.161 178.235 176.094 -0.033 0.000 1.059 161 V CA 2.153 64.452 62.300 -0.002 0.000 1.051 161 V CB -0.667 31.177 31.823 0.034 0.000 0.658 161 V HN 0.581 nan 8.190 nan 0.000 0.455 162 D N -0.811 119.603 120.400 0.023 0.000 2.312 162 D HA -0.076 4.524 4.640 -0.066 0.000 0.211 162 D C 1.813 178.115 176.300 0.003 0.000 0.964 162 D CA 0.893 54.905 54.000 0.021 0.000 0.877 162 D CB 0.323 41.158 40.800 0.059 0.000 0.924 162 D HN 0.392 nan 8.370 nan 0.000 0.515 163 V N 0.267 120.173 119.914 -0.013 0.000 3.644 163 V HA 0.050 4.130 4.120 -0.066 0.000 0.267 163 V C 2.070 178.063 176.094 -0.169 0.000 1.277 163 V CA 0.213 62.487 62.300 -0.042 0.000 1.096 163 V CB 0.041 31.898 31.823 0.056 0.000 0.828 163 V HN 0.090 nan 8.190 nan 0.000 0.446 164 L N -0.202 120.869 121.223 -0.253 0.000 2.081 164 L HA -0.202 4.098 4.340 -0.066 0.000 0.212 164 L C 2.280 179.022 176.870 -0.212 0.000 1.080 164 L CA 1.946 56.581 54.840 -0.340 0.000 0.754 164 L CB -0.685 41.135 42.059 -0.398 0.000 0.893 164 L HN 0.345 nan 8.230 nan 0.000 0.433 165 D N -0.365 119.952 120.400 -0.138 0.000 2.265 165 D HA -0.145 4.456 4.640 -0.066 0.000 0.208 165 D C 2.229 178.480 176.300 -0.082 0.000 0.977 165 D CA 1.661 55.606 54.000 -0.093 0.000 0.871 165 D CB 0.144 40.907 40.800 -0.062 0.000 0.925 165 D HN 0.411 nan 8.370 nan 0.000 0.485 166 S N -0.037 115.610 115.700 -0.088 0.000 2.558 166 S HA -0.025 4.405 4.470 -0.066 0.000 0.217 166 S C 1.330 175.880 174.600 -0.083 0.000 0.975 166 S CA -0.176 57.983 58.200 -0.069 0.000 0.912 166 S CB -0.139 63.031 63.200 -0.050 0.000 0.776 166 S HN 0.249 nan 8.310 nan 0.000 0.526 167 I N -2.071 118.426 120.570 -0.121 0.000 3.569 167 I HA 0.520 4.650 4.170 -0.066 0.000 0.334 167 I C 1.055 177.105 176.117 -0.112 0.000 1.570 167 I CA -0.835 60.394 61.300 -0.119 0.000 1.082 167 I CB 0.148 38.051 38.000 -0.160 0.000 1.323 167 I HN -0.069 nan 8.210 nan 0.000 0.489 168 K N 1.528 121.872 120.400 -0.093 0.000 2.089 168 K HA -0.124 4.156 4.320 -0.066 0.000 0.210 168 K C 0.706 177.277 176.600 -0.048 0.000 1.048 168 K CA 2.070 58.313 56.287 -0.074 0.000 0.926 168 K CB -0.024 32.443 32.500 -0.054 0.000 0.714 168 K HN 0.720 nan 8.250 nan 0.000 0.448 169 T N -1.758 112.773 114.554 -0.037 0.000 2.950 169 T HA 0.242 4.552 4.350 -0.066 0.000 0.288 169 T C -0.546 174.140 174.700 -0.024 0.000 1.035 169 T CA -1.089 60.999 62.100 -0.021 0.000 1.028 169 T CB 1.877 70.736 68.868 -0.014 0.000 1.109 169 T HN 0.059 nan 8.240 nan 0.000 0.514 170 K N 0.116 120.506 120.400 -0.017 0.000 2.491 170 K HA 0.305 4.585 4.320 -0.066 0.000 0.279 170 K C 1.387 177.962 176.600 -0.041 0.000 1.026 170 K CA 1.282 57.548 56.287 -0.035 0.000 1.070 170 K CB -0.692 31.780 32.500 -0.047 0.000 0.887 170 K HN 1.090 nan 8.250 nan 0.000 0.481 171 G N 3.311 112.084 108.800 -0.044 0.000 2.234 171 G HA2 -0.223 3.697 3.960 -0.066 0.000 0.235 171 G HA3 -0.223 3.697 3.960 -0.066 0.000 0.235 171 G C -0.227 174.651 174.900 -0.036 0.000 0.997 171 G CA -0.197 44.879 45.100 -0.041 0.000 0.623 171 G HN 0.573 nan 8.290 nan 0.000 0.514 172 K N 1.607 121.984 120.400 -0.038 0.000 2.326 172 K HA 0.506 4.786 4.320 -0.066 0.000 0.275 172 K C 0.360 176.931 176.600 -0.048 0.000 1.018 172 K CA 0.741 57.004 56.287 -0.041 0.000 0.962 172 K CB 1.325 33.797 32.500 -0.047 0.000 0.953 172 K HN 0.668 nan 8.250 nan 0.000 0.475 173 S N 0.008 115.681 115.700 -0.045 0.000 2.595 173 S HA 0.817 5.247 4.470 -0.066 0.000 0.281 173 S C -1.114 173.460 174.600 -0.044 0.000 