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 1xev_1_D 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 0.000 175.196 175.328 -0.221 0.000 0.993 3 H CA 0.000 55.888 56.048 -0.266 0.000 1.023 3 H CB 0.000 29.658 29.762 -0.173 0.000 1.292 4 H N 0.051 119.058 119.070 -0.106 0.000 2.730 4 H HA -0.013 4.543 4.556 0.000 0.000 0.376 4 H C 0.857 176.089 175.328 -0.161 0.000 1.299 4 H CA 0.651 56.636 56.048 -0.106 0.000 1.447 4 H CB 0.290 29.941 29.762 -0.186 0.000 1.493 4 H HN 0.501 nan 8.280 nan 0.000 0.619 5 W N 0.087 121.394 121.300 0.013 0.000 2.112 5 W HA 0.469 5.130 4.660 0.000 0.000 0.349 5 W C -0.100 176.331 176.519 -0.147 0.000 1.289 5 W CA -0.225 57.068 57.345 -0.086 0.000 1.256 5 W CB -0.121 29.169 29.460 -0.284 0.000 1.148 5 W HN 0.663 nan 8.180 nan 0.000 0.590 6 G N 0.949 109.810 108.800 0.103 0.000 2.510 6 G HA2 0.336 4.296 3.960 0.000 0.000 0.277 6 G HA3 0.336 4.296 3.960 0.000 0.000 0.277 6 G C -1.830 172.966 174.900 -0.174 0.000 1.223 6 G CA -0.713 44.245 45.100 -0.236 0.000 0.887 6 G HN 0.441 nan 8.290 nan 0.000 0.485 7 Y N 0.977 121.238 120.300 -0.065 0.000 2.612 7 Y HA 0.448 4.998 4.550 0.000 0.000 0.250 7 Y C 1.683 177.532 175.900 -0.085 0.000 1.175 7 Y CA -0.182 57.896 58.100 -0.036 0.000 1.205 7 Y CB 0.858 39.300 38.460 -0.031 0.000 1.201 7 Y HN 0.673 nan 8.280 nan 0.000 0.532 8 G N 0.247 109.043 108.800 -0.007 0.000 2.611 8 G HA2 0.067 4.028 3.960 0.000 0.000 0.273 8 G HA3 0.067 4.028 3.960 0.000 0.000 0.273 8 G C 0.957 175.887 174.900 0.051 0.000 1.305 8 G CA -0.196 44.914 45.100 0.017 0.000 1.010 8 G HN 0.120 nan 8.290 nan 0.000 0.509 9 K N -1.222 119.232 120.400 0.089 0.000 2.167 9 K HA 0.009 4.330 4.320 0.000 0.000 0.203 9 K C 1.867 178.444 176.600 -0.038 0.000 1.052 9 K CA 1.383 57.689 56.287 0.031 0.000 0.956 9 K CB -0.237 32.268 32.500 0.008 0.000 0.735 9 K HN 0.561 nan 8.250 nan 0.000 0.451 10 H N -0.758 118.291 119.070 -0.035 0.000 2.551 10 H HA 0.224 4.780 4.556 0.000 0.000 0.271 10 H C -0.056 174.996 175.328 -0.461 0.000 0.984 10 H CA 0.661 56.611 56.048 -0.163 0.000 1.164 10 H CB 0.238 29.966 29.762 -0.056 0.000 1.437 10 H HN 0.340 nan 8.280 nan 0.000 0.550 11 N N -0.374 118.238 118.700 -0.146 0.000 2.387 11 N HA 0.120 4.861 4.740 0.000 0.000 0.259 11 N C 0.540 176.151 175.510 0.167 0.000 1.369 11 N CA 0.087 53.071 53.050 -0.111 0.000 0.867 11 N CB -0.066 38.287 38.487 -0.223 0.000 1.341 11 N HN 0.151 nan 8.380 nan 0.000 0.495 12 G N 1.209 110.128 108.800 0.197 0.000 2.588 12 G HA2 0.296 4.256 3.960 0.000 0.000 0.278 12 G HA3 0.296 4.256 3.960 0.000 0.000 0.278 12 G C -1.477 173.199 174.900 -0.372 0.000 1.307 12 G CA -1.158 43.953 45.100 0.018 0.000 1.016 12 G HN -0.056 nan 8.290 nan 0.000 0.503 13 P HA -0.120 nan 4.420 nan 0.000 0.217 13 P C 1.408 178.197 177.300 -0.852 0.000 1.148 13 P CA 1.100 63.182 63.100 -1.696 0.000 0.834 13 P CB 0.251 31.272 31.700 -1.132 0.000 0.783 14 E N -2.092 117.828 120.200 -0.466 0.000 2.502 14 E HA -0.080 4.270 4.350 0.000 0.000 0.194 14 E C 1.261 177.732 176.600 -0.215 0.000 1.062 14 E CA 0.671 56.888 56.400 -0.304 0.000 0.867 14 E CB -0.495 29.011 29.700 -0.322 0.000 0.888 14 E HN 0.546 nan 8.360 nan 0.000 0.510 15 H N -2.106 116.973 119.070 0.014 0.000 2.750 15 H HA 0.028 4.584 4.556 0.000 0.000 0.263 15 H C 1.149 176.616 175.328 0.230 0.000 0.964 15 H CA -0.115 56.014 56.048 0.134 0.000 1.205 15 H CB 0.185 30.029 29.762 0.138 0.000 1.454 15 H HN 0.187 nan 8.280 nan 0.000 0.503 16 W N 2.079 123.470 121.300 0.152 0.000 2.331 16 W HA -0.183 4.477 4.660 0.000 0.000 0.291 16 W C 2.483 179.083 176.519 0.134 0.000 1.214 16 W CA 1.566 58.984 57.345 0.122 0.000 1.228 16 W CB -1.289 28.185 29.460 0.024 0.000 1.135 16 W HN 0.581 nan 8.180 nan 0.000 0.537 17 H N -0.811 118.432 119.070 0.288 0.000 2.457 17 H HA -0.059 4.497 4.556 0.000 0.000 0.297 17 H C 1.877 177.283 175.328 0.130 0.000 1.092 17 H CA 1.961 58.118 56.048 0.180 0.000 1.309 17 H CB -0.686 29.136 29.762 0.100 0.000 1.382 17 H HN 0.042 nan 8.280 nan 0.000 0.535 18 K N -0.034 120.065 120.400 -0.502 0.000 2.097 18 K HA -0.125 4.195 4.320 0.000 0.000 0.206 18 K C 1.123 177.626 176.600 -0.162 0.000 1.049 18 K CA 1.587 57.671 56.287 -0.339 0.000 0.933 18 K CB 0.116 32.447 32.500 -0.282 0.000 0.717 18 K HN 0.447 nan 8.250 nan 0.000 0.442 19 D N -1.132 119.180 120.400 -0.147 0.000 2.355 19 D HA 0.052 4.692 4.640 0.000 0.000 0.206 19 D C -0.410 175.423 176.300 -0.779 0.000 1.010 19 D CA 0.594 54.344 54.000 -0.417 0.000 0.875 19 D CB 0.516 41.040 40.800 -0.460 0.000 0.966 19 D HN 0.012 nan 8.370 nan 0.000 0.512 20 F N -0.027 119.906 119.950 -0.028 0.000 2.824 20 F HA 0.301 4.828 4.527 0.000 0.000 0.375 20 F C -1.890 173.930 175.800 0.033 0.000 1.190 20 F CA -1.887 56.095 58.000 -0.030 0.000 1.180 20 F CB 2.047 40.985 39.000 -0.103 0.000 1.477 20 F HN -0.265 nan 8.300 nan 0.000 0.542 21 P HA -0.203 nan 4.420 nan 0.000 0.218 21 P C 1.929 179.309 177.300 0.134 0.000 1.146 21 P CA 1.070 64.250 63.100 0.134 0.000 0.813 21 P CB 0.315 32.060 31.700 0.076 0.000 0.778 22 I N -0.625 120.024 120.570 0.132 0.000 3.010 22 I HA -0.118 4.052 4.170 0.000 0.000 0.271 22 I C 1.788 177.970 176.117 0.108 0.000 1.293 22 I CA 0.334 61.695 61.300 0.101 0.000 1.452 22 I CB -0.962 37.089 38.000 0.085 0.000 1.082 22 I HN -0.159 nan 8.210 nan 0.000 0.484 23 A N -0.044 122.867 122.820 0.152 0.000 2.076 23 A HA -0.193 4.128 4.320 0.000 0.000 0.220 23 A C 2.033 179.680 177.584 0.105 0.000 1.160 23 A CA 1.459 53.591 52.037 0.159 0.000 0.653 23 A CB -0.465 18.685 19.000 0.251 0.000 0.801 23 A HN 0.514 nan 8.150 nan 0.000 0.455 24 K N -0.174 120.276 120.400 0.085 0.000 2.576 24 K HA 0.254 4.574 4.320 0.000 0.000 0.209 24 K C 0.939 177.562 176.600 0.038 0.000 1.049 24 K CA 0.080 56.391 56.287 0.040 0.000 1.140 24 K CB 0.615 33.122 32.500 0.012 0.000 0.871 24 K HN 0.384 nan 8.250 nan 0.000 0.479 25 G N 0.922 109.753 108.800 0.052 0.000 2.525 25 G HA2 -0.033 3.927 3.960 0.000 0.000 0.276 25 G HA3 -0.033 3.927 3.960 0.000 0.000 0.276 25 G C 0.563 175.490 174.900 0.046 0.000 1.388 25 G CA -0.289 44.840 45.100 0.048 0.000 1.050 25 G HN 0.089 nan 8.290 nan 0.000 0.520 26 E N -0.394 119.836 120.200 0.049 0.000 2.400 26 E HA 0.020 4.371 4.350 0.000 0.000 0.195 26 E C 1.033 177.677 176.600 0.073 0.000 1.012 26 E CA 0.398 56.830 56.400 0.052 0.000 0.875 26 E CB 0.441 30.168 29.700 0.046 0.000 0.859 26 E HN 0.412 nan 8.360 nan 0.000 0.498 27 R N 1.317 121.869 120.500 0.086 0.000 2.881 27 R HA 0.244 4.584 4.340 0.000 0.000 0.331 27 R C -0.074 176.312 176.300 0.144 0.000 1.207 27 R CA -0.217 55.957 56.100 0.123 0.000 1.265 27 R CB 0.831 31.199 30.300 0.113 0.000 1.351 27 R HN -0.064 nan 8.270 nan 0.000 0.613 28 Q N 0.726 120.603 119.800 0.128 0.000 2.227 28 Q HA 0.416 4.757 4.340 0.000 0.000 0.245 28 Q C -0.194 175.892 176.000 0.143 0.000 0.926 28 Q CA -0.041 55.837 55.803 0.125 0.000 0.895 28 Q CB 2.271 31.061 28.738 0.085 0.000 1.230 28 Q HN 0.117 nan 8.270 nan 0.000 0.450 29 S N 2.025 117.803 115.700 0.130 0.000 2.599 29 S HA 0.662 5.132 4.470 0.000 0.000 0.294 29 S C -2.318 172.258 174.600 -0.040 0.000 1.094 29 S CA -1.089 57.132 58.200 0.036 0.000 0.931 29 S CB 2.098 65.312 63.200 0.024 0.000 1.093 29 S HN 0.452 nan 8.310 nan 0.000 0.488 30 P HA 0.550 nan 4.420 nan 0.000 0.302 30 P C -0.955 176.190 177.300 -0.257 0.000 1.307 30 P CA -0.418 62.386 63.100 -0.493 0.000 0.754 30 P CB 0.564 31.758 31.700 -0.843 0.000 1.298 31 V N -4.680 115.079 119.914 -0.258 0.000 3.181 31 V HA 0.588 4.708 4.120 0.000 0.000 0.308 31 V C -1.120 174.908 176.094 -0.110 0.000 1.214 31 V CA -1.038 61.157 62.300 -0.174 0.000 1.053 31 V CB 1.426 33.071 31.823 -0.297 0.000 1.069 31 V HN 0.490 nan 8.190 nan 0.000 0.441 32 D N 0.482 120.811 120.400 -0.118 0.000 2.177 32 D HA 0.584 5.224 4.640 0.000 0.000 0.247 32 D C -0.835 175.363 176.300 -0.170 0.000 1.063 32 D CA -0.267 53.672 54.000 -0.101 0.000 0.867 32 D CB 1.408 42.160 40.800 -0.082 0.000 1.168 32 D HN 0.569 nan 8.370 nan 0.000 0.445 33 I N 3.543 123.986 120.570 -0.212 0.000 2.306 33 I HA 0.153 4.323 4.170 0.000 0.000 0.288 33 I C -0.067 175.898 176.117 -0.252 0.000 1.036 33 I CA -0.499 60.591 61.300 -0.349 0.000 1.221 33 I CB 1.146 38.730 38.000 -0.694 0.000 1.385 33 I HN 0.329 nan 8.210 nan 0.000 0.472 34 D N 4.956 125.257 120.400 -0.165 0.000 2.411 34 D HA 0.033 4.674 4.640 0.000 0.000 0.225 34 D C 1.363 177.654 176.300 -0.015 0.000 1.156 34 D CA -0.029 53.933 54.000 -0.064 0.000 0.874 34 D CB 1.148 41.933 40.800 -0.025 0.000 1.034 34 D HN 0.674 nan 8.370 nan 0.000 0.502 35 T N 1.119 115.694 114.554 0.035 0.000 2.996 35 T HA -0.243 4.107 4.350 0.000 0.000 0.271 35 T C 1.588 176.379 174.700 0.152 0.000 1.126 35 T CA 1.265 63.451 62.100 0.143 0.000 1.103 35 T CB -0.290 68.713 68.868 0.225 0.000 0.870 35 T HN 0.526 nan 