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 1rza_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 0.000 175.407 175.328 0.131 0.000 0.993 3 H CA 0.000 56.060 56.048 0.020 0.000 1.023 3 H CB 0.000 29.761 29.762 -0.003 0.000 1.292 4 H N 1.533 120.334 119.070 -0.450 0.000 2.505 4 H HA 0.188 4.714 4.556 -0.049 0.000 0.351 4 H C -0.101 175.158 175.328 -0.114 0.000 1.151 4 H CA -0.131 55.762 56.048 -0.258 0.000 1.339 4 H CB 0.176 29.792 29.762 -0.243 0.000 1.483 4 H HN 0.502 nan 8.280 nan 0.000 0.558 5 W N 2.472 123.647 121.300 -0.209 0.000 2.148 5 W HA 0.465 5.119 4.660 -0.010 0.000 0.347 5 W C -0.402 176.003 176.519 -0.191 0.000 1.288 5 W CA -0.072 57.133 57.345 -0.233 0.000 1.252 5 W CB -0.159 28.890 29.460 -0.685 0.000 1.156 5 W HN 0.646 nan 8.180 nan 0.000 0.580 6 G N 1.290 110.176 108.800 0.144 0.000 2.604 6 G HA2 0.354 4.286 3.960 -0.047 0.000 0.242 6 G HA3 0.354 4.286 3.960 -0.047 0.000 0.242 6 G C -1.873 172.956 174.900 -0.118 0.000 1.208 6 G CA -0.740 44.248 45.100 -0.186 0.000 0.912 6 G HN 0.461 nan 8.290 nan 0.000 0.502 7 Y N 0.957 121.230 120.300 -0.045 0.000 2.706 7 Y HA 0.497 5.011 4.550 -0.060 0.000 0.255 7 Y C 1.398 177.239 175.900 -0.098 0.000 1.163 7 Y CA -0.205 57.879 58.100 -0.028 0.000 1.174 7 Y CB 0.964 39.406 38.460 -0.030 0.000 1.200 7 Y HN 0.661 nan 8.280 nan 0.000 0.544 8 G N 0.103 108.901 108.800 -0.003 0.000 2.537 8 G HA2 0.183 4.115 3.960 -0.047 0.000 0.297 8 G HA3 0.183 4.115 3.960 -0.047 0.000 0.297 8 G C 0.799 175.679 174.900 -0.034 0.000 1.310 8 G CA -0.414 44.681 45.100 -0.008 0.000 1.027 8 G HN 0.142 nan 8.290 nan 0.000 0.505 9 K N -1.127 119.222 120.400 -0.085 0.000 2.148 9 K HA -0.068 4.224 4.320 -0.047 0.000 0.204 9 K C 1.859 178.268 176.600 -0.317 0.000 1.050 9 K CA 1.722 57.883 56.287 -0.210 0.000 0.942 9 K CB -0.325 31.980 32.500 -0.326 0.000 0.724 9 K HN 0.625 nan 8.250 nan 0.000 0.446 10 H N -1.107 117.927 119.070 -0.060 0.000 2.553 10 H HA 0.158 4.684 4.556 -0.049 0.000 0.265 10 H C 0.106 175.121 175.328 -0.522 0.000 0.964 10 H CA 0.734 56.631 56.048 -0.251 0.000 1.156 10 H CB 0.289 29.973 29.762 -0.129 0.000 1.411 10 H HN 0.408 nan 8.280 nan 0.000 0.558 11 N N -0.611 117.996 118.700 -0.156 0.000 2.232 11 N HA 0.094 4.806 4.740 -0.047 0.000 0.240 11 N C 0.589 176.238 175.510 0.232 0.000 1.307 11 N CA 0.144 53.192 53.050 -0.002 0.000 0.859 11 N CB -0.109 38.424 38.487 0.077 0.000 1.260 11 N HN 0.132 nan 8.380 nan 0.000 0.501 12 G N 1.315 110.197 108.800 0.136 0.000 2.653 12 G HA2 0.293 4.224 3.960 -0.047 0.000 0.265 12 G HA3 0.293 4.224 3.960 -0.047 0.000 0.265 12 G C -1.419 173.165 174.900 -0.527 0.000 1.237 12 G CA -0.999 44.071 45.100 -0.050 0.000 0.946 12 G HN -0.054 nan 8.290 nan 0.000 0.522 13 P HA -0.104 nan 4.420 nan 0.000 0.217 13 P C 1.429 178.217 177.300 -0.854 0.000 1.148 13 P CA 0.982 63.014 63.100 -1.779 0.000 0.828 13 P CB 0.241 31.128 31.700 -1.355 0.000 0.783 14 E N -1.677 118.255 120.200 -0.447 0.000 2.478 14 E HA -0.136 4.186 4.350 -0.047 0.000 0.198 14 E C 1.509 178.008 176.600 -0.168 0.000 1.046 14 E CA 0.814 57.053 56.400 -0.269 0.000 0.870 14 E CB -0.599 28.935 29.700 -0.276 0.000 0.818 14 E HN 0.538 nan 8.360 nan 0.000 0.527 15 H N -2.210 116.843 119.070 -0.029 0.000 2.740 15 H HA 0.019 4.547 4.556 -0.045 0.000 0.265 15 H C 1.161 176.601 175.328 0.187 0.000 0.978 15 H CA -0.094 56.016 56.048 0.103 0.000 1.198 15 H CB 0.223 30.057 29.762 0.119 0.000 1.467 15 H HN 0.202 nan 8.280 nan 0.000 0.511 16 W N 1.865 123.269 121.300 0.174 0.000 2.350 16 W HA -0.161 4.472 4.660 -0.045 0.000 0.289 16 W C 2.405 179.008 176.519 0.140 0.000 1.215 16 W CA 1.433 58.872 57.345 0.157 0.000 1.236 16 W CB -1.268 28.222 29.460 0.050 0.000 1.130 16 W HN 0.578 nan 8.180 nan 0.000 0.541 17 H N -0.637 118.614 119.070 0.301 0.000 2.457 17 H HA -0.068 4.460 4.556 -0.046 0.000 0.297 17 H C 1.822 177.221 175.328 0.118 0.000 1.092 17 H CA 1.946 58.101 56.048 0.178 0.000 1.309 17 H CB -0.669 29.150 29.762 0.095 0.000 1.382 17 H HN 0.041 nan 8.280 nan 0.000 0.535 18 K N 0.019 120.104 120.400 -0.525 0.000 2.097 18 K HA -0.102 4.190 4.320 -0.047 0.000 0.205 18 K C 1.186 177.672 176.600 -0.189 0.000 1.050 18 K CA 1.466 57.553 56.287 -0.332 0.000 0.938 18 K CB 0.176 32.509 32.500 -0.277 0.000 0.718 18 K HN 0.458 nan 8.250 nan 0.000 0.442 19 D N -0.851 119.425 120.400 -0.207 0.000 2.338 19 D HA 0.035 4.647 4.640 -0.047 0.000 0.208 19 D C -0.302 175.467 176.300 -0.885 0.000 0.997 19 D CA 0.684 54.368 54.000 -0.526 0.000 0.880 19 D CB 0.496 40.940 40.800 -0.593 0.000 0.980 19 D HN 0.029 nan 8.370 nan 0.000 0.509 20 F N 0.175 120.134 119.950 0.015 0.000 2.686 20 F HA 0.310 4.808 4.527 -0.048 0.000 0.365 20 F C -1.903 173.926 175.800 0.048 0.000 1.196 20 F CA -2.004 55.994 58.000 -0.003 0.000 1.198 20 F CB 1.881 40.833 39.000 -0.080 0.000 1.454 20 F HN -0.254 nan 8.300 nan 0.000 0.539 21 P HA -0.182 nan 4.420 nan 0.000 0.218 21 P C 1.995 179.378 177.300 0.139 0.000 1.146 21 P CA 1.249 64.427 63.100 0.130 0.000 0.813 21 P CB 0.372 32.115 31.700 0.071 0.000 0.778 22 I N -1.097 119.557 120.570 0.140 0.000 2.850 22 I HA -0.207 3.935 4.170 -0.047 0.000 0.266 22 I C 1.803 177.993 176.117 0.121 0.000 1.257 22 I CA 0.518 61.884 61.300 0.110 0.000 1.465 22 I CB -0.177 37.876 38.000 0.090 0.000 1.091 22 I HN -0.090 nan 8.210 nan 0.000 0.467 23 A N 0.258 123.181 122.820 0.172 0.000 2.032 23 A HA -0.216 4.076 4.320 -0.047 0.000 0.221 23 A C 1.996 179.649 177.584 0.115 0.000 1.165 23 A CA 1.433 53.576 52.037 0.178 0.000 0.645 23 A CB -0.308 18.857 19.000 0.276 0.000 0.807 23 A HN 0.440 nan 8.150 nan 0.000 0.453 24 K N -0.082 120.376 120.400 0.096 0.000 2.576 24 K HA 0.230 4.522 4.320 -0.047 0.000 0.209 24 K C 0.844 177.469 176.600 0.042 0.000 1.049 24 K CA 0.046 56.358 56.287 0.042 0.000 1.140 24 K CB 0.452 32.962 32.500 0.016 0.000 0.871 24 K HN 0.412 nan 8.250 nan 0.000 0.479 25 G N 0.717 109.551 108.800 0.058 0.000 2.683 25 G HA2 -0.053 3.879 3.960 -0.047 0.000 0.260 25 G HA3 -0.053 3.879 3.960 -0.047 0.000 0.260 25 G C 0.570 175.500 174.900 0.049 0.000 1.238 25 G CA -0.304 44.828 45.100 0.054 0.000 0.934 25 G HN 0.135 nan 8.290 nan 0.000 0.534 26 E N -0.629 119.602 120.200 0.051 0.000 2.442 26 E HA -0.020 4.302 4.350 -0.047 0.000 0.195 26 E C 1.469 178.112 176.600 0.073 0.000 1.030 26 E CA 0.341 56.772 56.400 0.051 0.000 0.869 26 E CB 0.284 30.012 29.700 0.047 0.000 0.857 26 E HN 0.660 nan 8.360 nan 0.000 0.505 27 R N 0.386 120.939 120.500 0.089 0.000 2.718 27 R HA 0.252 4.563 4.340 -0.047 0.000 0.307 27 R C -0.143 176.252 176.300 0.158 0.000 1.244 27 R CA -0.407 55.772 56.100 0.131 0.000 1.348 27 R CB 0.326 30.704 30.300 0.131 0.000 1.304 27 R HN -0.246 nan 8.270 nan 0.000 0.663 28 Q N 0.827 120.706 119.800 0.132 0.000 2.260 28 Q HA 0.392 4.703 4.340 -0.047 0.000 0.242 28 Q C -0.469 175.621 176.000 0.149 0.000 0.932 28 Q CA -0.140 55.742 55.803 0.131 0.000 0.891 28 Q CB 2.113 30.903 28.738 0.087 0.000 1.222 28 Q HN 0.349 nan 8.270 nan 0.000 0.453 29 S N 2.000 117.785 115.700 0.142 0.000 2.638 29 S HA 0.661 5.102 4.470 -0.047 0.000 0.302 29 S C -2.337 172.233 174.600 -0.051 0.000 1.096 29 S CA -1.133 57.097 58.200 0.050 0.000 0.953 29 S CB 2.029 65.265 63.200 0.061 0.000 1.107 29 S HN 0.456 nan 8.310 nan 0.000 0.503 30 P HA 0.463 nan 4.420 nan 0.000 0.279 30 P C -0.933 176.184 177.300 -0.305 0.000 1.282 30 P CA -0.390 62.368 63.100 -0.570 0.000 0.788 30 P CB 0.563 31.760 31.700 -0.838 0.000 1.139 31 V N -4.100 115.623 119.914 -0.319 0.000 3.130 31 V HA 0.573 4.665 4.120 -0.047 0.000 0.310 31 V C -0.827 175.175 176.094 -0.154 0.000 1.158 31 V CA -1.072 61.091 62.300 -0.229 0.000 1.029 31 V CB 1.503 33.101 31.823 -0.374 0.000 1.057 31 V HN 0.434 nan 8.190 nan 0.000 0.436 32 D N 0.826 121.138 120.400 -0.147 0.000 2.256 32 D HA 0.460 5.071 4.640 -0.047 0.000 0.250 32 D C -0.437 175.749 176.300 -0.189 0.000 1.093 32 D CA -0.162 53.764 54.000 -0.124 0.000 0.882 32 D CB 1.032 41.769 40.800 -0.105 0.000 1.185 32 D HN 0.656 nan 8.370 nan 0.000 0.437 33 I N 3.251 123.683 120.570 -0.230 0.000 2.291 33 I HA 0.135 4.277 4.170 -0.047 0.000 0.290 33 I C -0.170 175.746 176.117 -0.334 0.000 1.050 33 I CA -0.648 60.418 61.300 -0.390 0.000 1.245 33 I CB 1.017 38.604 38.000 -0.688 0.000 1.405 33 I HN 0.363 nan 8.210 nan 0.000 0.478 34 D N 4.878 125.132 120.400 -0.244 0.000 2.365 34 D HA 0.040 4.652 4.640 -0.047 0.000 0.237 34 D C 1.397 177.601 176.300 -0.159 0.000 1.190 34 D CA -0.287 53.629 54.000 -0.140 0.000 0.867 34 D CB 1.249 42.007 40.800 -0.071 0.000 1.050 34 D HN 0.639 nan 8.370 nan 0.000 0.491 35 T N 1.123 115.561 114.554 -0.194 0.000 2.962 35 T HA -0.153 4.168 4.350 -0.047 0.000 0.270 35 T C 1.365 175.951 174.700 -0.190 0.000 1.088 35 T CA 0.937 62.934 62.100 -0.172 0.000 1.127 35 T CB -0.257 68.537 68.868 -0.124 0.000 0.883 