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 2nxr_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGFGKHNG 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 0.000 175.179 175.328 -0.249 0.000 0.993 3 H CA 0.000 55.966 56.048 -0.137 0.000 1.023 3 H CB 0.000 29.675 29.762 -0.145 0.000 1.292 4 H N 2.018 120.990 119.070 -0.164 0.000 2.902 4 H HA 0.107 4.656 4.556 -0.011 0.000 0.297 4 H C -0.223 175.018 175.328 -0.145 0.000 1.406 4 H CA -0.053 55.982 56.048 -0.022 0.000 1.134 4 H CB 1.328 31.036 29.762 -0.089 0.000 1.833 4 H HN 0.589 nan 8.280 nan 0.000 0.527 5 W N 1.262 122.639 121.300 0.128 0.000 2.137 5 W HA 0.495 5.167 4.660 0.021 0.000 0.344 5 W C -0.431 176.002 176.519 -0.143 0.000 1.286 5 W CA 0.242 57.567 57.345 -0.032 0.000 1.240 5 W CB -0.245 29.038 29.460 -0.295 0.000 1.141 5 W HN 0.694 nan 8.180 nan 0.000 0.579 6 G N 0.941 109.795 108.800 0.091 0.000 2.510 6 G HA2 0.471 4.423 3.960 -0.013 0.000 0.277 6 G HA3 0.471 4.423 3.960 -0.013 0.000 0.277 6 G C -1.697 173.065 174.900 -0.231 0.000 1.223 6 G CA -0.844 44.097 45.100 -0.265 0.000 0.887 6 G HN 0.383 nan 8.290 nan 0.000 0.485 7 F N 1.649 121.527 119.950 -0.118 0.000 2.764 7 F HA 0.460 4.971 4.527 -0.027 0.000 0.310 7 F C 1.429 177.147 175.800 -0.137 0.000 1.124 7 F CA -0.034 57.919 58.000 -0.078 0.000 1.252 7 F CB 1.126 40.080 39.000 -0.075 0.000 1.010 7 F HN 0.619 nan 8.300 nan 0.000 0.518 8 G N 0.293 109.071 108.800 -0.037 0.000 2.508 8 G HA2 0.096 4.049 3.960 -0.013 0.000 0.278 8 G HA3 0.096 4.049 3.960 -0.013 0.000 0.278 8 G C 0.910 175.785 174.900 -0.042 0.000 1.389 8 G CA -0.335 44.745 45.100 -0.033 0.000 1.050 8 G HN 0.225 nan 8.290 nan 0.000 0.522 9 K N -1.577 118.768 120.400 -0.091 0.000 2.305 9 K HA 0.031 4.343 4.320 -0.013 0.000 0.199 9 K C 1.376 177.798 176.600 -0.296 0.000 1.047 9 K CA 0.653 56.818 56.287 -0.203 0.000 0.976 9 K CB 0.004 32.321 32.500 -0.304 0.000 0.765 9 K HN 0.534 nan 8.250 nan 0.000 0.474 10 H N -0.396 118.638 119.070 -0.060 0.000 2.652 10 H HA 0.113 4.659 4.556 -0.015 0.000 0.274 10 H C 0.157 175.199 175.328 -0.476 0.000 1.021 10 H CA 0.380 56.295 56.048 -0.222 0.000 1.187 10 H CB 0.704 30.391 29.762 -0.126 0.000 1.505 10 H HN 0.391 nan 8.280 nan 0.000 0.530 11 N N -0.247 118.359 118.700 -0.158 0.000 2.217 11 N HA 0.054 4.786 4.740 -0.013 0.000 0.239 11 N C 0.816 176.428 175.510 0.170 0.000 1.330 11 N CA -0.014 53.004 53.050 -0.053 0.000 0.838 11 N CB -0.119 38.294 38.487 -0.124 0.000 1.287 11 N HN 0.028 nan 8.380 nan 0.000 0.498 12 G N 1.446 110.315 108.800 0.114 0.000 2.631 12 G HA2 0.260 4.213 3.960 -0.013 0.000 0.271 12 G HA3 0.260 4.213 3.960 -0.013 0.000 0.271 12 G C -1.453 173.129 174.900 -0.530 0.000 1.302 12 G CA -0.960 44.093 45.100 -0.078 0.000 1.002 12 G HN -0.060 nan 8.290 nan 0.000 0.519 13 P HA -0.155 nan 4.420 nan 0.000 0.217 13 P C 1.734 178.521 177.300 -0.856 0.000 1.148 13 P CA 1.593 63.580 63.100 -1.854 0.000 0.834 13 P CB 0.161 31.130 31.700 -1.219 0.000 0.783 14 E N -1.693 118.227 120.200 -0.467 0.000 2.409 14 E HA -0.194 4.148 4.350 -0.013 0.000 0.198 14 E C 1.242 177.728 176.600 -0.190 0.000 1.024 14 E CA 1.259 57.486 56.400 -0.289 0.000 0.861 14 E CB -1.095 28.421 29.700 -0.306 0.000 0.788 14 E HN 0.487 nan 8.360 nan 0.000 0.521 15 H N -1.520 117.534 119.070 -0.028 0.000 2.654 15 H HA 0.067 4.616 4.556 -0.012 0.000 0.264 15 H C 1.032 176.473 175.328 0.188 0.000 0.954 15 H CA 0.074 56.187 56.048 0.108 0.000 1.199 15 H CB 0.061 29.903 29.762 0.134 0.000 1.446 15 H HN 0.179 nan 8.280 nan 0.000 0.516 16 W N 1.968 123.368 121.300 0.166 0.000 2.374 16 W HA -0.138 4.515 4.660 -0.011 0.000 0.288 16 W C 2.445 179.050 176.519 0.143 0.000 1.218 16 W CA 1.424 58.863 57.345 0.157 0.000 1.245 16 W CB -1.154 28.336 29.460 0.050 0.000 1.126 16 W HN 0.565 nan 8.180 nan 0.000 0.545 17 H N -0.738 118.520 119.070 0.313 0.000 2.457 17 H HA -0.072 4.476 4.556 -0.012 0.000 0.297 17 H C 1.804 177.213 175.328 0.135 0.000 1.092 17 H CA 1.935 58.100 56.048 0.194 0.000 1.309 17 H CB -0.660 29.167 29.762 0.108 0.000 1.382 17 H HN 0.034 nan 8.280 nan 0.000 0.535 18 K N -0.030 120.042 120.400 -0.548 0.000 2.148 18 K HA -0.103 4.209 4.320 -0.013 0.000 0.204 18 K C 1.111 177.607 176.600 -0.175 0.000 1.050 18 K CA 1.473 57.552 56.287 -0.347 0.000 0.942 18 K CB 0.179 32.504 32.500 -0.292 0.000 0.724 18 K HN 0.482 nan 8.250 nan 0.000 0.446 19 D N -0.992 119.307 120.400 -0.169 0.000 2.388 19 D HA 0.046 4.678 4.640 -0.013 0.000 0.208 19 D C -0.365 175.458 176.300 -0.795 0.000 1.035 19 D CA 0.598 54.330 54.000 -0.446 0.000 0.875 19 D CB 0.547 41.054 40.800 -0.488 0.000 0.984 19 D HN 0.021 nan 8.370 nan 0.000 0.508 20 F N 0.251 120.199 119.950 -0.003 0.000 2.686 20 F HA 0.304 4.822 4.527 -0.015 0.000 0.365 20 F C -1.904 173.922 175.800 0.044 0.000 1.196 20 F CA -1.964 56.029 58.000 -0.013 0.000 1.198 20 F CB 1.904 40.852 39.000 -0.087 0.000 1.454 20 F HN -0.260 nan 8.300 nan 0.000 0.539 21 P HA -0.228 nan 4.420 nan 0.000 0.217 21 P C 1.973 179.358 177.300 0.141 0.000 1.148 21 P CA 1.142 64.323 63.100 0.134 0.000 0.834 21 P CB 0.327 32.072 31.700 0.075 0.000 0.783 22 I N -0.569 120.083 120.570 0.137 0.000 3.010 22 I HA -0.159 4.003 4.170 -0.013 0.000 0.271 22 I C 1.823 178.013 176.117 0.121 0.000 1.293 22 I CA 0.447 61.813 61.300 0.110 0.000 1.452 22 I CB -1.007 37.048 38.000 0.091 0.000 1.082 22 I HN -0.153 nan 8.210 nan 0.000 0.484 23 A N -0.197 122.725 122.820 0.169 0.000 2.076 23 A HA -0.180 4.132 4.320 -0.013 0.000 0.220 23 A C 2.055 179.712 177.584 0.122 0.000 1.160 23 A CA 1.371 53.514 52.037 0.177 0.000 0.653 23 A CB -0.457 18.709 19.000 0.277 0.000 0.801 23 A HN 0.499 nan 8.150 nan 0.000 0.455 24 K N 0.058 120.518 120.400 0.100 0.000 2.493 24 K HA 0.224 4.536 4.320 -0.013 0.000 0.207 24 K C 0.926 177.554 176.600 0.048 0.000 1.033 24 K CA 0.074 56.390 56.287 0.049 0.000 1.161 24 K CB 0.467 32.979 32.500 0.020 0.000 0.873 24 K HN 0.389 nan 8.250 nan 0.000 0.491 25 G N 1.068 109.906 108.800 0.064 0.000 2.631 25 G HA2 -0.068 3.884 3.960 -0.013 0.000 0.271 25 G HA3 -0.068 3.884 3.960 -0.013 0.000 0.271 25 G C 0.574 175.507 174.900 0.055 0.000 1.302 25 G CA -0.330 44.805 45.100 0.059 0.000 1.002 25 G HN 0.120 nan 8.290 nan 0.000 0.519 26 E N -0.531 119.702 120.200 0.056 0.000 2.385 26 E HA -0.026 4.316 4.350 -0.013 0.000 0.194 26 E C 1.297 177.944 176.600 0.079 0.000 1.013 26 E CA 0.396 56.830 56.400 0.057 0.000 0.866 26 E CB 0.284 30.014 29.700 0.050 0.000 0.832 26 E HN 0.654 nan 8.360 nan 0.000 0.500 27 R N 0.639 121.197 120.500 0.098 0.000 2.718 27 R HA 0.268 4.600 4.340 -0.013 0.000 0.307 27 R C -0.101 176.301 176.300 0.170 0.000 1.244 27 R CA -0.397 55.788 56.100 0.142 0.000 1.348 27 R CB 0.368 30.753 30.300 0.142 0.000 1.304 27 R HN -0.220 nan 8.270 nan 0.000 0.663 28 Q N 0.884 120.770 119.800 0.143 0.000 2.306 28 Q HA 0.397 4.729 4.340 -0.013 0.000 0.241 28 Q C -0.412 175.687 176.000 0.164 0.000 0.948 28 Q CA -0.122 55.768 55.803 0.144 0.000 0.886 28 Q CB 2.080 30.877 28.738 0.100 0.000 1.227 28 Q HN 0.340 nan 8.270 nan 0.000 0.457 29 S N 1.794 117.589 115.700 0.158 0.000 2.634 29 S HA 0.661 5.123 4.470 -0.013 0.000 0.296 29 S C -2.352 172.233 174.600 -0.026 0.000 1.104 29 S CA -1.117 57.117 58.200 0.057 0.000 0.920 29 S CB 2.100 65.340 63.200 0.067 0.000 1.111 29 S HN 0.455 nan 8.310 nan 0.000 0.493 30 P HA 0.525 nan 4.420 nan 0.000 0.293 30 P C -0.994 176.116 177.300 -0.317 0.000 1.304 30 P CA -0.423 62.337 63.100 -0.567 0.000 0.767 30 P CB 0.611 31.817 31.700 -0.822 0.000 1.247 31 V N -4.431 115.273 119.914 -0.350 0.000 3.181 31 V HA 0.558 4.670 4.120 -0.013 0.000 0.308 31 V C -0.951 175.055 176.094 -0.147 0.000 1.214 31 V CA -1.086 61.080 62.300 -0.224 0.000 1.053 31 V CB 1.466 33.080 31.823 -0.348 0.000 1.069 31 V HN 0.449 nan 8.190 nan 0.000 0.441 32 D N 0.756 121.076 120.400 -0.135 0.000 2.264 32 D HA 0.474 5.106 4.640 -0.013 0.000 0.250 32 D C -0.422 175.776 176.300 -0.170 0.000 1.113 32 D CA -0.201 53.733 54.000 -0.110 0.000 0.871 32 D CB 1.025 41.768 40.800 -0.095 0.000 1.167 32 D HN 0.662 nan 8.370 nan 0.000 0.447 33 I N 3.468 123.919 120.570 -0.198 0.000 2.297 33 I HA 0.122 4.285 4.170 -0.013 0.000 0.291 33 I C 0.053 175.968 176.117 -0.336 0.000 1.033 33 I CA -0.503 60.588 61.300 -0.350 0.000 1.253 33 I CB 1.045 38.699 38.000 -0.577 0.000 1.396 33 I HN 0.377 nan 8.210 nan 0.000 0.476 34 D N 5.946 126.192 120.400 -0.257 0.000 2.468 34 D HA 0.016 4.648 4.640 -0.013 0.000 0.218 34 D C 1.491 177.673 176.300 -0.196 0.000 1.155 34 D CA -0.186 53.713 54.000 -0.168 0.000 0.924 34 D CB 1.095 41.847 40.800 -0.081 0.000 1.029 34 D HN 0.680 nan 8.370 nan 0.000 0.515 35 T N 1.084 115.476 114.554 -0.271 0.000 2.918 35 T HA -0.226 4.116 4.350 -0.013 0.000 0.271 35 T C 1.187 175.712 174.700 -0.290 0.000 1.104 35 T CA 1.281 63.211 62.100 -0.284 0.000 1.114 