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 3dd0_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG 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 0.000 175.384 175.328 0.093 0.000 0.993 3 H CA 0.000 56.063 56.048 0.024 0.000 1.023 3 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 4 H N 4.995 123.907 119.070 -0.264 0.000 2.985 4 H HA 0.202 4.755 4.556 -0.005 0.000 0.360 4 H C -0.455 174.736 175.328 -0.229 0.000 1.221 4 H CA -0.660 55.293 56.048 -0.158 0.000 1.121 4 H CB 2.152 31.798 29.762 -0.193 0.000 1.854 4 H HN 0.577 nan 8.280 nan 0.000 0.551 5 W N 2.585 123.440 121.300 -0.741 0.000 2.150 5 W HA 0.531 5.216 4.660 0.041 0.000 0.341 5 W C -0.774 175.374 176.519 -0.617 0.000 1.276 5 W CA 0.104 57.109 57.345 -0.568 0.000 1.238 5 W CB 0.083 29.117 29.460 -0.710 0.000 1.128 5 W HN 0.735 nan 8.180 nan 0.000 0.581 6 G N 0.978 109.717 108.800 -0.103 0.000 2.604 6 G HA2 0.345 4.308 3.960 0.004 0.000 0.242 6 G HA3 0.345 4.308 3.960 0.004 0.000 0.242 6 G C -1.756 172.999 174.900 -0.242 0.000 1.208 6 G CA -0.730 44.140 45.100 -0.384 0.000 0.912 6 G HN 0.479 nan 8.290 nan 0.000 0.502 7 Y N 0.894 121.115 120.300 -0.132 0.000 2.641 7 Y HA 0.448 4.993 4.550 -0.008 0.000 0.248 7 Y C 1.587 177.405 175.900 -0.136 0.000 1.170 7 Y CA -0.079 57.970 58.100 -0.085 0.000 1.201 7 Y CB 1.112 39.530 38.460 -0.070 0.000 1.232 7 Y HN 0.650 nan 8.280 nan 0.000 0.537 8 G N 0.206 108.972 108.800 -0.056 0.000 2.588 8 G HA2 0.058 4.020 3.960 0.004 0.000 0.281 8 G HA3 0.058 4.020 3.960 0.004 0.000 0.281 8 G C 0.947 175.808 174.900 -0.065 0.000 1.236 8 G CA -0.362 44.707 45.100 -0.052 0.000 0.969 8 G HN 0.091 nan 8.290 nan 0.000 0.504 9 K N -0.889 119.430 120.400 -0.135 0.000 2.148 9 K HA -0.106 4.216 4.320 0.004 0.000 0.204 9 K C 1.530 177.977 176.600 -0.255 0.000 1.050 9 K CA 1.120 57.257 56.287 -0.250 0.000 0.942 9 K CB -0.142 32.084 32.500 -0.457 0.000 0.724 9 K HN 0.623 nan 8.250 nan 0.000 0.446 10 H N -0.449 118.598 119.070 -0.038 0.000 2.575 10 H HA 0.063 4.619 4.556 0.001 0.000 0.267 10 H C 0.496 175.577 175.328 -0.413 0.000 0.966 10 H CA 0.628 56.572 56.048 -0.173 0.000 1.165 10 H CB 0.443 30.162 29.762 -0.072 0.000 1.433 10 H HN 0.396 nan 8.280 nan 0.000 0.544 11 N N -0.175 118.440 118.700 -0.143 0.000 2.232 11 N HA 0.074 4.817 4.740 0.004 0.000 0.240 11 N C 0.771 176.366 175.510 0.141 0.000 1.307 11 N CA -0.015 52.972 53.050 -0.104 0.000 0.859 11 N CB -0.065 38.289 38.487 -0.221 0.000 1.260 11 N HN 0.036 nan 8.380 nan 0.000 0.501 12 G N 1.206 110.082 108.800 0.126 0.000 2.553 12 G HA2 0.318 4.281 3.960 0.004 0.000 0.278 12 G HA3 0.318 4.281 3.960 0.004 0.000 0.278 12 G C -1.503 173.090 174.900 -0.512 0.000 1.349 12 G CA -1.165 43.897 45.100 -0.063 0.000 1.037 12 G HN -0.080 nan 8.290 nan 0.000 0.508 13 P HA -0.139 nan 4.420 nan 0.000 0.217 13 P C 1.745 178.543 177.300 -0.837 0.000 1.148 13 P CA 1.571 63.597 63.100 -1.791 0.000 0.834 13 P CB 0.130 31.120 31.700 -1.182 0.000 0.783 14 E N -1.474 118.452 120.200 -0.458 0.000 2.409 14 E HA -0.201 4.152 4.350 0.004 0.000 0.198 14 E C 1.182 177.688 176.600 -0.157 0.000 1.024 14 E CA 1.176 57.402 56.400 -0.290 0.000 0.861 14 E CB -1.011 28.490 29.700 -0.333 0.000 0.788 14 E HN 0.489 nan 8.360 nan 0.000 0.521 15 H N -1.379 117.692 119.070 0.003 0.000 2.592 15 H HA 0.053 4.612 4.556 0.005 0.000 0.265 15 H C 1.079 176.528 175.328 0.202 0.000 0.955 15 H CA 0.109 56.229 56.048 0.120 0.000 1.175 15 H CB 0.008 29.853 29.762 0.138 0.000 1.433 15 H HN 0.209 nan 8.280 nan 0.000 0.537 16 W N 1.931 123.331 121.300 0.167 0.000 2.374 16 W HA -0.137 4.526 4.660 0.006 0.000 0.288 16 W C 2.397 179.006 176.519 0.151 0.000 1.218 16 W CA 1.355 58.787 57.345 0.145 0.000 1.245 16 W CB -1.182 28.293 29.460 0.026 0.000 1.126 16 W HN 0.573 nan 8.180 nan 0.000 0.545 17 H N -0.970 118.275 119.070 0.292 0.000 2.489 17 H HA -0.018 4.541 4.556 0.004 0.000 0.293 17 H C 1.779 177.180 175.328 0.122 0.000 1.066 17 H CA 1.737 57.894 56.048 0.182 0.000 1.305 17 H CB -0.584 29.236 29.762 0.097 0.000 1.386 17 H HN 0.032 nan 8.280 nan 0.000 0.551 18 K N 0.117 120.229 120.400 -0.481 0.000 2.148 18 K HA -0.086 4.236 4.320 0.004 0.000 0.204 18 K C 1.024 177.513 176.600 -0.184 0.000 1.050 18 K CA 1.366 57.452 56.287 -0.336 0.000 0.942 18 K CB 0.221 32.535 32.500 -0.309 0.000 0.724 18 K HN 0.506 nan 8.250 nan 0.000 0.446 19 D N -0.788 119.490 120.400 -0.205 0.000 2.388 19 D HA 0.038 4.680 4.640 0.004 0.000 0.208 19 D C -0.310 175.477 176.300 -0.855 0.000 1.035 19 D CA 0.604 54.300 54.000 -0.506 0.000 0.875 19 D CB 0.529 40.949 40.800 -0.634 0.000 0.984 19 D HN 0.043 nan 8.370 nan 0.000 0.508 20 F N 0.996 120.935 119.950 -0.018 0.000 2.550 20 F HA 0.282 4.810 4.527 0.002 0.000 0.348 20 F C -1.822 174.001 175.800 0.038 0.000 1.219 20 F CA -1.921 56.066 58.000 -0.023 0.000 1.203 20 F CB 1.679 40.620 39.000 -0.097 0.000 1.436 20 F HN -0.231 nan 8.300 nan 0.000 0.541 21 P HA -0.151 nan 4.420 nan 0.000 0.225 21 P C 1.897 179.276 177.300 0.132 0.000 1.148 21 P CA 1.134 64.314 63.100 0.133 0.000 0.779 21 P CB 0.573 32.317 31.700 0.074 0.000 0.780 22 I N -0.616 120.030 120.570 0.128 0.000 2.850 22 I HA -0.189 3.984 4.170 0.004 0.000 0.266 22 I C 1.863 178.047 176.117 0.111 0.000 1.257 22 I CA 0.542 61.904 61.300 0.102 0.000 1.465 22 I CB -0.182 37.869 38.000 0.084 0.000 1.091 22 I HN -0.108 nan 8.210 nan 0.000 0.467 23 A N 0.641 123.555 122.820 0.158 0.000 2.032 23 A HA -0.210 4.112 4.320 0.004 0.000 0.221 23 A C 1.975 179.621 177.584 0.103 0.000 1.165 23 A CA 1.412 53.547 52.037 0.163 0.000 0.645 23 A CB -0.310 18.846 19.000 0.260 0.000 0.807 23 A HN 0.459 nan 8.150 nan 0.000 0.453 24 K N 0.104 120.555 120.400 0.085 0.000 2.493 24 K HA 0.213 4.536 4.320 0.004 0.000 0.207 24 K C 0.875 177.497 176.600 0.036 0.000 1.033 24 K CA 0.102 56.409 56.287 0.033 0.000 1.161 24 K CB 0.351 32.853 32.500 0.004 0.000 0.873 24 K HN 0.395 nan 8.250 nan 0.000 0.491 25 G N 1.082 109.913 108.800 0.052 0.000 2.683 25 G HA2 -0.064 3.899 3.960 0.004 0.000 0.260 25 G HA3 -0.064 3.899 3.960 0.004 0.000 0.260 25 G C 0.554 175.482 174.900 0.047 0.000 1.238 25 G CA -0.357 44.774 45.100 0.051 0.000 0.934 25 G HN 0.148 nan 8.290 nan 0.000 0.534 26 E N -0.574 119.656 120.200 0.050 0.000 2.442 26 E HA -0.029 4.323 4.350 0.004 0.000 0.195 26 E C 1.285 177.929 176.600 0.073 0.000 1.030 26 E CA 0.366 56.797 56.400 0.051 0.000 0.869 26 E CB 0.319 30.047 29.700 0.046 0.000 0.857 26 E HN 0.654 nan 8.360 nan 0.000 0.505 27 R N 0.648 121.202 120.500 0.091 0.000 2.718 27 R HA 0.233 4.576 4.340 0.004 0.000 0.307 27 R C -0.151 176.245 176.300 0.160 0.000 1.244 27 R CA -0.391 55.790 56.100 0.135 0.000 1.348 27 R CB 0.349 30.732 30.300 0.137 0.000 1.304 27 R HN -0.222 nan 8.270 nan 0.000 0.663 28 Q N 0.806 120.683 119.800 0.129 0.000 2.260 28 Q HA 0.402 4.744 4.340 0.004 0.000 0.238 28 Q C -0.453 175.633 176.000 0.143 0.000 0.948 28 Q CA -0.188 55.692 55.803 0.128 0.000 0.895 28 Q CB 2.082 30.870 28.738 0.083 0.000 1.218 28 Q HN 0.352 nan 8.270 nan 0.000 0.470 29 S N 1.665 117.443 115.700 0.130 0.000 2.599 29 S HA 0.655 5.127 4.470 0.004 0.000 0.294 29 S C -2.367 172.191 174.600 -0.069 0.000 1.094 29 S CA -1.128 57.087 58.200 0.025 0.000 0.931 29 S CB 2.071 65.285 63.200 0.023 0.000 1.093 29 S HN 0.444 nan 8.310 nan 0.000 0.488 30 P HA 0.480 nan 4.420 nan 0.000 0.279 30 P C -0.940 176.152 177.300 -0.347 0.000 1.282 30 P CA -0.418 62.319 63.100 -0.604 0.000 0.788 30 P CB 0.516 31.703 31.700 -0.855 0.000 1.139 31 V N -4.332 115.358 119.914 -0.374 0.000 3.130 31 V HA 0.549 4.671 4.120 0.004 0.000 0.310 31 V C -0.774 175.221 176.094 -0.165 0.000 1.158 31 V CA -1.123 61.027 62.300 -0.250 0.000 1.029 31 V CB 1.471 33.066 31.823 -0.379 0.000 1.057 31 V HN 0.412 nan 8.190 nan 0.000 0.436 32 D N 1.002 121.314 120.400 -0.148 0.000 2.308 32 D HA 0.417 5.060 4.640 0.004 0.000 0.251 32 D C -0.304 175.885 176.300 -0.184 0.000 1.127 32 D CA -0.076 53.849 54.000 -0.126 0.000 0.876 32 D CB 0.805 41.542 40.800 -0.105 0.000 1.176 32 D HN 0.632 nan 8.370 nan 0.000 0.446 33 I N 3.397 123.836 120.570 -0.218 0.000 2.291 33 I HA 0.123 4.296 4.170 0.004 0.000 0.292 33 I C -0.041 175.883 176.117 -0.322 0.000 1.064 33 I CA -0.480 60.597 61.300 -0.372 0.000 1.269 33 I CB 0.877 38.477 38.000 -0.667 0.000 1.418 33 I HN 0.373 nan 8.210 nan 0.000 0.485 34 D N 4.656 124.916 120.400 -0.232 0.000 2.347 34 D HA 0.075 4.718 4.640 0.004 0.000 0.235 34 D C 1.407 177.623 176.300 -0.139 0.000 1.149 34 D CA -0.274 53.645 54.000 -0.135 0.000 0.850 34 D CB 1.182 41.944 40.800 -0.063 0.000 1.061 34 D HN 0.628 nan 8.370 nan 0.000 0.487 35 T N 0.970 115.430 114.554 -0.158 0.000 2.915 35 T HA -0.166 4.186 4.350 0.004 0.000 0.269 35 T C 1.493 176.097 174.700 -0.161 0.000 1.071 35 T CA 0.953 62.970 62.100 -0.139 