8.240 nan 0.000 0.528 36 H N 0.866 119.959 119.070 0.038 0.000 2.415 36 H HA 0.142 4.698 4.556 0.000 0.000 0.297 36 H C 2.107 177.450 175.328 0.024 0.000 1.048 36 H CA 1.704 57.771 56.048 0.032 0.000 1.365 36 H CB -0.106 29.665 29.762 0.016 0.000 1.421 36 H HN 0.327 nan 8.280 nan 0.000 0.533 37 T N 0.026 114.620 114.554 0.067 0.000 3.014 37 T HA 0.236 4.586 4.350 0.000 0.000 0.263 37 T C 0.836 175.529 174.700 -0.012 0.000 1.078 37 T CA 0.572 62.676 62.100 0.007 0.000 1.135 37 T CB -0.211 68.679 68.868 0.037 0.000 0.895 37 T HN 0.449 nan 8.240 nan 0.000 0.480 38 A N 3.285 126.111 122.820 0.010 0.000 2.437 38 A HA 0.415 4.735 4.320 0.000 0.000 0.303 38 A C 0.404 178.018 177.584 0.051 0.000 1.324 38 A CA -0.630 51.433 52.037 0.043 0.000 0.983 38 A CB -0.357 18.684 19.000 0.070 0.000 1.142 38 A HN 0.569 nan 8.150 nan 0.000 0.541 39 K N 2.253 122.662 120.400 0.014 0.000 2.098 39 K HA 0.458 4.778 4.320 0.000 0.000 0.261 39 K C -0.381 176.216 176.600 -0.005 0.000 0.987 39 K CA -0.712 55.575 56.287 -0.001 0.000 0.916 39 K CB 0.834 33.323 32.500 -0.019 0.000 1.039 39 K HN 0.433 nan 8.250 nan 0.000 0.455 40 Y N 1.545 121.756 120.300 -0.147 0.000 2.597 40 Y HA 0.050 4.601 4.550 0.000 0.000 0.336 40 Y C -0.742 175.086 175.900 -0.119 0.000 1.216 40 Y CA 0.235 58.223 58.100 -0.187 0.000 1.463 40 Y CB 0.739 39.098 38.460 -0.168 0.000 1.303 40 Y HN 0.824 nan 8.280 nan 0.000 0.576 41 D N 7.470 127.414 120.400 -0.760 0.000 2.421 41 D HA 0.332 4.972 4.640 0.000 0.000 0.254 41 D C -2.320 173.480 176.300 -0.833 0.000 1.238 41 D CA -2.376 51.237 54.000 -0.645 0.000 0.919 41 D CB 1.777 42.407 40.800 -0.283 0.000 1.152 41 D HN 0.286 nan 8.370 nan 0.000 0.552 42 P HA -0.124 nan 4.420 nan 0.000 0.221 42 P C 1.112 178.284 177.300 -0.214 0.000 1.145 42 P CA 0.953 63.764 63.100 -0.483 0.000 0.795 42 P CB 0.252 31.799 31.700 -0.255 0.000 0.775 43 S N -1.930 113.656 115.700 -0.190 0.000 2.527 43 S HA 0.029 4.499 4.470 0.000 0.000 0.222 43 S C 0.773 175.338 174.600 -0.059 0.000 0.985 43 S CA 0.012 58.155 58.200 -0.094 0.000 0.921 43 S CB -1.051 62.104 63.200 -0.075 0.000 0.772 43 S HN 0.034 nan 8.310 nan 0.000 0.529 44 L N 2.398 123.575 121.223 -0.078 0.000 2.453 44 L HA 0.270 4.611 4.340 0.000 0.000 0.272 44 L C 0.442 177.336 176.870 0.040 0.000 1.182 44 L CA -0.193 54.648 54.840 0.002 0.000 0.858 44 L CB 0.434 42.485 42.059 -0.013 0.000 1.120 44 L HN 0.112 nan 8.230 nan 0.000 0.474 45 K N 3.107 123.558 120.400 0.084 0.000 2.106 45 K HA 0.494 4.815 4.320 0.000 0.000 0.246 45 K C -2.309 174.371 176.600 0.133 0.000 0.987 45 K CA -2.068 54.264 56.287 0.076 0.000 0.904 45 K CB 0.605 33.130 32.500 0.041 0.000 1.071 45 K HN 0.194 nan 8.250 nan 0.000 0.453 46 P HA 0.050 nan 4.420 nan 0.000 0.269 46 P C -0.189 177.155 177.300 0.073 0.000 1.209 46 P CA -0.246 62.919 63.100 0.108 0.000 0.776 46 P CB 0.491 32.221 31.700 0.050 0.000 0.876 47 L N 2.067 123.334 121.223 0.074 0.000 2.371 47 L HA 0.281 4.621 4.340 0.000 0.000 0.272 47 L C 0.247 177.060 176.870 -0.096 0.000 1.124 47 L CA 0.272 55.063 54.840 -0.081 0.000 0.816 47 L CB 0.988 42.959 42.059 -0.147 0.000 1.129 47 L HN 0.352 nan 8.230 nan 0.000 0.448 48 S N 3.826 119.440 115.700 -0.144 0.000 2.640 48 S HA 0.525 4.995 4.470 0.000 0.000 0.320 48 S C -0.930 173.541 174.600 -0.214 0.000 1.097 48 S CA -0.559 57.554 58.200 -0.144 0.000 1.092 48 S CB 0.911 64.046 63.200 -0.110 0.000 0.988 48 S HN 0.344 nan 8.310 nan 0.000 0.470 49 V N 4.920 124.681 119.914 -0.255 0.000 2.378 49 V HA 0.503 4.624 4.120 0.000 0.000 0.288 49 V C -0.282 175.571 176.094 -0.402 0.000 1.016 49 V CA -0.631 61.414 62.300 -0.424 0.000 0.840 49 V CB 1.609 33.120 31.823 -0.521 0.000 0.994 49 V HN 0.863 nan 8.190 nan 0.000 0.431 50 S N 4.896 120.383 115.700 -0.354 0.000 2.577 50 S HA 0.502 4.972 4.470 0.000 0.000 0.294 50 S C -0.416 174.179 174.600 -0.008 0.000 1.161 50 S CA -0.367 57.735 58.200 -0.164 0.000 1.143 50 S CB 0.327 63.484 63.200 -0.072 0.000 0.991 50 S HN 0.661 nan 8.310 nan 0.000 0.475 51 Y N 1.297 121.589 120.300 -0.013 0.000 2.557 51 Y HA 0.135 4.685 4.550 0.000 0.000 0.247 51 Y C 1.785 177.693 175.900 0.013 0.000 1.164 51 Y CA -1.369 56.730 58.100 -0.003 0.000 1.218 51 Y CB -0.136 38.322 38.460 -0.003 0.000 1.210 51 Y HN 0.610 nan 8.280 nan 0.000 0.529 52 D N -0.272 120.215 120.400 0.144 0.000 2.378 52 D HA -0.160 4.480 4.640 0.000 0.000 0.222 52 D C 0.415 176.765 176.300 0.082 0.000 0.980 52 D CA 0.919 54.973 54.000 0.090 0.000 0.907 52 D CB 0.106 40.935 40.800 0.049 0.000 0.899 52 D HN 0.405 nan 8.370 nan 0.000 0.527 53 Q N 0.126 119.985 119.800 0.098 0.000 2.135 53 Q HA 0.388 4.729 4.340 0.000 0.000 0.231 53 Q C -0.074 175.994 176.000 0.113 0.000 0.817 53 Q CA -0.411 55.444 55.803 0.086 0.000 1.073 53 Q CB 1.540 30.318 28.738 0.065 0.000 1.176 53 Q HN 0.215 nan 8.270 nan 0.000 0.478 54 A N 1.091 123.997 122.820 0.143 0.000 2.440 54 A HA 0.361 4.681 4.320 0.000 0.000 0.251 54 A C 0.097 177.850 177.584 0.282 0.000 1.089 54 A CA 0.345 52.496 52.037 0.189 0.000 0.779 54 A CB 0.403 19.471 19.000 0.113 0.000 1.022 54 A HN 0.076 nan 8.150 nan 0.000 0.492 55 T N 2.642 117.407 114.554 0.351 0.000 2.893 55 T HA 0.425 4.775 4.350 0.000 0.000 0.324 55 T C 0.367 175.195 174.700 0.214 0.000 1.082 55 T CA -0.126 62.124 62.100 0.250 0.000 0.983 55 T CB 0.346 69.306 68.868 0.153 0.000 1.005 55 T HN 0.905 nan 8.240 nan 0.000 0.475 56 S N 3.258 118.955 115.700 -0.005 0.000 2.592 56 S HA 0.525 4.995 4.470 0.000 0.000 0.271 56 S C 0.753 175.238 174.600 -0.192 0.000 1.326 56 S CA -0.743 57.184 58.200 -0.455 0.000 1.024 56 S CB 0.829 63.794 63.200 -0.391 0.000 0.921 56 S HN 0.601 nan 8.310 nan 0.000 0.527 57 L N 0.236 121.337 121.223 -0.203 0.000 2.713 57 L HA 0.494 4.834 4.340 0.000 0.000 0.223 57 L C 1.057 177.904 176.870 -0.038 0.000 1.040 57 L CA -0.100 54.693 54.840 -0.078 0.000 0.894 57 L CB 0.259 42.288 42.059 -0.049 0.000 1.361 57 L HN 0.681 nan 8.230 nan 0.000 0.490 58 R N 0.102 120.559 120.500 -0.072 0.000 2.710 58 R HA 0.583 4.923 4.340 0.000 0.000 0.270 58 R C -2.026 174.193 176.300 -0.135 0.000 1.021 58 R CA -0.579 55.492 56.100 -0.048 0.000 0.889 58 R CB 2.994 33.260 30.300 -0.056 0.000 1.243 58 R HN -0.018 nan 8.270 nan 0.000 0.464 59 I N 3.866 124.337 120.570 -0.165 0.000 2.465 59 I HA 0.479 4.649 4.170 0.000 0.000 0.291 59 I C -1.732 174.279 176.117 -0.176 0.000 1.014 59 I CA -0.986 60.140 61.300 -0.290 0.000 1.093 59 I CB 1.680 39.323 38.000 -0.596 0.000 1.267 59 I HN 0.596 nan 8.210 nan 0.000 0.431 60 L N 7.787 128.937 121.223 -0.123 0.000 2.393 60 L HA 0.576 4.916 4.340 0.000 0.000 0.260 60 L C -1.512 175.342 176.870 -0.027 0.000 1.002 60 L CA -0.369 54.424 54.840 -0.079 0.000 0.818 60 L CB 1.987 44.001 42.059 -0.076 0.000 1.369 60 L HN 0.595 nan 8.230 nan 0.000 0.412 61 N N 2.075 120.755 118.700 -0.032 0.000 2.485 61 N HA 0.215 4.956 4.740 0.000 0.000 0.243 61 N C -0.514 174.963 175.510 -0.056 0.000 0.987 61 N CA -0.320 52.727 53.050 -0.004 0.000 0.940 61 N CB 0.746 39.231 38.487 -0.003 0.000 1.122 61 N HN 0.801 nan 8.380 nan 0.000 0.509 62 N N 2.845 121.468 118.700 -0.128 0.000 2.268 62 N HA 0.177 4.918 4.740 0.000 0.000 0.204 62 N C 1.018 176.386 175.510 -0.236 0.000 1.124 62 N CA 0.267 53.192 53.050 -0.208 0.000 0.838 62 N CB 0.211 38.513 38.487 -0.308 0.000 0.994 62 N HN 0.640 nan 8.380 nan 0.000 0.489 63 G N 0.306 109.043 108.800 -0.105 0.000 2.195 63 G HA2 -0.322 3.638 3.960 0.000 0.000 0.246 63 G HA3 -0.322 3.638 3.960 0.000 0.000 0.246 63 G C 0.441 175.469 174.900 0.214 0.000 0.984 63 G CA 0.553 45.671 45.100 0.031 0.000 0.633 63 G HN 0.791 nan 8.290 nan 0.000 0.525 64 H N -1.884 117.310 119.070 0.207 0.000 3.650 64 H HA 0.772 5.328 4.556 0.000 0.000 0.260 64 H C 0.511 175.973 175.328 0.222 0.000 1.194 64 H CA 0.769 57.028 56.048 0.352 0.000 1.135 64 H CB -0.121 29.812 29.762 0.284 0.000 1.612 64 H HN 1.520 nan 8.280 nan 0.000 0.703 65 A N 0.464 123.313 122.820 0.049 0.000 2.343 65 A HA 0.476 4.796 4.320 0.000 0.000 0.296 65 A C -1.987 175.654 177.584 0.095 0.000 1.020 65 A CA -0.601 51.467 52.037 0.053 0.000 0.579 65 A CB 0.097 19.077 19.000 -0.033 0.000 1.441 65 A HN 0.500 nan 8.150 nan 0.000 0.552 66 F N 0.138 120.129 119.950 0.068 0.000 2.540 66 F HA 0.791 5.318 4.527 0.000 0.000 0.317 66 F C -0.600 175.175 175.800 -0.041 0.000 1.104 66 F CA -0.856 57.121 58.000 -0.039 0.000 0.913 66 F CB 1.376 40.326 39.000 -0.084 0.000 1.170 66 F HN 0.522 nan 8.300 nan 0.000 0.450 67 N N 2.006 120.720 118.700 0.023 0.000 2.362 67 N HA 0.587 5.327 4.740 0.000 0.000 0.298 67 N C -1.648 173.734 175.510 -0.214 0.000 1.048 67 N CA -1.051 51.938 53.050 -0.101 0.000 0.858 67 N CB 2.651 41.081 38.487 -0.094 0.000 1.218 67 N HN 0.451 nan 8.380 nan 0.000 0.488 68 V N 2.443 122.073 119.914 -0.473 0.000 2.333 68 V HA 0.161 4.281 4.120 0.000 