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 3dvd_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILND 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 0.000 175.372 175.328 0.074 0.000 0.993 3 H CA 0.000 56.066 56.048 0.030 0.000 1.023 3 H CB 0.000 29.776 29.762 0.024 0.000 1.292 4 H N 2.397 121.396 119.070 -0.118 0.000 2.707 4 H HA 0.064 4.597 4.556 -0.038 0.000 0.359 4 H C -0.095 175.247 175.328 0.023 0.000 1.113 4 H CA 0.301 56.289 56.048 -0.100 0.000 1.422 4 H CB 0.217 29.881 29.762 -0.164 0.000 1.443 4 H HN 0.541 nan 8.280 nan 0.000 0.591 5 W N 3.877 125.110 121.300 -0.113 0.000 2.150 5 W HA 0.470 5.113 4.660 -0.029 0.000 0.341 5 W C -0.645 175.978 176.519 0.174 0.000 1.276 5 W CA -0.162 57.182 57.345 -0.002 0.000 1.238 5 W CB -0.119 29.104 29.460 -0.394 0.000 1.128 5 W HN 0.671 nan 8.180 nan 0.000 0.581 6 G N 1.341 110.337 108.800 0.327 0.000 2.694 6 G HA2 0.378 4.297 3.960 -0.069 0.000 0.246 6 G HA3 0.378 4.297 3.960 -0.069 0.000 0.246 6 G C -1.869 173.001 174.900 -0.050 0.000 1.205 6 G CA -0.702 44.385 45.100 -0.021 0.000 0.891 6 G HN 0.445 nan 8.290 nan 0.000 0.515 7 Y N 0.844 121.156 120.300 0.020 0.000 2.707 7 Y HA 0.471 4.972 4.550 -0.082 0.000 0.249 7 Y C 1.444 177.305 175.900 -0.067 0.000 1.166 7 Y CA -0.235 57.869 58.100 0.007 0.000 1.184 7 Y CB 0.996 39.450 38.460 -0.009 0.000 1.240 7 Y HN 0.666 nan 8.280 nan 0.000 0.547 8 G N 0.071 108.895 108.800 0.039 0.000 2.563 8 G HA2 0.150 4.069 3.960 -0.069 0.000 0.283 8 G HA3 0.150 4.069 3.960 -0.069 0.000 0.283 8 G C 0.841 175.771 174.900 0.050 0.000 1.309 8 G CA -0.330 44.797 45.100 0.046 0.000 1.022 8 G HN 0.108 nan 8.290 nan 0.000 0.501 9 K N -1.130 119.298 120.400 0.047 0.000 2.148 9 K HA -0.054 4.225 4.320 -0.069 0.000 0.204 9 K C 1.764 178.263 176.600 -0.168 0.000 1.050 9 K CA 1.606 57.860 56.287 -0.055 0.000 0.942 9 K CB -0.238 32.200 32.500 -0.104 0.000 0.724 9 K HN 0.598 nan 8.250 nan 0.000 0.446 10 H N -1.259 117.787 119.070 -0.039 0.000 2.622 10 H HA 0.213 4.727 4.556 -0.071 0.000 0.269 10 H C 0.063 175.107 175.328 -0.474 0.000 0.977 10 H CA 0.614 56.522 56.048 -0.232 0.000 1.179 10 H CB 0.346 30.023 29.762 -0.141 0.000 1.458 10 H HN 0.359 nan 8.280 nan 0.000 0.531 11 N N -0.506 118.150 118.700 -0.073 0.000 2.232 11 N HA 0.107 4.806 4.740 -0.069 0.000 0.240 11 N C 0.683 176.355 175.510 0.269 0.000 1.307 11 N CA 0.169 53.253 53.050 0.056 0.000 0.859 11 N CB -0.049 38.512 38.487 0.124 0.000 1.260 11 N HN 0.142 nan 8.380 nan 0.000 0.501 12 G N 1.406 110.324 108.800 0.196 0.000 2.653 12 G HA2 0.274 4.192 3.960 -0.069 0.000 0.265 12 G HA3 0.274 4.192 3.960 -0.069 0.000 0.265 12 G C -1.435 173.188 174.900 -0.462 0.000 1.237 12 G CA -1.022 44.081 45.100 0.006 0.000 0.946 12 G HN -0.066 nan 8.290 nan 0.000 0.522 13 P HA -0.160 nan 4.420 nan 0.000 0.218 13 P C 1.577 178.392 177.300 -0.809 0.000 1.152 13 P CA 1.235 63.283 63.100 -1.753 0.000 0.857 13 P CB 0.233 31.252 31.700 -1.135 0.000 0.787 14 E N -1.953 117.977 120.200 -0.449 0.000 2.409 14 E HA -0.150 4.159 4.350 -0.069 0.000 0.198 14 E C 1.537 178.019 176.600 -0.197 0.000 1.024 14 E CA 0.939 57.165 56.400 -0.291 0.000 0.861 14 E CB -0.542 28.962 29.700 -0.326 0.000 0.788 14 E HN 0.560 nan 8.360 nan 0.000 0.521 15 H N -2.153 116.904 119.070 -0.023 0.000 2.654 15 H HA 0.012 4.527 4.556 -0.068 0.000 0.264 15 H C 1.334 176.760 175.328 0.163 0.000 0.954 15 H CA -0.066 56.029 56.048 0.079 0.000 1.199 15 H CB 0.126 29.946 29.762 0.096 0.000 1.446 15 H HN 0.198 nan 8.280 nan 0.000 0.516 16 W N 2.015 123.395 121.300 0.132 0.000 2.325 16 W HA -0.185 4.434 4.660 -0.068 0.000 0.299 16 W C 2.470 179.046 176.519 0.095 0.000 1.215 16 W CA 1.545 58.957 57.345 0.110 0.000 1.244 16 W CB -1.333 28.142 29.460 0.025 0.000 1.140 16 W HN 0.578 nan 8.180 nan 0.000 0.523 17 H N -0.777 118.457 119.070 0.273 0.000 2.489 17 H HA -0.051 4.464 4.556 -0.068 0.000 0.295 17 H C 1.813 177.197 175.328 0.094 0.000 1.082 17 H CA 1.903 58.045 56.048 0.157 0.000 1.295 17 H CB -0.660 29.151 29.762 0.081 0.000 1.380 17 H HN 0.055 nan 8.280 nan 0.000 0.548 18 K N 0.015 120.091 120.400 -0.540 0.000 2.097 18 K HA -0.101 4.178 4.320 -0.069 0.000 0.205 18 K C 1.108 177.575 176.600 -0.222 0.000 1.050 18 K CA 1.481 57.549 56.287 -0.365 0.000 0.938 18 K CB 0.180 32.494 32.500 -0.310 0.000 0.718 18 K HN 0.466 nan 8.250 nan 0.000 0.442 19 D N -0.925 119.320 120.400 -0.258 0.000 2.355 19 D HA 0.041 4.639 4.640 -0.069 0.000 0.206 19 D C -0.325 175.439 176.300 -0.892 0.000 1.010 19 D CA 0.617 54.274 54.000 -0.572 0.000 0.875 19 D CB 0.517 40.877 40.800 -0.733 0.000 0.966 19 D HN 0.025 nan 8.370 nan 0.000 0.512 20 F N 0.250 120.155 119.950 -0.076 0.000 2.686 20 F HA 0.311 4.796 4.527 -0.071 0.000 0.365 20 F C -1.892 173.910 175.800 0.003 0.000 1.196 20 F CA -2.025 55.933 58.000 -0.071 0.000 1.198 20 F CB 1.876 40.786 39.000 -0.149 0.000 1.454 20 F HN -0.259 nan 8.300 nan 0.000 0.539 21 P HA -0.207 nan 4.420 nan 0.000 0.218 21 P C 2.014 179.385 177.300 0.119 0.000 1.146 21 P CA 1.299 64.466 63.100 0.110 0.000 0.813 21 P CB 0.368 32.101 31.700 0.054 0.000 0.778 22 I N -1.193 119.446 120.570 0.115 0.000 3.010 22 I HA -0.202 3.926 4.170 -0.069 0.000 0.271 22 I C 1.743 177.920 176.117 0.100 0.000 1.293 22 I CA 0.539 61.893 61.300 0.089 0.000 1.452 22 I CB -0.166 37.876 38.000 0.070 0.000 1.082 22 I HN -0.093 nan 8.210 nan 0.000 0.484 23 A N 0.468 123.376 122.820 0.147 0.000 2.076 23 A HA -0.192 4.086 4.320 -0.069 0.000 0.220 23 A C 1.934 179.580 177.584 0.104 0.000 1.160 23 A CA 1.343 53.475 52.037 0.158 0.000 0.653 23 A CB -0.304 18.851 19.000 0.258 0.000 0.801 23 A HN 0.473 nan 8.150 nan 0.000 0.455 24 K N -0.014 120.436 120.400 0.083 0.000 2.576 24 K HA 0.241 4.519 4.320 -0.069 0.000 0.209 24 K C 0.874 177.494 176.600 0.033 0.000 1.049 24 K CA 0.067 56.374 56.287 0.034 0.000 1.140 24 K CB 0.558 33.061 32.500 0.004 0.000 0.871 24 K HN 0.380 nan 8.250 nan 0.000 0.479 25 G N 0.941 109.771 108.800 0.049 0.000 2.611 25 G HA2 -0.042 3.877 3.960 -0.069 0.000 0.273 25 G HA3 -0.042 3.877 3.960 -0.069 0.000 0.273 25 G C 0.587 175.512 174.900 0.043 0.000 1.305 25 G CA -0.338 44.789 45.100 0.045 0.000 1.010 25 G HN 0.096 nan 8.290 nan 0.000 0.509 26 E N -0.509 119.718 120.200 0.045 0.000 2.371 26 E HA -0.033 4.276 4.350 -0.069 0.000 0.194 26 E C 1.334 177.976 176.600 0.070 0.000 1.012 26 E CA 0.456 56.885 56.400 0.048 0.000 0.860 26 E CB 0.225 29.950 29.700 0.042 0.000 0.811 26 E HN 0.654 nan 8.360 nan 0.000 0.502 27 R N 0.678 121.230 120.500 0.087 0.000 2.701 27 R HA 0.280 4.579 4.340 -0.069 0.000 0.281 27 R C -0.103 176.290 176.300 0.154 0.000 1.367 27 R CA -0.402 55.777 56.100 0.130 0.000 1.510 27 R CB 0.400 30.779 30.300 0.132 0.000 1.306 27 R HN -0.223 nan 8.270 nan 0.000 0.682 28 Q N 0.887 120.764 119.800 0.127 0.000 2.260 28 Q HA 0.404 4.703 4.340 -0.069 0.000 0.242 28 Q C -0.425 175.659 176.000 0.140 0.000 0.932 28 Q CA -0.145 55.732 55.803 0.124 0.000 0.891 28 Q CB 2.118 30.905 28.738 0.081 0.000 1.222 28 Q HN 0.355 nan 8.270 nan 0.000 0.453 29 S N 1.881 117.657 115.700 0.127 0.000 2.599 29 S HA 0.660 5.089 4.470 -0.069 0.000 0.294 29 S C -2.359 172.205 174.600 -0.061 0.000 1.094 29 S CA -1.119 57.092 58.200 0.020 0.000 0.931 29 S CB 2.108 65.307 63.200 -0.002 0.000 1.093 29 S HN 0.451 nan 8.310 nan 0.000 0.488 30 P HA 0.516 nan 4.420 nan 0.000 0.293 30 P C -0.959 176.134 177.300 -0.344 0.000 1.304 30 P CA -0.417 62.314 63.100 -0.616 0.000 0.767 30 P CB 0.593 31.766 31.700 -0.878 0.000 1.247 31 V N -4.425 115.267 119.914 -0.370 0.000 3.181 31 V HA 0.568 4.646 4.120 -0.069 0.000 0.308 31 V C -1.008 174.987 176.094 -0.164 0.000 1.214 31 V CA -1.080 61.075 62.300 -0.242 0.000 1.053 31 V CB 1.490 33.090 31.823 -0.372 0.000 1.069 31 V HN 0.447 nan 8.190 nan 0.000 0.441 32 D N 0.737 121.046 120.400 -0.153 0.000 2.225 32 D HA 0.479 5.078 4.640 -0.069 0.000 0.248 32 D C -0.405 175.780 176.300 -0.191 0.000 1.096 32 D CA -0.242 53.680 54.000 -0.129 0.000 0.863 32 D CB 1.040 41.775 40.800 -0.109 0.000 1.156 32 D HN 0.663 nan 8.370 nan 0.000 0.450 33 I N 3.550 123.982 120.570 -0.230 0.000 2.291 33 I HA 0.122 4.251 4.170 -0.069 0.000 0.290 33 I C 0.146 176.057 176.117 -0.344 0.000 1.050 33 I CA -0.518 60.552 61.300 -0.384 0.000 1.245 33 I CB 0.914 38.514 38.000 -0.667 0.000 1.405 33 I HN 0.365 nan 8.210 nan 0.000 0.478 34 D N 5.730 125.982 120.400 -0.246 0.000 2.365 34 D HA 0.016 4.614 4.640 -0.069 0.000 0.237 34 D C 1.462 177.658 176.300 -0.172 0.000 1.190 34 D CA -0.102 53.804 54.000 -0.156 0.000 0.867 34 D CB 1.300 42.053 40.800 -0.078 0.000 1.050 34 D HN 0.671 nan 8.370 nan 0.000 0.491 35 T N 1.374 115.804 114.554 -0.208 0.000 2.929 35 T HA -0.186 4.123 4.350 -0.069 0.000 0.271 35 T C 1.340 175.933 174.700 -0.178 0.000 1.085 35 T CA 1.034 63.036 62.100 -0.164 0.000 1.125 35 T CB -0.183 68.606 68.868 -0.132 0.000 0.874 35 T HN 0.471 nan 8.240 nan 0.000 0.494 36 H N 0.239 119.322 119.070 0.022 0.000 2.548 36 H HA 0.243 4.757 4.556 -0.069 0.000 0.265 36 H C 1.542 176.875 175.328 0.008 0.000 0.969 36 H CA 0.990 57.050 56.048 0.020 0.000 1.155 36 H CB 0.258 30.027 29.762 0.011 0.000 1.394 36 H HN 0.452 nan 8.280 nan 0.000 0.570 37 T N -0.234 114.365 114.554 0.075 0.000 2.990 37 T HA 0.269 4.578 4.350 -0.069 0.000 0.250 37 T C 1.102 175.817 174.700 0.025 0.000 1.041 37 T CA 0.095 62.219 62.100 0.040 0.000 1.010 37 T CB 0.332 69.207 68.868 0.011 0.000 1.003 37 T HN 0.294 nan 8.240 nan 0.000 0.499 38 A N 1.971 124.802 122.820 0.018 0.000 2.498 38 A HA 0.479 4.758 4.320 -0.069 0.000 0.239 38 A C 0.224 177.843 177.584 0.060 0.000 1.068 38 A CA -0.087 51.978 52.037 0.046 0.000 0.766 38 A CB 0.140 19.203 19.000 0.104 0.000 1.003 38 A HN 0.178 nan 8.150 nan 0.000 0.497 39 K N 1.931 122.368 120.400 0.061 0.000 2.234 39 K HA 0.332 4.611 4.320 -0.069 0.000 0.277 39 K C -0.944 175.680 176.600 0.041 0.000 1.038 39 K CA -0.416 55.901 56.287 0.051 0.000 0.888 39 K CB 0.263 32.783 32.500 0.033 0.000 1.091 39 K HN 0.556 nan 8.250 nan 0.000 0.467 40 Y N 3.543 123.795 120.300 -0.080 0.000 2.544 40 Y HA 0.196 4.705 4.550 -0.069 0.000 0.330 40 Y C -0.552 175.303 175.900 -0.076 0.000 1.136 40 Y CA -0.047 57.976 58.100 -0.129 0.000 1.417 40 Y CB 0.584 38.963 38.460 -0.135 0.000 1.229 40 Y HN 0.628 nan 8.280 nan 0.000 0.532 41 D N 9.244 129.235 120.400 -0.681 0.000 2.461 41 D HA 0.238 4.837 4.640 -0.069 0.000 0.240 41 D C -2.073 173.756 176.300 -0.785 0.000 1.094 41 D CA -2.201 51.459 54.000 -0.567 0.000 0.868 41 D CB 1.768 42.420 40.800 -0.246 0.000 1.062 41 D HN 0.408 nan 8.370 nan 0.000 0.530 42 P HA -0.075 nan 4.420 nan 0.000 0.234 42 P C 1.114 178.288 177.300 -0.211 0.000 1.167 42 P CA 0.345 63.159 63.100 -0.476 0.000 0.763 42 P CB 0.547 32.111 31.700 -0.228 0.000 0.835 43 S N -0.811 114.774 115.700 -0.191 0.000 2.470 43 S HA 0.050 4.479 4.470 -0.069 0.000 0.225 43 S C 1.001 175.563 174.600 -0.064 0.000 1.006 43 S CA -0.197 57.946 58.200 -0.095 0.000 0.934 43 S CB -0.732 62.424 63.200 -0.074 0.000 0.778 43 S HN 0.044 nan 8.310 nan 0.000 0.517 44 L N 2.820 123.992 121.223 -0.085 0.000 2.499 44 L HA 0.158 4.457 4.340 -0.069 0.000 0.273 44 L C 0.313 177.199 176.870 0.027 0.000 1.195 44 L CA 0.109 54.946 54.840 -0.004 0.000 0.882 44 L CB 0.462 42.516 42.059 -0.008 0.000 1.133 44 L HN 0.184 nan 8.230 nan 0.000 0.483 45 K N 4.072 124.514 120.400 0.070 0.000 2.087 45 K HA 0.417 4.695 4.320 -0.069 0.000 0.255 45 K C -2.307 174.365 176.600 0.120 0.000 0.988 45 K CA -1.738 54.585 56.287 0.060 0.000 0.915 45 K CB 0.492 33.009 32.500 0.028 0.000 1.043 45 K HN 0.273 nan 8.250 nan 0.000 0.457 46 P HA 0.045 nan 4.420 nan 0.000 0.272 46 P C -0.601 176.735 177.300 0.060 0.000 1.223 46 P CA -0.116 63.045 63.100 0.103 0.000 0.784 46 P CB 0.468 32.192 31.700 0.040 0.000 0.923 47 L N 1.114 122.366 121.223 0.047 0.000 2.417 47 L HA 0.245 4.544 4.340 -0.069 0.000 0.268 47 L C 0.829 177.630 176.870 -0.116 0.000 1.158 47 L CA 0.275 55.050 54.840 -0.107 0.000 0.819 47 L CB 0.578 42.525 42.059 -0.187 0.000 1.112 47 L HN 0.347 nan 8.230 nan 0.000 0.458 48 S N 2.338 117.943 115.700 -0.158 0.000 2.667 48 S HA 0.475 4.904 4.470 -0.069 0.000 0.304 48 S C -0.752 173.716 174.600 -0.220 0.000 1.135 48 S CA -0.635 57.474 58.200 -0.151 0.000 1.125 48 S CB 0.657 63.790 63.200 -0.112 0.000 0.996 48 S HN 0.276 nan 8.310 nan 0.000 0.474 49 V N 4.947 124.697 119.914 -0.273 0.000 2.328 49 V HA 0.461 4.540 4.120 -0.069 0.000 0.278 49 V C -0.042 175.814 176.094 -0.395 0.000 1.021 49 V CA -0.560 61.466 62.300 -0.457 0.000 0.838 49 V CB 1.378 32.834 31.823 -0.612 0.000 0.999 49 V HN 0.835 nan 8.190 nan 0.000 0.447 50 S N 5.011 120.531 115.700 -0.299 0.000 2.505 50 S HA 0.455 4.884 4.470 -0.069 0.000 0.280 50 S C -0.267 174.375 174.600 0.071 0.000 1.197 50 S CA -0.364 57.769 58.200 -0.110 0.000 1.138 50 S CB 0.165 63.337 63.200 -0.046 0.000 1.010 50 S HN 0.657 nan 8.310 nan 0.000 0.480 51 Y N 1.591 121.873 120.300 -0.030 0.000 2.531 51 Y HA 0.110 4.621 4.550 -0.066 0.000 0.249 51 Y C 1.874 177.767 175.900 -0.011 0.000 1.168 51 Y CA -1.415 56.668 58.100 -0.028 0.000 1.226 51 Y CB -0.245 38.191 38.460 -0.039 0.000 1.177 51 Y HN 0.577 nan 8.280 nan 0.000 0.527 52 D N -0.488 119.991 120.400 0.132 0.000 2.182 52 D HA -0.184 4.415 4.640 -0.069 0.000 0.201 52 D C 0.875 177.216 176.300 0.070 0.000 0.986 52 D CA 1.170 55.216 54.000 0.076 0.000 0.847 52 D CB 0.039 40.863 40.800 0.040 0.000 0.942 52 D HN 0.253 nan 8.370 nan 0.000 0.467 53 Q N 0.362 120.209 119.800 0.078 0.000 2.246 53 Q HA 0.344 4.643 4.340 -0.069 0.000 0.202 53 Q C 0.286 176.340 176.000 0.091 0.000 0.883 53 Q CA -0.174 55.670 55.803 0.069 0.000 0.952 53 Q CB 0.701 29.472 28.738 0.055 0.000 1.078 53 Q HN 0.347 nan 8.270 nan 0.000 0.493 54 A N 1.181 124.067 122.820 0.108 0.000 2.540 54 A HA 0.206 4.485 4.320 -0.069 0.000 0.239 54 A C 0.067 177.786 177.584 0.224 0.000 1.061 54 A CA 0.562 52.690 52.037 0.152 0.000 0.758 54 A CB 0.214 19.270 19.000 0.094 0.000 0.991 54 A HN 0.091 nan 8.150 nan 0.000 0.502 55 T N 2.616 117.351 114.554 0.303 0.000 2.991 55 T HA 0.434 4.742 4.350 -0.069 0.000 0.347 55 T C 0.205 174.998 174.700 0.155 0.000 1.122 55 T CA -0.045 62.172 62.100 0.195 0.000 1.062 55 T CB 0.436 69.377 68.868 0.121 0.000 1.043 55 T HN 0.940 nan 8.240 nan 0.000 0.491 56 S N 3.116 118.785 115.700 -0.053 0.000 2.592 56 S HA 0.555 4.984 4.470 -0.069 0.000 0.271 56 S C 0.785 175.242 174.600 -0.239 0.000 1.326 56 S CA -0.788 57.092 58.200 -0.534 0.000 1.024 56 S CB 0.945 63.834 63.200 -0.519 0.000 0.921 56 S HN 0.584 nan 8.310 nan 0.000 0.527 57 L N 0.317 121.396 121.223 -0.239 0.000 2.663 57 L HA 0.493 4.792 4.340 -0.069 0.000 0.218 57 L C 1.085 177.925 176.870 -0.050 0.000 1.043 57 L CA -0.060 54.720 54.840 -0.099 0.000 0.876 57 L CB 0.251 42.272 42.059 -0.064 0.000 1.263 57 L HN 0.737 nan 8.230 nan 0.000 0.486 58 R N 0.006 120.464 120.500 -0.070 0.000 2.716 58 R HA 0.542 4.841 4.340 -0.069 0.000 0.271 58 R C -2.088 174.153 176.300 -0.098 0.000 1.028 58 R CA -0.587 55.494 56.100 -0.032 0.000 0.883 58 R CB 2.773 33.045 30.300 -0.047 0.000 1.250 58 R HN -0.017 nan 8.270 nan 0.000 0.465 59 I N 3.480 123.970 120.570 -0.134 0.000 2.465 59 I HA 0.482 4.610 4.170 -0.069 0.000 0.291 59 I C -1.763 174.263 176.117 -0.152 0.000 1.014 59 I CA -1.071 60.076 61.300 -0.255 0.000 1.093 59 I CB 1.745 39.408 38.000 -0.561 0.000 1.267 59 I HN 0.592 nan 8.210 nan 0.000 0.431 60 L N 7.929 129.097 121.223 -0.092 0.000 2.422 60 L HA 0.547 4.845 4.340 -0.069 0.000 0.264 60 L C -1.361 175.519 176.870 0.017 0.000 0.984 60 L CA -0.317 54.496 54.840 -0.045 0.000 0.819 60 L CB 1.850 43.886 42.059 -0.039 0.000 1.330 60 L HN 0.603 nan 8.230 nan 0.000 0.410 61 N N 2.531 121.235 118.700 0.007 0.000 2.462 61 N HA 0.181 4.880 4.740 -0.069 0.000 0.242 61 N C -0.383 175.135 175.510 0.014 0.000 1.010 61 N CA -0.206 52.872 53.050 0.046 0.000 0.939 61 N CB 1.052 39.546 38.487 0.011 0.000 1.127 61 N HN 0.757 nan 8.380 nan 0.000 0.509 62 D N 2.483 122.900 120.400 0.029 0.000 2.340 62 D HA 0.171 4.770 4.640 -0.069 0.000 0.217 62 D C 1.114 177.330 176.300 -0.141 0.000 1.081 62 D CA 0.289 54.282 54.000 -0.012 0.000 0.842 62 D CB -0.281 40.552 40.800 0.055 0.000 0.934 62 D HN 0.689 nan 8.370 nan 0.000 0.511 63 G N 0.061 108.783 108.800 -0.131 0.000 2.195 63 G HA2 -0.324 3.595 3.960 -0.069 0.000 0.246 63 G HA3 -0.324 3.595 3.960 -0.069 0.000 0.246 63 G C 0.783 175.511 174.900 -0.287 0.000 0.984 63 G CA 0.457 45.398 45.100 -0.266 0.000 0.633 63 G HN 0.559 nan 8.290 nan 0.000 0.525 64 H N -0.371 118.808 119.070 0.181 0.000 3.091 64 H HA 0.675 5.224 4.556 -0.012 0.000 0.249 64 H C 1.069 176.547 175.328 0.251 0.000 0.985 64 H CA 0.938 57.174 56.048 0.314 0.000 1.177 64 H CB 1.067 30.979 29.762 0.249 0.000 1.456 64 H HN 1.084 nan 8.280 nan 0.000 0.467 65 A N 0.421 123.382 122.820 0.235 0.000 2.428 65 A HA 0.458 4.736 4.320 -0.069 0.000 0.304 65 A C -1.868 175.848 177.584 0.220 0.000 1.085 65 A CA -0.818 51.317 52.037 0.164 0.000 0.605 65 A CB 0.166 19.169 19.000 0.006 0.000 1.393 65 A HN 0.180 nan 8.150 nan 0.000 0.541 66 F N 0.007 120.072 119.950 0.191 0.000 2.508 66 F HA 0.813 5.286 4.527 -0.089 0.000 0.325 66 F C -0.474 175.356 175.800 0.050 0.000 1.090 66 F CA -0.843 57.183 58.000 0.042 0.000 0.945 66 F CB 1.383 40.338 39.000 -0.076 0.000 1.156 66 F HN 0.515 nan 8.300 nan 0.000 0.463 67 N N 1.514 120.265 118.700 0.084 0.000 2.284 67 N HA 0.620 5.318 4.740 -0.069 0.000 0.300 67 N C -1.799 173.605 175.510 -0.176 0.000 1.047 67 N CA -1.066 51.957 53.050 -0.045 0.000 0.821 67 N CB 2.800 41.267 38.487 -0.033 0.000 1.337 67 N HN 0.456 nan 8.380 nan 0.000 0.482 68 V N 1.852 121.498 119.914 -0.447 0.000 2.347 68 V HA 0.227 4.306 4.120 -0.069 0.000 0.280 68 V C -0.177 175.673 176.094 -0.407 0.000 1.021 68 V CA -0.513 61.429 62.300 -0.596 0.000 0.847 68 V CB 0.917 32.047 31.823 -1.155 0.000 0.990 68 V HN 0.663 nan 8.190 nan 0.000 0.444 69 E N 4.152 124.175 120.200 -0.295 0.000 2.242 69 E HA 0.629 4.938 4.350 -0.069 0.000 0.275 69 E C -1.379 175.052 176.600 -0.281 0.000 1.002 69 E CA -0.397 55.918 56.400 -0.142 0.000 0.841 69 E CB 1.802 31.447 29.700 -0.092 0.000 1.109 69 E HN 0.476 nan 8.360 nan 0.000 0.394 70 F N 0.402 120.341 119.950 -0.019 0.000 2.579 70 F HA 0.175 4.661 4.527 -0.068 0.000 0.324 70 F C 0.167 175.988 175.800 0.034 0.000 1.058 70 F CA -1.163 56.847 58.000 0.017 0.000 0.944 70 F CB 1.256 40.264 39.000 0.012 0.000 1.245 70 F HN 0.317 nan 8.300 nan 0.000 0.477 71 D N 1.298 121.832 120.400 0.224 0.000 2.338 71 D HA 0.094 4.693 4.640 -0.069 0.000 0.255 71 D C -0.171 176.242 176.300 0.188 0.000 1.237 71 D CA -0.166 53.929 54.000 0.160 0.000 0.883 71 D CB 0.404 41.273 40.800 0.115 0.000 1.087 71 D HN 0.519 nan 8.370 nan 0.000 0.485 72 D N 1.337 121.862 120.400 0.209 0.000 2.643 72 D HA -0.029 4.570 4.640 -0.069 0.000 0.244 72 D C 0.571 177.034 176.300 0.271 0.000 1.257 72 D CA -0.254 53.898 54.000 0.253 0.000 0.831 72 D CB -0.348 40.713 40.800 0.435 0.000 1.043 72 D HN 0.210 nan 8.370 nan 0.000 0.488 73 S N -1.119 114.691 115.700 0.184 0.000 2.558 73 S HA 0.081 4.510 4.470 -0.069 0.000 0.217 73 S C 0.673 175.345 174.600 0.121 0.000 0.975 73 S CA -0.049 58.248 58.200 0.162 0.000 0.912 73 S CB 0.059 63.328 63.200 0.114 0.000 0.776 73 S HN 0.304 nan 8.310 nan 0.000 0.526 74 Q N -0.094 119.761 119.800 0.092 0.000 2.590 74 Q HA 0.313 4.612 4.340 -0.069 0.000 0.295 74 Q C -1.869 174.141 176.000 0.015 0.000 0.973 74 Q CA -0.932 54.901 55.803 0.048 0.000 0.768 74 Q CB 0.932 29.697 28.738 0.045 0.000 1.479 74 Q HN 0.067 nan 8.270 nan 0.000 0.419 75 D N 1.692 122.086 120.400 -0.010 0.000 2.600 75 D HA 0.068 4.667 4.640 -0.069 0.000 0.226 75 D C 0.204 176.507 176.300 0.005 0.000 1.119 75 D CA 0.436 54.418 54.000 -0.029 0.000 1.051 75 D CB 0.432 41.206 40.800 -0.044 0.000 1.106 75 D HN 0.307 nan 8.370 nan 0.000 0.491 76 K N 0.333 120.748 120.400 0.026 0.000 2.078 76 K HA 0.135 4.414 4.320 -0.069 0.000 0.203 76 K C 0.811 177.450 176.600 0.066 0.000 1.043 76 K CA 0.477 56.794 56.287 0.049 0.000 0.960 76 K CB 0.511 33.053 32.500 0.071 0.000 0.761 76 K HN 0.119 nan 8.250 nan 0.000 0.448 77 A N 1.860 124.718 122.820 0.063 0.000 2.310 77 A HA 0.488 4.767 4.320 -0.069 0.000 0.304 77 A C -0.528 177.153 177.584 0.162 0.000 1.231 77 A CA -0.680 51.435 52.037 0.130 0.000 0.799 77 A CB 0.689 19.651 19.000 -0.062 0.000 1.162 77 A HN 0.049 nan 8.150 nan 0.000 0.486 78 V N 0.540 120.563 119.914 0.181 0.000 3.102 78 V HA 0.915 4.993 4.120 -0.069 0.000 0.312 78 V C -1.064 175.057 176.094 0.044 0.000 1.135 78 V CA -1.048 61.321 62.300 0.115 0.000 1.022 78 V CB 1.761 33.589 31.823 0.007 0.000 1.056 78 V HN 0.962 nan 8.190 nan 0.000 0.436 79 L N 2.295 123.495 121.223 -0.037 0.000 2.362 79 L HA 0.818 5.117 4.340 -0.069 0.000 0.275 79 L C -0.342 176.435 176.870 -0.155 0.000 0.998 79 L CA 0.041 54.742 54.840 -0.231 0.000 0.820 79 L CB 1.436 43.141 42.059 -0.591 0.000 1.270 79 L HN 0.967 nan 8.230 nan 0.000 0.415 80 K N 2.818 123.119 120.400 -0.164 0.000 2.430 80 K HA 0.873 5.152 4.320 -0.069 0.000 0.268 80 K C -0.274 176.243 176.600 -0.138 0.000 1.043 80 K CA -0.674 55.550 56.287 -0.105 0.000 0.899 80 K CB 1.681 34.142 32.500 -0.064 0.000 1.472 80 K HN 0.884 nan 8.250 nan 0.000 0.451 81 G N -0.048 108.696 108.800 -0.094 0.000 2.598 81 G HA2 0.042 3.960 3.960 -0.069 0.000 0.244 81 G HA3 0.042 3.960 3.960 -0.069 0.000 0.244 81 G C 0.479 175.310 174.900 -0.114 0.000 1.302 81 G CA 0.125 45.175 45.100 -0.084 0.000 0.903 81 G HN 1.313 nan 8.290 nan 0.000 0.575 82 G N -0.791 107.968 108.800 -0.069 0.000 2.596 82 G HA2 -0.043 3.876 3.960 -0.069 0.000 0.295 82 G HA3 -0.043 3.876 3.960 -0.069 0.000 0.295 82 G C -0.404 174.488 174.900 -0.012 0.000 1.240 82 G CA 1.662 46.729 45.100 -0.056 0.000 0.985 82 G HN 1.601 nan 8.290 nan 0.000 0.555 83 P HA 0.271 nan 4.420 nan 0.000 0.257 83 P C 0.599 177.866 177.300 -0.056 0.000 1.281 83 P CA 0.157 63.250 63.100 -0.013 0.000 0.826 83 P CB -0.006 31.706 31.700 0.021 0.000 1.237 84 L N 0.540 121.697 121.223 -0.110 0.000 2.375 84 L HA 0.369 4.668 4.340 -0.069 0.000 0.271 84 L C 0.318 177.199 176.870 0.018 0.000 1.107 84 L CA -0.235 54.555 54.840 -0.084 0.000 0.806 84 L CB 0.529 42.450 42.059 -0.229 0.000 1.146 84 L HN -0.227 nan 8.230 nan 0.000 0.447 85 D N 2.716 123.174 120.400 0.098 0.000 2.453 85 D HA 0.551 5.149 4.640 -0.069 0.000 0.238 85 D C 0.314 176.669 176.300 0.092 0.000 1.088 85 D CA 0.263 54.305 54.000 0.069 0.000 0.854 85 D CB 1.868 42.696 40.800 0.046 0.000 1.076 85 D HN 0.788 nan 8.370 nan 0.000 0.533 86 G N 1.716 110.546 108.800 0.050 0.000 2.422 86 G HA2 -0.100 3.819 3.960 -0.069 0.000 0.607 86 G HA3 -0.100 3.819 3.960 -0.069 0.000 0.607 86 G C -0.776 174.141 174.900 0.027 0.000 1.270 86 G CA -0.945 44.146 45.100 -0.014 0.000 0.992 86 G HN 0.317 nan 8.290 nan 0.000 0.499 87 T N 0.779 115.277 114.554 -0.093 0.000 2.797 87 T HA 0.636 4.945 4.350 -0.069 0.000 0.279 87 T C -1.224 173.366 174.700 -0.184 0.000 0.991 87 T CA -0.028 62.032 62.100 -0.067 0.000 0.979 87 T CB 1.175 69.975 68.868 -0.114 0.000 0.943 87 T HN 0.485 nan 8.240 nan 0.000 0.444 88 Y N 1.888 122.082 120.300 -0.177 0.000 2.341 88 Y HA 0.477 4.985 4.550 -0.070 0.000 0.338 88 Y C 0.814 176.607 175.900 -0.179 0.000 0.965 88 Y CA -1.125 56.864 58.100 -0.185 0.000 1.108 88 Y CB 1.196 39.583 38.460 -0.122 0.000 1.180 88 Y HN 0.356 nan 8.280 nan 0.000 0.458 89 R N 2.623 122.939 120.500 -0.306 0.000 2.349 89 R HA 0.385 4.683 4.340 -0.069 0.000 0.299 89 R C -0.916 175.321 176.300 -0.104 0.000 1.027 89 R CA -1.124 54.806 56.100 -0.284 0.000 0.958 89 R CB 1.179 31.110 30.300 -0.616 0.000 1.047 89 R HN 0.539 nan 8.270 nan 0.000 0.468 90 L N 4.178 125.389 121.223 -0.021 0.000 2.410 90 L HA 0.092 4.391 4.340 -0.069 0.000 0.273 90 L C 0.526 177.340 176.870 -0.094 0.000 1.144 90 L CA 0.817 55.493 54.840 -0.273 0.000 0.863 90 L CB 0.512 42.272 42.059 -0.499 0.000 1.140 90 L HN 0.808 nan 8.230 nan 0.000 0.463 91 I N 2.501 123.074 120.570 0.005 0.000 3.883 91 I HA 0.196 4.324 4.170 -0.069 0.000 0.305 91 I C -0.320 175.889 176.117 0.154 0.000 1.247 91 I CA 0.086 61.481 61.300 0.158 0.000 1.350 91 I CB 0.278 38.402 38.000 0.208 0.000 1.194 91 I HN 0.907 nan 8.210 nan 0.000 0.441 92 Q N 0.504 120.364 119.800 0.100 0.000 2.776 92 Q HA 0.371 4.669 4.340 -0.069 0.000 0.289 92 Q C -1.375 174.732 176.000 0.178 0.000 0.912 92 Q CA -0.823 55.081 55.803 0.168 0.000 0.789 92 Q CB 1.292 30.064 28.738 0.058 0.000 1.498 92 Q HN 0.149 nan 8.270 nan 0.000 0.408 93 F N -1.070 118.973 119.950 0.155 0.000 2.599 93 F HA 0.925 5.415 4.527 -0.063 0.000 0.311 93 F C -1.021 174.762 175.800 -0.028 0.000 1.076 93 F CA -0.572 57.422 58.000 -0.011 0.000 0.937 93 F CB 1.932 40.889 39.000 -0.073 0.000 1.282 93 F HN 0.897 nan 8.300 nan 0.000 0.460 94 H N -0.400 118.742 119.070 0.121 0.000 2.960 94 H HA 0.645 5.163 4.556 -0.063 0.000 0.323 94 H C -2.262 172.895 175.328 -0.285 0.000 1.326 94 H CA -1.102 54.874 56.048 -0.119 0.000 1.124 94 H CB 1.761 31.458 29.762 -0.109 0.000 1.853 94 H HN 0.650 nan 8.280 nan 0.000 0.536 95 F N -0.289 119.558 119.950 -0.171 0.000 2.631 95 F HA 0.513 4.994 4.527 -0.076 0.000 0.328 95 F C 0.151 175.956 175.800 0.008 0.000 1.067 95 F CA -0.654 57.346 58.000 -0.000 0.000 0.969 95 F CB 1.782 40.888 39.000 0.177 0.000 1.332 95 F HN 0.423 nan 8.300 nan 0.000 0.490 96 H N -0.106 119.306 119.070 0.568 0.000 2.667 96 H HA 0.353 4.870 4.556 -0.064 0.000 0.353 96 H C -1.548 174.110 175.328 0.551 0.000 1.072 96 H CA -0.913 55.337 56.048 0.336 0.000 1.214 96 H CB 2.128 32.043 29.762 0.255 0.000 1.600 96 H HN 0.808 nan 8.280 nan 0.000 0.527 97 W N 1.599 123.148 121.300 0.415 0.000 3.042 97 W HA 0.695 5.302 4.660 -0.087 0.000 0.342 97 W C -0.782 175.953 176.519 0.360 0.000 1.240 97 W CA -1.301 56.252 57.345 0.348 0.000 1.166 97 W CB 0.520 30.207 29.460 0.378 0.000 1.469 97 W HN 0.692 nan 8.180 nan 0.000 0.579 98 G N -0.268 108.821 108.800 0.481 0.000 2.705 98 G HA2 0.432 4.350 3.960 -0.069 0.000 0.299 98 G HA3 0.432 4.350 3.960 -0.069 0.000 0.299 98 G C 0.181 175.316 174.900 0.393 0.000 1.315 98 G CA -0.427 44.917 45.100 0.406 0.000 1.045 98 G HN 0.930 nan 8.290 nan 0.000 0.517 99 S N -1.537 114.349 115.700 0.311 0.000 2.501 99 S HA 0.306 4.735 4.470 -0.069 0.000 0.220 99 S C 0.619 175.329 174.600 0.184 0.000 0.997 99 S CA 0.028 58.374 58.200 0.243 0.000 0.919 99 S CB -0.276 63.047 63.200 0.204 0.000 0.778 99 S HN 0.300 nan 8.310 nan 0.000 0.523 100 L N 0.862 122.188 121.223 0.172 0.000 2.376 