0.000 1.132 35 T CB -0.237 68.563 68.868 -0.113 0.000 0.878 35 T HN 0.473 nan 8.240 nan 0.000 0.479 36 H N 1.429 120.513 119.070 0.023 0.000 2.470 36 H HA 0.087 4.646 4.556 0.004 0.000 0.289 36 H C 2.648 177.984 175.328 0.014 0.000 1.033 36 H CA 1.770 57.832 56.048 0.024 0.000 1.331 36 H CB -0.091 29.678 29.762 0.012 0.000 1.414 36 H HN 0.677 nan 8.280 nan 0.000 0.545 37 T N -1.913 112.694 114.554 0.088 0.000 3.044 37 T HA 0.365 4.718 4.350 0.004 0.000 0.250 37 T C 1.096 175.813 174.700 0.028 0.000 1.081 37 T CA 0.124 62.253 62.100 0.048 0.000 1.040 37 T CB -0.058 68.826 68.868 0.025 0.000 0.962 37 T HN 0.256 nan 8.240 nan 0.000 0.506 38 A N 1.679 124.511 122.820 0.020 0.000 2.540 38 A HA 0.438 4.761 4.320 0.004 0.000 0.239 38 A C 0.294 177.914 177.584 0.059 0.000 1.061 38 A CA -0.269 51.798 52.037 0.050 0.000 0.758 38 A CB -0.078 18.990 19.000 0.114 0.000 0.991 38 A HN 0.538 nan 8.150 nan 0.000 0.502 39 K N 2.580 123.016 120.400 0.059 0.000 2.262 39 K HA 0.313 4.636 4.320 0.004 0.000 0.282 39 K C -0.636 175.990 176.600 0.043 0.000 1.066 39 K CA -0.411 55.904 56.287 0.047 0.000 0.901 39 K CB 0.245 32.762 32.500 0.028 0.000 1.089 39 K HN 0.592 nan 8.250 nan 0.000 0.476 40 Y N 3.554 123.798 120.300 -0.094 0.000 2.620 40 Y HA 0.111 4.664 4.550 0.004 0.000 0.330 40 Y C -0.580 175.270 175.900 -0.083 0.000 1.186 40 Y CA 0.128 58.144 58.100 -0.141 0.000 1.467 40 Y CB 0.561 38.931 38.460 -0.151 0.000 1.262 40 Y HN 0.663 nan 8.280 nan 0.000 0.550 41 D N 8.468 128.487 120.400 -0.635 0.000 2.454 41 D HA 0.313 4.956 4.640 0.004 0.000 0.247 41 D C -2.368 173.486 176.300 -0.743 0.000 1.129 41 D CA -2.378 51.291 54.000 -0.551 0.000 0.877 41 D CB 1.812 42.476 40.800 -0.226 0.000 1.082 41 D HN 0.339 nan 8.370 nan 0.000 0.537 42 P HA -0.023 nan 4.420 nan 0.000 0.242 42 P C 1.115 178.298 177.300 -0.195 0.000 1.197 42 P CA 0.442 63.266 63.100 -0.460 0.000 0.765 42 P CB 0.199 31.735 31.700 -0.273 0.000 0.936 43 S N -1.372 114.224 115.700 -0.173 0.000 2.489 43 S HA 0.014 4.486 4.470 0.004 0.000 0.228 43 S C 0.782 175.353 174.600 -0.049 0.000 0.995 43 S CA 0.099 58.249 58.200 -0.084 0.000 0.934 43 S CB -1.028 62.133 63.200 -0.066 0.000 0.771 43 S HN 0.058 nan 8.310 nan 0.000 0.522 44 L N 2.018 123.202 121.223 -0.065 0.000 2.380 44 L HA 0.340 4.682 4.340 0.004 0.000 0.273 44 L C 0.318 177.218 176.870 0.050 0.000 1.138 44 L CA -0.394 54.456 54.840 0.017 0.000 0.832 44 L CB 0.727 42.803 42.059 0.028 0.000 1.124 44 L HN 0.099 nan 8.230 nan 0.000 0.454 45 K N 3.569 124.020 120.400 0.084 0.000 2.098 45 K HA 0.389 4.711 4.320 0.004 0.000 0.244 45 K C -2.310 174.372 176.600 0.137 0.000 1.014 45 K CA -1.485 54.847 56.287 0.074 0.000 0.917 45 K CB 0.357 32.878 32.500 0.034 0.000 1.072 45 K HN 0.272 nan 8.250 nan 0.000 0.477 46 P HA -0.002 nan 4.420 nan 0.000 0.269 46 P C -0.621 176.703 177.300 0.041 0.000 1.209 46 P CA -0.047 63.116 63.100 0.104 0.000 0.776 46 P CB 0.407 32.131 31.700 0.040 0.000 0.876 47 L N 1.213 122.442 121.223 0.011 0.000 2.483 47 L HA 0.145 4.487 4.340 0.004 0.000 0.276 47 L C 0.909 177.703 176.870 -0.127 0.000 1.213 47 L CA 0.528 55.284 54.840 -0.140 0.000 0.843 47 L CB 0.270 42.200 42.059 -0.215 0.000 1.107 47 L HN 0.383 nan 8.230 nan 0.000 0.487 48 S N 2.452 118.054 115.700 -0.163 0.000 2.669 48 S HA 0.482 4.955 4.470 0.004 0.000 0.315 48 S C -0.752 173.715 174.600 -0.220 0.000 1.106 48 S CA -0.661 57.447 58.200 -0.153 0.000 1.107 48 S CB 0.928 64.062 63.200 -0.110 0.000 0.990 48 S HN 0.277 nan 8.310 nan 0.000 0.471 49 V N 5.184 124.935 119.914 -0.272 0.000 2.328 49 V HA 0.472 4.595 4.120 0.004 0.000 0.278 49 V C -0.184 175.686 176.094 -0.374 0.000 1.021 49 V CA -0.500 61.528 62.300 -0.453 0.000 0.838 49 V CB 1.409 32.862 31.823 -0.616 0.000 0.999 49 V HN 0.890 nan 8.190 nan 0.000 0.447 50 S N 5.332 120.875 115.700 -0.261 0.000 2.577 50 S HA 0.472 4.944 4.470 0.004 0.000 0.294 50 S C -0.342 174.332 174.600 0.124 0.000 1.161 50 S CA -0.386 57.767 58.200 -0.079 0.000 1.143 50 S CB 0.293 63.476 63.200 -0.029 0.000 0.991 50 S HN 0.650 nan 8.310 nan 0.000 0.475 51 Y N 1.768 122.052 120.300 -0.027 0.000 2.612 51 Y HA 0.125 4.679 4.550 0.006 0.000 0.250 51 Y C 1.705 177.602 175.900 -0.005 0.000 1.175 51 Y CA -1.500 56.587 58.100 -0.021 0.000 1.205 51 Y CB -0.193 38.250 38.460 -0.030 0.000 1.201 51 Y HN 0.587 nan 8.280 nan 0.000 0.532 52 D N -0.458 120.021 120.400 0.132 0.000 2.144 52 D HA -0.180 4.463 4.640 0.004 0.000 0.199 52 D C 0.763 177.104 176.300 0.069 0.000 0.984 52 D CA 1.108 55.154 54.000 0.076 0.000 0.834 52 D CB -0.076 40.749 40.800 0.041 0.000 0.955 52 D HN 0.326 nan 8.370 nan 0.000 0.465 53 Q N 0.566 120.411 119.800 0.075 0.000 2.222 53 Q HA 0.367 4.709 4.340 0.004 0.000 0.206 53 Q C 0.454 176.505 176.000 0.086 0.000 0.877 53 Q CA -0.199 55.644 55.803 0.066 0.000 0.958 53 Q CB 0.726 29.496 28.738 0.053 0.000 1.075 53 Q HN 0.266 nan 8.270 nan 0.000 0.483 54 A N 1.354 124.235 122.820 0.102 0.000 2.531 54 A HA 0.205 4.527 4.320 0.004 0.000 0.236 54 A C 0.098 177.808 177.584 0.211 0.000 1.062 54 A CA 0.513 52.639 52.037 0.148 0.000 0.760 54 A CB 0.278 19.349 19.000 0.120 0.000 0.995 54 A HN 0.104 nan 8.150 nan 0.000 0.501 55 T N 2.417 117.139 114.554 0.279 0.000 2.912 55 T HA 0.439 4.791 4.350 0.004 0.000 0.326 55 T C 0.206 174.987 174.700 0.136 0.000 1.080 55 T CA -0.035 62.172 62.100 0.178 0.000 1.000 55 T CB 0.426 69.358 68.868 0.107 0.000 1.008 55 T HN 0.942 nan 8.240 nan 0.000 0.473 56 S N 3.241 118.910 115.700 -0.050 0.000 2.592 56 S HA 0.524 4.997 4.470 0.004 0.000 0.271 56 S C 0.841 175.302 174.600 -0.231 0.000 1.326 56 S CA -0.791 57.105 58.200 -0.508 0.000 1.024 56 S CB 0.939 63.834 63.200 -0.509 0.000 0.921 56 S HN 0.584 nan 8.310 nan 0.000 0.527 57 L N 0.386 121.464 121.223 -0.241 0.000 2.586 57 L HA 0.487 4.829 4.340 0.004 0.000 0.204 57 L C 1.157 177.993 176.870 -0.057 0.000 1.053 57 L CA 0.034 54.811 54.840 -0.105 0.000 0.856 57 L CB 0.232 42.245 42.059 -0.077 0.000 1.192 57 L HN 0.705 nan 8.230 nan 0.000 0.484 58 R N -0.199 120.254 120.500 -0.077 0.000 2.710 58 R HA 0.549 4.891 4.340 0.004 0.000 0.270 58 R C -1.994 174.234 176.300 -0.119 0.000 1.021 58 R CA -0.572 55.498 56.100 -0.049 0.000 0.889 58 R CB 2.792 33.053 30.300 -0.066 0.000 1.243 58 R HN -0.025 nan 8.270 nan 0.000 0.464 59 I N 3.544 124.020 120.570 -0.156 0.000 2.465 59 I HA 0.477 4.650 4.170 0.004 0.000 0.291 59 I C -1.765 174.251 176.117 -0.169 0.000 1.014 59 I CA -1.066 60.071 61.300 -0.271 0.000 1.093 59 I CB 1.697 39.363 38.000 -0.556 0.000 1.267 59 I HN 0.554 nan 8.210 nan 0.000 0.431 60 L N 8.025 129.177 121.223 -0.119 0.000 2.410 60 L HA 0.527 4.869 4.340 0.004 0.000 0.270 60 L C -1.155 175.695 176.870 -0.033 0.000 0.983 60 L CA -0.308 54.485 54.840 -0.078 0.000 0.822 60 L CB 1.726 43.740 42.059 -0.075 0.000 1.285 60 L HN 0.590 nan 8.230 nan 0.000 0.409 61 N N 2.872 121.554 118.700 -0.029 0.000 2.415 61 N HA 0.132 4.875 4.740 0.004 0.000 0.246 61 N C -0.119 175.369 175.510 -0.036 0.000 1.078 61 N CA -0.134 52.917 53.050 0.002 0.000 0.942 61 N CB 0.592 39.082 38.487 0.004 0.000 1.140 61 N HN 0.769 nan 8.380 nan 0.000 0.501 62 N N 3.060 121.702 118.700 -0.096 0.000 2.268 62 N HA 0.152 4.895 4.740 0.004 0.000 0.204 62 N C 1.039 176.488 175.510 -0.102 0.000 1.124 62 N CA 0.313 53.282 53.050 -0.136 0.000 0.838 62 N CB 0.091 38.432 38.487 -0.244 0.000 0.994 62 N HN 0.628 nan 8.380 nan 0.000 0.489 63 G N 0.372 109.165 108.800 -0.012 0.000 2.217 63 G HA2 -0.347 3.615 3.960 0.004 0.000 0.246 63 G HA3 -0.347 3.615 3.960 0.004 0.000 0.246 63 G C 0.625 175.687 174.900 0.270 0.000 0.990 63 G CA 0.617 45.783 45.100 0.112 0.000 0.627 63 G HN 0.758 nan 8.290 nan 0.000 0.522 64 H N -1.672 117.515 119.070 0.195 0.000 3.457 64 H HA 0.797 5.364 4.556 0.017 0.000 0.255 64 H C 0.858 176.313 175.328 0.213 0.000 1.082 64 H CA 0.814 57.055 56.048 0.321 0.000 1.189 64 H CB 0.176 30.113 29.762 0.292 0.000 1.511 64 H HN 1.304 nan 8.280 nan 0.000 0.527 65 A N 0.619 123.413 122.820 -0.043 0.000 2.506 65 A HA 0.535 4.857 4.320 0.004 0.000 0.305 65 A C -1.868 175.734 177.584 0.031 0.000 1.166 65 A CA -0.682 51.340 52.037 -0.026 0.000 0.638 65 A CB 0.479 19.396 19.000 -0.138 0.000 1.336 65 A HN 0.358 nan 8.150 nan 0.000 0.493 66 F N 0.004 119.995 119.950 0.069 0.000 2.495 66 F HA 0.834 5.351 4.527 -0.017 0.000 0.327 66 F C -0.626 175.148 175.800 -0.043 0.000 1.103 66 F CA -1.233 56.735 58.000 -0.053 0.000 0.949 66 F CB 1.285 40.211 39.000 -0.124 0.000 1.142 66 F HN 0.277 nan 8.300 nan 0.000 0.457 67 N N 2.060 120.760 118.700 -0.000 0.000 2.372 67 N HA 0.465 5.208 4.740 0.004 0.000 0.291 67 N C -1.229 174.164 175.510 -0.194 0.000 1.024 67 N CA -0.659 52.334 53.050 -0.095 0.000 0.873 67 N CB 2.349 40.782 38.487 -0.091 0.000 1.206 67 N HN 0.541 nan 8.380 nan 0.000 0.486 68 