35 T HN 0.486 nan 8.240 nan 0.000 0.493 36 H N 0.176 119.267 119.070 0.035 0.000 2.544 36 H HA 0.208 4.736 4.556 -0.047 0.000 0.269 36 H C 1.677 177.016 175.328 0.019 0.000 0.970 36 H CA 1.090 57.157 56.048 0.032 0.000 1.219 36 H CB 0.178 29.951 29.762 0.017 0.000 1.421 36 H HN 0.404 nan 8.280 nan 0.000 0.555 37 T N 0.158 114.765 114.554 0.087 0.000 3.014 37 T HA 0.271 4.593 4.350 -0.047 0.000 0.250 37 T C 0.984 175.701 174.700 0.028 0.000 1.060 37 T CA 0.073 62.202 62.100 0.048 0.000 1.040 37 T CB 0.148 69.031 68.868 0.026 0.000 0.971 37 T HN 0.306 nan 8.240 nan 0.000 0.497 38 A N 2.114 124.947 122.820 0.021 0.000 2.511 38 A HA 0.410 4.701 4.320 -0.047 0.000 0.242 38 A C 0.412 178.029 177.584 0.055 0.000 1.069 38 A CA 0.071 52.136 52.037 0.047 0.000 0.763 38 A CB 0.211 19.279 19.000 0.113 0.000 1.001 38 A HN 0.004 nan 8.150 nan 0.000 0.498 39 K N 2.150 122.580 120.400 0.049 0.000 2.234 39 K HA 0.216 4.507 4.320 -0.047 0.000 0.277 39 K C -1.051 175.560 176.600 0.018 0.000 1.038 39 K CA -0.518 55.791 56.287 0.037 0.000 0.888 39 K CB 0.582 33.094 32.500 0.019 0.000 1.091 39 K HN 0.632 nan 8.250 nan 0.000 0.467 40 Y N 3.171 123.411 120.300 -0.101 0.000 2.526 40 Y HA 0.070 4.591 4.550 -0.047 0.000 0.330 40 Y C -0.298 175.543 175.900 -0.098 0.000 1.156 40 Y CA -0.117 57.889 58.100 -0.157 0.000 1.419 40 Y CB 0.485 38.854 38.460 -0.153 0.000 1.250 40 Y HN 0.489 nan 8.280 nan 0.000 0.540 41 D N 8.901 128.877 120.400 -0.707 0.000 2.462 41 D HA 0.277 4.889 4.640 -0.047 0.000 0.245 41 D C -2.193 173.635 176.300 -0.787 0.000 1.122 41 D CA -2.485 51.162 54.000 -0.588 0.000 0.864 41 D CB 1.784 42.429 40.800 -0.259 0.000 1.098 41 D HN 0.399 nan 8.370 nan 0.000 0.541 42 P HA -0.072 nan 4.420 nan 0.000 0.237 42 P C 0.941 178.117 177.300 -0.208 0.000 1.178 42 P CA 0.410 63.226 63.100 -0.475 0.000 0.766 42 P CB 0.332 31.894 31.700 -0.230 0.000 0.876 43 S N -1.055 114.533 115.700 -0.188 0.000 2.528 43 S HA 0.064 4.506 4.470 -0.047 0.000 0.219 43 S C 0.880 175.441 174.600 -0.065 0.000 0.985 43 S CA -0.333 57.810 58.200 -0.095 0.000 0.914 43 S CB -0.866 62.289 63.200 -0.075 0.000 0.776 43 S HN 0.027 nan 8.310 nan 0.000 0.526 44 L N 2.385 123.556 121.223 -0.088 0.000 2.380 44 L HA 0.329 4.641 4.340 -0.047 0.000 0.273 44 L C 0.281 177.165 176.870 0.023 0.000 1.138 44 L CA -0.330 54.507 54.840 -0.006 0.000 0.832 44 L CB 0.836 42.885 42.059 -0.018 0.000 1.124 44 L HN 0.192 nan 8.230 nan 0.000 0.454 45 K N 3.664 124.102 120.400 0.064 0.000 2.090 45 K HA 0.406 4.698 4.320 -0.047 0.000 0.250 45 K C -2.344 174.331 176.600 0.126 0.000 1.004 45 K CA -1.667 54.655 56.287 0.059 0.000 0.919 45 K CB 0.326 32.843 32.500 0.028 0.000 1.045 45 K HN 0.281 nan 8.250 nan 0.000 0.471 46 P HA 0.046 nan 4.420 nan 0.000 0.272 46 P C -0.540 176.794 177.300 0.058 0.000 1.223 46 P CA -0.115 63.052 63.100 0.111 0.000 0.784 46 P CB 0.471 32.197 31.700 0.043 0.000 0.923 47 L N 1.135 122.383 121.223 0.041 0.000 2.464 47 L HA 0.277 4.589 4.340 -0.047 0.000 0.264 47 L C 0.821 177.623 176.870 -0.114 0.000 1.199 47 L CA 0.274 55.045 54.840 -0.116 0.000 0.818 47 L CB 0.584 42.526 42.059 -0.196 0.000 1.102 47 L HN 0.368 nan 8.230 nan 0.000 0.473 48 S N 1.506 117.113 115.700 -0.156 0.000 2.733 48 S HA 0.468 4.910 4.470 -0.047 0.000 0.307 48 S C -0.878 173.589 174.600 -0.221 0.000 1.127 48 S CA -0.638 57.472 58.200 -0.149 0.000 1.097 48 S CB 0.966 64.101 63.200 -0.108 0.000 1.003 48 S HN 0.251 nan 8.310 nan 0.000 0.477 49 V N 5.192 124.942 119.914 -0.273 0.000 2.333 49 V HA 0.455 4.547 4.120 -0.047 0.000 0.274 49 V C -0.180 175.680 176.094 -0.391 0.000 1.028 49 V CA -0.512 61.507 62.300 -0.468 0.000 0.851 49 V CB 1.226 32.702 31.823 -0.578 0.000 1.000 49 V HN 0.888 nan 8.190 nan 0.000 0.456 50 S N 5.407 120.943 115.700 -0.273 0.000 2.516 50 S HA 0.472 4.914 4.470 -0.047 0.000 0.268 50 S C -0.332 174.331 174.600 0.106 0.000 1.251 50 S CA -0.418 57.730 58.200 -0.087 0.000 1.153 50 S CB 0.273 63.456 63.200 -0.028 0.000 1.009 50 S HN 0.640 nan 8.310 nan 0.000 0.479 51 Y N 1.777 122.059 120.300 -0.030 0.000 2.612 51 Y HA 0.135 4.658 4.550 -0.044 0.000 0.250 51 Y C 1.679 177.573 175.900 -0.010 0.000 1.175 51 Y CA -1.517 56.567 58.100 -0.028 0.000 1.205 51 Y CB -0.183 38.254 38.460 -0.038 0.000 1.201 51 Y HN 0.597 nan 8.280 nan 0.000 0.532 52 D N -0.744 119.735 120.400 0.132 0.000 2.264 52 D HA -0.156 4.456 4.640 -0.047 0.000 0.208 52 D C 0.877 177.218 176.300 0.069 0.000 0.966 52 D CA 1.024 55.069 54.000 0.075 0.000 0.864 52 D CB 0.071 40.894 40.800 0.039 0.000 0.933 52 D HN 0.310 nan 8.370 nan 0.000 0.499 53 Q N 0.251 120.097 119.800 0.077 0.000 2.220 53 Q HA 0.325 4.637 4.340 -0.047 0.000 0.205 53 Q C 0.340 176.393 176.000 0.088 0.000 0.865 53 Q CA -0.227 55.617 55.803 0.068 0.000 0.960 53 Q CB 1.032 29.803 28.738 0.054 0.000 1.097 53 Q HN 0.285 nan 8.270 nan 0.000 0.493 54 A N 1.415 124.297 122.820 0.103 0.000 2.565 54 A HA 0.116 4.408 4.320 -0.047 0.000 0.237 54 A C 0.100 177.821 177.584 0.227 0.000 1.053 54 A CA 0.691 52.816 52.037 0.146 0.000 0.755 54 A CB 0.167 19.225 19.000 0.097 0.000 0.980 54 A HN 0.082 nan 8.150 nan 0.000 0.506 55 T N 2.827 117.567 114.554 0.310 0.000 2.912 55 T HA 0.459 4.781 4.350 -0.047 0.000 0.326 55 T C 0.243 175.032 174.700 0.149 0.000 1.080 55 T CA -0.061 62.157 62.100 0.197 0.000 1.000 55 T CB 0.556 69.494 68.868 0.116 0.000 1.008 55 T HN 0.906 nan 8.240 nan 0.000 0.473 56 S N 3.080 118.739 115.700 -0.067 0.000 2.601 56 S HA 0.586 5.028 4.470 -0.047 0.000 0.271 56 S C 0.789 175.243 174.600 -0.242 0.000 1.305 56 S CA -0.871 57.004 58.200 -0.543 0.000 1.022 56 S CB 1.115 63.995 63.200 -0.532 0.000 0.940 56 S HN 0.588 nan 8.310 nan 0.000 0.525 57 L N -0.155 120.922 121.223 -0.243 0.000 2.758 57 L HA 0.492 4.803 4.340 -0.047 0.000 0.234 57 L C 0.982 177.822 176.870 -0.049 0.000 1.049 57 L CA -0.009 54.770 54.840 -0.102 0.000 0.908 57 L CB 0.310 42.327 42.059 -0.069 0.000 1.362 57 L HN 0.727 nan 8.230 nan 0.000 0.499 58 R N -0.100 120.364 120.500 -0.061 0.000 2.712 58 R HA 0.535 4.847 4.340 -0.047 0.000 0.272 58 R C -2.112 174.144 176.300 -0.074 0.000 1.032 58 R CA -0.573 55.518 56.100 -0.015 0.000 0.874 58 R CB 2.638 32.911 30.300 -0.046 0.000 1.256 58 R HN -0.020 nan 8.270 nan 0.000 0.468 59 I N 3.405 123.909 120.570 -0.110 0.000 2.545 59 I HA 0.537 4.679 4.170 -0.047 0.000 0.292 59 I C -1.830 174.200 176.117 -0.145 0.000 1.040 59 I CA -1.093 60.063 61.300 -0.239 0.000 1.068 59 I CB 1.804 39.472 38.000 -0.553 0.000 1.251 59 I HN 0.609 nan 8.210 nan 0.000 0.424 60 L N 7.566 128.736 121.223 -0.089 0.000 2.422 60 L HA 0.548 4.860 4.340 -0.047 0.000 0.264 60 L C -1.457 175.418 176.870 0.009 0.000 0.984 60 L CA -0.321 54.491 54.840 -0.046 0.000 0.819 60 L CB 1.859 43.895 42.059 -0.039 0.000 1.330 60 L HN 0.625 nan 8.230 nan 0.000 0.410 61 N N 2.582 121.281 118.700 -0.001 0.000 2.420 61 N HA 0.201 4.913 4.740 -0.047 0.000 0.249 61 N C -0.296 175.219 175.510 0.007 0.000 1.033 61 N CA -0.207 52.863 53.050 0.034 0.000 0.944 61 N CB 0.724 39.212 38.487 0.003 0.000 1.113 61 N HN 0.793 nan 8.380 nan 0.000 0.502 62 N N 3.021 121.733 118.700 0.021 0.000 2.235 62 N HA 0.169 4.881 4.740 -0.047 0.000 0.209 62 N C 1.032 176.439 175.510 -0.171 0.000 1.122 62 N CA 0.287 53.329 53.050 -0.013 0.000 0.845 62 N CB 0.130 38.655 38.487 0.064 0.000 1.004 62 N HN 0.651 nan 8.380 nan 0.000 0.499 63 G N -0.130 108.554 108.800 -0.194 0.000 2.217 63 G HA2 -0.325 3.607 3.960 -0.047 0.000 0.246 63 G HA3 -0.325 3.607 3.960 -0.047 0.000 0.246 63 G C 0.553 175.168 174.900 -0.474 0.000 0.990 63 G CA 0.562 45.434 45.100 -0.380 0.000 0.627 63 G HN 0.618 nan 8.290 nan 0.000 0.522 64 H N -0.167 118.994 119.070 0.150 0.000 3.255 64 H HA 0.716 5.282 4.556 0.017 0.000 0.256 64 H C 1.071 176.528 175.328 0.214 0.000 1.049 64 H CA 0.970 57.185 56.048 0.278 0.000 1.202 64 H CB 0.866 30.765 29.762 0.228 0.000 1.497 64 H HN 1.068 nan 8.280 nan 0.000 0.503 65 A N 0.511 123.451 122.820 0.199 0.000 2.573 65 A HA 0.517 4.809 4.320 -0.047 0.000 0.310 65 A C -1.826 175.886 177.584 0.213 0.000 1.142 65 A CA -0.827 51.298 52.037 0.147 0.000 0.620 65 A CB 0.342 19.337 19.000 -0.008 0.000 1.382 65 A HN 0.183 nan 8.150 nan 0.000 0.545 66 F N 0.204 120.248 119.950 0.156 0.000 2.507 66 F HA 0.758 5.245 4.527 -0.067 0.000 0.325 66 F C -0.538 175.273 175.800 0.018 0.000 1.116 66 F CA -0.826 57.183 58.000 0.015 0.000 0.930 66 F CB 1.235 40.174 39.000 -0.101 0.000 1.146 66 F HN 0.494 nan 8.300 nan 0.000 0.447 67 N N 2.111 120.848 118.700 0.061 0.000 2.399 67 N HA 0.580 5.292 4.740 -0.047 0.000 0.295 67 N C -1.561 173.848 175.510 -0.169 0.000 1.048 67 N CA -1.000 52.018 53.050 -0.053 0.000 0.886 67 N CB 2.603 41.067 38.487 -0.039 0.000 1.185 67 N HN 0.428 nan 8.380 nan 0.000 0.487 68 V N 2.157 121.813 119.914 -0.430 0.000 2.394 68 V HA 0.215 