0.000 0.274 68 V C -0.151 175.679 176.094 -0.440 0.000 1.028 68 V CA -0.504 61.402 62.300 -0.656 0.000 0.851 68 V CB 0.615 31.667 31.823 -1.285 0.000 1.000 68 V HN 0.659 nan 8.190 nan 0.000 0.456 69 E N 4.509 124.519 120.200 -0.316 0.000 2.266 69 E HA 0.611 4.961 4.350 0.000 0.000 0.277 69 E C -1.252 175.207 176.600 -0.236 0.000 1.018 69 E CA -0.357 55.960 56.400 -0.138 0.000 0.840 69 E CB 1.511 31.153 29.700 -0.096 0.000 1.082 69 E HN 0.470 nan 8.360 nan 0.000 0.395 70 F N 0.351 120.285 119.950 -0.025 0.000 2.598 70 F HA 0.183 4.710 4.527 0.000 0.000 0.327 70 F C 0.407 176.229 175.800 0.037 0.000 1.057 70 F CA -1.086 56.926 58.000 0.020 0.000 0.957 70 F CB 1.108 40.123 39.000 0.026 0.000 1.278 70 F HN 0.308 nan 8.300 nan 0.000 0.484 71 D N 1.750 122.297 120.400 0.246 0.000 2.336 71 D HA 0.044 4.684 4.640 0.000 0.000 0.249 71 D C -0.503 175.907 176.300 0.183 0.000 1.213 71 D CA -0.010 54.091 54.000 0.167 0.000 0.870 71 D CB 0.572 41.447 40.800 0.125 0.000 1.076 71 D HN 0.600 nan 8.370 nan 0.000 0.483 72 D N 1.762 122.277 120.400 0.192 0.000 2.895 72 D HA -0.026 4.615 4.640 0.000 0.000 0.258 72 D C 0.839 177.271 176.300 0.220 0.000 1.311 72 D CA -0.370 53.758 54.000 0.213 0.000 0.843 72 D CB 0.093 41.102 40.800 0.348 0.000 1.055 72 D HN 0.207 nan 8.370 nan 0.000 0.486 73 S N -0.589 115.203 115.700 0.152 0.000 2.441 73 S HA 0.022 4.492 4.470 0.000 0.000 0.224 73 S C 0.810 175.465 174.600 0.092 0.000 1.043 73 S CA 0.096 58.377 58.200 0.135 0.000 0.948 73 S CB 0.075 63.336 63.200 0.103 0.000 0.810 73 S HN 0.153 nan 8.310 nan 0.000 0.504 74 Q N 1.007 120.847 119.800 0.067 0.000 2.169 74 Q HA 0.566 4.906 4.340 0.000 0.000 0.234 74 Q C -1.107 174.894 176.000 0.002 0.000 0.980 74 Q CA -0.359 55.465 55.803 0.035 0.000 0.941 74 Q CB 0.573 29.333 28.738 0.038 0.000 1.199 74 Q HN 0.118 nan 8.270 nan 0.000 0.496 75 D N -0.647 119.744 120.400 -0.015 0.000 3.058 75 D HA 0.184 4.824 4.640 0.000 0.000 0.272 75 D C -0.146 176.142 176.300 -0.019 0.000 1.350 75 D CA 0.094 54.066 54.000 -0.047 0.000 0.863 75 D CB 0.249 41.012 40.800 -0.063 0.000 1.064 75 D HN 0.377 nan 8.370 nan 0.000 0.488 76 K N -0.089 120.315 120.400 0.008 0.000 2.020 76 K HA 0.240 4.560 4.320 0.000 0.000 0.206 76 K C 0.891 177.520 176.600 0.048 0.000 1.038 76 K CA 0.388 56.692 56.287 0.029 0.000 0.947 76 K CB 0.262 32.791 32.500 0.049 0.000 0.744 76 K HN 0.052 nan 8.250 nan 0.000 0.442 77 A N 2.468 125.330 122.820 0.070 0.000 2.415 77 A HA 0.382 4.702 4.320 0.000 0.000 0.309 77 A C -0.197 177.470 177.584 0.138 0.000 1.356 77 A CA -0.487 51.636 52.037 0.143 0.000 0.998 77 A CB -0.463 18.596 19.000 0.097 0.000 1.145 77 A HN 0.142 nan 8.150 nan 0.000 0.545 78 V N 1.072 121.046 119.914 0.100 0.000 3.001 78 V HA 0.868 4.988 4.120 0.000 0.000 0.314 78 V C -0.890 175.170 176.094 -0.057 0.000 1.099 78 V CA -1.136 61.187 62.300 0.038 0.000 0.989 78 V CB 1.739 33.546 31.823 -0.027 0.000 1.040 78 V HN 0.759 nan 8.190 nan 0.000 0.434 79 L N 3.583 124.728 121.223 -0.130 0.000 2.341 79 L HA 0.906 5.246 4.340 0.000 0.000 0.278 79 L C -0.306 176.452 176.870 -0.186 0.000 1.005 79 L CA 0.057 54.718 54.840 -0.300 0.000 0.818 79 L CB 1.270 42.920 42.059 -0.680 0.000 1.259 79 L HN 1.124 nan 8.230 nan 0.000 0.418 80 K N 2.994 123.282 120.400 -0.186 0.000 2.556 80 K HA 0.896 5.217 4.320 0.000 0.000 0.289 80 K C -0.148 176.371 176.600 -0.135 0.000 1.040 80 K CA -0.574 55.645 56.287 -0.114 0.000 0.894 80 K CB 0.719 33.184 32.500 -0.059 0.000 1.547 80 K HN 1.034 nan 8.250 nan 0.000 0.417 81 G N -0.413 108.334 108.800 -0.089 0.000 2.542 81 G HA2 0.155 4.116 3.960 0.000 0.000 0.235 81 G HA3 0.155 4.116 3.960 0.000 0.000 0.235 81 G C 0.651 175.493 174.900 -0.098 0.000 1.286 81 G CA 0.642 45.697 45.100 -0.075 0.000 0.904 81 G HN 1.877 nan 8.290 nan 0.000 0.577 82 G N -0.452 108.312 108.800 -0.060 0.000 2.629 82 G HA2 -0.104 3.856 3.960 0.000 0.000 0.313 82 G HA3 -0.104 3.856 3.960 0.000 0.000 0.313 82 G C -0.283 174.620 174.900 0.004 0.000 1.217 82 G CA 1.985 47.063 45.100 -0.037 0.000 0.994 82 G HN 1.645 nan 8.290 nan 0.000 0.549 83 P HA 0.339 nan 4.420 nan 0.000 0.268 83 P C 0.576 177.854 177.300 -0.037 0.000 1.329 83 P CA 0.054 63.155 63.100 0.000 0.000 0.899 83 P CB 0.110 31.833 31.700 0.039 0.000 1.378 84 L N 0.122 121.297 121.223 -0.081 0.000 2.399 84 L HA 0.444 4.784 4.340 0.000 0.000 0.265 84 L C 0.327 177.214 176.870 0.028 0.000 1.089 84 L CA -0.516 54.296 54.840 -0.048 0.000 0.802 84 L CB 0.527 42.494 42.059 -0.153 0.000 1.180 84 L HN -0.235 nan 8.230 nan 0.000 0.454 85 D N 0.811 121.270 120.400 0.098 0.000 2.375 85 D HA 0.550 5.190 4.640 0.000 0.000 0.247 85 D C 0.346 176.698 176.300 0.086 0.000 1.061 85 D CA 0.451 54.490 54.000 0.066 0.000 0.834 85 D CB 2.036 42.862 40.800 0.044 0.000 1.247 85 D HN 0.758 nan 8.370 nan 0.000 0.489 86 G N 1.920 110.734 108.800 0.022 0.000 2.642 86 G HA2 -0.169 3.791 3.960 0.000 0.000 0.231 86 G HA3 -0.169 3.791 3.960 0.000 0.000 0.231 86 G C -0.540 174.361 174.900 0.003 0.000 1.338 86 G CA -0.466 44.615 45.100 -0.031 0.000 0.883 86 G HN 0.539 nan 8.290 nan 0.000 0.570 87 T N 0.315 114.808 114.554 -0.100 0.000 2.863 87 T HA 0.648 4.998 4.350 0.000 0.000 0.285 87 T C -1.307 173.268 174.700 -0.210 0.000 1.009 87 T CA -0.185 61.876 62.100 -0.066 0.000 0.989 87 T CB 1.623 70.427 68.868 -0.106 0.000 1.004 87 T HN 0.556 nan 8.240 nan 0.000 0.455 88 Y N 1.176 121.376 120.300 -0.166 0.000 2.376 88 Y HA 0.572 5.122 4.550 0.000 0.000 0.340 88 Y C 0.445 176.232 175.900 -0.188 0.000 0.965 88 Y CA -1.164 56.835 58.100 -0.168 0.000 1.078 88 Y CB 1.517 39.903 38.460 -0.123 0.000 1.193 88 Y HN 0.408 nan 8.280 nan 0.000 0.452 89 R N 3.104 123.453 120.500 -0.252 0.000 2.346 89 R HA 0.503 4.844 4.340 0.000 0.000 0.311 89 R C -1.124 175.111 176.300 -0.108 0.000 0.983 89 R CA -1.030 54.893 56.100 -0.296 0.000 0.880 89 R CB 0.849 30.722 30.300 -0.711 0.000 1.100 89 R HN 0.740 nan 8.270 nan 0.000 0.453 90 L N 5.182 126.416 121.223 0.019 0.000 2.455 90 L HA 0.108 4.448 4.340 0.000 0.000 0.272 90 L C 0.245 177.068 176.870 -0.079 0.000 1.174 90 L CA 0.666 55.425 54.840 -0.135 0.000 0.869 90 L CB 0.917 42.804 42.059 -0.286 0.000 1.130 90 L HN 0.883 nan 8.230 nan 0.000 0.474 91 I N 2.266 122.817 120.570 -0.031 0.000 4.124 91 I HA 0.294 4.464 4.170 0.000 0.000 0.311 91 I C -0.330 175.862 176.117 0.125 0.000 1.259 91 I CA 0.619 61.987 61.300 0.114 0.000 1.315 91 I CB 0.180 38.288 38.000 0.180 0.000 1.223 91 I HN 0.917 nan 8.210 nan 0.000 0.441 92 Q N -0.041 119.800 119.800 0.068 0.000 2.900 92 Q HA 0.422 4.762 4.340 0.000 0.000 0.297 92 Q C -1.333 174.757 176.000 0.148 0.000 0.889 92 Q CA -0.802 55.093 55.803 0.155 0.000 0.777 92 Q CB 0.966 29.733 28.738 0.049 0.000 1.518 92 Q HN 0.111 nan 8.270 nan 0.000 0.430 93 F N -1.134 118.876 119.950 0.101 0.000 2.613 93 F HA 0.944 5.471 4.527 0.000 0.000 0.310 93 F C -1.035 174.704 175.800 -0.101 0.000 1.085 93 F CA -0.555 57.402 58.000 -0.072 0.000 0.945 93 F CB 1.941 40.860 39.000 -0.135 0.000 1.298 93 F HN 0.907 nan 8.300 nan 0.000 0.455 94 H N -0.499 118.610 119.070 0.064 0.000 2.960 94 H HA 0.644 5.201 4.556 0.000 0.000 0.323 94 H C -2.244 172.845 175.328 -0.398 0.000 1.326 94 H CA -1.057 54.872 56.048 -0.197 0.000 1.124 94 H CB 1.765 31.421 29.762 -0.177 0.000 1.853 94 H HN 0.647 nan 8.280 nan 0.000 0.536 95 F N -0.335 119.449 119.950 -0.276 0.000 2.654 95 F HA 0.523 5.051 4.527 0.000 0.000 0.334 95 F C 0.129 175.818 175.800 -0.185 0.000 1.078 95 F CA -0.661 57.242 58.000 -0.163 0.000 0.986 95 F CB 1.649 40.604 39.000 -0.075 0.000 1.362 95 F HN 0.429 nan 8.300 nan 0.000 0.498 96 H N -0.244 119.095 119.070 0.447 0.000 2.759 96 H HA 0.340 4.896 4.556 0.000 0.000 0.354 96 H C -1.586 174.013 175.328 0.450 0.000 1.074 96 H CA -0.954 55.240 56.048 0.243 0.000 1.226 96 H CB 2.019 31.895 29.762 0.191 0.000 1.648 96 H HN 0.793 nan 8.280 nan 0.000 0.529 97 W N 1.664 123.167 121.300 0.338 0.000 3.042 97 W HA 0.706 5.366 4.660 0.000 0.000 0.342 97 W C -0.685 176.009 176.519 0.291 0.000 1.240 97 W CA -1.321 56.192 57.345 0.280 0.000 1.166 97 W CB 0.495 30.147 29.460 0.321 0.000 1.469 97 W HN 0.690 nan 8.180 nan 0.000 0.579 98 G N -0.231 108.828 108.800 0.432 0.000 2.705 98 G HA2 0.420 4.380 3.960 0.000 0.000 0.299 98 G HA3 0.420 4.380 3.960 0.000 0.000 0.299 98 G C 0.253 175.379 174.900 0.377 0.000 1.315 98 G CA -0.402 44.915 45.100 0.363 0.000 1.045 98 G HN 0.949 nan 8.290 nan 0.000 0.517 99 S N -1.557 114.321 115.700 0.297 0.000 2.528 99 S HA 0.315 4.785 4.470 0.000 0.000 0.219 99 S C 0.678 175.382 174.600 0.173 0.000 0.985 99 S CA 0.039 58.379 58.200 0.233 0.000 0.914 99 S CB -0.257 63.061 63.200 0.197 0.000 0.776 99 S HN 0.305 nan 8.310 nan 0.000 0.526 100 L N 0.303 121.619 121.223 0.156 0.000 2.409 100 L HA 0.454 4.794 4.340 0.000 0.000 0.255 100 L C -0.047 176.876 176.870 0.088 0.000 1.027 100 L CA -0.888 54.014 54.840 0.103 0.000 0.834 100 L CB 1.586 43.694 42.059 0.081 0.000 1.426 100 L HN -0.156 nan 8.230 nan 0.000 0.411 101 D N 1.017 121.451 120.400 0.057 0.000 2.218 101 D HA -0.097 4.543 4.640 0.000 0.000 0.204 101 D C 1.753 178.065 176.300 0.020 0.000 0.976 101 D CA 1.430 55.456 54.000 0.043 0.000 0.853 101 D CB 0.110 40.925 40.800 0.025 0.000 0.939 101 D HN 0.822 nan 8.370 nan 0.000 0.481 102 G N 0.045 108.850 108.800 0.007 0.000 2.559 102 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 102 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 102 G C 0.653 175.511 174.900 -0.070 0.000 1.126 102 G CA 0.431 45.514 45.100 -0.029 0.000 0.778 102 G HN 0.402 nan 8.290 nan 0.000 0.543 103 Q N -3.524 116.234 119.800 -0.070 0.000 2.553 103 Q HA 0.632 4.972 4.340 0.000 0.000 0.293 103 Q C 0.135 175.966 176.000 -0.282 0.000 1.038 103 Q CA -0.557 55.107 55.803 -0.231 0.000 0.777 103 Q CB 1.749 30.366 28.738 -0.200 0.000 1.487 103 Q HN 0.308 nan 8.270 nan 0.000 0.426 104 G N 0.362 108.736 108.800 -0.711 0.000 3.302 104 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 104 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 104 G C 0.043 174.727 174.900 -0.359 0.000 1.008 104 G CA 0.108 44.891 45.100 -0.528 0.000 0.852 104 G HN 1.032 nan 8.290 nan 0.000 0.485 105 S N 0.389 115.966 115.700 -0.206 0.000 2.617 105 S HA 0.640 5.110 4.470 0.000 0.000 0.269 105 S C 0.804 175.420 174.600 0.027 0.000 1.292 105 S CA 0.480 58.739 58.200 0.098 0.000 1.010 105 S CB 2.194 65.613 63.200 0.364 0.000 0.944 105 S HN 0.345 nan 8.310 nan 0.000 0.536 106 E N 0.704 121.006 120.200 0.170 0.000 2.065 106 E HA 0.043 4.393 4.350 0.000 0.000 0.191 106 E C -0.089 176.535 176.600 0.040 0.000 0.960 106 E CA 0.452 56.910 56.400 0.097 0.000 0.824 106 E CB -0.221 29.472 29.700 -0.013 0.000 0.793 106 E HN 0.773 nan 8.360 nan 0.000 0.459 107 H N 0.623 119.813 119.070 0.200 0.000 2.690 107 H HA 0.147 4.704 4.556 0.000 0.000 0.365 107 H C 0.078 175.565 175.328 0.265 0.000 1.142 107 H CA 0.543 56.704 56.048 0.187 0.000 1.417 107 H CB 0.936 30.830 29.762 0.220 0.000 1.446 107 H HN 0.052 nan 8.280 nan 0.000 0.599 108 T N -1.293 113.397 114.554 0.227 0.000 2.896 108 T HA 0.589 4.939 4.350 0.000 0.000 0.297 108 T C -1.053 173.633 174.700 -0.024 0.000 1.108 108 T CA -1.030 61.103 62.100 0.056 0.000 1.004 108 T CB 1.160 70.014 68.868 -0.024 0.000 1.159 108 T HN 0.279 nan 8.240 nan 0.000 0.499 109 V N 2.282 122.135 119.914 -0.102 0.000 2.376 109 V HA 0.397 4.518 4.120 0.000 0.000 0.287 109 V C -0.379 175.657 176.094 -0.097 0.000 1.015 109 V CA -0.580 61.645 62.300 -0.124 0.000 0.834 109 V CB 0.673 32.463 31.823 -0.055 0.000 1.001 109 V HN 1.133 nan 8.190 nan 0.000 0.428 110 D N 4.714 125.060 120.400 -0.090 0.000 2.723 110 D HA -0.163 4.478 4.640 0.000 0.000 0.236 110 D C 0.993 177.250 176.300 -0.072 0.000 1.138 110 D CA 0.897 54.859 54.000 -0.062 0.000 0.676 110 D CB -0.367 40.414 40.800 -0.031 0.000 1.069 110 D HN 0.847 nan 8.370 nan 0.000 0.430 111 K N -2.991 117.362 120.400 -0.079 0.000 3.547 111 K HA -0.230 4.090 4.320 0.000 0.000 0.309 111 K C 0.464 177.002 176.600 -0.104 0.000 1.324 111 K CA 0.977 57.218 56.287 -0.076 0.000 0.988 111 K CB -1.080 31.384 32.500 -0.060 0.000 1.261 111 K HN 0.367 nan 8.250 nan 0.000 0.444 112 K N 2.577 122.891 120.400 -0.143 0.000 2.276 112 K HA 0.218 4.538 4.320 0.000 0.000 0.283 112 K C -0.150 176.276 176.600 -0.289 0.000 1.044 112 K CA 0.116 56.268 56.287 -0.224 0.000 0.944 112 K CB 0.619 32.955 32.500 -0.274 0.000 1.012 112 K HN 0.074 nan 8.250 nan 0.000 0.472 113 K N 3.099 123.318 120.400 -0.301 0.000 2.138 113 K HA 0.265 4.585 4.320 0.000 0.000 0.263 113 K C -0.665 175.713 176.600 -0.371 0.000 0.965 113 K CA -0.635 55.486 56.287 -0.277 0.000 0.868 113 K CB 1.027 33.381 32.500 -0.243 0.000 1.083 113 K HN 0.351 nan 8.250 nan 0.000 0.443 114 Y N -0.194 120.010 120.300 -0.159 0.000 2.519 114 Y HA 0.244 4.794 4.550 0.000 0.000 0.324 114 Y C 1.297 177.183 175.900 -0.023 0.000 1.214 114 Y CA -0.256 57.799 58.100 -0.075 0.000 1.260 114 Y CB 1.345 39.800 38.460 -0.007 0.000 1.311 114 Y HN 0.750 nan 8.280 nan 0.000 0.505 115 A N 0.952 123.903 122.820 0.219 0.000 1.969 115 A HA 0.351 4.671 4.320 0.000 0.000 0.218 115 A C 0.768 178.492 177.584 0.232 0.000 1.169 115 A CA 1.686 53.820 52.037 0.161 0.000 0.635 115 A CB -0.517 18.570 19.000 0.145 0.000 0.810 115 A HN 0.762 nan 8.150 nan 0.000 0.445 116 A N -1.847 121.164 122.820 0.319 0.000 2.564 116 A HA 0.668 4.988 4.320 0.000 0.000 0.291 116 A C -1.048 176.788 177.584 0.419 0.000 1.102 116 A CA -0.239 52.041 52.037 0.405 0.000 0.660 116 A CB 0.719 20.020 19.000 0.502 0.000 1.283 116 A HN 0.214 nan 8.150 nan 0.000 0.430 117 E N -0.177 120.276 120.200 0.422 0.000 2.290 117 E HA 0.520 4.870 4.350 0.000 0.000 0.274 117 E C -2.063 174.607 176.600 0.116 0.000 0.889 117 E CA -0.621 55.945 56.400 0.277 0.000 0.760 117 E CB 1.874 31.726 29.700 0.253 0.000 1.206 117 E HN 0.762 nan 8.360 nan 0.000 0.419 118 L N 4.375 125.591 121.223 -0.012 0.000 2.309 118 L HA 0.456 4.796 4.340 0.000 0.000 0.282 118 L C -1.491 175.289 176.870 -0.150 0.000 1.036 118 L CA -0.107 54.536 54.840 -0.329 0.000 0.806 118 L CB 1.093 42.939 42.059 -0.355 0.000 1.220 118 L HN 0.627 nan 8.230 nan 0.000 0.429 119 H N 5.613 124.471 119.070 -0.354 0.000 2.646 119 H HA 0.458 5.015 4.556 0.000 0.000 0.328 119 H C -1.105 174.066 175.328 -0.261 0.000 0.998 119 H CA -0.856 55.050 56.048 -0.236 0.000 1.225 119 H CB 1.427 31.037 29.762 -0.253 0.000 1.457 119 H HN 0.490 nan 8.280 nan 0.000 0.505 120 L N 4.560 125.782 121.223 -0.003 0.000 2.262 120 L HA 0.298 4.639 4.340 0.000 0.000 0.288 120 L C -0.401 176.384 176.870 -0.141 0.000 1.035 120 L CA -0.811 53.996 54.840 -0.056 0.000 0.820 120 L CB 1.188 43.264 42.059 0.027 0.000 1.204 120 L HN 0.343 nan 8.230 nan 0.000 0.424 121 V N 2.819 122.617 119.914 -0.193 0.000 2.407 121 V HA 0.367 4.487 4.120 0.000 0.000 0.278 121 V C -0.472 175.481 176.094 -0.235 0.000 1.037 121 V CA -0.617 61.623 62.300 -0.100 0.000 0.900 121 V CB 0.831 32.714 31.823 0.099 0.000 0.983 121 V HN 0.645 nan 8.190 nan 0.000 0.459 122 H N 3.240 122.402 119.070 0.153 0.000 2.747 122 H HA 0.662 5.218 4.556 0.000 0.000 0.371 122 H C -0.782 174.782 175.328 0.395 0.000 1.161 122 H CA -0.808 55.360 56.048 0.199 0.000 1.167 122 H CB 1.536 31.367 29.762 0.116 0.000 1.732 122 H HN 0.781 nan 8.280 nan 0.000 0.544 123 W N 0.908 122.443 121.300 0.392 0.000 2.761 123 W HA 0.439 5.099 4.660 0.000 0.000 0.340 123 W C -0.671 175.895 176.519 0.078 0.000 1.072 123 W CA -0.906 56.619 57.345 0.299 0.000 1.215 123 W CB 0.984 30.627 29.460 0.304 0.000 1.420 123 W HN 0.457 nan 8.180 nan 0.000 0.519 124 N N 3.183 121.921 118.700 0.064 0.000 2.434 124 N HA -0.029 4.711 4.740 0.000 0.000 0.268 124 N C 0.662 176.098 175.510 -0.123 0.000 1.256 124 N CA 0.677 53.416 53.050 -0.518 0.000 0.914 124 N CB 0.894 39.129 38.487 -0.421 0.000 1.088 124 N HN 0.540 nan 8.380 nan 0.000 0.478 128 Y N 1.491 121.853 120.300 0.104 0.000 2.607 128 Y HA 0.411 4.962 4.550 0.000 0.000 0.266 128 Y C 1.701 177.651 175.900 0.082 0.000 1.178 128 Y CA 0.120 58.265 58.100 0.075 0.000 1.226 128 Y CB 1.140 39.620 38.460 0.033 0.000 1.144 128 Y HN 0.407 nan 8.280 nan 0.000 0.528 129 G N 0.932 109.901 108.800 0.282 0.000 2.779 129 G HA2 -0.371 3.589 3.960 0.000 0.000 0.230 129 G HA3 -0.371 3.589 3.960 0.000 0.000 0.230 129 G C -0.009 174.955 174.900 0.106 0.000 1.243 129 G CA 0.896 46.120 45.100 0.207 0.000 0.769 129 G HN 0.534 nan 8.290 nan 0.000 0.516 130 D N -2.471 117.776 120.400 -0.256 0.000 2.671 130 D HA 0.529 5.169 4.640 0.000 0.000 0.273 130 D C 0.497 176.158 176.300 -1.065 0.000 1.264 130 D CA -0.167 53.303 54.000 -0.885 0.000 0.788 130 D CB -0.150 40.432 40.800 -0.364 0.000 1.324 130 D HN 0.282 nan 8.370 nan 0.000 0.424 131 F N 0.944 120.043 119.950 -1.418 0.000 2.126 131 F HA 0.051 4.578 4.527 0.000 0.000 0.299 131 F C 2.221 177.769 175.800 -0.421 0.000 1.096 131 F CA 2.537 59.986 58.000 -0.919 0.000 1.255 131 F CB -0.498 38.095 39.000 -0.679 0.000 0.997 131 F HN 0.545 nan 8.300 nan 0.000 0.479 132 G N 0.467 109.111 108.800 -0.259 0.000 2.442 132 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 132 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 132 G C 1.726 176.463 174.900 -0.271 0.000 1.141 132 G CA 0.975 45.947 45.100 -0.212 0.000 0.763 132 G HN 0.251 nan 8.290 nan 0.000 0.554 133 K N 0.936 121.179 120.400 -0.262 0.000 2.076 133 K HA 0.196 4.517 4.320 0.000 0.000 0.204 133 K C 2.861 179.254 176.600 -0.345 0.000 1.051 133 K CA 1.006 57.155 56.287 -0.230 0.000 0.949 133 K CB -0.963 31.464 32.500 -0.122 0.000 0.726 133 K HN 0.239 nan 8.250 nan 0.000 0.443 134 A N 2.135 124.746 122.820 -0.348 0.000 