V N 2.213 121.861 119.914 -0.443 0.000 2.406 68 V HA 0.229 4.351 4.120 0.004 0.000 0.272 68 V C 0.367 176.222 176.094 -0.397 0.000 1.043 68 V CA -0.471 61.471 62.300 -0.597 0.000 0.915 68 V CB 0.583 31.719 31.823 -1.145 0.000 0.988 68 V HN 0.529 nan 8.190 nan 0.000 0.466 69 E N 4.019 124.029 120.200 -0.317 0.000 2.204 69 E HA 0.618 4.970 4.350 0.004 0.000 0.276 69 E C -1.388 175.013 176.600 -0.331 0.000 0.974 69 E CA -0.422 55.882 56.400 -0.160 0.000 0.815 69 E CB 1.931 31.565 29.700 -0.111 0.000 1.119 69 E HN 0.494 nan 8.360 nan 0.000 0.393 70 F N 0.545 120.482 119.950 -0.022 0.000 2.561 70 F HA 0.169 4.699 4.527 0.005 0.000 0.321 70 F C 0.243 176.061 175.800 0.030 0.000 1.065 70 F CA -1.137 56.870 58.000 0.013 0.000 0.934 70 F CB 1.249 40.252 39.000 0.005 0.000 1.215 70 F HN 0.306 nan 8.300 nan 0.000 0.471 71 D N 1.530 122.054 120.400 0.206 0.000 2.346 71 D HA 0.072 4.714 4.640 0.004 0.000 0.260 71 D C -0.083 176.327 176.300 0.183 0.000 1.252 71 D CA -0.052 54.041 54.000 0.154 0.000 0.895 71 D CB 0.411 41.276 40.800 0.109 0.000 1.097 71 D HN 0.521 nan 8.370 nan 0.000 0.489 72 D N 1.069 121.592 120.400 0.205 0.000 2.643 72 D HA -0.030 4.612 4.640 0.004 0.000 0.244 72 D C 0.653 177.109 176.300 0.261 0.000 1.257 72 D CA -0.262 53.881 54.000 0.239 0.000 0.831 72 D CB -0.405 40.648 40.800 0.420 0.000 1.043 72 D HN 0.184 nan 8.370 nan 0.000 0.488 73 S N -1.254 114.554 115.700 0.180 0.000 2.593 73 S HA 0.102 4.574 4.470 0.004 0.000 0.217 73 S C 0.635 175.302 174.600 0.112 0.000 0.966 73 S CA -0.112 58.182 58.200 0.158 0.000 0.914 73 S CB 0.031 63.299 63.200 0.114 0.000 0.776 73 S HN 0.287 nan 8.310 nan 0.000 0.523 74 Q N -0.154 119.696 119.800 0.083 0.000 2.630 74 Q HA 0.278 4.620 4.340 0.004 0.000 0.295 74 Q C -1.969 174.035 176.000 0.006 0.000 0.944 74 Q CA -0.891 54.937 55.803 0.041 0.000 0.766 74 Q CB 1.089 29.851 28.738 0.040 0.000 1.471 74 Q HN 0.059 nan 8.270 nan 0.000 0.416 75 D N 1.861 122.252 120.400 -0.016 0.000 2.541 75 D HA 0.061 4.703 4.640 0.004 0.000 0.231 75 D C 0.322 176.622 176.300 0.001 0.000 1.163 75 D CA 0.517 54.498 54.000 -0.032 0.000 1.077 75 D CB 0.422 41.198 40.800 -0.040 0.000 1.110 75 D HN 0.260 nan 8.370 nan 0.000 0.499 76 K N 0.377 120.788 120.400 0.017 0.000 2.108 76 K HA 0.197 4.519 4.320 0.004 0.000 0.204 76 K C 0.661 177.295 176.600 0.057 0.000 1.036 76 K CA 0.357 56.669 56.287 0.042 0.000 0.965 76 K CB 0.485 33.023 32.500 0.063 0.000 0.804 76 K HN 0.146 nan 8.250 nan 0.000 0.454 77 A N 2.197 125.048 122.820 0.052 0.000 2.323 77 A HA 0.478 4.800 4.320 0.004 0.000 0.305 77 A C -0.504 177.173 177.584 0.154 0.000 1.275 77 A CA -0.635 51.463 52.037 0.102 0.000 0.804 77 A CB 0.604 19.531 19.000 -0.122 0.000 1.152 77 A HN 0.080 nan 8.150 nan 0.000 0.487 78 V N 0.496 120.536 119.914 0.209 0.000 2.962 78 V HA 0.890 5.012 4.120 0.004 0.000 0.313 78 V C -1.127 175.004 176.094 0.062 0.000 1.099 78 V CA -1.035 61.338 62.300 0.122 0.000 0.971 78 V CB 1.725 33.557 31.823 0.014 0.000 1.028 78 V HN 0.881 nan 8.190 nan 0.000 0.430 79 L N 2.814 124.015 121.223 -0.038 0.000 2.341 79 L HA 0.833 5.175 4.340 0.004 0.000 0.278 79 L C -0.302 176.472 176.870 -0.161 0.000 1.005 79 L CA 0.077 54.773 54.840 -0.241 0.000 0.818 79 L CB 1.355 43.036 42.059 -0.630 0.000 1.259 79 L HN 0.965 nan 8.230 nan 0.000 0.418 80 K N 2.809 123.107 120.400 -0.170 0.000 2.469 80 K HA 0.884 5.206 4.320 0.004 0.000 0.268 80 K C -0.288 176.224 176.600 -0.147 0.000 1.027 80 K CA -0.609 55.611 56.287 -0.111 0.000 0.893 80 K CB 1.772 34.232 32.500 -0.066 0.000 1.460 80 K HN 0.889 nan 8.250 nan 0.000 0.449 81 G N 0.028 108.768 108.800 -0.101 0.000 2.542 81 G HA2 0.058 4.021 3.960 0.004 0.000 0.235 81 G HA3 0.058 4.021 3.960 0.004 0.000 0.235 81 G C 0.503 175.328 174.900 -0.126 0.000 1.286 81 G CA 0.057 45.102 45.100 -0.091 0.000 0.904 81 G HN 1.290 nan 8.290 nan 0.000 0.577 82 G N -0.406 108.339 108.800 -0.091 0.000 2.652 82 G HA2 -0.074 3.888 3.960 0.004 0.000 0.318 82 G HA3 -0.074 3.888 3.960 0.004 0.000 0.318 82 G C -0.370 174.522 174.900 -0.012 0.000 1.295 82 G CA 1.925 46.983 45.100 -0.071 0.000 0.999 82 G HN 1.566 nan 8.290 nan 0.000 0.548 83 P HA 0.295 nan 4.420 nan 0.000 0.257 83 P C 0.573 177.845 177.300 -0.046 0.000 1.281 83 P CA 0.179 63.278 63.100 -0.002 0.000 0.826 83 P CB -0.011 31.703 31.700 0.024 0.000 1.237 84 L N 0.228 121.389 121.223 -0.103 0.000 2.375 84 L HA 0.382 4.724 4.340 0.004 0.000 0.271 84 L C 0.397 177.275 176.870 0.014 0.000 1.107 84 L CA -0.351 54.438 54.840 -0.085 0.000 0.806 84 L CB 0.549 42.469 42.059 -0.233 0.000 1.146 84 L HN -0.234 nan 8.230 nan 0.000 0.447 85 D N 1.914 122.370 120.400 0.093 0.000 2.344 85 D HA 0.550 5.192 4.640 0.004 0.000 0.239 85 D C 0.332 176.701 176.300 0.115 0.000 1.064 85 D CA 0.406 54.452 54.000 0.076 0.000 0.829 85 D CB 1.997 42.827 40.800 0.049 0.000 1.129 85 D HN 0.763 nan 8.370 nan 0.000 0.506 86 G N 1.935 110.768 108.800 0.055 0.000 2.660 86 G HA2 -0.163 3.800 3.960 0.004 0.000 0.247 86 G HA3 -0.163 3.800 3.960 0.004 0.000 0.247 86 G C -0.547 174.393 174.900 0.068 0.000 1.328 86 G CA -0.867 44.235 45.100 0.004 0.000 0.884 86 G HN 0.416 nan 8.290 nan 0.000 0.531 87 T N 1.090 115.616 114.554 -0.046 0.000 2.767 87 T HA 0.610 4.962 4.350 0.004 0.000 0.284 87 T C -1.045 173.572 174.700 -0.138 0.000 0.973 87 T CA 0.097 62.171 62.100 -0.044 0.000 0.996 87 T CB 0.907 69.712 68.868 -0.105 0.000 0.927 87 T HN 0.487 nan 8.240 nan 0.000 0.456 88 Y N 1.921 122.121 120.300 -0.166 0.000 2.341 88 Y HA 0.467 5.019 4.550 0.003 0.000 0.338 88 Y C 0.782 176.585 175.900 -0.162 0.000 0.965 88 Y CA -1.139 56.859 58.100 -0.169 0.000 1.108 88 Y CB 1.213 39.608 38.460 -0.107 0.000 1.180 88 Y HN 0.355 nan 8.280 nan 0.000 0.458 89 R N 2.538 122.874 120.500 -0.273 0.000 2.297 89 R HA 0.352 4.694 4.340 0.004 0.000 0.308 89 R C -0.871 175.369 176.300 -0.101 0.000 1.029 89 R CA -1.106 54.824 56.100 -0.283 0.000 0.929 89 R CB 1.112 31.000 30.300 -0.685 0.000 1.046 89 R HN 0.556 nan 8.270 nan 0.000 0.461 90 L N 4.302 125.518 121.223 -0.013 0.000 2.455 90 L HA 0.049 4.391 4.340 0.004 0.000 0.272 90 L C 0.617 177.427 176.870 -0.101 0.000 1.174 90 L CA 0.909 55.592 54.840 -0.261 0.000 0.869 90 L CB 0.522 42.279 42.059 -0.504 0.000 1.130 90 L HN 0.782 nan 8.230 nan 0.000 0.474 91 I N 2.269 122.839 120.570 0.000 0.000 3.718 91 I HA 0.176 4.348 4.170 0.004 0.000 0.297 91 I C -0.332 175.876 176.117 0.152 0.000 1.220 91 I CA 0.012 61.401 61.300 0.149 0.000 1.381 91 I CB 0.311 38.429 38.000 0.197 0.000 1.238 91 I HN 0.881 nan 8.210 nan 0.000 0.448 92 Q N 0.430 120.286 119.800 0.093 0.000 2.633 92 Q HA 0.405 4.748 4.340 0.004 0.000 0.289 92 Q C -1.233 174.861 176.000 0.157 0.000 0.940 92 Q CA -0.815 55.082 55.803 0.158 0.000 0.785 92 Q CB 1.405 30.173 28.738 0.050 0.000 1.467 92 Q HN 0.172 nan 8.270 nan 0.000 0.401 93 F N -1.396 118.639 119.950 0.142 0.000 2.611 93 F HA 0.929 5.463 4.527 0.011 0.000 0.324 93 F C -0.621 175.147 175.800 -0.054 0.000 1.061 93 F CA -0.678 57.300 58.000 -0.036 0.000 0.954 93 F CB 1.920 40.853 39.000 -0.112 0.000 1.301 93 F HN 0.869 nan 8.300 nan 0.000 0.482 94 H N -0.974 118.128 119.070 0.054 0.000 2.948 94 H HA 0.587 5.148 4.556 0.010 0.000 0.315 94 H C -2.346 172.777 175.328 -0.342 0.000 1.360 94 H CA -1.177 54.758 56.048 -0.189 0.000 1.125 94 H CB 1.593 31.256 29.762 -0.165 0.000 1.844 94 H HN 0.670 nan 8.280 nan 0.000 0.529 95 F N -0.007 119.860 119.950 -0.138 0.000 2.598 95 F HA 0.476 5.001 4.527 -0.003 0.000 0.327 95 F C 0.288 176.111 175.800 0.038 0.000 1.057 95 F CA -0.663 57.358 58.000 0.034 0.000 0.957 95 F CB 1.855 40.950 39.000 0.158 0.000 1.278 95 F HN 0.408 nan 8.300 nan 0.000 0.484 96 H N 0.102 119.470 119.070 0.497 0.000 2.538 96 H HA 0.387 4.949 4.556 0.010 0.000 0.353 96 H C -1.410 174.237 175.328 0.530 0.000 1.109 96 H CA -0.876 55.366 56.048 0.323 0.000 1.192 96 H CB 2.157 32.072 29.762 0.254 0.000 1.555 96 H HN 0.819 nan 8.280 nan 0.000 0.518 97 W N 1.235 122.781 121.300 0.411 0.000 3.018 97 W HA 0.655 5.307 4.660 -0.014 0.000 0.352 97 W C -0.951 175.786 176.519 0.365 0.000 1.230 97 W CA -1.357 56.198 57.345 0.350 0.000 1.162 97 W CB 0.501 30.194 29.460 0.389 0.000 1.483 97 W HN 0.695 nan 8.180 nan 0.000 0.584 98 G N -0.148 108.950 108.800 0.497 0.000 2.509 98 G HA2 0.418 4.380 3.960 0.004 0.000 0.328 98 G HA3 0.418 4.380 3.960 0.004 0.000 0.328 98 G C 0.318 175.453 174.900 0.392 0.000 1.194 98 G CA -0.395 44.942 45.100 0.396 0.000 0.967 98 G HN 0.960 nan 8.290 nan 0.000 0.488 99 S N -1.125 114.756 115.700 0.302 0.000 2.496 99 S HA 0.238 4.710 4.470 0.004 0.000 0.224 99 S C 0.653 175.358 174.600 0.174 0.000 0.996 99 S CA 0.209 58.547 58.200 0.229 0.000 0.927 99 S CB -0.307 63.007 63.200 0.190 0.000 0.774 99 S HN 0.322 nan 8.310 nan 0.000 0.524 100 L N 0.531 121.849 