4.306 4.120 -0.047 0.000 0.282 68 V C -0.053 175.813 176.094 -0.380 0.000 1.031 68 V CA -0.369 61.598 62.300 -0.554 0.000 0.881 68 V CB 1.147 32.337 31.823 -1.056 0.000 0.982 68 V HN 0.666 nan 8.190 nan 0.000 0.451 69 E N 3.572 123.598 120.200 -0.291 0.000 2.212 69 E HA 0.637 4.959 4.350 -0.047 0.000 0.270 69 E C -1.440 174.985 176.600 -0.291 0.000 0.956 69 E CA -0.433 55.881 56.400 -0.144 0.000 0.825 69 E CB 2.079 31.722 29.700 -0.094 0.000 1.167 69 E HN 0.487 nan 8.360 nan 0.000 0.400 70 F N 0.431 120.371 119.950 -0.017 0.000 2.579 70 F HA 0.187 4.687 4.527 -0.046 0.000 0.324 70 F C 0.164 175.984 175.800 0.033 0.000 1.058 70 F CA -1.004 57.007 58.000 0.017 0.000 0.944 70 F CB 1.361 40.364 39.000 0.006 0.000 1.245 70 F HN 0.297 nan 8.300 nan 0.000 0.477 71 D N 1.453 121.985 120.400 0.221 0.000 2.339 71 D HA 0.083 4.695 4.640 -0.047 0.000 0.256 71 D C -0.059 176.356 176.300 0.192 0.000 1.214 71 D CA -0.073 54.023 54.000 0.159 0.000 0.877 71 D CB 0.582 41.452 40.800 0.116 0.000 1.111 71 D HN 0.551 nan 8.370 nan 0.000 0.478 72 D N 1.039 121.565 120.400 0.211 0.000 2.501 72 D HA -0.054 4.558 4.640 -0.047 0.000 0.226 72 D C 0.807 177.269 176.300 0.270 0.000 1.198 72 D CA -0.186 53.969 54.000 0.257 0.000 0.830 72 D CB -0.373 40.691 40.800 0.440 0.000 1.014 72 D HN 0.202 nan 8.370 nan 0.000 0.496 73 S N -1.050 114.762 115.700 0.187 0.000 2.561 73 S HA 0.032 4.474 4.470 -0.047 0.000 0.225 73 S C 0.696 175.371 174.600 0.124 0.000 0.977 73 S CA 0.102 58.399 58.200 0.162 0.000 0.926 73 S CB -0.062 63.206 63.200 0.114 0.000 0.769 73 S HN 0.320 nan 8.310 nan 0.000 0.533 74 Q N -0.314 119.544 119.800 0.096 0.000 2.590 74 Q HA 0.306 4.618 4.340 -0.047 0.000 0.295 74 Q C -1.924 174.088 176.000 0.019 0.000 0.973 74 Q CA -0.935 54.899 55.803 0.053 0.000 0.768 74 Q CB 0.968 29.734 28.738 0.047 0.000 1.479 74 Q HN 0.034 nan 8.270 nan 0.000 0.419 75 D N 1.549 121.946 120.400 -0.005 0.000 2.671 75 D HA 0.076 4.688 4.640 -0.047 0.000 0.228 75 D C 0.182 176.485 176.300 0.005 0.000 1.102 75 D CA 0.513 54.498 54.000 -0.026 0.000 1.044 75 D CB 0.354 41.129 40.800 -0.041 0.000 1.113 75 D HN 0.286 nan 8.370 nan 0.000 0.480 76 K N 0.265 120.679 120.400 0.024 0.000 2.121 76 K HA 0.192 4.484 4.320 -0.047 0.000 0.203 76 K C 0.708 177.344 176.600 0.059 0.000 1.041 76 K CA 0.433 56.748 56.287 0.046 0.000 0.969 76 K CB 0.515 33.056 32.500 0.068 0.000 0.799 76 K HN 0.138 nan 8.250 nan 0.000 0.456 77 A N 1.764 124.612 122.820 0.048 0.000 2.310 77 A HA 0.499 4.791 4.320 -0.047 0.000 0.304 77 A C -0.600 177.081 177.584 0.162 0.000 1.231 77 A CA -0.656 51.443 52.037 0.103 0.000 0.799 77 A CB 0.634 19.541 19.000 -0.155 0.000 1.162 77 A HN 0.054 nan 8.150 nan 0.000 0.486 78 V N 0.638 120.677 119.914 0.209 0.000 3.040 78 V HA 0.909 5.001 4.120 -0.047 0.000 0.312 78 V C -1.027 175.102 176.094 0.058 0.000 1.115 78 V CA -1.017 61.362 62.300 0.131 0.000 0.998 78 V CB 1.696 33.529 31.823 0.017 0.000 1.042 78 V HN 0.987 nan 8.190 nan 0.000 0.433 79 L N 2.937 124.139 121.223 -0.034 0.000 2.365 79 L HA 0.918 5.230 4.340 -0.047 0.000 0.273 79 L C -0.382 176.396 176.870 -0.153 0.000 1.000 79 L CA 0.017 54.714 54.840 -0.239 0.000 0.819 79 L CB 1.553 43.246 42.059 -0.610 0.000 1.284 79 L HN 1.140 nan 8.230 nan 0.000 0.418 80 K N 3.011 123.309 120.400 -0.169 0.000 2.507 80 K HA 0.917 5.209 4.320 -0.047 0.000 0.284 80 K C -0.136 176.384 176.600 -0.134 0.000 1.038 80 K CA -0.506 55.719 56.287 -0.103 0.000 0.903 80 K CB 0.922 33.395 32.500 -0.044 0.000 1.531 80 K HN 1.098 nan 8.250 nan 0.000 0.430 81 G N -0.421 108.325 108.800 -0.091 0.000 2.593 81 G HA2 0.168 4.100 3.960 -0.047 0.000 0.237 81 G HA3 0.168 4.100 3.960 -0.047 0.000 0.237 81 G C 0.610 175.444 174.900 -0.110 0.000 1.312 81 G CA 0.500 45.552 45.100 -0.080 0.000 0.896 81 G HN 1.904 nan 8.290 nan 0.000 0.574 82 G N -0.845 107.917 108.800 -0.063 0.000 2.574 82 G HA2 -0.010 3.922 3.960 -0.047 0.000 0.286 82 G HA3 -0.010 3.922 3.960 -0.047 0.000 0.286 82 G C -0.555 174.343 174.900 -0.004 0.000 1.212 82 G CA 1.543 46.611 45.100 -0.053 0.000 0.979 82 G HN 1.583 nan 8.290 nan 0.000 0.557 83 P HA 0.299 nan 4.420 nan 0.000 0.262 83 P C 0.557 177.822 177.300 -0.059 0.000 1.304 83 P CA 0.158 63.250 63.100 -0.013 0.000 0.859 83 P CB -0.033 31.672 31.700 0.009 0.000 1.310 84 L N 0.330 121.488 121.223 -0.108 0.000 2.379 84 L HA 0.394 4.706 4.340 -0.047 0.000 0.269 84 L C 0.250 177.134 176.870 0.024 0.000 1.084 84 L CA -0.538 54.255 54.840 -0.078 0.000 0.802 84 L CB 0.579 42.500 42.059 -0.230 0.000 1.175 84 L HN -0.224 nan 8.230 nan 0.000 0.448 85 D N 1.847 122.310 120.400 0.105 0.000 2.308 85 D HA 0.565 5.177 4.640 -0.047 0.000 0.242 85 D C 0.349 176.712 176.300 0.106 0.000 1.059 85 D CA 0.240 54.285 54.000 0.075 0.000 0.830 85 D CB 1.938 42.768 40.800 0.049 0.000 1.161 85 D HN 0.779 nan 8.370 nan 0.000 0.494 86 G N 1.772 110.596 108.800 0.040 0.000 2.710 86 G HA2 -0.131 3.801 3.960 -0.047 0.000 0.668 86 G HA3 -0.131 3.801 3.960 -0.047 0.000 0.668 86 G C -0.571 174.351 174.900 0.036 0.000 1.320 86 G CA -0.889 44.198 45.100 -0.022 0.000 0.860 86 G HN 0.461 nan 8.290 nan 0.000 0.538 87 T N 0.686 115.188 114.554 -0.086 0.000 2.824 87 T HA 0.627 4.949 4.350 -0.047 0.000 0.280 87 T C -1.017 173.568 174.700 -0.191 0.000 0.995 87 T CA 0.009 62.073 62.100 -0.060 0.000 1.009 87 T CB 1.266 70.065 68.868 -0.115 0.000 0.955 87 T HN 0.502 nan 8.240 nan 0.000 0.452 88 Y N 1.697 121.892 120.300 -0.175 0.000 2.331 88 Y HA 0.453 4.974 4.550 -0.048 0.000 0.334 88 Y C 0.766 176.561 175.900 -0.174 0.000 0.960 88 Y CA -1.050 56.940 58.100 -0.184 0.000 1.130 88 Y CB 1.264 39.646 38.460 -0.130 0.000 1.164 88 Y HN 0.349 nan 8.280 nan 0.000 0.458 89 R N 2.723 123.045 120.500 -0.296 0.000 2.349 89 R HA 0.381 4.693 4.340 -0.047 0.000 0.299 89 R C -0.886 175.334 176.300 -0.133 0.000 1.027 89 R CA -1.121 54.808 56.100 -0.285 0.000 0.958 89 R CB 1.279 31.208 30.300 -0.618 0.000 1.047 89 R HN 0.551 nan 8.270 nan 0.000 0.468 90 L N 3.864 125.051 121.223 -0.061 0.000 2.410 90 L HA 0.096 4.408 4.340 -0.047 0.000 0.273 90 L C 0.590 177.400 176.870 -0.099 0.000 1.152 90 L CA 0.793 55.439 54.840 -0.324 0.000 0.855 90 L CB 0.584 42.304 42.059 -0.564 0.000 1.129 90 L HN 0.804 nan 8.230 nan 0.000 0.463 91 I N 2.170 122.740 120.570 0.000 0.000 3.565 91 I HA 0.201 4.343 4.170 -0.047 0.000 0.287 91 I C -0.310 175.899 176.117 0.153 0.000 1.193 91 I CA 0.039 61.438 61.300 0.165 0.000 1.402 91 I CB 0.294 38.446 38.000 0.253 0.000 1.284 91 I HN 0.890 nan 8.210 nan 0.000 0.454 92 Q N 0.370 120.230 119.800 0.100 0.000 2.633 92 Q HA 0.400 4.712 4.340 -0.047 0.000 0.289 92 Q C -1.226 174.872 176.000 0.163 0.000 0.940 92 Q CA -0.812 55.086 55.803 0.158 0.000 0.785 92 Q CB 1.403 30.170 28.738 0.049 0.000 1.467 92 Q HN 0.182 nan 8.270 nan 0.000 0.401 93 F N -1.259 118.773 119.950 0.137 0.000 2.593 93 F HA 0.937 5.440 4.527 -0.040 0.000 0.320 93 F C -0.712 175.047 175.800 -0.069 0.000 1.060 93 F CA -0.619 57.352 58.000 -0.049 0.000 0.940 93 F CB 1.975 40.908 39.000 -0.112 0.000 1.268 93 F HN 0.868 nan 8.300 nan 0.000 0.475 94 H N -0.779 118.325 119.070 0.057 0.000 2.967 94 H HA 0.568 5.099 4.556 -0.042 0.000 0.318 94 H C -2.350 172.784 175.328 -0.324 0.000 1.375 94 H CA -1.128 54.812 56.048 -0.180 0.000 1.132 94 H CB 1.463 31.132 29.762 -0.154 0.000 1.848 94 H HN 0.668 nan 8.280 nan 0.000 0.524 95 F N -0.079 119.769 119.950 -0.170 0.000 2.618 95 F HA 0.509 5.003 4.527 -0.054 0.000 0.332 95 F C 0.255 176.033 175.800 -0.036 0.000 1.061 95 F CA -0.624 57.377 58.000 0.002 0.000 0.974 95 F CB 1.737 40.849 39.000 0.186 0.000 1.310 95 F HN 0.423 nan 8.300 nan 0.000 0.491 96 H N -0.123 119.266 119.070 0.532 0.000 2.600 96 H HA 0.361 4.892 4.556 -0.042 0.000 0.357 96 H C -1.502 174.143 175.328 0.527 0.000 1.106 96 H CA -0.874 55.371 56.048 0.329 0.000 1.193 96 H CB 2.106 32.027 29.762 0.264 0.000 1.594 96 H HN 0.795 nan 8.280 nan 0.000 0.526 97 W N 1.504 123.052 121.300 0.414 0.000 3.042 97 W HA 0.682 5.302 4.660 -0.066 0.000 0.342 97 W C -0.902 175.841 176.519 0.373 0.000 1.240 97 W CA -1.317 56.242 57.345 0.357 0.000 1.166 97 W CB 0.527 30.224 29.460 0.395 0.000 1.469 97 W HN 0.701 nan 8.180 nan 0.000 0.579 98 G N -0.259 108.842 108.800 0.501 0.000 2.667 98 G HA2 0.438 4.370 3.960 -0.047 0.000 0.310 98 G HA3 0.438 4.370 3.960 -0.047 0.000 0.310 98 G C 0.163 175.295 174.900 0.388 0.000 1.259 98 G CA -0.452 44.894 45.100 0.410 0.000 1.019 98 G HN 0.927 nan 8.290 nan 0.000 0.496 99 S N -1.410 114.473 115.700 0.306 0.000 2.527 99 S HA 0.278 4.720 4.470 -0.047 0.000 0.222 99 S C 0.635 175.345 174.600 0.182 0.000 0.985 99 S CA 0.128 58.469 58.200 0.236 0.000 0.921 99 S CB -0.303 63.013 63.200 0.193 0.000 0.772 99 S HN 0.313 nan 8.310 nan 0.000 0.529 100 L N 0.584 121.908 121.223 0.169 0.000 2.376 100 L HA 0.489 4.800 4.340 -0.047 0.000 0.258 100 L C -0.150 176.778 176.870 0.096 0.000 1.013 100 L CA -0.899 54.009 54.840 0.113 0.000 0.822 100 L CB 1.551 43.665 42.059 0.093 0.000 1.388 100 L HN -0.201 nan 8.230 nan 0.000 0.413 101 D N 1.121 121.556 120.400 0.059 0.000 2.310 101 D HA -0.065 4.547 4.640 -0.047 0.000 0.212 101 D C 1.636 177.945 176.300 0.015 0.000 0.965 101 D CA 1.143 55.168 54.000 0.041 0.000 0.879 101 D CB 0.125 40.938 40.800 0.021 0.000 0.921 101 D HN 0.800 nan 8.370 nan 0.000 0.510 102 G N 0.050 108.851 108.800 0.002 0.000 3.181 102 G HA2 0.036 3.968 3.960 -0.047 0.000 0.219 102 G HA3 0.036 3.968 3.960 -0.047 0.000 0.219 102 G C 0.412 175.264 174.900 -0.080 0.000 1.182 102 G CA -0.112 44.961 45.100 -0.045 0.000 0.791 102 G HN 0.334 nan 8.290 nan 0.000 0.537 103 Q N -3.246 116.517 119.800 -0.062 0.000 2.590 103 Q HA 0.605 4.917 4.340 -0.047 0.000 0.295 103 Q C 0.110 175.995 176.000 -0.191 0.000 0.973 103 Q CA -0.470 55.210 55.803 -0.206 0.000 0.768 103 Q CB 1.410 30.063 28.738 -0.141 0.000 1.479 103 Q HN 0.406 nan 8.270 nan 0.000 0.419 104 G N 0.566 109.024 108.800 -0.571 0.000 3.345 104 G HA2 -0.166 3.766 3.960 -0.047 0.000 0.199 104 G HA3 -0.166 3.766 3.960 -0.047 0.000 0.199 104 G C 0.064 174.839 174.900 -0.209 0.000 1.057 104 G CA 0.079 45.013 45.100 -0.276 0.000 0.865 104 G HN 1.168 nan 8.290 nan 0.000 0.449 105 S N 0.572 116.196 115.700 -0.127 0.000 2.593 105 S HA 0.577 5.019 4.470 -0.047 0.000 0.269 105 S C 0.836 175.429 174.600 -0.012 0.000 1.334 105 S CA 0.689 58.968 58.200 0.132 0.000 1.015 105 S CB 2.052 65.485 63.200 0.388 0.000 0.912 105 S HN 0.404 nan 8.310 nan 0.000 0.541 106 E N 0.637 120.927 120.200 0.150 0.000 2.065 106 E HA 0.039 4.361 4.350 -0.047 0.000 0.191 106 E C -0.132 176.436 176.600 -0.053 0.000 0.960 106 E CA 0.430 56.859 56.400 0.049 0.000 0.824 106 E CB -0.190 29.495 29.700 -0.025 0.000 0.793 106 E HN 0.776 nan 8.360 nan 0.000 0.459 107 H N 0.702 119.881 119.070 0.182 0.000 2.690 107 H HA 0.128 4.656 4.556 -0.047 0.000 0.365 107 H C 0.119 175.599 175.328 0.253 0.000 1.142 107 H CA 0.431 56.593 56.048 0.189 0.000 1.417 107 H CB 0.886 30.798 29.762 0.250 0.000 1.446 107 H HN 0.045 nan 8.280 nan 0.000 0.599 108 T N -1.065 113.595 114.554 0.177 0.000 2.916 108 T HA 0.633 4.955 4.350 -0.047 0.000 0.292 108 T C -0.797 173.870 174.700 -0.055 0.000 1.055 108 T CA -1.019 61.080 62.100 -0.001 0.000 1.009 108 T CB 1.257 70.077 68.868 -0.080 0.000 1.118 108 T HN 0.279 nan 8.240 nan 0.000 0.497 109 V N 2.294 122.122 119.914 -0.143 0.000 2.376 109 V HA 0.363 4.455 4.120 -0.047 0.000 0.287 109 V C -0.542 175.468 176.094 -0.140 0.000 1.015 109 V CA -0.645 61.554 62.300 -0.168 0.000 0.834 109 V CB 0.807 32.570 31.823 -0.100 0.000 1.001 109 V HN 1.108 nan 8.190 nan 0.000 0.428 110 D N 4.557 124.875 120.400 -0.136 0.000 2.708 110 D HA -0.181 4.431 4.640 -0.047 0.000 0.236 110 D C 1.040 177.291 176.300 -0.081 0.000 1.146 110 D CA 0.997 54.950 54.000 -0.078 0.000 0.662 110 D CB -0.491 40.287 40.800 -0.037 0.000 1.059 110 D HN 0.842 nan 8.370 nan 0.000 0.428 111 K N -2.803 117.539 120.400 -0.098 0.000 3.529 111 K HA -0.262 4.030 4.320 -0.047 0.000 0.313 111 K C 0.541 177.059 176.600 -0.138 0.000 1.316 111 K CA 1.150 57.377 56.287 -0.099 0.000 0.988 111 K CB -1.230 31.227 32.500 -0.073 0.000 1.252 111 K HN 0.525 nan 8.250 nan 0.000 0.438 112 K N 2.291 122.582 120.400 -0.181 0.000 2.322 112 K HA 0.144 4.436 4.320 -0.047 0.000 0.283 112 K C -0.290 176.098 176.600 -0.353 0.000 1.042 112 K CA 0.077 56.194 56.287 -0.284 0.000 0.958 112 K CB 0.557 32.846 32.500 -0.351 0.000 0.984 112 K HN -0.004 nan 8.250 nan 0.000 0.473 113 K N 3.171 123.359 120.400 -0.353 0.000 2.138 113 K HA 0.216 4.508 4.320 -0.047 0.000 0.263 113 K C -0.870 175.493 176.600 -0.396 0.000 0.965 113 K CA -0.613 55.486 56.287 -0.313 0.000 0.868 113 K CB 0.965 33.290 32.500 -0.292 0.000 1.083 113 K HN 0.385 nan 8.250 nan 0.000 0.443 114 Y N -0.272 119.921 120.300 -0.178 0.000 2.545 114 Y HA 0.231 4.752 4.550 -0.048 0.000 0.324 114 Y C 1.298 177.189 175.900 -0.015 0.000 1.220 114 Y CA -0.209 57.844 58.100 -0.078 0.000 1.290 114 Y CB 1.194 39.650 38.460 -0.008 0.000 1.355 114 Y HN 0.731 nan 8.280 nan 0.000 0.516 115 A N 0.637 123.591 122.820 0.223 0.000 2.014 115 A HA 0.399 4.691 4.320 -0.047 0.000 0.218 115 A C 0.714 178.443 177.584 0.242 0.000 1.163 115 A CA 1.557 53.691 52.037 0.162 0.000 0.652 115 A CB -0.512 18.561 19.000 0.122 0.000 0.808 115 A HN 0.729 nan 8.150 nan 0.000 0.449 116 A N -1.651 121.362 122.820 0.321 0.000 2.564 116 A HA 0.664 4.956 4.320 -0.047 0.000 0.291 116 A C -1.071 176.780 177.584 0.444 0.000 1.102 116 A CA -0.281 52.013 52.037 0.428 0.000 0.660 116 A CB 0.745 20.045 19.000 0.501 0.000 1.283 116 A HN 0.201 nan 8.150 nan 0.000 0.430 117 E N 0.109 120.583 120.200 0.456 0.000 2.278 117 E HA 0.495 4.817 4.350 -0.047 0.000 0.272 117 E C -1.939 174.738 176.600 0.130 0.000 0.890 117 E CA -0.657 55.913 56.400 0.284 0.000 0.770 117 E CB 1.712 31.559 29.700 0.244 0.000 1.212 117 E HN 0.737 nan 8.360 nan 0.000 0.415 118 L N 4.660 125.885 121.223 0.003 0.000 2.312 118 L HA 0.397 4.709 4.340 -0.047 0.000 0.281 118 L C -1.403 175.344 176.870 -0.206 0.000 1.070 118 L CA 0.009 54.636 54.840 -0.355 0.000 0.805 118 L CB 0.824 42.672 42.059 -0.351 0.000 1.174 118 L HN 0.619 nan 8.230 nan 0.000 0.434 119 H N 5.512 124.406 119.070 -0.294 0.000 2.587 119 H HA 0.453 4.980 4.556 -0.048 0.000 0.325 119 H C -1.004 174.191 175.328 -0.221 0.000 1.012 119 H CA -0.871 55.064 56.048 -0.188 0.000 1.213 119 H CB 1.283 30.967 29.762 -0.131 0.000 1.431 119 H HN 0.501 nan 8.280 nan 0.000 0.492 120 L N 4.581 125.832 121.223 0.047 0.000 2.255 120 L HA 0.253 4.565 4.340 -0.047 0.000 0.289 120 L C -0.362 176.492 176.870 -0.028 0.000 1.046 120 L CA -0.684 54.167 54.840 0.018 0.000 0.816 120 L CB 0.939 43.052 42.059 0.089 0.000 1.197 120 L HN 0.360 nan 8.230 nan 0.000 0.427 121 V N 2.885 122.754 119.914 -0.075 0.000 2.432 121 V HA 0.342 4.434 4.120 -0.047 0.000 0.275 121 V C -0.403 175.632 176.094 -0.099 0.000 1.043 121 V CA -0.583 61.726 62.300 0.015 0.000 0.925 121 V CB 0.844 32.763 31.823 0.161 0.000 0.985 121 V HN 0.629 nan 8.190 nan 0.000 0.466 122 H N 3.269 122.434 119.070 0.158 0.000 2.690 122 H HA 0.650 5.179 4.556 -0.044 0.000 0.368 122 H C -0.734 174.832 175.328 0.397 0.000 1.150 122 H CA -0.763 55.407 56.048 0.203 0.000 1.174 122 H CB 1.535 31.365 29.762 0.113 0.000 1.684 122 H HN 0.784 nan 8.280 nan 0.000 0.538 123 W N 0.988 122.522 121.300 0.390 0.000 2.761 123 W HA 0.433 5.065 4.660 -0.048 0.000 0.340 123 W C -0.702 175.843 176.519 0.044 0.000 1.072 123 W CA -0.910 56.603 57.345 0.279 0.000 1.215 123 W CB 1.008 30.640 29.460 0.286 0.000 1.420 123 W HN 0.457 nan 8.180 nan 0.000 0.519 124 N N 3.091 121.803 118.700 0.020 0.000 2.427 124 N HA 0.003 4.715 4.740 -0.047 0.000 0.269 124 N C 0.613 176.014 175.510 -0.182 0.000 1.235 124 N CA 0.533 53.231 53.050 -0.587 0.000 0.934 124 N CB 0.817 38.995 38.487 -0.514 0.000 1.121 124 N HN 0.535 nan 8.380 nan 0.000 0.480 128 Y N 1.917 122.267 120.300 0.084 0.000 2.490 128 Y HA 0.320 4.842 4.550 -0.047 0.000 0.281 128 Y C 1.934 177.895 175.900 0.101 0.000 1.174 128 Y CA 0.829 58.975 58.100 0.078 0.000 1.295 128 Y CB 0.565 39.048 38.460 0.039 0.000 1.062 128 Y HN 0.484 nan 8.280 nan 0.000 0.522 129 G N 0.568 109.560 108.800 0.319 0.000 2.507 129 G HA2 -0.376 3.556 3.960 -0.047 0.000 0.240 129 G HA3 -0.376 3.556 3.960 -0.047 0.000 0.240 129 G C -0.027 174.926 174.900 0.088 0.000 1.119 129 G CA 0.895 46.145 45.100 0.249 0.000 0.664 129 G HN 0.541 nan 8.290 nan 0.000 0.516 130 D N -2.232 118.021 120.400 -0.246 0.000 2.615 130 D HA 0.567 5.179 4.640 -0.047 0.000 0.267 130 D C 0.573 176.311 176.300 -0.936 0.000 1.236 130 D CA -0.325 53.221 54.000 -0.755 0.000 0.839 130 D CB -0.000 40.608 40.800 -0.320 0.000 1.380 130 D HN 0.215 nan 8.370 nan 0.000 0.433 131 F N 1.011 120.210 119.950 -1.253 0.000 2.095 131 F HA 0.046 4.547 4.527 -0.043 0.000 0.298 131 F C 2.206 177.780 175.800 -0.376 0.000 1.104 131 F CA 2.536 60.021 58.000 -0.858 0.000 1.232 131 F CB -0.485 38.107 39.000 -0.681 0.000 0.987 131 F HN 0.529 nan 8.300 nan 0.000 0.475 132 G N 0.235 108.882 108.800 -0.256 0.000 2.442 132 G HA2 -0.234 3.698 3.960 -0.047 0.000 0.219 132 G HA3 -0.234 3.698 3.960 -0.047 0.000 0.219 132 G C 1.742 176.487 174.900 -0.259 0.000 1.141 132 G CA 0.772 45.746 45.100 -0.210 0.000 0.763 132 G HN 0.204 nan 8.290 nan 0.000 0.554 133 K N 0.728 120.984 120.400 -0.239 0.000 2.137 133 K HA 0.224 4.516 4.320 -0.047 0.000 0.202 133 K C 2.874 179.295 176.600 -0.299 0.000 1.052 133 K CA 0.950 57.120 56.287 -0.196 0.000 0.961 133 K CB -0.731 31.718 32.500 -0.085 0.000 0.741 133 K HN 0.231 nan 8.250 nan 0.000 0.452 134 A N 1.697 124.346 122.820 -0.284 0.000 1.908 134 A HA -0.143 