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 1bcd_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 0.000 175.396 175.328 0.113 0.000 0.993 3 H CA 0.000 56.055 56.048 0.011 0.000 1.023 3 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 4 H N 1.013 119.897 119.070 -0.311 0.000 2.603 4 H HA 0.121 4.644 4.556 -0.054 0.000 0.370 4 H C 0.028 175.324 175.328 -0.053 0.000 1.225 4 H CA 0.164 56.099 56.048 -0.188 0.000 1.410 4 H CB 0.118 29.757 29.762 -0.205 0.000 1.495 4 H HN 0.490 nan 8.280 nan 0.000 0.602 5 W N 1.480 122.689 121.300 -0.152 0.000 2.126 5 W HA 0.498 5.151 4.660 -0.012 0.000 0.346 5 W C -0.396 176.018 176.519 -0.176 0.000 1.279 5 W CA -0.144 57.080 57.345 -0.201 0.000 1.259 5 W CB -0.099 28.971 29.460 -0.650 0.000 1.133 5 W HN 0.639 nan 8.180 nan 0.000 0.592 6 G N 1.202 110.104 108.800 0.170 0.000 2.529 6 G HA2 0.321 4.250 3.960 -0.052 0.000 0.238 6 G HA3 0.321 4.250 3.960 -0.052 0.000 0.238 6 G C -1.822 173.009 174.900 -0.114 0.000 1.207 6 G CA -0.703 44.302 45.100 -0.158 0.000 0.928 6 G HN 0.469 nan 8.290 nan 0.000 0.495 7 Y N 0.953 121.213 120.300 -0.066 0.000 2.682 7 Y HA 0.469 4.981 4.550 -0.065 0.000 0.251 7 Y C 1.580 177.409 175.900 -0.118 0.000 1.172 7 Y CA -0.191 57.872 58.100 -0.061 0.000 1.186 7 Y CB 0.939 39.360 38.460 -0.065 0.000 1.216 7 Y HN 0.659 nan 8.280 nan 0.000 0.540 8 G N 0.192 108.985 108.800 -0.011 0.000 2.621 8 G HA2 0.109 4.038 3.960 -0.052 0.000 0.271 8 G HA3 0.109 4.038 3.960 -0.052 0.000 0.271 8 G C 0.897 175.788 174.900 -0.014 0.000 1.236 8 G CA -0.292 44.807 45.100 -0.001 0.000 0.958 8 G HN 0.112 nan 8.290 nan 0.000 0.512 9 K N -0.926 119.443 120.400 -0.052 0.000 2.097 9 K HA -0.092 4.197 4.320 -0.052 0.000 0.206 9 K C 1.972 178.431 176.600 -0.236 0.000 1.049 9 K CA 1.748 57.930 56.287 -0.175 0.000 0.933 9 K CB -0.397 31.905 32.500 -0.329 0.000 0.717 9 K HN 0.658 nan 8.250 nan 0.000 0.442 10 H N -1.218 117.832 119.070 -0.033 0.000 2.563 10 H HA 0.139 4.663 4.556 -0.054 0.000 0.264 10 H C 0.320 175.373 175.328 -0.459 0.000 0.957 10 H CA 0.869 56.785 56.048 -0.220 0.000 1.173 10 H CB 0.243 29.933 29.762 -0.120 0.000 1.420 10 H HN 0.394 nan 8.280 nan 0.000 0.551 11 N N -0.533 118.119 118.700 -0.080 0.000 2.116 11 N HA 0.087 4.796 4.740 -0.052 0.000 0.230 11 N C 0.702 176.352 175.510 0.234 0.000 1.326 11 N CA 0.206 53.288 53.050 0.054 0.000 0.867 11 N CB -0.094 38.455 38.487 0.103 0.000 1.174 11 N HN 0.135 nan 8.380 nan 0.000 0.506 12 G N 1.437 110.313 108.800 0.126 0.000 2.683 12 G HA2 0.254 4.182 3.960 -0.052 0.000 0.260 12 G HA3 0.254 4.182 3.960 -0.052 0.000 0.260 12 G C -1.394 173.146 174.900 -0.601 0.000 1.238 12 G CA -0.912 44.131 45.100 -0.095 0.000 0.934 12 G HN -0.041 nan 8.290 nan 0.000 0.534 13 P HA -0.132 nan 4.420 nan 0.000 0.217 13 P C 1.466 178.275 177.300 -0.817 0.000 1.148 13 P CA 1.083 63.192 63.100 -1.652 0.000 0.834 13 P CB 0.235 31.223 31.700 -1.187 0.000 0.783 14 E N -1.834 118.092 120.200 -0.457 0.000 2.418 14 E HA -0.131 4.188 4.350 -0.052 0.000 0.197 14 E C 1.542 178.019 176.600 -0.205 0.000 1.026 14 E CA 0.886 57.104 56.400 -0.303 0.000 0.862 14 E CB -0.568 28.938 29.700 -0.323 0.000 0.799 14 E HN 0.544 nan 8.360 nan 0.000 0.518 15 H N -2.216 116.831 119.070 -0.038 0.000 2.740 15 H HA 0.022 4.548 4.556 -0.051 0.000 0.265 15 H C 1.249 176.682 175.328 0.176 0.000 0.978 15 H CA -0.135 55.966 56.048 0.089 0.000 1.198 15 H CB 0.181 30.002 29.762 0.098 0.000 1.467 15 H HN 0.183 nan 8.280 nan 0.000 0.511 16 W N 2.060 123.462 121.300 0.169 0.000 2.321 16 W HA -0.197 4.432 4.660 -0.052 0.000 0.306 16 W C 2.466 179.074 176.519 0.147 0.000 1.217 16 W CA 1.593 59.027 57.345 0.149 0.000 1.257 16 W CB -1.364 28.113 29.460 0.029 0.000 1.145 16 W HN 0.590 nan 8.180 nan 0.000 0.509 17 H N -0.817 118.436 119.070 0.305 0.000 2.426 17 H HA -0.117 4.409 4.556 -0.051 0.000 0.298 17 H C 1.934 177.341 175.328 0.132 0.000 1.107 17 H CA 2.012 58.172 56.048 0.187 0.000 1.298 17 H CB -0.788 29.035 29.762 0.100 0.000 1.377 17 H HN 0.061 nan 8.280 nan 0.000 0.519 18 K N -0.120 119.983 120.400 -0.495 0.000 2.097 18 K HA -0.129 4.160 4.320 -0.052 0.000 0.206 18 K C 1.186 177.682 176.600 -0.173 0.000 1.049 18 K CA 1.587 57.672 56.287 -0.336 0.000 0.933 18 K CB 0.125 32.454 32.500 -0.285 0.000 0.717 18 K HN 0.449 nan 8.250 nan 0.000 0.442 19 D N -1.233 119.065 120.400 -0.171 0.000 2.388 19 D HA 0.053 4.662 4.640 -0.052 0.000 0.208 19 D C -0.421 175.387 176.300 -0.820 0.000 1.035 19 D CA 0.535 54.244 54.000 -0.485 0.000 0.875 19 D CB 0.583 41.046 40.800 -0.562 0.000 0.984 19 D HN 0.015 nan 8.370 nan 0.000 0.508 20 F N 0.482 120.437 119.950 0.008 0.000 2.660 20 F HA 0.294 4.789 4.527 -0.053 0.000 0.352 20 F C -1.817 174.010 175.800 0.044 0.000 1.257 20 F CA -1.877 56.117 58.000 -0.009 0.000 1.200 20 F CB 1.756 40.702 39.000 -0.089 0.000 1.473 20 F HN -0.246 nan 8.300 nan 0.000 0.561 21 P HA -0.200 nan 4.420 nan 0.000 0.220 21 P C 1.961 179.343 177.300 0.136 0.000 1.144 21 P CA 1.276 64.457 63.100 0.134 0.000 0.800 21 P CB 0.507 32.253 31.700 0.076 0.000 0.772 22 I N -0.980 119.671 120.570 0.135 0.000 2.850 22 I HA -0.214 3.925 4.170 -0.052 0.000 0.266 22 I C 1.917 178.102 176.117 0.113 0.000 1.257 22 I CA 0.655 62.018 61.300 0.105 0.000 1.465 22 I CB -0.226 37.824 38.000 0.083 0.000 1.091 22 I HN -0.104 nan 8.210 nan 0.000 0.467 23 A N 0.616 123.533 122.820 0.162 0.000 1.958 23 A HA -0.254 4.035 4.320 -0.052 0.000 0.221 23 A C 2.053 179.704 177.584 0.112 0.000 1.178 23 A CA 1.659 53.799 52.037 0.171 0.000 0.642 23 A CB -0.379 18.781 19.000 0.267 0.000 0.816 23 A HN 0.461 nan 8.150 nan 0.000 0.453 24 K N -0.034 120.423 120.400 0.095 0.000 2.500 24 K HA 0.225 4.514 4.320 -0.052 0.000 0.206 24 K C 0.932 177.558 176.600 0.044 0.000 1.034 24 K CA 0.047 56.360 56.287 0.044 0.000 1.179 24 K CB 0.240 32.753 32.500 0.022 0.000 0.884 24 K HN 0.443 nan 8.250 nan 0.000 0.493 25 G N 0.785 109.620 108.800 0.059 0.000 2.631 25 G HA2 -0.060 3.868 3.960 -0.052 0.000 0.271 25 G HA3 -0.060 3.868 3.960 -0.052 0.000 0.271 25 G C 0.549 175.479 174.900 0.050 0.000 1.302 25 G CA -0.331 44.802 45.100 0.054 0.000 1.002 25 G HN 0.125 nan 8.290 nan 0.000 0.519 26 E N -0.642 119.588 120.200 0.051 0.000 2.442 26 E HA -0.014 4.305 4.350 -0.052 0.000 0.195 26 E C 1.487 178.132 176.600 0.075 0.000 1.030 26 E CA 0.317 56.749 56.400 0.053 0.000 0.869 26 E CB 0.305 30.032 29.700 0.046 0.000 0.857 26 E HN 0.648 nan 8.360 nan 0.000 0.505 27 R N 0.449 121.003 120.500 0.091 0.000 2.718 27 R HA 0.227 4.536 4.340 -0.052 0.000 0.307 27 R C -0.304 176.092 176.300 0.160 0.000 1.244 27 R CA -0.417 55.763 56.100 0.133 0.000 1.348 27 R CB 0.277 30.655 30.300 0.130 0.000 1.304 27 R HN -0.252 nan 8.270 nan 0.000 0.663 28 Q N 0.951 120.833 119.800 0.136 0.000 2.293 28 Q HA 0.349 4.658 4.340 -0.052 0.000 0.251 28 Q C -0.502 175.594 176.000 0.159 0.000 0.930 28 Q CA -0.022 55.861 55.803 0.133 0.000 0.893 28 Q CB 2.038 30.830 28.738 0.090 0.000 1.215 28 Q HN 0.352 nan 8.270 nan 0.000 0.425 29 S N 2.672 118.466 115.700 0.156 0.000 2.566 29 S HA 0.667 5.106 4.470 -0.052 0.000 0.298 29 S C -2.339 172.247 174.600 -0.024 0.000 1.083 29 S CA -1.149 57.104 58.200 0.089 0.000 0.978 29 S CB 2.056 65.324 63.200 0.115 0.000 1.073 29 S HN 0.445 nan 8.310 nan 0.000 0.491 30 P HA 0.506 nan 4.420 nan 0.000 0.282 30 P C -0.915 176.231 177.300 -0.257 0.000 1.287 30 P CA -0.472 62.319 63.100 -0.515 0.000 0.792 30 P CB 0.650 31.828 31.700 -0.869 0.000 1.163 31 V N -3.936 115.825 119.914 -0.254 0.000 3.141 31 V HA 0.592 4.681 4.120 -0.052 0.000 0.312 31 V C -0.734 175.279 176.094 -0.135 0.000 1.157 31 V CA -1.087 61.093 62.300 -0.201 0.000 1.041 31 V CB 1.462 33.065 31.823 -0.368 0.000 1.071 31 V HN 0.445 nan 8.190 nan 0.000 0.441 32 D N 0.669 120.985 120.400 -0.140 0.000 2.264 32 D HA 0.454 5.063 4.640 -0.052 0.000 0.250 32 D C -0.408 175.776 176.300 -0.193 0.000 1.113 32 D CA -0.217 53.709 54.000 -0.123 0.000 0.871 32 D CB 0.987 41.727 40.800 -0.101 0.000 1.167 32 D HN 0.640 nan 8.370 nan 0.000 0.447 33 I N 3.225 123.650 120.570 -0.242 0.000 2.301 33 I HA 0.137 4.276 4.170 -0.052 0.000 0.292 33 I C -0.056 175.855 176.117 -0.344 0.000 1.046 33 I CA -0.570 60.485 61.300 -0.409 0.000 1.282 33 I CB 0.970 38.529 38.000 -0.736 0.000 1.409 33 I HN 0.365 nan 8.210 nan 0.000 0.484 34 D N 5.033 125.281 120.400 -0.255 0.000 2.411 34 D HA 0.044 4.653 4.640 -0.052 0.000 0.225 34 D C 1.426 177.628 176.300 -0.163 0.000 1.156 34 D CA -0.342 53.571 54.000 -0.145 0.000 0.874 34 D CB 1.153 41.909 40.800 -0.072 0.000 1.034 34 D HN 0.653 nan 8.370 nan 0.000 0.502 35 T N 1.068 115.501 114.554 -0.203 0.000 2.929 35 T HA -0.176 4.143 4.350 -0.052 0.000 0.271 35 T C 1.339 175.897 174.700 -0.237 0.000 1.085 35 T CA 1.033 63.026 62.100 -0.179 0.000 1.125 35 T CB -0.264 68.523 68.868 -0.135 0.000 