121.223 0.159 0.000 2.376 100 L HA 0.485 4.828 4.340 0.004 0.000 0.258 100 L C -0.198 176.723 176.870 0.085 0.000 1.013 100 L CA -0.861 54.041 54.840 0.103 0.000 0.822 100 L CB 1.671 43.781 42.059 0.085 0.000 1.388 100 L HN -0.205 nan 8.230 nan 0.000 0.413 101 D N 1.138 121.568 120.400 0.051 0.000 2.310 101 D HA -0.057 4.586 4.640 0.004 0.000 0.212 101 D C 1.641 177.947 176.300 0.010 0.000 0.965 101 D CA 1.132 55.153 54.000 0.035 0.000 0.879 101 D CB 0.158 40.968 40.800 0.016 0.000 0.921 101 D HN 0.791 nan 8.370 nan 0.000 0.510 102 G N 0.002 108.798 108.800 -0.006 0.000 3.088 102 G HA2 0.025 3.988 3.960 0.004 0.000 0.212 102 G HA3 0.025 3.988 3.960 0.004 0.000 0.212 102 G C 0.410 175.257 174.900 -0.088 0.000 1.173 102 G CA -0.140 44.929 45.100 -0.052 0.000 0.779 102 G HN 0.310 nan 8.290 nan 0.000 0.540 103 Q N -2.970 116.787 119.800 -0.071 0.000 2.511 103 Q HA 0.614 4.956 4.340 0.004 0.000 0.289 103 Q C 0.128 176.005 176.000 -0.204 0.000 1.021 103 Q CA -0.509 55.166 55.803 -0.214 0.000 0.785 103 Q CB 1.604 30.247 28.738 -0.158 0.000 1.472 103 Q HN 0.395 nan 8.270 nan 0.000 0.411 104 G N 0.499 108.947 108.800 -0.586 0.000 3.110 104 G HA2 -0.180 3.782 3.960 0.004 0.000 0.205 104 G HA3 -0.180 3.782 3.960 0.004 0.000 0.205 104 G C 0.099 174.875 174.900 -0.206 0.000 1.019 104 G CA 0.090 44.995 45.100 -0.324 0.000 0.826 104 G HN 1.107 nan 8.290 nan 0.000 0.481 105 S N 0.318 115.936 115.700 -0.137 0.000 2.614 105 S HA 0.620 5.093 4.470 0.004 0.000 0.265 105 S C 0.847 175.441 174.600 -0.010 0.000 1.303 105 S CA 0.566 58.833 58.200 0.112 0.000 1.000 105 S CB 2.058 65.482 63.200 0.373 0.000 0.935 105 S HN 0.332 nan 8.310 nan 0.000 0.551 106 E N 0.560 120.851 120.200 0.152 0.000 2.065 106 E HA 0.045 4.397 4.350 0.004 0.000 0.191 106 E C -0.069 176.513 176.600 -0.029 0.000 0.960 106 E CA 0.396 56.837 56.400 0.068 0.000 0.824 106 E CB -0.262 29.433 29.700 -0.008 0.000 0.793 106 E HN 0.771 nan 8.360 nan 0.000 0.459 107 H N 0.771 119.935 119.070 0.158 0.000 2.757 107 H HA 0.097 4.655 4.556 0.003 0.000 0.370 107 H C 0.152 175.613 175.328 0.220 0.000 1.172 107 H CA 0.613 56.765 56.048 0.174 0.000 1.426 107 H CB 0.765 30.674 29.762 0.245 0.000 1.438 107 H HN 0.059 nan 8.280 nan 0.000 0.612 108 T N -1.286 113.375 114.554 0.179 0.000 2.916 108 T HA 0.622 4.974 4.350 0.004 0.000 0.292 108 T C -0.890 173.782 174.700 -0.047 0.000 1.055 108 T CA -1.035 61.075 62.100 0.017 0.000 1.009 108 T CB 1.263 70.091 68.868 -0.067 0.000 1.118 108 T HN 0.278 nan 8.240 nan 0.000 0.497 109 V N 2.233 122.069 119.914 -0.130 0.000 2.376 109 V HA 0.352 4.475 4.120 0.004 0.000 0.287 109 V C -0.544 175.471 176.094 -0.132 0.000 1.015 109 V CA -0.691 61.511 62.300 -0.163 0.000 0.834 109 V CB 0.805 32.566 31.823 -0.103 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 4.914 125.238 120.400 -0.127 0.000 2.686 110 D HA -0.184 4.459 4.640 0.004 0.000 0.235 110 D C 1.054 177.307 176.300 -0.079 0.000 1.160 110 D CA 0.963 54.919 54.000 -0.074 0.000 0.645 110 D CB -0.425 40.357 40.800 -0.030 0.000 1.039 110 D HN 0.844 nan 8.370 nan 0.000 0.423 111 K N -2.841 117.502 120.400 -0.094 0.000 3.547 111 K HA -0.270 4.053 4.320 0.004 0.000 0.309 111 K C 0.576 177.099 176.600 -0.130 0.000 1.324 111 K CA 1.279 57.510 56.287 -0.094 0.000 0.988 111 K CB -1.420 31.038 32.500 -0.069 0.000 1.261 111 K HN 0.583 nan 8.250 nan 0.000 0.444 112 K N 2.424 122.723 120.400 -0.169 0.000 2.368 112 K HA 0.112 4.435 4.320 0.004 0.000 0.282 112 K C -0.312 176.095 176.600 -0.320 0.000 1.035 112 K CA 0.197 56.325 56.287 -0.264 0.000 0.973 112 K CB 0.523 32.817 32.500 -0.342 0.000 0.957 112 K HN 0.000 nan 8.250 nan 0.000 0.474 113 K N 3.111 123.312 120.400 -0.331 0.000 2.123 113 K HA 0.231 4.553 4.320 0.004 0.000 0.259 113 K C -0.963 175.403 176.600 -0.391 0.000 0.960 113 K CA -0.654 55.456 56.287 -0.296 0.000 0.872 113 K CB 0.982 33.310 32.500 -0.287 0.000 1.079 113 K HN 0.389 nan 8.250 nan 0.000 0.440 114 Y N -0.470 119.730 120.300 -0.166 0.000 2.596 114 Y HA 0.272 4.824 4.550 0.003 0.000 0.326 114 Y C 1.188 177.078 175.900 -0.016 0.000 1.167 114 Y CA -0.409 57.646 58.100 -0.074 0.000 1.246 114 Y CB 1.429 39.883 38.460 -0.011 0.000 1.347 114 Y HN 0.729 nan 8.280 nan 0.000 0.515 115 A N 0.752 123.707 122.820 0.225 0.000 2.014 115 A HA 0.422 4.745 4.320 0.004 0.000 0.218 115 A C 0.683 178.414 177.584 0.244 0.000 1.163 115 A CA 1.526 53.661 52.037 0.163 0.000 0.652 115 A CB -0.469 18.607 19.000 0.127 0.000 0.808 115 A HN 0.752 nan 8.150 nan 0.000 0.449 116 A N -1.638 121.375 122.820 0.322 0.000 2.566 116 A HA 0.653 4.975 4.320 0.004 0.000 0.290 116 A C -1.089 176.758 177.584 0.438 0.000 1.071 116 A CA -0.285 52.011 52.037 0.432 0.000 0.658 116 A CB 0.682 19.984 19.000 0.503 0.000 1.285 116 A HN 0.199 nan 8.150 nan 0.000 0.427 117 E N 0.097 120.567 120.200 0.450 0.000 2.278 117 E HA 0.506 4.859 4.350 0.004 0.000 0.272 117 E C -1.941 174.760 176.600 0.169 0.000 0.890 117 E CA -0.671 55.901 56.400 0.286 0.000 0.770 117 E CB 1.731 31.568 29.700 0.227 0.000 1.212 117 E HN 0.740 nan 8.360 nan 0.000 0.415 118 L N 4.830 126.083 121.223 0.050 0.000 2.276 118 L HA 0.387 4.729 4.340 0.004 0.000 0.286 118 L C -1.416 175.368 176.870 -0.143 0.000 1.061 118 L CA -0.005 54.674 54.840 -0.269 0.000 0.807 118 L CB 0.750 42.653 42.059 -0.260 0.000 1.177 118 L HN 0.618 nan 8.230 nan 0.000 0.429 119 H N 5.610 124.520 119.070 -0.267 0.000 2.587 119 H HA 0.467 5.025 4.556 0.003 0.000 0.325 119 H C -1.012 174.190 175.328 -0.210 0.000 1.012 119 H CA -0.874 55.073 56.048 -0.167 0.000 1.213 119 H CB 1.342 31.011 29.762 -0.155 0.000 1.431 119 H HN 0.499 nan 8.280 nan 0.000 0.492 120 L N 4.663 125.916 121.223 0.050 0.000 2.262 120 L HA 0.273 4.615 4.340 0.004 0.000 0.288 120 L C -0.463 176.372 176.870 -0.058 0.000 1.035 120 L CA -0.661 54.182 54.840 0.005 0.000 0.820 120 L CB 1.122 43.219 42.059 0.064 0.000 1.204 120 L HN 0.361 nan 8.230 nan 0.000 0.424 121 V N 2.774 122.621 119.914 -0.113 0.000 2.407 121 V HA 0.396 4.518 4.120 0.004 0.000 0.278 121 V C -0.480 175.535 176.094 -0.130 0.000 1.037 121 V CA -0.616 61.678 62.300 -0.009 0.000 0.900 121 V CB 0.984 32.898 31.823 0.153 0.000 0.983 121 V HN 0.642 nan 8.190 nan 0.000 0.459 122 H N 3.339 122.516 119.070 0.179 0.000 2.768 122 H HA 0.668 5.228 4.556 0.007 0.000 0.371 122 H C -0.812 174.773 175.328 0.428 0.000 1.151 122 H CA -0.661 55.522 56.048 0.224 0.000 1.165 122 H CB 1.709 31.550 29.762 0.132 0.000 1.722 122 H HN 0.790 nan 8.280 nan 0.000 0.543 123 W N 1.191 122.730 121.300 0.398 0.000 2.844 123 W HA 0.444 5.106 4.660 0.004 0.000 0.340 123 W C -0.941 175.581 176.519 0.006 0.000 1.093 123 W CA -0.890 56.619 57.345 0.273 0.000 1.212 123 W CB 1.140 30.779 29.460 0.299 0.000 1.422 123 W HN 0.453 nan 8.180 nan 0.000 0.515 124 N N 2.818 121.516 118.700 -0.004 0.000 2.420 124 N HA 0.063 4.806 4.740 0.004 0.000 0.262 124 N C 0.485 175.899 175.510 -0.159 0.000 1.144 124 N CA 0.403 53.089 53.050 -0.607 0.000 0.952 124 N CB 0.994 39.125 38.487 -0.593 0.000 1.081 124 N HN 0.523 nan 8.380 nan 0.000 0.480 128 Y N 1.596 121.956 120.300 0.100 0.000 2.466 128 Y HA 0.362 4.914 4.550 0.004 0.000 0.272 128 Y C 1.819 177.776 175.900 0.095 0.000 1.169 128 Y CA 0.678 58.825 58.100 0.077 0.000 1.285 128 Y CB 0.961 39.443 38.460 0.037 0.000 1.078 128 Y HN 0.490 nan 8.280 nan 0.000 0.523 129 G N 0.610 109.608 108.800 0.330 0.000 2.458 129 G HA2 -0.357 3.605 3.960 0.004 0.000 0.237 129 G HA3 -0.357 3.605 3.960 0.004 0.000 0.237 129 G C -0.030 174.953 174.900 0.139 0.000 1.113 129 G CA 0.749 46.007 45.100 0.263 0.000 0.655 129 G HN 0.528 nan 8.290 nan 0.000 0.513 130 D N -2.063 118.222 120.400 -0.192 0.000 2.583 130 D HA 0.583 5.225 4.640 0.004 0.000 0.248 130 D C 0.560 176.331 176.300 -0.882 0.000 1.209 130 D CA -0.383 53.232 54.000 -0.641 0.000 0.848 130 D CB 0.117 40.759 40.800 -0.264 0.000 1.431 130 D HN 0.226 nan 8.370 nan 0.000 0.436 131 F N 1.088 120.311 119.950 -1.212 0.000 2.134 131 F HA 0.103 4.634 4.527 0.007 0.000 0.299 131 F C 2.161 177.721 175.800 -0.399 0.000 1.097 131 F CA 2.279 59.730 58.000 -0.914 0.000 1.264 131 F CB -0.414 38.142 39.000 -0.741 0.000 1.001 131 F HN 0.524 nan 8.300 nan 0.000 0.479 132 G N 0.605 109.259 108.800 -0.244 0.000 2.450 132 G HA2 -0.239 3.723 3.960 0.004 0.000 0.220 132 G HA3 -0.239 3.723 3.960 0.004 0.000 0.220 132 G C 1.741 176.488 174.900 -0.256 0.000 1.130 132 G CA 0.762 45.733 45.100 -0.215 0.000 0.760 132 G HN 0.217 nan 8.290 nan 0.000 0.557 133 K N 0.850 121.109 120.400 -0.235 0.000 2.062 133 K HA 0.145 4.468 4.320 0.004 0.000 0.205 133 K C 2.889 179.307 176.600 -0.303 0.000 1.051 133 K CA 1.029 57.195 56.287 -0.202 0.000 0.941 133 K CB -0.775 31.669 32.500 -0.094 0.000 0.719 133 K HN 0.244 nan 8.250 nan 0.000 0.440 134 A N 1.734 124.382 122.820 -0.286 0.000 1.978 134 A HA -0.132 4.191 4.320 0.004 0.000 0.220 134 A C 2.273 179.643 177.584 -0.358 0.000 1.170 134 A CA 1.910 53.791 52.037 -0.261 0.000 0.636 134 A CB -0.817 18.191 19.000 0.013 0.000 0.810 134 A HN 0.177 nan 8.150 nan 0.000 0.448 135 V N -3.251 116.385 119.914 -0.462 0.000 3.305 135 V HA -0.077 4.046 4.120 0.004 0.000 0.269 135 V C 1.406 177.347 176.094 -0.255 0.000 1.157 135 V CA 1.508 63.582 62.300 -0.376 0.000 1.157 135 V CB -0.634 30.929 31.823 -0.433 0.000 0.772 135 V HN 0.471 nan 8.190 nan 0.000 0.498 136 Q N 0.372 120.010 119.800 -0.270 0.000 2.320 136 Q HA 0.294 4.636 4.340 0.004 0.000 0.201 136 Q C 0.103 175.962 176.000 -0.235 0.000 0.910 136 Q CA 0.339 56.015 55.803 -0.212 0.000 0.946 136 Q CB 0.369 28.993 28.738 -0.191 0.000 1.062 136 Q HN 0.707 nan 8.270 nan 0.000 0.503 137 Q N 0.149 119.770 119.800 -0.298 0.000 2.377 137 Q HA 0.289 4.632 4.340 0.004 0.000 0.271 137 Q C -1.881 174.040 176.000 -0.131 0.000 1.077 137 Q CA -1.954 53.666 55.803 -0.304 0.000 0.820 137 Q CB 1.822 30.131 28.738 -0.715 0.000 1.347 137 Q HN -0.114 nan 8.270 nan 0.000 0.444 138 P HA -0.095 nan 4.420 nan 0.000 0.226 138 P C 0.142 177.473 177.300 0.051 0.000 1.153 138 P CA 1.127 64.232 63.100 0.008 0.000 0.777 138 P CB 0.365 32.080 31.700 0.025 0.000 0.794 139 D N -1.547 118.914 120.400 0.102 0.000 2.670 139 D HA 0.151 4.794 4.640 0.004 0.000 0.255 139 D C 1.517 177.996 176.300 0.298 0.000 1.286 139 D CA -0.488 53.629 54.000 0.194 0.000 0.830 139 D CB -0.886 40.046 40.800 0.220 0.000 1.065 139 D HN 0.008 nan 8.370 nan 0.000 0.486 140 G N 0.180 109.082 108.800 0.170 0.000 2.430 140 G HA2 0.141 4.104 3.960 0.004 0.000 0.216 140 G HA3 0.141 4.104 3.960 0.004 0.000 0.216 140 G C 0.621 175.695 174.900 0.289 0.000 1.146 140 G CA 0.237 45.453 45.100 0.194 0.000 0.793 140 G HN 0.276 nan 8.290 nan 0.000 0.537 141 L N -0.129 121.249 121.223 0.258 0.000 2.354 141 L HA 0.738 5.080 4.340 0.004 0.000 0.264 141 L C -0.745 176.206 176.870 0.135 0.000 1.008 141 L CA -1.104 53.903 54.840 0.277 0.000 0.819 141 L CB 2.418 44.537 42.059 0.099 0.000 1.339 141 L HN 0.028 nan 8.230 nan 0.000 0.420 142 A N 2.176 125.028 122.820 0.052 0.000 2.332 142 A HA 0.725 5.048 4.320 0.004 0.000 0.300 142 A C -1.006 176.464 177.584 -0.191 0.000 1.153 142 A CA -0.438 51.419 52.037 -0.299 0.000 0.764 142 A CB 1.497 20.054 19.000 -0.739 0.000 1.174 142 A HN 0.347 nan 8.150 nan 0.000 0.467 143 V N 3.444 123.079 119.914 -0.465 0.000 2.384 143 V HA 0.345 4.467 4.120 0.004 0.000 0.287 143 V C -0.471 175.442 176.094 -0.303 0.000 1.020 143 V CA -0.563 61.456 62.300 -0.470 0.000 0.850 143 V CB 1.355 32.514 31.823 -1.105 0.000 0.987 143 V HN 0.795 nan 8.190 nan 0.000 0.436 144 L N 5.132 126.330 121.223 -0.042 0.000 2.278 144 L HA 0.725 5.067 4.340 0.004 0.000 0.287 144 L C 0.653 177.598 176.870 0.124 0.000 1.072 144 L CA 0.419 55.272 54.840 0.023 0.000 0.819 144 L CB 0.709 42.803 42.059 0.058 0.000 1.176 144 L HN 0.728 nan 8.230 nan 0.000 0.435 145 G N 6.351 115.254 108.800 0.171 0.000 2.343 145 G HA2 0.635 4.597 3.960 0.004 0.000 0.319 145 G HA3 0.635 4.597 3.960 0.004 0.000 0.319 145 G C -0.893 173.961 174.900 -0.077 0.000 1.126 145 G CA -0.391 44.827 45.100 0.198 0.000 0.889 145 G HN 0.567 nan 8.290 nan 0.000 0.457 146 I N 1.601 122.106 120.570 -0.107 0.000 2.466 146 I HA 0.337 4.510 4.170 0.004 0.000 0.289 146 I C -0.839 175.179 176.117 -0.166 0.000 1.026 146 I CA -0.686 60.518 61.300 -0.159 0.000 1.078 146 I CB 2.133 40.112 38.000 -0.035 0.000 1.249 146 I HN 0.248 nan 8.210 nan 0.000 0.429 147 F N 5.834 125.757 119.950 -0.044 0.000 2.389 147 F HA 0.428 4.957 4.527 0.003 0.000 0.337 147 F C -0.094 175.642 175.800 -0.107 0.000 1.112 147 F CA -0.501 57.393 58.000 -0.176 0.000 1.192 147 F CB 0.718 39.274 39.000 -0.739 0.000 1.185 147 F HN 0.131 nan 8.300 nan 0.000 0.552 148 L N 3.377 124.740 121.223 0.232 0.000 2.313 148 L HA 0.426 4.768 4.340 0.004 0.000 0.283 148 L C -0.267 176.749 176.870 0.245 0.000 1.013 148 L CA -0.675 54.288 54.840 0.205 0.000 0.816 148 L CB 1.522 43.717 42.059 0.226 0.000 1.236 148 L HN 0.576 nan 8.230 nan 0.000 0.419 149 K N 2.077 122.600 120.400 0.205 0.000 2.208 149 K HA 0.780 5.102 4.320 0.004 0.000 0.247 149 K C -1.070 175.594 176.600 0.106 0.000 0.953 149 K CA -0.900 55.521 56.287 0.223 0.000 0.837 149 K CB 2.012 34.669 32.500 0.262 0.000 1.131 149 K HN 0.168 nan 8.250 nan 0.000 0.431 150 V N 1.887 121.844 119.914 0.072 0.000 2.461 150 V HA 0.462 4.585 4.120 0.004 0.000 0.275 150 V C 0.575 176.682 176.094 0.022 0.000 1.047 150 V CA 0.767 63.081 62.300 0.023 0.000 0.955 150 V CB 0.434 32.259 31.823 0.004 0.000 0.988 150 V HN 1.118 nan 8.190 nan 0.000 0.471 151 G N 3.679 112.486 108.800 0.010 0.000 3.074 151 G HA2 0.186 4.149 3.960 0.004 0.000 0.127 151 G HA3 0.186 4.149 3.960 0.004 0.000 0.127 151 G C -0.287 174.615 174.900 0.002 0.000 1.216 151 G CA -0.128 44.978 45.100 0.011 0.000 1.390 151 G HN 0.536 nan 8.290 nan 0.000 0.676 152 S N 0.918 116.623 115.700 0.008 0.000 2.580 152 S HA 0.620 5.092 4.470 0.004 0.000 0.274 152 S C 0.713 175.314 174.600 0.002 0.000 1.329 152 S CA 0.209 58.412 58.200 0.005 0.000 1.036 152 S CB 1.251 64.456 63.200 0.009 0.000 0.919 152 S HN 1.164 nan 8.310 nan 0.000 0.515 153 A N 2.070 124.889 122.820 -0.002 0.000 2.466 153 A HA 0.353 4.675 4.320 0.004 0.000 0.238 153 A C 0.197 177.790 177.584 0.015 0.000 1.074 153 A CA -0.044 51.991 52.037 -0.003 0.000 0.774 153 A CB 0.014 19.012 19.000 -0.003 0.000 1.015 153 A HN 0.604 nan 8.150 nan 0.000 0.498 154 K N 2.379 122.794 120.400 0.024 0.000 2.334 154 K HA 0.455 4.777 4.320 0.004 0.000 0.265 154 K C -2.276 174.364 176.600 0.067 0.000 1.039 154 K CA -2.064 54.254 56.287 0.051 0.000 0.920 154 K CB 1.125 33.669 32.500 0.072 0.000 1.160 154 K HN 0.289 nan 8.250 nan 0.000 0.451 155 P HA -0.094 nan 4.420 nan 0.000 0.216 155 P C 0.917 178.280 177.300 0.105 0.000 1.150 155 P CA 1.040 64.180 63.100 0.067 0.000 0.837 155 P CB 0.257 31.985 31.700 0.046 0.000 0.786 156 G N -0.642 108.226 108.800 0.113 0.000 2.535 156 G HA2 -0.188 3.774 3.960 0.004 0.000 0.218 156 G HA3 -0.188 3.774 3.960 0.004 0.000 0.218 156 G C 1.281 176.376 174.900 0.325 0.000 1.122 156 G CA 0.198 45.393 45.100 0.158 0.000 0.769 156 G HN 0.246 nan 8.290 nan 0.000 0.549 157 L N -0.474 120.915 121.223 0.277 0.000 2.477 157 L HA 0.309 4.651 4.340 0.004 0.000 0.220 157 L C 2.483 179.513 176.870 0.266 0.000 1.106 157 L CA 0.927 55.962 54.840 0.326 0.000 0.851 157 L CB 0.125 42.317 42.059 0.222 0.000 0.994 157 L HN 0.172 nan 8.230 nan 0.000 0.462 158 Q N 0.204 120.125 119.800 0.201 0.000 2.124 158 Q HA -0.206 4.136 4.340 0.004 0.000 0.202 158 Q C 2.062 178.167 176.000 0.174 0.000 0.977 158 Q CA 1.750 57.637 55.803 0.140 0.000 0.850 158 Q CB -0.066 28.730 28.738 0.097 0.000 0.901 158 Q HN 0.423 nan 8.270 nan 0.000 0.429 159 K N -0.889 119.675 120.400 0.273 0.000 2.103 159 K HA -0.124 4.198 4.320 0.004 0.000 0.207 159 K C 1.914 178.715 176.600 0.335 0.000 1.048 159 K CA 1.447 57.925 56.287 0.318 0.000 0.930 159 K CB -0.088 32.671 32.500 0.432 0.000 0.716 159 K HN 0.110 nan 8.250 nan 0.000 0.444 160 V N 0.762 120.841 119.914 0.276 0.000 2.307 160 V HA -0.196 3.927 4.120 0.004 0.000 0.245 160 V C 2.265 178.285 176.094 -0.123 0.000 1.045 160 V CA 1.355 63.652 62.300 -0.006 0.000 1.024 160 V CB -0.273 31.581 31.823 0.052 0.000 0.651 160 V HN 0.058 nan 8.190 nan 0.000 0.449 161 V N 0.273 120.184 119.914 -0.005 0.000 2.392 161 V HA -0.261 3.861 4.120 0.004 0.000 0.249 161 V C 2.191 178.238 176.094 -0.077 0.000 1.059 161 V CA 2.136 64.407 62.300 -0.048 0.000 1.051 161 V CB -0.655 31.168 31.823 -0.000 0.000 0.658 161 V HN 0.567 nan 8.190 nan 0.000 0.455 162 D N -0.784 119.604 120.400 -0.019 0.000 2.269 162 D HA -0.071 4.571 4.640 0.004 0.000 0.208 162 D C 1.851 178.125 176.300 -0.044 0.000 0.963 162 D CA 0.882 54.873 54.000 -0.015 0.000 0.864 162 D CB 0.303 41.122 40.800 0.033 0.000 0.936 162 D HN 0.373 nan 8.370 nan 0.000 0.505 163 V N 0.473 120.335 119.914 -0.086 0.000 3.608 163 V HA 0.040 4.162 4.120 0.004 0.000 0.269 163 V C 1.978 177.937 176.094 -0.224 0.000 1.245 163 V CA 0.272 62.499 62.300 -0.122 0.000 1.138 163 V CB -0.087 31.663 31.823 -0.122 0.000 0.841 163 V HN 0.115 nan 8.190 nan 0.000 0.451 164 L N -0.383 120.665 121.223 -0.292 0.000 2.191 164 L HA -0.118 4.224 4.340 0.004 0.000 0.212 164 L C 2.143 178.884 176.870 -0.215 0.000 1.103 164 L CA 1.417 56.043 54.840 -0.356 0.000 0.769 164 L CB -0.620 41.186 42.059 -0.422 0.000 0.908 164 L HN 0.317 nan 8.230 nan 0.000 0.438 165 D N -0.275 120.037 120.400 -0.147 0.000 2.218 165 D HA -0.130 4.512 4.640 0.004 0.000 0.204 165 D C 2.300 178.547 176.300 -0.089 0.000 0.976 165 D CA 1.556 55.498 54.000 -0.098 0.000 0.853 165 D CB 0.117 40.876 40.800 -0.068 0.000 0.939 