4.149 4.320 -0.047 0.000 0.218 134 A C 2.284 179.632 177.584 -0.394 0.000 1.181 134 A CA 2.060 53.928 52.037 -0.281 0.000 0.627 134 A CB -0.915 18.085 19.000 0.000 0.000 0.818 134 A HN 0.156 nan 8.150 nan 0.000 0.445 135 V N -3.066 116.556 119.914 -0.487 0.000 2.867 135 V HA -0.152 3.940 4.120 -0.047 0.000 0.260 135 V C 1.544 177.474 176.094 -0.273 0.000 1.099 135 V CA 1.876 63.938 62.300 -0.397 0.000 1.122 135 V CB -0.775 30.775 31.823 -0.456 0.000 0.708 135 V HN 0.483 nan 8.190 nan 0.000 0.490 136 Q N 0.358 119.988 119.800 -0.284 0.000 2.322 136 Q HA 0.265 4.577 4.340 -0.047 0.000 0.203 136 Q C 0.075 175.927 176.000 -0.247 0.000 0.923 136 Q CA 0.368 56.038 55.803 -0.222 0.000 0.949 136 Q CB 0.299 28.920 28.738 -0.195 0.000 1.039 136 Q HN 0.731 nan 8.270 nan 0.000 0.496 137 Q N -0.073 119.537 119.800 -0.317 0.000 2.375 137 Q HA 0.277 4.589 4.340 -0.047 0.000 0.271 137 Q C -1.844 174.063 176.000 -0.154 0.000 1.074 137 Q CA -1.952 53.661 55.803 -0.317 0.000 0.808 137 Q CB 1.824 30.124 28.738 -0.730 0.000 1.327 137 Q HN -0.105 nan 8.270 nan 0.000 0.441 138 P HA -0.143 nan 4.420 nan 0.000 0.220 138 P C 0.187 177.507 177.300 0.034 0.000 1.148 138 P CA 1.407 64.504 63.100 -0.007 0.000 0.803 138 P CB 0.339 32.047 31.700 0.015 0.000 0.782 139 D N -1.502 118.950 120.400 0.086 0.000 2.643 139 D HA 0.158 4.770 4.640 -0.047 0.000 0.244 139 D C 1.564 178.037 176.300 0.289 0.000 1.257 139 D CA -0.470 53.641 54.000 0.184 0.000 0.831 139 D CB -0.925 40.005 40.800 0.217 0.000 1.043 139 D HN 0.039 nan 8.370 nan 0.000 0.488 140 G N 0.170 109.053 108.800 0.140 0.000 2.430 140 G HA2 0.119 4.051 3.960 -0.047 0.000 0.216 140 G HA3 0.119 4.051 3.960 -0.047 0.000 0.216 140 G C 0.631 175.699 174.900 0.280 0.000 1.146 140 G CA 0.264 45.450 45.100 0.144 0.000 0.793 140 G HN 0.282 nan 8.290 nan 0.000 0.537 141 L N -0.313 121.052 121.223 0.236 0.000 2.323 141 L HA 0.745 5.057 4.340 -0.047 0.000 0.265 141 L C -0.671 176.263 176.870 0.106 0.000 1.012 141 L CA -1.158 53.844 54.840 0.269 0.000 0.820 141 L CB 2.421 44.525 42.059 0.075 0.000 1.334 141 L HN 0.039 nan 8.230 nan 0.000 0.427 142 A N 1.777 124.602 122.820 0.007 0.000 2.353 142 A HA 0.732 5.024 4.320 -0.047 0.000 0.299 142 A C -1.076 176.367 177.584 -0.235 0.000 1.089 142 A CA -0.435 51.383 52.037 -0.365 0.000 0.736 142 A CB 1.510 20.025 19.000 -0.808 0.000 1.195 142 A HN 0.332 nan 8.150 nan 0.000 0.447 143 V N 3.213 122.831 119.914 -0.493 0.000 2.417 143 V HA 0.402 4.494 4.120 -0.047 0.000 0.291 143 V C -0.472 175.446 176.094 -0.292 0.000 1.024 143 V CA -0.566 61.447 62.300 -0.479 0.000 0.861 143 V CB 1.428 32.579 31.823 -1.120 0.000 0.985 143 V HN 0.808 nan 8.190 nan 0.000 0.436 144 L N 4.810 126.005 121.223 -0.046 0.000 2.265 144 L HA 0.783 5.095 4.340 -0.047 0.000 0.288 144 L C 0.573 177.512 176.870 0.115 0.000 1.058 144 L CA 0.462 55.305 54.840 0.005 0.000 0.809 144 L CB 0.856 42.941 42.059 0.044 0.000 1.179 144 L HN 0.739 nan 8.230 nan 0.000 0.429 145 G N 6.238 115.145 108.800 0.178 0.000 2.379 145 G HA2 0.650 4.582 3.960 -0.047 0.000 0.327 145 G HA3 0.650 4.582 3.960 -0.047 0.000 0.327 145 G C -0.962 173.900 174.900 -0.062 0.000 1.145 145 G CA -0.440 44.805 45.100 0.242 0.000 0.905 145 G HN 0.577 nan 8.290 nan 0.000 0.466 146 I N 1.325 121.829 120.570 -0.111 0.000 2.498 146 I HA 0.350 4.492 4.170 -0.047 0.000 0.290 146 I C -0.863 175.145 176.117 -0.181 0.000 1.032 146 I CA -0.668 60.531 61.300 -0.168 0.000 1.073 146 I CB 2.199 40.173 38.000 -0.043 0.000 1.251 146 I HN 0.236 nan 8.210 nan 0.000 0.426 147 F N 5.548 125.469 119.950 -0.049 0.000 2.371 147 F HA 0.470 4.968 4.527 -0.048 0.000 0.329 147 F C -0.082 175.663 175.800 -0.093 0.000 1.107 147 F CA -0.533 57.362 58.000 -0.175 0.000 1.137 147 F CB 0.850 39.375 39.000 -0.791 0.000 1.214 147 F HN 0.138 nan 8.300 nan 0.000 0.536 148 L N 2.872 124.240 121.223 0.241 0.000 2.333 148 L HA 0.436 4.748 4.340 -0.047 0.000 0.280 148 L C -0.382 176.633 176.870 0.242 0.000 1.004 148 L CA -0.635 54.329 54.840 0.208 0.000 0.820 148 L CB 1.651 43.849 42.059 0.231 0.000 1.247 148 L HN 0.582 nan 8.230 nan 0.000 0.416 149 K N 2.074 122.599 120.400 0.207 0.000 2.221 149 K HA 0.809 5.101 4.320 -0.047 0.000 0.243 149 K C -1.113 175.550 176.600 0.105 0.000 0.968 149 K CA -0.939 55.482 56.287 0.224 0.000 0.846 149 K CB 1.989 34.639 32.500 0.251 0.000 1.141 149 K HN 0.160 nan 8.250 nan 0.000 0.434 150 V N 1.506 121.461 119.914 0.069 0.000 2.498 150 V HA 0.496 4.587 4.120 -0.047 0.000 0.279 150 V C 0.539 176.646 176.094 0.022 0.000 1.048 150 V CA 0.617 62.930 62.300 0.021 0.000 0.967 150 V CB 0.478 32.303 31.823 0.003 0.000 0.988 150 V HN 1.119 nan 8.190 nan 0.000 0.473 151 G N 3.438 112.244 108.800 0.011 0.000 3.074 151 G HA2 0.190 4.122 3.960 -0.047 0.000 0.127 151 G HA3 0.190 4.122 3.960 -0.047 0.000 0.127 151 G C -0.247 174.655 174.900 0.004 0.000 1.216 151 G CA -0.132 44.976 45.100 0.012 0.000 1.390 151 G HN 0.539 nan 8.290 nan 0.000 0.676 152 S N 0.905 116.611 115.700 0.010 0.000 2.576 152 S HA 0.598 5.039 4.470 -0.047 0.000 0.276 152 S C 0.698 175.300 174.600 0.004 0.000 1.339 152 S CA 0.222 58.426 58.200 0.007 0.000 1.039 152 S CB 1.202 64.410 63.200 0.013 0.000 0.902 152 S HN 1.143 nan 8.310 nan 0.000 0.516 153 A N 2.099 124.919 122.820 0.000 0.000 2.445 153 A HA 0.395 4.687 4.320 -0.047 0.000 0.242 153 A C 0.158 177.753 177.584 0.018 0.000 1.075 153 A CA -0.121 51.916 52.037 -0.001 0.000 0.777 153 A CB 0.055 19.056 19.000 0.001 0.000 1.013 153 A HN 0.596 nan 8.150 nan 0.000 0.493 154 K N 2.819 123.236 120.400 0.027 0.000 2.347 154 K HA 0.453 4.745 4.320 -0.047 0.000 0.262 154 K C -2.271 174.372 176.600 0.072 0.000 1.052 154 K CA -2.126 54.194 56.287 0.055 0.000 0.946 154 K CB 1.124 33.670 32.500 0.076 0.000 1.220 154 K HN 0.286 nan 8.250 nan 0.000 0.450 155 P HA -0.161 nan 4.420 nan 0.000 0.216 155 P C 0.947 178.312 177.300 0.109 0.000 1.157 155 P CA 1.406 64.548 63.100 0.070 0.000 0.880 155 P CB 0.207 31.936 31.700 0.049 0.000 0.791 156 G N -0.848 108.023 108.800 0.119 0.000 2.498 156 G HA2 -0.197 3.735 3.960 -0.047 0.000 0.219 156 G HA3 -0.197 3.735 3.960 -0.047 0.000 0.219 156 G C 1.308 176.415 174.900 0.345 0.000 1.119 156 G CA 0.227 45.427 45.100 0.166 0.000 0.766 156 G HN 0.240 nan 8.290 nan 0.000 0.552 157 L N -0.274 121.125 121.223 0.294 0.000 2.477 157 L HA 0.297 4.609 4.340 -0.047 0.000 0.220 157 L C 2.494 179.532 176.870 0.279 0.000 1.106 157 L CA 1.021 56.070 54.840 0.348 0.000 0.851 157 L CB -0.033 42.168 42.059 0.237 0.000 0.994 157 L HN 0.185 nan 8.230 nan 0.000 0.462 158 Q N 0.257 120.184 119.800 0.211 0.000 2.135 158 Q HA -0.252 4.060 4.340 -0.047 0.000 0.204 158 Q C 2.142 178.252 176.000 0.184 0.000 0.981 158 Q CA 1.933 57.826 55.803 0.151 0.000 0.856 158 Q CB -0.082 28.718 28.738 0.103 0.000 0.902 158 Q HN 0.443 nan 8.270 nan 0.000 0.425 159 K N -1.205 119.368 120.400 0.288 0.000 2.152 159 K HA -0.110 4.182 4.320 -0.047 0.000 0.206 159 K C 1.859 178.653 176.600 0.324 0.000 1.048 159 K CA 1.274 57.762 56.287 0.335 0.000 0.933 159 K CB 0.008 32.785 32.500 0.461 0.000 0.721 159 K HN 0.075 nan 8.250 nan 0.000 0.447 160 V N 0.235 120.294 119.914 0.242 0.000 2.323 160 V HA -0.203 3.889 4.120 -0.047 0.000 0.244 160 V C 2.138 178.144 176.094 -0.146 0.000 1.041 160 V CA 1.335 63.600 62.300 -0.057 0.000 1.025 160 V CB -0.209 31.639 31.823 0.041 0.000 0.656 160 V HN 0.068 nan 8.190 nan 0.000 0.451 161 V N 0.421 120.324 119.914 -0.017 0.000 2.282 161 V HA -0.311 3.781 4.120 -0.047 0.000 0.249 161 V C 2.264 178.301 176.094 -0.094 0.000 1.057 161 V CA 2.370 64.640 62.300 -0.050 0.000 1.032 161 V CB -0.709 31.116 31.823 0.005 0.000 0.645 161 V HN 0.567 nan 8.190 nan 0.000 0.447 162 D N -0.760 119.621 120.400 -0.032 0.000 2.219 162 D HA -0.099 4.512 4.640 -0.047 0.000 0.205 162 D C 1.861 178.125 176.300 -0.060 0.000 0.970 162 D CA 1.055 55.040 54.000 -0.025 0.000 0.851 162 D CB 0.008 40.825 40.800 0.028 0.000 0.943 162 D HN 0.377 nan 8.370 nan 0.000 0.488 163 V N 0.510 120.359 119.914 -0.108 0.000 3.608 163 V HA 0.022 4.114 4.120 -0.047 0.000 0.269 163 V C 2.001 177.946 176.094 -0.248 0.000 1.245 163 V CA 0.275 62.487 62.300 -0.147 0.000 1.138 163 V CB -0.187 31.549 31.823 -0.144 0.000 0.841 163 V HN 0.131 nan 8.190 nan 0.000 0.451 164 L N -0.378 120.655 121.223 -0.317 0.000 2.079 164 L HA -0.168 4.144 4.340 -0.047 0.000 0.210 164 L C 2.297 179.028 176.870 -0.231 0.000 1.081 164 L CA 1.813 56.427 54.840 -0.377 0.000 0.752 164 L CB -0.723 41.068 42.059 -0.446 0.000 0.896 164 L HN 0.322 nan 8.230 nan 0.000 0.433 165 D N -0.245 120.059 120.400 -0.159 0.000 2.182 165 D HA -0.160 4.452 4.640 -0.047 0.000 0.201 165 D C 2.298 178.540 176.300 -0.097 0.000 0.986 165 D CA 1.699 55.635 54.000 -0.107 0.000 0.847 165 D CB 0.062 40.817 40.800 -0.075 0.000 0.942 165 D HN 0.364 nan 8.370 