0.874 35 T HN 0.485 nan 8.240 nan 0.000 0.494 36 H N 0.090 119.184 119.070 0.040 0.000 2.525 36 H HA 0.196 4.721 4.556 -0.052 0.000 0.275 36 H C 1.863 177.204 175.328 0.023 0.000 0.984 36 H CA 1.192 57.261 56.048 0.036 0.000 1.264 36 H CB 0.088 29.862 29.762 0.021 0.000 1.432 36 H HN 0.401 nan 8.280 nan 0.000 0.549 37 T N 0.513 115.117 114.554 0.083 0.000 3.037 37 T HA 0.250 4.569 4.350 -0.052 0.000 0.251 37 T C 1.029 175.744 174.700 0.026 0.000 1.079 37 T CA 0.118 62.245 62.100 0.045 0.000 1.067 37 T CB 0.003 68.886 68.868 0.025 0.000 0.948 37 T HN 0.306 nan 8.240 nan 0.000 0.496 38 A N 2.005 124.837 122.820 0.020 0.000 2.498 38 A HA 0.407 4.696 4.320 -0.052 0.000 0.239 38 A C 0.430 178.045 177.584 0.052 0.000 1.068 38 A CA 0.017 52.083 52.037 0.049 0.000 0.766 38 A CB 0.233 19.313 19.000 0.133 0.000 1.003 38 A HN 0.001 nan 8.150 nan 0.000 0.497 39 K N 1.895 122.322 120.400 0.046 0.000 2.240 39 K HA 0.221 4.510 4.320 -0.052 0.000 0.271 39 K C -1.117 175.487 176.600 0.007 0.000 1.018 39 K CA -0.525 55.781 56.287 0.031 0.000 0.874 39 K CB 0.661 33.171 32.500 0.015 0.000 1.098 39 K HN 0.630 nan 8.250 nan 0.000 0.458 40 Y N 3.337 123.574 120.300 -0.105 0.000 2.544 40 Y HA 0.070 4.588 4.550 -0.052 0.000 0.330 40 Y C -0.308 175.531 175.900 -0.102 0.000 1.136 40 Y CA -0.190 57.813 58.100 -0.162 0.000 1.417 40 Y CB 0.440 38.807 38.460 -0.155 0.000 1.229 40 Y HN 0.482 nan 8.280 nan 0.000 0.532 41 D N 9.099 129.077 120.400 -0.704 0.000 2.454 41 D HA 0.272 4.881 4.640 -0.052 0.000 0.247 41 D C -2.321 173.545 176.300 -0.723 0.000 1.129 41 D CA -2.515 51.159 54.000 -0.543 0.000 0.877 41 D CB 1.748 42.403 40.800 -0.243 0.000 1.082 41 D HN 0.389 nan 8.370 nan 0.000 0.537 42 P HA -0.048 nan 4.420 nan 0.000 0.242 42 P C 0.882 178.057 177.300 -0.208 0.000 1.197 42 P CA 0.347 63.153 63.100 -0.489 0.000 0.765 42 P CB 0.219 31.762 31.700 -0.261 0.000 0.936 43 S N -1.122 114.467 115.700 -0.186 0.000 2.528 43 S HA 0.066 4.505 4.470 -0.052 0.000 0.219 43 S C 0.881 175.442 174.600 -0.066 0.000 0.985 43 S CA -0.273 57.871 58.200 -0.094 0.000 0.914 43 S CB -0.876 62.280 63.200 -0.074 0.000 0.776 43 S HN 0.040 nan 8.310 nan 0.000 0.526 44 L N 2.238 123.406 121.223 -0.091 0.000 2.380 44 L HA 0.354 4.663 4.340 -0.052 0.000 0.273 44 L C 0.207 177.086 176.870 0.014 0.000 1.138 44 L CA -0.404 54.431 54.840 -0.009 0.000 0.832 44 L CB 0.824 42.885 42.059 0.002 0.000 1.124 44 L HN 0.143 nan 8.230 nan 0.000 0.454 45 K N 3.575 124.008 120.400 0.055 0.000 2.090 45 K HA 0.397 4.686 4.320 -0.052 0.000 0.250 45 K C -2.350 174.320 176.600 0.116 0.000 1.004 45 K CA -1.624 54.695 56.287 0.052 0.000 0.919 45 K CB 0.385 32.898 32.500 0.022 0.000 1.045 45 K HN 0.277 nan 8.250 nan 0.000 0.471 46 P HA 0.044 nan 4.420 nan 0.000 0.271 46 P C -0.540 176.792 177.300 0.054 0.000 1.218 46 P CA -0.147 63.017 63.100 0.108 0.000 0.780 46 P CB 0.449 32.176 31.700 0.045 0.000 0.901 47 L N 1.224 122.473 121.223 0.044 0.000 2.467 47 L HA 0.189 4.498 4.340 -0.052 0.000 0.270 47 L C 0.924 177.730 176.870 -0.107 0.000 1.205 47 L CA 0.445 55.220 54.840 -0.108 0.000 0.828 47 L CB 0.357 42.305 42.059 -0.184 0.000 1.101 47 L HN 0.373 nan 8.230 nan 0.000 0.479 48 S N 1.599 117.208 115.700 -0.151 0.000 2.669 48 S HA 0.465 4.904 4.470 -0.052 0.000 0.315 48 S C -0.733 173.736 174.600 -0.219 0.000 1.106 48 S CA -0.577 57.534 58.200 -0.147 0.000 1.107 48 S CB 0.853 63.986 63.200 -0.111 0.000 0.990 48 S HN 0.264 nan 8.310 nan 0.000 0.471 49 V N 5.000 124.754 119.914 -0.267 0.000 2.328 49 V HA 0.456 4.545 4.120 -0.052 0.000 0.278 49 V C -0.233 175.627 176.094 -0.391 0.000 1.021 49 V CA -0.513 61.509 62.300 -0.464 0.000 0.838 49 V CB 1.419 32.894 31.823 -0.580 0.000 0.999 49 V HN 0.852 nan 8.190 nan 0.000 0.447 50 S N 5.347 120.880 115.700 -0.278 0.000 2.516 50 S HA 0.456 4.895 4.470 -0.052 0.000 0.268 50 S C -0.321 174.346 174.600 0.111 0.000 1.251 50 S CA -0.404 57.746 58.200 -0.083 0.000 1.153 50 S CB 0.224 63.405 63.200 -0.032 0.000 1.009 50 S HN 0.645 nan 8.310 nan 0.000 0.479 51 Y N 1.709 121.997 120.300 -0.020 0.000 2.584 51 Y HA 0.133 4.653 4.550 -0.049 0.000 0.254 51 Y C 1.714 177.615 175.900 0.001 0.000 1.177 51 Y CA -1.467 56.622 58.100 -0.017 0.000 1.216 51 Y CB -0.197 38.248 38.460 -0.025 0.000 1.172 51 Y HN 0.589 nan 8.280 nan 0.000 0.529 52 D N -0.814 119.672 120.400 0.143 0.000 2.310 52 D HA -0.145 4.464 4.640 -0.052 0.000 0.212 52 D C 0.885 177.231 176.300 0.077 0.000 0.965 52 D CA 0.952 55.003 54.000 0.085 0.000 0.879 52 D CB 0.129 40.957 40.800 0.047 0.000 0.921 52 D HN 0.292 nan 8.370 nan 0.000 0.510 53 Q N 0.163 120.015 119.800 0.086 0.000 2.219 53 Q HA 0.315 4.623 4.340 -0.052 0.000 0.209 53 Q C 0.431 176.490 176.000 0.098 0.000 0.854 53 Q CA -0.191 55.658 55.803 0.076 0.000 0.960 53 Q CB 1.066 29.840 28.738 0.061 0.000 1.116 53 Q HN 0.297 nan 8.270 nan 0.000 0.500 54 A N 1.417 124.308 122.820 0.118 0.000 2.565 54 A HA 0.153 4.442 4.320 -0.052 0.000 0.237 54 A C 0.073 177.800 177.584 0.237 0.000 1.053 54 A CA 0.709 52.846 52.037 0.166 0.000 0.755 54 A CB 0.183 19.247 19.000 0.108 0.000 0.980 54 A HN 0.075 nan 8.150 nan 0.000 0.506 55 T N 2.553 117.302 114.554 0.324 0.000 2.934 55 T HA 0.447 4.766 4.350 -0.052 0.000 0.328 55 T C 0.144 174.931 174.700 0.145 0.000 1.068 55 T CA -0.020 62.200 62.100 0.201 0.000 1.018 55 T CB 0.519 69.460 68.868 0.121 0.000 1.009 55 T HN 0.952 nan 8.240 nan 0.000 0.471 56 S N 3.238 118.897 115.700 -0.068 0.000 2.584 56 S HA 0.578 5.017 4.470 -0.052 0.000 0.273 56 S C 0.798 175.248 174.600 -0.250 0.000 1.311 56 S CA -0.840 57.025 58.200 -0.560 0.000 1.034 56 S CB 1.024 63.927 63.200 -0.494 0.000 0.939 56 S HN 0.583 nan 8.310 nan 0.000 0.513 57 L N 0.401 121.473 121.223 -0.252 0.000 2.663 57 L HA 0.497 4.806 4.340 -0.052 0.000 0.218 57 L C 1.122 177.962 176.870 -0.050 0.000 1.043 57 L CA 0.005 54.780 54.840 -0.108 0.000 0.876 57 L CB 0.252 42.266 42.059 -0.075 0.000 1.263 57 L HN 0.728 nan 8.230 nan 0.000 0.486 58 R N -0.275 120.187 120.500 -0.062 0.000 2.716 58 R HA 0.539 4.848 4.340 -0.052 0.000 0.271 58 R C -2.067 174.180 176.300 -0.088 0.000 1.028 58 R CA -0.591 55.497 56.100 -0.019 0.000 0.883 58 R CB 2.693 32.964 30.300 -0.048 0.000 1.250 58 R HN -0.022 nan 8.270 nan 0.000 0.465 59 I N 3.305 123.806 120.570 -0.115 0.000 2.498 59 I HA 0.516 4.655 4.170 -0.052 0.000 0.290 59 I C -1.772 174.259 176.117 -0.142 0.000 1.032 59 I CA -0.996 60.156 61.300 -0.246 0.000 1.073 59 I CB 1.732 39.408 38.000 -0.540 0.000 1.251 59 I HN 0.611 nan 8.210 nan 0.000 0.426 60 L N 7.524 128.694 121.223 -0.089 0.000 2.409 60 L HA 0.584 4.893 4.340 -0.052 0.000 0.262 60 L C -1.474 175.400 176.870 0.007 0.000 0.992 60 L CA -0.363 54.449 54.840 -0.048 0.000 0.817 60 L CB 1.939 43.973 42.059 -0.042 0.000 1.350 60 L HN 0.625 nan 8.230 nan 0.000 0.411 61 N N 2.097 120.796 118.700 -0.002 0.000 2.439 61 N HA 0.228 4.937 4.740 -0.052 0.000 0.249 61 N C -0.403 175.103 175.510 -0.007 0.000 1.003 61 N CA -0.300 52.766 53.050 0.027 0.000 0.942 61 N CB 0.754 39.241 38.487 -0.000 0.000 1.115 61 N HN 0.798 nan 8.380 nan 0.000 0.505 62 N N 2.869 121.567 118.700 -0.004 0.000 2.230 62 N HA 0.169 4.878 4.740 -0.052 0.000 0.202 62 N C 0.994 176.363 175.510 -0.235 0.000 1.119 62 N CA 0.316 53.339 53.050 -0.045 0.000 0.851 62 N CB 0.137 38.650 38.487 0.042 0.000 0.990 62 N HN 0.628 nan 8.380 nan 0.000 0.497 63 G N -0.296 108.378 108.800 -0.210 0.000 2.176 63 G HA2 -0.312 3.617 3.960 -0.052 0.000 0.253 63 G HA3 -0.312 3.617 3.960 -0.052 0.000 0.253 63 G C 0.378 175.035 174.900 -0.405 0.000 0.979 63 G CA 0.625 45.528 45.100 -0.329 0.000 0.641 63 G HN 0.638 nan 8.290 nan 0.000 0.530 64 H N -0.617 118.555 119.070 0.170 0.000 3.583 64 H HA 0.692 5.259 4.556 0.018 0.000 0.251 64 H C 1.045 176.501 175.328 0.214 0.000 1.060 64 H CA 0.866 57.088 56.048 0.290 0.000 1.159 64 H CB 0.878 30.774 29.762 0.223 0.000 1.496 64 H HN 1.113 nan 8.280 nan 0.000 0.540 65 A N 0.592 123.524 122.820 0.188 0.000 2.457 65 A HA 0.502 4.791 4.320 -0.052 0.000 0.305 65 A C -1.877 175.819 177.584 0.187 0.000 1.110 65 A CA -0.810 51.303 52.037 0.126 0.000 0.616 65 A CB 0.314 19.289 19.000 -0.041 0.000 1.371 65 A HN 0.203 nan 8.150 nan 0.000 0.525 66 F N 0.356 120.382 119.950 0.126 0.000 2.493 66 F HA 0.741 5.225 4.527 -0.072 0.000 0.329 66 F C -0.574 175.224 175.800 -0.004 0.000 1.126 66 F CA -0.794 57.205 58.000 -0.002 0.000 0.937 66 F CB 1.192 40.127 39.000 -0.108 0.000 1.146 66 F HN 0.483 nan 8.300 nan 0.000 0.442 67 N N 2.612 121.338 118.700 0.043 0.000 2.399 67 N HA 0.550 5.259 4.740 -0.052 0.000 0.295 67 N C -1.492 173.902 175.510 -0.194 0.000 1.048 67 N CA -0.979 52.025 53.050 -0.076 0.000 0.886 67 N CB 2.570 41.025 38.487 -0.053 0.000 1.185 67 N HN 0.431 nan 8.380 nan 0.000 0.487 68 V N 2.365 122.008 119.914 -0.451 0.000 2.370 68 V