1.917 134 A HA -0.157 4.163 4.320 0.000 0.000 0.219 134 A C 2.379 179.719 177.584 -0.407 0.000 1.182 134 A CA 2.247 54.073 52.037 -0.351 0.000 0.633 134 A CB -1.014 17.943 19.000 -0.071 0.000 0.819 134 A HN 0.181 nan 8.150 nan 0.000 0.448 135 V N -2.944 116.680 119.914 -0.484 0.000 3.078 135 V HA -0.138 3.982 4.120 0.000 0.000 0.265 135 V C 1.506 177.436 176.094 -0.274 0.000 1.122 135 V CA 1.749 63.811 62.300 -0.396 0.000 1.141 135 V CB -0.783 30.762 31.823 -0.463 0.000 0.735 135 V HN 0.522 nan 8.190 nan 0.000 0.498 136 Q N 0.292 119.918 119.800 -0.290 0.000 2.403 136 Q HA 0.260 4.600 4.340 0.000 0.000 0.203 136 Q C 0.183 176.042 176.000 -0.235 0.000 0.932 136 Q CA 0.386 56.055 55.803 -0.223 0.000 0.945 136 Q CB 0.234 28.851 28.738 -0.203 0.000 1.045 136 Q HN 0.716 nan 8.270 nan 0.000 0.511 137 Q N 0.315 119.936 119.800 -0.298 0.000 2.377 137 Q HA 0.266 4.606 4.340 0.000 0.000 0.271 137 Q C -1.833 174.089 176.000 -0.131 0.000 1.077 137 Q CA -1.950 53.694 55.803 -0.265 0.000 0.820 137 Q CB 1.878 30.291 28.738 -0.541 0.000 1.347 137 Q HN -0.107 nan 8.270 nan 0.000 0.444 138 P HA -0.137 nan 4.420 nan 0.000 0.222 138 P C 0.142 177.462 177.300 0.034 0.000 1.147 138 P CA 1.343 64.441 63.100 -0.003 0.000 0.790 138 P CB 0.407 32.116 31.700 0.016 0.000 0.780 139 D N -1.285 119.163 120.400 0.080 0.000 2.788 139 D HA 0.149 4.789 4.640 0.000 0.000 0.289 139 D C 1.339 177.805 176.300 0.276 0.000 1.340 139 D CA -0.563 53.540 54.000 0.172 0.000 0.831 139 D CB -0.719 40.198 40.800 0.196 0.000 1.103 139 D HN 0.009 nan 8.370 nan 0.000 0.476 140 G N 0.116 109.006 108.800 0.150 0.000 2.603 140 G HA2 0.220 4.180 3.960 0.000 0.000 0.214 140 G HA3 0.220 4.180 3.960 0.000 0.000 0.214 140 G C 0.629 175.693 174.900 0.273 0.000 1.140 140 G CA 0.216 45.415 45.100 0.165 0.000 0.800 140 G HN 0.291 nan 8.290 nan 0.000 0.533 141 L N -0.531 120.835 121.223 0.239 0.000 2.350 141 L HA 0.778 5.118 4.340 0.000 0.000 0.260 141 L C -0.798 176.127 176.870 0.091 0.000 1.015 141 L CA -1.245 53.748 54.840 0.256 0.000 0.821 141 L CB 2.518 44.631 42.059 0.090 0.000 1.370 141 L HN -0.028 nan 8.230 nan 0.000 0.416 142 A N 1.578 124.388 122.820 -0.016 0.000 2.446 142 A HA 0.721 5.041 4.320 0.000 0.000 0.282 142 A C -1.193 176.276 177.584 -0.192 0.000 1.102 142 A CA -0.405 51.418 52.037 -0.356 0.000 0.737 142 A CB 1.403 19.879 19.000 -0.873 0.000 1.212 142 A HN 0.318 nan 8.150 nan 0.000 0.434 143 V N 3.002 122.672 119.914 -0.406 0.000 2.459 143 V HA 0.483 4.603 4.120 0.000 0.000 0.295 143 V C -0.479 175.482 176.094 -0.221 0.000 1.029 143 V CA -0.581 61.498 62.300 -0.367 0.000 0.874 143 V CB 1.495 32.761 31.823 -0.929 0.000 0.985 143 V HN 0.807 nan 8.190 nan 0.000 0.438 144 L N 4.828 126.049 121.223 -0.003 0.000 2.265 144 L HA 0.816 5.156 4.340 0.000 0.000 0.289 144 L C 0.520 177.458 176.870 0.114 0.000 1.033 144 L CA 0.338 55.203 54.840 0.043 0.000 0.814 144 L CB 0.870 42.969 42.059 0.067 0.000 1.203 144 L HN 0.726 nan 8.230 nan 0.000 0.423 145 G N 6.202 115.100 108.800 0.163 0.000 2.348 145 G HA2 0.637 4.598 3.960 0.000 0.000 0.312 145 G HA3 0.637 4.598 3.960 0.000 0.000 0.312 145 G C -0.899 173.971 174.900 -0.049 0.000 1.126 145 G CA -0.423 44.788 45.100 0.184 0.000 0.865 145 G HN 0.599 nan 8.290 nan 0.000 0.474 146 I N 1.672 122.187 120.570 -0.091 0.000 2.512 146 I HA 0.268 4.438 4.170 0.000 0.000 0.287 146 I C -0.812 175.211 176.117 -0.156 0.000 1.069 146 I CA -0.634 60.578 61.300 -0.146 0.000 1.056 146 I CB 1.972 39.952 38.000 -0.034 0.000 1.229 146 I HN 0.246 nan 8.210 nan 0.000 0.429 147 F N 5.951 125.873 119.950 -0.046 0.000 2.459 147 F HA 0.348 4.876 4.527 0.000 0.000 0.346 147 F C 0.011 175.742 175.800 -0.115 0.000 1.128 147 F CA -0.220 57.654 58.000 -0.210 0.000 1.268 147 F CB 0.484 38.987 39.000 -0.829 0.000 1.161 147 F HN 0.162 nan 8.300 nan 0.000 0.583 148 L N 3.069 124.424 121.223 0.221 0.000 2.356 148 L HA 0.450 4.790 4.340 0.000 0.000 0.277 148 L C -0.526 176.499 176.870 0.258 0.000 0.996 148 L CA -0.703 54.270 54.840 0.223 0.000 0.822 148 L CB 1.784 44.008 42.059 0.274 0.000 1.256 148 L HN 0.578 nan 8.230 nan 0.000 0.413 149 K N 2.013 122.543 120.400 0.217 0.000 2.318 149 K HA 0.779 5.100 4.320 0.000 0.000 0.249 149 K C -1.082 175.592 176.600 0.123 0.000 0.942 149 K CA -0.954 55.468 56.287 0.225 0.000 0.808 149 K CB 2.091 34.751 32.500 0.267 0.000 1.189 149 K HN 0.133 nan 8.250 nan 0.000 0.428 150 V N 2.104 122.071 119.914 0.088 0.000 2.521 150 V HA 0.398 4.518 4.120 0.000 0.000 0.286 150 V C 0.732 176.846 176.094 0.033 0.000 1.034 150 V CA 1.047 63.373 62.300 0.042 0.000 1.045 150 V CB 0.199 32.036 31.823 0.023 0.000 0.974 150 V HN 1.122 nan 8.190 nan 0.000 0.480 151 G N 3.747 112.559 108.800 0.020 0.000 2.667 151 G HA2 0.141 4.101 3.960 0.000 0.000 0.081 151 G HA3 0.141 4.101 3.960 0.000 0.000 0.081 151 G C -0.261 174.644 174.900 0.008 0.000 1.105 151 G CA -0.114 44.996 45.100 0.017 0.000 1.326 151 G HN 0.554 nan 8.290 nan 0.000 0.603 152 S N 1.091 116.800 115.700 0.014 0.000 2.580 152 S HA 0.607 5.077 4.470 0.000 0.000 0.274 152 S C 0.725 175.330 174.600 0.007 0.000 1.329 152 S CA 0.237 58.443 58.200 0.009 0.000 1.036 152 S CB 1.222 64.430 63.200 0.014 0.000 0.919 152 S HN 1.232 nan 8.310 nan 0.000 0.515 153 A N 2.250 125.070 122.820 0.000 0.000 2.483 153 A HA 0.353 4.673 4.320 0.000 0.000 0.238 153 A C 0.233 177.826 177.584 0.015 0.000 1.070 153 A CA -0.058 51.977 52.037 -0.003 0.000 0.770 153 A CB 0.024 19.019 19.000 -0.008 0.000 1.008 153 A HN 0.578 nan 8.150 nan 0.000 0.497 154 K N 2.782 123.196 120.400 0.024 0.000 2.334 154 K HA 0.457 4.777 4.320 0.000 0.000 0.265 154 K C -2.281 174.356 176.600 0.062 0.000 1.039 154 K CA -2.196 54.121 56.287 0.050 0.000 0.920 154 K CB 1.056 33.600 32.500 0.075 0.000 1.160 154 K HN 0.285 nan 8.250 nan 0.000 0.451 155 P HA -0.173 nan 4.420 nan 0.000 0.216 155 P C 0.899 178.250 177.300 0.084 0.000 1.157 155 P CA 1.501 64.633 63.100 0.054 0.000 0.880 155 P CB 0.208 31.929 31.700 0.036 0.000 0.791 156 G N -1.100 107.755 108.800 0.091 0.000 2.535 156 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 156 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 156 G C 1.263 176.331 174.900 0.280 0.000 1.122 156 G CA 0.235 45.405 45.100 0.117 0.000 0.769 156 G HN 0.250 nan 8.290 nan 0.000 0.549 157 L N -0.656 120.727 121.223 0.267 0.000 2.556 157 L HA 0.354 4.695 4.340 0.000 0.000 0.226 157 L C 2.406 179.438 176.870 0.269 0.000 1.089 157 L CA 0.814 55.859 54.840 0.340 0.000 0.864 157 L CB 0.108 42.312 42.059 0.241 0.000 1.067 157 L HN 0.127 nan 8.230 nan 0.000 0.477 158 Q N 0.697 120.609 119.800 0.187 0.000 2.112 158 Q HA -0.292 4.048 4.340 0.000 0.000 0.206 158 Q C 2.225 178.330 176.000 0.176 0.000 0.987 158 Q CA 2.193 58.073 55.803 0.129 0.000 0.858 158 Q CB -0.271 28.519 28.738 0.086 0.000 0.905 158 Q HN 0.546 nan 8.270 nan 0.000 0.420 159 K N -1.037 119.528 120.400 0.276 0.000 2.152 159 K HA -0.117 4.203 4.320 0.000 0.000 0.206 159 K C 1.726 178.563 176.600 0.396 0.000 1.048 159 K CA 1.309 57.793 56.287 0.328 0.000 0.933 159 K CB 0.033 32.786 32.500 0.422 0.000 0.721 159 K HN 0.141 nan 8.250 nan 0.000 0.447 160 V N 0.401 120.538 119.914 0.372 0.000 2.323 160 V HA -0.194 3.926 4.120 0.000 0.000 0.244 160 V C 2.238 178.332 176.094 -0.001 0.000 1.041 160 V CA 1.370 63.765 62.300 0.158 0.000 1.025 160 V CB -0.039 31.889 31.823 0.175 0.000 0.656 160 V HN 0.145 nan 8.190 nan 0.000 0.451 161 V N 0.303 120.242 119.914 0.042 0.000 2.490 161 V HA -0.234 3.886 4.120 0.000 0.000 0.250 161 V C 1.970 178.035 176.094 -0.048 0.000 1.061 161 V CA 1.975 64.253 62.300 -0.037 0.000 1.064 161 V CB -0.676 31.111 31.823 -0.059 0.000 0.670 161 V HN 0.563 nan 8.190 nan 0.000 0.461 162 D N -0.952 119.455 120.400 0.011 0.000 2.378 162 D HA -0.043 4.597 4.640 0.000 0.000 0.227 162 D C 1.517 177.820 176.300 0.005 0.000 1.012 162 D CA 0.617 54.625 54.000 0.013 0.000 0.905 162 D CB 0.531 41.361 40.800 0.049 0.000 0.895 162 D HN 0.361 nan 8.370 nan 0.000 0.532 163 V N 0.024 119.926 119.914 -0.020 0.000 3.477 163 V HA 0.111 4.231 4.120 0.000 0.000 0.297 163 V C 1.676 177.687 176.094 -0.139 0.000 1.433 163 V CA 0.106 62.382 62.300 -0.039 0.000 1.052 163 V CB 0.063 31.910 31.823 0.039 0.000 0.895 163 V HN 0.107 nan 8.190 nan 0.000 0.438 164 L N -0.042 121.064 121.223 -0.194 0.000 2.261 164 L HA -0.135 4.205 4.340 0.000 0.000 0.216 164 L C 2.100 178.877 176.870 -0.155 0.000 1.114 164 L CA 1.455 56.147 54.840 -0.247 0.000 0.777 164 L CB -0.592 41.306 42.059 -0.268 0.000 0.910 164 L HN 0.390 nan 8.230 nan 0.000 0.440 165 D N -0.036 120.303 120.400 -0.103 0.000 2.117 165 D HA -0.162 4.478 4.640 0.000 0.000 0.197 165 D C 2.288 178.549 176.300 -0.066 0.000 0.987 165 D CA 1.835 55.793 54.000 -0.070 0.000 0.829 165 D CB -0.111 40.660 40.800 -0.048 0.000 