35 T CB -0.415 68.303 68.868 -0.251 0.000 0.855 35 T HN 0.487 nan 8.240 nan 0.000 0.518 36 H N -0.311 118.747 119.070 -0.020 0.000 2.563 36 H HA 0.272 4.820 4.556 -0.013 0.000 0.264 36 H C 2.029 177.348 175.328 -0.014 0.000 0.957 36 H CA 1.010 57.054 56.048 -0.007 0.000 1.173 36 H CB 0.398 30.155 29.762 -0.008 0.000 1.420 36 H HN 0.350 nan 8.280 nan 0.000 0.551 37 T N -0.263 114.321 114.554 0.049 0.000 3.022 37 T HA 0.293 4.635 4.350 -0.013 0.000 0.250 37 T C 1.036 175.736 174.700 -0.000 0.000 1.060 37 T CA 0.266 62.379 62.100 0.021 0.000 1.013 37 T CB 0.091 68.958 68.868 -0.001 0.000 0.982 37 T HN 0.344 nan 8.240 nan 0.000 0.508 38 A N 2.048 124.854 122.820 -0.024 0.000 2.477 38 A HA 0.419 4.731 4.320 -0.013 0.000 0.246 38 A C 0.252 177.856 177.584 0.033 0.000 1.078 38 A CA -0.084 51.952 52.037 -0.001 0.000 0.770 38 A CB 0.139 19.135 19.000 -0.005 0.000 1.011 38 A HN 0.308 nan 8.150 nan 0.000 0.494 39 K N 2.126 122.553 120.400 0.045 0.000 2.185 39 K HA 0.326 4.638 4.320 -0.013 0.000 0.269 39 K C -1.062 175.564 176.600 0.042 0.000 0.987 39 K CA -0.542 55.771 56.287 0.044 0.000 0.865 39 K CB 0.626 33.145 32.500 0.030 0.000 1.090 39 K HN 0.675 nan 8.250 nan 0.000 0.450 40 Y N 3.648 123.900 120.300 -0.080 0.000 2.465 40 Y HA 0.074 4.616 4.550 -0.013 0.000 0.331 40 Y C -0.566 175.294 175.900 -0.067 0.000 1.102 40 Y CA -0.021 58.007 58.100 -0.120 0.000 1.358 40 Y CB 0.670 39.052 38.460 -0.129 0.000 1.213 40 Y HN 0.550 nan 8.280 nan 0.000 0.525 41 D N 8.680 128.674 120.400 -0.676 0.000 2.461 41 D HA 0.281 4.913 4.640 -0.013 0.000 0.240 41 D C -2.218 173.626 176.300 -0.760 0.000 1.094 41 D CA -2.188 51.483 54.000 -0.548 0.000 0.868 41 D CB 1.978 42.635 40.800 -0.238 0.000 1.062 41 D HN 0.365 nan 8.370 nan 0.000 0.530 42 P HA -0.104 nan 4.420 nan 0.000 0.221 42 P C 1.290 178.465 177.300 -0.207 0.000 1.145 42 P CA 0.625 63.458 63.100 -0.444 0.000 0.795 42 P CB 0.403 31.992 31.700 -0.185 0.000 0.775 43 S N -1.197 114.396 115.700 -0.177 0.000 2.453 43 S HA -0.004 4.458 4.470 -0.013 0.000 0.231 43 S C 0.779 175.343 174.600 -0.061 0.000 1.005 43 S CA 0.095 58.241 58.200 -0.089 0.000 0.949 43 S CB -0.879 62.282 63.200 -0.065 0.000 0.774 43 S HN -0.005 nan 8.310 nan 0.000 0.510 44 L N 2.669 123.841 121.223 -0.084 0.000 2.477 44 L HA 0.210 4.542 4.340 -0.013 0.000 0.272 44 L C 0.103 176.988 176.870 0.024 0.000 1.157 44 L CA -0.348 54.488 54.840 -0.005 0.000 0.889 44 L CB 0.492 42.546 42.059 -0.008 0.000 1.158 44 L HN 0.066 nan 8.230 nan 0.000 0.473 45 K N 4.607 125.042 120.400 0.058 0.000 2.098 45 K HA 0.373 4.685 4.320 -0.013 0.000 0.257 45 K C -2.242 174.422 176.600 0.106 0.000 0.999 45 K CA -1.346 54.973 56.287 0.053 0.000 0.924 45 K CB 0.288 32.803 32.500 0.024 0.000 1.028 45 K HN 0.217 nan 8.250 nan 0.000 0.466 46 P HA 0.031 nan 4.420 nan 0.000 0.270 46 P C -0.580 176.754 177.300 0.057 0.000 1.223 46 P CA -0.123 63.037 63.100 0.100 0.000 0.785 46 P CB 0.451 32.174 31.700 0.039 0.000 0.923 47 L N 1.001 122.249 121.223 0.043 0.000 2.417 47 L HA 0.243 4.575 4.340 -0.013 0.000 0.268 47 L C 0.826 177.626 176.870 -0.117 0.000 1.158 47 L CA 0.252 55.026 54.840 -0.109 0.000 0.819 47 L CB 0.589 42.529 42.059 -0.197 0.000 1.112 47 L HN 0.345 nan 8.230 nan 0.000 0.458 48 S N 2.336 117.942 115.700 -0.156 0.000 2.594 48 S HA 0.489 4.951 4.470 -0.013 0.000 0.322 48 S C -0.760 173.710 174.600 -0.217 0.000 1.085 48 S CA -0.644 57.467 58.200 -0.149 0.000 1.116 48 S CB 0.733 63.867 63.200 -0.109 0.000 0.979 48 S HN 0.276 nan 8.310 nan 0.000 0.465 49 V N 5.047 124.799 119.914 -0.270 0.000 2.328 49 V HA 0.462 4.574 4.120 -0.013 0.000 0.278 49 V C -0.067 175.803 176.094 -0.375 0.000 1.021 49 V CA -0.571 61.459 62.300 -0.449 0.000 0.838 49 V CB 1.410 32.864 31.823 -0.614 0.000 0.999 49 V HN 0.854 nan 8.190 nan 0.000 0.447 50 S N 5.085 120.622 115.700 -0.271 0.000 2.505 50 S HA 0.454 4.916 4.470 -0.013 0.000 0.280 50 S C -0.294 174.370 174.600 0.106 0.000 1.197 50 S CA -0.363 57.786 58.200 -0.086 0.000 1.138 50 S CB 0.131 63.312 63.200 -0.032 0.000 1.010 50 S HN 0.655 nan 8.310 nan 0.000 0.480 51 Y N 1.591 121.872 120.300 -0.032 0.000 2.584 51 Y HA 0.124 4.668 4.550 -0.011 0.000 0.254 51 Y C 1.763 177.655 175.900 -0.012 0.000 1.177 51 Y CA -1.506 56.577 58.100 -0.029 0.000 1.216 51 Y CB -0.261 38.174 38.460 -0.041 0.000 1.172 51 Y HN 0.575 nan 8.280 nan 0.000 0.529 52 D N -0.681 119.797 120.400 0.130 0.000 2.218 52 D HA -0.169 4.463 4.640 -0.013 0.000 0.204 52 D C 0.881 177.221 176.300 0.066 0.000 0.976 52 D CA 1.057 55.101 54.000 0.074 0.000 0.853 52 D CB 0.130 40.953 40.800 0.038 0.000 0.939 52 D HN 0.262 nan 8.370 nan 0.000 0.481 53 Q N 0.166 120.011 119.800 0.076 0.000 2.198 53 Q HA 0.345 4.677 4.340 -0.013 0.000 0.209 53 Q C 0.163 176.214 176.000 0.085 0.000 0.848 53 Q CA -0.254 55.589 55.803 0.066 0.000 0.974 53 Q CB 1.067 29.836 28.738 0.052 0.000 1.115 53 Q HN 0.310 nan 8.270 nan 0.000 0.494 54 A N 1.132 124.012 122.820 0.100 0.000 2.565 54 A HA 0.203 4.515 4.320 -0.013 0.000 0.237 54 A C 0.078 177.794 177.584 0.220 0.000 1.053 54 A CA 0.667 52.788 52.037 0.141 0.000 0.755 54 A CB 0.208 19.251 19.000 0.071 0.000 0.980 54 A HN 0.080 nan 8.150 nan 0.000 0.506 55 T N 2.606 117.339 114.554 0.299 0.000 2.991 55 T HA 0.430 4.772 4.350 -0.013 0.000 0.347 55 T C 0.201 174.988 174.700 0.145 0.000 1.122 55 T CA -0.027 62.187 62.100 0.189 0.000 1.062 55 T CB 0.427 69.363 68.868 0.114 0.000 1.043 55 T HN 0.949 nan 8.240 nan 0.000 0.491 56 S N 3.145 118.807 115.700 -0.062 0.000 2.592 56 S HA 0.537 4.999 4.470 -0.013 0.000 0.271 56 S C 0.819 175.270 174.600 -0.248 0.000 1.326 56 S CA -0.769 57.099 58.200 -0.552 0.000 1.024 56 S CB 0.937 63.811 63.200 -0.543 0.000 0.921 56 S HN 0.583 nan 8.310 nan 0.000 0.527 57 L N 0.358 121.433 121.223 -0.247 0.000 2.663 57 L HA 0.493 4.826 4.340 -0.013 0.000 0.218 57 L C 1.106 177.942 176.870 -0.058 0.000 1.043 57 L CA -0.049 54.727 54.840 -0.106 0.000 0.876 57 L CB 0.239 42.256 42.059 -0.071 0.000 1.263 57 L HN 0.755 nan 8.230 nan 0.000 0.486 58 R N 0.044 120.498 120.500 -0.077 0.000 2.716 58 R HA 0.524 4.856 4.340 -0.013 0.000 0.271 58 R C -2.121 174.111 176.300 -0.114 0.000 1.028 58 R CA -0.575 55.501 56.100 -0.041 0.000 0.883 58 R CB 2.717 32.982 30.300 -0.059 0.000 1.250 58 R HN -0.017 nan 8.270 nan 0.000 0.465 59 I N 5.131 125.604 120.570 -0.162 0.000 2.468 59 I HA 0.388 4.551 4.170 -0.013 0.000 0.285 59 I C -1.557 174.436 176.117 -0.206 0.000 1.039 59 I CA -0.912 60.212 61.300 -0.293 0.000 1.074 59 I CB 1.423 39.031 38.000 -0.653 0.000 1.228 59 I HN 0.621 nan 8.210 nan 0.000 0.436 60 L N 5.367 126.508 121.223 -0.136 0.000 2.370 60 L HA 0.678 5.010 4.340 -0.013 0.000 0.266 60 L C -1.197 175.643 176.870 -0.050 0.000 1.002 60 L CA -0.759 54.024 54.840 -0.096 0.000 0.818 60 L CB 1.909 43.917 42.059 -0.085 0.000 1.325 60 L HN 0.497 nan 8.230 nan 0.000 0.418 61 N N 2.097 120.766 118.700 -0.051 0.000 2.500 61 N HA 0.135 4.867 4.740 -0.013 0.000 0.236 61 N C -0.144 175.332 175.510 -0.057 0.000 1.022 61 N CA -0.438 52.599 53.050 -0.020 0.000 0.935 61 N CB 0.656 39.132 38.487 -0.018 0.000 1.147 61 N HN 0.875 nan 8.380 nan 0.000 0.512 62 N N 2.895 121.520 118.700 -0.125 0.000 2.370 62 N HA 0.142 4.875 4.740 -0.013 0.000 0.198 62 N C 1.114 176.522 175.510 -0.169 0.000 1.156 62 N CA 0.403 53.347 53.050 -0.177 0.000 0.839 62 N CB 0.064 38.388 38.487 -0.273 0.000 0.989 62 N HN 0.616 nan 8.380 nan 0.000 0.468 63 G N 0.243 109.000 108.800 -0.071 0.000 2.234 63 G HA2 -0.337 3.615 3.960 -0.013 0.000 0.235 63 G HA3 -0.337 3.615 3.960 -0.013 0.000 0.235 63 G C 0.604 175.656 174.900 0.254 0.000 0.997 63 G CA 0.515 45.652 45.100 0.061 0.000 0.623 63 G HN 0.769 nan 8.290 nan 0.000 0.514 64 H N -1.338 117.861 119.070 0.214 0.000 3.535 64 H HA 0.798 5.357 4.556 0.005 0.000 0.260 64 H C 0.647 176.109 175.328 0.223 0.000 1.173 64 H CA 0.747 57.021 56.048 0.377 0.000 1.168 64 H CB 0.187 30.188 29.762 0.398 0.000 1.568 64 H HN 1.433 nan 8.280 nan 0.000 0.602 65 A N 0.553 123.339 122.820 -0.056 0.000 2.410 65 A HA 0.488 4.800 4.320 -0.013 0.000 0.300 65 A C -1.972 175.622 177.584 0.016 0.000 1.077 65 A CA -0.634 51.389 52.037 -0.023 0.000 0.610 65 A CB 0.274 19.207 19.000 -0.112 0.000 1.371 65 A HN 0.420 nan 8.150 nan 0.000 0.510 66 F N 0.193 120.179 119.950 0.059 0.000 2.520 66 F HA 0.848 5.355 4.527 -0.033 0.000 0.322 66 F C -0.649 175.122 175.800 -0.048 0.000 1.103 66 F CA -1.259 56.701 58.000 -0.067 0.000 0.926 66 F CB 1.346 40.259 39.000 -0.145 0.000 1.154 66 F HN 0.312 nan 8.300 nan 0.000 0.453 67 N N 2.050 120.755 118.700 0.009 0.000 2.399 67 N HA 0.509 5.241 4.740 -0.013 0.000 0.295 67 N C -1.309 174.084 175.510 -0.194 0.000 1.048 67 N CA -0.741 52.255 53.050 -0.090 0.000 0.886 67 N CB 2.439 40.873 38.487 -0.087 0.000 1.185 67 N HN 0.552 nan 8.380 nan 0.000 0.487 68 V N 2.087 