HA 0.203 4.292 4.120 -0.052 0.000 0.279 68 V C -0.024 175.825 176.094 -0.408 0.000 1.029 68 V CA -0.437 61.503 62.300 -0.600 0.000 0.870 68 V CB 0.968 32.104 31.823 -1.146 0.000 0.984 68 V HN 0.664 nan 8.190 nan 0.000 0.451 69 E N 3.775 123.793 120.200 -0.304 0.000 2.222 69 E HA 0.656 4.975 4.350 -0.052 0.000 0.272 69 E C -1.367 175.042 176.600 -0.319 0.000 0.982 69 E CA -0.436 55.875 56.400 -0.147 0.000 0.842 69 E CB 1.958 31.600 29.700 -0.097 0.000 1.144 69 E HN 0.490 nan 8.360 nan 0.000 0.397 70 F N 0.340 120.275 119.950 -0.025 0.000 2.598 70 F HA 0.191 4.687 4.527 -0.051 0.000 0.327 70 F C 0.173 175.993 175.800 0.032 0.000 1.057 70 F CA -1.012 56.996 58.000 0.012 0.000 0.957 70 F CB 1.329 40.330 39.000 0.001 0.000 1.278 70 F HN 0.300 nan 8.300 nan 0.000 0.484 71 D N 1.417 121.951 120.400 0.224 0.000 2.339 71 D HA 0.085 4.694 4.640 -0.052 0.000 0.256 71 D C -0.142 176.273 176.300 0.193 0.000 1.214 71 D CA -0.091 54.006 54.000 0.161 0.000 0.877 71 D CB 0.531 41.402 40.800 0.119 0.000 1.111 71 D HN 0.533 nan 8.370 nan 0.000 0.478 72 D N 1.101 121.629 120.400 0.214 0.000 2.559 72 D HA -0.045 4.564 4.640 -0.052 0.000 0.234 72 D C 0.808 177.272 176.300 0.273 0.000 1.226 72 D CA -0.222 53.932 54.000 0.257 0.000 0.830 72 D CB -0.330 40.737 40.800 0.446 0.000 1.028 72 D HN 0.195 nan 8.370 nan 0.000 0.492 73 S N -0.946 114.866 115.700 0.187 0.000 2.522 73 S HA 0.019 4.458 4.470 -0.052 0.000 0.227 73 S C 0.677 175.353 174.600 0.126 0.000 0.986 73 S CA 0.082 58.379 58.200 0.162 0.000 0.929 73 S CB -0.117 63.152 63.200 0.115 0.000 0.769 73 S HN 0.345 nan 8.310 nan 0.000 0.529 74 Q N -0.211 119.647 119.800 0.097 0.000 2.590 74 Q HA 0.352 4.661 4.340 -0.052 0.000 0.295 74 Q C -1.901 174.109 176.000 0.017 0.000 0.973 74 Q CA -0.991 54.844 55.803 0.052 0.000 0.768 74 Q CB 0.748 29.513 28.738 0.046 0.000 1.479 74 Q HN -0.027 nan 8.270 nan 0.000 0.419 75 D N 1.298 121.693 120.400 -0.009 0.000 2.745 75 D HA 0.062 4.671 4.640 -0.052 0.000 0.229 75 D C 0.205 176.508 176.300 0.005 0.000 1.088 75 D CA 0.541 54.523 54.000 -0.030 0.000 1.054 75 D CB 0.247 41.021 40.800 -0.043 0.000 1.132 75 D HN 0.303 nan 8.370 nan 0.000 0.464 76 K N 0.210 120.625 120.400 0.025 0.000 2.078 76 K HA 0.181 4.470 4.320 -0.052 0.000 0.203 76 K C 0.681 177.320 176.600 0.064 0.000 1.043 76 K CA 0.493 56.811 56.287 0.051 0.000 0.960 76 K CB 0.495 33.039 32.500 0.074 0.000 0.761 76 K HN 0.139 nan 8.250 nan 0.000 0.448 77 A N 1.605 124.459 122.820 0.056 0.000 2.310 77 A HA 0.493 4.782 4.320 -0.052 0.000 0.304 77 A C -0.675 177.005 177.584 0.160 0.000 1.231 77 A CA -0.670 51.436 52.037 0.114 0.000 0.799 77 A CB 0.711 19.647 19.000 -0.106 0.000 1.162 77 A HN 0.048 nan 8.150 nan 0.000 0.486 78 V N 0.841 120.874 119.914 0.198 0.000 3.040 78 V HA 0.913 5.002 4.120 -0.052 0.000 0.312 78 V C -1.082 175.045 176.094 0.055 0.000 1.115 78 V CA -1.002 61.376 62.300 0.129 0.000 0.998 78 V CB 1.705 33.537 31.823 0.015 0.000 1.042 78 V HN 1.016 nan 8.190 nan 0.000 0.433 79 L N 3.313 124.518 121.223 -0.031 0.000 2.346 79 L HA 0.916 5.225 4.340 -0.052 0.000 0.276 79 L C -0.348 176.426 176.870 -0.160 0.000 1.006 79 L CA 0.016 54.713 54.840 -0.239 0.000 0.817 79 L CB 1.513 43.198 42.059 -0.623 0.000 1.272 79 L HN 1.130 nan 8.230 nan 0.000 0.421 80 K N 2.894 123.189 120.400 -0.174 0.000 2.556 80 K HA 0.895 5.184 4.320 -0.052 0.000 0.289 80 K C -0.122 176.394 176.600 -0.140 0.000 1.040 80 K CA -0.552 55.669 56.287 -0.111 0.000 0.894 80 K CB 0.833 33.305 32.500 -0.047 0.000 1.547 80 K HN 1.067 nan 8.250 nan 0.000 0.417 81 G N -0.381 108.360 108.800 -0.098 0.000 2.553 81 G HA2 0.145 4.074 3.960 -0.052 0.000 0.242 81 G HA3 0.145 4.074 3.960 -0.052 0.000 0.242 81 G C 0.627 175.458 174.900 -0.115 0.000 1.277 81 G CA 0.638 45.688 45.100 -0.084 0.000 0.910 81 G HN 1.866 nan 8.290 nan 0.000 0.576 82 G N -0.667 108.092 108.800 -0.068 0.000 2.596 82 G HA2 -0.033 3.896 3.960 -0.052 0.000 0.295 82 G HA3 -0.033 3.896 3.960 -0.052 0.000 0.295 82 G C -0.490 174.398 174.900 -0.020 0.000 1.240 82 G CA 1.727 46.791 45.100 -0.060 0.000 0.985 82 G HN 1.581 nan 8.290 nan 0.000 0.555 83 P HA 0.301 nan 4.420 nan 0.000 0.262 83 P C 0.575 177.832 177.300 -0.072 0.000 1.304 83 P CA 0.169 63.251 63.100 -0.031 0.000 0.859 83 P CB 0.002 31.700 31.700 -0.005 0.000 1.310 84 L N 0.312 121.459 121.223 -0.126 0.000 2.379 84 L HA 0.415 4.724 4.340 -0.052 0.000 0.269 84 L C 0.225 177.097 176.870 0.003 0.000 1.084 84 L CA -0.476 54.301 54.840 -0.105 0.000 0.802 84 L CB 0.587 42.477 42.059 -0.282 0.000 1.175 84 L HN -0.235 nan 8.230 nan 0.000 0.448 85 D N 2.005 122.457 120.400 0.086 0.000 2.408 85 D HA 0.556 5.165 4.640 -0.052 0.000 0.243 85 D C 0.304 176.668 176.300 0.107 0.000 1.075 85 D CA 0.258 54.299 54.000 0.069 0.000 0.832 85 D CB 1.967 42.795 40.800 0.047 0.000 1.162 85 D HN 0.784 nan 8.370 nan 0.000 0.515 86 G N 1.856 110.684 108.800 0.046 0.000 2.710 86 G HA2 -0.144 3.785 3.960 -0.052 0.000 0.668 86 G HA3 -0.144 3.785 3.960 -0.052 0.000 0.668 86 G C -0.526 174.410 174.900 0.061 0.000 1.320 86 G CA -0.947 44.146 45.100 -0.012 0.000 0.860 86 G HN 0.412 nan 8.290 nan 0.000 0.538 87 T N 0.935 115.452 114.554 -0.062 0.000 2.767 87 T HA 0.595 4.914 4.350 -0.052 0.000 0.288 87 T C -0.892 173.690 174.700 -0.197 0.000 0.963 87 T CA 0.107 62.173 62.100 -0.058 0.000 1.019 87 T CB 1.061 69.860 68.868 -0.115 0.000 0.923 87 T HN 0.489 nan 8.240 nan 0.000 0.468 88 Y N 1.879 122.074 120.300 -0.176 0.000 2.328 88 Y HA 0.428 4.946 4.550 -0.053 0.000 0.336 88 Y C 0.839 176.642 175.900 -0.162 0.000 0.960 88 Y CA -1.059 56.934 58.100 -0.178 0.000 1.134 88 Y CB 1.167 39.547 38.460 -0.133 0.000 1.166 88 Y HN 0.351 nan 8.280 nan 0.000 0.464 89 R N 2.918 123.254 120.500 -0.273 0.000 2.254 89 R HA 0.310 4.619 4.340 -0.052 0.000 0.318 89 R C -0.817 175.409 176.300 -0.123 0.000 1.031 89 R CA -1.073 54.845 56.100 -0.303 0.000 0.905 89 R CB 1.078 30.949 30.300 -0.715 0.000 1.050 89 R HN 0.558 nan 8.270 nan 0.000 0.456 90 L N 4.600 125.801 121.223 -0.038 0.000 2.462 90 L HA 0.051 4.360 4.340 -0.052 0.000 0.272 90 L C 0.652 177.460 176.870 -0.104 0.000 1.166 90 L CA 0.837 55.499 54.840 -0.296 0.000 0.880 90 L CB 0.427 42.158 42.059 -0.547 0.000 1.142 90 L HN 0.785 nan 8.230 nan 0.000 0.473 91 I N 2.569 123.142 120.570 0.003 0.000 2.947 91 I HA 0.154 4.293 4.170 -0.052 0.000 0.263 91 I C -0.141 176.068 176.117 0.153 0.000 1.130 91 I CA 0.138 61.535 61.300 0.162 0.000 1.448 91 I CB 0.295 38.439 38.000 0.239 0.000 1.222 91 I HN 0.903 nan 8.210 nan 0.000 0.453 92 Q N 0.274 120.125 119.800 0.085 0.000 2.575 92 Q HA 0.402 4.711 4.340 -0.052 0.000 0.290 92 Q C -1.196 174.886 176.000 0.136 0.000 0.963 92 Q CA -0.793 55.098 55.803 0.146 0.000 0.783 92 Q CB 1.439 30.201 28.738 0.040 0.000 1.467 92 Q HN 0.194 nan 8.270 nan 0.000 0.402 93 F N -1.079 118.935 119.950 0.106 0.000 2.577 93 F HA 0.932 5.431 4.527 -0.046 0.000 0.318 93 F C -0.758 174.963 175.800 -0.133 0.000 1.065 93 F CA -0.570 57.377 58.000 -0.089 0.000 0.929 93 F CB 1.932 40.847 39.000 -0.141 0.000 1.237 93 F HN 0.869 nan 8.300 nan 0.000 0.468 94 H N -0.482 118.603 119.070 0.024 0.000 2.918 94 H HA 0.609 5.137 4.556 -0.046 0.000 0.303 94 H C -2.263 172.855 175.328 -0.351 0.000 1.380 94 H CA -1.116 54.798 56.048 -0.223 0.000 1.134 94 H CB 1.594 31.247 29.762 -0.183 0.000 1.842 94 H HN 0.665 nan 8.280 nan 0.000 0.533 95 F N -0.330 119.527 119.950 -0.155 0.000 2.631 95 F HA 0.494 4.986 4.527 -0.059 0.000 0.328 95 F C 0.128 175.923 175.800 -0.008 0.000 1.067 95 F CA -0.670 57.341 58.000 0.018 0.000 0.969 95 F CB 1.868 40.963 39.000 0.159 0.000 1.332 95 F HN 0.406 nan 8.300 nan 0.000 0.490 96 H N -0.008 119.373 119.070 0.518 0.000 2.589 96 H HA 0.354 4.882 4.556 -0.046 0.000 0.351 96 H C -1.455 174.178 175.328 0.509 0.000 1.074 96 H CA -0.839 55.393 56.048 0.307 0.000 1.203 96 H CB 2.104 32.010 29.762 0.239 0.000 1.558 96 H HN 0.798 nan 8.280 nan 0.000 0.522 97 W N 1.800 123.339 121.300 0.400 0.000 3.003 97 W HA 0.695 5.313 4.660 -0.071 0.000 0.362 97 W C -0.906 175.839 176.519 0.377 0.000 1.213 97 W CA -1.271 56.283 57.345 0.349 0.000 1.157 97 W CB 0.498 30.189 29.460 0.386 0.000 1.493 97 W HN 0.687 nan 8.180 nan 0.000 0.589 98 G N -0.351 108.749 108.800 0.500 0.000 2.735 98 G HA2 0.439 4.368 3.960 -0.052 0.000 0.301 98 G HA3 0.439 4.368 3.960 -0.052 0.000 0.301 98 G C 0.138 175.273 174.900 0.392 0.000 1.279 98 G CA -0.425 44.923 45.100 0.412 0.000 1.019 98 G HN 0.924 nan 8.290 nan 0.000 0.497 99 S N -1.441 114.445 115.700 0.310 0.000 2.470 99 S HA 0.250 4.689 4.470 -0.052 0.000 0.225 99 S C 0.691 175.400 174.600 0.182 0.000 1.006 99 S CA 0.215 58.557 58.200 0.236 0.000 0.934 99 S CB -0.338 62.980 63.200 0.195 0.000 0.778 99 S HN 0.321 nan 8.310 nan 0.000 0.517 100 L N 0.728 122.052 121.223 0.167 0.000 2.350 100 L HA 0.519 