0.961 165 D HN 0.406 nan 8.370 nan 0.000 0.460 166 S N 0.503 116.160 115.700 -0.070 0.000 2.555 166 S HA -0.060 4.410 4.470 0.000 0.000 0.230 166 S C 1.493 176.050 174.600 -0.070 0.000 0.978 166 S CA 0.080 58.245 58.200 -0.059 0.000 0.934 166 S CB -0.620 62.552 63.200 -0.047 0.000 0.766 166 S HN 0.487 nan 8.310 nan 0.000 0.533 167 I N -2.645 117.867 120.570 -0.097 0.000 2.913 167 I HA 0.512 4.683 4.170 0.000 0.000 0.334 167 I C 0.770 176.839 176.117 -0.080 0.000 1.449 167 I CA -0.776 60.468 61.300 -0.093 0.000 0.867 167 I CB 0.589 38.511 38.000 -0.130 0.000 1.918 167 I HN -0.076 nan 8.210 nan 0.000 0.556 168 K N 1.625 121.990 120.400 -0.058 0.000 2.148 168 K HA -0.008 4.312 4.320 0.000 0.000 0.204 168 K C 0.786 177.378 176.600 -0.013 0.000 1.050 168 K CA 1.793 58.057 56.287 -0.038 0.000 0.942 168 K CB 0.161 32.644 32.500 -0.029 0.000 0.724 168 K HN 0.717 nan 8.250 nan 0.000 0.446 169 T N -1.663 112.886 114.554 -0.009 0.000 2.940 169 T HA 0.240 4.590 4.350 0.000 0.000 0.288 169 T C -0.614 174.090 174.700 0.007 0.000 1.033 169 T CA -1.092 61.013 62.100 0.009 0.000 1.033 169 T CB 1.706 70.580 68.868 0.011 0.000 1.079 169 T HN 0.033 nan 8.240 nan 0.000 0.496 170 K N 0.341 120.755 120.400 0.022 0.000 2.504 170 K HA 0.220 4.540 4.320 0.000 0.000 0.278 170 K C 1.429 178.023 176.600 -0.009 0.000 1.025 170 K CA 1.551 57.845 56.287 0.011 0.000 1.093 170 K CB -0.717 31.797 32.500 0.022 0.000 0.873 170 K HN 1.131 nan 8.250 nan 0.000 0.483 171 G N 3.241 112.027 108.800 -0.024 0.000 2.213 171 G HA2 -0.261 3.700 3.960 0.000 0.000 0.236 171 G HA3 -0.261 3.700 3.960 0.000 0.000 0.236 171 G C -0.181 174.701 174.900 -0.031 0.000 0.991 171 G CA 0.086 45.169 45.100 -0.029 0.000 0.629 171 G HN 0.599 nan 8.290 nan 0.000 0.517 172 K N 1.159 121.540 120.400 -0.031 0.000 2.202 172 K HA 0.571 4.891 4.320 0.000 0.000 0.264 172 K C 0.512 177.082 176.600 -0.050 0.000 1.010 172 K CA 0.605 56.869 56.287 -0.037 0.000 0.940 172 K CB 1.152 33.629 32.500 -0.038 0.000 0.983 172 K HN 0.606 nan 8.250 nan 0.000 0.475 173 S N -0.401 115.269 115.700 -0.050 0.000 2.688 173 S HA 0.860 5.330 4.470 0.000 0.000 0.275 173 S C -1.557 173.013 174.600 -0.051 0.000 1.175 173 S CA -0.943 57.221 58.200 -0.060 0.000 0.818 173 S CB 2.047 65.216 63.200 -0.053 0.000 1.157 173 S HN 0.742 nan 8.310 nan 0.000 0.482 174 A N 0.518 123.310 122.820 -0.047 0.000 2.590 174 A HA 0.584 4.905 4.320 0.000 0.000 0.296 174 A C -1.817 175.778 177.584 0.018 0.000 1.050 174 A CA -0.832 51.195 52.037 -0.016 0.000 0.697 174 A CB 0.565 19.556 19.000 -0.016 0.000 1.277 174 A HN 0.751 nan 8.150 nan 0.000 0.411 175 D N 0.325 120.745 120.400 0.034 0.000 2.472 175 D HA 0.345 4.985 4.640 0.000 0.000 0.237 175 D C -0.977 175.410 176.300 0.146 0.000 1.141 175 D CA 1.488 55.520 54.000 0.053 0.000 0.875 175 D CB 0.522 41.336 40.800 0.024 0.000 1.192 175 D HN 0.400 nan 8.370 nan 0.000 0.450 176 F N 1.705 121.605 119.950 -0.083 0.000 3.050 176 F HA 0.101 4.629 4.527 0.000 0.000 0.382 176 F C -0.254 175.501 175.800 -0.075 0.000 1.246 176 F CA -0.500 57.449 58.000 -0.085 0.000 1.217 176 F CB 0.660 39.574 39.000 -0.144 0.000 1.795 176 F HN 0.137 nan 8.300 nan 0.000 0.622 177 T N -0.469 113.958 114.554 -0.212 0.000 2.944 177 T HA 0.403 4.753 4.350 0.000 0.000 0.284 177 T C 0.299 174.882 174.700 -0.195 0.000 1.010 177 T CA -0.405 61.600 62.100 -0.159 0.000 1.025 177 T CB 1.505 70.325 68.868 -0.080 0.000 1.079 177 T HN 0.477 nan 8.240 nan 0.000 0.516 178 N N -1.336 117.313 118.700 -0.086 0.000 2.741 178 N HA -0.178 4.563 4.740 0.000 0.000 0.250 178 N C -1.008 174.483 175.510 -0.031 0.000 1.115 178 N CA 0.612 53.632 53.050 -0.049 0.000 0.724 178 N CB -1.833 36.615 38.487 -0.064 0.000 1.090 178 N HN 0.663 nan 8.380 nan 0.000 0.558 179 F N 1.426 121.297 119.950 -0.132 0.000 2.420 179 F HA 0.298 4.826 4.527 0.000 0.000 0.352 179 F C 0.295 176.191 175.800 0.161 0.000 1.108 179 F CA -0.859 57.135 58.000 -0.010 0.000 1.162 179 F CB 0.673 39.720 39.000 0.079 0.000 1.118 179 F HN -0.039 nan 8.300 nan 0.000 0.510 180 D N 8.863 128.943 120.400 -0.534 0.000 2.412 180 D HA 0.231 4.871 4.640 0.000 0.000 0.224 180 D C -1.707 174.354 176.300 -0.397 0.000 1.093 180 D CA -2.223 51.610 54.000 -0.280 0.000 0.850 180 D CB 1.661 42.346 40.800 -0.191 0.000 1.046 180 D HN 0.325 nan 8.370 nan 0.000 0.507 181 P HA -0.067 nan 4.420 nan 0.000 0.230 181 P C 1.112 178.466 177.300 0.090 0.000 1.158 181 P CA 0.301 63.461 63.100 0.100 0.000 0.769 181 P CB 0.482 32.186 31.700 0.006 0.000 0.807 182 R N -0.061 120.501 120.500 0.104 0.000 2.159 182 R HA -0.042 4.298 4.340 0.000 0.000 0.237 182 R C 2.395 178.727 176.300 0.053 0.000 1.131 182 R CA 1.358 57.533 56.100 0.125 0.000 0.982 182 R CB -1.004 29.346 30.300 0.083 0.000 0.868 182 R HN 0.240 nan 8.270 nan 0.000 0.453 183 G N 0.081 108.877 108.800 -0.007 0.000 2.776 183 G HA2 -0.069 3.891 3.960 0.000 0.000 0.209 183 G HA3 -0.069 3.891 3.960 0.000 0.000 0.209 183 G C 1.062 175.999 174.900 0.063 0.000 1.145 183 G CA 0.117 45.218 45.100 0.002 0.000 0.791 183 G HN 0.184 nan 8.290 nan 0.000 0.530 184 L N -0.319 120.953 121.223 0.081 0.000 2.766 184 L HA 0.396 4.736 4.340 0.000 0.000 0.242 184 L C 0.526 177.439 176.870 0.071 0.000 1.136 184 L CA -0.201 54.697 54.840 0.097 0.000 0.933 184 L CB 0.228 42.328 42.059 0.069 0.000 1.241 184 L HN 0.037 nan 8.230 nan 0.000 0.522 185 L N 1.701 122.964 121.223 0.067 0.000 2.375 185 L HA 0.348 4.688 4.340 0.000 0.000 0.271 185 L C -1.776 175.115 176.870 0.036 0.000 1.107 185 L CA -1.700 53.171 54.840 0.050 0.000 0.806 185 L CB 0.444 42.530 42.059 0.045 0.000 1.146 185 L HN -0.129 nan 8.230 nan 0.000 0.447 186 P HA 0.087 nan 4.420 nan 0.000 0.289 186 P C 0.108 177.411 177.300 0.005 0.000 1.299 186 P CA -0.461 62.651 63.100 0.020 0.000 0.766 186 P CB 1.065 32.776 31.700 0.018 0.000 1.226 187 E N -0.401 119.798 120.200 -0.001 0.000 2.072 187 E HA -0.053 4.297 4.350 0.000 0.000 0.190 187 E C 0.656 177.243 176.600 -0.022 0.000 0.982 187 E CA 0.503 56.897 56.400 -0.010 0.000 0.803 187 E CB 0.007 29.700 29.700 -0.011 0.000 0.755 187 E HN 0.381 nan 8.360 nan 0.000 0.453 188 S N -0.514 115.167 115.700 -0.032 0.000 2.617 188 S HA 0.300 4.770 4.470 0.000 0.000 0.283 188 S C 0.262 174.839 174.600 -0.037 0.000 1.189 188 S CA -0.724 57.447 58.200 -0.048 0.000 1.036 188 S CB 1.077 64.225 63.200 -0.087 0.000 1.014 188 S HN 0.291 nan 8.310 nan 0.000 0.522 189 L N 2.665 123.875 121.223 -0.022 0.000 2.965 189 L HA 0.340 4.680 4.340 0.000 0.000 0.254 189 L C -0.313 176.611 176.870 0.091 0.000 1.220 189 L CA -0.325 54.529 54.840 0.023 0.000 1.023 189 L CB 0.068 42.141 42.059 0.022 0.000 1.355 189 L HN 0.562 nan 8.230 nan 0.000 0.545 190 D N 1.044 121.432 120.400 -0.020 0.000 2.382 190 D HA 0.277 4.917 4.640 0.000 0.000 0.240 190 D C -0.450 175.868 176.300 0.030 0.000 1.146 190 D CA 0.679 54.643 54.000 -0.060 0.000 0.897 190 D CB 0.881 41.471 40.800 -0.350 0.000 1.197 190 D HN 0.117 nan 8.370 nan 0.000 0.432 191 Y N -2.152 118.178 120.300 0.050 0.000 2.689 191 Y HA 0.575 5.126 4.550 0.000 0.000 0.333 191 Y C -1.668 174.250 175.900 0.029 0.000 1.208 191 Y CA -1.431 56.682 58.100 0.022 0.000 1.055 191 Y CB 0.965 39.456 38.460 0.051 0.000 1.304 191 Y HN 0.247 nan 8.280 nan 0.000 0.455 192 W N 0.751 122.313 121.300 0.436 0.000 2.639 192 W HA 0.671 5.331 4.660 0.000 0.000 0.347 192 W C -0.786 175.976 176.519 0.404 0.000 1.067 192 W CA -0.722 56.804 57.345 0.301 0.000 1.218 192 W CB 2.328 31.931 29.460 0.238 0.000 1.393 192 W HN 0.738 nan 8.180 nan 0.000 0.557 193 T N 2.292 117.196 114.554 0.584 0.000 2.982 193 T HA 0.614 4.964 4.350 0.000 0.000 0.321 193 T C -1.832 173.140 174.700 0.454 0.000 1.229 193 T CA -0.230 62.145 62.100 0.459 0.000 1.044 193 T CB 1.225 70.304 68.868 0.352 0.000 1.184 193 T HN 0.331 nan 8.240 nan 0.000 0.477 194 Y N 1.863 122.295 120.300 0.221 0.000 2.641 194 Y HA 0.743 5.293 4.550 0.000 0.000 0.333 194 Y C -3.304 172.729 175.900 0.223 0.000 1.174 194 Y CA -2.410 55.798 58.100 0.181 0.000 1.057 194 Y CB 0.563 39.109 38.460 0.144 0.000 1.322 194 Y HN 0.413 nan 8.280 nan 0.000 0.457 195 P HA 0.504 nan 4.420 nan 0.000 0.287 195 P C -0.441 176.885 177.300 0.045 0.000 1.294 195 P CA 0.466 63.568 63.100 0.003 0.000 0.776 195 P CB 1.789 33.538 31.700 0.081 0.000 0.889 196 G N 2.052 110.893 108.800 0.068 0.000 3.039 196 G HA2 0.659 4.620 3.960 0.000 0.000 0.202 196 G HA3 0.659 4.620 3.960 0.000 0.000 0.202 196 G C -0.833 174.229 174.900 0.269 0.000 1.151 196 G CA -0.320 44.926 45.100 0.243 0.000 0.836 196 G HN 0.633 nan 8.290 nan 0.000 0.598 197 S N -1.570 114.374 115.700 0.406 0.000 2.794 197 S HA 0.732 5.202 4.470 0.000 0.000 0.299 197 S C -0.552 174.273 174.600 0.375 0.000 1.179 197 S CA -0.787 57.581 58.200 0.279 0.000 0.838 197 S CB 0.814 64.114 63.200 0.167 0.000 1.206 197 