100 L HA 0.489 4.788 4.340 -0.069 0.000 0.258 100 L C -0.084 176.843 176.870 0.094 0.000 1.013 100 L CA -0.914 53.994 54.840 0.113 0.000 0.822 100 L CB 1.621 43.736 42.059 0.094 0.000 1.388 100 L HN -0.170 nan 8.230 nan 0.000 0.413 101 D N 1.336 121.772 120.400 0.059 0.000 2.263 101 D HA -0.089 4.509 4.640 -0.069 0.000 0.208 101 D C 1.689 177.998 176.300 0.015 0.000 0.971 101 D CA 1.255 55.280 54.000 0.041 0.000 0.867 101 D CB 0.103 40.916 40.800 0.021 0.000 0.929 101 D HN 0.835 nan 8.370 nan 0.000 0.492 102 G N 0.090 108.891 108.800 0.002 0.000 2.920 102 G HA2 -0.026 3.893 3.960 -0.069 0.000 0.208 102 G HA3 -0.026 3.893 3.960 -0.069 0.000 0.208 102 G C 0.509 175.360 174.900 -0.082 0.000 1.159 102 G CA 0.013 45.087 45.100 -0.042 0.000 0.784 102 G HN 0.365 nan 8.290 nan 0.000 0.535 103 Q N -3.407 116.351 119.800 -0.070 0.000 2.534 103 Q HA 0.603 4.902 4.340 -0.069 0.000 0.290 103 Q C 0.093 175.962 176.000 -0.218 0.000 0.991 103 Q CA -0.519 55.153 55.803 -0.218 0.000 0.783 103 Q CB 1.497 30.151 28.738 -0.140 0.000 1.470 103 Q HN 0.369 nan 8.270 nan 0.000 0.406 104 G N 0.524 108.956 108.800 -0.613 0.000 3.211 104 G HA2 -0.163 3.756 3.960 -0.069 0.000 0.202 104 G HA3 -0.163 3.756 3.960 -0.069 0.000 0.202 104 G C 0.059 174.823 174.900 -0.227 0.000 1.035 104 G CA 0.085 44.985 45.100 -0.333 0.000 0.846 104 G HN 1.128 nan 8.290 nan 0.000 0.464 105 S N 0.503 116.115 115.700 -0.147 0.000 2.603 105 S HA 0.603 5.032 4.470 -0.069 0.000 0.268 105 S C 0.838 175.442 174.600 0.006 0.000 1.317 105 S CA 0.574 58.847 58.200 0.121 0.000 1.012 105 S CB 2.086 65.512 63.200 0.376 0.000 0.926 105 S HN 0.365 nan 8.310 nan 0.000 0.539 106 E N 0.678 120.981 120.200 0.171 0.000 2.079 106 E HA 0.033 4.342 4.350 -0.069 0.000 0.191 106 E C -0.079 176.529 176.600 0.013 0.000 0.961 106 E CA 0.535 56.989 56.400 0.091 0.000 0.823 106 E CB -0.172 29.537 29.700 0.014 0.000 0.789 106 E HN 0.766 nan 8.360 nan 0.000 0.459 107 H N 0.543 119.728 119.070 0.192 0.000 2.607 107 H HA 0.163 4.677 4.556 -0.069 0.000 0.367 107 H C 0.067 175.541 175.328 0.243 0.000 1.181 107 H CA 0.413 56.573 56.048 0.187 0.000 1.402 107 H CB 1.032 30.945 29.762 0.251 0.000 1.474 107 H HN 0.019 nan 8.280 nan 0.000 0.596 108 T N -1.229 113.437 114.554 0.186 0.000 2.906 108 T HA 0.602 4.911 4.350 -0.069 0.000 0.295 108 T C -0.958 173.705 174.700 -0.062 0.000 1.075 108 T CA -1.012 61.089 62.100 0.002 0.000 1.005 108 T CB 1.192 70.015 68.868 -0.076 0.000 1.136 108 T HN 0.272 nan 8.240 nan 0.000 0.498 109 V N 2.427 122.247 119.914 -0.156 0.000 2.350 109 V HA 0.364 4.443 4.120 -0.069 0.000 0.285 109 V C -0.458 175.543 176.094 -0.155 0.000 1.014 109 V CA -0.602 61.587 62.300 -0.184 0.000 0.831 109 V CB 0.697 32.450 31.823 -0.116 0.000 1.000 109 V HN 1.121 nan 8.190 nan 0.000 0.433 110 D N 4.793 125.103 120.400 -0.150 0.000 2.708 110 D HA -0.172 4.427 4.640 -0.069 0.000 0.236 110 D C 1.019 177.263 176.300 -0.094 0.000 1.146 110 D CA 0.902 54.843 54.000 -0.099 0.000 0.662 110 D CB -0.429 40.332 40.800 -0.065 0.000 1.059 110 D HN 0.789 nan 8.370 nan 0.000 0.428 111 K N -2.592 117.744 120.400 -0.106 0.000 3.553 111 K HA -0.242 4.037 4.320 -0.069 0.000 0.303 111 K C 0.500 177.016 176.600 -0.139 0.000 1.327 111 K CA 1.294 57.520 56.287 -0.101 0.000 0.983 111 K CB -1.391 31.065 32.500 -0.074 0.000 1.275 111 K HN 0.596 nan 8.250 nan 0.000 0.453 112 K N 2.237 122.525 120.400 -0.186 0.000 2.276 112 K HA 0.186 4.465 4.320 -0.069 0.000 0.283 112 K C -0.409 175.974 176.600 -0.361 0.000 1.044 112 K CA -0.110 56.007 56.287 -0.284 0.000 0.944 112 K CB 0.607 32.895 32.500 -0.353 0.000 1.012 112 K HN -0.034 nan 8.250 nan 0.000 0.472 113 K N 3.168 123.352 120.400 -0.360 0.000 2.138 113 K HA 0.221 4.499 4.320 -0.069 0.000 0.263 113 K C -0.946 175.400 176.600 -0.422 0.000 0.965 113 K CA -0.662 55.428 56.287 -0.329 0.000 0.868 113 K CB 0.985 33.306 32.500 -0.299 0.000 1.083 113 K HN 0.395 nan 8.250 nan 0.000 0.443 114 Y N -0.306 119.889 120.300 -0.175 0.000 2.519 114 Y HA 0.227 4.735 4.550 -0.070 0.000 0.324 114 Y C 1.273 177.161 175.900 -0.020 0.000 1.214 114 Y CA -0.250 57.801 58.100 -0.081 0.000 1.260 114 Y CB 1.340 39.789 38.460 -0.019 0.000 1.311 114 Y HN 0.746 nan 8.280 nan 0.000 0.505 115 A N 0.886 123.836 122.820 0.218 0.000 2.015 115 A HA 0.365 4.644 4.320 -0.069 0.000 0.219 115 A C 0.733 178.458 177.584 0.236 0.000 1.163 115 A CA 1.653 53.785 52.037 0.159 0.000 0.646 115 A CB -0.525 18.549 19.000 0.124 0.000 0.806 115 A HN 0.771 nan 8.150 nan 0.000 0.448 116 A N -1.805 121.207 122.820 0.320 0.000 2.540 116 A HA 0.656 4.935 4.320 -0.069 0.000 0.291 116 A C -1.069 176.781 177.584 0.443 0.000 1.083 116 A CA -0.224 52.068 52.037 0.425 0.000 0.650 116 A CB 0.648 19.942 19.000 0.491 0.000 1.292 116 A HN 0.213 nan 8.150 nan 0.000 0.435 117 E N -0.045 120.429 120.200 0.457 0.000 2.290 117 E HA 0.510 4.818 4.350 -0.069 0.000 0.274 117 E C -2.016 174.676 176.600 0.153 0.000 0.889 117 E CA -0.643 55.936 56.400 0.299 0.000 0.760 117 E CB 1.777 31.632 29.700 0.257 0.000 1.206 117 E HN 0.781 nan 8.360 nan 0.000 0.419 118 L N 4.585 125.821 121.223 0.020 0.000 2.289 118 L HA 0.434 4.733 4.340 -0.069 0.000 0.285 118 L C -1.483 175.299 176.870 -0.147 0.000 1.049 118 L CA -0.079 54.572 54.840 -0.316 0.000 0.804 118 L CB 0.983 42.823 42.059 -0.366 0.000 1.195 118 L HN 0.628 nan 8.230 nan 0.000 0.428 119 H N 5.532 124.424 119.070 -0.298 0.000 2.646 119 H HA 0.470 4.985 4.556 -0.070 0.000 0.328 119 H C -1.077 174.131 175.328 -0.200 0.000 0.998 119 H CA -0.842 55.099 56.048 -0.179 0.000 1.225 119 H CB 1.449 31.113 29.762 -0.164 0.000 1.457 119 H HN 0.496 nan 8.280 nan 0.000 0.505 120 L N 4.611 125.867 121.223 0.055 0.000 2.262 120 L HA 0.261 4.560 4.340 -0.069 0.000 0.288 120 L C -0.427 176.438 176.870 -0.009 0.000 1.035 120 L CA -0.688 54.168 54.840 0.026 0.000 0.820 120 L CB 1.200 43.310 42.059 0.086 0.000 1.204 120 L HN 0.370 nan 8.230 nan 0.000 0.424 121 V N 2.964 122.844 119.914 -0.056 0.000 2.432 121 V HA 0.334 4.412 4.120 -0.069 0.000 0.275 121 V C -0.432 175.607 176.094 -0.092 0.000 1.043 121 V CA -0.576 61.740 62.300 0.027 0.000 0.925 121 V CB 0.747 32.673 31.823 0.172 0.000 0.985 121 V HN 0.628 nan 8.190 nan 0.000 0.466 122 H N 3.429 122.602 119.070 0.171 0.000 2.690 122 H HA 0.653 5.169 4.556 -0.066 0.000 0.368 122 H C -0.724 174.858 175.328 0.424 0.000 1.150 122 H CA -0.720 55.462 56.048 0.223 0.000 1.174 122 H CB 1.583 31.421 29.762 0.126 0.000 1.684 122 H HN 0.783 nan 8.280 nan 0.000 0.538 123 W N 1.087 122.631 121.300 0.406 0.000 2.761 123 W HA 0.429 5.048 4.660 -0.069 0.000 0.340 123 W C -0.719 175.819 176.519 0.031 0.000 1.072 123 W CA -0.924 56.597 57.345 0.293 0.000 1.215 123 W CB 0.975 30.619 29.460 0.306 0.000 1.420 123 W HN 0.452 nan 8.180 nan 0.000 0.519 124 N N 3.223 121.889 118.700 -0.056 0.000 2.427 124 N HA -0.015 4.684 4.740 -0.069 0.000 0.269 124 N C 0.667 176.064 175.510 -0.189 0.000 1.235 124 N CA 0.622 53.291 53.050 -0.635 0.000 0.934 124 N CB 0.839 39.015 38.487 -0.517 0.000 1.121 124 N HN 0.539 nan 8.380 nan 0.000 0.480 128 Y N 1.933 122.286 120.300 0.089 0.000 2.457 128 Y HA 0.343 4.851 4.550 -0.069 0.000 0.263 128 Y C 1.797 177.769 175.900 0.119 0.000 1.164 128 Y CA 0.531 58.677 58.100 0.078 0.000 1.274 128 Y CB 0.868 39.354 38.460 0.044 0.000 1.097 128 Y HN 0.462 nan 8.280 nan 0.000 0.523 129 G N -0.115 108.889 108.800 0.341 0.000 2.353 129 G HA2 -0.321 3.598 3.960 -0.069 0.000 0.258 129 G HA3 -0.321 3.598 3.960 -0.069 0.000 0.258 129 G C 0.077 175.061 174.900 0.140 0.000 1.013 129 G CA 0.753 46.020 45.100 0.277 0.000 0.622 129 G HN 0.403 nan 8.290 nan 0.000 0.535 130 D N -1.726 118.606 120.400 -0.113 0.000 2.990 130 D HA 0.415 5.014 4.640 -0.069 0.000 0.227 130 D C 0.631 176.515 176.300 -0.695 0.000 1.249 130 D CA -0.494 53.253 54.000 -0.422 0.000 0.891 130 D CB 1.115 41.821 40.800 -0.158 0.000 1.647 130 D HN -0.030 nan 8.370 nan 0.000 0.530 131 F N 3.434 122.714 119.950 -1.117 0.000 2.134 131 F HA 0.059 4.546 4.527 -0.066 0.000 0.299 131 F C 1.949 177.523 175.800 -0.376 0.000 1.097 131 F CA 2.298 59.768 58.000 -0.883 0.000 1.264 131 F CB -0.091 38.458 39.000 -0.751 0.000 1.001 131 F HN 0.501 nan 8.300 nan 0.000 0.479 132 G N 0.476 109.128 108.800 -0.246 0.000 2.432 132 G HA2 -0.220 3.699 3.960 -0.069 0.000 0.219 132 G HA3 -0.220 3.699 3.960 -0.069 0.000 0.219 132 G C 1.737 176.478 174.900 -0.265 0.000 1.135 132 G CA 0.662 45.633 45.100 -0.215 0.000 0.767 132 G HN 0.202 nan 8.290 nan 0.000 0.550 133 K N 0.806 121.063 120.400 -0.239 0.000 2.116 133 K HA 0.189 4.468 4.320 -0.069 0.000 0.203 133 K C 2.868 179.287 176.600 -0.303 0.000 1.052 133 K CA 0.963 57.128 56.287 -0.203 0.000 0.952 133 K CB -0.685 31.760 32.500 -0.092 0.000 0.729 133 K HN 0.238 nan 8.250 nan 0.000 0.446 134 A N 1.688 124.338 122.820 -0.284 0.000 