4.828 4.340 -0.052 0.000 0.260 100 L C -0.032 176.892 176.870 0.090 0.000 1.015 100 L CA -0.928 53.978 54.840 0.109 0.000 0.821 100 L CB 1.279 43.390 42.059 0.087 0.000 1.370 100 L HN -0.211 nan 8.230 nan 0.000 0.416 101 D N 1.056 121.489 120.400 0.055 0.000 2.310 101 D HA -0.064 4.545 4.640 -0.052 0.000 0.212 101 D C 1.621 177.928 176.300 0.012 0.000 0.965 101 D CA 1.117 55.140 54.000 0.037 0.000 0.879 101 D CB 0.091 40.902 40.800 0.018 0.000 0.921 101 D HN 0.814 nan 8.370 nan 0.000 0.510 102 G N 0.036 108.836 108.800 -0.001 0.000 3.141 102 G HA2 0.044 3.973 3.960 -0.052 0.000 0.218 102 G HA3 0.044 3.973 3.960 -0.052 0.000 0.218 102 G C 0.408 175.257 174.900 -0.084 0.000 1.170 102 G CA -0.170 44.901 45.100 -0.049 0.000 0.769 102 G HN 0.321 nan 8.290 nan 0.000 0.546 103 Q N -2.998 116.761 119.800 -0.068 0.000 2.511 103 Q HA 0.661 4.970 4.340 -0.052 0.000 0.289 103 Q C 0.154 176.030 176.000 -0.207 0.000 1.021 103 Q CA -0.574 55.098 55.803 -0.219 0.000 0.785 103 Q CB 1.731 30.368 28.738 -0.168 0.000 1.472 103 Q HN 0.316 nan 8.270 nan 0.000 0.411 104 G N 0.584 109.017 108.800 -0.612 0.000 3.675 104 G HA2 -0.172 3.757 3.960 -0.052 0.000 0.206 104 G HA3 -0.172 3.757 3.960 -0.052 0.000 0.206 104 G C 0.103 174.896 174.900 -0.178 0.000 1.086 104 G CA 0.057 44.994 45.100 -0.273 0.000 0.894 104 G HN 1.116 nan 8.290 nan 0.000 0.412 105 S N 0.606 116.252 115.700 -0.091 0.000 2.584 105 S HA 0.556 4.995 4.470 -0.052 0.000 0.270 105 S C 0.847 175.460 174.600 0.023 0.000 1.346 105 S CA 0.790 59.087 58.200 0.160 0.000 1.018 105 S CB 1.975 65.440 63.200 0.442 0.000 0.899 105 S HN 0.421 nan 8.310 nan 0.000 0.542 106 E N 0.658 120.955 120.200 0.161 0.000 2.094 106 E HA 0.044 4.363 4.350 -0.052 0.000 0.193 106 E C -0.111 176.456 176.600 -0.056 0.000 0.950 106 E CA 0.384 56.818 56.400 0.057 0.000 0.842 106 E CB -0.190 29.492 29.700 -0.030 0.000 0.816 106 E HN 0.786 nan 8.360 nan 0.000 0.465 107 H N 0.717 119.890 119.070 0.172 0.000 2.690 107 H HA 0.132 4.656 4.556 -0.052 0.000 0.365 107 H C 0.096 175.592 175.328 0.281 0.000 1.142 107 H CA 0.515 56.674 56.048 0.185 0.000 1.417 107 H CB 0.868 30.759 29.762 0.214 0.000 1.446 107 H HN 0.029 nan 8.280 nan 0.000 0.599 108 T N -1.001 113.675 114.554 0.204 0.000 2.906 108 T HA 0.586 4.905 4.350 -0.052 0.000 0.295 108 T C -0.905 173.758 174.700 -0.062 0.000 1.061 108 T CA -1.035 61.071 62.100 0.010 0.000 1.000 108 T CB 1.154 69.981 68.868 -0.068 0.000 1.103 108 T HN 0.280 nan 8.240 nan 0.000 0.486 109 V N 2.690 122.511 119.914 -0.155 0.000 2.334 109 V HA 0.360 4.449 4.120 -0.052 0.000 0.281 109 V C -0.364 175.644 176.094 -0.143 0.000 1.016 109 V CA -0.612 61.579 62.300 -0.182 0.000 0.832 109 V CB 0.649 32.399 31.823 -0.122 0.000 0.999 109 V HN 1.119 nan 8.190 nan 0.000 0.439 110 D N 4.849 125.168 120.400 -0.135 0.000 2.689 110 D HA -0.180 4.429 4.640 -0.052 0.000 0.237 110 D C 1.075 177.328 176.300 -0.079 0.000 1.148 110 D CA 0.918 54.873 54.000 -0.074 0.000 0.656 110 D CB -0.457 40.327 40.800 -0.027 0.000 1.050 110 D HN 0.854 nan 8.370 nan 0.000 0.426 111 K N -2.764 117.579 120.400 -0.095 0.000 3.529 111 K HA -0.269 4.020 4.320 -0.052 0.000 0.313 111 K C 0.582 177.101 176.600 -0.135 0.000 1.316 111 K CA 1.254 57.483 56.287 -0.097 0.000 0.988 111 K CB -1.205 31.253 32.500 -0.071 0.000 1.252 111 K HN 0.539 nan 8.250 nan 0.000 0.438 112 K N 2.358 122.650 120.400 -0.179 0.000 2.339 112 K HA 0.129 4.418 4.320 -0.052 0.000 0.286 112 K C -0.295 176.099 176.600 -0.342 0.000 1.050 112 K CA 0.098 56.217 56.287 -0.280 0.000 0.956 112 K CB 0.533 32.820 32.500 -0.354 0.000 0.990 112 K HN -0.004 nan 8.250 nan 0.000 0.475 113 K N 3.207 123.402 120.400 -0.342 0.000 2.156 113 K HA 0.203 4.492 4.320 -0.052 0.000 0.271 113 K C -0.887 175.479 176.600 -0.390 0.000 0.995 113 K CA -0.593 55.512 56.287 -0.303 0.000 0.890 113 K CB 0.907 33.234 32.500 -0.289 0.000 1.073 113 K HN 0.376 nan 8.250 nan 0.000 0.454 114 Y N -0.242 119.959 120.300 -0.165 0.000 2.519 114 Y HA 0.234 4.752 4.550 -0.053 0.000 0.324 114 Y C 1.244 177.139 175.900 -0.007 0.000 1.214 114 Y CA -0.238 57.822 58.100 -0.067 0.000 1.260 114 Y CB 1.381 39.847 38.460 0.010 0.000 1.311 114 Y HN 0.738 nan 8.280 nan 0.000 0.505 115 A N 0.894 123.854 122.820 0.233 0.000 2.014 115 A HA 0.413 4.702 4.320 -0.052 0.000 0.218 115 A C 0.685 178.417 177.584 0.247 0.000 1.163 115 A CA 1.485 53.620 52.037 0.164 0.000 0.652 115 A CB -0.472 18.599 19.000 0.119 0.000 0.808 115 A HN 0.719 nan 8.150 nan 0.000 0.449 116 A N -1.500 121.516 122.820 0.326 0.000 2.586 116 A HA 0.659 4.947 4.320 -0.052 0.000 0.290 116 A C -1.062 176.790 177.584 0.448 0.000 1.086 116 A CA -0.383 51.915 52.037 0.435 0.000 0.665 116 A CB 0.772 20.065 19.000 0.489 0.000 1.279 116 A HN 0.173 nan 8.150 nan 0.000 0.423 117 E N 0.405 120.881 120.200 0.460 0.000 2.260 117 E HA 0.483 4.802 4.350 -0.052 0.000 0.266 117 E C -1.761 174.944 176.600 0.175 0.000 0.887 117 E CA -0.677 55.902 56.400 0.299 0.000 0.777 117 E CB 1.560 31.401 29.700 0.236 0.000 1.205 117 E HN 0.681 nan 8.360 nan 0.000 0.414 118 L N 4.949 126.219 121.223 0.078 0.000 2.305 118 L HA 0.339 4.648 4.340 -0.052 0.000 0.281 118 L C -1.349 175.436 176.870 -0.142 0.000 1.085 118 L CA 0.114 54.800 54.840 -0.256 0.000 0.813 118 L CB 0.591 42.480 42.059 -0.282 0.000 1.157 118 L HN 0.607 nan 8.230 nan 0.000 0.436 119 H N 5.562 124.467 119.070 -0.274 0.000 2.646 119 H HA 0.446 4.970 4.556 -0.053 0.000 0.328 119 H C -0.992 174.212 175.328 -0.207 0.000 0.998 119 H CA -0.912 55.037 56.048 -0.165 0.000 1.225 119 H CB 1.250 30.969 29.762 -0.071 0.000 1.457 119 H HN 0.498 nan 8.280 nan 0.000 0.505 120 L N 4.427 125.678 121.223 0.047 0.000 2.255 120 L HA 0.245 4.554 4.340 -0.052 0.000 0.289 120 L C -0.329 176.518 176.870 -0.038 0.000 1.046 120 L CA -0.707 54.134 54.840 0.002 0.000 0.816 120 L CB 1.006 43.096 42.059 0.052 0.000 1.197 120 L HN 0.372 nan 8.230 nan 0.000 0.427 121 V N 3.027 122.894 119.914 -0.080 0.000 2.406 121 V HA 0.317 4.406 4.120 -0.052 0.000 0.272 121 V C -0.400 175.651 176.094 -0.071 0.000 1.043 121 V CA -0.586 61.727 62.300 0.022 0.000 0.915 121 V CB 0.599 32.520 31.823 0.163 0.000 0.988 121 V HN 0.631 nan 8.190 nan 0.000 0.466 122 H N 3.527 122.695 119.070 0.163 0.000 2.690 122 H HA 0.653 5.180 4.556 -0.049 0.000 0.368 122 H C -0.733 174.829 175.328 0.391 0.000 1.150 122 H CA -0.715 55.457 56.048 0.207 0.000 1.174 122 H CB 1.597 31.430 29.762 0.119 0.000 1.684 122 H HN 0.787 nan 8.280 nan 0.000 0.538 123 W N 1.294 122.825 121.300 0.385 0.000 2.736 123 W HA 0.423 5.051 4.660 -0.052 0.000 0.335 123 W C -0.753 175.769 176.519 0.005 0.000 1.059 123 W CA -0.926 56.568 57.345 0.249 0.000 1.226 123 W CB 0.961 30.573 29.460 0.252 0.000 1.416 123 W HN 0.461 nan 8.180 nan 0.000 0.505 124 N N 3.247 121.934 118.700 -0.021 0.000 2.438 124 N HA 0.004 4.713 4.740 -0.052 0.000 0.267 124 N C 0.659 176.061 175.510 -0.181 0.000 1.222 124 N CA 0.543 53.222 53.050 -0.619 0.000 0.930 124 N CB 0.877 39.021 38.487 -0.572 0.000 1.083 124 N HN 0.539 nan 8.380 nan 0.000 0.476 128 Y N 1.846 122.197 120.300 0.084 0.000 2.466 128 Y HA 0.361 4.880 4.550 -0.052 0.000 0.272 128 Y C 1.857 177.821 175.900 0.106 0.000 1.169 128 Y CA 0.505 58.651 58.100 0.076 0.000 1.285 128 Y CB 0.661 39.138 38.460 0.028 0.000 1.078 128 Y HN 0.438 nan 8.280 nan 0.000 0.523 129 G N 0.730 109.727 108.800 0.328 0.000 2.451 129 G HA2 -0.388 3.540 3.960 -0.052 0.000 0.253 129 G HA3 -0.388 3.540 3.960 -0.052 0.000 0.253 129 G C -0.024 174.918 174.900 0.069 0.000 1.033 129 G CA 1.062 46.324 45.100 0.270 0.000 0.633 129 G HN 0.558 nan 8.290 nan 0.000 0.537 130 D N -2.496 117.750 120.400 -0.256 0.000 2.583 130 D HA 0.563 5.172 4.640 -0.052 0.000 0.248 130 D C 0.568 176.307 176.300 -0.935 0.000 1.209 130 D CA -0.402 53.141 54.000 -0.762 0.000 0.848 130 D CB 0.025 40.626 40.800 -0.331 0.000 1.431 130 D HN 0.164 nan 8.370 nan 0.000 0.436 131 F N 1.048 120.242 119.950 -1.259 0.000 2.102 131 F HA 0.068 4.566 4.527 -0.048 0.000 0.298 131 F C 2.206 177.782 175.800 -0.374 0.000 1.105 131 F CA 2.410 59.897 58.000 -0.856 0.000 1.239 131 F CB -0.450 38.136 39.000 -0.689 0.000 0.991 131 F HN 0.528 nan 8.300 nan 0.000 0.474 132 G N 0.383 109.043 108.800 -0.234 0.000 2.442 132 G HA2 -0.250 3.679 3.960 -0.052 0.000 0.219 132 G HA3 -0.250 3.679 3.960 -0.052 0.000 0.219 132 G C 1.711 176.459 174.900 -0.254 0.000 1.141 132 G CA 0.858 45.839 45.100 -0.198 0.000 0.763 132 G HN 0.200 nan 8.290 nan 0.000 0.554 133 K N 0.835 121.093 120.400 -0.237 0.000 2.076 133 K HA 0.231 4.520 4.320 -0.052 0.000 0.204 133 K C 2.867 179.284 176.600 -0.306 0.000 1.051 133 K CA 0.981 57.147 56.287 -0.201 0.000 0.949 133 K CB -0.970 31.476 32.500 -0.089 0.000 0.726 133 K HN 0.226 nan 8.250 nan 0.000 0.443 134 A N 1.703 124.358 122.820 -0.276 0.000 1.917 134 A HA -0.162 4.127 4.320 -0.052 0.000 0.219 134 A C 2.303 179.657 177.584 -0.383 0.000 1.182 134 A CA 2.264 54.144 52.037 -0.262 0.000 0.633 134 A CB -1.000 17.997 19.000 -0.005 0.000 0.819 134 A HN 0.164 nan 8.150 nan 0.000 0.448 135 V N -3.058 116.567 119.914 -0.482 0.000 2.867 135 V HA -0.169 3.920 4.120 -0.052 0.000 0.260 135 V C 1.691 177.622 176.094 -0.271 0.000 1.099 135 V CA 1.988 64.052 62.300 -0.394 0.000 1.122 135 V CB -0.779 30.776 31.823 -0.447 0.000 0.708 135 V HN 0.502 nan 8.190 nan 0.000 0.490 136 Q N 0.116 119.743 119.800 -0.288 0.000 2.403 136 Q HA 0.208 4.517 4.340 -0.052 0.000 0.203 136 Q C 0.327 176.174 176.000 -0.257 0.000 0.932 136 Q CA 0.456 56.121 55.803 -0.231 0.000 0.945 136 Q CB 0.217 28.833 28.738 -0.203 0.000 1.045 136 Q HN 0.720 nan 8.270 nan 0.000 0.511 137 Q N 0.095 119.692 119.800 -0.339 0.000 2.306 137 Q HA 0.259 4.568 4.340 -0.052 0.000 0.265 137 Q C -1.785 174.123 176.000 -0.154 0.000 1.022 137 Q CA -2.002 53.606 55.803 -0.325 0.000 0.853 137 Q CB 1.446 29.756 28.738 -0.714 0.000 1.327 137 Q HN -0.084 nan 8.270 nan 0.000 0.449 138 P HA -0.109 nan 4.420 nan 0.000 0.226 138 P C 0.107 177.425 177.300 0.030 0.000 1.153 138 P CA 1.174 64.267 63.100 -0.011 0.000 0.777 138 P CB 0.426 32.131 31.700 0.008 0.000 0.794 139 D N -1.545 118.903 120.400 0.080 0.000 2.538 139 D HA 0.125 4.734 4.640 -0.052 0.000 0.231 139 D C 1.639 178.108 176.300 0.282 0.000 1.229 139 D CA -0.384 53.724 54.000 0.179 0.000 0.828 139 D CB -0.949 39.978 40.800 0.213 0.000 1.035 139 D HN 0.003 nan 8.370 nan 0.000 0.495 140 G N 0.439 109.322 108.800 0.140 0.000 2.408 140 G HA2 0.049 3.978 3.960 -0.052 0.000 0.217 140 G HA3 0.049 3.978 3.960 -0.052 0.000 0.217 140 G C 0.692 175.751 174.900 0.264 0.000 1.150 140 G CA 0.390 45.577 45.100 0.144 0.000 0.776 140 G HN 0.281 nan 8.290 nan 0.000 0.542 141 L N -0.274 121.080 121.223 0.217 0.000 2.341 141 L HA 0.723 5.032 4.340 -0.052 0.000 0.267 141 L C -0.651 176.291 176.870 0.120 0.000 1.009 141 L CA -1.087 53.901 54.840 0.245 0.000 0.819 141 L CB 2.390 44.487 42.059 0.064 0.000 1.323 141 L HN 0.058 nan 8.230 nan 0.000 0.425 142 A N 2.148 124.996 122.820 0.046 0.000 2.332 142 A HA 0.715 5.004 4.320 -0.052 0.000 0.300 142 A C -0.960 176.502 177.584 -0.204 0.000 1.153 142 A CA -0.435 51.410 52.037 -0.320 0.000 0.764 142 A CB 1.369 19.920 19.000 -0.749 0.000 1.174 142 A HN 0.343 nan 8.150 nan 0.000 0.467 143 V N 3.242 122.883 119.914 -0.454 0.000 2.417 143 V HA 0.399 4.488 4.120 -0.052 0.000 0.291 143 V C -0.445 175.490 176.094 -0.265 0.000 1.024 143 V CA -0.594 61.444 62.300 -0.436 0.000 0.861 143 V CB 1.406 32.614 31.823 -1.026 0.000 0.985 143 V HN 0.796 nan 8.190 nan 0.000 0.436 144 L N 4.789 125.997 121.223 -0.026 0.000 2.257 144 L HA 0.780 5.089 4.340 -0.052 0.000 0.290 144 L C 0.577 177.522 176.870 0.125 0.000 1.044 144 L CA 0.403 55.257 54.840 0.023 0.000 0.810 144 L CB 0.836 42.933 42.059 0.063 0.000 1.193 144 L HN 0.747 nan 8.230 nan 0.000 0.425 145 G N 6.387 115.299 108.800 0.187 0.000 2.372 145 G HA2 0.635 4.564 3.960 -0.052 0.000 0.323 145 G HA3 0.635 4.564 3.960 -0.052 0.000 0.323 145 G C -0.897 173.974 174.900 -0.049 0.000 1.152 145 G CA -0.453 44.791 45.100 0.241 0.000 0.906 145 G HN 0.572 nan 8.290 nan 0.000 0.460 146 I N 1.429 121.945 120.570 -0.090 0.000 2.498 146 I HA 0.350 4.489 4.170 -0.052 0.000 0.290 146 I C -0.880 175.152 176.117 -0.142 0.000 1.032 146 I CA -0.669 60.556 61.300 -0.126 0.000 1.073 146 I CB 2.167 40.158 38.000 -0.015 0.000 1.251 146 I HN 0.226 nan 8.210 nan 0.000 0.426 147 F N 5.480 125.409 119.950 -0.035 0.000 2.375 147 F HA 0.459 4.955 4.527 -0.052 0.000 0.333 147 F C -0.044 175.698 175.800 -0.098 0.000 1.104 147 F CA -0.501 57.393 58.000 -0.177 0.000 1.149 147 F CB 0.977 39.517 39.000 -0.766 0.000 1.190 147 F HN 0.163 nan 8.300 nan 0.000 0.533 148 L N 3.086 124.455 121.223 0.243 0.000 2.322 148 L HA 0.450 4.758 4.340 -0.052 0.000 0.281 148 L C -0.447 176.570 176.870 0.245 0.000 1.014 148 L CA -0.591 54.376 54.840 0.211 0.000 0.815 148 L CB 1.639 43.841 42.059 0.239 0.000 1.247 148 L HN 0.587 nan 8.230 nan 0.000 0.421 149 K N 1.982 122.508 120.400 0.210 0.000 2.267 149 K HA 0.784 5.073 4.320 -0.052 0.000 0.246 149 K C -1.166 175.499 176.600 0.107 0.000 0.954 149 K CA -0.936 55.487 56.287 0.227 0.000 0.824 149 K CB 1.921 34.589 32.500 0.279 0.000 1.167 149 K HN 0.155 nan 8.250 nan 0.000 0.431 150 V N 2.062 122.017 119.914 0.067 0.000 2.455 150 V HA 0.461 4.550 4.120 -0.052 0.000 0.273 150 V C 0.563 176.669 176.094 0.020 0.000 1.045 150 V CA 0.643 62.955 62.300 0.019 0.000 0.976 150 V CB 0.188 32.012 31.823 0.001 0.000 0.993 150 V HN 1.080 nan 8.190 nan 0.000 0.475 151 G N 3.342 112.149 108.800 0.012 0.000 2.929 151 G HA2 0.249 4.178 3.960 -0.052 0.000 0.123 151 G HA3 0.249 4.178 3.960 -0.052 0.000 0.123 151 G C -0.238 174.665 174.900 0.004 0.000 1.212 151 G CA -0.249 44.859 45.100 0.013 0.000 1.238 151 G HN 0.504 nan 8.290 nan 0.000 0.617 152 S N 0.820 116.525 115.700 0.010 0.000 2.568 152 S HA 0.511 4.950 4.470 -0.052 0.000 0.282 152 S C 0.789 175.392 174.600 0.005 0.000 1.338 152 S CA 0.233 58.438 58.200 0.008 0.000 1.045 152 S CB 0.823 64.032 63.200 0.015 0.000 0.873 152 S HN 1.099 nan 8.310 nan 0.000 0.516 153 A N 2.671 125.492 122.820 0.002 0.000 2.445 153 A HA 0.386 4.675 4.320 -0.052 0.000 0.242 153 A C 0.166 177.762 177.584 0.020 0.000 1.075 153 A CA -0.155 51.882 52.037 0.001 0.000 0.777 153 A CB 0.122 19.123 19.000 0.002 0.000 1.013 153 A HN 0.629 nan 8.150 nan 0.000 0.493 154 K N 2.640 123.058 120.400 0.030 0.000 2.281 154 K HA 0.463 4.752 4.320 -0.052 0.000 0.272 154 K C -2.325 174.320 176.600 0.075 0.000 1.048 154 K CA -1.965 54.357 56.287 0.059 0.000 0.898 154 K CB 1.193 33.742 32.500 0.083 0.000 1.128 154 K HN 0.289 nan 8.250 nan 0.000 0.460 155 P HA -0.107 nan 4.420 nan 0.000 0.215 155 P C 0.893 178.260 177.300 0.112 0.000 1.153 155 P CA 1.188 64.331 63.100 0.073 0.000 0.853 155 P CB 0.233 31.964 31.700 0.050 0.000 0.788 156 G N -0.690 108.181 108.800 0.119 0.000 2.535 156 G HA2 -0.203 3.726 3.960 -0.052 0.000 0.218 156 G HA3 -0.203 3.726 3.960 -0.052 0.000 0.218 156 G C 1.297 176.395 174.900 0.331 0.000 1.122 156 G CA 0.267 45.463 45.100 0.160 0.000 0.769 156 G HN 0.228 nan 8.290 nan 0.000 0.549 157 L N -0.449 120.949 121.223 0.293 0.000 2.477 157 L HA 0.317 4.625 4.340 -0.052 0.000 0.220 157 L C 2.502 179.546 176.870 0.291 0.000 1.106 157 L CA 0.921 55.972 54.840 0.352 0.000 0.851 157 L CB 0.019 42.228 42.059 0.250 0.000 0.994 157 L HN 0.160 nan 8.230 nan 0.000 0.462 158 Q N 0.308 120.238 119.800 0.217 0.000 2.096 158 Q HA -0.259 4.050 4.340 -0.052 0.000 0.204 158 Q C 2.170 178.286 176.000 0.194 0.000 0.982 158 Q CA 1.954 57.852 55.803 0.158 0.000 0.850 158 Q CB -0.093 28.710 28.738 0.109 0.000 0.901 158 Q HN 0.414 nan 8.270 nan 0.000 0.422 159 K N -1.146 119.429 120.400 0.293 0.000 2.113 159 K HA -0.152 4.137 4.320 -0.052 0.000 0.208 159 K C 1.869 178.698 176.600 0.381 0.000 1.047 159 K CA 1.480 57.979 56.287 0.353 0.000 0.928 159 K CB -0.095 32.687 32.500 0.470 0.000 0.716 159 K HN 0.088 nan 8.250 nan 0.000 0.446 160 V N 0.171 120.268 119.914 0.305 0.000 2.323 160 V HA -0.209 3.880 4.120 -0.052 0.000 0.244 160 V C 2.157 178.186 176.094 -0.109 0.000 1.041 160 V CA 1.418 63.718 62.300 0.001 0.000 1.025 160 V CB -0.273 31.606 31.823 0.094 0.000 0.656 160 V HN 0.085 nan 8.190 nan 0.000 0.451 161 V N 0.391 120.314 119.914 0.015 0.000 2.332 161 V HA -0.296 3.793 4.120 -0.052 0.000 0.248 161 V C 2.270 178.320 176.094 -0.074 0.000 1.055 161 V CA 2.320 64.601 62.300 -0.032 0.000 1.038 161 V CB -0.713 31.121 31.823 0.020 0.000 0.651 161 V HN 0.556 nan 8.190 nan 0.000 0.450 162 D N -0.728 119.665 120.400 -0.011 0.000 2.218 162 D HA -0.107 4.502 4.640 -0.052 0.000 0.204 162 D C 1.872 178.149 176.300 -0.038 0.000 0.976 162 D CA 1.014 55.010 54.000 -0.008 0.000 0.853 162 D CB -0.028 40.798 40.800 0.043 0.000 0.939 162 D HN 0.357 nan 8.370 nan 0.000 0.481 163 V N 0.465 120.336 119.914 -0.071 0.000 3.541 163 V HA 0.012 4.101 4.120 -0.052 0.000 0.267 163 V C 2.011 177.975 176.094 -0.218 0.000 1.213 163 V CA 0.292 62.528 62.300 -0.107 0.000 1.149 163 V CB -0.174 31.618 31.823 -0.051 0.000 0.822 163 V HN 0.153 nan 8.190 nan 0.000 0.462 164 L N -0.399 120.648 121.223 -0.293 0.000 2.079 164 L HA -0.185 4.124 4.340 -0.052 0.000 0.210 164 L C 2.295 179.036 176.870 -0.214 0.000 1.081 164 L CA 1.807 56.436 54.840 -0.353 0.000 0.752 164 L CB -0.770 41.039 42.059 -0.417 0.000 0.896 164 L HN 0.327 nan 8.230 nan 0.000 0.433 165 D N -0.200 120.114 120.400 -0.144 0.000 2.182 165 D HA -0.163 4.446 4.640 -0.052 0.000 0.201 165 D C 2.296 178.544 176.300 -0.086 0.000 0.986 165 D CA 1.753 55.695 54.000 -0.096 0.000 0.847 165 D CB 0.053 40.814 40.800 -0.066 0.000 0.942 165 D HN 0.367 