nan 0.000 0.467 166 S N -0.014 115.620 115.700 -0.109 0.000 2.562 166 S HA -0.027 4.414 4.470 -0.047 0.000 0.221 166 S C 1.362 175.903 174.600 -0.098 0.000 0.975 166 S CA -0.183 57.964 58.200 -0.088 0.000 0.918 166 S CB -0.407 62.750 63.200 -0.071 0.000 0.772 166 S HN 0.410 nan 8.310 nan 0.000 0.531 167 I N -2.493 117.997 120.570 -0.134 0.000 3.083 167 I HA 0.508 4.650 4.170 -0.047 0.000 0.336 167 I C 0.977 177.030 176.117 -0.106 0.000 1.497 167 I CA -0.750 60.477 61.300 -0.121 0.000 0.936 167 I CB 0.434 38.337 38.000 -0.160 0.000 1.671 167 I HN -0.057 nan 8.210 nan 0.000 0.535 168 K N 1.696 122.043 120.400 -0.088 0.000 2.103 168 K HA -0.059 4.233 4.320 -0.047 0.000 0.207 168 K C 0.737 177.311 176.600 -0.044 0.000 1.048 168 K CA 1.857 58.102 56.287 -0.070 0.000 0.930 168 K CB 0.113 32.580 32.500 -0.055 0.000 0.716 168 K HN 0.711 nan 8.250 nan 0.000 0.444 169 T N -1.794 112.739 114.554 -0.035 0.000 2.932 169 T HA 0.243 4.565 4.350 -0.047 0.000 0.289 169 T C -0.643 174.044 174.700 -0.021 0.000 1.039 169 T CA -1.109 60.979 62.100 -0.019 0.000 1.024 169 T CB 1.938 70.799 68.868 -0.012 0.000 1.090 169 T HN 0.069 nan 8.240 nan 0.000 0.496 170 K N 0.232 120.622 120.400 -0.017 0.000 2.511 170 K HA 0.276 4.568 4.320 -0.047 0.000 0.280 170 K C 1.444 178.024 176.600 -0.033 0.000 1.008 170 K CA 1.432 57.698 56.287 -0.035 0.000 1.050 170 K CB -0.656 31.815 32.500 -0.049 0.000 0.889 170 K HN 1.170 nan 8.250 nan 0.000 0.484 171 G N 3.067 111.847 108.800 -0.034 0.000 2.217 171 G HA2 -0.262 3.670 3.960 -0.047 0.000 0.246 171 G HA3 -0.262 3.670 3.960 -0.047 0.000 0.246 171 G C -0.232 174.652 174.900 -0.027 0.000 0.990 171 G CA 0.152 45.235 45.100 -0.027 0.000 0.627 171 G HN 0.607 nan 8.290 nan 0.000 0.522 172 K N 1.262 121.643 120.400 -0.032 0.000 2.270 172 K HA 0.522 4.814 4.320 -0.047 0.000 0.276 172 K C 0.402 176.974 176.600 -0.047 0.000 1.023 172 K CA 0.671 56.935 56.287 -0.038 0.000 0.955 172 K CB 1.271 33.743 32.500 -0.046 0.000 0.975 172 K HN 0.604 nan 8.250 nan 0.000 0.471 173 S N -0.034 115.637 115.700 -0.047 0.000 2.595 173 S HA 0.817 5.259 4.470 -0.047 0.000 0.281 173 S C -1.329 173.241 174.600 -0.051 0.000 1.117 173 S CA -0.994 57.174 58.200 -0.054 0.000 0.873 173 S CB 2.190 65.364 63.200 -0.042 0.000 1.108 173 S HN 0.662 nan 8.310 nan 0.000 0.477 174 A N 1.152 123.940 122.820 -0.055 0.000 2.520 174 A HA 0.682 4.974 4.320 -0.047 0.000 0.298 174 A C -1.332 176.261 177.584 0.014 0.000 1.051 174 A CA -0.814 51.207 52.037 -0.027 0.000 0.690 174 A CB 1.002 19.976 19.000 -0.044 0.000 1.281 174 A HN 0.798 nan 8.150 nan 0.000 0.402 175 D N 0.532 120.952 120.400 0.034 0.000 2.455 175 D HA 0.317 4.929 4.640 -0.047 0.000 0.241 175 D C -1.121 175.268 176.300 0.148 0.000 1.138 175 D CA 1.302 55.332 54.000 0.051 0.000 0.877 175 D CB 0.642 41.455 40.800 0.021 0.000 1.187 175 D HN 0.343 nan 8.370 nan 0.000 0.451 176 F N 1.835 121.732 119.950 -0.088 0.000 2.872 176 F HA 0.084 4.589 4.527 -0.036 0.000 0.363 176 F C -0.252 175.502 175.800 -0.076 0.000 1.357 176 F CA -0.552 57.393 58.000 -0.091 0.000 1.174 176 F CB 0.444 39.352 39.000 -0.154 0.000 1.860 176 F HN 0.095 nan 8.300 nan 0.000 0.615 177 T N -1.144 113.269 114.554 -0.235 0.000 2.934 177 T HA 0.385 4.707 4.350 -0.047 0.000 0.283 177 T C 0.365 174.930 174.700 -0.226 0.000 1.005 177 T CA -0.257 61.731 62.100 -0.187 0.000 1.041 177 T CB 1.342 70.155 68.868 -0.091 0.000 1.042 177 T HN 0.493 nan 8.240 nan 0.000 0.505 178 N N -1.245 117.381 118.700 -0.123 0.000 2.747 178 N HA -0.181 4.531 4.740 -0.047 0.000 0.249 178 N C -1.024 174.438 175.510 -0.080 0.000 1.107 178 N CA 0.474 53.475 53.050 -0.081 0.000 0.707 178 N CB -1.813 36.629 38.487 -0.075 0.000 1.054 178 N HN 0.656 nan 8.380 nan 0.000 0.555 179 F N 1.491 121.310 119.950 -0.219 0.000 2.404 179 F HA 0.392 4.896 4.527 -0.039 0.000 0.345 179 F C 0.096 175.971 175.800 0.126 0.000 1.110 179 F CA -1.012 56.924 58.000 -0.108 0.000 1.130 179 F CB 0.885 39.782 39.000 -0.172 0.000 1.129 179 F HN -0.041 nan 8.300 nan 0.000 0.500 180 D N 8.328 128.302 120.400 -0.710 0.000 2.392 180 D HA 0.288 4.900 4.640 -0.047 0.000 0.228 180 D C -1.867 174.161 176.300 -0.453 0.000 1.074 180 D CA -2.500 51.293 54.000 -0.346 0.000 0.838 180 D CB 1.815 42.477 40.800 -0.230 0.000 1.067 180 D HN 0.300 nan 8.370 nan 0.000 0.511 181 P HA -0.029 nan 4.420 nan 0.000 0.234 181 P C 0.996 178.347 177.300 0.085 0.000 1.167 181 P CA 0.254 63.412 63.100 0.096 0.000 0.763 181 P CB 0.433 32.164 31.700 0.051 0.000 0.835 182 R N -0.107 120.440 120.500 0.078 0.000 2.193 182 R HA -0.011 4.301 4.340 -0.047 0.000 0.229 182 R C 2.418 178.732 176.300 0.023 0.000 1.110 182 R CA 1.265 57.418 56.100 0.088 0.000 0.988 182 R CB -0.931 29.402 30.300 0.055 0.000 0.871 182 R HN 0.238 nan 8.270 nan 0.000 0.458 183 G N 0.316 109.098 108.800 -0.031 0.000 2.776 183 G HA2 -0.096 3.836 3.960 -0.047 0.000 0.209 183 G HA3 -0.096 3.836 3.960 -0.047 0.000 0.209 183 G C 1.121 176.059 174.900 0.063 0.000 1.145 183 G CA 0.138 45.236 45.100 -0.004 0.000 0.791 183 G HN 0.180 nan 8.290 nan 0.000 0.530 184 L N -0.057 121.210 121.223 0.073 0.000 2.640 184 L HA 0.391 4.703 4.340 -0.047 0.000 0.230 184 L C 0.456 177.356 176.870 0.050 0.000 1.123 184 L CA -0.229 54.661 54.840 0.083 0.000 0.900 184 L CB 0.098 42.181 42.059 0.039 0.000 1.146 184 L HN 0.037 nan 8.230 nan 0.000 0.484 185 L N 1.626 122.873 121.223 0.039 0.000 2.350 185 L HA 0.368 4.680 4.340 -0.047 0.000 0.275 185 L C -1.786 175.090 176.870 0.010 0.000 1.099 185 L CA -1.865 52.985 54.840 0.017 0.000 0.808 185 L CB 0.438 42.496 42.059 -0.001 0.000 1.149 185 L HN -0.134 nan 8.230 nan 0.000 0.442 186 P HA 0.026 nan 4.420 nan 0.000 0.275 186 P C 0.165 177.454 177.300 -0.018 0.000 1.266 186 P CA -0.390 62.708 63.100 -0.004 0.000 0.793 186 P CB 0.934 32.628 31.700 -0.009 0.000 1.074 187 E N -0.166 120.021 120.200 -0.022 0.000 2.072 187 E HA -0.079 4.243 4.350 -0.047 0.000 0.191 187 E C 0.479 177.053 176.600 -0.043 0.000 0.985 187 E CA 0.603 56.986 56.400 -0.029 0.000 0.801 187 E CB 0.002 29.686 29.700 -0.027 0.000 0.750 187 E HN 0.371 nan 8.360 nan 0.000 0.452 188 S N -0.317 115.349 115.700 -0.057 0.000 2.541 188 S HA 0.285 4.727 4.470 -0.047 0.000 0.283 188 S C 0.377 174.936 174.600 -0.068 0.000 1.196 188 S CA -0.675 57.480 58.200 -0.075 0.000 1.062 188 S CB 1.051 64.179 63.200 -0.120 0.000 1.009 188 S HN 0.300 nan 8.310 nan 0.000 0.502 189 L N 2.943 124.136 121.223 -0.049 0.000 2.872 189 L HA 0.326 4.638 4.340 -0.047 0.000 0.245 189 L C -0.158 176.751 176.870 0.065 0.000 1.211 189 L CA -0.332 54.504 54.840 -0.007 0.000 1.013 189 L CB -0.082 41.971 42.059 -0.011 0.000 1.326 189 L HN 0.528 nan 8.230 nan 0.000 0.525 190 D N 1.217 121.584 120.400 -0.056 0.000 2.443 190 D HA 0.217 4.828 4.640 -0.047 0.000 0.239 190 D C -0.412 175.856 176.300 -0.054 0.000 1.136 190 D CA 0.750 54.675 54.000 -0.126 0.000 0.879 190 D CB 0.701 41.223 40.800 -0.464 0.000 1.195 190 D HN 0.139 nan 8.370 nan 0.000 0.443 191 Y N -1.390 118.894 120.300 -0.027 0.000 2.705 191 Y HA 0.623 5.146 4.550 -0.046 0.000 0.332 191 Y C -1.379 174.521 175.900 0.001 0.000 1.221 191 Y CA -1.453 56.615 58.100 -0.054 0.000 1.059 191 Y CB 1.039 39.506 38.460 0.011 0.000 1.298 191 Y HN 0.230 nan 8.280 nan 0.000 0.459 192 W N 0.525 122.096 121.300 0.452 0.000 2.639 192 W HA 0.641 5.272 4.660 -0.048 0.000 0.347 192 W C -0.789 175.979 176.519 0.414 0.000 1.067 192 W CA -0.762 56.773 57.345 0.317 0.000 1.218 192 W CB 2.300 31.910 29.460 0.248 0.000 1.393 192 W HN 0.696 nan 8.180 nan 0.000 0.557 193 T N 2.141 117.050 114.554 0.591 0.000 2.933 193 T HA 0.648 4.970 4.350 -0.047 0.000 0.305 193 T C -1.709 173.247 174.700 0.428 0.000 1.092 193 T CA -0.222 62.141 62.100 0.437 0.000 1.008 193 T CB 1.347 70.419 68.868 0.340 0.000 1.102 193 T HN 0.328 nan 8.240 nan 0.000 0.469 194 Y N 1.905 122.334 120.300 0.215 0.000 2.624 194 Y HA 0.778 5.300 4.550 -0.048 0.000 0.334 194 Y C -3.288 172.736 175.900 0.207 0.000 1.155 194 Y CA -2.614 55.590 58.100 0.174 0.000 1.046 194 Y CB 0.622 39.166 38.460 0.140 0.000 1.316 194 Y HN 0.392 nan 8.280 nan 0.000 0.457 195 P HA 0.540 nan 4.420 nan 0.000 0.293 195 P C -0.453 176.898 177.300 0.085 0.000 1.300 195 P CA 0.346 63.460 63.100 0.025 0.000 0.792 195 P CB 1.857 33.613 31.700 0.093 0.000 0.925 196 G N 1.632 110.484 108.800 0.086 0.000 2.871 196 G HA2 0.652 4.584 3.960 -0.047 0.000 0.282 196 G HA3 0.652 4.584 3.960 -0.047 0.000 0.282 196 G C -1.033 174.033 174.900 0.278 0.000 1.212 196 G CA -0.411 44.864 45.100 0.291 0.000 0.812 196 G HN 0.634 nan 8.290 nan 0.000 0.547 197 S N -1.480 114.457 115.700 0.394 0.000 2.732 197 S HA 0.739 5.181 4.470 -0.047 0.000 0.293 197 S C -0.437 174.378 174.600 0.360 0.000 1.159 197 S CA -0.762 57.596 58.200 0.264 0.000 0.847 197 S CB 1.109 64.418 63.200 0.182 0.000 1.169 