1.117 173 S CA -1.063 57.107 58.200 -0.050 0.000 0.873 173 S CB 2.179 65.356 63.200 -0.038 0.000 1.108 173 S HN 0.621 nan 8.310 nan 0.000 0.477 174 A N 1.045 123.839 122.820 -0.044 0.000 2.475 174 A HA 0.713 4.993 4.320 -0.066 0.000 0.301 174 A C -1.248 176.355 177.584 0.032 0.000 1.059 174 A CA -0.813 51.218 52.037 -0.010 0.000 0.710 174 A CB 0.884 19.875 19.000 -0.015 0.000 1.288 174 A HN 0.778 nan 8.150 nan 0.000 0.408 175 D N 0.425 120.854 120.400 0.049 0.000 2.424 175 D HA 0.350 4.950 4.640 -0.066 0.000 0.244 175 D C -1.224 175.174 176.300 0.163 0.000 1.134 175 D CA 1.265 55.304 54.000 0.066 0.000 0.881 175 D CB 0.535 41.353 40.800 0.031 0.000 1.191 175 D HN 0.308 nan 8.370 nan 0.000 0.445 176 F N 1.830 121.738 119.950 -0.070 0.000 3.050 176 F HA 0.122 4.615 4.527 -0.057 0.000 0.382 176 F C -0.218 175.546 175.800 -0.061 0.000 1.246 176 F CA -0.508 57.449 58.000 -0.072 0.000 1.217 176 F CB 0.597 39.519 39.000 -0.130 0.000 1.795 176 F HN 0.118 nan 8.300 nan 0.000 0.622 177 T N -0.815 113.639 114.554 -0.168 0.000 2.944 177 T HA 0.392 4.702 4.350 -0.066 0.000 0.284 177 T C 0.244 174.843 174.700 -0.167 0.000 1.010 177 T CA -0.551 61.473 62.100 -0.127 0.000 1.025 177 T CB 1.421 70.251 68.868 -0.063 0.000 1.079 177 T HN 0.464 nan 8.240 nan 0.000 0.516 178 N N -1.249 117.407 118.700 -0.073 0.000 2.725 178 N HA -0.180 4.521 4.740 -0.066 0.000 0.249 178 N C -1.041 174.448 175.510 -0.035 0.000 1.103 178 N CA 0.488 53.512 53.050 -0.044 0.000 0.707 178 N CB -1.812 36.641 38.487 -0.056 0.000 1.043 178 N HN 0.643 nan 8.380 nan 0.000 0.553 179 F N 1.337 121.214 119.950 -0.122 0.000 2.404 179 F HA 0.352 4.844 4.527 -0.059 0.000 0.345 179 F C 0.271 176.168 175.800 0.161 0.000 1.110 179 F CA -0.984 57.009 58.000 -0.012 0.000 1.130 179 F CB 0.809 39.850 39.000 0.069 0.000 1.129 179 F HN -0.032 nan 8.300 nan 0.000 0.500 180 D N 8.193 128.185 120.400 -0.681 0.000 2.373 180 D HA 0.301 4.901 4.640 -0.066 0.000 0.227 180 D C -1.945 174.107 176.300 -0.413 0.000 1.091 180 D CA -2.422 51.373 54.000 -0.340 0.000 0.840 180 D CB 1.853 42.511 40.800 -0.236 0.000 1.060 180 D HN 0.261 nan 8.370 nan 0.000 0.502 181 P HA -0.019 nan 4.420 nan 0.000 0.223 181 P C 1.042 178.430 177.300 0.145 0.000 1.151 181 P CA 0.603 63.834 63.100 0.219 0.000 0.787 181 P CB 0.283 32.021 31.700 0.064 0.000 0.788 182 R N -0.507 120.079 120.500 0.143 0.000 2.303 182 R HA -0.008 4.292 4.340 -0.066 0.000 0.225 182 R C 2.236 178.565 176.300 0.049 0.000 1.114 182 R CA 1.187 57.360 56.100 0.122 0.000 1.007 182 R CB -1.057 29.295 30.300 0.086 0.000 0.861 182 R HN 0.248 nan 8.270 nan 0.000 0.471 183 G N 0.204 109.010 108.800 0.010 0.000 2.744 183 G HA2 -0.059 3.861 3.960 -0.066 0.000 0.211 183 G HA3 -0.059 3.861 3.960 -0.066 0.000 0.211 183 G C 1.077 176.026 174.900 0.081 0.000 1.143 183 G CA 0.017 45.129 45.100 0.019 0.000 0.788 183 G HN 0.178 nan 8.290 nan 0.000 0.534 184 L N 0.109 121.389 121.223 0.096 0.000 2.728 184 L HA 0.423 4.724 4.340 -0.066 0.000 0.238 184 L C 0.173 177.076 176.870 0.054 0.000 1.143 184 L CA -0.185 54.714 54.840 0.099 0.000 0.937 184 L CB 0.247 42.347 42.059 0.068 0.000 1.225 184 L HN 0.023 nan 8.230 nan 0.000 0.507 185 L N 1.738 122.987 121.223 0.042 0.000 2.307 185 L HA 0.413 4.713 4.340 -0.066 0.000 0.282 185 L C -1.731 175.143 176.870 0.007 0.000 1.051 185 L CA -1.795 53.054 54.840 0.014 0.000 0.804 185 L CB 0.955 43.013 42.059 -0.002 0.000 1.197 185 L HN -0.123 nan 8.230 nan 0.000 0.431 186 