nan 8.370 nan 0.000 0.467 166 S N 0.025 115.668 115.700 -0.095 0.000 2.603 166 S HA -0.019 4.420 4.470 -0.052 0.000 0.220 166 S C 1.330 175.878 174.600 -0.087 0.000 0.967 166 S CA -0.221 57.934 58.200 -0.075 0.000 0.920 166 S CB -0.417 62.748 63.200 -0.058 0.000 0.773 166 S HN 0.403 nan 8.310 nan 0.000 0.529 167 I N -2.477 118.021 120.570 -0.120 0.000 3.083 167 I HA 0.512 4.651 4.170 -0.052 0.000 0.336 167 I C 0.961 177.017 176.117 -0.102 0.000 1.497 167 I CA -0.763 60.469 61.300 -0.114 0.000 0.936 167 I CB 0.404 38.312 38.000 -0.153 0.000 1.671 167 I HN -0.046 nan 8.210 nan 0.000 0.535 168 K N 1.712 122.062 120.400 -0.083 0.000 2.103 168 K HA -0.066 4.223 4.320 -0.052 0.000 0.207 168 K C 0.795 177.368 176.600 -0.043 0.000 1.048 168 K CA 1.976 58.223 56.287 -0.066 0.000 0.930 168 K CB 0.081 32.551 32.500 -0.051 0.000 0.716 168 K HN 0.717 nan 8.250 nan 0.000 0.444 169 T N -1.986 112.548 114.554 -0.034 0.000 2.940 169 T HA 0.236 4.555 4.350 -0.052 0.000 0.288 169 T C -0.712 173.974 174.700 -0.023 0.000 1.045 169 T CA -1.129 60.960 62.100 -0.019 0.000 1.018 169 T CB 1.713 70.574 68.868 -0.012 0.000 1.151 169 T HN 0.088 nan 8.240 nan 0.000 0.529 170 K N 0.061 120.450 120.400 -0.019 0.000 2.491 170 K HA 0.290 4.579 4.320 -0.052 0.000 0.279 170 K C 1.373 177.951 176.600 -0.037 0.000 1.026 170 K CA 1.344 57.609 56.287 -0.038 0.000 1.070 170 K CB -0.690 31.779 32.500 -0.051 0.000 0.887 170 K HN 1.130 nan 8.250 nan 0.000 0.481 171 G N 3.331 112.108 108.800 -0.039 0.000 2.254 171 G HA2 -0.238 3.691 3.960 -0.052 0.000 0.225 171 G HA3 -0.238 3.691 3.960 -0.052 0.000 0.225 171 G C -0.227 174.656 174.900 -0.029 0.000 1.003 171 G CA -0.075 45.006 45.100 -0.031 0.000 0.622 171 G HN 0.600 nan 8.290 nan 0.000 0.507 172 K N 1.302 121.682 120.400 -0.032 0.000 2.258 172 K HA 0.534 4.823 4.320 -0.052 0.000 0.264 172 K C 0.352 176.926 176.600 -0.044 0.000 1.007 172 K CA 0.759 57.024 56.287 -0.037 0.000 0.941 172 K CB 1.275 33.749 32.500 -0.043 0.000 0.966 172 K HN 0.725 nan 8.250 nan 0.000 0.480 173 S N -0.493 115.181 115.700 -0.045 0.000 2.570 173 S HA 0.780 5.219 4.470 -0.052 0.000 0.270 173 S C -1.538 173.036 174.600 -0.044 0.000 1.149 173 S CA -1.002 57.168 58.200 -0.050 0.000 0.837 173 S CB 2.118 65.294 63.200 -0.040 0.000 1.124 173 S HN 0.690 nan 8.310 nan 0.000 0.465 174 A N 1.207 124.000 122.820 -0.045 0.000 2.520 174 A HA 0.691 4.980 4.320 -0.052 0.000 0.298 174 A C -1.337 176.262 177.584 0.025 0.000 1.051 174 A CA -0.821 51.207 52.037 -0.015 0.000 0.690 174 A CB 1.010 19.997 19.000 -0.023 0.000 1.281 174 A HN 0.809 nan 8.150 nan 0.000 0.402 175 D N 0.494 120.916 120.400 0.037 0.000 2.455 175 D HA 0.292 4.901 4.640 -0.052 0.000 0.241 175 D C -1.080 175.308 176.300 0.146 0.000 1.138 175 D CA 1.342 55.372 54.000 0.051 0.000 0.877 175 D CB 0.677 41.487 40.800 0.017 0.000 1.187 175 D HN 0.368 nan 8.370 nan 0.000 0.451 176 F N 1.603 121.501 119.950 -0.088 0.000 2.946 176 F HA 0.065 4.567 4.527 -0.041 0.000 0.375 176 F C -0.196 175.553 175.800 -0.085 0.000 1.320 176 F CA -0.504 57.440 58.000 -0.094 0.000 1.181 176 F CB 0.501 39.410 39.000 -0.151 0.000 2.051 176 F HN 0.114 nan 8.300 nan 0.000 0.622 177 T N -1.219 113.190 114.554 -0.241 0.000 2.934 177 T HA 0.379 4.698 4.350 -0.052 0.000 0.283 177 T C 0.389 174.954 174.700 -0.225 0.000 1.005 177 T CA -0.163 61.825 62.100 -0.186 0.000 1.041 177 T CB 1.326 70.137 68.868 -0.095 0.000 1.042 177 T HN 0.494 nan 8.240 nan 0.000 0.505 178 N N -1.187 117.441 118.700 -0.120 0.000 2.747 178 N HA -0.180 4.529 4.740 -0.052 0.000 0.249 178 N C -1.026 174.445 175.510 -0.065 0.000 1.107 178 N CA 0.544 53.549 53.050 -0.076 0.000 0.707 178 N CB -1.884 36.559 38.487 -0.074 0.000 1.054 178 N HN 0.668 nan 8.380 nan 0.000 0.555 179 F N 1.412 121.248 119.950 -0.191 0.000 2.404 179 F HA 0.385 4.886 4.527 -0.043 0.000 0.345 179 F C 0.138 176.030 175.800 0.153 0.000 1.110 179 F CA -0.983 56.980 58.000 -0.062 0.000 1.130 179 F CB 0.862 39.835 39.000 -0.044 0.000 1.129 179 F HN -0.033 nan 8.300 nan 0.000 0.500 180 D N 8.463 128.482 120.400 -0.635 0.000 2.373 180 D HA 0.280 4.889 4.640 -0.052 0.000 0.227 180 D C -1.801 174.227 176.300 -0.454 0.000 1.091 180 D CA -2.559 51.243 54.000 -0.329 0.000 0.840 180 D CB 1.681 42.352 40.800 -0.214 0.000 1.060 180 D HN 0.302 nan 8.370 nan 0.000 0.502 181 P HA -0.064 nan 4.420 nan 0.000 0.234 181 P C 0.957 178.323 177.300 0.109 0.000 1.167 181 P CA 0.325 63.515 63.100 0.149 0.000 0.763 181 P CB 0.423 32.191 31.700 0.114 0.000 0.835 182 R N -0.145 120.413 120.500 0.096 0.000 2.189 182 R HA 0.001 4.309 4.340 -0.052 0.000 0.223 182 R C 2.457 178.779 176.300 0.037 0.000 1.092 182 R CA 1.206 57.371 56.100 0.109 0.000 0.989 182 R CB -0.923 29.424 30.300 0.079 0.000 0.876 182 R HN 0.238 nan 8.270 nan 0.000 0.457 183 G N 0.384 109.171 108.800 -0.023 0.000 2.776 183 G HA2 -0.105 3.824 3.960 -0.052 0.000 0.209 183 G HA3 -0.105 3.824 3.960 -0.052 0.000 0.209 183 G C 1.135 176.076 174.900 0.069 0.000 1.145 183 G CA 0.183 45.284 45.100 0.001 0.000 0.791 183 G HN 0.184 nan 8.290 nan 0.000 0.530 184 L N -0.179 121.092 121.223 0.080 0.000 2.640 184 L HA 0.394 4.703 4.340 -0.052 0.000 0.230 184 L C 0.523 177.427 176.870 0.056 0.000 1.123 184 L CA -0.228 54.663 54.840 0.085 0.000 0.900 184 L CB 0.117 42.193 42.059 0.029 0.000 1.146 184 L HN 0.036 nan 8.230 nan 0.000 0.484 185 L N 1.801 123.054 121.223 0.050 0.000 2.350 185 L HA 0.350 4.659 4.340 -0.052 0.000 0.275 185 L C -1.781 175.102 176.870 0.022 0.000 1.099 185 L CA -1.824 53.035 54.840 0.031 0.000 0.808 185 L CB 0.595 42.666 42.059 0.018 0.000 1.149 185 L HN -0.137 nan 8.230 nan 0.000 0.442 186 P HA 0.026 nan 4.420 nan 0.000 0.275 186 P C 0.219 177.514 177.300 -0.008 0.000 1.266 186 P CA -0.406 62.698 63.100 0.007 0.000 0.793 186 P CB 0.846 32.547 31.700 0.001 0.000 1.074 187 E N -0.194 119.997 120.200 -0.014 0.000 2.072 187 E HA -0.091 4.227 4.350 -0.052 0.000 0.191 187 E C 0.445 177.023 176.600 -0.036 0.000 0.985 187 E CA 0.718 57.105 56.400 -0.023 0.000 0.801 187 E CB 0.009 29.696 29.700 -0.022 0.000 0.750 187 E HN 0.366 nan 8.360 nan 0.000 0.452 188 S N -0.506 115.165 115.700 -0.050 0.000 2.565 188 S HA 0.317 4.756 4.470 -0.052 0.000 0.290 188 S C 0.327 174.891 174.600 -0.061 0.000 1.150 188 S CA -0.728 57.430 58.200 -0.070 0.000 1.058 188 S CB 1.153 64.284 63.200 -0.115 0.000 1.032 188 S HN 0.301 nan 8.310 nan 0.000 0.510 189 L N 2.687 123.882 121.223 -0.045 0.000 2.872 189 L HA 0.327 4.636 4.340 -0.052 0.000 0.245 189 L C -0.243 176.666 176.870 0.064 0.000 1.211 189 L CA -0.270 54.569 54.840 -0.000 0.000 1.013 189 L CB -0.007 42.049 42.059 -0.004 0.000 1.326 189 L HN 0.538 nan 8.230 nan 0.000 0.525 190 D N 1.192 121.556 120.400 -0.059 0.000 2.414 190 D HA 0.237 4.846 4.640 -0.052 0.000 0.242 190 D C -0.420 175.838 176.300 -0.070 0.000 1.129 190 D CA 0.686 54.605 54.000 -0.136 0.000 0.885 190 D CB 0.771 41.283 40.800 -0.479 0.000 1.198 190 D HN 0.126 nan 8.370 nan 0.000 0.437 191 Y N -1.121 119.162 120.300 -0.028 0.000 2.689 191 Y HA 0.631 5.151 4.550 -0.051 0.000 0.333 191 Y C -1.539 174.350 175.900 -0.019 0.000 1.190 191 Y CA -1.445 56.625 58.100 -0.050 0.000 1.063 191 Y CB 1.025 39.494 38.460 0.014 0.000 1.294 191 Y HN 0.235 nan 8.280 nan 0.000 0.466 192 W N 0.799 122.369 121.300 0.450 0.000 2.606 192 W HA 0.620 5.249 4.660 -0.053 0.000 0.332 192 W C -0.878 175.897 176.519 0.426 0.000 1.052 192 W CA -0.820 56.721 57.345 0.325 0.000 1.223 192 W CB 2.257 31.860 29.460 0.239 0.000 1.383 192 W HN 0.713 nan 8.180 nan 0.000 0.524 193 T N 2.717 117.632 114.554 0.602 0.000 2.933 193 T HA 0.626 4.945 4.350 -0.052 0.000 0.305 193 T C -1.701 173.254 174.700 0.424 0.000 1.092 193 T CA -0.230 62.133 62.100 0.438 0.000 1.008 193 T CB 1.296 70.365 68.868 0.336 0.000 1.102 193 T HN 0.341 nan 8.240 nan 0.000 0.469 194 Y N 2.066 122.490 120.300 0.206 0.000 2.624 194 Y HA 0.773 5.292 4.550 -0.053 0.000 0.334 194 Y C -3.327 172.693 175.900 0.201 0.000 1.155 194 Y CA -2.743 55.458 58.100 0.168 0.000 1.046 194 Y CB 0.543 39.083 38.460 0.133 0.000 1.316 194 Y HN 0.389 nan 8.280 nan 0.000 0.457 195 P HA 0.535 nan 4.420 nan 0.000 0.287 195 P C -0.319 177.020 177.300 0.066 0.000 1.281 195 P CA 0.382 63.492 63.100 0.017 0.000 0.781 195 P CB 1.573 33.331 31.700 0.096 0.000 0.903 196 G N 1.381 110.219 108.800 0.064 0.000 2.896 196 G HA2 0.653 4.582 3.960 -0.052 0.000 0.247 196 G HA3 0.653 4.582 3.960 -0.052 0.000 0.247 196 G C -1.068 173.983 174.900 0.252 0.000 1.187 196 G CA -0.370 44.888 45.100 0.263 0.000 0.837 196 G HN 0.596 nan 8.290 nan 0.000 0.559 197 S N -1.486 114.439 115.700 0.375 0.000 2.732 197 S HA 0.738 5.177 4.470 -0.052 0.000 0.293 197 S C -0.447 174.353 174.600 0.332 0.000 1.159 197 S CA -0.768 57.582 58.200 0.250 0.000 0.847 197 S CB 1.019 64.321 63.200 0.170 0.000 1.169 