S HN 0.603 nan 8.310 nan 0.000 0.523 198 L N 1.282 122.622 121.223 0.195 0.000 2.452 198 L HA 0.354 4.695 4.340 0.000 0.000 0.267 198 L C 1.610 178.610 176.870 0.216 0.000 1.188 198 L CA -0.120 54.840 54.840 0.201 0.000 0.821 198 L CB 0.642 42.735 42.059 0.057 0.000 1.102 198 L HN 1.078 nan 8.230 nan 0.000 0.470 199 T N -3.874 110.848 114.554 0.281 0.000 3.086 199 T HA 0.091 4.441 4.350 0.000 0.000 0.250 199 T C 0.479 175.275 174.700 0.161 0.000 1.074 199 T CA 0.064 62.313 62.100 0.248 0.000 0.988 199 T CB -0.309 68.737 68.868 0.297 0.000 0.988 199 T HN 0.733 nan 8.240 nan 0.000 0.530 200 T N -0.789 113.713 114.554 -0.087 0.000 2.906 200 T HA 0.645 4.995 4.350 0.000 0.000 0.295 200 T C -3.385 170.770 174.700 -0.910 0.000 1.061 200 T CA -2.399 59.343 62.100 -0.596 0.000 1.000 200 T CB 1.826 70.440 68.868 -0.423 0.000 1.103 200 T HN -0.230 nan 8.240 nan 0.000 0.486 201 P HA 0.123 nan 4.420 nan 0.000 0.266 201 P C -1.476 175.194 177.300 -1.050 0.000 1.193 201 P CA -1.071 61.009 63.100 -1.700 0.000 0.770 201 P CB 0.065 30.203 31.700 -2.603 0.000 0.836 202 P HA -0.034 nan 4.420 nan 0.000 0.236 202 P C 0.287 177.267 177.300 -0.533 0.000 1.172 202 P CA 0.553 63.180 63.100 -0.789 0.000 0.759 202 P CB -0.159 31.400 31.700 -0.234 0.000 0.843 203 L N -2.946 117.999 121.223 -0.463 0.000 4.001 203 L HA -0.202 4.138 4.340 0.000 0.000 0.413 203 L C 0.399 177.218 176.870 -0.084 0.000 1.185 203 L CA 0.005 54.712 54.840 -0.222 0.000 0.963 203 L CB -2.281 39.665 42.059 -0.189 0.000 1.976 203 L HN 0.091 nan 8.230 nan 0.000 0.939 204 L N 0.928 122.100 121.223 -0.086 0.000 2.490 204 L HA -0.003 4.338 4.340 0.000 0.000 0.274 204 L C 1.238 178.105 176.870 -0.005 0.000 1.201 204 L CA 0.470 55.284 54.840 -0.043 0.000 0.869 204 L CB 0.181 42.197 42.059 -0.071 0.000 1.123 204 L HN 0.169 nan 8.230 nan 0.000 0.484 205 E N 2.963 123.169 120.200 0.010 0.000 1.979 205 E HA 0.085 4.435 4.350 0.000 0.000 0.285 205 E C 0.069 176.676 176.600 0.011 0.000 1.188 205 E CA -0.242 56.180 56.400 0.036 0.000 1.214 205 E CB 0.065 29.794 29.700 0.049 0.000 1.210 205 E HN 0.697 nan 8.360 nan 0.000 0.477 206 C N -0.784 118.511 119.300 -0.008 0.000 3.101 206 C HA 0.472 4.932 4.460 0.000 0.000 0.253 206 C C 0.186 175.150 174.990 -0.044 0.000 1.754 206 C CA -0.694 58.304 59.018 -0.035 0.000 1.756 206 C CB -1.109 26.582 27.740 -0.082 0.000 3.227 206 C HN 0.169 nan 8.230 nan 0.000 0.483 207 V N 1.132 121.012 119.914 -0.056 0.000 2.604 207 V HA 0.563 4.684 4.120 0.000 0.000 0.305 207 V C 0.004 175.972 176.094 -0.210 0.000 1.043 207 V CA 0.161 62.344 62.300 -0.195 0.000 0.888 207 V CB 2.031 33.616 31.823 -0.397 0.000 0.995 207 V HN 0.435 nan 8.190 nan 0.000 0.429 208 T N 3.890 118.276 114.554 -0.280 0.000 2.801 208 T HA 0.348 4.698 4.350 0.000 0.000 0.306 208 T C -0.642 173.858 174.700 -0.334 0.000 1.020 208 T CA -0.108 61.857 62.100 -0.226 0.000 0.948 208 T CB 0.112 68.863 68.868 -0.195 0.000 0.962 208 T HN 0.542 nan 8.240 nan 0.000 0.465 209 W N 3.412 124.519 121.300 -0.322 0.000 2.261 209 W HA 0.594 5.254 4.660 0.000 0.000 0.323 209 W C 0.119 176.557 176.519 -0.137 0.000 1.243 209 W CA -0.758 56.426 57.345 -0.269 0.000 1.210 209 W CB 0.568 29.773 29.460 -0.426 0.000 1.149 209 W HN 0.435 nan 8.180 nan 0.000 0.562 210 I N 4.093 124.758 120.570 0.158 0.000 2.517 210 I HA 0.165 4.335 4.170 0.000 0.000 0.280 210 I C -0.958 175.261 176.117 0.169 0.000 1.061 210 I CA -0.791 60.563 61.300 0.091 0.000 1.091 210 I CB 0.904 38.795 38.000 -0.182 0.000 1.205 210 I HN -0.082 nan 8.210 nan 0.000 0.459 211 V N 6.699 126.777 119.914 0.273 0.000 2.370 211 V HA 0.388 4.508 4.120 0.000 0.000 0.279 211 V C 0.396 176.675 176.094 0.308 0.000 1.029 211 V CA -0.558 61.862 62.300 0.201 0.000 0.870 211 V CB 1.614 33.502 31.823 0.107 0.000 0.984 211 V HN 0.485 nan 8.190 nan 0.000 0.451 212 L N 4.171 125.483 121.223 0.149 0.000 2.439 212 L HA 0.299 4.639 4.340 0.000 0.000 0.269 212 L C 1.635 178.607 176.870 0.170 0.000 1.179 212 L CA -0.055 54.864 54.840 0.131 0.000 0.828 212 L CB 0.530 42.620 42.059 0.053 0.000 1.106 212 L HN 0.681 nan 8.230 nan 0.000 0.467 213 K N 1.670 122.053 120.400 -0.029 0.000 2.062 213 K HA -0.062 4.258 4.320 0.000 0.000 0.205 213 K C 0.646 177.274 176.600 0.047 0.000 1.051 213 K CA 0.865 57.084 56.287 -0.113 0.000 0.941 213 K CB 0.247 32.352 32.500 -0.658 0.000 0.719 213 K HN 0.592 nan 8.250 nan 0.000 0.440 214 E N 2.372 122.562 120.200 -0.017 0.000 2.152 214 E HA 0.144 4.494 4.350 0.000 0.000 0.285 214 E C -2.402 174.236 176.600 0.064 0.000 1.043 214 E CA -2.441 53.968 56.400 0.015 0.000 0.839 214 E CB 1.047 30.729 29.700 -0.030 0.000 1.069 214 E HN 0.148 nan 8.360 nan 0.000 0.399 215 P HA 0.202 nan 4.420 nan 0.000 0.282 215 P C -0.334 177.010 177.300 0.072 0.000 1.259 215 P CA -0.607 62.537 63.100 0.073 0.000 0.826 215 P CB 0.970 32.672 31.700 0.003 0.000 1.064 216 I N -1.757 118.862 120.570 0.083 0.000 2.488 216 I HA 0.431 4.601 4.170 0.000 0.000 0.299 216 I C -0.095 176.079 176.117 0.095 0.000 0.984 216 I CA -0.626 60.724 61.300 0.084 0.000 1.250 216 I CB 0.941 38.996 38.000 0.093 0.000 1.389 216 I HN 0.209 nan 8.210 nan 0.000 0.488 217 S N 4.532 120.279 115.700 0.079 0.000 2.554 217 S HA 0.735 5.205 4.470 0.000 0.000 0.278 217 S C -0.299 174.336 174.600 0.060 0.000 1.242 217 S CA -0.411 57.832 58.200 0.072 0.000 1.051 217 S CB 0.652 63.884 63.200 0.055 0.000 0.986 217 S HN 0.859 nan 8.310 nan 0.000 0.502 218 V N 2.066 122.007 119.914 0.045 0.000 3.078 218 V HA 0.879 4.999 4.120 0.000 0.000 0.311 218 V C -0.136 175.946 176.094 -0.021 0.000 1.138 218 V CA -0.851 61.453 62.300 0.007 0.000 1.007 218 V CB 1.390 33.206 31.823 -0.012 0.000 1.045 218 V HN 0.950 nan 8.190 nan 0.000 0.432 219 S N 0.820 116.488 115.700 -0.054 0.000 2.632 219 S HA 0.368 4.838 4.470 0.000 0.000 0.271 219 S C 1.347 175.893 174.600 -0.090 0.000 1.260 219 S CA 0.362 58.526 58.200 -0.059 0.000 1.010 219 S CB 1.333 64.499 63.200 -0.057 0.000 0.965 219 S HN 1.608 nan 8.310 nan 0.000 0.534 220 S N 0.970 116.630 115.700 -0.066 0.000 2.370 220 S HA -0.174 4.296 4.470 0.000 0.000 0.226 220 S C 1.564 176.101 174.600 -0.106 0.000 1.033 220 S CA 1.859 60.017 58.200 -0.071 0.000 1.011 220 S CB -0.843 62.331 63.200 -0.042 0.000 0.852 220 S HN 0.802 nan 8.310 nan 0.000 0.457 221 E N 1.119 121.259 120.200 -0.099 0.000 2.077 221 E HA -0.121 4.229 4.350 0.000 0.000 0.193 221 E C 2.379 178.870 176.600 -0.182 0.000 0.989 221 E CA 1.431 57.763 56.400 -0.113 0.000 0.800 221 E CB -0.312 29.337 29.700 -0.084 0.000 0.746 221 E HN 0.651 nan 8.360 nan 0.000 0.452 222 Q N -0.208 119.460 119.800 -0.220 0.000 2.084 222 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 222 Q C 2.209 177.829 176.000 -0.635 0.000 0.978 222 Q CA 1.528 57.118 55.803 -0.354 0.000 0.844 222 Q CB -0.023 28.532 28.738 -0.305 0.000 0.898 222 Q HN 0.188 nan 8.270 nan 0.000 0.426 223 V N 0.981 120.566 119.914 -0.549 0.000 2.427 223 V HA -0.226 3.894 4.120 0.000 0.000 0.248 223 V C 2.131 177.957 176.094 -0.446 0.000 1.051 223 V CA 1.305 63.215 62.300 -0.651 0.000 1.048 223 V CB -0.501 31.142 31.823 -0.300 0.000 0.666 223 V HN 0.336 nan 8.190 nan 0.000 0.456 224 L N -0.387 120.677 121.223 -0.264 0.000 2.187 224 L HA -0.153 4.187 4.340 0.000 0.000 0.213 224 L C 2.646 179.423 176.870 -0.155 0.000 1.100 224 L CA 1.242 55.993 54.840 -0.149 0.000 0.765 224 L CB -0.531 41.469 42.059 -0.098 0.000 0.904 224 L HN 0.259 nan 8.230 nan 0.000 0.437 225 K N -0.529 119.728 120.400 -0.238 0.000 2.097 225 K HA -0.089 4.231 4.320 0.000 0.000 0.205 225 K C 2.078 178.613 176.600 -0.109 0.000 1.050 225 K CA 1.150 57.333 56.287 -0.174 0.000 0.938 225 K CB -0.320 32.059 32.500 -0.201 0.000 0.718 225 K HN 0.171 nan 8.250 nan 0.000 0.442 226 F N 1.711 121.394 119.950 -0.444 0.000 2.161 226 F HA -0.109 4.418 4.527 0.000 0.000 0.300 226 F C 2.066 177.617 175.800 -0.416 0.000 1.089 226 F CA 1.026 58.573 58.000 -0.756 0.000 1.282 226 F CB -0.774 37.300 39.000 -1.544 0.000 1.010 226 F HN 0.019 nan 8.300 nan 0.000 0.485 227 R N 0.180 120.668 120.500 -0.019 0.000 2.339 227 R HA -0.074 4.267 4.340 0.000 0.000 0.199 227 R C 1.563 177.927 176.300 0.106 0.000 1.018 227 R CA 0.497 56.699 56.100 0.170 0.000 1.036 227 R CB -0.225 30.161 30.300 0.143 0.000 0.899 227 R HN 0.277 nan 8.270 nan 0.000 0.473 228 K N 0.265 120.689 120.400 0.041 0.000 2.393 228 K HA 0.128 4.449 4.320 0.000 0.000 0.193 228 K C 0.336 176.947 176.600 0.017 0.000 1.026 228 K CA 0.042 56.340 56.287 0.018 0.000 1.064 228 K CB 0.312 32.803 32.500 -0.015 0.000 0.833 228 K HN 0.058 nan 8.250 nan 0.000 0.521 229 L N 1.096 122.343 121.223 0.041 0.000 2.476 229 L HA 0.077 4.417 4.340 0.000 0.000 0.255 229 L C 0.098 176.968 176.870 0.000 0.000 1.218 229 L CA -0.119 54.739 54.840 0.030 0.000 0.819 229 L CB 0.380 42.494 42.059 0.093 0.000 