P HA 0.099 nan 4.420 nan 0.000 0.275 186 P C -0.011 177.275 177.300 -0.023 0.000 1.270 186 P CA -0.349 62.746 63.100 -0.009 0.000 0.791 186 P CB 0.895 32.583 31.700 -0.020 0.000 1.089 187 E N -0.625 119.560 120.200 -0.026 0.000 2.028 187 E HA -0.064 4.247 4.350 -0.066 0.000 0.191 187 E C 0.944 177.515 176.600 -0.049 0.000 0.988 187 E CA 1.042 57.422 56.400 -0.033 0.000 0.799 187 E CB -0.271 29.410 29.700 -0.031 0.000 0.755 187 E HN 0.327 nan 8.360 nan 0.000 0.447 188 S N -0.163 115.497 115.700 -0.067 0.000 2.616 188 S HA 0.276 4.706 4.470 -0.066 0.000 0.277 188 S C 0.317 174.862 174.600 -0.092 0.000 1.234 188 S CA -0.542 57.604 58.200 -0.090 0.000 1.028 188 S CB 0.638 63.759 63.200 -0.131 0.000 0.988 188 S HN 0.140 nan 8.310 nan 0.000 0.522 189 L N 2.744 123.920 121.223 -0.079 0.000 3.017 189 L HA 0.340 4.640 4.340 -0.066 0.000 0.255 189 L C -0.368 176.506 176.870 0.008 0.000 1.247 189 L CA -0.318 54.498 54.840 -0.041 0.000 1.038 189 L CB 0.117 42.159 42.059 -0.029 0.000 1.380 189 L HN 0.515 nan 8.230 nan 0.000 0.548 190 D N 1.260 121.574 120.400 -0.143 0.000 2.414 190 D HA 0.277 4.878 4.640 -0.066 0.000 0.242 190 D C -0.441 175.717 176.300 -0.237 0.000 1.129 190 D CA 0.667 54.497 54.000 -0.285 0.000 0.885 190 D CB 0.882 41.281 40.800 -0.668 0.000 1.198 190 D HN 0.141 nan 8.370 nan 0.000 0.437 191 Y N -1.216 118.994 120.300 -0.150 0.000 2.655 191 Y HA 0.645 5.156 4.550 -0.066 0.000 0.336 191 Y C -1.476 174.440 175.900 0.026 0.000 1.154 191 Y CA -1.427 56.602 58.100 -0.118 0.000 1.055 191 Y CB 1.107 39.550 38.460 -0.028 0.000 1.295 191 Y HN 0.220 nan 8.280 nan 0.000 0.465 192 W N 0.704 122.303 121.300 0.498 0.000 2.689 192 W HA 0.636 5.256 4.660 -0.068 0.000 0.340 192 W C -0.810 175.967 176.519 0.430 0.000 1.060 192 W CA -0.769 56.794 57.345 0.364 0.000 1.218 192 W CB 2.353 31.982 29.460 0.283 0.000 1.410 192 W HN 0.720 nan 8.180 nan 0.000 0.528 193 T N 2.354 117.267 114.554 0.598 0.000 2.909 193 T HA 0.698 5.009 4.350 -0.066 0.000 0.299 193 T C -1.788 173.169 174.700 0.428 0.000 1.073 193 T CA -0.223 62.135 62.100 0.430 0.000 0.999 193 T CB 1.527 70.590 68.868 0.324 0.000 1.098 193 T HN 0.333 nan 8.240 nan 0.000 0.477 194 Y N 1.826 122.251 120.300 0.209 0.000 2.620 194 Y HA 0.677 5.187 4.550 -0.067 0.000 0.331 194 Y C -3.283 172.738 175.900 0.202 0.000 1.173 194 Y CA -2.233 55.971 58.100 0.173 0.000 1.076 194 Y CB 0.667 39.215 38.460 0.147 0.000 1.336 194 Y HN 0.409 nan 8.280 nan 0.000 0.459 195 P HA 0.472 nan 4.420 nan 0.000 0.282 195 P C -0.387 176.986 177.300 0.120 0.000 1.262 195 P CA 0.561 63.697 63.100 0.059 0.000 0.773 195 P CB 1.837 33.605 31.700 0.115 0.000 0.879 196 G N 1.794 110.652 108.800 0.096 0.000 3.039 196 G HA2 0.659 4.580 3.960 -0.066 0.000 0.202 196 G HA3 0.659 4.580 3.960 -0.066 0.000 0.202 196 G C -0.909 174.147 174.900 0.261 0.000 1.151 196 G CA -0.254 45.016 45.100 0.283 0.000 0.836 196 G HN 0.672 nan 8.290 nan 0.000 0.598 197 S N -1.605 114.330 115.700 0.392 0.000 2.688 197 S HA 0.677 5.107 4.470 -0.066 0.000 0.275 197 S C -0.863 173.941 174.600 0.340 0.000 1.175 197 S CA -0.775 57.578 58.200 0.255 0.000 0.818 197 S CB 0.866 64.168 63.200 0.170 0.000 1.157 197 S HN 0.626 nan 8.310 nan 0.000 0.482 198 L N 1.625 122.946 121.223 0.164 0.000 2.426 198 L HA 0.305 4.605 4.340 -0.066 0.000 0.271 198 L C 1.639 178.618 176.870 0.181 0.000 1.169 198 L CA 0.041 54.975 54.840 0.157 0.000 0.836 198 L CB 0.840 42.907 42.059 0.014 0.000 1.112 198 L HN 