197 S HN 0.635 nan 8.310 nan 0.000 0.501 198 L N 1.316 122.631 121.223 0.152 0.000 2.467 198 L HA 0.276 4.585 4.340 -0.052 0.000 0.270 198 L C 1.830 178.811 176.870 0.184 0.000 1.205 198 L CA 0.135 55.070 54.840 0.159 0.000 0.828 198 L CB 0.601 42.673 42.059 0.021 0.000 1.101 198 L HN 1.104 nan 8.230 nan 0.000 0.479 199 T N -3.941 110.758 114.554 0.243 0.000 3.069 199 T HA 0.075 4.394 4.350 -0.052 0.000 0.252 199 T C 0.562 175.357 174.700 0.160 0.000 1.053 199 T CA 0.189 62.425 62.100 0.227 0.000 0.964 199 T CB -0.142 68.873 68.868 0.244 0.000 1.005 199 T HN 0.734 nan 8.240 nan 0.000 0.532 200 T N -0.781 113.730 114.554 -0.072 0.000 2.930 200 T HA 0.650 4.968 4.350 -0.052 0.000 0.290 200 T C -3.299 170.828 174.700 -0.955 0.000 1.052 200 T CA -2.504 59.223 62.100 -0.621 0.000 1.017 200 T CB 1.525 70.137 68.868 -0.427 0.000 1.137 200 T HN -0.215 nan 8.240 nan 0.000 0.511 201 P HA 0.111 nan 4.420 nan 0.000 0.265 201 P C -1.671 174.969 177.300 -1.101 0.000 1.187 201 P CA -0.929 61.067 63.100 -1.840 0.000 0.766 201 P CB 0.153 30.094 31.700 -2.932 0.000 0.820 202 P HA 0.085 nan 4.420 nan 0.000 0.255 202 P C 0.143 177.176 177.300 -0.446 0.000 1.301 202 P CA 0.217 62.877 63.100 -0.733 0.000 0.817 202 P CB -0.045 31.496 31.700 -0.266 0.000 1.259 203 L N -2.368 118.613 121.223 -0.404 0.000 3.839 203 L HA -0.210 4.099 4.340 -0.052 0.000 0.416 203 L C 0.417 177.247 176.870 -0.067 0.000 1.195 203 L CA 0.125 54.857 54.840 -0.180 0.000 0.946 203 L CB -2.207 39.759 42.059 -0.156 0.000 1.891 203 L HN 0.112 nan 8.230 nan 0.000 0.963 204 L N 0.681 121.858 121.223 -0.077 0.000 2.485 204 L HA 0.026 4.335 4.340 -0.052 0.000 0.275 204 L C 1.240 178.104 176.870 -0.011 0.000 1.207 204 L CA 0.367 55.180 54.840 -0.044 0.000 0.855 204 L CB 0.228 42.240 42.059 -0.077 0.000 1.114 204 L HN 0.152 nan 8.230 nan 0.000 0.485 205 E N 2.338 122.539 120.200 0.002 0.000 2.028 205 E HA 0.074 4.393 4.350 -0.052 0.000 0.275 205 E C 0.210 176.810 176.600 -0.000 0.000 1.171 205 E CA -0.235 56.181 56.400 0.027 0.000 1.186 205 E CB 0.110 29.836 29.700 0.043 0.000 1.256 205 E HN 0.716 nan 8.360 nan 0.000 0.474 206 C N -1.028 118.259 119.300 -0.021 0.000 3.386 206 C HA 0.405 4.834 4.460 -0.052 0.000 0.279 206 C C 0.376 175.334 174.990 -0.054 0.000 1.508 206 C CA -0.594 58.394 59.018 -0.049 0.000 1.801 206 C CB -0.894 26.788 27.740 -0.098 0.000 2.798 206 C HN 0.157 nan 8.230 nan 0.000 0.605 207 V N 1.870 121.739 119.914 -0.074 0.000 2.513 207 V HA 0.495 4.584 4.120 -0.052 0.000 0.299 207 V C 0.117 176.080 176.094 -0.218 0.000 1.035 207 V CA 0.261 62.433 62.300 -0.214 0.000 0.889 207 V CB 1.801 33.358 31.823 -0.445 0.000 0.988 207 V HN 0.425 nan 8.190 nan 0.000 0.440 208 T N 4.061 118.455 114.554 -0.267 0.000 2.753 208 T HA 0.315 4.634 4.350 -0.052 0.000 0.297 208 T C -0.543 173.940 174.700 -0.362 0.000 0.981 208 T CA -0.063 61.892 62.100 -0.241 0.000 0.956 208 T CB 0.110 68.849 68.868 -0.215 0.000 0.936 208 T HN 0.563 nan 8.240 nan 0.000 0.463 209 W N 3.521 124.597 121.300 -0.374 0.000 2.272 209 W HA 0.531 5.157 4.660 -0.056 0.000 0.318 209 W C 0.089 176.477 176.519 -0.218 0.000 1.255 209 W CA -0.737 56.405 57.345 -0.339 0.000 1.200 209 W CB 0.523 29.639 29.460 -0.574 0.000 1.170 209 W HN 0.460 nan 8.180 nan 0.000 0.549 210 I N 4.709 125.335 120.570 0.092 0.000 2.495 210 I HA 0.171 4.310 4.170 -0.052 0.000 0.277 210 I C -0.828 175.364 176.117 0.125 0.000 1.045 210 I CA -0.807 60.494 61.300 0.001 0.000 1.135 210 I CB 0.734 38.560 38.000 -0.291 0.000 1.241 210 I HN -0.074 nan 8.210 nan 0.000 0.469 211 V N 6.877 126.942 119.914 0.251 0.000 2.350 211 V HA 0.353 4.442 4.120 -0.052 0.000 0.276 211 V C 0.372 176.652 176.094 0.311 0.000 1.028 211 V CA -0.589 61.842 62.300 0.218 0.000 0.860 211 V CB 1.398 33.324 31.823 0.173 0.000 0.990 211 V HN 0.480 nan 8.190 nan 0.000 0.453 212 L N 4.586 125.895 121.223 0.143 0.000 2.410 212 L HA 0.285 4.594 4.340 -0.052 0.000 0.273 212 L C 1.700 178.665 176.870 0.158 0.000 1.152 212 L CA -0.090 54.812 54.840 0.102 0.000 0.855 212 L CB 0.356 42.434 42.059 0.031 0.000 1.129 212 L HN 0.693 nan 8.230 nan 0.000 0.463 213 K N 2.612 122.955 120.400 -0.096 0.000 2.057 213 K HA -0.116 4.173 4.320 -0.052 0.000 0.207 213 K C 0.684 177.297 176.600 0.023 0.000 1.049 213 K CA 1.183 57.328 56.287 -0.237 0.000 0.931 213 K CB 0.229 32.240 32.500 -0.815 0.000 0.714 213 K HN 0.646 nan 8.250 nan 0.000 0.440 214 E N 1.888 122.067 120.200 -0.034 0.000 2.194 214 E HA 0.169 4.488 4.350 -0.052 0.000 0.284 214 E C -2.413 174.219 176.600 0.054 0.000 1.035 214 E CA -2.730 53.671 56.400 0.002 0.000 0.836 214 E CB 1.154 30.825 29.700 -0.048 0.000 1.070 214 E HN 0.128 nan 8.360 nan 0.000 0.401 215 P HA 0.179 nan 4.420 nan 0.000 0.276 215 P C -0.384 176.951 177.300 0.058 0.000 1.252 215 P CA -0.208 62.919 63.100 0.044 0.000 0.802 215 P CB 0.568 32.255 31.700 -0.023 0.000 1.035 216 I N -2.890 117.724 120.570 0.074 0.000 2.822 216 I HA 0.611 4.750 4.170 -0.052 0.000 0.312 216 I C -0.371 175.797 176.117 0.085 0.000 1.011 216 I CA -0.812 60.533 61.300 0.076 0.000 1.105 216 I CB 1.834 39.887 38.000 0.087 0.000 1.291 216 I HN 0.030 nan 8.210 nan 0.000 0.474 217 S N 2.510 118.252 115.700 0.070 0.000 2.525 217 S HA 0.691 5.130 4.470 -0.052 0.000 0.290 217 S C -0.205 174.420 174.600 0.042 0.000 1.152 217 S CA -0.673 57.563 58.200 0.060 0.000 1.072 217 S CB 1.766 64.992 63.200 0.044 0.000 1.027 217 S HN 0.629 nan 8.310 nan 0.000 0.500 218 V N 0.308 120.233 119.914 0.017 0.000 3.074 218 V HA 0.902 4.990 4.120 -0.052 0.000 0.314 218 V C 0.058 176.123 176.094 -0.048 0.000 1.117 218 V CA -1.118 61.163 62.300 -0.032 0.000 1.014 218 V CB 1.571 33.335 31.823 -0.098 0.000 1.057 218 V HN 0.858 nan 8.190 nan 0.000 0.438 219 S N 0.443 116.102 115.700 -0.069 0.000 2.646 219 S HA 0.352 4.791 4.470 -0.052 0.000 0.276 219 S C 1.316 175.857 174.600 -0.098 0.000 1.222 219 S CA 0.347 58.510 58.200 -0.062 0.000 1.014 219 S CB 1.309 64.482 63.200 -0.046 0.000 0.991 219 S HN 1.365 nan 8.310 nan 0.000 0.533 220 S N 0.822 116.479 115.700 -0.072 0.000 2.370 220 S HA -0.167 4.272 4.470 -0.052 0.000 0.226 220 S C 1.480 176.018 174.600 -0.104 0.000 1.033 220 S CA 1.907 60.060 58.200 -0.078 0.000 1.011 220 S CB -0.831 62.342 63.200 -0.045 0.000 0.852 220 S HN 0.814 nan 8.310 nan 0.000 0.457 221 E N 0.942 121.089 120.200 -0.088 0.000 2.204 221 E HA -0.050 4.269 4.350 -0.052 0.000 0.194 221 E C 2.291 178.811 176.600 -0.133 0.000 0.989 221 E CA 0.880 57.228 56.400 -0.088 0.000 0.824 221 E CB -0.199 29.465 29.700 -0.060 0.000 0.756 221 E HN 0.620 nan 8.360 nan 0.000 0.477 222 Q N -0.035 119.664 119.800 -0.169 0.000 2.016 222 Q HA -0.090 4.219 4.340 -0.052 0.000 0.200 222 Q C 2.186 177.902 176.000 -0.474 0.000 0.978 222 Q CA 1.486 57.139 55.803 -0.250 0.000 0.833 222 Q CB 0.008 28.611 28.738 -0.224 0.000 0.895 222 Q HN 0.189 nan 8.270 nan 0.000 0.427 223 V N 1.222 120.818 119.914 -0.530 0.000 2.626 223 V HA -0.232 3.857 4.120 -0.052 0.000 0.252 223 V C 2.186 178.027 176.094 -0.422 0.000 1.067 223 V CA 1.209 63.063 62.300 -0.743 0.000 1.081 223 V CB -0.527 31.024 31.823 -0.454 0.000 0.686 223 V HN 0.329 nan 8.190 nan 0.000 0.468 224 L N -0.277 120.806 121.223 -0.234 0.000 2.042 224 L HA -0.244 4.065 4.340 -0.052 0.000 0.210 224 L C 2.588 179.396 176.870 -0.102 0.000 1.076 224 L CA 1.843 56.612 54.840 -0.118 0.000 0.749 224 L CB -0.554 41.460 42.059 -0.076 0.000 0.893 224 L HN 0.267 nan 8.230 nan 0.000 0.432 225 K N -0.924 119.401 120.400 -0.125 0.000 2.211 225 K HA -0.166 4.123 4.320 -0.052 0.000 0.204 225 K C 1.965 178.546 176.600 -0.032 0.000 1.047 225 K CA 1.131 57.373 56.287 -0.073 0.000 0.935 225 K CB -0.129 32.329 32.500 -0.071 0.000 0.728 225 K HN 0.103 nan 8.250 nan 0.000 0.452 226 F N 1.201 120.911 119.950 -0.400 0.000 2.146 226 F HA -0.070 4.433 4.527 -0.040 0.000 0.298 226 F C 1.900 177.491 175.800 -0.349 0.000 1.096 226 F CA 1.079 58.682 58.000 -0.662 0.000 1.275 226 F CB -0.632 37.538 39.000 -1.384 0.000 1.008 226 F HN -0.064 nan 8.300 nan 0.000 0.480 227 R N 0.427 120.954 120.500 0.044 0.000 2.328 227 R HA -0.073 4.236 4.340 -0.052 0.000 0.207 227 R C 1.578 177.949 176.300 0.118 0.000 1.056 227 R CA 0.535 56.761 56.100 0.210 0.000 1.016 227 R CB -0.238 30.165 30.300 0.171 0.000 0.872 227 R HN 0.316 nan 8.270 nan 0.000 0.471 228 K N 0.371 120.798 120.400 0.046 0.000 2.379 228 K HA 0.113 4.402 4.320 -0.052 0.000 0.194 228 K C 0.605 177.205 176.600 -0.000 0.000 1.031 228 K CA 0.169 56.464 56.287 0.012 0.000 1.037 228 K CB 0.267 32.757 32.500 -0.017 0.000 0.824 228 K HN 0.085 nan 8.250 nan 0.000 0.516 229 L N 1.297 122.526 121.223 0.011 0.000 2.476 229 L HA 0.043 4.352 4.340 -0.052 0.000 0.255 229 L C 0.145 176.993 176.870 -0.036 0.000 1.218 229 L CA -0.042 54.792 54.840 -0.010 0.000 0.819 229 L CB 0.250 42.331 42.059 0.037 