121.729 119.914 -0.454 0.000 2.294 68 V HA 0.214 4.326 4.120 -0.013 0.000 0.272 68 V C 0.204 176.039 176.094 -0.431 0.000 1.027 68 V CA -0.592 61.346 62.300 -0.604 0.000 0.823 68 V CB 0.228 31.365 31.823 -1.143 0.000 1.030 68 V HN 0.524 nan 8.190 nan 0.000 0.457 69 E N 3.978 123.995 120.200 -0.305 0.000 2.301 69 E HA 0.568 4.910 4.350 -0.013 0.000 0.275 69 E C -1.196 175.240 176.600 -0.274 0.000 1.030 69 E CA -0.278 56.033 56.400 -0.148 0.000 0.852 69 E CB 1.489 31.127 29.700 -0.103 0.000 1.060 69 E HN 0.474 nan 8.360 nan 0.000 0.401 70 F N 0.488 120.427 119.950 -0.017 0.000 2.575 70 F HA 0.170 4.689 4.527 -0.012 0.000 0.330 70 F C 0.275 176.095 175.800 0.033 0.000 1.056 70 F CA -1.112 56.899 58.000 0.017 0.000 0.964 70 F CB 1.185 40.191 39.000 0.010 0.000 1.258 70 F HN 0.298 nan 8.300 nan 0.000 0.484 71 D N 1.270 121.802 120.400 0.219 0.000 2.339 71 D HA 0.099 4.731 4.640 -0.013 0.000 0.256 71 D C -0.194 176.217 176.300 0.184 0.000 1.214 71 D CA -0.158 53.936 54.000 0.156 0.000 0.877 71 D CB 0.438 41.305 40.800 0.111 0.000 1.111 71 D HN 0.521 nan 8.370 nan 0.000 0.478 72 D N 1.196 121.720 120.400 0.207 0.000 2.670 72 D HA -0.029 4.603 4.640 -0.013 0.000 0.255 72 D C 0.625 177.085 176.300 0.266 0.000 1.286 72 D CA -0.249 53.900 54.000 0.249 0.000 0.830 72 D CB -0.361 40.702 40.800 0.438 0.000 1.065 72 D HN 0.197 nan 8.370 nan 0.000 0.486 73 S N -1.123 114.685 115.700 0.181 0.000 2.562 73 S HA 0.077 4.539 4.470 -0.013 0.000 0.221 73 S C 0.683 175.353 174.600 0.116 0.000 0.975 73 S CA -0.024 58.272 58.200 0.159 0.000 0.918 73 S CB 0.041 63.308 63.200 0.112 0.000 0.772 73 S HN 0.301 nan 8.310 nan 0.000 0.531 74 Q N -0.127 119.725 119.800 0.085 0.000 2.590 74 Q HA 0.314 4.646 4.340 -0.013 0.000 0.295 74 Q C -1.825 174.180 176.000 0.009 0.000 0.973 74 Q CA -0.923 54.906 55.803 0.043 0.000 0.768 74 Q CB 0.979 29.742 28.738 0.041 0.000 1.479 74 Q HN 0.045 nan 8.270 nan 0.000 0.419 75 D N 1.611 122.002 120.400 -0.015 0.000 2.767 75 D HA 0.054 4.686 4.640 -0.013 0.000 0.231 75 D C 0.285 176.585 176.300 0.001 0.000 1.105 75 D CA 0.462 54.441 54.000 -0.034 0.000 1.024 75 D CB 0.338 41.110 40.800 -0.046 0.000 1.123 75 D HN 0.297 nan 8.370 nan 0.000 0.470 76 K N 0.230 120.642 120.400 0.021 0.000 2.067 76 K HA 0.110 4.422 4.320 -0.013 0.000 0.203 76 K C 0.813 177.449 176.600 0.060 0.000 1.048 76 K CA 0.533 56.846 56.287 0.045 0.000 0.954 76 K CB 0.508 33.047 32.500 0.065 0.000 0.737 76 K HN 0.098 nan 8.250 nan 0.000 0.444 77 A N 1.804 124.655 122.820 0.051 0.000 2.363 77 A HA 0.477 4.789 4.320 -0.013 0.000 0.296 77 A C -0.529 177.147 177.584 0.153 0.000 1.237 77 A CA -0.700 51.400 52.037 0.105 0.000 0.773 77 A CB 0.748 19.674 19.000 -0.123 0.000 1.153 77 A HN 0.034 nan 8.150 nan 0.000 0.473 78 V N 0.486 120.518 119.914 0.197 0.000 3.102 78 V HA 0.922 5.034 4.120 -0.013 0.000 0.312 78 V C -1.110 175.022 176.094 0.062 0.000 1.135 78 V CA -1.048 61.329 62.300 0.128 0.000 1.022 78 V CB 1.778 33.609 31.823 0.013 0.000 1.056 78 V HN 0.969 nan 8.190 nan 0.000 0.436 79 L N 2.222 123.421 121.223 -0.039 0.000 2.362 79 L HA 0.831 5.163 4.340 -0.013 0.000 0.275 79 L C -0.354 176.428 176.870 -0.147 0.000 0.998 79 L CA -0.004 54.696 54.840 -0.232 0.000 0.820 79 L CB 1.474 43.173 42.059 -0.600 0.000 1.270 79 L HN 0.977 nan 8.230 nan 0.000 0.415 80 K N 2.718 123.024 120.400 -0.158 0.000 2.430 80 K HA 0.879 5.191 4.320 -0.013 0.000 0.268 80 K C -0.276 176.246 176.600 -0.130 0.000 1.043 80 K CA -0.642 55.587 56.287 -0.097 0.000 0.899 80 K CB 1.681 34.145 32.500 -0.060 0.000 1.472 80 K HN 0.901 nan 8.250 nan 0.000 0.451 81 G N -0.004 108.744 108.800 -0.086 0.000 2.598 81 G HA2 0.064 4.016 3.960 -0.013 0.000 0.244 81 G HA3 0.064 4.016 3.960 -0.013 0.000 0.244 81 G C 0.489 175.324 174.900 -0.107 0.000 1.302 81 G CA 0.080 45.133 45.100 -0.078 0.000 0.903 81 G HN 1.343 nan 8.290 nan 0.000 0.575 82 G N -0.837 107.925 108.800 -0.063 0.000 2.574 82 G HA2 -0.035 3.917 3.960 -0.013 0.000 0.286 82 G HA3 -0.035 3.917 3.960 -0.013 0.000 0.286 82 G C -0.409 174.488 174.900 -0.005 0.000 1.212 82 G CA 1.643 46.716 45.100 -0.044 0.000 0.979 82 G HN 1.588 nan 8.290 nan 0.000 0.557 83 P HA 0.264 nan 4.420 nan 0.000 0.255 83 P C 0.725 177.996 177.300 -0.048 0.000 1.248 83 P CA 0.165 63.261 63.100 -0.006 0.000 0.807 83 P CB 0.042 31.757 31.700 0.026 0.000 1.150 84 L N 0.686 121.847 121.223 -0.103 0.000 2.395 84 L HA 0.319 4.651 4.340 -0.013 0.000 0.269 84 L C 0.352 177.236 176.870 0.024 0.000 1.133 84 L CA -0.063 54.728 54.840 -0.082 0.000 0.812 84 L CB 0.418 42.342 42.059 -0.224 0.000 1.125 84 L HN -0.201 nan 8.230 nan 0.000 0.452 85 D N 2.680 123.144 120.400 0.106 0.000 2.454 85 D HA 0.543 5.175 4.640 -0.013 0.000 0.247 85 D C 0.252 176.603 176.300 0.084 0.000 1.129 85 D CA 0.181 54.225 54.000 0.074 0.000 0.877 85 D CB 1.839 42.666 40.800 0.045 0.000 1.082 85 D HN 0.781 nan 8.370 nan 0.000 0.537 86 G N 1.568 110.398 108.800 0.050 0.000 2.373 86 G HA2 -0.091 3.861 3.960 -0.013 0.000 0.634 86 G HA3 -0.091 3.861 3.960 -0.013 0.000 0.634 86 G C -0.789 174.122 174.900 0.019 0.000 1.267 86 G CA -0.959 44.129 45.100 -0.019 0.000 1.008 86 G HN 0.290 nan 8.290 nan 0.000 0.497 87 T N 0.783 115.275 114.554 -0.104 0.000 2.794 87 T HA 0.632 4.974 4.350 -0.013 0.000 0.280 87 T C -1.172 173.404 174.700 -0.206 0.000 0.987 87 T CA 0.017 62.070 62.100 -0.077 0.000 0.993 87 T CB 1.127 69.925 68.868 -0.116 0.000 0.939 87 T HN 0.470 nan 8.240 nan 0.000 0.449 88 Y N 1.902 122.101 120.300 -0.169 0.000 2.335 88 Y HA 0.468 5.009 4.550 -0.014 0.000 0.338 88 Y C 0.844 176.639 175.900 -0.174 0.000 0.977 88 Y CA -1.082 56.913 58.100 -0.174 0.000 1.114 88 Y CB 1.177 39.566 38.460 -0.119 0.000 1.182 88 Y HN 0.351 nan 8.280 nan 0.000 0.463 89 R N 2.665 122.986 120.500 -0.299 0.000 2.349 89 R HA 0.382 4.714 4.340 -0.013 0.000 0.299 89 R C -0.935 175.301 176.300 -0.107 0.000 1.027 89 R CA -1.125 54.796 56.100 -0.298 0.000 0.958 89 R CB 1.216 31.110 30.300 -0.677 0.000 1.047 89 R HN 0.542 nan 8.270 nan 0.000 0.468 90 L N 4.115 125.328 121.223 -0.016 0.000 2.410 90 L HA 0.108 4.440 4.340 -0.013 0.000 0.273 90 L C 0.523 177.344 176.870 -0.081 0.000 1.144 90 L CA 0.808 55.489 54.840 -0.265 0.000 0.863 90 L CB 0.576 42.330 42.059 -0.508 0.000 1.140 90 L HN 0.804 nan 8.230 nan 0.000 0.463 91 I N 2.351 122.932 120.570 0.018 0.000 3.971 91 I HA 0.201 4.363 4.170 -0.013 0.000 0.303 91 I C -0.395 175.816 176.117 0.157 0.000 1.233 91 I CA 0.022 61.425 61.300 0.170 0.000 1.346 91 I CB 0.298 38.440 38.000 0.236 0.000 1.273 91 I HN 0.891 nan 8.210 nan 0.000 0.448 92 Q N 0.517 120.378 119.800 0.102 0.000 2.702 92 Q HA 0.394 4.726 4.340 -0.013 0.000 0.289 92 Q C -1.287 174.819 176.000 0.177 0.000 0.923 92 Q CA -0.800 55.097 55.803 0.157 0.000 0.787 92 Q CB 1.389 30.154 28.738 0.046 0.000 1.476 92 Q HN 0.159 nan 8.270 nan 0.000 0.402 93 F N -1.053 118.991 119.950 0.156 0.000 2.599 93 F HA 0.927 5.450 4.527 -0.006 0.000 0.311 93 F C -0.927 174.858 175.800 -0.025 0.000 1.076 93 F CA -0.587 57.410 58.000 -0.005 0.000 0.937 93 F CB 1.933 40.897 39.000 -0.061 0.000 1.282 93 F HN 0.889 nan 8.300 nan 0.000 0.460 94 H N -0.445 118.708 119.070 0.138 0.000 2.933 94 H HA 0.634 5.186 4.556 -0.007 0.000 0.310 94 H C -2.277 172.893 175.328 -0.263 0.000 1.351 94 H CA -1.135 54.842 56.048 -0.117 0.000 1.137 94 H CB 1.708 31.397 29.762 -0.122 0.000 1.853 94 H HN 0.651 nan 8.280 nan 0.000 0.539 95 F N -0.165 119.740 119.950 -0.075 0.000 2.611 95 F HA 0.489 5.004 4.527 -0.020 0.000 0.324 95 F C 0.152 176.013 175.800 0.101 0.000 1.061 95 F CA -0.664 57.408 58.000 0.121 0.000 0.954 95 F CB 1.892 41.117 39.000 0.375 0.000 1.301 95 F HN 0.418 nan 8.300 nan 0.000 0.482 96 H N 0.133 119.535 119.070 0.552 0.000 2.589 96 H HA 0.369 4.921 4.556 -0.007 0.000 0.351 96 H C -1.500 174.133 175.328 0.508 0.000 1.074 96 H CA -0.928 55.327 56.048 0.345 0.000 1.203 96 H CB 2.107 32.023 29.762 0.258 0.000 1.558 96 H HN 0.823 nan 8.280 nan 0.000 0.522 97 W N 1.626 123.168 121.300 0.403 0.000 3.047 97 W HA 0.701 5.343 4.660 -0.030 0.000 0.341 97 W C -0.758 175.957 176.519 0.327 0.000 1.225 97 W CA -1.315 56.218 57.345 0.313 0.000 1.150 97 W CB 0.581 30.231 29.460 0.316 0.000 1.470 97 W HN 0.683 nan 8.180 nan 0.000 0.578 98 G N -0.284 108.783 108.800 0.444 0.000 2.705 98 G HA2 0.429 4.381 3.960 -0.013 0.000 0.299 98 G HA3 0.429 4.381 3.960 -0.013 0.000 0.299 98 G C 0.149 175.269 174.900 0.368 0.000 1.315 98 G CA -0.433 44.892 45.100 0.375 0.000 1.045 98 G HN 0.911 nan 8.290 nan 0.000 0.517 99 S N -1.544 114.330 115.700 0.290 0.000 2.524 99 S HA 0.322 4.784 4.470 -0.013 0.000 0.216 99 S C 0.607 175.309 174.600 0.170 0.000 0.987 99 S CA -0.015 58.321 58.200 0.227 0.000 0.909 99 S CB -0.270 63.044 63.200 0.190 0.000 0.781 99 S HN 0.299 nan 8.310 nan 0.000 0.521 100 L N 0.798 122.115 121.223 0.157 