165 D HN 0.362 nan 8.370 nan 0.000 0.481 166 S N 0.117 115.757 115.700 -0.101 0.000 2.562 166 S HA -0.031 4.441 4.470 0.004 0.000 0.221 166 S C 1.403 175.948 174.600 -0.092 0.000 0.975 166 S CA -0.147 58.004 58.200 -0.082 0.000 0.918 166 S CB -0.405 62.753 63.200 -0.070 0.000 0.772 166 S HN 0.402 nan 8.310 nan 0.000 0.531 167 I N -2.350 118.146 120.570 -0.123 0.000 3.176 167 I HA 0.513 4.685 4.170 0.004 0.000 0.339 167 I C 0.971 177.032 176.117 -0.093 0.000 1.505 167 I CA -0.737 60.495 61.300 -0.113 0.000 0.969 167 I CB 0.484 38.390 38.000 -0.157 0.000 1.636 167 I HN -0.055 nan 8.210 nan 0.000 0.523 168 K N 1.629 121.986 120.400 -0.072 0.000 2.147 168 K HA -0.034 4.288 4.320 0.004 0.000 0.205 168 K C 0.701 177.288 176.600 -0.020 0.000 1.049 168 K CA 1.779 58.036 56.287 -0.051 0.000 0.936 168 K CB 0.118 32.595 32.500 -0.039 0.000 0.722 168 K HN 0.696 nan 8.250 nan 0.000 0.446 169 T N -1.580 112.966 114.554 -0.014 0.000 2.940 169 T HA 0.247 4.599 4.350 0.004 0.000 0.288 169 T C -0.610 174.095 174.700 0.008 0.000 1.033 169 T CA -1.102 61.002 62.100 0.007 0.000 1.033 169 T CB 1.932 70.803 68.868 0.007 0.000 1.079 169 T HN 0.063 nan 8.240 nan 0.000 0.496 170 K N 0.163 120.578 120.400 0.026 0.000 2.484 170 K HA 0.324 4.646 4.320 0.004 0.000 0.280 170 K C 1.401 177.999 176.600 -0.004 0.000 1.013 170 K CA 1.261 57.560 56.287 0.020 0.000 1.029 170 K CB -0.588 31.933 32.500 0.034 0.000 0.902 170 K HN 1.132 nan 8.250 nan 0.000 0.481 171 G N 2.927 111.718 108.800 -0.016 0.000 2.217 171 G HA2 -0.205 3.757 3.960 0.004 0.000 0.246 171 G HA3 -0.205 3.757 3.960 0.004 0.000 0.246 171 G C -0.297 174.586 174.900 -0.028 0.000 0.990 171 G CA -0.111 44.975 45.100 -0.023 0.000 0.627 171 G HN 0.550 nan 8.290 nan 0.000 0.522 172 K N 1.418 121.800 120.400 -0.030 0.000 2.270 172 K HA 0.578 4.900 4.320 0.004 0.000 0.276 172 K C 0.481 177.050 176.600 -0.052 0.000 1.023 172 K CA 0.608 56.872 56.287 -0.039 0.000 0.955 172 K CB 1.521 33.996 32.500 -0.042 0.000 0.975 172 K HN 0.775 nan 8.250 nan 0.000 0.471 173 S N -0.214 115.454 115.700 -0.053 0.000 2.595 173 S HA 0.857 5.330 4.470 0.004 0.000 0.281 173 S C -1.147 173.418 174.600 -0.059 0.000 1.117 173 S CA -0.985 57.177 58.200 -0.064 0.000 0.873 173 S CB 2.216 65.383 63.200 -0.055 0.000 1.108 173 S HN 0.617 nan 8.310 nan 0.000 0.477 174 A N 1.031 123.812 122.820 -0.066 0.000 2.515 174 A HA 0.687 5.009 4.320 0.004 0.000 0.298 174 A C -1.256 176.327 177.584 -0.002 0.000 1.059 174 A CA -0.852 51.162 52.037 -0.037 0.000 0.698 174 A CB 0.871 19.842 19.000 -0.049 0.000 1.289 174 A HN 0.808 nan 8.150 nan 0.000 0.404 175 D N 0.466 120.879 120.400 0.021 0.000 2.488 175 D HA 0.262 4.904 4.640 0.004 0.000 0.238 175 D C -1.104 175.281 176.300 0.142 0.000 1.138 175 D CA 1.450 55.477 54.000 0.046 0.000 0.873 175 D CB 0.475 41.288 40.800 0.021 0.000 1.183 175 D HN 0.336 nan 8.370 nan 0.000 0.458 176 F N 1.763 121.658 119.950 -0.092 0.000 2.971 176 F HA 0.099 4.635 4.527 0.015 0.000 0.373 176 F C -0.335 175.418 175.800 -0.078 0.000 1.288 176 F CA -0.553 57.391 58.000 -0.094 0.000 1.204 176 F CB 0.594 39.500 39.000 -0.157 0.000 1.852 176 F HN 0.119 nan 8.300 nan 0.000 0.624 177 T N -0.496 113.938 114.554 -0.199 0.000 2.943 177 T HA 0.355 4.707 4.350 0.004 0.000 0.284 177 T C 0.386 174.964 174.700 -0.203 0.000 1.015 177 T CA -0.558 61.446 62.100 -0.159 0.000 1.042 177 T CB 1.530 70.350 68.868 -0.079 0.000 1.055 177 T HN 0.451 nan 8.240 nan 0.000 0.500 178 N N -0.613 118.022 118.700 -0.108 0.000 2.747 178 N HA -0.175 4.567 4.740 0.004 0.000 0.249 178 N C -0.842 174.628 175.510 -0.066 0.000 1.107 178 N CA 0.378 53.388 53.050 -0.067 0.000 0.707 178 N CB -1.464 36.983 38.487 -0.067 0.000 1.054 178 N HN 0.738 nan 8.380 nan 0.000 0.555 179 F N 1.973 121.795 119.950 -0.214 0.000 2.420 179 F HA 0.265 4.799 4.527 0.012 0.000 0.352 179 F C 0.505 176.378 175.800 0.121 0.000 1.108 179 F CA -0.629 57.311 58.000 -0.101 0.000 1.162 179 F CB 0.707 39.619 39.000 -0.146 0.000 1.118 179 F HN -0.107 nan 8.300 nan 0.000 0.510 180 D N 8.526 128.505 120.400 -0.703 0.000 2.427 180 D HA 0.292 4.934 4.640 0.004 0.000 0.226 180 D C -1.937 174.081 176.300 -0.470 0.000 1.076 180 D CA -2.456 51.325 54.000 -0.366 0.000 0.849 180 D CB 1.689 42.340 40.800 -0.247 0.000 1.052 180 D HN 0.268 nan 8.370 nan 0.000 0.515 181 P HA 0.027 nan 4.420 nan 0.000 0.237 181 P C 1.040 178.392 177.300 0.087 0.000 1.178 181 P CA 0.218 63.371 63.100 0.089 0.000 0.766 181 P CB 0.412 32.155 31.700 0.072 0.000 0.876 182 R N -0.056 120.492 120.500 0.080 0.000 2.152 182 R HA -0.016 4.327 4.340 0.004 0.000 0.232 182 R C 2.404 178.718 176.300 0.023 0.000 1.117 182 R CA 1.317 57.471 56.100 0.088 0.000 0.981 182 R CB -1.058 29.276 30.300 0.057 0.000 0.870 182 R HN 0.221 nan 8.270 nan 0.000 0.451 183 G N 0.329 109.112 108.800 -0.029 0.000 2.708 183 G HA2 -0.123 3.840 3.960 0.004 0.000 0.210 183 G HA3 -0.123 3.840 3.960 0.004 0.000 0.210 183 G C 1.108 176.044 174.900 0.059 0.000 1.141 183 G CA 0.255 45.352 45.100 -0.006 0.000 0.788 183 G HN 0.193 nan 8.290 nan 0.000 0.531 184 L N -0.167 121.099 121.223 0.071 0.000 2.693 184 L HA 0.392 4.734 4.340 0.004 0.000 0.235 184 L C 0.451 177.353 176.870 0.054 0.000 1.127 184 L CA -0.248 54.645 54.840 0.088 0.000 0.914 184 L CB 0.191 42.285 42.059 0.058 0.000 1.193 184 L HN 0.047 nan 8.230 nan 0.000 0.502 185 L N 1.595 122.840 121.223 0.038 0.000 2.375 185 L HA 0.344 4.687 4.340 0.004 0.000 0.271 185 L C -1.830 175.045 176.870 0.008 0.000 1.107 185 L CA -1.798 53.051 54.840 0.015 0.000 0.806 185 L CB 0.467 42.523 42.059 -0.005 0.000 1.146 185 L HN -0.145 nan 8.230 nan 0.000 0.447 186 P HA 0.134 nan 4.420 nan 0.000 0.279 186 P C -0.041 177.246 177.300 -0.023 0.000 1.282 186 P CA -0.437 62.659 63.100 -0.007 0.000 0.788 186 P CB 0.803 32.494 31.700 -0.015 0.000 1.139 187 E N -0.694 119.490 120.200 -0.026 0.000 2.047 187 E HA -0.062 4.290 4.350 0.004 0.000 0.191 187 E C 0.817 177.387 176.600 -0.049 0.000 0.987 187 E CA 1.036 57.415 56.400 -0.034 0.000 0.799 187 E CB -0.174 29.507 29.700 -0.032 0.000 0.752 187 E HN 0.328 nan 8.360 nan 0.000 0.449 188 S N -0.107 115.555 115.700 -0.064 0.000 2.541 188 S HA 0.295 4.768 4.470 0.004 0.000 0.283 188 S C 0.249 174.800 174.600 -0.081 0.000 1.196 188 S CA -0.632 57.517 58.200 -0.084 0.000 1.062 188 S CB 0.782 63.909 63.200 -0.123 0.000 1.009 188 S HN 0.143 nan 8.310 nan 0.000 0.502 189 L N 2.798 123.983 121.223 -0.063 0.000 2.965 189 L HA 0.341 4.684 4.340 0.004 0.000 0.254 189 L C -0.319 176.579 176.870 0.047 0.000 1.220 189 L CA -0.346 54.480 54.840 -0.023 0.000 1.023 189 L CB 0.042 42.086 42.059 -0.025 0.000 1.355 189 L HN 0.533 nan 8.230 nan 0.000 0.545 190 D N 1.283 121.636 120.400 -0.078 0.000 2.455 190 D HA 0.228 4.871 4.640 0.004 0.000 0.241 190 D C -0.424 175.792 176.300 -0.140 0.000 1.138 190 D CA 0.730 54.624 54.000 -0.176 0.000 0.877 190 D CB 0.680 41.166 40.800 -0.523 0.000 1.187 190 D HN 0.145 nan 8.370 nan 0.000 0.451 191 Y N -1.334 118.905 120.300 -0.102 0.000 2.655 191 Y HA 0.619 5.172 4.550 0.005 0.000 0.336 191 Y C -1.288 174.610 175.900 -0.004 0.000 1.154 191 Y CA -1.493 56.556 58.100 -0.085 0.000 1.055 191 Y CB 1.036 39.499 38.460 0.005 0.000 1.295 191 Y HN 0.215 nan 8.280 nan 0.000 0.465 192 W N 0.807 122.351 121.300 0.406 0.000 2.570 192 W HA 0.626 5.288 4.660 0.003 0.000 0.337 192 W C -0.642 176.131 176.519 0.424 0.000 1.067 192 W CA -0.726 56.811 57.345 0.320 0.000 1.229 192 W CB 2.192 31.812 29.460 0.266 0.000 1.355 192 W HN 0.698 nan 8.180 nan 0.000 0.555 193 T N 2.455 117.369 114.554 0.599 0.000 2.916 193 T HA 0.651 5.003 4.350 0.004 0.000 0.305 193 T C -1.707 173.261 174.700 0.447 0.000 1.119 193 T CA -0.251 62.124 62.100 0.458 0.000 1.008 193 T CB 1.372 70.466 68.868 0.377 0.000 1.129 193 T HN 0.327 nan 8.240 nan 0.000 0.480 194 Y N 2.020 122.468 120.300 0.247 0.000 2.624 194 Y HA 0.776 5.328 4.550 0.003 0.000 0.334 194 Y C -3.251 172.788 175.900 0.231 0.000 1.155 194 Y CA -2.553 55.667 58.100 0.201 0.000 1.046 194 Y CB 0.773 39.333 38.460 0.167 0.000 1.316 194 Y HN 0.401 nan 8.280 nan 0.000 0.457 195 P HA 0.504 nan 4.420 nan 0.000 0.286 195 P C -0.457 176.926 177.300 0.139 0.000 1.269 195 P CA 0.423 63.563 63.100 0.066 0.000 0.787 195 P CB 1.882 33.654 31.700 0.120 0.000 0.920 196 G N 1.704 110.591 108.800 0.145 0.000 2.896 196 G HA2 0.633 4.596 3.960 0.004 0.000 0.247 196 G HA3 0.633 4.596 3.960 0.004 0.000 0.247 196 G C -1.041 174.040 174.900 0.302 0.000 1.187 196 G CA -0.375 44.921 45.100 0.327 0.000 0.837 196 G HN 0.654 nan 8.290 nan 0.000 0.559 197 S N -1.314 114.639 115.700 0.421 0.000 2.661 197 S HA 0.724 5.196 4.470 0.004 0.000 0.285 197 S C -0.450 174.380 174.600 0.384 0.000 1.138 197 S CA -0.753 57.621 58.200 0.291 0.000 0.855 197 S CB 1.165 64.481 63.200 0.194 