1.940 134 A HA -0.139 4.140 4.320 -0.069 0.000 0.219 134 A C 2.264 179.637 177.584 -0.352 0.000 1.176 134 A CA 1.998 53.886 52.037 -0.250 0.000 0.631 134 A CB -0.869 18.135 19.000 0.006 0.000 0.814 134 A HN 0.161 nan 8.150 nan 0.000 0.446 135 V N -3.044 116.592 119.914 -0.463 0.000 3.078 135 V HA -0.119 3.960 4.120 -0.069 0.000 0.265 135 V C 1.437 177.374 176.094 -0.263 0.000 1.122 135 V CA 1.695 63.766 62.300 -0.382 0.000 1.141 135 V CB -0.721 30.829 31.823 -0.455 0.000 0.735 135 V HN 0.516 nan 8.190 nan 0.000 0.498 136 Q N 0.093 119.724 119.800 -0.282 0.000 2.280 136 Q HA 0.288 4.587 4.340 -0.069 0.000 0.201 136 Q C 0.112 175.963 176.000 -0.247 0.000 0.890 136 Q CA 0.257 55.926 55.803 -0.223 0.000 0.947 136 Q CB 0.469 29.087 28.738 -0.200 0.000 1.081 136 Q HN 0.699 nan 8.270 nan 0.000 0.502 137 Q N 0.627 120.233 119.800 -0.323 0.000 2.306 137 Q HA 0.263 4.562 4.340 -0.069 0.000 0.265 137 Q C -1.781 174.138 176.000 -0.136 0.000 1.022 137 Q CA -1.995 53.618 55.803 -0.316 0.000 0.853 137 Q CB 1.677 29.974 28.738 -0.735 0.000 1.327 137 Q HN -0.093 nan 8.270 nan 0.000 0.449 138 P HA -0.139 nan 4.420 nan 0.000 0.222 138 P C 0.117 177.445 177.300 0.047 0.000 1.147 138 P CA 1.317 64.419 63.100 0.004 0.000 0.790 138 P CB 0.414 32.126 31.700 0.021 0.000 0.780 139 D N -1.536 118.925 120.400 0.103 0.000 2.696 139 D HA 0.138 4.736 4.640 -0.069 0.000 0.269 139 D C 1.540 178.024 176.300 0.306 0.000 1.319 139 D CA -0.466 53.651 54.000 0.195 0.000 0.826 139 D CB -0.861 40.069 40.800 0.217 0.000 1.086 139 D HN 0.009 nan 8.370 nan 0.000 0.481 140 G N 0.301 109.208 108.800 0.179 0.000 2.421 140 G HA2 0.123 4.041 3.960 -0.069 0.000 0.217 140 G HA3 0.123 4.041 3.960 -0.069 0.000 0.217 140 G C 0.664 175.739 174.900 0.291 0.000 1.143 140 G CA 0.336 45.552 45.100 0.193 0.000 0.784 140 G HN 0.286 nan 8.290 nan 0.000 0.541 141 L N -0.364 121.002 121.223 0.237 0.000 2.333 141 L HA 0.751 5.050 4.340 -0.069 0.000 0.263 141 L C -0.667 176.258 176.870 0.090 0.000 1.014 141 L CA -1.166 53.828 54.840 0.256 0.000 0.820 141 L CB 2.481 44.594 42.059 0.090 0.000 1.352 141 L HN 0.030 nan 8.230 nan 0.000 0.421 142 A N 1.854 124.671 122.820 -0.004 0.000 2.353 142 A HA 0.744 5.023 4.320 -0.069 0.000 0.299 142 A C -1.147 176.297 177.584 -0.233 0.000 1.089 142 A CA -0.434 51.386 52.037 -0.361 0.000 0.736 142 A CB 1.526 20.031 19.000 -0.825 0.000 1.195 142 A HN 0.336 nan 8.150 nan 0.000 0.447 143 V N 3.296 122.924 119.914 -0.477 0.000 2.448 143 V HA 0.399 4.478 4.120 -0.069 0.000 0.295 143 V C -0.581 175.328 176.094 -0.308 0.000 1.025 143 V CA -0.563 61.461 62.300 -0.459 0.000 0.859 143 V CB 1.448 32.610 31.823 -1.101 0.000 0.988 143 V HN 0.806 nan 8.190 nan 0.000 0.431 144 L N 4.960 126.150 121.223 -0.056 0.000 2.260 144 L HA 0.778 5.077 4.340 -0.069 0.000 0.289 144 L C 0.590 177.520 176.870 0.100 0.000 1.057 144 L CA 0.384 55.225 54.840 0.001 0.000 0.811 144 L CB 0.822 42.909 42.059 0.048 0.000 1.184 144 L HN 0.729 nan 8.230 nan 0.000 0.429 145 G N 6.362 115.248 108.800 0.144 0.000 2.372 145 G HA2 0.639 4.558 3.960 -0.069 0.000 0.323 145 G HA3 0.639 4.558 3.960 -0.069 0.000 0.323 145 G C -0.920 173.933 174.900 -0.079 0.000 1.152 145 G CA -0.410 44.803 45.100 0.189 0.000 0.906 145 G HN 0.576 nan 8.290 nan 0.000 0.460 146 I N 1.548 122.055 120.570 -0.106 0.000 2.466 146 I HA 0.336 4.464 4.170 -0.069 0.000 0.289 146 I C -0.836 175.182 176.117 -0.165 0.000 1.026 146 I CA -0.692 60.510 61.300 -0.163 0.000 1.078 146 I CB 2.157 40.130 38.000 -0.043 0.000 1.249 146 I HN 0.247 nan 8.210 nan 0.000 0.429 147 F N 5.828 125.754 119.950 -0.040 0.000 2.389 147 F HA 0.432 4.917 4.527 -0.070 0.000 0.337 147 F C -0.091 175.640 175.800 -0.116 0.000 1.112 147 F CA -0.468 57.427 58.000 -0.176 0.000 1.192 147 F CB 0.707 39.261 39.000 -0.742 0.000 1.185 147 F HN 0.138 nan 8.300 nan 0.000 0.552 148 L N 3.132 124.492 121.223 0.228 0.000 2.333 148 L HA 0.472 4.770 4.340 -0.069 0.000 0.280 148 L C -0.642 176.366 176.870 0.230 0.000 1.004 148 L CA -0.738 54.221 54.840 0.198 0.000 0.820 148 L CB 1.679 43.877 42.059 0.232 0.000 1.247 148 L HN 0.565 nan 8.230 nan 0.000 0.416 149 K N 1.966 122.479 120.400 0.190 0.000 2.267 149 K HA 0.782 5.061 4.320 -0.069 0.000 0.246 149 K C -1.070 175.594 176.600 0.108 0.000 0.954 149 K CA -0.746 55.673 56.287 0.220 0.000 0.824 149 K CB 1.645 34.302 32.500 0.261 0.000 1.167 149 K HN 0.123 nan 8.250 nan 0.000 0.431 150 V N 2.194 122.153 119.914 0.075 0.000 2.488 150 V HA 0.600 4.679 4.120 -0.069 0.000 0.277 150 V C 0.652 176.761 176.094 0.025 0.000 1.046 150 V CA 0.833 63.149 62.300 0.026 0.000 0.986 150 V CB 0.237 32.065 31.823 0.008 0.000 0.989 150 V HN 1.060 nan 8.190 nan 0.000 0.475 151 G N 3.651 112.458 108.800 0.012 0.000 2.927 151 G HA2 0.175 4.094 3.960 -0.069 0.000 0.111 151 G HA3 0.175 4.094 3.960 -0.069 0.000 0.111 151 G C -0.263 174.640 174.900 0.005 0.000 1.198 151 G CA -0.095 45.012 45.100 0.013 0.000 1.382 151 G HN 0.552 nan 8.290 nan 0.000 0.663 152 S N 0.858 116.565 115.700 0.010 0.000 2.592 152 S HA 0.621 5.049 4.470 -0.069 0.000 0.271 152 S C 0.671 175.274 174.600 0.005 0.000 1.326 152 S CA 0.226 58.430 58.200 0.007 0.000 1.024 152 S CB 1.292 64.499 63.200 0.012 0.000 0.921 152 S HN 1.194 nan 8.310 nan 0.000 0.527 153 A N 1.823 124.644 122.820 0.002 0.000 2.386 153 A HA 0.433 4.711 4.320 -0.069 0.000 0.248 153 A C 0.147 177.742 177.584 0.019 0.000 1.082 153 A CA -0.175 51.862 52.037 0.000 0.000 0.789 153 A CB 0.061 19.061 19.000 -0.001 0.000 1.025 153 A HN 0.571 nan 8.150 nan 0.000 0.490 154 K N 2.534 122.951 120.400 0.028 0.000 2.334 154 K HA 0.458 4.737 4.320 -0.069 0.000 0.265 154 K C -2.307 174.337 176.600 0.073 0.000 1.039 154 K CA -2.191 54.129 56.287 0.056 0.000 0.920 154 K CB 1.096 33.643 32.500 0.078 0.000 1.160 154 K HN 0.282 nan 8.250 nan 0.000 0.451 155 P HA -0.146 nan 4.420 nan 0.000 0.215 155 P C 0.905 178.272 177.300 0.113 0.000 1.157 155 P CA 1.332 64.475 63.100 0.072 0.000 0.874 155 P CB 0.226 31.957 31.700 0.052 0.000 0.790 156 G N -0.925 107.948 108.800 0.121 0.000 2.535 156 G HA2 -0.188 3.731 3.960 -0.069 0.000 0.218 156 G HA3 -0.188 3.731 3.960 -0.069 0.000 0.218 156 G C 1.280 176.381 174.900 0.335 0.000 1.122 156 G CA 0.237 45.440 45.100 0.170 0.000 0.769 156 G HN 0.250 nan 8.290 nan 0.000 0.549 157 L N -0.627 120.767 121.223 0.284 0.000 2.513 157 L HA 0.337 4.636 4.340 -0.069 0.000 0.222 157 L C 2.449 179.476 176.870 0.262 0.000 1.096 157 L CA 0.860 55.900 54.840 0.333 0.000 0.857 157 L CB 0.112 42.317 42.059 0.244 0.000 1.026 157 L HN 0.142 nan 8.230 nan 0.000 0.469 158 Q N 0.430 120.348 119.800 0.197 0.000 2.135 158 Q HA -0.241 4.057 4.340 -0.069 0.000 0.204 158 Q C 2.074 178.175 176.000 0.168 0.000 0.981 158 Q CA 1.907 57.793 55.803 0.140 0.000 0.856 158 Q CB -0.101 28.697 28.738 0.100 0.000 0.902 158 Q HN 0.456 nan 8.270 nan 0.000 0.425 159 K N -1.040 119.519 120.400 0.265 0.000 2.103 159 K HA -0.114 4.164 4.320 -0.069 0.000 0.207 159 K C 1.929 178.718 176.600 0.314 0.000 1.048 159 K CA 1.395 57.865 56.287 0.305 0.000 0.930 159 K CB -0.061 32.688 32.500 0.415 0.000 0.716 159 K HN 0.095 nan 8.250 nan 0.000 0.444 160 V N 0.709 120.768 119.914 0.242 0.000 2.323 160 V HA -0.200 3.879 4.120 -0.069 0.000 0.244 160 V C 2.246 178.250 176.094 -0.150 0.000 1.041 160 V CA 1.350 63.628 62.300 -0.037 0.000 1.025 160 V CB -0.254 31.591 31.823 0.036 0.000 0.656 160 V HN 0.061 nan 8.190 nan 0.000 0.451 161 V N 0.325 120.228 119.914 -0.020 0.000 2.332 161 V HA -0.279 3.800 4.120 -0.069 0.000 0.248 161 V C 2.249 178.289 176.094 -0.090 0.000 1.055 161 V CA 2.239 64.507 62.300 -0.053 0.000 1.038 161 V CB -0.715 31.114 31.823 0.010 0.000 0.651 161 V HN 0.565 nan 8.190 nan 0.000 0.450 162 D N -0.579 119.804 120.400 -0.029 0.000 2.264 162 D HA -0.102 4.496 4.640 -0.069 0.000 0.208 162 D C 1.899 178.166 176.300 -0.056 0.000 0.966 162 D CA 1.101 55.086 54.000 -0.025 0.000 0.864 162 D CB 0.079 40.893 40.800 0.025 0.000 0.933 162 D HN 0.390 nan 8.370 nan 0.000 0.499 163 V N 0.612 120.470 119.914 -0.094 0.000 3.608 163 V HA 0.014 4.092 4.120 -0.069 0.000 0.269 163 V C 2.043 177.995 176.094 -0.237 0.000 1.245 163 V CA 0.272 62.493 62.300 -0.132 0.000 1.138 163 V CB -0.174 31.576 31.823 -0.122 0.000 0.841 163 V HN 0.121 nan 8.190 nan 0.000 0.451 164 L N -0.319 120.717 121.223 -0.311 0.000 2.187 164 L HA -0.162 4.137 4.340 -0.069 0.000 0.213 164 L C 2.224 178.954 176.870 -0.234 0.000 1.100 164 L CA 1.710 56.324 54.840 -0.377 0.000 0.765 164 L CB -0.713 41.076 42.059 -0.450 0.000 0.904 164 L HN 0.359 nan 8.230 nan 0.000 0.437 165 D N -0.179 120.125 120.400 -0.161 0.000 2.218 165 D HA -0.138 4.461 4.640 -0.069 0.000 0.204 165 D C 2.263 178.504 176.300 -0.097 0.000 0.976 165 D CA 1.735 55.670 54.000 -0.109 0.000 0.853 165 D CB 0.090 40.844 40.800 -0.077 0.000 0.939 165 D HN 