0.000 2.376 100 L HA 0.490 4.822 4.340 -0.013 0.000 0.258 100 L C -0.103 176.815 176.870 0.081 0.000 1.013 100 L CA -0.909 53.992 54.840 0.101 0.000 0.822 100 L CB 1.637 43.746 42.059 0.084 0.000 1.388 100 L HN -0.165 nan 8.230 nan 0.000 0.413 101 D N 1.295 121.723 120.400 0.048 0.000 2.310 101 D HA -0.081 4.551 4.640 -0.013 0.000 0.212 101 D C 1.682 177.985 176.300 0.004 0.000 0.965 101 D CA 1.190 55.208 54.000 0.029 0.000 0.879 101 D CB 0.129 40.936 40.800 0.012 0.000 0.921 101 D HN 0.827 nan 8.370 nan 0.000 0.510 102 G N 0.063 108.860 108.800 -0.007 0.000 2.920 102 G HA2 -0.026 3.926 3.960 -0.013 0.000 0.208 102 G HA3 -0.026 3.926 3.960 -0.013 0.000 0.208 102 G C 0.500 175.346 174.900 -0.090 0.000 1.159 102 G CA 0.014 45.085 45.100 -0.049 0.000 0.784 102 G HN 0.359 nan 8.290 nan 0.000 0.535 103 Q N -3.394 116.356 119.800 -0.083 0.000 2.534 103 Q HA 0.605 4.937 4.340 -0.013 0.000 0.290 103 Q C 0.082 175.939 176.000 -0.238 0.000 0.991 103 Q CA -0.527 55.134 55.803 -0.237 0.000 0.783 103 Q CB 1.508 30.144 28.738 -0.170 0.000 1.470 103 Q HN 0.356 nan 8.270 nan 0.000 0.406 104 G N 0.525 108.952 108.800 -0.622 0.000 3.382 104 G HA2 -0.159 3.793 3.960 -0.013 0.000 0.214 104 G HA3 -0.159 3.793 3.960 -0.013 0.000 0.214 104 G C 0.072 174.835 174.900 -0.227 0.000 1.025 104 G CA 0.092 44.988 45.100 -0.341 0.000 0.869 104 G HN 1.120 nan 8.290 nan 0.000 0.458 105 S N 0.468 116.080 115.700 -0.148 0.000 2.603 105 S HA 0.597 5.059 4.470 -0.013 0.000 0.268 105 S C 0.831 175.441 174.600 0.017 0.000 1.317 105 S CA 0.612 58.884 58.200 0.120 0.000 1.012 105 S CB 2.093 65.515 63.200 0.370 0.000 0.926 105 S HN 0.363 nan 8.310 nan 0.000 0.539 106 E N 0.610 120.916 120.200 0.176 0.000 2.079 106 E HA 0.041 4.383 4.350 -0.013 0.000 0.191 106 E C -0.079 176.536 176.600 0.024 0.000 0.961 106 E CA 0.487 56.950 56.400 0.105 0.000 0.823 106 E CB -0.158 29.558 29.700 0.028 0.000 0.789 106 E HN 0.768 nan 8.360 nan 0.000 0.459 107 H N 0.531 119.720 119.070 0.197 0.000 2.607 107 H HA 0.163 4.711 4.556 -0.014 0.000 0.367 107 H C 0.063 175.545 175.328 0.258 0.000 1.181 107 H CA 0.417 56.583 56.048 0.197 0.000 1.402 107 H CB 1.021 30.940 29.762 0.261 0.000 1.474 107 H HN 0.018 nan 8.280 nan 0.000 0.596 108 T N -1.279 113.402 114.554 0.211 0.000 2.906 108 T HA 0.606 4.948 4.350 -0.013 0.000 0.295 108 T C -0.958 173.726 174.700 -0.027 0.000 1.075 108 T CA -1.013 61.102 62.100 0.026 0.000 1.005 108 T CB 1.200 70.032 68.868 -0.060 0.000 1.136 108 T HN 0.274 nan 8.240 nan 0.000 0.498 109 V N 2.338 122.176 119.914 -0.127 0.000 2.376 109 V HA 0.365 4.477 4.120 -0.013 0.000 0.287 109 V C -0.498 175.512 176.094 -0.141 0.000 1.015 109 V CA -0.622 61.586 62.300 -0.154 0.000 0.834 109 V CB 0.739 32.512 31.823 -0.084 0.000 1.001 109 V HN 1.119 nan 8.190 nan 0.000 0.428 110 D N 4.910 125.227 120.400 -0.138 0.000 2.689 110 D HA -0.173 4.459 4.640 -0.013 0.000 0.237 110 D C 1.035 177.284 176.300 -0.085 0.000 1.148 110 D CA 0.887 54.835 54.000 -0.086 0.000 0.656 110 D CB -0.424 40.348 40.800 -0.047 0.000 1.050 110 D HN 0.819 nan 8.370 nan 0.000 0.426 111 K N -2.690 117.651 120.400 -0.097 0.000 3.547 111 K HA -0.263 4.049 4.320 -0.013 0.000 0.309 111 K C 0.550 177.069 176.600 -0.136 0.000 1.324 111 K CA 1.301 57.531 56.287 -0.096 0.000 0.988 111 K CB -1.389 31.069 32.500 -0.071 0.000 1.261 111 K HN 0.590 nan 8.250 nan 0.000 0.444 112 K N 2.295 122.586 120.400 -0.181 0.000 2.339 112 K HA 0.148 4.460 4.320 -0.013 0.000 0.286 112 K C -0.343 176.039 176.600 -0.363 0.000 1.050 112 K CA 0.039 56.155 56.287 -0.284 0.000 0.956 112 K CB 0.558 32.847 32.500 -0.352 0.000 0.990 112 K HN -0.013 nan 8.250 nan 0.000 0.475 113 K N 3.153 123.334 120.400 -0.366 0.000 2.138 113 K HA 0.231 4.543 4.320 -0.013 0.000 0.263 113 K C -0.973 175.367 176.600 -0.434 0.000 0.965 113 K CA -0.676 55.411 56.287 -0.334 0.000 0.868 113 K CB 1.009 33.331 32.500 -0.295 0.000 1.083 113 K HN 0.387 nan 8.250 nan 0.000 0.443 114 Y N -0.365 119.825 120.300 -0.185 0.000 2.568 114 Y HA 0.243 4.784 4.550 -0.014 0.000 0.327 114 Y C 1.235 177.112 175.900 -0.038 0.000 1.163 114 Y CA -0.322 57.721 58.100 -0.095 0.000 1.219 114 Y CB 1.409 39.846 38.460 -0.037 0.000 1.308 114 Y HN 0.746 nan 8.280 nan 0.000 0.503 115 A N 0.918 123.854 122.820 0.194 0.000 2.015 115 A HA 0.365 4.677 4.320 -0.013 0.000 0.219 115 A C 0.731 178.434 177.584 0.197 0.000 1.163 115 A CA 1.662 53.777 52.037 0.130 0.000 0.646 115 A CB -0.521 18.536 19.000 0.095 0.000 0.806 115 A HN 0.778 nan 8.150 nan 0.000 0.448 116 A N -1.804 121.183 122.820 0.278 0.000 2.540 116 A HA 0.653 4.966 4.320 -0.013 0.000 0.291 116 A C -1.068 176.760 177.584 0.408 0.000 1.083 116 A CA -0.233 52.030 52.037 0.376 0.000 0.650 116 A CB 0.641 19.882 19.000 0.401 0.000 1.292 116 A HN 0.210 nan 8.150 nan 0.000 0.435 117 E N 0.018 120.476 120.200 0.429 0.000 2.278 117 E HA 0.505 4.847 4.350 -0.013 0.000 0.272 117 E C -1.988 174.703 176.600 0.152 0.000 0.890 117 E CA -0.645 55.921 56.400 0.277 0.000 0.770 117 E CB 1.738 31.574 29.700 0.226 0.000 1.212 117 E HN 0.780 nan 8.360 nan 0.000 0.415 118 L N 4.675 125.917 121.223 0.032 0.000 2.289 118 L HA 0.421 4.753 4.340 -0.013 0.000 0.285 118 L C -1.458 175.335 176.870 -0.127 0.000 1.049 118 L CA -0.037 54.637 54.840 -0.276 0.000 0.804 118 L CB 0.914 42.785 42.059 -0.313 0.000 1.195 118 L HN 0.623 nan 8.230 nan 0.000 0.428 119 H N 5.571 124.477 119.070 -0.273 0.000 2.646 119 H HA 0.459 5.006 4.556 -0.014 0.000 0.328 119 H C -1.052 174.161 175.328 -0.191 0.000 0.998 119 H CA -0.836 55.112 56.048 -0.166 0.000 1.225 119 H CB 1.443 31.105 29.762 -0.166 0.000 1.457 119 H HN 0.504 nan 8.280 nan 0.000 0.505 120 L N 4.800 126.062 121.223 0.066 0.000 2.272 120 L HA 0.240 4.572 4.340 -0.013 0.000 0.284 120 L C -0.430 176.417 176.870 -0.038 0.000 1.045 120 L CA -0.644 54.213 54.840 0.029 0.000 0.842 120 L CB 0.982 43.090 42.059 0.083 0.000 1.224 120 L HN 0.369 nan 8.230 nan 0.000 0.430 121 V N 2.640 122.516 119.914 -0.064 0.000 2.461 121 V HA 0.276 4.388 4.120 -0.013 0.000 0.275 121 V C -0.304 175.734 176.094 -0.093 0.000 1.047 121 V CA -0.492 61.822 62.300 0.023 0.000 0.955 121 V CB 0.541 32.467 31.823 0.172 0.000 0.988 121 V HN 0.605 nan 8.190 nan 0.000 0.471 122 H N 3.473 122.647 119.070 0.173 0.000 2.690 122 H HA 0.657 5.207 4.556 -0.010 0.000 0.368 122 H C -0.666 174.914 175.328 0.420 0.000 1.150 122 H CA -0.715 55.466 56.048 0.221 0.000 1.174 122 H CB 1.568 31.409 29.762 0.131 0.000 1.684 122 H HN 0.784 nan 8.280 nan 0.000 0.538 123 W N 0.980 122.519 121.300 0.398 0.000 2.761 123 W HA 0.433 5.085 4.660 -0.013 0.000 0.340 123 W C -0.726 175.819 176.519 0.042 0.000 1.072 123 W CA -0.918 56.601 57.345 0.291 0.000 1.215 123 W CB 0.983 30.618 29.460 0.292 0.000 1.420 123 W HN 0.445 nan 8.180 nan 0.000 0.519 124 N N 3.119 121.824 118.700 0.008 0.000 2.427 124 N HA -0.003 4.729 4.740 -0.013 0.000 0.269 124 N C 0.650 176.081 175.510 -0.132 0.000 1.235 124 N CA 0.572 53.287 53.050 -0.559 0.000 0.934 124 N CB 0.870 39.087 38.487 -0.451 0.000 1.121 124 N HN 0.533 nan 8.380 nan 0.000 0.480 128 Y N 1.511 121.865 120.300 0.089 0.000 2.457 128 Y HA 0.387 4.929 4.550 -0.013 0.000 0.263 128 Y C 1.784 177.743 175.900 0.097 0.000 1.164 128 Y CA 0.575 58.718 58.100 0.072 0.000 1.274 128 Y CB 1.228 39.713 38.460 0.042 0.000 1.097 128 Y HN 0.497 nan 8.280 nan 0.000 0.523 129 G N 0.489 109.498 108.800 0.348 0.000 2.454 129 G HA2 -0.304 3.648 3.960 -0.013 0.000 0.225 129 G HA3 -0.304 3.648 3.960 -0.013 0.000 0.225 129 G C -0.118 174.880 174.900 0.164 0.000 1.138 129 G CA 0.404 45.662 45.100 0.264 0.000 0.667 129 G HN 0.502 nan 8.290 nan 0.000 0.512 130 D N -1.941 118.345 120.400 -0.191 0.000 2.599 130 D HA 0.567 5.199 4.640 -0.013 0.000 0.252 130 D C 0.534 176.288 176.300 -0.910 0.000 1.232 130 D CA -0.313 53.226 54.000 -0.768 0.000 0.819 130 D CB 0.028 40.635 40.800 -0.321 0.000 1.401 130 D HN 0.270 nan 8.370 nan 0.000 0.429 131 F N 1.129 120.310 119.950 -1.281 0.000 2.126 131 F HA 0.062 4.583 4.527 -0.010 0.000 0.299 131 F C 2.178 177.752 175.800 -0.377 0.000 1.096 131 F CA 2.482 59.969 58.000 -0.854 0.000 1.255 131 F CB -0.453 38.144 39.000 -0.672 0.000 0.997 131 F HN 0.540 nan 8.300 nan 0.000 0.479 132 G N 0.325 108.984 108.800 -0.235 0.000 2.442 132 G HA2 -0.240 3.712 3.960 -0.013 0.000 0.219 132 G HA3 -0.240 3.712 3.960 -0.013 0.000 0.219 132 G C 1.741 176.485 174.900 -0.260 0.000 1.141 132 G CA 0.793 45.768 45.100 -0.209 0.000 0.763 132 G HN 0.216 nan 8.290 nan 0.000 0.554 133 K N 0.764 121.021 120.400 -0.238 0.000 2.116 133 K HA 0.214 4.526 4.320 -0.013 0.000 0.203 133 K C 2.852 179.276 176.600 -0.293 0.000 1.052 133 K CA 0.946 57.114 56.287 -0.198 0.000 0.952 133 K CB -0.712 31.733 32.500 -0.091 0.000 0.729 133 K HN 0.239 nan 8.250 nan 0.000 0.446 134 A N 1.745 124.398 122.820 -0.278 0.000 