197 S HN 0.615 nan 8.310 nan 0.000 0.501 198 L N 1.322 122.658 121.223 0.188 0.000 2.467 198 L HA 0.258 4.569 4.340 -0.047 0.000 0.270 198 L C 1.787 178.784 176.870 0.213 0.000 1.205 198 L CA 0.180 55.138 54.840 0.198 0.000 0.828 198 L CB 0.688 42.776 42.059 0.047 0.000 1.101 198 L HN 1.107 nan 8.230 nan 0.000 0.479 199 T N -3.679 111.039 114.554 0.273 0.000 3.086 199 T HA 0.095 4.417 4.350 -0.047 0.000 0.250 199 T C 0.478 175.275 174.700 0.161 0.000 1.074 199 T CA 0.120 62.364 62.100 0.240 0.000 0.988 199 T CB -0.226 68.793 68.868 0.251 0.000 0.988 199 T HN 0.728 nan 8.240 nan 0.000 0.530 200 T N -1.014 113.487 114.554 -0.088 0.000 2.916 200 T HA 0.651 4.973 4.350 -0.047 0.000 0.292 200 T C -3.331 170.772 174.700 -0.994 0.000 1.064 200 T CA -2.470 59.231 62.100 -0.666 0.000 1.011 200 T CB 1.519 70.124 68.868 -0.439 0.000 1.152 200 T HN -0.234 nan 8.240 nan 0.000 0.510 201 P HA 0.127 nan 4.420 nan 0.000 0.265 201 P C -1.643 174.999 177.300 -1.097 0.000 1.187 201 P CA -0.966 61.034 63.100 -1.832 0.000 0.766 201 P CB 0.113 30.068 31.700 -2.908 0.000 0.820 202 P HA 0.070 nan 4.420 nan 0.000 0.253 202 P C 0.185 177.227 177.300 -0.430 0.000 1.281 202 P CA 0.251 62.931 63.100 -0.700 0.000 0.792 202 P CB -0.077 31.467 31.700 -0.259 0.000 1.193 203 L N -2.576 118.414 121.223 -0.388 0.000 3.976 203 L HA -0.211 4.101 4.340 -0.047 0.000 0.418 203 L C 0.406 177.243 176.870 -0.054 0.000 1.177 203 L CA 0.098 54.837 54.840 -0.167 0.000 0.968 203 L CB -2.225 39.750 42.059 -0.140 0.000 1.933 203 L HN 0.102 nan 8.230 nan 0.000 0.976 204 L N 0.781 121.965 121.223 -0.065 0.000 2.490 204 L HA 0.013 4.325 4.340 -0.047 0.000 0.274 204 L C 1.229 178.100 176.870 0.001 0.000 1.201 204 L CA 0.436 55.255 54.840 -0.035 0.000 0.869 204 L CB 0.211 42.228 42.059 -0.071 0.000 1.123 204 L HN 0.161 nan 8.230 nan 0.000 0.484 205 E N 2.564 122.772 120.200 0.013 0.000 2.028 205 E HA 0.082 4.403 4.350 -0.047 0.000 0.275 205 E C 0.182 176.788 176.600 0.011 0.000 1.171 205 E CA -0.257 56.167 56.400 0.040 0.000 1.186 205 E CB 0.127 29.858 29.700 0.050 0.000 1.256 205 E HN 0.717 nan 8.360 nan 0.000 0.474 206 C N -0.959 118.335 119.300 -0.010 0.000 3.115 206 C HA 0.417 4.849 4.460 -0.047 0.000 0.277 206 C C 0.419 175.387 174.990 -0.036 0.000 1.460 206 C CA -0.656 58.339 59.018 -0.038 0.000 1.789 206 C CB -1.031 26.654 27.740 -0.093 0.000 2.674 206 C HN 0.142 nan 8.230 nan 0.000 0.582 207 V N 1.759 121.643 119.914 -0.050 0.000 2.459 207 V HA 0.482 4.574 4.120 -0.047 0.000 0.295 207 V C 0.080 176.057 176.094 -0.195 0.000 1.029 207 V CA 0.267 62.459 62.300 -0.181 0.000 0.874 207 V CB 1.776 33.379 31.823 -0.367 0.000 0.985 207 V HN 0.426 nan 8.190 nan 0.000 0.438 208 T N 4.312 118.710 114.554 -0.261 0.000 2.738 208 T HA 0.323 4.645 4.350 -0.047 0.000 0.298 208 T C -0.540 173.941 174.700 -0.366 0.000 0.962 208 T CA -0.064 61.894 62.100 -0.238 0.000 0.972 208 T CB 0.138 68.877 68.868 -0.215 0.000 0.928 208 T HN 0.562 nan 8.240 nan 0.000 0.474 209 W N 3.426 124.498 121.300 -0.379 0.000 2.261 209 W HA 0.556 5.186 4.660 -0.051 0.000 0.323 209 W C 0.054 176.439 176.519 -0.223 0.000 1.243 209 W CA -0.747 56.392 57.345 -0.343 0.000 1.210 209 W CB 0.562 29.689 29.460 -0.556 0.000 1.149 209 W HN 0.457 nan 8.180 nan 0.000 0.562 210 I N 4.405 125.009 120.570 0.058 0.000 2.466 210 I HA 0.193 4.335 4.170 -0.047 0.000 0.279 210 I C -0.870 175.313 176.117 0.110 0.000 1.033 210 I CA -0.812 60.481 61.300 -0.012 0.000 1.123 210 I CB 0.754 38.575 38.000 -0.299 0.000 1.237 210 I HN -0.089 nan 8.210 nan 0.000 0.460 211 V N 6.798 126.857 119.914 0.241 0.000 2.370 211 V HA 0.386 4.478 4.120 -0.047 0.000 0.283 211 V C 0.342 176.597 176.094 0.268 0.000 1.023 211 V CA -0.604 61.810 62.300 0.189 0.000 0.857 211 V CB 1.667 33.577 31.823 0.144 0.000 0.985 211 V HN 0.483 nan 8.190 nan 0.000 0.443 212 L N 4.460 125.741 121.223 0.097 0.000 2.380 212 L HA 0.318 4.630 4.340 -0.047 0.000 0.273 212 L C 1.648 178.581 176.870 0.105 0.000 1.138 212 L CA -0.136 54.741 54.840 0.062 0.000 0.832 212 L CB 0.539 42.596 42.059 -0.003 0.000 1.124 212 L HN 0.711 nan 8.230 nan 0.000 0.454 213 K N 2.418 122.733 120.400 -0.141 0.000 2.097 213 K HA -0.085 4.206 4.320 -0.047 0.000 0.205 213 K C 0.653 177.256 176.600 0.005 0.000 1.050 213 K CA 1.007 57.148 56.287 -0.243 0.000 0.938 213 K CB 0.266 32.253 32.500 -0.854 0.000 0.718 213 K HN 0.634 nan 8.250 nan 0.000 0.442 214 E N 1.921 122.089 120.200 -0.054 0.000 2.167 214 E HA 0.181 4.503 4.350 -0.047 0.000 0.284 214 E C -2.421 174.203 176.600 0.040 0.000 1.016 214 E CA -2.813 53.580 56.400 -0.011 0.000 0.817 214 E CB 1.149 30.814 29.700 -0.058 0.000 1.080 214 E HN 0.110 nan 8.360 nan 0.000 0.397 215 P HA 0.178 nan 4.420 nan 0.000 0.276 215 P C -0.461 176.870 177.300 0.051 0.000 1.252 215 P CA -0.247 62.877 63.100 0.040 0.000 0.802 215 P CB 0.537 32.229 31.700 -0.015 0.000 1.035 216 I N -2.842 117.768 120.570 0.066 0.000 2.676 216 I HA 0.592 4.734 4.170 -0.047 0.000 0.309 216 I C -0.279 175.886 176.117 0.080 0.000 0.990 216 I CA -0.650 60.691 61.300 0.069 0.000 1.168 216 I CB 1.804 39.851 38.000 0.080 0.000 1.343 216 I HN 0.023 nan 8.210 nan 0.000 0.482 217 S N 3.030 118.768 115.700 0.065 0.000 2.541 217 S HA 0.696 5.138 4.470 -0.047 0.000 0.283 217 S C -0.276 174.347 174.600 0.039 0.000 1.196 217 S CA -0.643 57.591 58.200 0.056 0.000 1.062 217 S CB 1.732 64.957 63.200 0.041 0.000 1.009 217 S HN 0.641 nan 8.310 nan 0.000 0.502 218 V N 0.617 120.539 119.914 0.014 0.000 3.040 218 V HA 0.889 4.981 4.120 -0.047 0.000 0.312 218 V C -0.031 176.033 176.094 -0.050 0.000 1.115 218 V CA -1.076 61.204 62.300 -0.034 0.000 0.998 218 V CB 1.607 33.371 31.823 -0.098 0.000 1.042 218 V HN 0.857 nan 8.190 nan 0.000 0.433 219 S N 1.079 116.738 115.700 -0.068 0.000 2.652 219 S HA 0.351 4.793 4.470 -0.047 0.000 0.270 219 S C 1.318 175.861 174.600 -0.095 0.000 1.243 219 S CA 0.340 58.504 58.200 -0.060 0.000 0.999 219 S CB 1.282 64.455 63.200 -0.046 0.000 0.973 219 S HN 1.355 nan 8.310 nan 0.000 0.544 220 S N 0.635 116.294 115.700 -0.069 0.000 2.370 220 S HA -0.172 4.270 4.470 -0.047 0.000 0.226 220 S C 1.551 176.094 174.600 -0.095 0.000 1.033 220 S CA 1.889 60.046 58.200 -0.072 0.000 1.011 220 S CB -0.838 62.337 63.200 -0.041 0.000 0.852 220 S HN 0.793 nan 8.310 nan 0.000 0.457 221 E N 1.062 121.213 120.200 -0.082 0.000 2.106 221 E HA -0.095 4.227 4.350 -0.047 0.000 0.192 221 E C 2.332 178.856 176.600 -0.127 0.000 0.984 221 E CA 1.130 57.481 56.400 -0.082 0.000 0.806 221 E CB -0.250 29.416 29.700 -0.057 0.000 0.750 221 E HN 0.628 nan 8.360 nan 0.000 0.458 222 Q N -0.008 119.694 119.800 -0.163 0.000 2.016 222 Q HA -0.096 4.215 4.340 -0.047 0.000 0.200 222 Q C 2.246 177.971 176.000 -0.458 0.000 0.978 222 Q CA 1.470 57.125 55.803 -0.247 0.000 0.833 222 Q CB -0.072 28.531 28.738 -0.225 0.000 0.895 222 Q HN 0.176 nan 8.270 nan 0.000 0.427 223 V N 1.280 120.897 119.914 -0.495 0.000 2.515 223 V HA -0.238 3.854 4.120 -0.047 0.000 0.250 223 V C 2.196 178.069 176.094 -0.368 0.000 1.058 223 V CA 1.276 63.178 62.300 -0.662 0.000 1.064 223 V CB -0.509 31.080 31.823 -0.390 0.000 0.675 223 V HN 0.345 nan 8.190 nan 0.000 0.461 224 L N -0.359 120.742 121.223 -0.203 0.000 2.043 224 L HA -0.246 4.065 4.340 -0.047 0.000 0.212 224 L C 2.604 179.425 176.870 -0.082 0.000 1.075 224 L CA 1.810 56.590 54.840 -0.099 0.000 0.752 224 L CB -0.546 41.474 42.059 -0.066 0.000 0.891 224 L HN 0.301 nan 8.230 nan 0.000 0.432 225 K N -0.959 119.379 120.400 -0.105 0.000 2.211 225 K HA -0.135 4.156 4.320 -0.047 0.000 0.203 225 K C 2.036 178.618 176.600 -0.030 0.000 1.050 225 K CA 0.996 57.245 56.287 -0.063 0.000 0.945 225 K CB -0.117 32.343 32.500 -0.067 0.000 0.732 225 K HN 0.101 nan 8.250 nan 0.000 0.451 226 F N 1.495 121.205 119.950 -0.400 0.000 2.134 226 F HA -0.101 4.405 4.527 -0.034 0.000 0.299 226 F C 1.932 177.504 175.800 -0.380 0.000 1.097 226 F CA 1.123 58.717 58.000 -0.677 0.000 1.264 226 F CB -0.562 37.648 39.000 -1.317 0.000 1.001 226 F HN -0.069 nan 8.300 nan 0.000 0.479 227 R N 0.258 120.778 120.500 0.034 0.000 2.339 227 R HA -0.057 4.255 4.340 -0.047 0.000 0.199 227 R C 1.470 177.840 176.300 0.117 0.000 1.018 227 R CA 0.421 56.647 56.100 0.210 0.000 1.036 227 R CB -0.181 30.218 30.300 0.166 0.000 0.899 227 R HN 0.295 nan 8.270 nan 0.000 0.473 228 K N 0.149 120.575 120.400 0.044 0.000 2.367 228 K HA 0.156 4.447 4.320 -0.047 0.000 0.194 228 K C 0.455 177.052 176.600 -0.005 0.000 1.027 228 K CA 0.028 56.321 56.287 0.009 0.000 1.075 228 K CB 0.449 32.938 32.500 -0.019 0.000 0.845 228 K HN 0.080 nan 8.250 nan 0.000 0.529 229 L N 1.226 122.455 121.223 0.010 0.000 2.476 229 L HA 0.070 4.382 4.340 -0.047 0.000 0.255 229 L C 0.082 176.930 176.870 -0.036 0.000 1.218 229 L CA -0.011 54.825 54.840 -0.007 0.000 0.819 229 L CB 0.374 42.467 42.059 0.056 