0.414 nan 8.370 nan 0.000 0.481 166 S N 0.384 116.020 115.700 -0.108 0.000 2.527 166 S HA -0.024 4.404 4.470 -0.069 0.000 0.222 166 S C 1.517 176.060 174.600 -0.096 0.000 0.985 166 S CA -0.125 58.023 58.200 -0.087 0.000 0.921 166 S CB -0.393 62.763 63.200 -0.074 0.000 0.772 166 S HN 0.437 nan 8.310 nan 0.000 0.529 167 I N -2.382 118.111 120.570 -0.129 0.000 3.083 167 I HA 0.499 4.628 4.170 -0.069 0.000 0.336 167 I C 0.975 177.028 176.117 -0.107 0.000 1.497 167 I CA -0.748 60.481 61.300 -0.118 0.000 0.936 167 I CB 0.460 38.370 38.000 -0.151 0.000 1.671 167 I HN -0.049 nan 8.210 nan 0.000 0.535 168 K N 1.797 122.143 120.400 -0.090 0.000 2.103 168 K HA -0.064 4.215 4.320 -0.069 0.000 0.207 168 K C 0.831 177.404 176.600 -0.045 0.000 1.048 168 K CA 1.918 58.162 56.287 -0.072 0.000 0.930 168 K CB 0.085 32.550 32.500 -0.058 0.000 0.716 168 K HN 0.710 nan 8.250 nan 0.000 0.444 169 T N -1.623 112.908 114.554 -0.039 0.000 2.950 169 T HA 0.236 4.545 4.350 -0.069 0.000 0.288 169 T C -0.566 174.117 174.700 -0.029 0.000 1.035 169 T CA -1.106 60.979 62.100 -0.026 0.000 1.028 169 T CB 1.803 70.657 68.868 -0.023 0.000 1.109 169 T HN 0.088 nan 8.240 nan 0.000 0.514 170 K N 0.091 120.474 120.400 -0.029 0.000 2.484 170 K HA 0.323 4.602 4.320 -0.069 0.000 0.280 170 K C 1.382 177.952 176.600 -0.051 0.000 1.013 170 K CA 1.207 57.465 56.287 -0.049 0.000 1.029 170 K CB -0.630 31.822 32.500 -0.080 0.000 0.902 170 K HN 1.118 nan 8.250 nan 0.000 0.481 171 G N 3.002 111.772 108.800 -0.050 0.000 2.234 171 G HA2 -0.197 3.721 3.960 -0.069 0.000 0.235 171 G HA3 -0.197 3.721 3.960 -0.069 0.000 0.235 171 G C -0.363 174.514 174.900 -0.038 0.000 0.997 171 G CA -0.158 44.916 45.100 -0.043 0.000 0.623 171 G HN 0.545 nan 8.290 nan 0.000 0.514 172 K N 1.487 121.863 120.400 -0.040 0.000 2.218 172 K HA 0.614 4.892 4.320 -0.069 0.000 0.276 172 K C 0.456 177.026 176.600 -0.051 0.000 1.022 172 K CA 0.564 56.824 56.287 -0.044 0.000 0.946 172 K CB 1.543 34.013 32.500 -0.050 0.000 1.000 172 K HN 0.810 nan 8.250 nan 0.000 0.468 173 S N -0.173 115.497 115.700 -0.050 0.000 2.627 173 S HA 0.876 5.305 4.470 -0.069 0.000 0.283 173 S C -1.178 173.390 174.600 -0.054 0.000 1.127 173 S CA -0.952 57.213 58.200 -0.057 0.000 0.863 173 S CB 2.234 65.407 63.200 -0.045 0.000 1.121 173 S HN 0.627 nan 8.310 nan 0.000 0.479 174 A N 0.935 123.721 122.820 -0.058 0.000 2.549 174 A HA 0.673 4.952 4.320 -0.069 0.000 0.297 174 A C -1.398 176.190 177.584 0.007 0.000 1.061 174 A CA -0.850 51.169 52.037 -0.031 0.000 0.690 174 A CB 0.959 19.933 19.000 -0.044 0.000 1.287 174 A HN 0.807 nan 8.150 nan 0.000 0.402 175 D N 0.553 120.970 120.400 0.029 0.000 2.455 175 D HA 0.299 4.898 4.640 -0.069 0.000 0.241 175 D C -1.218 175.169 176.300 0.146 0.000 1.138 175 D CA 1.335 55.365 54.000 0.049 0.000 0.877 175 D CB 0.681 41.496 40.800 0.024 0.000 1.187 175 D HN 0.326 nan 8.370 nan 0.000 0.451 176 F N 2.010 121.906 119.950 -0.091 0.000 3.050 176 F HA 0.098 4.591 4.527 -0.057 0.000 0.382 176 F C -0.171 175.580 175.800 -0.081 0.000 1.246 176 F CA -0.568 57.374 58.000 -0.096 0.000 1.217 176 F CB 0.613 39.517 39.000 -0.160 0.000 1.795 176 F HN 0.109 nan 8.300 nan 0.000 0.622 177 T N -0.777 113.658 114.554 -0.199 0.000 2.944 177 T HA 0.395 4.704 4.350 -0.069 0.000 0.284 177 T C 0.420 174.996 174.700 -0.207 0.000 1.010 177 T CA -0.239 61.760 62.100 -0.168 0.000 1.025 177 T CB 1.466 70.285 68.868 -0.083 0.000 1.079 177 T HN 0.602 nan 8.240 nan 0.000 0.516 178 N N -1.352 117.283 118.700 -0.108 0.000 2.782 178 N HA -0.192 4.507 4.740 -0.069 0.000 0.251 178 N C -0.997 174.476 175.510 -0.062 0.000 1.101 178 N CA 0.170 53.176 53.050 -0.073 0.000 0.764 178 N CB -1.578 36.862 38.487 -0.077 0.000 1.122 178 N HN 0.604 nan 8.380 nan 0.000 0.561 179 F N 2.450 122.274 119.950 -0.209 0.000 2.411 179 F HA 0.296 4.786 4.527 -0.061 0.000 0.350 179 F C 0.217 176.088 175.800 0.118 0.000 1.114 179 F CA -0.786 57.149 58.000 -0.108 0.000 1.135 179 F CB 0.802 39.709 39.000 -0.154 0.000 1.120 179 F HN -0.090 nan 8.300 nan 0.000 0.495 180 D N 8.665 128.649 120.400 -0.694 0.000 2.396 180 D HA 0.230 4.828 4.640 -0.069 0.000 0.225 180 D C -1.708 174.249 176.300 -0.572 0.000 1.121 180 D CA -2.138 51.615 54.000 -0.412 0.000 0.853 180 D CB 1.717 42.365 40.800 -0.253 0.000 1.043 180 D HN 0.328 nan 8.370 nan 0.000 0.500 181 P HA -0.067 nan 4.420 nan 0.000 0.230 181 P C 1.007 178.332 177.300 0.041 0.000 1.158 181 P CA 0.320 63.421 63.100 0.002 0.000 0.769 181 P CB 0.451 32.125 31.700 -0.043 0.000 0.807 182 R N -0.154 120.382 120.500 0.060 0.000 2.193 182 R HA -0.005 4.294 4.340 -0.069 0.000 0.229 182 R C 2.401 178.716 176.300 0.024 0.000 1.110 182 R CA 1.195 57.351 56.100 0.093 0.000 0.988 182 R CB -0.891 29.448 30.300 0.065 0.000 0.871 182 R HN 0.239 nan 8.270 nan 0.000 0.458 183 G N 0.137 108.919 108.800 -0.031 0.000 2.848 183 G HA2 -0.067 3.852 3.960 -0.069 0.000 0.208 183 G HA3 -0.067 3.852 3.960 -0.069 0.000 0.208 183 G C 1.102 176.038 174.900 0.061 0.000 1.152 183 G CA 0.071 45.171 45.100 -0.001 0.000 0.789 183 G HN 0.175 nan 8.290 nan 0.000 0.531 184 L N -0.125 121.140 121.223 0.070 0.000 2.693 184 L HA 0.392 4.691 4.340 -0.069 0.000 0.235 184 L C 0.486 177.388 176.870 0.054 0.000 1.127 184 L CA -0.189 54.703 54.840 0.087 0.000 0.914 184 L CB 0.167 42.260 42.059 0.056 0.000 1.193 184 L HN 0.045 nan 8.230 nan 0.000 0.502 185 L N 1.770 123.019 121.223 0.043 0.000 2.375 185 L HA 0.341 4.639 4.340 -0.069 0.000 0.271 185 L C -1.801 175.076 176.870 0.012 0.000 1.107 185 L CA -1.748 53.105 54.840 0.022 0.000 0.806 185 L CB 0.447 42.513 42.059 0.010 0.000 1.146 185 L HN -0.137 nan 8.230 nan 0.000 0.447 186 P HA 0.063 nan 4.420 nan 0.000 0.279 186 P C 0.146 177.435 177.300 -0.019 0.000 1.282 186 P CA -0.457 62.640 63.100 -0.005 0.000 0.788 186 P CB 1.067 32.759 31.700 -0.013 0.000 1.139 187 E N -0.026 120.160 120.200 -0.024 0.000 2.028 187 E HA -0.084 4.225 4.350 -0.069 0.000 0.191 187 E C 0.629 177.202 176.600 -0.046 0.000 0.988 187 E CA 0.702 57.084 56.400 -0.031 0.000 0.799 187 E CB -0.102 29.581 29.700 -0.029 0.000 0.755 187 E HN 0.394 nan 8.360 nan 0.000 0.447 188 S N -0.560 115.102 115.700 -0.062 0.000 2.585 188 S HA 0.265 4.693 4.470 -0.069 0.000 0.277 188 S C 0.392 174.945 174.600 -0.079 0.000 1.241 188 S CA -0.657 57.493 58.200 -0.083 0.000 1.041 188 S CB 1.007 64.130 63.200 -0.129 0.000 0.987 188 S HN 0.313 nan 8.310 nan 0.000 0.512 189 L N 2.707 123.893 121.223 -0.062 0.000 2.965 189 L HA 0.332 4.631 4.340 -0.069 0.000 0.254 189 L C -0.235 176.660 176.870 0.042 0.000 1.220 189 L CA -0.347 54.483 54.840 -0.018 0.000 1.023 189 L CB 0.053 42.106 42.059 -0.010 0.000 1.355 189 L HN 0.539 nan 8.230 nan 0.000 0.545 190 D N 1.215 121.555 120.400 -0.100 0.000 2.443 190 D HA 0.223 4.822 4.640 -0.069 0.000 0.239 190 D C -0.428 175.788 176.300 -0.140 0.000 1.136 190 D CA 0.737 54.616 54.000 -0.201 0.000 0.879 190 D CB 0.815 41.285 40.800 -0.549 0.000 1.195 190 D HN 0.120 nan 8.370 nan 0.000 0.443 191 Y N -1.659 118.591 120.300 -0.084 0.000 2.655 191 Y HA 0.626 5.135 4.550 -0.068 0.000 0.336 191 Y C -1.485 174.420 175.900 0.008 0.000 1.154 191 Y CA -1.447 56.610 58.100 -0.072 0.000 1.055 191 Y CB 1.101 39.562 38.460 0.001 0.000 1.295 191 Y HN 0.236 nan 8.280 nan 0.000 0.465 192 W N 0.694 122.267 121.300 0.456 0.000 2.689 192 W HA 0.642 5.260 4.660 -0.070 0.000 0.340 192 W C -0.819 175.958 176.519 0.431 0.000 1.060 192 W CA -0.740 56.807 57.345 0.337 0.000 1.218 192 W CB 2.347 31.971 29.460 0.273 0.000 1.410 192 W HN 0.721 nan 8.180 nan 0.000 0.528 193 T N 2.466 117.383 114.554 0.604 0.000 2.933 193 T HA 0.658 4.967 4.350 -0.069 0.000 0.305 193 T C -1.757 173.210 174.700 0.445 0.000 1.092 193 T CA -0.218 62.157 62.100 0.459 0.000 1.008 193 T CB 1.346 70.427 68.868 0.355 0.000 1.102 193 T HN 0.323 nan 8.240 nan 0.000 0.469 194 Y N 1.867 122.307 120.300 0.233 0.000 2.641 194 Y HA 0.754 5.262 4.550 -0.070 0.000 0.333 194 Y C -3.279 172.756 175.900 0.224 0.000 1.174 194 Y CA -2.495 55.719 58.100 0.190 0.000 1.057 194 Y CB 0.673 39.229 38.460 0.160 0.000 1.322 194 Y HN 0.400 nan 8.280 nan 0.000 0.457 195 P HA 0.480 nan 4.420 nan 0.000 0.287 195 P C -0.454 176.907 177.300 0.103 0.000 1.281 195 P CA 0.458 63.588 63.100 0.049 0.000 0.781 195 P CB 1.850 33.614 31.700 0.108 0.000 0.903 196 G N 1.962 110.823 108.800 0.101 0.000 3.107 196 G HA2 0.660 4.579 3.960 -0.069 0.000 0.233 196 G HA3 0.660 4.579 3.960 -0.069 0.000 0.233 196 G C -0.892 174.179 174.900 0.285 0.000 1.168 196 G CA -0.376 44.896 45.100 0.287 0.000 0.801 196 G HN 0.641 nan 8.290 nan 0.000 0.605 197 S N -1.562 114.386 115.700 0.413 0.000 2.732 197 S HA 0.724 5.152 4.470 -0.069 0.000 0.293 197 S C -0.631 174.200 174.600 0.384 0.000 1.159 197 S CA -0.758 57.612 58.200 0.283 0.000 0.847 197 S CB 1.046 64.353 63.200 0.179 0.000 