1.940 134 A HA -0.133 4.179 4.320 -0.013 0.000 0.219 134 A C 2.260 179.629 177.584 -0.357 0.000 1.176 134 A CA 1.939 53.825 52.037 -0.252 0.000 0.631 134 A CB -0.841 18.167 19.000 0.015 0.000 0.814 134 A HN 0.157 nan 8.150 nan 0.000 0.446 135 V N -2.771 116.863 119.914 -0.467 0.000 3.078 135 V HA -0.147 3.965 4.120 -0.013 0.000 0.265 135 V C 1.529 177.462 176.094 -0.267 0.000 1.122 135 V CA 1.870 63.934 62.300 -0.393 0.000 1.141 135 V CB -1.004 30.529 31.823 -0.483 0.000 0.735 135 V HN 0.628 nan 8.190 nan 0.000 0.498 136 Q N -0.088 119.542 119.800 -0.283 0.000 2.360 136 Q HA 0.218 4.551 4.340 -0.013 0.000 0.202 136 Q C 0.074 175.925 176.000 -0.247 0.000 0.915 136 Q CA 0.047 55.717 55.803 -0.221 0.000 0.943 136 Q CB 0.348 28.968 28.738 -0.196 0.000 1.064 136 Q HN 0.634 nan 8.270 nan 0.000 0.511 137 Q N 0.292 119.893 119.800 -0.333 0.000 2.306 137 Q HA 0.207 4.539 4.340 -0.013 0.000 0.265 137 Q C -1.898 174.015 176.000 -0.146 0.000 1.022 137 Q CA -2.194 53.409 55.803 -0.333 0.000 0.853 137 Q CB 1.314 29.576 28.738 -0.793 0.000 1.327 137 Q HN -0.076 nan 8.270 nan 0.000 0.449 138 P HA -0.124 nan 4.420 nan 0.000 0.222 138 P C 0.080 177.409 177.300 0.047 0.000 1.147 138 P CA 1.247 64.349 63.100 0.004 0.000 0.790 138 P CB 0.429 32.143 31.700 0.024 0.000 0.780 139 D N -1.517 118.947 120.400 0.106 0.000 2.696 139 D HA 0.141 4.773 4.640 -0.013 0.000 0.269 139 D C 1.538 178.030 176.300 0.321 0.000 1.319 139 D CA -0.481 53.640 54.000 0.201 0.000 0.826 139 D CB -0.861 40.075 40.800 0.227 0.000 1.086 139 D HN 0.004 nan 8.370 nan 0.000 0.481 140 G N 0.298 109.208 108.800 0.183 0.000 2.403 140 G HA2 0.094 4.046 3.960 -0.013 0.000 0.216 140 G HA3 0.094 4.046 3.960 -0.013 0.000 0.216 140 G C 0.650 175.732 174.900 0.303 0.000 1.154 140 G CA 0.255 45.472 45.100 0.195 0.000 0.784 140 G HN 0.282 nan 8.290 nan 0.000 0.538 141 L N 0.309 121.671 121.223 0.232 0.000 2.346 141 L HA 0.713 5.045 4.340 -0.013 0.000 0.274 141 L C -0.547 176.376 176.870 0.089 0.000 1.007 141 L CA -1.019 53.961 54.840 0.233 0.000 0.818 141 L CB 2.337 44.432 42.059 0.060 0.000 1.284 141 L HN 0.066 nan 8.230 nan 0.000 0.424 142 A N 2.904 125.730 122.820 0.010 0.000 2.319 142 A HA 0.729 5.042 4.320 -0.013 0.000 0.310 142 A C -0.907 176.551 177.584 -0.211 0.000 1.152 142 A CA -0.453 51.375 52.037 -0.349 0.000 0.783 142 A CB 1.458 19.963 19.000 -0.824 0.000 1.184 142 A HN 0.372 nan 8.150 nan 0.000 0.474 143 V N 3.534 123.183 119.914 -0.440 0.000 2.384 143 V HA 0.352 4.464 4.120 -0.013 0.000 0.287 143 V C -0.512 175.433 176.094 -0.248 0.000 1.020 143 V CA -0.517 61.525 62.300 -0.430 0.000 0.850 143 V CB 1.311 32.465 31.823 -1.116 0.000 0.987 143 V HN 0.801 nan 8.190 nan 0.000 0.436 144 L N 5.039 126.249 121.223 -0.022 0.000 2.265 144 L HA 0.783 5.115 4.340 -0.013 0.000 0.288 144 L C 0.598 177.537 176.870 0.116 0.000 1.058 144 L CA 0.438 55.290 54.840 0.020 0.000 0.809 144 L CB 0.910 43.003 42.059 0.057 0.000 1.179 144 L HN 0.719 nan 8.230 nan 0.000 0.429 145 G N 6.301 115.187 108.800 0.145 0.000 2.372 145 G HA2 0.646 4.598 3.960 -0.013 0.000 0.323 145 G HA3 0.646 4.598 3.960 -0.013 0.000 0.323 145 G C -0.965 173.881 174.900 -0.090 0.000 1.152 145 G CA -0.413 44.794 45.100 0.177 0.000 0.906 145 G HN 0.569 nan 8.290 nan 0.000 0.460 146 I N 1.558 122.060 120.570 -0.114 0.000 2.466 146 I HA 0.332 4.494 4.170 -0.013 0.000 0.289 146 I C -0.835 175.177 176.117 -0.175 0.000 1.026 146 I CA -0.685 60.513 61.300 -0.170 0.000 1.078 146 I CB 2.145 40.114 38.000 -0.052 0.000 1.249 146 I HN 0.246 nan 8.210 nan 0.000 0.429 147 F N 5.887 125.798 119.950 -0.065 0.000 2.389 147 F HA 0.426 4.945 4.527 -0.014 0.000 0.337 147 F C -0.089 175.621 175.800 -0.150 0.000 1.112 147 F CA -0.432 57.441 58.000 -0.212 0.000 1.192 147 F CB 0.709 39.236 39.000 -0.787 0.000 1.185 147 F HN 0.136 nan 8.300 nan 0.000 0.552 148 L N 3.336 124.673 121.223 0.189 0.000 2.341 148 L HA 0.456 4.788 4.340 -0.013 0.000 0.278 148 L C -0.380 176.610 176.870 0.199 0.000 1.005 148 L CA -0.734 54.203 54.840 0.162 0.000 0.818 148 L CB 1.756 43.925 42.059 0.182 0.000 1.259 148 L HN 0.589 nan 8.230 nan 0.000 0.418 149 K N 1.880 122.381 120.400 0.168 0.000 2.267 149 K HA 0.812 5.124 4.320 -0.013 0.000 0.246 149 K C -1.163 175.493 176.600 0.093 0.000 0.954 149 K CA -0.932 55.477 56.287 0.203 0.000 0.824 149 K CB 2.052 34.702 32.500 0.250 0.000 1.167 149 K HN 0.159 nan 8.250 nan 0.000 0.431 150 V N 1.772 121.724 119.914 0.063 0.000 2.461 150 V HA 0.477 4.589 4.120 -0.013 0.000 0.275 150 V C 0.548 176.653 176.094 0.019 0.000 1.047 150 V CA 0.658 62.968 62.300 0.018 0.000 0.955 150 V CB 0.297 32.120 31.823 0.001 0.000 0.988 150 V HN 1.114 nan 8.190 nan 0.000 0.471 151 G N 3.601 112.406 108.800 0.009 0.000 3.074 151 G HA2 0.189 4.142 3.960 -0.013 0.000 0.127 151 G HA3 0.189 4.142 3.960 -0.013 0.000 0.127 151 G C -0.246 174.656 174.900 0.003 0.000 1.216 151 G CA -0.137 44.969 45.100 0.010 0.000 1.390 151 G HN 0.534 nan 8.290 nan 0.000 0.676 152 S N 0.937 116.642 115.700 0.008 0.000 2.580 152 S HA 0.605 5.067 4.470 -0.013 0.000 0.274 152 S C 0.689 175.291 174.600 0.004 0.000 1.329 152 S CA 0.211 58.415 58.200 0.006 0.000 1.036 152 S CB 1.254 64.460 63.200 0.011 0.000 0.919 152 S HN 1.140 nan 8.310 nan 0.000 0.515 153 A N 2.002 124.823 122.820 0.002 0.000 2.425 153 A HA 0.426 4.739 4.320 -0.013 0.000 0.242 153 A C 0.163 177.758 177.584 0.017 0.000 1.077 153 A CA -0.157 51.880 52.037 0.001 0.000 0.781 153 A CB 0.075 19.076 19.000 0.001 0.000 1.020 153 A HN 0.578 nan 8.150 nan 0.000 0.494 154 K N 2.371 122.788 120.400 0.027 0.000 2.334 154 K HA 0.461 4.773 4.320 -0.013 0.000 0.265 154 K C -2.309 174.333 176.600 0.071 0.000 1.039 154 K CA -2.187 54.131 56.287 0.052 0.000 0.920 154 K CB 1.129 33.672 32.500 0.072 0.000 1.160 154 K HN 0.280 nan 8.250 nan 0.000 0.451 155 P HA -0.150 nan 4.420 nan 0.000 0.215 155 P C 0.907 178.273 177.300 0.109 0.000 1.157 155 P CA 1.351 64.493 63.100 0.070 0.000 0.874 155 P CB 0.222 31.951 31.700 0.048 0.000 0.790 156 G N -0.878 107.992 108.800 0.115 0.000 2.535 156 G HA2 -0.192 3.760 3.960 -0.013 0.000 0.218 156 G HA3 -0.192 3.760 3.960 -0.013 0.000 0.218 156 G C 1.278 176.377 174.900 0.331 0.000 1.122 156 G CA 0.267 45.464 45.100 0.162 0.000 0.769 156 G HN 0.258 nan 8.290 nan 0.000 0.549 157 L N -0.633 120.761 121.223 0.285 0.000 2.513 157 L HA 0.344 4.677 4.340 -0.013 0.000 0.222 157 L C 2.409 179.440 176.870 0.268 0.000 1.096 157 L CA 0.870 55.913 54.840 0.340 0.000 0.857 157 L CB 0.128 42.335 42.059 0.247 0.000 1.026 157 L HN 0.142 nan 8.230 nan 0.000 0.469 158 Q N 0.623 120.544 119.800 0.200 0.000 2.135 158 Q HA -0.277 4.055 4.340 -0.013 0.000 0.204 158 Q C 2.208 178.309 176.000 0.168 0.000 0.981 158 Q CA 2.062 57.951 55.803 0.142 0.000 0.856 158 Q CB -0.248 28.550 28.738 0.102 0.000 0.902 158 Q HN 0.553 nan 8.270 nan 0.000 0.425 159 K N -1.058 119.502 120.400 0.267 0.000 2.103 159 K HA -0.119 4.193 4.320 -0.013 0.000 0.207 159 K C 1.711 178.501 176.600 0.317 0.000 1.048 159 K CA 1.407 57.878 56.287 0.308 0.000 0.930 159 K CB 0.025 32.784 32.500 0.432 0.000 0.716 159 K HN 0.147 nan 8.250 nan 0.000 0.444 160 V N 0.454 120.514 119.914 0.244 0.000 2.379 160 V HA -0.190 3.922 4.120 -0.013 0.000 0.245 160 V C 2.264 178.251 176.094 -0.179 0.000 1.044 160 V CA 1.313 63.582 62.300 -0.051 0.000 1.036 160 V CB -0.008 31.818 31.823 0.004 0.000 0.664 160 V HN 0.144 nan 8.190 nan 0.000 0.453 161 V N 0.265 120.157 119.914 -0.036 0.000 2.332 161 V HA -0.264 3.848 4.120 -0.013 0.000 0.248 161 V C 2.220 178.253 176.094 -0.101 0.000 1.055 161 V CA 2.152 64.412 62.300 -0.066 0.000 1.038 161 V CB -0.686 31.151 31.823 0.023 0.000 0.651 161 V HN 0.563 nan 8.190 nan 0.000 0.450 162 D N 0.217 120.594 120.400 -0.038 0.000 2.264 162 D HA -0.094 4.538 4.640 -0.013 0.000 0.208 162 D C 1.948 178.207 176.300 -0.068 0.000 0.966 162 D CA 1.631 55.611 54.000 -0.032 0.000 0.864 162 D CB 0.035 40.848 40.800 0.021 0.000 0.933 162 D HN 0.568 nan 8.370 nan 0.000 0.499 163 V N -1.765 118.080 119.914 -0.115 0.000 3.608 163 V HA 0.104 4.216 4.120 -0.013 0.000 0.269 163 V C 2.120 178.055 176.094 -0.266 0.000 1.245 163 V CA 0.196 62.404 62.300 -0.154 0.000 1.138 163 V CB -0.630 31.111 31.823 -0.136 0.000 0.841 163 V HN 0.035 nan 8.190 nan 0.000 0.451 164 L N 0.137 121.153 121.223 -0.345 0.000 2.127 164 L HA -0.129 4.203 4.340 -0.013 0.000 0.211 164 L C 2.458 179.173 176.870 -0.258 0.000 1.089 164 L CA 1.882 56.474 54.840 -0.414 0.000 0.757 164 L CB -0.813 40.956 42.059 -0.484 0.000 0.899 164 L HN 0.348 nan 8.230 nan 0.000 0.434 165 D N -0.155 120.138 120.400 -0.178 0.000 2.178 165 D HA -0.144 4.488 4.640 -0.013 0.000 0.201 165 D C 2.274 178.509 176.300 -0.109 0.000 0.980 165 D CA 1.780 55.708 54.000 -0.120 0.000 0.842 165 D CB 0.080 40.829 40.800 -0.085 0.000 0.948 165 D HN 0.415 