0.000 1.119 229 L HN 0.094 nan 8.230 nan 0.000 0.485 230 N N -0.925 117.745 118.700 -0.050 0.000 2.272 230 N HA 0.300 5.009 4.740 -0.052 0.000 0.305 230 N C -0.118 175.360 175.510 -0.053 0.000 1.103 230 N CA -0.722 52.296 53.050 -0.053 0.000 0.791 230 N CB 1.733 40.222 38.487 0.004 0.000 1.356 230 N HN 0.335 nan 8.380 nan 0.000 0.486 231 F N 0.445 120.414 119.950 0.031 0.000 2.234 231 F HA -0.017 4.457 4.527 -0.090 0.000 0.296 231 F C 1.625 177.392 175.800 -0.054 0.000 1.089 231 F CA 0.281 58.271 58.000 -0.017 0.000 1.343 231 F CB -0.236 38.767 39.000 0.004 0.000 1.040 231 F HN 0.497 nan 8.300 nan 0.000 0.498 232 N N 0.878 119.680 118.700 0.170 0.000 2.399 232 N HA 0.154 4.863 4.740 -0.052 0.000 0.250 232 N C 0.375 175.906 175.510 0.034 0.000 1.272 232 N CA 0.337 53.435 53.050 0.079 0.000 0.928 232 N CB 0.726 39.258 38.487 0.075 0.000 1.158 232 N HN 0.111 nan 8.380 nan 0.000 0.463 233 G N -0.607 108.203 108.800 0.016 0.000 2.504 233 G HA2 0.145 4.074 3.960 -0.052 0.000 0.288 233 G HA3 0.145 4.074 3.960 -0.052 0.000 0.288 233 G C -0.403 174.500 174.900 0.005 0.000 1.182 233 G CA -0.596 44.505 45.100 0.001 0.000 0.894 233 G HN 0.752 nan 8.290 nan 0.000 0.521 234 E N -0.569 119.630 120.200 -0.002 0.000 2.481 234 E HA 0.280 4.599 4.350 -0.052 0.000 0.263 234 E C 1.430 178.031 176.600 0.002 0.000 0.992 234 E CA 1.102 57.501 56.400 -0.001 0.000 0.938 234 E CB 0.082 29.778 29.700 -0.006 0.000 0.933 234 E HN 1.055 nan 8.360 nan 0.000 0.453 235 G N 3.243 112.045 108.800 0.003 0.000 2.168 235 G HA2 -0.313 3.616 3.960 -0.052 0.000 0.263 235 G HA3 -0.313 3.616 3.960 -0.052 0.000 0.263 235 G C -0.125 174.779 174.900 0.008 0.000 0.977 235 G CA 0.681 45.784 45.100 0.004 0.000 0.659 235 G HN 0.585 nan 8.290 nan 0.000 0.533 236 E N 0.847 121.054 120.200 0.012 0.000 2.232 236 E HA 0.519 4.838 4.350 -0.052 0.000 0.264 236 E C -2.233 174.381 176.600 0.023 0.000 0.973 236 E CA -2.060 54.350 56.400 0.017 0.000 0.849 236 E CB 1.498 31.211 29.700 0.021 0.000 1.198 236 E HN 0.165 nan 8.360 nan 0.000 0.407 237 P HA -0.031 nan 4.420 nan 0.000 0.268 237 P C -0.747 176.580 177.300 0.047 0.000 1.204 237 P CA 0.143 63.262 63.100 0.032 0.000 0.768 237 P CB 0.593 32.310 31.700 0.028 0.000 0.842 238 E N 2.503 122.731 120.200 0.047 0.000 2.351 238 E HA 0.021 4.340 4.350 -0.052 0.000 0.266 238 E C -0.530 176.119 176.600 0.081 0.000 1.031 238 E CA 0.006 56.440 56.400 0.057 0.000 0.911 238 E CB 0.283 30.008 29.700 0.042 0.000 0.986 238 E HN 0.382 nan 8.360 nan 0.000 0.446 239 E N 4.934 125.202 120.200 0.113 0.000 2.220 239 E HA 0.252 4.571 4.350 -0.052 0.000 0.256 239 E C -0.581 176.112 176.600 0.155 0.000 0.881 239 E CA -0.476 56.032 56.400 0.179 0.000 0.766 239 E CB 1.331 31.193 29.700 0.269 0.000 1.187 239 E HN 0.423 nan 8.360 nan 0.000 0.419 240 L N 2.897 124.182 121.223 0.103 0.000 2.456 240 L HA 0.156 4.465 4.340 -0.052 0.000 0.272 240 L C 0.552 177.310 176.870 -0.188 0.000 1.189 240 L CA 0.099 54.947 54.840 0.013 0.000 0.846 240 L CB 0.375 42.471 42.059 0.061 0.000 1.111 240 L HN 0.578 nan 8.230 nan 0.000 0.475 241 M N 5.919 125.283 119.600 -0.394 0.000 2.557 241 M HA 0.331 4.779 4.480 -0.052 0.000 0.328 241 M C -0.800 175.312 176.300 -0.313 0.000 1.423 241 M CA -0.310 54.380 55.300 -1.016 0.000 1.418 241 M CB -0.076 32.165 32.600 -0.598 0.000 1.381 241 M HN 0.454 nan 8.290 nan 0.000 0.467 242 V N 1.032 120.801 119.914 -0.242 0.000 3.114 242 V HA 0.560 4.649 4.120 -0.052 0.000 0.308 242 V C -0.456 175.631 176.094 -0.012 0.000 1.168 242 V CA -0.916 61.380 62.300 -0.007 0.000 1.015 242 V CB 1.981 33.917 31.823 0.188 0.000 1.050 242 V HN 0.749 nan 8.190 nan 0.000 0.433 243 D N 2.042 122.447 120.400 0.009 0.000 2.723 243 D HA -0.151 4.458 4.640 -0.052 0.000 0.236 243 D C 0.239 176.310 176.300 -0.382 0.000 1.138 243 D CA 1.415 55.431 54.000 0.026 0.000 0.676 243 D CB -0.966 39.853 40.800 0.032 0.000 1.069 243 D HN 1.077 nan 8.370 nan 0.000 0.430 244 N N 0.570 118.971 118.700 -0.498 0.000 3.052 244 N HA 0.079 4.788 4.740 -0.052 0.000 0.302 244 N C -0.098 175.088 175.510 -0.541 0.000 1.332 244 N CA -0.526 51.807 53.050 -1.195 0.000 1.129 244 N CB -0.551 37.457 38.487 -0.798 0.000 1.436 244 N HN 0.464 nan 8.380 nan 0.000 0.536 245 W N -0.389 120.758 121.300 -0.255 0.000 2.819 245 W HA 0.529 5.158 4.660 -0.052 0.000 0.337 245 W C -0.709 175.925 176.519 0.192 0.000 1.077 245 W CA -1.059 56.333 57.345 0.079 0.000 1.226 245 W CB 0.862 30.362 29.460 0.068 0.000 1.419 245 W HN -0.099 nan 8.180 nan 0.000 0.502 246 R N 3.807 124.548 120.500 0.403 0.000 2.368 246 R HA 0.451 4.760 4.340 -0.052 0.000 0.302 246 R C -2.212 174.252 176.300 0.275 0.000 1.002 246 R CA -1.430 54.787 56.100 0.194 0.000 0.929 246 R CB 1.361 31.777 30.300 0.194 0.000 1.073 246 R HN 0.134 nan 8.270 nan 0.000 0.464 247 P HA 0.070 nan 4.420 nan 0.000 0.272 247 P C -1.104 176.246 177.300 0.083 0.000 1.240 247 P CA -0.315 62.931 63.100 0.244 0.000 0.791 247 P CB 0.591 32.376 31.700 0.141 0.000 0.978 248 A N 1.866 124.716 122.820 0.050 0.000 2.511 248 A HA 0.151 4.440 4.320 -0.052 0.000 0.242 248 A C 0.284 177.848 177.584 -0.033 0.000 1.069 248 A CA 0.197 52.215 52.037 -0.031 0.000 0.763 248 A CB -0.465 18.507 19.000 -0.047 0.000 1.001 248 A HN 0.402 nan 8.150 nan 0.000 0.498 249 Q N 1.194 120.966 119.800 -0.048 0.000 2.248 249 Q HA 0.484 4.793 4.340 -0.052 0.000 0.263 249 Q C -2.497 173.479 176.000 -0.040 0.000 1.007 249 Q CA -2.117 53.667 55.803 -0.032 0.000 0.877 249 Q CB 0.541 29.275 28.738 -0.007 0.000 1.315 249 Q HN 0.507 nan 8.270 nan 0.000 0.454 250 P HA -0.005 nan 4.420 nan 0.000 0.265 250 P C 0.535 177.818 177.300 -0.028 0.000 1.193 250 P CA -0.126 62.956 63.100 -0.030 0.000 0.765 250 P CB 0.529 32.217 31.700 -0.021 0.000 0.823 251 L N 3.243 124.438 121.223 -0.046 0.000 2.156 251 L HA -0.101 4.208 4.340 -0.052 0.000 0.208 251 L C 1.223 178.090 176.870 -0.004 0.000 1.095 251 L CA 1.582 56.393 54.840 -0.048 0.000 0.770 251 L CB -0.731 41.279 42.059 -0.082 0.000 0.914 251 L HN 0.460 nan 8.230 nan 0.000 0.439 252 K N -1.059 119.339 120.400 -0.004 0.000 1.844 252 K HA -0.401 3.888 4.320 -0.052 0.000 0.160 252 K C 0.577 177.187 176.600 0.016 0.000 1.448 252 K CA 1.776 58.069 56.287 0.009 0.000 0.446 252 K CB -1.287 31.225 32.500 0.020 0.000 0.635 252 K HN 0.325 nan 8.250 nan 0.000 0.848 253 N N 1.749 120.466 118.700 0.028 0.000 2.878 253 N HA 0.036 4.745 4.740 -0.052 0.000 0.282 253 N C -0.877 174.660 175.510 0.046 0.000 1.284 253 N CA 0.009 53.078 53.050 0.032 0.000 1.053 253 N CB 0.114 38.620 38.487 0.032 0.000 1.382 253 N HN 0.130 nan 8.380 nan 0.000 0.529 254 R N 0.075 120.604 120.500 0.047 0.000 2.807 254 R HA 0.279 4.588 4.340 -0.052 0.000 0.276 254 R C -0.941 175.394 176.300 0.057 0.000 0.979 254 R CA -0.822 55.324 56.100 0.076 0.000 0.928 254 R CB 1.860 32.239 30.300 0.133 0.000 1.191 254 R HN 0.209 nan 8.270 nan 0.000 0.471 255 Q N 2.450 122.298 119.800 0.080 0.000 2.312 255 Q HA 0.457 4.766 4.340 -0.052 0.000 0.263 255 Q C -1.190 174.870 176.000 0.101 0.000 0.995 255 Q CA -0.588 55.253 55.803 0.064 0.000 0.853 255 Q CB 1.458 30.229 28.738 0.055 0.000 1.300 255 Q HN 0.551 nan 8.270 nan 0.000 0.448 256 I N 3.605 124.216 120.570 0.070 0.000 2.353 256 I HA 0.325 4.464 4.170 -0.052 0.000 0.293 256 I C -0.215 175.987 176.117 0.141 0.000 0.992 256 I CA -0.562 60.810 61.300 0.121 0.000 1.268 256 I CB 1.312 39.322 38.000 0.016 0.000 1.387 256 I HN 0.559 nan 8.210 nan 0.000 0.478 257 K N 5.044 125.557 120.400 0.188 0.000 2.156 257 K HA 0.815 5.104 4.320 -0.052 0.000 0.250 257 K C -0.729 175.952 176.600 0.136 0.000 0.955 257 K CA -0.774 55.581 56.287 0.114 0.000 0.855 257 K CB 2.125 34.667 32.500 0.069 0.000 1.101 257 K HN 0.635 nan 8.250 nan 0.000 0.434 258 A N 0.594 123.395 122.820 -0.031 0.000 2.350 258 A HA 0.304 4.593 4.320 -0.052 0.000 0.324 258 A C 0.610 177.956 177.584 -0.397 0.000 1.118 258 A CA -0.661 51.203 52.037 -0.288 0.000 0.783 258 A CB 1.103 19.755 19.000 -0.580 0.000 1.236 258 A HN 0.769 nan 8.150 nan 0.000 0.457 259 S N 0.535 115.891 115.700 -0.572 0.000 2.593 259 S HA 0.329 4.767 4.470 -0.052 0.000 0.217 259 S C 0.153 174.739 174.600 -0.023 0.000 0.966 259 S CA 0.383 58.292 58.200 -0.486 0.000 0.914 259 S CB -0.755 61.838 63.200 -1.012 0.000 0.776 259 S HN 1.227 nan 8.310 nan 0.000 0.523 260 F N 0.311 120.249 119.950 -0.020 0.000 2.650 260 F HA 0.854 5.349 4.527 -0.052 0.000 0.320 260 F C -0.758 174.989 175.800 -0.088 0.000 1.091 260 F CA -1.507 56.472 58.000 -0.036 0.000 0.962 260 F CB 1.096 39.985 39.000 -0.185 0.000 1.363 260 F HN -0.015 nan 8.300 nan 0.000 0.482 261 K N 0.000 120.244 120.400 -0.261 0.000 2.780 261 K HA 0.000 4.289 4.320 -0.052 0.000 0.191 261 K CA 0.000 56.093 56.287 -0.323 0.000 0.838 261 K CB 0.000 32.140 32.500 -0.601 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543