1.086 nan 8.230 nan 0.000 0.465 199 T N -3.179 111.534 114.554 0.265 0.000 3.144 199 T HA 0.083 4.393 4.350 -0.066 0.000 0.249 199 T C 0.474 175.270 174.700 0.161 0.000 1.089 199 T CA 0.037 62.278 62.100 0.236 0.000 0.989 199 T CB -0.418 68.614 68.868 0.273 0.000 0.992 199 T HN 0.732 nan 8.240 nan 0.000 0.540 200 T N -1.456 113.030 114.554 -0.114 0.000 2.896 200 T HA 0.621 4.932 4.350 -0.066 0.000 0.297 200 T C -3.438 170.637 174.700 -1.042 0.000 1.108 200 T CA -2.385 59.292 62.100 -0.705 0.000 1.004 200 T CB 1.801 70.381 68.868 -0.480 0.000 1.159 200 T HN -0.252 nan 8.240 nan 0.000 0.499 201 P HA 0.178 nan 4.420 nan 0.000 0.266 201 P C -1.843 174.826 177.300 -1.051 0.000 1.193 201 P CA -0.959 61.025 63.100 -1.860 0.000 0.770 201 P CB 0.011 29.909 31.700 -3.003 0.000 0.836 202 P HA 0.025 nan 4.420 nan 0.000 0.234 202 P C 0.138 177.200 177.300 -0.397 0.000 1.167 202 P CA 0.482 63.243 63.100 -0.563 0.000 0.763 202 P CB -0.163 31.459 31.700 -0.131 0.000 0.835 203 L N -3.818 117.185 121.223 -0.367 0.000 4.040 203 L HA -0.206 4.095 4.340 -0.066 0.000 0.410 203 L C -0.040 176.803 176.870 -0.045 0.000 1.187 203 L CA -0.097 54.642 54.840 -0.167 0.000 0.956 203 L CB -2.489 39.488 42.059 -0.136 0.000 2.022 203 L HN 0.065 nan 8.230 nan 0.000 0.897 204 L N 0.915 122.109 121.223 -0.049 0.000 2.540 204 L HA -0.006 4.295 4.340 -0.066 0.000 0.276 204 L C 1.241 178.122 176.870 0.017 0.000 1.212 204 L CA 0.532 55.365 54.840 -0.011 0.000 0.893 204 L CB 0.114 42.157 42.059 -0.026 0.000 1.138 204 L HN 0.168 nan 8.230 nan 0.000 0.491 205 E N 2.862 123.080 120.200 0.030 0.000 2.122 205 E HA 0.130 4.440 4.350 -0.066 0.000 0.288 205 E C -0.339 176.279 176.600 0.031 0.000 1.260 205 E CA -0.218 56.212 56.400 0.051 0.000 1.344 205 E CB 0.135 29.871 29.700 0.060 0.000 1.337 205 E HN 0.592 nan 8.360 nan 0.000 0.484 206 C N 1.385 120.694 119.300 0.014 0.000 3.101 206 C HA 0.242 4.662 4.460 -0.066 0.000 0.253 206 C C 0.164 175.144 174.990 -0.015 0.000 1.754 206 C CA -0.491 58.526 59.018 -0.001 0.000 1.756 206 C CB -0.237 27.491 27.740 -0.021 0.000 3.227 206 C HN 0.265 nan 8.230 nan 0.000 0.483 207 V N 1.107 120.993 119.914 -0.048 0.000 2.495 207 V HA 0.444 4.525 4.120 -0.066 0.000 0.298 207 V C 0.120 176.082 176.094 -0.221 0.000 1.031 207 V CA 0.073 62.261 62.300 -0.186 0.000 0.871 207 V CB 1.937 33.522 31.823 -0.397 0.000 0.988 207 V HN 0.343 nan 8.190 nan 0.000 0.432 208 T N 4.506 118.898 114.554 -0.270 0.000 2.733 208 T HA 0.323 4.633 4.350 -0.066 0.000 0.294 208 T C -0.578 173.906 174.700 -0.360 0.000 0.956 208 T CA 0.014 61.968 62.100 -0.244 0.000 0.987 208 T CB 0.134 68.873 68.868 -0.215 0.000 0.920 208 T HN 0.565 nan 8.240 nan 0.000 0.470 209 W N 3.740 124.809 121.300 -0.386 0.000 2.365 209 W HA 0.585 5.203 4.660 -0.070 0.000 0.316 209 W C -0.029 176.338 176.519 -0.252 0.000 1.164 209 W CA -0.785 56.331 57.345 -0.382 0.000 1.204 209 W CB 0.685 29.773 29.460 -0.619 0.000 1.213 209 W HN 0.449 nan 8.180 nan 0.000 0.539 210 I N 4.800 125.406 120.570 0.060 0.000 2.521 210 I HA 0.170 4.300 4.170 -0.066 0.000 0.277 210 I C -0.810 175.345 176.117 0.064 0.000 1.054 210 I CA -0.842 60.444 61.300 -0.022 0.000 1.117 210 I CB 0.771 38.592 38.000 -0.299 0.000 1.217 210 I HN -0.080 nan 8.210 nan 0.000 0.469 211 V N 6.689 126.712 119.914 0.181 0.000 2.364 211 V HA 0.338 4.418 4.120 -0.066 0.000 0.272 211 V C 0.466 176.673 176.094 0.187 0.000 1.036 211 V CA -0.534 61.833 62.300 0.112 0.000 0.880 211 V CB 