nan 8.370 nan 0.000 0.472 166 S N 0.496 116.123 115.700 -0.121 0.000 2.522 166 S HA -0.043 4.419 4.470 -0.013 0.000 0.227 166 S C 1.537 176.070 174.600 -0.110 0.000 0.986 166 S CA -0.057 58.084 58.200 -0.099 0.000 0.929 166 S CB -0.429 62.719 63.200 -0.087 0.000 0.769 166 S HN 0.436 nan 8.310 nan 0.000 0.529 167 I N -2.270 118.211 120.570 -0.149 0.000 3.176 167 I HA 0.499 4.661 4.170 -0.013 0.000 0.339 167 I C 0.996 177.038 176.117 -0.124 0.000 1.505 167 I CA -0.771 60.446 61.300 -0.139 0.000 0.969 167 I CB 0.466 38.355 38.000 -0.185 0.000 1.636 167 I HN -0.042 nan 8.210 nan 0.000 0.523 168 K N 1.826 122.166 120.400 -0.099 0.000 2.103 168 K HA -0.068 4.244 4.320 -0.013 0.000 0.207 168 K C 0.826 177.399 176.600 -0.045 0.000 1.048 168 K CA 1.947 58.188 56.287 -0.077 0.000 0.930 168 K CB 0.064 32.529 32.500 -0.059 0.000 0.716 168 K HN 0.700 nan 8.250 nan 0.000 0.444 169 T N -1.472 113.062 114.554 -0.035 0.000 2.950 169 T HA 0.238 4.580 4.350 -0.013 0.000 0.288 169 T C -0.562 174.132 174.700 -0.010 0.000 1.035 169 T CA -1.093 61.000 62.100 -0.011 0.000 1.028 169 T CB 1.812 70.677 68.868 -0.006 0.000 1.109 169 T HN 0.097 nan 8.240 nan 0.000 0.514 170 K N 0.194 120.600 120.400 0.009 0.000 2.511 170 K HA 0.303 4.615 4.320 -0.013 0.000 0.280 170 K C 1.407 177.998 176.600 -0.015 0.000 1.008 170 K CA 1.308 57.597 56.287 0.003 0.000 1.050 170 K CB -0.655 31.857 32.500 0.020 0.000 0.889 170 K HN 1.109 nan 8.250 nan 0.000 0.484 171 G N 3.103 111.886 108.800 -0.027 0.000 2.234 171 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.235 171 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.235 171 G C -0.311 174.567 174.900 -0.037 0.000 0.997 171 G CA -0.187 44.895 45.100 -0.030 0.000 0.623 171 G HN 0.547 nan 8.290 nan 0.000 0.514 172 K N 1.545 121.920 120.400 -0.041 0.000 2.270 172 K HA 0.568 4.880 4.320 -0.013 0.000 0.276 172 K C 0.467 177.028 176.600 -0.066 0.000 1.023 172 K CA 0.668 56.924 56.287 -0.051 0.000 0.955 172 K CB 1.467 33.934 32.500 -0.056 0.000 0.975 172 K HN 0.824 nan 8.250 nan 0.000 0.471 173 S N -0.130 115.531 115.700 -0.065 0.000 2.595 173 S HA 0.860 5.322 4.470 -0.013 0.000 0.281 173 S C -1.185 173.372 174.600 -0.071 0.000 1.117 173 S CA -0.959 57.196 58.200 -0.076 0.000 0.873 173 S CB 2.237 65.400 63.200 -0.063 0.000 1.108 173 S HN 0.621 nan 8.310 nan 0.000 0.477 174 A N 1.096 123.869 122.820 -0.078 0.000 2.549 174 A HA 0.686 4.998 4.320 -0.013 0.000 0.297 174 A C -1.327 176.252 177.584 -0.009 0.000 1.061 174 A CA -0.847 51.161 52.037 -0.048 0.000 0.690 174 A CB 0.959 19.921 19.000 -0.064 0.000 1.287 174 A HN 0.808 nan 8.150 nan 0.000 0.402 175 D N 0.477 120.887 120.400 0.016 0.000 2.455 175 D HA 0.301 4.933 4.640 -0.013 0.000 0.241 175 D C -1.192 175.189 176.300 0.136 0.000 1.138 175 D CA 1.347 55.371 54.000 0.039 0.000 0.877 175 D CB 0.648 41.458 40.800 0.016 0.000 1.187 175 D HN 0.327 nan 8.370 nan 0.000 0.451 176 F N 1.891 121.779 119.950 -0.102 0.000 2.971 176 F HA 0.092 4.618 4.527 -0.002 0.000 0.373 176 F C -0.212 175.534 175.800 -0.090 0.000 1.288 176 F CA -0.577 57.358 58.000 -0.107 0.000 1.204 176 F CB 0.558 39.453 39.000 -0.175 0.000 1.852 176 F HN 0.104 nan 8.300 nan 0.000 0.624 177 T N -0.816 113.616 114.554 -0.204 0.000 2.944 177 T HA 0.391 4.733 4.350 -0.013 0.000 0.284 177 T C 0.321 174.894 174.700 -0.212 0.000 1.010 177 T CA -0.381 61.615 62.100 -0.174 0.000 1.025 177 T CB 1.370 70.185 68.868 -0.089 0.000 1.079 177 T HN 0.486 nan 8.240 nan 0.000 0.516 178 N N -1.118 117.513 118.700 -0.115 0.000 2.725 178 N HA -0.179 4.553 4.740 -0.013 0.000 0.249 178 N C -1.107 174.360 175.510 -0.072 0.000 1.103 178 N CA 0.490 53.495 53.050 -0.075 0.000 0.707 178 N CB -1.732 36.712 38.487 -0.072 0.000 1.043 178 N HN 0.640 nan 8.380 nan 0.000 0.553 179 F N 1.380 121.205 119.950 -0.209 0.000 2.410 179 F HA 0.355 4.879 4.527 -0.005 0.000 0.349 179 F C 0.150 176.019 175.800 0.116 0.000 1.117 179 F CA -1.146 56.783 58.000 -0.118 0.000 1.104 179 F CB 0.828 39.722 39.000 -0.177 0.000 1.122 179 F HN -0.045 nan 8.300 nan 0.000 0.483 180 D N 8.576 128.558 120.400 -0.696 0.000 2.396 180 D HA 0.241 4.873 4.640 -0.013 0.000 0.225 180 D C -1.730 174.248 176.300 -0.536 0.000 1.121 180 D CA -2.278 51.482 54.000 -0.400 0.000 0.853 180 D CB 1.689 42.335 40.800 -0.258 0.000 1.043 180 D HN 0.327 nan 8.370 nan 0.000 0.500 181 P HA -0.052 nan 4.420 nan 0.000 0.230 181 P C 0.984 178.319 177.300 0.057 0.000 1.158 181 P CA 0.293 63.419 63.100 0.043 0.000 0.769 181 P CB 0.446 32.144 31.700 -0.003 0.000 0.807 182 R N -0.172 120.366 120.500 0.064 0.000 2.237 182 R HA 0.011 4.344 4.340 -0.013 0.000 0.219 182 R C 2.348 178.659 176.300 0.018 0.000 1.080 182 R CA 1.123 57.275 56.100 0.087 0.000 0.995 182 R CB -0.814 29.524 30.300 0.062 0.000 0.875 182 R HN 0.232 nan 8.270 nan 0.000 0.462 183 G N 0.049 108.828 108.800 -0.035 0.000 2.848 183 G HA2 -0.052 3.900 3.960 -0.013 0.000 0.208 183 G HA3 -0.052 3.900 3.960 -0.013 0.000 0.208 183 G C 1.077 176.009 174.900 0.053 0.000 1.152 183 G CA 0.028 45.122 45.100 -0.009 0.000 0.789 183 G HN 0.171 nan 8.290 nan 0.000 0.531 184 L N -0.089 121.171 121.223 0.063 0.000 2.693 184 L HA 0.397 4.730 4.340 -0.013 0.000 0.235 184 L C 0.442 177.338 176.870 0.044 0.000 1.127 184 L CA -0.160 54.728 54.840 0.079 0.000 0.914 184 L CB 0.202 42.290 42.059 0.048 0.000 1.193 184 L HN 0.048 nan 8.230 nan 0.000 0.502 185 L N 1.795 123.037 121.223 0.032 0.000 2.350 185 L HA 0.357 4.689 4.340 -0.013 0.000 0.275 185 L C -1.816 175.053 176.870 -0.001 0.000 1.099 185 L CA -1.750 53.095 54.840 0.008 0.000 0.808 185 L CB 0.596 42.651 42.059 -0.007 0.000 1.149 185 L HN -0.137 nan 8.230 nan 0.000 0.442 186 P HA 0.057 nan 4.420 nan 0.000 0.277 186 P C 0.144 177.425 177.300 -0.032 0.000 1.271 186 P CA -0.471 62.618 63.100 -0.018 0.000 0.795 186 P CB 1.032 32.716 31.700 -0.027 0.000 1.101 187 E N 0.131 120.310 120.200 -0.034 0.000 2.047 187 E HA -0.092 4.250 4.350 -0.013 0.000 0.191 187 E C 0.585 177.152 176.600 -0.056 0.000 0.987 187 E CA 0.712 57.088 56.400 -0.040 0.000 0.799 187 E CB -0.088 29.590 29.700 -0.036 0.000 0.752 187 E HN 0.381 nan 8.360 nan 0.000 0.449 188 S N -0.670 114.986 115.700 -0.073 0.000 2.585 188 S HA 0.291 4.753 4.470 -0.013 0.000 0.277 188 S C 0.391 174.933 174.600 -0.096 0.000 1.241 188 S CA -0.706 57.436 58.200 -0.097 0.000 1.041 188 S CB 1.074 64.189 63.200 -0.141 0.000 0.987 188 S HN 0.330 nan 8.310 nan 0.000 0.512 189 L N 2.565 123.740 121.223 -0.081 0.000 2.910 189 L HA 0.325 4.657 4.340 -0.013 0.000 0.252 189 L C -0.228 176.651 176.870 0.015 0.000 1.195 189 L CA -0.321 54.496 54.840 -0.038 0.000 1.003 189 L CB 0.043 42.087 42.059 -0.025 0.000 1.328 189 L HN 0.532 nan 8.230 nan 0.000 0.540 190 D N 1.313 121.631 120.400 -0.137 0.000 2.443 190 D HA 0.203 4.835 4.640 -0.013 0.000 0.239 190 D C -0.461 175.710 176.300 -0.214 0.000 1.136 190 D CA 0.791 54.635 54.000 -0.259 0.000 0.879 190 D CB 0.720 41.126 40.800 -0.656 0.000 1.195 190 D HN 0.121 nan 8.370 nan 0.000 0.443 191 Y N -1.580 118.624 120.300 -0.160 0.000 2.638 191 Y HA 0.580 5.123 4.550 -0.012 0.000 0.335 191 Y C -1.329 174.517 175.900 -0.090 0.000 1.155 191 Y CA -1.475 56.524 58.100 -0.169 0.000 1.046 191 Y CB 0.891 39.319 38.460 -0.053 0.000 1.303 191 Y HN 0.233 nan 8.280 nan 0.000 0.460 192 W N 0.621 122.183 121.300 0.437 0.000 2.509 192 W HA 0.668 5.320 4.660 -0.014 0.000 0.351 192 W C -0.577 176.210 176.519 0.447 0.000 1.107 192 W CA -0.705 56.843 57.345 0.338 0.000 1.264 192 W CB 2.119 31.736 29.460 0.261 0.000 1.312 192 W HN 0.722 nan 8.180 nan 0.000 0.608 193 T N 1.484 116.402 114.554 0.607 0.000 2.923 193 T HA 0.612 4.955 4.350 -0.013 0.000 0.311 193 T C -1.830 173.141 174.700 0.451 0.000 1.183 193 T CA -0.279 62.097 62.100 0.460 0.000 1.020 193 T CB 1.323 70.401 68.868 0.349 0.000 1.165 193 T HN 0.343 nan 8.240 nan 0.000 0.482 194 Y N 1.668 122.111 120.300 0.238 0.000 2.641 194 Y HA 0.763 5.305 4.550 -0.014 0.000 0.333 194 Y C -3.278 172.760 175.900 0.230 0.000 1.174 194 Y CA -2.473 55.745 58.100 0.196 0.000 1.057 194 Y CB 0.636 39.196 38.460 0.166 0.000 1.322 194 Y HN 0.412 nan 8.280 nan 0.000 0.457 195 P HA 0.486 nan 4.420 nan 0.000 0.287 195 P C -0.451 176.915 177.300 0.109 0.000 1.281 195 P CA 0.448 63.578 63.100 0.050 0.000 0.781 195 P CB 1.870 33.636 31.700 0.112 0.000 0.903 196 G N 1.861 110.728 108.800 0.112 0.000 3.107 196 G HA2 0.658 4.611 3.960 -0.013 0.000 0.233 196 G HA3 0.658 4.611 3.960 -0.013 0.000 0.233 196 G C -0.931 174.149 174.900 0.300 0.000 1.168 196 G CA -0.410 44.881 45.100 0.319 0.000 0.801 196 G HN 0.640 nan 8.290 nan 0.000 0.605 197 S N -1.537 114.424 115.700 0.434 0.000 2.732 197 S HA 0.736 5.198 4.470 -0.013 0.000 0.293 197 S C -0.905 173.924 174.600 0.381 0.000 1.159 197 S CA -0.743 57.628 58.200 0.285 0.000 0.847 197 S CB 1.237 64.551 