0.000 1.119 229 L HN 0.121 nan 8.230 nan 0.000 0.485 230 N N -0.795 117.877 118.700 -0.047 0.000 2.240 230 N HA 0.288 5.000 4.740 -0.047 0.000 0.302 230 N C -0.112 175.377 175.510 -0.035 0.000 1.106 230 N CA -0.735 52.283 53.050 -0.052 0.000 0.778 230 N CB 1.831 40.319 38.487 0.003 0.000 1.431 230 N HN 0.323 nan 8.380 nan 0.000 0.479 231 F N 0.553 120.514 119.950 0.019 0.000 2.187 231 F HA -0.027 4.450 4.527 -0.085 0.000 0.295 231 F C 1.686 177.446 175.800 -0.067 0.000 1.091 231 F CA 0.367 58.347 58.000 -0.033 0.000 1.308 231 F CB -0.293 38.700 39.000 -0.012 0.000 1.030 231 F HN 0.502 nan 8.300 nan 0.000 0.487 232 N N 0.851 119.651 118.700 0.167 0.000 2.399 232 N HA 0.138 4.850 4.740 -0.047 0.000 0.250 232 N C 0.442 175.970 175.510 0.030 0.000 1.272 232 N CA 0.377 53.471 53.050 0.073 0.000 0.928 232 N CB 0.635 39.165 38.487 0.071 0.000 1.158 232 N HN 0.125 nan 8.380 nan 0.000 0.463 233 G N -0.707 108.101 108.800 0.013 0.000 2.528 233 G HA2 0.134 4.066 3.960 -0.047 0.000 0.289 233 G HA3 0.134 4.066 3.960 -0.047 0.000 0.289 233 G C -0.440 174.462 174.900 0.004 0.000 1.192 233 G CA -0.583 44.517 45.100 -0.000 0.000 0.921 233 G HN 0.756 nan 8.290 nan 0.000 0.512 234 E N -0.676 119.523 120.200 -0.003 0.000 2.452 234 E HA 0.312 4.634 4.350 -0.047 0.000 0.261 234 E C 1.384 177.984 176.600 0.001 0.000 0.987 234 E CA 1.014 57.412 56.400 -0.003 0.000 0.926 234 E CB 0.087 29.783 29.700 -0.007 0.000 0.934 234 E HN 1.045 nan 8.360 nan 0.000 0.452 235 G N 3.300 112.101 108.800 0.002 0.000 2.155 235 G HA2 -0.309 3.623 3.960 -0.047 0.000 0.257 235 G HA3 -0.309 3.623 3.960 -0.047 0.000 0.257 235 G C -0.154 174.751 174.900 0.007 0.000 0.983 235 G CA 0.657 45.759 45.100 0.004 0.000 0.676 235 G HN 0.584 nan 8.290 nan 0.000 0.528 236 E N 0.451 120.658 120.200 0.011 0.000 2.232 236 E HA 0.530 4.852 4.350 -0.047 0.000 0.264 236 E C -2.431 174.183 176.600 0.022 0.000 0.973 236 E CA -2.244 54.165 56.400 0.016 0.000 0.849 236 E CB 1.176 30.887 29.700 0.020 0.000 1.198 236 E HN 0.112 nan 8.360 nan 0.000 0.407 237 P HA -0.041 nan 4.420 nan 0.000 0.268 237 P C -0.825 176.502 177.300 0.045 0.000 1.205 237 P CA 0.110 63.229 63.100 0.032 0.000 0.771 237 P CB 0.419 32.138 31.700 0.031 0.000 0.858 238 E N 2.359 122.585 120.200 0.045 0.000 2.299 238 E HA 0.056 4.377 4.350 -0.047 0.000 0.272 238 E C -0.638 176.010 176.600 0.079 0.000 1.043 238 E CA -0.191 56.242 56.400 0.054 0.000 0.895 238 E CB 0.293 30.016 29.700 0.040 0.000 1.011 238 E HN 0.379 nan 8.360 nan 0.000 0.432 239 E N 5.032 125.298 120.200 0.109 0.000 2.235 239 E HA 0.256 4.578 4.350 -0.047 0.000 0.252 239 E C -0.573 176.114 176.600 0.146 0.000 0.886 239 E CA -0.476 56.029 56.400 0.174 0.000 0.767 239 E CB 1.309 31.172 29.700 0.272 0.000 1.205 239 E HN 0.427 nan 8.360 nan 0.000 0.421 240 L N 2.853 124.127 121.223 0.085 0.000 2.485 240 L HA 0.141 4.453 4.340 -0.047 0.000 0.275 240 L C 0.551 177.258 176.870 -0.272 0.000 1.207 240 L CA 0.117 54.945 54.840 -0.020 0.000 0.855 240 L CB 0.340 42.423 42.059 0.040 0.000 1.114 240 L HN 0.587 nan 8.230 nan 0.000 0.485 241 M N 5.822 125.137 119.600 -0.475 0.000 2.383 241 M HA 0.333 4.785 4.480 -0.047 0.000 0.337 241 M C -0.780 175.293 176.300 -0.378 0.000 1.422 241 M CA -0.297 54.334 55.300 -1.115 0.000 1.333 241 M CB -0.048 32.198 32.600 -0.590 0.000 1.488 241 M HN 0.456 nan 8.290 nan 0.000 0.454 242 V N 1.152 120.866 119.914 -0.335 0.000 3.087 242 V HA 0.546 4.638 4.120 -0.047 0.000 0.306 242 V C -0.517 175.555 176.094 -0.036 0.000 1.187 242 V CA -0.966 61.303 62.300 -0.051 0.000 0.999 242 V CB 1.972 33.890 31.823 0.158 0.000 1.049 242 V HN 0.756 nan 8.190 nan 0.000 0.431 243 D N 2.332 122.735 120.400 0.006 0.000 2.689 243 D HA -0.151 4.461 4.640 -0.047 0.000 0.237 243 D C 0.188 176.271 176.300 -0.362 0.000 1.148 243 D CA 1.415 55.436 54.000 0.035 0.000 0.656 243 D CB -0.908 39.913 40.800 0.035 0.000 1.050 243 D HN 1.071 nan 8.370 nan 0.000 0.426 244 N N 0.446 118.860 118.700 -0.477 0.000 2.994 244 N HA 0.097 4.808 4.740 -0.047 0.000 0.306 244 N C -0.143 175.062 175.510 -0.508 0.000 1.348 244 N CA -0.593 51.761 53.050 -1.160 0.000 1.109 244 N CB -0.429 37.591 38.487 -0.779 0.000 1.415 244 N HN 0.445 nan 8.380 nan 0.000 0.529 245 W N -0.488 120.671 121.300 -0.235 0.000 2.819 245 W HA 0.535 5.166 4.660 -0.048 0.000 0.337 245 W C -0.613 176.031 176.519 0.209 0.000 1.077 245 W CA -1.049 56.345 57.345 0.082 0.000 1.226 245 W CB 0.837 30.335 29.460 0.063 0.000 1.419 245 W HN -0.109 nan 8.180 nan 0.000 0.502 246 R N 3.812 124.563 120.500 0.418 0.000 2.349 246 R HA 0.426 4.738 4.340 -0.047 0.000 0.299 246 R C -2.160 174.307 176.300 0.278 0.000 1.027 246 R CA -1.432 54.789 56.100 0.202 0.000 0.958 246 R CB 1.283 31.701 30.300 0.197 0.000 1.047 246 R HN 0.135 nan 8.270 nan 0.000 0.468 247 P HA 0.067 nan 4.420 nan 0.000 0.272 247 P C -1.033 176.314 177.300 0.078 0.000 1.240 247 P CA -0.314 62.934 63.100 0.246 0.000 0.791 247 P CB 0.581 32.362 31.700 0.136 0.000 0.978 248 A N 1.991 124.838 122.820 0.044 0.000 2.498 248 A HA 0.152 4.444 4.320 -0.047 0.000 0.239 248 A C 0.373 177.931 177.584 -0.042 0.000 1.068 248 A CA 0.173 52.186 52.037 -0.041 0.000 0.766 248 A CB -0.422 18.545 19.000 -0.055 0.000 1.003 248 A HN 0.431 nan 8.150 nan 0.000 0.497 249 Q N 0.810 120.574 119.800 -0.059 0.000 2.241 249 Q HA 0.475 4.787 4.340 -0.047 0.000 0.262 249 Q C -2.502 173.469 176.000 -0.047 0.000 1.014 249 Q CA -2.054 53.725 55.803 -0.041 0.000 0.885 249 Q CB 0.305 29.033 28.738 -0.017 0.000 1.311 249 Q HN 0.475 nan 8.270 nan 0.000 0.461 250 P HA 0.005 nan 4.420 nan 0.000 0.268 250 P C 0.520 177.801 177.300 -0.032 0.000 1.204 250 P CA -0.120 62.959 63.100 -0.034 0.000 0.768 250 P CB 0.518 32.205 31.700 -0.021 0.000 0.842 251 L N 3.687 124.882 121.223 -0.047 0.000 2.093 251 L HA -0.103 4.209 4.340 -0.047 0.000 0.208 251 L C 1.110 177.976 176.870 -0.006 0.000 1.085 251 L CA 1.651 56.463 54.840 -0.048 0.000 0.755 251 L CB -0.778 41.234 42.059 -0.078 0.000 0.904 251 L HN 0.443 nan 8.230 nan 0.000 0.435 252 K N -1.148 119.249 120.400 -0.004 0.000 1.882 252 K HA -0.383 3.909 4.320 -0.047 0.000 0.199 252 K C 0.496 177.106 176.600 0.016 0.000 1.562 252 K CA 1.736 58.029 56.287 0.009 0.000 0.515 252 K CB -1.258 31.255 32.500 0.021 0.000 0.682 252 K HN 0.297 nan 8.250 nan 0.000 0.843 253 N N 1.681 120.398 118.700 0.028 0.000 3.091 253 N HA 0.065 4.777 4.740 -0.047 0.000 0.301 253 N C -0.933 174.605 175.510 0.046 0.000 1.325 253 N CA 0.026 53.095 53.050 0.032 0.000 1.143 253 N CB 0.144 38.650 38.487 0.032 0.000 1.450 253 N HN 0.128 nan 8.380 nan 0.000 0.542 254 R N 0.160 120.688 120.500 0.046 0.000 2.807 254 R HA 0.303 4.615 4.340 -0.047 0.000 0.276 254 R C -0.912 175.423 176.300 0.058 0.000 0.979 254 R CA -0.780 55.365 56.100 0.075 0.000 0.928 254 R CB 1.975 32.349 30.300 0.124 0.000 1.191 254 R HN 0.213 nan 8.270 nan 0.000 0.471 255 Q N 2.578 122.426 119.800 0.081 0.000 2.312 255 Q HA 0.438 4.750 4.340 -0.047 0.000 0.263 255 Q C -1.134 174.929 176.000 0.105 0.000 0.995 255 Q CA -0.589 55.254 55.803 0.066 0.000 0.853 255 Q CB 1.423 30.196 28.738 0.058 0.000 1.300 255 Q HN 0.545 nan 8.270 nan 0.000 0.448 256 I N 3.879 124.492 120.570 0.073 0.000 2.331 256 I HA 0.306 4.448 4.170 -0.047 0.000 0.292 256 I C -0.204 175.999 176.117 0.143 0.000 0.998 256 I CA -0.520 60.855 61.300 0.124 0.000 1.267 256 I CB 1.214 39.220 38.000 0.010 0.000 1.386 256 I HN 0.512 nan 8.210 nan 0.000 0.476 257 K N 5.025 125.539 120.400 0.189 0.000 2.123 257 K HA 0.785 5.077 4.320 -0.047 0.000 0.259 257 K C -0.610 176.080 176.600 0.150 0.000 0.960 257 K CA -0.706 55.654 56.287 0.121 0.000 0.872 257 K CB 2.086 34.633 32.500 0.078 0.000 1.079 257 K HN 0.654 nan 8.250 nan 0.000 0.440 258 A N 0.681 123.496 122.820 -0.008 0.000 2.337 258 A HA 0.286 4.578 4.320 -0.047 0.000 0.329 258 A C 0.572 177.929 177.584 -0.379 0.000 1.146 258 A CA -0.664 51.214 52.037 -0.266 0.000 0.800 258 A CB 1.011 19.687 19.000 -0.539 0.000 1.220 258 A HN 0.763 nan 8.150 nan 0.000 0.472 259 S N 0.635 116.004 115.700 -0.553 0.000 2.593 259 S HA 0.374 4.816 4.470 -0.047 0.000 0.217 259 S C 0.111 174.702 174.600 -0.015 0.000 0.966 259 S CA 0.227 58.145 58.200 -0.471 0.000 0.914 259 S CB -0.861 61.709 63.200 -1.049 0.000 0.776 259 S HN 1.161 nan 8.310 nan 0.000 0.523 260 F N 0.045 119.983 119.950 -0.022 0.000 2.692 260 F HA 0.861 5.359 4.527 -0.047 0.000 0.320 260 F C -0.798 174.905 175.800 -0.161 0.000 1.123 260 F CA -1.477 56.478 58.000 -0.075 0.000 0.961 260 F CB 1.031 39.908 39.000 -0.205 0.000 1.383 260 F HN 0.029 nan 8.300 nan 0.000 0.483 261 K N 0.000 120.241 120.400 -0.265 0.000 2.780 261 K HA 0.000 4.292 4.320 -0.047 0.000 0.191 261 K CA 0.000 56.086 56.287 -0.335 0.000 0.838 261 K CB 0.000 32.124 32.500 -0.627 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543