0.000 1.136 197 S HN 0.660 nan 8.310 nan 0.000 0.484 198 L N 1.572 122.921 121.223 0.211 0.000 2.483 198 L HA 0.244 4.586 4.340 0.004 0.000 0.276 198 L C 1.774 178.777 176.870 0.221 0.000 1.213 198 L CA 0.098 55.066 54.840 0.212 0.000 0.843 198 L CB 0.317 42.423 42.059 0.079 0.000 1.107 198 L HN 1.082 nan 8.230 nan 0.000 0.487 199 T N -3.600 111.128 114.554 0.290 0.000 3.086 199 T HA 0.089 4.441 4.350 0.004 0.000 0.250 199 T C 0.554 175.373 174.700 0.198 0.000 1.074 199 T CA 0.161 62.415 62.100 0.257 0.000 0.988 199 T CB -0.198 68.838 68.868 0.281 0.000 0.988 199 T HN 0.737 nan 8.240 nan 0.000 0.530 200 T N -0.745 113.792 114.554 -0.030 0.000 2.924 200 T HA 0.646 4.998 4.350 0.004 0.000 0.291 200 T C -3.334 170.826 174.700 -0.900 0.000 1.045 200 T CA -2.527 59.234 62.100 -0.565 0.000 1.015 200 T CB 1.525 70.082 68.868 -0.520 0.000 1.103 200 T HN -0.225 nan 8.240 nan 0.000 0.496 201 P HA 0.118 nan 4.420 nan 0.000 0.263 201 P C -1.752 174.987 177.300 -0.935 0.000 1.175 201 P CA -0.836 61.257 63.100 -1.679 0.000 0.761 201 P CB 0.030 30.035 31.700 -2.824 0.000 0.794 202 P HA 0.160 nan 4.420 nan 0.000 0.256 202 P C 0.130 177.210 177.300 -0.367 0.000 1.384 202 P CA 0.038 62.786 63.100 -0.585 0.000 0.879 202 P CB -0.008 31.593 31.700 -0.166 0.000 1.403 203 L N -2.687 118.337 121.223 -0.331 0.000 4.040 203 L HA -0.213 4.130 4.340 0.004 0.000 0.410 203 L C 0.322 177.171 176.870 -0.034 0.000 1.187 203 L CA 0.131 54.885 54.840 -0.144 0.000 0.956 203 L CB -2.226 39.760 42.059 -0.121 0.000 2.022 203 L HN 0.096 nan 8.230 nan 0.000 0.897 204 L N 0.641 121.838 121.223 -0.043 0.000 2.461 204 L HA 0.057 4.399 4.340 0.004 0.000 0.272 204 L C 1.244 178.124 176.870 0.016 0.000 1.197 204 L CA 0.329 55.159 54.840 -0.017 0.000 0.836 204 L CB 0.268 42.297 42.059 -0.051 0.000 1.105 204 L HN 0.131 nan 8.230 nan 0.000 0.477 205 E N 1.979 122.194 120.200 0.025 0.000 2.122 205 E HA 0.079 4.432 4.350 0.004 0.000 0.288 205 E C 0.151 176.767 176.600 0.026 0.000 1.260 205 E CA -0.234 56.197 56.400 0.051 0.000 1.344 205 E CB 0.115 29.850 29.700 0.058 0.000 1.337 205 E HN 0.712 nan 8.360 nan 0.000 0.484 206 C N -1.291 118.014 119.300 0.008 0.000 3.255 206 C HA 0.411 4.873 4.460 0.004 0.000 0.282 206 C C 0.415 175.394 174.990 -0.019 0.000 1.441 206 C CA -0.624 58.383 59.018 -0.019 0.000 1.785 206 C CB -0.936 26.762 27.740 -0.070 0.000 2.583 206 C HN 0.116 nan 8.230 nan 0.000 0.615 207 V N 2.085 121.979 119.914 -0.033 0.000 2.459 207 V HA 0.443 4.565 4.120 0.004 0.000 0.295 207 V C 0.119 176.101 176.094 -0.186 0.000 1.029 207 V CA 0.306 62.500 62.300 -0.175 0.000 0.874 207 V CB 1.732 33.340 31.823 -0.358 0.000 0.985 207 V HN 0.435 nan 8.190 nan 0.000 0.438 208 T N 4.646 119.061 114.554 -0.232 0.000 2.727 208 T HA 0.278 4.631 4.350 0.004 0.000 0.298 208 T C -0.481 173.998 174.700 -0.368 0.000 0.942 208 T CA -0.009 61.956 62.100 -0.225 0.000 0.997 208 T CB 0.021 68.776 68.868 -0.189 0.000 0.917 208 T HN 0.561 nan 8.240 nan 0.000 0.487 209 W N 3.569 124.669 121.300 -0.334 0.000 2.315 209 W HA 0.543 5.203 4.660 0.000 0.000 0.316 209 W C 0.054 176.457 176.519 -0.193 0.000 1.211 209 W CA -0.763 56.391 57.345 -0.318 0.000 1.201 209 W CB 0.545 29.661 29.460 -0.574 0.000 1.184 209 W HN 0.453 nan 8.180 nan 0.000 0.544 210 I N 4.686 125.308 120.570 0.086 0.000 2.448 210 I HA 0.216 4.388 4.170 0.004 0.000 0.281 210 I C -0.850 175.352 176.117 0.142 0.000 1.027 210 I CA -0.871 60.453 61.300 0.041 0.000 1.111 210 I CB 0.879 38.735 38.000 -0.241 0.000 1.236 210 I HN -0.082 nan 8.210 nan 0.000 0.452 211 V N 6.995 127.069 119.914 0.267 0.000 2.357 211 V HA 0.392 4.514 4.120 0.004 0.000 0.284 211 V C 0.305 176.564 176.094 0.274 0.000 1.018 211 V CA -0.575 61.843 62.300 0.197 0.000 0.841 211 V CB 1.804 33.732 31.823 0.174 0.000 0.991 211 V HN 0.501 nan 8.190 nan 0.000 0.437 212 L N 4.273 125.553 121.223 0.095 0.000 2.397 212 L HA 0.321 4.664 4.340 0.004 0.000 0.271 212 L C 1.673 178.596 176.870 0.088 0.000 1.148 212 L CA -0.118 54.758 54.840 0.061 0.000 0.825 212 L CB 0.757 42.813 42.059 -0.005 0.000 1.117 212 L HN 0.708 nan 8.230 nan 0.000 0.456 213 K N 2.216 122.519 120.400 -0.161 0.000 2.097 213 K HA -0.102 4.220 4.320 0.004 0.000 0.205 213 K C 0.679 177.275 176.600 -0.007 0.000 1.050 213 K CA 1.036 57.169 56.287 -0.257 0.000 0.938 213 K CB 0.230 32.215 32.500 -0.858 0.000 0.718 213 K HN 0.617 nan 8.250 nan 0.000 0.442 214 E N 1.972 122.133 120.200 -0.065 0.000 2.152 214 E HA 0.169 4.521 4.350 0.004 0.000 0.285 214 E C -2.433 174.187 176.600 0.034 0.000 1.043 214 E CA -2.710 53.676 56.400 -0.023 0.000 0.839 214 E CB 1.080 30.741 29.700 -0.066 0.000 1.069 214 E HN 0.095 nan 8.360 nan 0.000 0.399 215 P HA 0.152 nan 4.420 nan 0.000 0.276 215 P C -0.464 176.863 177.300 0.045 0.000 1.244 215 P CA -0.223 62.895 63.100 0.030 0.000 0.801 215 P CB 0.520 32.195 31.700 -0.041 0.000 1.006 216 I N -1.840 118.767 120.570 0.061 0.000 2.566 216 I HA 0.623 4.795 4.170 0.004 0.000 0.303 216 I C 0.009 176.173 176.117 0.078 0.000 0.983 216 I CA -0.821 60.519 61.300 0.067 0.000 1.235 216 I CB 1.782 39.830 38.000 0.080 0.000 1.386 216 I HN 0.240 nan 8.210 nan 0.000 0.494 217 S N 4.970 120.708 115.700 0.064 0.000 2.489 217 S HA 0.770 5.243 4.470 0.004 0.000 0.291 217 S C -0.315 174.309 174.600 0.040 0.000 1.151 217 S CA -0.488 57.746 58.200 0.057 0.000 1.082 217 S CB 1.573 64.800 63.200 0.045 0.000 1.019 217 S HN 0.989 nan 8.310 nan 0.000 0.492 218 V N 0.561 120.486 119.914 0.017 0.000 3.001 218 V HA 0.896 5.018 4.120 0.004 0.000 0.314 218 V C 0.117 176.182 176.094 -0.048 0.000 1.099 218 V CA -0.639 61.645 62.300 -0.027 0.000 0.989 218 V CB 1.274 33.045 31.823 -0.086 0.000 1.040 218 V HN 1.188 nan 8.190 nan 0.000 0.434 219 S N 1.435 117.095 115.700 -0.066 0.000 2.617 219 S HA 0.281 4.753 4.470 0.004 0.000 0.269 219 S C 1.450 175.994 174.600 -0.093 0.000 1.292 219 S CA 0.181 58.344 58.200 -0.062 0.000 1.010 219 S CB 1.174 64.344 63.200 -0.049 0.000 0.944 219 S HN 1.999 nan 8.310 nan 0.000 0.536 220 S N 1.182 116.840 115.700 -0.069 0.000 2.383 220 S HA -0.210 4.263 4.470 0.004 0.000 0.229 220 S C 1.328 175.868 174.600 -0.101 0.000 1.030 220 S CA 1.424 59.578 58.200 -0.077 0.000 1.002 220 S CB -0.910 62.263 63.200 -0.045 0.000 0.829 220 S HN 0.827 nan 8.310 nan 0.000 0.467 221 E N 1.651 121.799 120.200 -0.088 0.000 2.072 221 E HA -0.098 4.254 4.350 0.004 0.000 0.191 221 E C 2.435 178.953 176.600 -0.137 0.000 0.985 221 E CA 1.424 57.771 56.400 -0.089 0.000 0.801 221 E CB -0.368 29.295 29.700 -0.061 0.000 0.750 221 E HN 0.686 nan 8.360 nan 0.000 0.452 222 Q N 0.122 119.821 119.800 -0.168 0.000 2.050 222 Q HA -0.132 4.210 4.340 0.004 0.000 0.202 222 Q C 2.370 178.082 176.000 -0.481 0.000 0.980 222 Q CA 1.463 57.111 55.803 -0.258 0.000 0.840 222 Q CB -0.271 28.326 28.738 -0.235 0.000 0.898 222 Q HN 0.202 nan 8.270 nan 0.000 0.424 223 V N 0.881 120.486 119.914 -0.515 0.000 2.667 223 V HA -0.172 3.950 4.120 0.004 0.000 0.252 223 V C 1.934 177.774 176.094 -0.422 0.000 1.065 223 V CA 1.032 62.891 62.300 -0.734 0.000 1.083 223 V CB -0.237 31.301 31.823 -0.475 0.000 0.692 223 V HN 0.328 nan 8.190 nan 0.000 0.468 224 L N -0.319 120.766 121.223 -0.230 0.000 2.079 224 L HA -0.198 4.145 4.340 0.004 0.000 0.210 224 L C 2.646 179.457 176.870 -0.098 0.000 1.081 224 L CA 1.773 56.544 54.840 -0.114 0.000 0.752 224 L CB -0.605 41.409 42.059 -0.075 0.000 0.896 224 L HN 0.276 nan 8.230 nan 0.000 0.433 225 K N -0.708 119.613 120.400 -0.132 0.000 2.148 225 K HA -0.109 4.214 4.320 0.004 0.000 0.204 225 K C 2.087 178.674 176.600 -0.023 0.000 1.050 225 K CA 1.014 57.256 56.287 -0.074 0.000 0.942 225 K CB -0.162 32.292 32.500 -0.077 0.000 0.724 225 K HN 0.147 nan 8.250 nan 0.000 0.446 226 F N 1.699 121.409 119.950 -0.400 0.000 2.171 226 F HA -0.106 4.431 4.527 0.016 0.000 0.300 226 F C 2.005 177.603 175.800 -0.337 0.000 1.090 226 F CA 1.084 58.696 58.000 -0.646 0.000 1.293 226 F CB -0.637 37.550 39.000 -1.356 0.000 1.013 226 F HN -0.033 nan 8.300 nan 0.000 0.486 227 R N 0.076 120.606 120.500 0.050 0.000 2.323 227 R HA -0.035 4.307 4.340 0.004 0.000 0.198 227 R C 1.560 177.934 176.300 0.123 0.000 0.988 227 R CA 0.331 56.560 56.100 0.215 0.000 1.041 227 R CB -0.178 30.228 30.300 0.178 0.000 0.926 227 R HN 0.260 nan 8.270 nan 0.000 0.476 228 K N 0.350 120.783 120.400 0.056 0.000 2.393 228 K HA 0.146 4.468 4.320 0.004 0.000 0.193 228 K C 0.353 176.964 176.600 0.017 0.000 1.026 228 K CA 0.008 56.310 56.287 0.026 0.000 1.064 228 K CB 0.334 32.831 32.500 -0.006 0.000 0.833 228 K HN 0.069 nan 8.250 nan 0.000 0.521 229 L N 1.090 122.336 121.223 0.038 0.000 2.472 229 L HA 0.055 4.398 4.340 0.004 0.000 0.260 229 L C 0.163 177.031 176.870 -0.003 0.000 1.209 229 L CA 0.012 54.866 54.840 0.024 0.000 0.817 229 L CB 0.336 42.450 42.059 