63.200 0.189 0.000 1.169 197 S HN 0.582 nan 8.310 nan 0.000 0.501 198 L N 1.768 123.112 121.223 0.202 0.000 2.331 198 L HA 0.370 4.702 4.340 -0.013 0.000 0.278 198 L C 1.522 178.509 176.870 0.195 0.000 1.106 198 L CA -0.263 54.704 54.840 0.211 0.000 0.824 198 L CB 1.064 43.177 42.059 0.090 0.000 1.142 198 L HN 1.057 nan 8.230 nan 0.000 0.443 199 T N -3.014 111.720 114.554 0.300 0.000 3.144 199 T HA 0.078 4.421 4.350 -0.013 0.000 0.249 199 T C 0.568 175.403 174.700 0.226 0.000 1.089 199 T CA 0.115 62.385 62.100 0.283 0.000 0.989 199 T CB -0.441 68.624 68.868 0.329 0.000 0.992 199 T HN 0.700 nan 8.240 nan 0.000 0.540 200 T N -1.334 113.201 114.554 -0.031 0.000 2.916 200 T HA 0.606 4.948 4.350 -0.013 0.000 0.292 200 T C -3.403 170.739 174.700 -0.929 0.000 1.055 200 T CA -2.569 59.171 62.100 -0.599 0.000 1.009 200 T CB 1.527 70.061 68.868 -0.558 0.000 1.118 200 T HN -0.256 nan 8.240 nan 0.000 0.497 201 P HA 0.072 nan 4.420 nan 0.000 0.259 201 P C -1.991 174.686 177.300 -1.038 0.000 1.155 201 P CA -0.490 61.509 63.100 -1.835 0.000 0.759 201 P CB -0.109 29.839 31.700 -2.920 0.000 0.753 202 P HA 0.240 nan 4.420 nan 0.000 0.270 202 P C 0.047 177.115 177.300 -0.388 0.000 1.754 202 P CA -0.302 62.362 63.100 -0.727 0.000 1.202 202 P CB 0.026 31.588 31.700 -0.231 0.000 1.592 203 L N -1.968 119.031 121.223 -0.374 0.000 3.970 203 L HA -0.232 4.100 4.340 -0.013 0.000 0.425 203 L C 0.340 177.183 176.870 -0.044 0.000 1.162 203 L CA 0.317 55.062 54.840 -0.157 0.000 0.968 203 L CB -2.024 39.962 42.059 -0.122 0.000 1.896 203 L HN 0.177 nan 8.230 nan 0.000 1.006 204 L N 0.806 121.995 121.223 -0.056 0.000 2.490 204 L HA 0.003 4.335 4.340 -0.013 0.000 0.274 204 L C 1.253 178.128 176.870 0.008 0.000 1.201 204 L CA 0.430 55.254 54.840 -0.028 0.000 0.869 204 L CB 0.170 42.190 42.059 -0.063 0.000 1.123 204 L HN 0.165 nan 8.230 nan 0.000 0.484 205 E N 2.656 122.867 120.200 0.019 0.000 2.122 205 E HA 0.085 4.427 4.350 -0.013 0.000 0.288 205 E C 0.191 176.800 176.600 0.014 0.000 1.260 205 E CA -0.239 56.188 56.400 0.045 0.000 1.344 205 E CB 0.077 29.812 29.700 0.058 0.000 1.337 205 E HN 0.721 nan 8.360 nan 0.000 0.484 206 C N -1.332 117.962 119.300 -0.009 0.000 3.255 206 C HA 0.404 4.856 4.460 -0.013 0.000 0.282 206 C C 0.444 175.412 174.990 -0.038 0.000 1.441 206 C CA -0.643 58.352 59.018 -0.037 0.000 1.785 206 C CB -0.978 26.709 27.740 -0.090 0.000 2.583 206 C HN 0.157 nan 8.230 nan 0.000 0.615 207 V N 2.174 122.053 119.914 -0.058 0.000 2.417 207 V HA 0.429 4.541 4.120 -0.013 0.000 0.291 207 V C 0.145 176.114 176.094 -0.209 0.000 1.024 207 V CA 0.397 62.577 62.300 -0.200 0.000 0.861 207 V CB 1.713 33.307 31.823 -0.381 0.000 0.985 207 V HN 0.455 nan 8.190 nan 0.000 0.436 208 T N 4.853 119.259 114.554 -0.246 0.000 2.728 208 T HA 0.290 4.632 4.350 -0.013 0.000 0.296 208 T C -0.542 173.938 174.700 -0.367 0.000 0.940 208 T CA 0.039 61.992 62.100 -0.244 0.000 1.013 208 T CB 0.118 68.863 68.868 -0.205 0.000 0.912 208 T HN 0.570 nan 8.240 nan 0.000 0.484 209 W N 3.618 124.710 121.300 -0.346 0.000 2.351 209 W HA 0.573 5.223 4.660 -0.017 0.000 0.311 209 W C -0.017 176.381 176.519 -0.202 0.000 1.168 209 W CA -0.784 56.362 57.345 -0.330 0.000 1.200 209 W CB 0.681 29.799 29.460 -0.571 0.000 1.221 209 W HN 0.464 nan 8.180 nan 0.000 0.519 210 I N 5.076 125.697 120.570 0.085 0.000 2.537 210 I HA 0.154 4.316 4.170 -0.013 0.000 0.276 210 I C -0.749 175.422 176.117 0.091 0.000 1.063 210 I CA -0.754 60.548 61.300 0.004 0.000 1.144 210 I CB 0.577 38.403 38.000 -0.290 0.000 1.252 210 I HN -0.065 nan 8.210 nan 0.000 0.480 211 V N 6.499 126.547 119.914 0.223 0.000 2.364 211 V HA 0.322 4.434 4.120 -0.013 0.000 0.272 211 V C 0.511 176.725 176.094 0.200 0.000 1.036 211 V CA -0.513 61.880 62.300 0.154 0.000 0.880 211 V CB 1.347 33.261 31.823 0.152 0.000 0.991 211 V HN 0.478 nan 8.190 nan 0.000 0.460 212 L N 4.533 125.778 121.223 0.037 0.000 2.426 212 L HA 0.249 4.581 4.340 -0.013 0.000 0.271 212 L C 1.670 178.541 176.870 0.001 0.000 1.169 212 L CA -0.008 54.827 54.840 -0.008 0.000 0.836 212 L CB 0.479 42.511 42.059 -0.046 0.000 1.112 212 L HN 0.701 nan 8.230 nan 0.000 0.465 213 K N 2.241 122.489 120.400 -0.253 0.000 2.103 213 K HA -0.066 4.246 4.320 -0.013 0.000 0.204 213 K C 0.665 177.241 176.600 -0.039 0.000 1.052 213 K CA 0.854 56.944 56.287 -0.327 0.000 0.945 213 K CB 0.263 32.238 32.500 -0.875 0.000 0.722 213 K HN 0.616 nan 8.250 nan 0.000 0.443 214 E N 1.959 122.102 120.200 -0.095 0.000 2.194 214 E HA 0.170 4.512 4.350 -0.013 0.000 0.284 214 E C -2.419 174.188 176.600 0.010 0.000 1.035 214 E CA -2.619 53.757 56.400 -0.039 0.000 0.836 214 E CB 1.139 30.790 29.700 -0.081 0.000 1.070 214 E HN 0.082 nan 8.360 nan 0.000 0.401 215 P HA 0.140 nan 4.420 nan 0.000 0.274 215 P C -0.726 176.587 177.300 0.021 0.000 1.246 215 P CA -0.118 62.980 63.100 -0.002 0.000 0.795 215 P CB 0.485 32.145 31.700 -0.067 0.000 1.006 216 I N -2.638 117.954 120.570 0.037 0.000 2.474 216 I HA 0.546 4.708 4.170 -0.013 0.000 0.294 216 I C -0.471 175.681 176.117 0.060 0.000 1.005 216 I CA -0.484 60.845 61.300 0.048 0.000 1.113 216 I CB 2.124 40.159 38.000 0.058 0.000 1.289 216 I HN -0.016 nan 8.210 nan 0.000 0.436 217 S N 4.906 120.635 115.700 0.049 0.000 2.537 217 S HA 0.673 5.135 4.470 -0.013 0.000 0.275 217 S C -0.098 174.520 174.600 0.029 0.000 1.272 217 S CA -0.621 57.605 58.200 0.043 0.000 1.050 217 S CB 1.482 64.704 63.200 0.035 0.000 0.961 217 S HN 0.676 nan 8.310 nan 0.000 0.496 218 V N 0.623 120.541 119.914 0.007 0.000 3.040 218 V HA 0.876 4.988 4.120 -0.013 0.000 0.312 218 V C -0.006 176.060 176.094 -0.047 0.000 1.115 218 V CA -1.159 61.122 62.300 -0.032 0.000 0.998 218 V CB 1.641 33.407 31.823 -0.095 0.000 1.042 218 V HN 0.834 nan 8.190 nan 0.000 0.433 219 S N 1.244 116.909 115.700 -0.060 0.000 2.632 219 S HA 0.331 4.793 4.470 -0.013 0.000 0.271 219 S C 1.369 175.919 174.600 -0.083 0.000 1.260 219 S CA 0.136 58.303 58.200 -0.054 0.000 1.010 219 S CB 1.232 64.408 63.200 -0.039 0.000 0.965 219 S HN 1.865 nan 8.310 nan 0.000 0.534 220 S N 1.182 116.846 115.700 -0.060 0.000 2.383 220 S HA -0.204 4.258 4.470 -0.013 0.000 0.229 220 S C 1.350 175.900 174.600 -0.083 0.000 1.030 220 S CA 1.397 59.558 58.200 -0.065 0.000 1.002 220 S CB -0.894 62.284 63.200 -0.037 0.000 0.829 220 S HN 0.819 nan 8.310 nan 0.000 0.467 221 E N 1.715 121.874 120.200 -0.068 0.000 2.110 221 E HA -0.117 4.225 4.350 -0.013 0.000 0.193 221 E C 2.419 178.960 176.600 -0.098 0.000 0.988 221 E CA 1.479 57.840 56.400 -0.065 0.000 0.804 221 E CB -0.340 29.334 29.700 -0.043 0.000 0.745 221 E HN 0.693 nan 8.360 nan 0.000 0.458 222 Q N -0.010 119.712 119.800 -0.130 0.000 2.046 222 Q HA -0.104 4.228 4.340 -0.013 0.000 0.200 222 Q C 2.293 178.069 176.000 -0.374 0.000 0.975 222 Q CA 1.486 57.175 55.803 -0.190 0.000 0.836 222 Q CB -0.009 28.619 28.738 -0.183 0.000 0.896 222 Q HN 0.197 nan 8.270 nan 0.000 0.428 223 V N 1.105 120.759 119.914 -0.433 0.000 2.427 223 V HA -0.218 3.894 4.120 -0.013 0.000 0.248 223 V C 2.196 178.092 176.094 -0.330 0.000 1.051 223 V CA 1.050 62.993 62.300 -0.595 0.000 1.048 223 V CB -0.482 31.123 31.823 -0.363 0.000 0.666 223 V HN 0.376 nan 8.190 nan 0.000 0.456 224 L N 0.212 121.332 121.223 -0.172 0.000 2.079 224 L HA -0.164 4.168 4.340 -0.013 0.000 0.210 224 L C 2.436 179.272 176.870 -0.056 0.000 1.081 224 L CA 1.959 56.752 54.840 -0.077 0.000 0.752 224 L CB -1.065 40.965 42.059 -0.050 0.000 0.896 224 L HN 0.420 nan 8.230 nan 0.000 0.433 225 K N -1.476 118.884 120.400 -0.066 0.000 2.211 225 K HA -0.144 4.168 4.320 -0.013 0.000 0.203 225 K C 2.004 178.597 176.600 -0.011 0.000 1.050 225 K CA 0.770 57.036 56.287 -0.034 0.000 0.945 225 K CB -0.097 32.382 32.500 -0.036 0.000 0.732 225 K HN 0.096 nan 8.250 nan 0.000 0.451 226 F N 1.600 121.303 119.950 -0.413 0.000 2.186 226 F HA -0.075 4.452 4.527 0.000 0.000 0.299 226 F C 1.953 177.524 175.800 -0.382 0.000 1.090 226 F CA 1.097 58.674 58.000 -0.705 0.000 1.307 226 F CB -0.371 37.807 39.000 -1.370 0.000 1.019 226 F HN -0.093 nan 8.300 nan 0.000 0.489 227 R N 0.087 120.608 120.500 0.036 0.000 2.339 227 R HA -0.054 4.278 4.340 -0.013 0.000 0.199 227 R C 1.524 177.895 176.300 0.118 0.000 1.018 227 R CA 0.479 56.704 56.100 0.208 0.000 1.036 227 R CB -0.206 30.200 30.300 0.176 0.000 0.899 227 R HN 0.263 nan 8.270 nan 0.000 0.473 228 K N 0.226 120.652 120.400 0.043 0.000 2.393 228 K HA 0.142 4.454 4.320 -0.013 0.000 0.193 228 K C 0.357 176.955 176.600 -0.004 0.000 1.026 228 K CA 0.026 56.320 56.287 0.011 0.000 1.064 228 K CB 0.364 32.853 32.500 -0.019 0.000 0.833 228 K HN 0.085 nan 8.250 nan 0.000 0.521 229 L N 1.256 122.484 121.223 0.008 0.000 2.472 229 L HA 0.051 4.383 4.340 -0.013 0.000 0.260 229 L C 0.077 176.927 176.870 -0.034 0.000 1.209 229 L CA 0.046 54.880 54.840 -0.009 0.000 0.817 229 L CB 0.324 42.414 