1.119 229 L HN 0.113 nan 8.230 nan 0.000 0.485 230 N N -0.617 118.079 118.700 -0.006 0.000 2.269 230 N HA 0.281 5.022 4.740 0.000 0.000 0.304 230 N C -0.111 175.421 175.510 0.035 0.000 1.072 230 N CA -0.717 52.333 53.050 -0.001 0.000 0.802 230 N CB 1.770 40.281 38.487 0.040 0.000 1.348 230 N HN 0.355 nan 8.380 nan 0.000 0.484 231 F N 0.670 120.663 119.950 0.071 0.000 2.234 231 F HA -0.021 4.506 4.527 0.000 0.000 0.296 231 F C 1.654 177.467 175.800 0.023 0.000 1.089 231 F CA 0.305 58.337 58.000 0.053 0.000 1.343 231 F CB -0.225 38.810 39.000 0.059 0.000 1.040 231 F HN 0.498 nan 8.300 nan 0.000 0.498 232 N N 0.652 119.486 118.700 0.223 0.000 2.354 232 N HA 0.186 4.926 4.740 0.000 0.000 0.246 232 N C 0.431 175.984 175.510 0.073 0.000 1.285 232 N CA 0.316 53.436 53.050 0.117 0.000 0.925 232 N CB 0.664 39.208 38.487 0.094 0.000 1.174 232 N HN 0.102 nan 8.380 nan 0.000 0.478 233 G N -0.948 107.879 108.800 0.045 0.000 2.502 233 G HA2 0.152 4.112 3.960 0.000 0.000 0.305 233 G HA3 0.152 4.112 3.960 0.000 0.000 0.305 233 G C -0.624 174.289 174.900 0.022 0.000 1.190 233 G CA -0.627 44.488 45.100 0.026 0.000 0.933 233 G HN 0.734 nan 8.290 nan 0.000 0.503 234 E N -0.403 119.804 120.200 0.013 0.000 2.406 234 E HA 0.355 4.706 4.350 0.000 0.000 0.258 234 E C 1.183 177.789 176.600 0.009 0.000 1.043 234 E CA 0.942 57.347 56.400 0.009 0.000 0.929 234 E CB -0.145 29.556 29.700 0.003 0.000 0.969 234 E HN 1.023 nan 8.360 nan 0.000 0.462 235 G N 3.760 112.567 108.800 0.011 0.000 2.179 235 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 235 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 235 G C -0.160 174.747 174.900 0.012 0.000 0.990 235 G CA 0.150 45.256 45.100 0.010 0.000 0.646 235 G HN 0.578 nan 8.290 nan 0.000 0.517 236 E N 0.194 120.404 120.200 0.017 0.000 2.299 236 E HA 0.545 4.895 4.350 0.000 0.000 0.260 236 E C -2.691 173.925 176.600 0.026 0.000 0.944 236 E CA -2.268 54.143 56.400 0.020 0.000 0.815 236 E CB 1.298 31.012 29.700 0.022 0.000 1.252 236 E HN 0.069 nan 8.360 nan 0.000 0.418 237 P HA -0.047 nan 4.420 nan 0.000 0.266 237 P C -0.732 176.596 177.300 0.047 0.000 1.195 237 P CA 0.168 63.287 63.100 0.032 0.000 0.768 237 P CB 0.444 32.160 31.700 0.028 0.000 0.838 238 E N 2.605 122.834 120.200 0.049 0.000 2.344 238 E HA 0.029 4.380 4.350 0.000 0.000 0.270 238 E C -0.586 176.065 176.600 0.086 0.000 1.021 238 E CA 0.100 56.537 56.400 0.062 0.000 0.887 238 E CB 0.322 30.052 29.700 0.049 0.000 0.997 238 E HN 0.384 nan 8.360 nan 0.000 0.429 239 E N 5.029 125.300 120.200 0.119 0.000 2.528 239 E HA 0.174 4.525 4.350 0.000 0.000 0.277 239 E C -0.704 175.999 176.600 0.171 0.000 0.980 239 E CA -0.355 56.153 56.400 0.180 0.000 0.796 239 E CB 1.062 30.913 29.700 0.253 0.000 1.427 239 E HN 0.522 nan 8.360 nan 0.000 0.394 240 L N 2.651 123.931 121.223 0.095 0.000 2.559 240 L HA 0.049 4.389 4.340 0.000 0.000 0.282 240 L C 0.788 177.525 176.870 -0.222 0.000 1.232 240 L CA 0.656 55.495 54.840 -0.000 0.000 0.885 240 L CB 0.103 42.191 42.059 0.050 0.000 1.131 240 L HN 0.509 nan 8.230 nan 0.000 0.498 241 M N 6.122 125.457 119.600 -0.443 0.000 2.557 241 M HA 0.340 4.820 4.480 0.000 0.000 0.328 241 M C -0.730 175.381 176.300 -0.315 0.000 1.423 241 M CA -0.277 54.411 55.300 -1.021 0.000 1.418 241 M CB -0.102 32.138 32.600 -0.601 0.000 1.381 241 M HN 0.480 nan 8.290 nan 0.000 0.467 242 V N 1.016 120.772 119.914 -0.264 0.000 3.114 242 V HA 0.543 4.664 4.120 0.000 0.000 0.308 242 V C -0.430 175.675 176.094 0.019 0.000 1.168 242 V CA -0.985 61.317 62.300 0.003 0.000 1.015 242 V CB 1.956 33.888 31.823 0.182 0.000 1.050 242 V HN 0.748 nan 8.190 nan 0.000 0.433 243 D N 2.411 122.875 120.400 0.106 0.000 2.697 243 D HA -0.153 4.487 4.640 0.000 0.000 0.238 243 D C 0.223 176.399 176.300 -0.206 0.000 1.152 243 D CA 1.371 55.508 54.000 0.230 0.000 0.666 243 D CB -0.794 40.130 40.800 0.206 0.000 1.037 243 D HN 1.070 nan 8.370 nan 0.000 0.423 244 N N 0.283 118.789 118.700 -0.325 0.000 2.758 244 N HA 0.066 4.806 4.740 0.000 0.000 0.293 244 N C -0.139 175.012 175.510 -0.598 0.000 1.273 244 N CA -0.599 51.871 53.050 -0.967 0.000 1.022 244 N CB -0.324 37.717 38.487 -0.743 0.000 1.334 244 N HN 0.389 nan 8.380 nan 0.000 0.519 245 W N -0.480 120.640 121.300 -0.300 0.000 2.781 245 W HA 0.559 5.219 4.660 0.000 0.000 0.345 245 W C -0.374 176.215 176.519 0.117 0.000 1.085 245 W CA -1.126 56.194 57.345 -0.043 0.000 1.198 245 W CB 0.642 30.088 29.460 -0.023 0.000 1.423 245 W HN -0.126 nan 8.180 nan 0.000 0.532 246 R N 2.562 123.208 120.500 0.243 0.000 2.428 246 R HA 0.465 4.805 4.340 0.000 0.000 0.294 246 R C -2.271 174.113 176.300 0.141 0.000 1.000 246 R CA -1.374 54.772 56.100 0.076 0.000 0.960 246 R CB 1.293 31.664 30.300 0.117 0.000 1.076 246 R HN 0.098 nan 8.270 nan 0.000 0.475 247 P HA 0.087 nan 4.420 nan 0.000 0.274 247 P C -1.228 176.097 177.300 0.043 0.000 1.256 247 P CA -0.324 62.857 63.100 0.134 0.000 0.795 247 P CB 0.642 32.358 31.700 0.026 0.000 1.038 248 A N 1.492 124.335 122.820 0.037 0.000 2.520 248 A HA 0.153 4.474 4.320 0.000 0.000 0.245 248 A C 0.194 177.753 177.584 -0.041 0.000 1.072 248 A CA 0.117 52.137 52.037 -0.029 0.000 0.761 248 A CB -0.446 18.537 19.000 -0.028 0.000 1.004 248 A HN 0.371 nan 8.150 nan 0.000 0.499 249 Q N 1.793 121.560 119.800 -0.054 0.000 2.193 249 Q HA 0.449 4.789 4.340 0.000 0.000 0.246 249 Q C -2.367 173.610 176.000 -0.038 0.000 0.959 249 Q CA -2.024 53.756 55.803 -0.038 0.000 0.904 249 Q CB 0.517 29.245 28.738 -0.016 0.000 1.238 249 Q HN 0.604 nan 8.270 nan 0.000 0.469 250 P HA -0.021 nan 4.420 nan 0.000 0.267 250 P C 0.473 177.763 177.300 -0.017 0.000 1.205 250 P CA -0.102 62.984 63.100 -0.024 0.000 0.765 250 P CB 0.722 32.411 31.700 -0.018 0.000 0.828 251 L N 3.949 125.153 121.223 -0.030 0.000 2.156 251 L HA -0.031 4.309 4.340 0.000 0.000 0.208 251 L C 0.804 177.677 176.870 0.005 0.000 1.095 251 L CA 1.226 56.049 54.840 -0.029 0.000 0.770 251 L CB -0.965 41.059 42.059 -0.058 0.000 0.914 251 L HN 0.421 nan 8.230 nan 0.000 0.439 252 K N 1.284 121.686 120.400 0.003 0.000 3.689 252 K HA -0.294 4.026 4.320 0.000 0.000 0.276 252 K C 0.318 176.931 176.600 0.021 0.000 0.932 252 K CA 0.497 56.792 56.287 0.013 0.000 0.758 252 K CB -1.672 30.841 32.500 0.022 0.000 1.500 252 K HN 0.582 nan 8.250 nan 0.000 0.448 253 N N -1.684 117.024 118.700 0.013 0.000 2.885 253 N HA -0.210 4.530 4.740 0.000 0.000 0.215 253 N C 0.058 175.584 175.510 0.027 0.000 0.893 253 N CA 1.836 54.896 53.050 0.018 0.000 1.147 253 N CB -0.663 37.836 38.487 0.021 0.000 0.967 253 N HN 0.534 nan 8.380 nan 0.000 0.601 254 R N 1.530 122.055 120.500 0.041 0.000 2.655 254 R HA -0.074 4.266 4.340 0.000 0.000 0.266 254 R C 0.741 177.073 176.300 0.054 0.000 0.981 254 R CA 0.919 57.059 56.100 0.068 0.000 1.098 254 R CB 0.147 30.513 30.300 0.110 0.000 0.928 254 R HN 0.316 nan 8.270 nan 0.000 0.425 255 Q N 2.372 122.219 119.800 0.079 0.000 2.293 255 Q HA 0.363 4.703 4.340 0.000 0.000 0.261 255 Q C -1.073 174.989 176.000 0.103 0.000 0.960 255 Q CA -0.523 55.319 55.803 0.067 0.000 0.882 255 Q CB 1.122 29.894 28.738 0.057 0.000 1.275 255 Q HN 0.483 nan 8.270 nan 0.000 0.445 256 I N 4.213 124.826 120.570 0.073 0.000 2.354 256 I HA 0.340 4.510 4.170 0.000 0.000 0.286 256 I C -0.513 175.684 176.117 0.133 0.000 1.007 256 I CA -0.644 60.725 61.300 0.114 0.000 1.167 256 I CB 1.361 39.364 38.000 0.004 0.000 1.320 256 I HN 0.396 nan 8.210 nan 0.000 0.458 257 K N 5.033 125.535 120.400 0.170 0.000 2.130 257 K HA 0.783 5.103 4.320 0.000 0.000 0.268 257 K C -0.411 176.265 176.600 0.127 0.000 0.983 257 K CA -0.574 55.778 56.287 0.108 0.000 0.893 257 K CB 2.058 34.595 32.500 0.062 0.000 1.066 257 K HN 0.653 nan 8.250 nan 0.000 0.450 258 A N 0.823 123.622 122.820 -0.036 0.000 2.337 258 A HA 0.300 4.620 4.320 0.000 0.000 0.329 258 A C 0.576 177.926 177.584 -0.390 0.000 1.146 258 A CA -0.671 51.169 52.037 -0.329 0.000 0.800 258 A CB 1.017 19.652 19.000 -0.609 0.000 1.220 258 A HN 0.768 nan 8.150 nan 0.000 0.472 259 S N 0.559 115.926 115.700 -0.555 0.000 2.575 259 S HA 0.355 4.825 4.470 0.000 0.000 0.215 259 S C 0.007 174.589 174.600 -0.029 0.000 0.966 259 S CA -0.061 57.910 58.200 -0.381 0.000 0.911 259 S CB -0.772 61.892 63.200 -0.893 0.000 0.780 259 S HN 1.039 nan 8.310 nan 0.000 0.514 260 F N -0.238 119.662 119.950 -0.083 0.000 2.588 260 F HA 0.814 5.341 4.527 0.000 0.000 0.314 260 F C -0.332 175.325 175.800 -0.239 0.000 1.069 260 F CA -1.711 56.191 58.000 -0.164 0.000 0.931 260 F CB 1.069 39.926 39.000 -0.238 0.000 1.260 260 F HN -0.145 nan 8.300 nan 0.000 0.465 261 K N 0.000 120.148 120.400 -0.420 0.000 2.780 261 K HA 0.000 4.320 4.320 0.000 0.000 0.191 261 K CA 0.000 55.981 56.287 -0.510 0.000 0.838 261 K CB 0.000 32.111 32.500 -0.649 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543