1.434 33.328 31.823 0.117 0.000 0.991 211 V HN 0.494 nan 8.190 nan 0.000 0.460 212 L N 4.491 125.717 121.223 0.006 0.000 2.416 212 L HA 0.245 4.545 4.340 -0.066 0.000 0.272 212 L C 1.654 178.506 176.870 -0.030 0.000 1.161 212 L CA 0.000 54.821 54.840 -0.031 0.000 0.845 212 L CB 0.519 42.536 42.059 -0.070 0.000 1.119 212 L HN 0.707 nan 8.230 nan 0.000 0.464 213 K N 2.424 122.651 120.400 -0.289 0.000 2.057 213 K HA -0.093 4.188 4.320 -0.066 0.000 0.206 213 K C 0.722 177.278 176.600 -0.074 0.000 1.050 213 K CA 0.918 56.959 56.287 -0.411 0.000 0.935 213 K CB 0.215 32.139 32.500 -0.960 0.000 0.715 213 K HN 0.638 nan 8.250 nan 0.000 0.439 214 E N 2.364 122.493 120.200 -0.118 0.000 2.194 214 E HA 0.150 4.460 4.350 -0.066 0.000 0.284 214 E C -2.376 174.232 176.600 0.013 0.000 1.035 214 E CA -2.485 53.891 56.400 -0.040 0.000 0.836 214 E CB 1.002 30.654 29.700 -0.079 0.000 1.070 214 E HN 0.140 nan 8.360 nan 0.000 0.401 215 P HA 0.211 nan 4.420 nan 0.000 0.278 215 P C -0.322 177.010 177.300 0.055 0.000 1.258 215 P CA -0.430 62.691 63.100 0.035 0.000 0.811 215 P CB 0.968 32.660 31.700 -0.013 0.000 1.063 216 I N -2.223 118.388 120.570 0.068 0.000 2.577 216 I HA 0.511 4.641 4.170 -0.066 0.000 0.305 216 I C -0.176 175.998 176.117 0.094 0.000 0.986 216 I CA -0.742 60.604 61.300 0.076 0.000 1.189 216 I CB 1.646 39.696 38.000 0.084 0.000 1.355 216 I HN 0.065 nan 8.210 nan 0.000 0.476 217 S N 3.875 119.622 115.700 0.078 0.000 2.554 217 S HA 0.681 5.112 4.470 -0.066 0.000 0.278 217 S C -0.219 174.415 174.600 0.057 0.000 1.242 217 S CA -0.644 57.599 58.200 0.070 0.000 1.051 217 S CB 1.589 64.821 63.200 0.054 0.000 0.986 217 S HN 0.638 nan 8.310 nan 0.000 0.502 218 V N 0.258 120.193 119.914 0.036 0.000 2.925 218 V HA 0.829 4.909 4.120 -0.066 0.000 0.311 218 V C -0.031 176.042 176.094 -0.034 0.000 1.104 218 V CA -1.185 61.111 62.300 -0.007 0.000 0.954 218 V CB 1.509 33.304 31.823 -0.045 0.000 1.022 218 V HN 0.848 nan 8.190 nan 0.000 0.427 219 S N 1.784 117.452 115.700 -0.053 0.000 2.632 219 S HA 0.355 4.785 4.470 -0.066 0.000 0.267 219 S C 1.118 175.666 174.600 -0.086 0.000 1.276 219 S CA 0.276 58.445 58.200 -0.053 0.000 0.998 219 S CB 1.275 64.451 63.200 -0.040 0.000 0.953 219 S HN 0.946 nan 8.310 nan 0.000 0.547 220 S N 1.057 116.719 115.700 -0.063 0.000 2.370 220 S HA -0.128 4.302 4.470 -0.066 0.000 0.226 220 S C 1.749 176.292 174.600 -0.094 0.000 1.033 220 S CA 1.799 59.957 58.200 -0.070 0.000 1.011 220 S CB -0.645 62.531 63.200 -0.040 0.000 0.852 220 S HN 0.828 nan 8.310 nan 0.000 0.457 221 E N 1.316 121.468 120.200 -0.080 0.000 2.110 221 E HA -0.117 4.193 4.350 -0.066 0.000 0.193 221 E C 2.298 178.820 176.600 -0.131 0.000 0.988 221 E CA 0.974 57.324 56.400 -0.083 0.000 0.804 221 E CB -0.215 29.452 29.700 -0.055 0.000 0.745 221 E HN 0.538 nan 8.360 nan 0.000 0.458 222 Q N -0.032 119.672 119.800 -0.160 0.000 2.061 222 Q HA -0.138 4.162 4.340 -0.066 0.000 0.204 222 Q C 2.239 177.948 176.000 -0.484 0.000 0.984 222 Q CA 1.689 57.346 55.803 -0.243 0.000 0.846 222 Q CB -0.114 28.498 28.738 -0.210 0.000 0.902 222 Q HN 0.213 nan 8.270 nan 0.000 0.421 223 V N 0.687 120.301 119.914 -0.500 0.000 2.548 223 V HA -0.204 3.876 4.120 -0.066 0.000 0.249 223 V C 2.132 177.999 176.094 -0.379 0.000 1.055 223 V CA 0.943 62.851 62.300 -0.653 0.000 1.065 223 V CB -0.427 31.169 31.823 -0.379 0.000 0.681 223 V HN 0.233 nan 8.190 nan 0.000 0.462 224 L N 0.191 121.286 121.223 -0.213 0.000 2.042 224 L HA -0.174 