42.059 0.051 0.000 1.106 229 L HN 0.127 nan 8.230 nan 0.000 0.479 230 N N -0.416 118.259 118.700 -0.042 0.000 2.269 230 N HA 0.268 5.000 4.740 -0.013 0.000 0.304 230 N C -0.076 175.431 175.510 -0.005 0.000 1.072 230 N CA -0.700 52.329 53.050 -0.035 0.000 0.802 230 N CB 1.724 40.221 38.487 0.016 0.000 1.348 230 N HN 0.355 nan 8.380 nan 0.000 0.484 231 F N 0.616 120.602 119.950 0.060 0.000 2.234 231 F HA -0.037 4.461 4.527 -0.048 0.000 0.296 231 F C 1.658 177.464 175.800 0.011 0.000 1.089 231 F CA 0.334 58.359 58.000 0.042 0.000 1.343 231 F CB -0.237 38.793 39.000 0.051 0.000 1.040 231 F HN 0.504 nan 8.300 nan 0.000 0.498 232 N N 0.791 119.618 118.700 0.211 0.000 2.399 232 N HA 0.160 4.892 4.740 -0.013 0.000 0.250 232 N C 0.404 175.951 175.510 0.061 0.000 1.272 232 N CA 0.335 53.450 53.050 0.107 0.000 0.928 232 N CB 0.705 39.244 38.487 0.087 0.000 1.158 232 N HN 0.104 nan 8.380 nan 0.000 0.463 233 G N -0.733 108.088 108.800 0.035 0.000 2.504 233 G HA2 0.164 4.116 3.960 -0.013 0.000 0.288 233 G HA3 0.164 4.116 3.960 -0.013 0.000 0.288 233 G C -0.411 174.497 174.900 0.014 0.000 1.182 233 G CA -0.607 44.503 45.100 0.017 0.000 0.894 233 G HN 0.780 nan 8.290 nan 0.000 0.521 234 E N -0.678 119.524 120.200 0.004 0.000 2.442 234 E HA 0.325 4.667 4.350 -0.013 0.000 0.262 234 E C 1.390 177.993 176.600 0.004 0.000 1.004 234 E CA 0.933 57.335 56.400 0.002 0.000 0.928 234 E CB 0.071 29.768 29.700 -0.005 0.000 0.937 234 E HN 1.117 nan 8.360 nan 0.000 0.446 235 G N 3.204 112.008 108.800 0.005 0.000 2.199 235 G HA2 -0.296 3.656 3.960 -0.013 0.000 0.254 235 G HA3 -0.296 3.656 3.960 -0.013 0.000 0.254 235 G C 0.037 174.943 174.900 0.010 0.000 0.982 235 G CA 0.478 45.581 45.100 0.006 0.000 0.632 235 G HN 0.593 nan 8.290 nan 0.000 0.529 236 E N 0.639 120.848 120.200 0.014 0.000 2.239 236 E HA 0.507 4.849 4.350 -0.013 0.000 0.261 236 E C -2.416 174.198 176.600 0.025 0.000 1.016 236 E CA -2.117 54.294 56.400 0.019 0.000 0.882 236 E CB 0.981 30.694 29.700 0.021 0.000 1.190 236 E HN 0.083 nan 8.360 nan 0.000 0.415 237 P HA -0.054 nan 4.420 nan 0.000 0.264 237 P C -0.924 176.404 177.300 0.047 0.000 1.193 237 P CA 0.276 63.396 63.100 0.034 0.000 0.763 237 P CB 0.353 32.073 31.700 0.033 0.000 0.810 238 E N 3.140 123.367 120.200 0.046 0.000 2.351 238 E HA 0.007 4.350 4.350 -0.013 0.000 0.266 238 E C -0.619 176.029 176.600 0.080 0.000 1.031 238 E CA -0.034 56.399 56.400 0.056 0.000 0.911 238 E CB 0.248 29.973 29.700 0.042 0.000 0.986 238 E HN 0.376 nan 8.360 nan 0.000 0.446 239 E N 4.921 125.190 120.200 0.115 0.000 2.191 239 E HA 0.256 4.598 4.350 -0.013 0.000 0.263 239 E C -0.524 176.164 176.600 0.147 0.000 0.881 239 E CA -0.646 55.855 56.400 0.167 0.000 0.757 239 E CB 1.499 31.349 29.700 0.249 0.000 1.147 239 E HN 0.483 nan 8.360 nan 0.000 0.414 240 L N 2.992 124.272 121.223 0.096 0.000 2.490 240 L HA 0.126 4.459 4.340 -0.013 0.000 0.274 240 L C 0.565 177.313 176.870 -0.202 0.000 1.201 240 L CA 0.184 55.026 54.840 0.004 0.000 0.869 240 L CB 0.243 42.335 42.059 0.054 0.000 1.123 240 L HN 0.564 nan 8.230 nan 0.000 0.484 241 M N 6.115 125.457 119.600 -0.431 0.000 2.557 241 M HA 0.342 4.814 4.480 -0.013 0.000 0.328 241 M C -0.789 175.301 176.300 -0.350 0.000 1.423 241 M CA -0.340 54.325 55.300 -1.058 0.000 1.418 241 M CB -0.068 32.133 32.600 -0.666 0.000 1.381 241 M HN 0.463 nan 8.290 nan 0.000 0.467 242 V N 0.945 120.691 119.914 -0.279 0.000 3.114 242 V HA 0.569 4.681 4.120 -0.013 0.000 0.308 242 V C -0.437 175.636 176.094 -0.034 0.000 1.168 242 V CA -0.945 61.328 62.300 -0.045 0.000 1.015 242 V CB 1.944 33.866 31.823 0.166 0.000 1.050 242 V HN 0.745 nan 8.190 nan 0.000 0.433 243 D N 2.252 122.655 120.400 0.005 0.000 2.699 243 D HA -0.151 4.481 4.640 -0.013 0.000 0.239 243 D C 0.226 176.304 176.300 -0.370 0.000 1.136 243 D CA 1.361 55.402 54.000 0.068 0.000 0.668 243 D CB -0.891 39.953 40.800 0.073 0.000 1.060 243 D HN 1.065 nan 8.370 nan 0.000 0.429 244 N N 0.337 118.733 118.700 -0.506 0.000 2.758 244 N HA 0.063 4.796 4.740 -0.013 0.000 0.293 244 N C -0.074 175.100 175.510 -0.559 0.000 1.273 244 N CA -0.572 51.747 53.050 -1.218 0.000 1.022 244 N CB -0.405 37.585 38.487 -0.829 0.000 1.334 244 N HN 0.432 nan 8.380 nan 0.000 0.519 245 W N -0.494 120.645 121.300 -0.269 0.000 2.761 245 W HA 0.555 5.206 4.660 -0.014 0.000 0.340 245 W C -0.476 176.188 176.519 0.241 0.000 1.072 245 W CA -1.091 56.303 57.345 0.082 0.000 1.215 245 W CB 0.748 30.247 29.460 0.064 0.000 1.420 245 W HN -0.135 nan 8.180 nan 0.000 0.519 246 R N 2.824 123.581 120.500 0.429 0.000 2.428 246 R HA 0.457 4.789 4.340 -0.013 0.000 0.294 246 R C -2.307 174.152 176.300 0.265 0.000 1.000 246 R CA -1.467 54.760 56.100 0.211 0.000 0.960 246 R CB 1.344 31.776 30.300 0.220 0.000 1.076 246 R HN 0.103 nan 8.270 nan 0.000 0.475 247 P HA 0.060 nan 4.420 nan 0.000 0.272 247 P C -1.150 176.204 177.300 0.090 0.000 1.240 247 P CA -0.195 63.035 63.100 0.216 0.000 0.791 247 P CB 0.734 32.481 31.700 0.078 0.000 0.978 248 A N 2.081 124.940 122.820 0.065 0.000 2.498 248 A HA 0.151 4.463 4.320 -0.013 0.000 0.239 248 A C 0.185 177.752 177.584 -0.029 0.000 1.068 248 A CA 0.237 52.262 52.037 -0.021 0.000 0.766 248 A CB -0.348 18.631 19.000 -0.034 0.000 1.003 248 A HN 0.407 nan 8.150 nan 0.000 0.497 249 Q N 0.753 120.525 119.800 -0.047 0.000 2.241 249 Q HA 0.473 4.805 4.340 -0.013 0.000 0.262 249 Q C -2.526 173.452 176.000 -0.038 0.000 1.014 249 Q CA -2.076 53.709 55.803 -0.030 0.000 0.885 249 Q CB 0.223 28.958 28.738 -0.005 0.000 1.311 249 Q HN 0.474 nan 8.270 nan 0.000 0.461 250 P HA -0.013 nan 4.420 nan 0.000 0.267 250 P C 0.502 177.788 177.300 -0.023 0.000 1.205 250 P CA -0.102 62.982 63.100 -0.026 0.000 0.765 250 P CB 0.474 32.165 31.700 -0.016 0.000 0.828 251 L N 3.594 124.793 121.223 -0.040 0.000 2.141 251 L HA -0.103 4.230 4.340 -0.013 0.000 0.209 251 L C 0.951 177.821 176.870 0.001 0.000 1.094 251 L CA 1.616 56.431 54.840 -0.042 0.000 0.763 251 L CB -0.651 41.365 42.059 -0.071 0.000 0.908 251 L HN 0.314 nan 8.230 nan 0.000 0.437 252 K N -0.637 119.763 120.400 0.001 0.000 1.987 252 K HA -0.319 3.994 4.320 -0.013 0.000 0.206 252 K C 0.378 176.989 176.600 0.019 0.000 1.587 252 K CA 1.776 58.071 56.287 0.013 0.000 0.589 252 K CB -1.710 30.806 32.500 0.027 0.000 0.682 252 K HN 0.330 nan 8.250 nan 0.000 0.876 253 N N 2.437 121.156 118.700 0.031 0.000 3.111 253 N HA 0.106 4.838 4.740 -0.013 0.000 0.302 253 N C -0.397 175.143 175.510 0.050 0.000 1.317 253 N CA 0.244 53.314 53.050 0.034 0.000 1.151 253 N CB 0.088 38.595 38.487 0.033 0.000 1.456 253 N HN 0.150 nan 8.380 nan 0.000 0.547 254 R N 0.068 120.599 120.500 0.052 0.000 2.807 254 R HA 0.410 4.742 4.340 -0.013 0.000 0.276 254 R C -0.596 175.740 176.300 0.060 0.000 0.979 254 R CA -0.811 55.337 56.100 0.079 0.000 0.928 254 R CB 1.774 32.149 30.300 0.124 0.000 1.191 254 R HN 0.165 nan 8.270 nan 0.000 0.471 255 Q N 2.274 122.124 119.800 0.084 0.000 2.333 255 Q HA 0.425 4.757 4.340 -0.013 0.000 0.267 255 Q C -0.534 175.531 176.000 0.109 0.000 1.012 255 Q CA -0.563 55.282 55.803 0.069 0.000 0.824 255 Q CB 2.740 31.515 28.738 0.062 0.000 1.290 255 Q HN 0.490 nan 8.270 nan 0.000 0.449 256 I N 2.422 123.037 120.570 0.075 0.000 2.331 256 I HA 0.269 4.431 4.170 -0.013 0.000 0.292 256 I C 0.097 176.301 176.117 0.144 0.000 0.998 256 I CA -0.358 61.018 61.300 0.126 0.000 1.267 256 I CB 0.865 38.867 38.000 0.004 0.000 1.386 256 I HN 0.248 nan 8.210 nan 0.000 0.476 257 K N 5.016 125.540 120.400 0.207 0.000 2.156 257 K HA 0.803 5.115 4.320 -0.013 0.000 0.254 257 K C -0.724 176.001 176.600 0.210 0.000 0.950 257 K CA -0.696 55.682 56.287 0.153 0.000 0.849 257 K CB 2.244 34.805 32.500 0.103 0.000 1.100 257 K HN 0.655 nan 8.250 nan 0.000 0.434 258 A N 0.627 123.493 122.820 0.077 0.000 2.350 258 A HA 0.316 4.628 4.320 -0.013 0.000 0.324 258 A C 0.548 177.992 177.584 -0.232 0.000 1.118 258 A CA -0.671 51.310 52.037 -0.095 0.000 0.783 258 A CB 1.098 19.909 19.000 -0.315 0.000 1.236 258 A HN 0.766 nan 8.150 nan 0.000 0.457 259 S N 0.487 115.962 115.700 -0.375 0.000 2.593 259 S HA 0.344 4.806 4.470 -0.013 0.000 0.217 259 S C 0.111 174.777 174.600 0.110 0.000 0.966 259 S CA 0.240 58.237 58.200 -0.339 0.000 0.914 259 S CB -0.788 61.841 63.200 -0.951 0.000 0.776 259 S HN 1.191 nan 8.310 nan 0.000 0.523 260 F N 0.453 120.405 119.950 0.003 0.000 2.629 260 F HA 0.875 5.394 4.527 -0.013 0.000 0.316 260 F C -0.751 174.997 175.800 -0.086 0.000 1.081 260 F CA -1.562 56.424 58.000 -0.023 0.000 0.954 260 F CB 1.123 40.024 39.000 -0.165 0.000 1.337 260 F HN 0.069 nan 8.300 nan 0.000 0.474 261 K N 0.000 120.200 120.400 -0.334 0.000 2.780 261 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 261 K CA 0.000 56.028 56.287 -0.432 0.000 0.838 261 K CB 0.000 32.026 32.500 -0.789 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543