1.169 197 S HN 0.582 nan 8.310 nan 0.000 0.501 198 L N 1.440 122.784 121.223 0.202 0.000 2.439 198 L HA 0.303 4.602 4.340 -0.069 0.000 0.269 198 L C 1.659 178.665 176.870 0.228 0.000 1.179 198 L CA -0.004 54.961 54.840 0.209 0.000 0.828 198 L CB 0.874 42.970 42.059 0.061 0.000 1.106 198 L HN 1.092 nan 8.230 nan 0.000 0.467 199 T N -3.537 111.203 114.554 0.311 0.000 3.086 199 T HA 0.088 4.396 4.350 -0.069 0.000 0.250 199 T C 0.472 175.301 174.700 0.215 0.000 1.074 199 T CA 0.060 62.324 62.100 0.273 0.000 0.988 199 T CB -0.345 68.704 68.868 0.302 0.000 0.988 199 T HN 0.721 nan 8.240 nan 0.000 0.530 200 T N -1.153 113.377 114.554 -0.039 0.000 2.906 200 T HA 0.635 4.943 4.350 -0.069 0.000 0.295 200 T C -3.399 170.741 174.700 -0.933 0.000 1.075 200 T CA -2.431 59.326 62.100 -0.572 0.000 1.005 200 T CB 1.750 70.407 68.868 -0.353 0.000 1.136 200 T HN -0.247 nan 8.240 nan 0.000 0.498 201 P HA 0.131 nan 4.420 nan 0.000 0.266 201 P C -1.519 175.168 177.300 -1.021 0.000 1.193 201 P CA -1.047 60.976 63.100 -1.794 0.000 0.770 201 P CB 0.099 30.044 31.700 -2.926 0.000 0.836 202 P HA 0.006 nan 4.420 nan 0.000 0.242 202 P C 0.227 177.254 177.300 -0.454 0.000 1.197 202 P CA 0.444 63.140 63.100 -0.674 0.000 0.765 202 P CB -0.123 31.436 31.700 -0.234 0.000 0.936 203 L N -2.832 118.146 121.223 -0.409 0.000 3.843 203 L HA -0.205 4.093 4.340 -0.069 0.000 0.411 203 L C 0.405 177.234 176.870 -0.069 0.000 1.205 203 L CA 0.023 54.750 54.840 -0.189 0.000 0.945 203 L CB -2.323 39.639 42.059 -0.162 0.000 1.929 203 L HN 0.083 nan 8.230 nan 0.000 0.934 204 L N 0.848 122.025 121.223 -0.077 0.000 2.490 204 L HA 0.009 4.307 4.340 -0.069 0.000 0.274 204 L C 1.250 178.118 176.870 -0.003 0.000 1.201 204 L CA 0.435 55.250 54.840 -0.043 0.000 0.869 204 L CB 0.185 42.199 42.059 -0.075 0.000 1.123 204 L HN 0.165 nan 8.230 nan 0.000 0.484 205 E N 2.708 122.913 120.200 0.010 0.000 2.028 205 E HA 0.083 4.392 4.350 -0.069 0.000 0.275 205 E C 0.188 176.795 176.600 0.012 0.000 1.171 205 E CA -0.235 56.188 56.400 0.038 0.000 1.186 205 E CB 0.084 29.814 29.700 0.049 0.000 1.256 205 E HN 0.721 nan 8.360 nan 0.000 0.474 206 C N -1.213 118.083 119.300 -0.005 0.000 3.386 206 C HA 0.404 4.822 4.460 -0.069 0.000 0.279 206 C C 0.424 175.395 174.990 -0.031 0.000 1.508 206 C CA -0.645 58.355 59.018 -0.031 0.000 1.801 206 C CB -1.003 26.688 27.740 -0.082 0.000 2.798 206 C HN 0.160 nan 8.230 nan 0.000 0.605 207 V N 1.828 121.714 119.914 -0.046 0.000 2.459 207 V HA 0.487 4.566 4.120 -0.069 0.000 0.295 207 V C 0.095 176.066 176.094 -0.205 0.000 1.029 207 V CA 0.325 62.515 62.300 -0.182 0.000 0.874 207 V CB 1.763 33.358 31.823 -0.381 0.000 0.985 207 V HN 0.431 nan 8.190 nan 0.000 0.438 208 T N 4.417 118.810 114.554 -0.269 0.000 2.753 208 T HA 0.324 4.633 4.350 -0.069 0.000 0.297 208 T C -0.603 173.877 174.700 -0.366 0.000 0.981 208 T CA -0.074 61.886 62.100 -0.233 0.000 0.956 208 T CB 0.112 68.856 68.868 -0.207 0.000 0.936 208 T HN 0.562 nan 8.240 nan 0.000 0.463 209 W N 3.725 124.810 121.300 -0.358 0.000 2.315 209 W HA 0.561 5.177 4.660 -0.073 0.000 0.316 209 W C 0.023 176.420 176.519 -0.203 0.000 1.211 209 W CA -0.735 56.409 57.345 -0.335 0.000 1.201 209 W CB 0.546 29.669 29.460 -0.561 0.000 1.184 209 W HN 0.446 nan 8.180 nan 0.000 0.544 210 I N 4.706 125.315 120.570 0.066 0.000 2.466 210 I HA 0.195 4.323 4.170 -0.069 0.000 0.279 210 I C -0.823 175.366 176.117 0.120 0.000 1.033 210 I CA -0.872 60.434 61.300 0.009 0.000 1.123 210 I CB 0.865 38.697 38.000 -0.279 0.000 1.237 210 I HN -0.084 nan 8.210 nan 0.000 0.460 211 V N 6.945 127.010 119.914 0.252 0.000 2.347 211 V HA 0.363 4.441 4.120 -0.069 0.000 0.280 211 V C 0.384 176.640 176.094 0.271 0.000 1.021 211 V CA -0.595 61.821 62.300 0.194 0.000 0.847 211 V CB 1.574 33.499 31.823 0.169 0.000 0.990 211 V HN 0.493 nan 8.190 nan 0.000 0.444 212 L N 4.488 125.769 121.223 0.096 0.000 2.416 212 L HA 0.267 4.565 4.340 -0.069 0.000 0.272 212 L C 1.676 178.603 176.870 0.096 0.000 1.161 212 L CA -0.026 54.850 54.840 0.060 0.000 0.845 212 L CB 0.513 42.569 42.059 -0.004 0.000 1.119 212 L HN 0.714 nan 8.230 nan 0.000 0.464 213 K N 2.479 122.787 120.400 -0.153 0.000 2.097 213 K HA -0.083 4.195 4.320 -0.069 0.000 0.205 213 K C 0.694 177.289 176.600 -0.008 0.000 1.050 213 K CA 0.928 57.061 56.287 -0.256 0.000 0.938 213 K CB 0.242 32.215 32.500 -0.878 0.000 0.718 213 K HN 0.622 nan 8.250 nan 0.000 0.442 214 E N 1.959 122.114 120.200 -0.074 0.000 2.180 214 E HA 0.157 4.466 4.350 -0.069 0.000 0.283 214 E C -2.426 174.188 176.600 0.024 0.000 1.061 214 E CA -2.558 53.825 56.400 -0.028 0.000 0.861 214 E CB 1.102 30.760 29.700 -0.070 0.000 1.056 214 E HN 0.112 nan 8.360 nan 0.000 0.407 215 P HA 0.200 nan 4.420 nan 0.000 0.276 215 P C -0.626 176.693 177.300 0.031 0.000 1.252 215 P CA -0.298 62.806 63.100 0.007 0.000 0.802 215 P CB 0.600 32.236 31.700 -0.106 0.000 1.035 216 I N -2.132 118.468 120.570 0.050 0.000 2.607 216 I HA 0.675 4.804 4.170 -0.069 0.000 0.305 216 I C -0.244 175.916 176.117 0.072 0.000 0.995 216 I CA -0.888 60.448 61.300 0.060 0.000 1.148 216 I CB 2.051 40.096 38.000 0.076 0.000 1.323 216 I HN 0.218 nan 8.210 nan 0.000 0.461 217 S N 4.383 120.120 115.700 0.060 0.000 2.509 217 S HA 0.822 5.250 4.470 -0.069 0.000 0.297 217 S C -0.291 174.332 174.600 0.038 0.000 1.118 217 S CA -0.542 57.690 58.200 0.054 0.000 1.074 217 S CB 1.644 64.870 63.200 0.044 0.000 1.038 217 S HN 0.975 nan 8.310 nan 0.000 0.498 218 V N -0.343 119.581 119.914 0.016 0.000 3.040 218 V HA 0.899 4.977 4.120 -0.069 0.000 0.312 218 V C 0.073 176.139 176.094 -0.047 0.000 1.115 218 V CA -0.766 61.518 62.300 -0.027 0.000 0.998 218 V CB 1.275 33.047 31.823 -0.085 0.000 1.042 218 V HN 1.176 nan 8.190 nan 0.000 0.433 219 S N 0.921 116.582 115.700 -0.065 0.000 2.632 219 S HA 0.318 4.746 4.470 -0.069 0.000 0.267 219 S C 1.357 175.902 174.600 -0.093 0.000 1.276 219 S CA 0.408 58.572 58.200 -0.060 0.000 0.998 219 S CB 1.266 64.438 63.200 -0.047 0.000 0.953 219 S HN 1.455 nan 8.310 nan 0.000 0.547 220 S N 0.675 116.335 115.700 -0.067 0.000 2.370 220 S HA -0.155 4.274 4.470 -0.069 0.000 0.226 220 S C 1.545 176.088 174.600 -0.096 0.000 1.033 220 S CA 1.783 59.940 58.200 -0.072 0.000 1.011 220 S CB -0.855 62.320 63.200 -0.040 0.000 0.852 220 S HN 0.793 nan 8.310 nan 0.000 0.457 221 E N 1.155 121.305 120.200 -0.083 0.000 2.110 221 E HA -0.094 4.214 4.350 -0.069 0.000 0.193 221 E C 2.340 178.861 176.600 -0.132 0.000 0.988 221 E CA 1.170 57.519 56.400 -0.085 0.000 0.804 221 E CB -0.260 29.405 29.700 -0.058 0.000 0.745 221 E HN 0.641 nan 8.360 nan 0.000 0.458 222 Q N -0.065 119.633 119.800 -0.171 0.000 2.046 222 Q HA -0.095 4.203 4.340 -0.069 0.000 0.200 222 Q C 2.235 177.931 176.000 -0.506 0.000 0.975 222 Q CA 1.484 57.130 55.803 -0.261 0.000 0.836 222 Q CB -0.045 28.550 28.738 -0.238 0.000 0.896 222 Q HN 0.188 nan 8.270 nan 0.000 0.428 223 V N 1.258 120.853 119.914 -0.531 0.000 2.427 223 V HA -0.231 3.848 4.120 -0.069 0.000 0.248 223 V C 2.195 178.056 176.094 -0.389 0.000 1.051 223 V CA 1.309 63.195 62.300 -0.690 0.000 1.048 223 V CB -0.522 31.067 31.823 -0.390 0.000 0.666 223 V HN 0.338 nan 8.190 nan 0.000 0.456 224 L N -0.328 120.767 121.223 -0.213 0.000 2.079 224 L HA -0.211 4.088 4.340 -0.069 0.000 0.210 224 L C 2.578 179.398 176.870 -0.083 0.000 1.081 224 L CA 1.664 56.444 54.840 -0.100 0.000 0.752 224 L CB -0.574 41.444 42.059 -0.067 0.000 0.896 224 L HN 0.315 nan 8.230 nan 0.000 0.433 225 K N -0.883 119.450 120.400 -0.112 0.000 2.211 225 K HA -0.113 4.166 4.320 -0.069 0.000 0.203 225 K C 2.037 178.624 176.600 -0.021 0.000 1.050 225 K CA 0.931 57.181 56.287 -0.062 0.000 0.945 225 K CB -0.098 32.363 32.500 -0.065 0.000 0.732 225 K HN 0.107 nan 8.250 nan 0.000 0.451 226 F N 1.669 121.370 119.950 -0.415 0.000 2.134 226 F HA -0.085 4.408 4.527 -0.056 0.000 0.299 226 F C 1.939 177.511 175.800 -0.380 0.000 1.097 226 F CA 1.096 58.672 58.000 -0.706 0.000 1.264 226 F CB -0.507 37.691 39.000 -1.338 0.000 1.001 226 F HN -0.075 nan 8.300 nan 0.000 0.479 227 R N 0.142 120.669 120.500 0.044 0.000 2.339 227 R HA -0.066 4.233 4.340 -0.069 0.000 0.199 227 R C 1.501 177.876 176.300 0.124 0.000 1.018 227 R CA 0.482 56.713 56.100 0.217 0.000 1.036 227 R CB -0.230 30.181 30.300 0.185 0.000 0.899 227 R HN 0.275 nan 8.270 nan 0.000 0.473 228 K N 0.197 120.626 120.400 0.048 0.000 2.367 228 K HA 0.146 4.425 4.320 -0.069 0.000 0.194 228 K C 0.338 176.938 176.600 0.001 0.000 1.027 228 K CA 0.006 56.302 56.287 0.015 0.000 1.075 228 K CB 0.379 32.869 32.500 -0.018 0.000 0.845 228 K HN 0.073 nan 8.250 nan 0.000 0.529 229 L N 1.237 122.470 121.223 0.016 0.000 2.472 229 L HA 0.064 4.363 4.340 -0.069 0.000 0.260 229 L C 0.081 176.934 176.870 -0.029 0.000 1.209 229 L CA -0.010 54.829 54.840 -0.002 0.000 0.817 229 L CB 0.353 42.450 42.059 0.062 