0.092 0.000 1.106 229 L HN 0.110 nan 8.230 nan 0.000 0.479 230 N N -0.355 118.338 118.700 -0.012 0.000 2.321 230 N HA 0.252 4.994 4.740 0.004 0.000 0.299 230 N C -0.008 175.517 175.510 0.024 0.000 1.048 230 N CA -0.676 52.369 53.050 -0.008 0.000 0.836 230 N CB 1.621 40.127 38.487 0.031 0.000 1.269 230 N HN 0.371 nan 8.380 nan 0.000 0.486 231 F N 0.634 120.627 119.950 0.072 0.000 2.259 231 F HA -0.059 4.448 4.527 -0.034 0.000 0.298 231 F C 1.624 177.439 175.800 0.025 0.000 1.088 231 F CA 0.401 58.432 58.000 0.053 0.000 1.358 231 F CB -0.255 38.777 39.000 0.053 0.000 1.040 231 F HN 0.489 nan 8.300 nan 0.000 0.505 232 N N 0.634 119.460 118.700 0.210 0.000 2.445 232 N HA 0.212 4.954 4.740 0.004 0.000 0.264 232 N C 0.446 175.998 175.510 0.069 0.000 1.227 232 N CA 0.134 53.252 53.050 0.114 0.000 0.963 232 N CB 0.834 39.377 38.487 0.094 0.000 1.188 232 N HN 0.081 nan 8.380 nan 0.000 0.491 233 G N -0.557 108.267 108.800 0.040 0.000 2.539 233 G HA2 0.094 4.056 3.960 0.004 0.000 0.258 233 G HA3 0.094 4.056 3.960 0.004 0.000 0.258 233 G C -0.246 174.665 174.900 0.017 0.000 1.202 233 G CA -0.521 44.591 45.100 0.020 0.000 0.851 233 G HN 0.755 nan 8.290 nan 0.000 0.556 234 E N -0.472 119.733 120.200 0.008 0.000 2.481 234 E HA 0.268 4.621 4.350 0.004 0.000 0.263 234 E C 1.509 178.112 176.600 0.006 0.000 0.992 234 E CA 1.133 57.537 56.400 0.005 0.000 0.938 234 E CB 0.061 29.760 29.700 -0.001 0.000 0.933 234 E HN 1.017 nan 8.360 nan 0.000 0.453 235 G N 3.334 112.139 108.800 0.008 0.000 2.234 235 G HA2 -0.327 3.635 3.960 0.004 0.000 0.260 235 G HA3 -0.327 3.635 3.960 0.004 0.000 0.260 235 G C 0.089 174.996 174.900 0.011 0.000 0.987 235 G CA 0.563 45.668 45.100 0.007 0.000 0.625 235 G HN 0.600 nan 8.290 nan 0.000 0.532 236 E N 1.385 121.594 120.200 0.015 0.000 2.318 236 E HA 0.465 4.818 4.350 0.004 0.000 0.265 236 E C -2.159 174.458 176.600 0.028 0.000 1.069 236 E CA -1.805 54.607 56.400 0.020 0.000 0.893 236 E CB 0.647 30.361 29.700 0.023 0.000 1.076 236 E HN 0.112 nan 8.360 nan 0.000 0.414 237 P HA -0.092 nan 4.420 nan 0.000 0.262 237 P C -0.823 176.508 177.300 0.053 0.000 1.182 237 P CA 0.415 63.538 63.100 0.038 0.000 0.761 237 P CB 0.308 32.031 31.700 0.038 0.000 0.795 238 E N 2.482 122.713 120.200 0.052 0.000 2.265 238 E HA 0.035 4.387 4.350 0.004 0.000 0.272 238 E C -0.465 176.187 176.600 0.085 0.000 1.067 238 E CA -0.156 56.281 56.400 0.062 0.000 0.900 238 E CB 0.275 30.003 29.700 0.047 0.000 1.017 238 E HN 0.171 nan 8.360 nan 0.000 0.431 239 E N 4.680 124.952 120.200 0.121 0.000 2.185 239 E HA 0.254 4.606 4.350 0.004 0.000 0.261 239 E C -1.047 175.645 176.600 0.153 0.000 0.879 239 E CA -0.678 55.828 56.400 0.177 0.000 0.756 239 E CB 0.917 30.776 29.700 0.265 0.000 1.152 239 E HN 0.548 nan 8.360 nan 0.000 0.416 240 L N 3.675 124.956 121.223 0.097 0.000 2.453 240 L HA 0.239 4.581 4.340 0.004 0.000 0.272 240 L C 1.056 177.793 176.870 -0.222 0.000 1.182 240 L CA 0.045 54.884 54.840 -0.001 0.000 0.858 240 L CB 0.444 42.533 42.059 0.050 0.000 1.120 240 L HN 0.478 nan 8.230 nan 0.000 0.474 241 M N 5.946 125.290 119.600 -0.425 0.000 2.557 241 M HA 0.329 4.811 4.480 0.004 0.000 0.328 241 M C -0.871 175.258 176.300 -0.286 0.000 1.423 241 M CA -0.353 54.360 55.300 -0.978 0.000 1.418 241 M CB -0.097 32.158 32.600 -0.574 0.000 1.381 241 M HN 0.447 nan 8.290 nan 0.000 0.467 242 V N 1.029 120.772 119.914 -0.285 0.000 3.049 242 V HA 0.568 4.690 4.120 0.004 0.000 0.309 242 V C -0.482 175.585 176.094 -0.044 0.000 1.148 242 V CA -0.956 61.323 62.300 -0.036 0.000 0.990 242 V CB 1.953 33.874 31.823 0.163 0.000 1.039 242 V HN 0.753 nan 8.190 nan 0.000 0.430 243 D N 2.348 122.740 120.400 -0.014 0.000 2.705 243 D HA -0.147 4.495 4.640 0.004 0.000 0.240 243 D C 0.176 176.248 176.300 -0.379 0.000 1.137 243 D CA 1.358 55.375 54.000 0.029 0.000 0.677 243 D CB -0.884 39.947 40.800 0.050 0.000 1.049 243 D HN 1.076 nan 8.370 nan 0.000 0.427 244 N N 0.344 118.752 118.700 -0.487 0.000 2.758 244 N HA 0.086 4.828 4.740 0.004 0.000 0.293 244 N C -0.122 175.051 175.510 -0.563 0.000 1.273 244 N CA -0.622 51.731 53.050 -1.161 0.000 1.022 244 N CB -0.372 37.646 38.487 -0.782 0.000 1.334 244 N HN 0.429 nan 8.380 nan 0.000 0.519 245 W N -0.408 120.735 121.300 -0.261 0.000 2.761 245 W HA 0.551 5.212 4.660 0.003 0.000 0.340 245 W C -0.460 176.174 176.519 0.191 0.000 1.072 245 W CA -1.085 56.302 57.345 0.069 0.000 1.215 245 W CB 0.742 30.234 29.460 0.053 0.000 1.420 245 W HN -0.106 nan 8.180 nan 0.000 0.519 246 R N 3.816 124.547 120.500 0.386 0.000 2.404 246 R HA 0.437 4.779 4.340 0.004 0.000 0.291 246 R C -2.178 174.275 176.300 0.254 0.000 1.025 246 R CA -1.430 54.772 56.100 0.170 0.000 0.991 246 R CB 1.391 31.789 30.300 0.162 0.000 1.053 246 R HN 0.159 nan 8.270 nan 0.000 0.479 247 P HA 0.095 nan 4.420 nan 0.000 0.274 247 P C -1.011 176.327 177.300 0.064 0.000 1.246 247 P CA -0.367 62.866 63.100 0.222 0.000 0.795 247 P CB 0.659 32.430 31.700 0.118 0.000 1.006 248 A N 2.090 124.933 122.820 0.038 0.000 2.540 248 A HA 0.118 4.441 4.320 0.004 0.000 0.239 248 A C 0.439 177.993 177.584 -0.050 0.000 1.061 248 A CA 0.218 52.227 52.037 -0.046 0.000 0.758 248 A CB -0.463 18.505 19.000 -0.054 0.000 0.991 248 A HN 0.432 nan 8.150 nan 0.000 0.502 249 Q N 1.326 121.086 119.800 -0.068 0.000 2.248 249 Q HA 0.505 4.848 4.340 0.004 0.000 0.263 249 Q C -2.464 173.502 176.000 -0.056 0.000 1.007 249 Q CA -2.012 53.761 55.803 -0.051 0.000 0.877 249 Q CB 0.723 29.445 28.738 -0.028 0.000 1.315 249 Q HN 0.565 nan 8.270 nan 0.000 0.454 250 P HA 0.041 nan 4.420 nan 0.000 0.271 250 P C 0.482 177.760 177.300 -0.037 0.000 1.216 250 P CA -0.303 62.773 63.100 -0.041 0.000 0.776 250 P CB 0.737 32.419 31.700 -0.029 0.000 0.881 251 L N 2.645 123.837 121.223 -0.051 0.000 2.156 251 L HA -0.082 4.261 4.340 0.004 0.000 0.208 251 L C 1.322 178.188 176.870 -0.008 0.000 1.095 251 L CA 1.517 56.327 54.840 -0.051 0.000 0.770 251 L CB -0.865 41.149 42.059 -0.075 0.000 0.914 251 L HN 0.506 nan 8.230 nan 0.000 0.439 252 K N -0.888 119.508 120.400 -0.007 0.000 1.844 252 K HA -0.353 3.969 4.320 0.004 0.000 0.160 252 K C 0.272 176.881 176.600 0.015 0.000 1.448 252 K CA 1.929 58.221 56.287 0.008 0.000 0.446 252 K CB -1.351 31.160 32.500 0.018 0.000 0.635 252 K HN 0.337 nan 8.250 nan 0.000 0.848 253 N N 2.070 120.787 118.700 0.029 0.000 2.994 253 N HA 0.139 4.882 4.740 0.004 0.000 0.306 253 N C -0.868 174.670 175.510 0.048 0.000 1.348 253 N CA -0.095 52.974 53.050 0.032 0.000 1.109 253 N CB 0.363 38.869 38.487 0.031 0.000 1.415 253 N HN 0.159 nan 8.380 nan 0.000 0.529 254 R N 0.280 120.810 120.500 0.050 0.000 2.807 254 R HA 0.380 4.722 4.340 0.004 0.000 0.276 254 R C -0.806 175.527 176.300 0.056 0.000 0.979 254 R CA -0.804 55.342 56.100 0.076 0.000 0.928 254 R CB 1.968 32.341 30.300 0.123 0.000 1.191 254 R HN 0.186 nan 8.270 nan 0.000 0.471 255 Q N 2.750 122.598 119.800 0.080 0.000 2.331 255 Q HA 0.378 4.720 4.340 0.004 0.000 0.267 255 Q C -1.060 175.007 176.000 0.112 0.000 1.006 255 Q CA -0.590 55.255 55.803 0.069 0.000 0.818 255 Q CB 1.440 30.214 28.738 0.060 0.000 1.276 255 Q HN 0.563 nan 8.270 nan 0.000 0.450 256 I N 3.865 124.484 120.570 0.082 0.000 2.395 256 I HA 0.269 4.442 4.170 0.004 0.000 0.289 256 I C 0.024 176.235 176.117 0.156 0.000 1.023 256 I CA -0.253 61.129 61.300 0.137 0.000 1.350 256 I CB 0.925 38.944 38.000 0.033 0.000 1.409 256 I HN 0.377 nan 8.210 nan 0.000 0.507 257 K N 5.065 125.592 120.400 0.211 0.000 2.156 257 K HA 0.792 5.114 4.320 0.004 0.000 0.254 257 K C -0.741 175.971 176.600 0.187 0.000 0.950 257 K CA -0.732 55.645 56.287 0.151 0.000 0.849 257 K CB 2.305 34.868 32.500 0.105 0.000 1.100 257 K HN 0.685 nan 8.250 nan 0.000 0.434 258 A N 0.668 123.516 122.820 0.046 0.000 2.350 258 A HA 0.316 4.639 4.320 0.004 0.000 0.324 258 A C 0.544 177.976 177.584 -0.253 0.000 1.118 258 A CA -0.636 51.296 52.037 -0.176 0.000 0.783 258 A CB 1.127 19.866 19.000 -0.436 0.000 1.236 258 A HN 0.750 nan 8.150 nan 0.000 0.457 259 S N 0.424 115.884 115.700 -0.401 0.000 2.575 259 S HA 0.384 4.857 4.470 0.004 0.000 0.215 259 S C 0.057 174.704 174.600 0.078 0.000 0.966 259 S CA 0.149 58.166 58.200 -0.305 0.000 0.911 259 S CB -0.788 61.895 63.200 -0.862 0.000 0.780 259 S HN 1.231 nan 8.310 nan 0.000 0.514 260 F N 0.418 120.330 119.950 -0.063 0.000 2.643 260 F HA 0.903 5.432 4.527 0.004 0.000 0.314 260 F C -0.834 174.795 175.800 -0.286 0.000 1.096 260 F CA -1.472 56.430 58.000 -0.163 0.000 0.953 260 F CB 1.056 39.913 39.000 -0.239 0.000 1.345 260 F HN 0.072 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.144 120.400 -0.427 0.000 2.780 261 K HA 0.000 4.322 4.320 0.004 0.000 0.191 261 K CA 0.000 56.016 56.287 -0.452 0.000 0.838 261 K CB 0.000 32.044 32.500 -0.760 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543