4.126 4.340 -0.066 0.000 0.210 224 L C 2.470 179.282 176.870 -0.097 0.000 1.076 224 L CA 1.928 56.704 54.840 -0.108 0.000 0.749 224 L CB -0.629 41.387 42.059 -0.071 0.000 0.893 224 L HN 0.255 nan 8.230 nan 0.000 0.432 225 K N -1.693 118.632 120.400 -0.125 0.000 2.147 225 K HA -0.158 4.122 4.320 -0.066 0.000 0.205 225 K C 2.063 178.641 176.600 -0.037 0.000 1.049 225 K CA 0.999 57.241 56.287 -0.075 0.000 0.936 225 K CB -0.278 32.179 32.500 -0.071 0.000 0.722 225 K HN 0.150 nan 8.250 nan 0.000 0.446 226 F N 1.653 121.356 119.950 -0.411 0.000 2.134 226 F HA -0.107 4.387 4.527 -0.056 0.000 0.299 226 F C 2.120 177.686 175.800 -0.390 0.000 1.097 226 F CA 1.110 58.695 58.000 -0.691 0.000 1.264 226 F CB -0.707 37.465 39.000 -1.380 0.000 1.001 226 F HN -0.056 nan 8.300 nan 0.000 0.479 227 R N 0.149 120.653 120.500 0.008 0.000 2.293 227 R HA -0.119 4.181 4.340 -0.066 0.000 0.219 227 R C 1.659 178.026 176.300 0.111 0.000 1.091 227 R CA 0.776 56.984 56.100 0.180 0.000 1.004 227 R CB -0.257 30.130 30.300 0.144 0.000 0.865 227 R HN 0.273 nan 8.270 nan 0.000 0.469 228 K N 0.208 120.631 120.400 0.037 0.000 2.404 228 K HA 0.124 4.404 4.320 -0.066 0.000 0.194 228 K C 0.364 176.962 176.600 -0.004 0.000 1.023 228 K CA 0.032 56.326 56.287 0.011 0.000 1.094 228 K CB 0.291 32.781 32.500 -0.017 0.000 0.841 228 K HN 0.098 nan 8.250 nan 0.000 0.523 229 L N 0.899 122.125 121.223 0.005 0.000 2.476 229 L HA 0.076 4.376 4.340 -0.066 0.000 0.255 229 L C 0.146 176.999 176.870 -0.029 0.000 1.218 229 L CA -0.063 54.768 54.840 -0.016 0.000 0.819 229 L CB 0.365 42.439 42.059 0.024 0.000 1.119 229 L HN 0.119 nan 8.230 nan 0.000 0.485 230 N N -0.781 117.894 118.700 -0.040 0.000 2.269 230 N HA 0.261 4.961 4.740 -0.066 0.000 0.304 230 N C -0.042 175.460 175.510 -0.013 0.000 1.072 230 N CA -0.671 52.361 53.050 -0.030 0.000 0.802 230 N CB 1.817 40.311 38.487 0.012 0.000 1.348 230 N HN 0.345 nan 8.380 nan 0.000 0.484 231 F N 0.717 120.692 119.950 0.042 0.000 2.163 231 F HA -0.041 4.431 4.527 -0.092 0.000 0.297 231 F C 1.626 177.406 175.800 -0.034 0.000 1.094 231 F CA 0.462 58.465 58.000 0.005 0.000 1.290 231 F CB -0.214 38.802 39.000 0.026 0.000 1.017 231 F HN 0.500 nan 8.300 nan 0.000 0.483 232 N N 0.814 119.625 118.700 0.184 0.000 2.444 232 N HA 0.163 4.863 4.740 -0.066 0.000 0.255 232 N C 0.475 176.006 175.510 0.035 0.000 1.255 232 N CA 0.380 53.480 53.050 0.082 0.000 0.933 232 N CB 0.719 39.249 38.487 0.072 0.000 1.143 232 N HN 0.125 nan 8.380 nan 0.000 0.453 233 G N -0.515 108.289 108.800 0.007 0.000 2.563 233 G HA2 0.096 4.017 3.960 -0.066 0.000 0.283 233 G HA3 0.096 4.017 3.960 -0.066 0.000 0.283 233 G C -0.439 174.459 174.900 -0.003 0.000 1.309 233 G CA -0.560 44.535 45.100 -0.008 0.000 1.022 233 G HN 0.737 nan 8.290 nan 0.000 0.501 234 E N -0.821 119.373 120.200 -0.010 0.000 2.373 234 E HA 0.367 4.677 4.350 -0.066 0.000 0.267 234 E C 1.311 177.907 176.600 -0.006 0.000 1.032 234 E CA 0.858 57.253 56.400 -0.008 0.000 0.889 234 E CB 0.387 30.079 29.700 -0.012 0.000 0.984 234 E HN 0.911 nan 8.360 nan 0.000 0.425 235 G N 3.562 112.360 108.800 -0.003 0.000 2.253 235 G HA2 -0.298 3.623 3.960 -0.066 0.000 0.251 235 G HA3 -0.298 3.623 3.960 -0.066 0.000 0.251 235 G C 0.125 175.025 174.900 0.000 0.000 0.998 235 G CA 0.492 45.590 45.100 -0.003 0.000 0.621 235 G HN 0.599 nan 8.290 nan 0.000 0.524 236 E N 1.244 121.446 120.200 0.003 0.000 2.312 236 E HA 0.461 4.771 4.350 -0.066 0.000 0.259 236 E C -2.243 174.367 