0.000 1.106 229 L HN 0.130 nan 8.230 nan 0.000 0.479 230 N N -0.449 118.225 118.700 -0.044 0.000 2.314 230 N HA 0.272 4.971 4.740 -0.069 0.000 0.304 230 N C -0.091 175.399 175.510 -0.033 0.000 1.073 230 N CA -0.706 52.316 53.050 -0.046 0.000 0.822 230 N CB 1.745 40.233 38.487 0.001 0.000 1.280 230 N HN 0.359 nan 8.380 nan 0.000 0.489 231 F N 0.604 120.569 119.950 0.024 0.000 2.293 231 F HA -0.022 4.441 4.527 -0.107 0.000 0.297 231 F C 1.643 177.398 175.800 -0.075 0.000 1.089 231 F CA 0.288 58.273 58.000 -0.025 0.000 1.377 231 F CB -0.218 38.780 39.000 -0.003 0.000 1.051 231 F HN 0.501 nan 8.300 nan 0.000 0.511 232 N N 0.717 119.508 118.700 0.151 0.000 2.399 232 N HA 0.177 4.876 4.740 -0.069 0.000 0.250 232 N C 0.400 175.914 175.510 0.006 0.000 1.272 232 N CA 0.324 53.403 53.050 0.049 0.000 0.928 232 N CB 0.716 39.231 38.487 0.047 0.000 1.158 232 N HN 0.099 nan 8.380 nan 0.000 0.463 233 G N -0.829 107.960 108.800 -0.018 0.000 2.502 233 G HA2 0.178 4.097 3.960 -0.069 0.000 0.305 233 G HA3 0.178 4.097 3.960 -0.069 0.000 0.305 233 G C -0.481 174.408 174.900 -0.018 0.000 1.190 233 G CA -0.622 44.462 45.100 -0.027 0.000 0.933 233 G HN 0.772 nan 8.290 nan 0.000 0.503 234 E N -0.709 119.479 120.200 -0.020 0.000 2.442 234 E HA 0.328 4.637 4.350 -0.069 0.000 0.262 234 E C 1.391 177.982 176.600 -0.015 0.000 1.004 234 E CA 0.977 57.367 56.400 -0.017 0.000 0.928 234 E CB 0.078 29.766 29.700 -0.019 0.000 0.937 234 E HN 1.103 nan 8.360 nan 0.000 0.446 235 G N 3.328 112.122 108.800 -0.011 0.000 2.225 235 G HA2 -0.287 3.632 3.960 -0.069 0.000 0.254 235 G HA3 -0.287 3.632 3.960 -0.069 0.000 0.254 235 G C 0.003 174.898 174.900 -0.009 0.000 0.988 235 G CA 0.447 45.541 45.100 -0.010 0.000 0.625 235 G HN 0.603 nan 8.290 nan 0.000 0.527 236 E N 0.879 121.074 120.200 -0.008 0.000 2.254 236 E HA 0.485 4.794 4.350 -0.069 0.000 0.261 236 E C -2.504 174.097 176.600 0.003 0.000 1.051 236 E CA -2.100 54.297 56.400 -0.006 0.000 0.902 236 E CB 0.795 30.489 29.700 -0.009 0.000 1.168 236 E HN 0.085 nan 8.360 nan 0.000 0.423 237 P HA -0.059 nan 4.420 nan 0.000 0.264 237 P C -0.783 176.535 177.300 0.029 0.000 1.193 237 P CA 0.328 63.437 63.100 0.014 0.000 0.763 237 P CB 0.336 32.043 31.700 0.012 0.000 0.810 238 E N 3.169 123.388 120.200 0.031 0.000 2.366 238 E HA 0.003 4.311 4.350 -0.069 0.000 0.266 238 E C -0.625 176.016 176.600 0.069 0.000 1.015 238 E CA 0.042 56.468 56.400 0.043 0.000 0.906 238 E CB 0.272 29.991 29.700 0.032 0.000 0.979 238 E HN 0.383 nan 8.360 nan 0.000 0.443 239 E N 4.968 125.228 120.200 0.100 0.000 2.220 239 E HA 0.225 4.533 4.350 -0.069 0.000 0.256 239 E C -0.625 176.064 176.600 0.148 0.000 0.881 239 E CA -0.527 55.973 56.400 0.166 0.000 0.766 239 E CB 1.358 31.206 29.700 0.248 0.000 1.187 239 E HN 0.512 nan 8.360 nan 0.000 0.419 240 L N 3.077 124.361 121.223 0.101 0.000 2.490 240 L HA 0.121 4.420 4.340 -0.069 0.000 0.274 240 L C 0.641 177.399 176.870 -0.186 0.000 1.201 240 L CA 0.316 55.164 54.840 0.013 0.000 0.869 240 L CB 0.228 42.324 42.059 0.062 0.000 1.123 240 L HN 0.545 nan 8.230 nan 0.000 0.484 241 M N 6.198 125.551 119.600 -0.413 0.000 2.557 241 M HA 0.324 4.762 4.480 -0.069 0.000 0.328 241 M C -0.762 175.332 176.300 -0.345 0.000 1.423 241 M CA -0.317 54.365 55.300 -1.031 0.000 1.418 241 M CB -0.121 32.097 32.600 -0.637 0.000 1.381 241 M HN 0.462 nan 8.290 nan 0.000 0.467 242 V N 0.815 120.570 119.914 -0.266 0.000 3.114 242 V HA 0.565 4.644 4.120 -0.069 0.000 0.308 242 V C -0.387 175.711 176.094 0.006 0.000 1.168 242 V CA -0.953 61.333 62.300 -0.023 0.000 1.015 242 V CB 1.940 33.872 31.823 0.182 0.000 1.050 242 V HN 0.730 nan 8.190 nan 0.000 0.433 243 D N 2.272 122.700 120.400 0.047 0.000 2.689 243 D HA -0.154 4.444 4.640 -0.069 0.000 0.237 243 D C 0.295 176.423 176.300 -0.287 0.000 1.148 243 D CA 1.351 55.415 54.000 0.107 0.000 0.656 243 D CB -0.856 39.999 40.800 0.092 0.000 1.050 243 D HN 1.062 nan 8.370 nan 0.000 0.426 244 N N 0.271 118.730 118.700 -0.403 0.000 2.597 244 N HA 0.032 4.730 4.740 -0.069 0.000 0.269 244 N C 0.009 175.165 175.510 -0.591 0.000 1.204 244 N CA -0.511 51.901 53.050 -1.064 0.000 0.947 244 N CB -0.423 37.635 38.487 -0.715 0.000 1.258 244 N HN 0.443 nan 8.380 nan 0.000 0.508 245 W N -0.513 120.631 121.300 -0.260 0.000 2.689 245 W HA 0.553 5.171 4.660 -0.070 0.000 0.340 245 W C -0.416 176.213 176.519 0.183 0.000 1.060 245 W CA -1.130 56.245 57.345 0.049 0.000 1.218 245 W CB 0.701 30.191 29.460 0.049 0.000 1.410 245 W HN -0.154 nan 8.180 nan 0.000 0.528 246 R N 4.000 124.732 120.500 0.386 0.000 2.368 246 R HA 0.400 4.699 4.340 -0.069 0.000 0.302 246 R C -2.118 174.332 176.300 0.249 0.000 1.002 246 R CA -1.538 54.672 56.100 0.184 0.000 0.929 246 R CB 1.516 31.929 30.300 0.189 0.000 1.073 246 R HN 0.193 nan 8.270 nan 0.000 0.464 247 P HA 0.064 nan 4.420 nan 0.000 0.274 247 P C -0.932 176.412 177.300 0.072 0.000 1.246 247 P CA -0.302 62.928 63.100 0.218 0.000 0.795 247 P CB 0.685 32.447 31.700 0.104 0.000 1.006 248 A N 2.162 125.010 122.820 0.046 0.000 2.540 248 A HA 0.111 4.390 4.320 -0.069 0.000 0.239 248 A C 0.502 178.059 177.584 -0.044 0.000 1.061 248 A CA 0.210 52.224 52.037 -0.038 0.000 0.758 248 A CB -0.403 18.567 19.000 -0.049 0.000 0.991 248 A HN 0.451 nan 8.150 nan 0.000 0.502 249 Q N 0.879 120.641 119.800 -0.063 0.000 2.241 249 Q HA 0.474 4.773 4.340 -0.069 0.000 0.262 249 Q C -2.525 173.445 176.000 -0.050 0.000 1.014 249 Q CA -2.093 53.683 55.803 -0.045 0.000 0.885 249 Q CB 0.292 29.018 28.738 -0.021 0.000 1.311 249 Q HN 0.480 nan 8.270 nan 0.000 0.461 250 P HA -0.023 nan 4.420 nan 0.000 0.264 250 P C 0.484 177.764 177.300 -0.033 0.000 1.193 250 P CA -0.073 63.005 63.100 -0.035 0.000 0.763 250 P CB 0.478 32.163 31.700 -0.025 0.000 0.810 251 L N 3.921 125.114 121.223 -0.049 0.000 2.156 251 L HA -0.082 4.217 4.340 -0.069 0.000 0.208 251 L C 1.070 177.935 176.870 -0.008 0.000 1.095 251 L CA 1.524 56.334 54.840 -0.051 0.000 0.770 251 L CB -0.707 41.304 42.059 -0.080 0.000 0.914 251 L HN 0.415 nan 8.230 nan 0.000 0.439 252 K N -1.186 119.210 120.400 -0.007 0.000 1.844 252 K HA -0.344 3.935 4.320 -0.069 0.000 0.160 252 K C 0.454 177.063 176.600 0.014 0.000 1.448 252 K CA 1.447 57.738 56.287 0.006 0.000 0.446 252 K CB -1.448 31.063 32.500 0.018 0.000 0.635 252 K HN 0.273 nan 8.250 nan 0.000 0.848 253 N N 2.944 121.659 118.700 0.026 0.000 3.091 253 N HA 0.069 4.768 4.740 -0.069 0.000 0.301 253 N C -0.876 174.662 175.510 0.046 0.000 1.325 253 N CA 0.377 53.445 53.050 0.031 0.000 1.143 253 N CB -0.184 38.321 38.487 0.030 0.000 1.450 253 N HN 0.186 nan 8.380 nan 0.000 0.542 254 R N 0.238 120.767 120.500 0.048 0.000 2.807 254 R HA 0.299 4.597 4.340 -0.069 0.000 0.276 254 R C -0.936 175.398 176.300 0.057 0.000 0.979 254 R CA -0.803 55.343 56.100 0.075 0.000 0.928 254 R CB 1.725 32.097 30.300 0.120 0.000 1.191 254 R HN 0.113 nan 8.270 nan 0.000 0.471 255 Q N 2.132 121.981 119.800 0.082 0.000 2.333 255 Q HA 0.421 4.720 4.340 -0.069 0.000 0.267 255 Q C -1.312 174.752 176.000 0.107 0.000 1.012 255 Q CA -0.369 55.475 55.803 0.068 0.000 0.824 255 Q CB 1.410 30.184 28.738 0.061 0.000 1.290 255 Q HN 0.547 nan 8.270 nan 0.000 0.449 256 I N 3.900 124.516 120.570 0.077 0.000 2.342 256 I HA 0.335 4.463 4.170 -0.069 0.000 0.291 256 I C -0.011 176.197 176.117 0.151 0.000 1.010 256 I CA -0.548 60.830 61.300 0.129 0.000 1.308 256 I CB 1.155 39.163 38.000 0.013 0.000 1.400 256 I HN 0.468 nan 8.210 nan 0.000 0.488 257 K N 5.020 125.545 120.400 0.208 0.000 2.156 257 K HA 0.797 5.076 4.320 -0.069 0.000 0.254 257 K C -0.742 175.974 176.600 0.192 0.000 0.950 257 K CA -0.699 55.678 56.287 0.150 0.000 0.849 257 K CB 2.236 34.797 32.500 0.101 0.000 1.100 257 K HN 0.660 nan 8.250 nan 0.000 0.434 258 A N 0.635 123.482 122.820 0.045 0.000 2.350 258 A HA 0.318 4.597 4.320 -0.069 0.000 0.324 258 A C 0.571 177.995 177.584 -0.267 0.000 1.118 258 A CA -0.652 51.285 52.037 -0.166 0.000 0.783 258 A CB 1.108 19.840 19.000 -0.446 0.000 1.236 258 A HN 0.769 nan 8.150 nan 0.000 0.457 259 S N 0.508 115.964 115.700 -0.407 0.000 2.593 259 S HA 0.319 4.748 4.470 -0.069 0.000 0.217 259 S C 0.112 174.753 174.600 0.069 0.000 0.966 259 S CA 0.202 58.188 58.200 -0.356 0.000 0.914 259 S CB -0.733 61.892 63.200 -0.958 0.000 0.776 259 S HN 1.136 nan 8.310 nan 0.000 0.523 260 F N 0.758 120.688 119.950 -0.035 0.000 2.603 260 F HA 0.875 5.360 4.527 -0.069 0.000 0.317 260 F C -0.657 175.047 175.800 -0.160 0.000 1.066 260 F CA -1.526 56.437 58.000 -0.063 0.000 0.941 260 F CB 1.228 40.110 39.000 -0.197 0.000 1.291 260 F HN 0.057 nan 8.300 nan 0.000 0.472 261 K N 0.000 120.159 120.400 -0.401 0.000 2.780 261 K HA 0.000 4.279 4.320 -0.069 0.000 0.191 261 K CA 0.000 55.956 56.287 -0.552 0.000 0.838 261 K CB 0.000 31.861 32.500 -1.066 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543