176.600 0.017 0.000 1.122 236 E CA -1.807 54.597 56.400 0.008 0.000 0.922 236 E CB 0.545 30.250 29.700 0.009 0.000 1.109 236 E HN 0.163 nan 8.360 nan 0.000 0.442 237 P HA -0.038 nan 4.420 nan 0.000 0.269 237 P C -0.915 176.411 177.300 0.043 0.000 1.215 237 P CA 0.158 63.275 63.100 0.028 0.000 0.780 237 P CB 0.416 32.132 31.700 0.027 0.000 0.898 238 E N 2.183 122.411 120.200 0.047 0.000 2.194 238 E HA 0.108 4.418 4.350 -0.066 0.000 0.284 238 E C -0.563 176.090 176.600 0.089 0.000 1.035 238 E CA -0.445 55.991 56.400 0.061 0.000 0.836 238 E CB 0.295 30.023 29.700 0.046 0.000 1.070 238 E HN 0.393 nan 8.360 nan 0.000 0.401 239 E N 5.271 125.549 120.200 0.130 0.000 2.216 239 E HA 0.279 4.589 4.350 -0.066 0.000 0.260 239 E C -0.572 176.156 176.600 0.212 0.000 0.880 239 E CA -0.750 55.769 56.400 0.199 0.000 0.765 239 E CB 1.100 30.953 29.700 0.255 0.000 1.174 239 E HN 0.417 nan 8.360 nan 0.000 0.417 240 L N 3.407 124.721 121.223 0.150 0.000 2.490 240 L HA 0.076 4.376 4.340 -0.066 0.000 0.274 240 L C 0.678 177.471 176.870 -0.128 0.000 1.201 240 L CA 0.134 55.007 54.840 0.055 0.000 0.869 240 L CB 0.409 42.519 42.059 0.085 0.000 1.123 240 L HN 0.698 nan 8.230 nan 0.000 0.484 241 M N 6.203 125.587 119.600 -0.359 0.000 2.775 241 M HA 0.313 4.753 4.480 -0.066 0.000 0.313 241 M C -0.697 175.459 176.300 -0.239 0.000 1.429 241 M CA -0.337 54.421 55.300 -0.904 0.000 1.494 241 M CB -0.107 32.120 32.600 -0.621 0.000 1.274 241 M HN 0.467 nan 8.290 nan 0.000 0.491 242 V N 0.553 120.361 119.914 -0.177 0.000 3.130 242 V HA 0.589 4.670 4.120 -0.066 0.000 0.310 242 V C -0.292 175.798 176.094 -0.006 0.000 1.158 242 V CA -0.869 61.446 62.300 0.026 0.000 1.029 242 V CB 1.922 33.880 31.823 0.224 0.000 1.057 242 V HN 0.707 nan 8.190 nan 0.000 0.436 243 D N 2.061 122.488 120.400 0.046 0.000 2.689 243 D HA -0.152 4.448 4.640 -0.066 0.000 0.237 243 D C 0.134 176.246 176.300 -0.314 0.000 1.148 243 D CA 1.362 55.433 54.000 0.117 0.000 0.656 243 D CB -0.963 39.911 40.800 0.123 0.000 1.050 243 D HN 1.049 nan 8.370 nan 0.000 0.426 244 N N 0.574 118.998 118.700 -0.460 0.000 3.250 244 N HA 0.106 4.806 4.740 -0.066 0.000 0.307 244 N C -0.098 175.085 175.510 -0.544 0.000 1.355 244 N CA -0.534 51.852 53.050 -1.106 0.000 1.192 244 N CB -0.430 37.570 38.487 -0.813 0.000 1.478 244 N HN 0.432 nan 8.380 nan 0.000 0.543 245 W N -0.520 120.638 121.300 -0.237 0.000 2.950 245 W HA 0.538 5.158 4.660 -0.067 0.000 0.340 245 W C -0.708 175.973 176.519 0.270 0.000 1.139 245 W CA -1.044 56.381 57.345 0.133 0.000 1.188 245 W CB 0.831 30.342 29.460 0.085 0.000 1.426 245 W HN -0.085 nan 8.180 nan 0.000 0.531 246 R N 3.748 124.503 120.500 0.425 0.000 2.368 246 R HA 0.442 4.743 4.340 -0.066 0.000 0.302 246 R C -2.140 174.322 176.300 0.270 0.000 1.002 246 R CA -1.520 54.693 56.100 0.188 0.000 0.929 246 R CB 1.689 32.104 30.300 0.192 0.000 1.073 246 R HN 0.172 nan 8.270 nan 0.000 0.464 247 P HA 0.064 nan 4.420 nan 0.000 0.272 247 P C -0.887 176.460 177.300 0.078 0.000 1.240 247 P CA -0.283 62.957 63.100 0.234 0.000 0.791 247 P CB 0.718 32.485 31.700 0.111 0.000 0.978 248 A N 2.227 125.073 122.820 0.043 0.000 2.531 248 A HA 0.114 4.394 4.320 -0.066 0.000 0.236 248 A C 0.507 178.061 177.584 -0.051 0.000 1.062 248 A CA 0.204 52.214 52.037 -0.045 0.000 0.760 248 A CB -0.366 18.598 19.000 -0.062 0.000 0.995 248 A HN 0.469 nan 8.150 nan 0.000 0.501 249 Q N 0.600 120.357 119.800 -0.072 0.000 2.241 249 Q HA 0.499 4.800 4.340 -0.066 0.000 0.262 249 Q C -2.520 173.444 176.000 -0.060 0.000 1.014 249 Q CA -2.037 53.734 55.803 -0.053 0.000 0.885 249 Q CB 0.222 28.942 28.738 -0.030 0.000 1.311 249 Q HN 0.483 nan 8.270 nan 0.000 0.461 250 P HA 0.025 nan 4.420 nan 0.000 0.271 250 P C 0.497 177.772 177.300 -0.042 0.000 1.216 250 P CA -0.237 62.836 63.100 -0.044 0.000 0.771 250 P CB 0.553 32.234 31.700 -0.032 0.000 0.864 251 L N 3.204 124.392 121.223 -0.057 0.000 2.141 251 L HA -0.117 4.183 4.340 -0.066 0.000 0.209 251 L C 1.004 177.865 176.870 -0.015 0.000 1.094 251 L CA 1.653 56.458 54.840 -0.059 0.000 0.763 251 L CB -0.704 41.305 42.059 -0.083 0.000 0.908 251 L HN 0.348 nan 8.230 nan 0.000 0.437 252 K N -0.476 119.917 120.400 -0.012 0.000 1.844 252 K HA -0.331 3.949 4.320 -0.066 0.000 0.160 252 K C 0.353 176.958 176.600 0.008 0.000 1.448 252 K CA 1.956 58.245 56.287 0.003 0.000 0.446 252 K CB -1.683 30.826 32.500 0.016 0.000 0.635 252 K HN 0.463 nan 8.250 nan 0.000 0.848 253 N N 2.131 120.844 118.700 0.021 0.000 3.331 253 N HA 0.170 4.870 4.740 -0.066 0.000 0.303 253 N C -0.410 175.124 175.510 0.040 0.000 1.326 253 N CA -0.134 52.931 53.050 0.025 0.000 1.207 253 N CB 0.313 38.816 38.487 0.026 0.000 1.477 253 N HN 0.152 nan 8.380 nan 0.000 0.541 254 R N 0.451 120.974 120.500 0.039 0.000 2.807 254 R HA 0.402 4.702 4.340 -0.066 0.000 0.276 254 R C -0.882 175.446 176.300 0.047 0.000 0.979 254 R CA -0.756 55.384 56.100 0.065 0.000 0.928 254 R CB 2.026 32.389 30.300 0.105 0.000 1.191 254 R HN 0.230 nan 8.270 nan 0.000 0.471 255 Q N 2.098 121.942 119.800 0.072 0.000 2.337 255 Q HA 0.430 4.730 4.340 -0.066 0.000 0.270 255 Q C -1.193 174.865 176.000 0.096 0.000 1.043 255 Q CA -0.631 55.206 55.803 0.057 0.000 0.794 255 Q CB 1.770 30.538 28.738 0.049 0.000 1.281 255 Q HN 0.537 nan 8.270 nan 0.000 0.446 256 I N 3.995 124.604 120.570 0.065 0.000 2.304 256 I HA 0.279 4.409 4.170 -0.066 0.000 0.291 256 I C -0.200 175.998 176.117 0.134 0.000 1.018 256 I CA -0.365 61.004 61.300 0.116 0.000 1.260 256 I CB 0.976 38.980 38.000 0.007 0.000 1.390 256 I HN 0.378 nan 8.210 nan 0.000 0.475 257 K N 4.922 125.432 120.400 0.184 0.000 2.098 257 K HA 0.785 5.065 4.320 -0.066 0.000 0.261 257 K C -0.452 176.259 176.600 0.185 0.000 0.987 257 K CA -0.618 55.747 56.287 0.131 0.000 0.916 257 K CB 1.818 34.373 32.500 0.091 0.000 1.039 257 K HN 0.668 nan 8.250 nan 0.000 0.455 258 A N 0.585 123.422 122.820 0.029 0.000 2.355 258 A HA 0.299 4.579 4.320 -0.066 0.000 0.317 258 A C 0.396 177.815 177.584 -0.274 0.000 1.094 258 A CA -0.727 51.205 52.037 -0.175 0.000 0.764 258 A CB 1.155 19.851 19.000 -0.506 0.000 1.230 258 A HN 0.743 nan 8.150 nan 0.000 0.448 259 S N 0.590 116.055 115.700 -0.391 0.000 2.593 259 S HA 0.344 4.774 4.470 -0.066 0.000 0.217 259 S C 0.066 174.735 174.600 0.116 0.000 0.966 259 S CA 0.100 58.104 58.200 -0.326 0.000 0.914 259 S CB -0.873 61.764 63.200 -0.939 0.000 0.776 259 S HN 1.102 nan 8.310 nan 0.000 0.523 260 F N -0.261 119.703 119.950 0.023 0.000 2.603 260 F HA 0.806 5.293 4.527 -0.067 0.000 0.317 260 F C -0.491 175.201 175.800 -0.180 0.000 1.066 260 F CA -1.734 56.237 58.000 -0.049 0.000 0.941 260 F CB 1.169 40.056 39.000 -0.189 0.000 1.291 260 F HN -0.083 nan 8.300 nan 0.000 0.472 261 K N 0.000 120.150 120.400 -0.416 0.000 2.780 261 K HA 0.000 4.280 4.320 -0.066 0.000 0.191 261 K CA 0.000 55.958 56.287 -0.548 0.000 0.838 261 K CB 0.000 32.046 32.500 -0.756 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543