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 1cam_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLATPP 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 0.000 175.400 175.328 0.120 0.000 0.993 3 H CA 0.000 56.053 56.048 0.009 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 4 H N 1.737 120.776 119.070 -0.053 0.000 2.629 4 H HA 0.093 4.627 4.556 -0.037 0.000 0.357 4 H C -0.108 175.236 175.328 0.027 0.000 1.121 4 H CA 0.060 56.085 56.048 -0.038 0.000 1.406 4 H CB 0.076 29.790 29.762 -0.079 0.000 1.456 4 H HN 0.463 nan 8.280 nan 0.000 0.579 5 W N 2.885 124.193 121.300 0.012 0.000 2.148 5 W HA 0.451 5.112 4.660 0.002 0.000 0.347 5 W C -0.345 176.104 176.519 -0.118 0.000 1.288 5 W CA -0.090 57.180 57.345 -0.126 0.000 1.252 5 W CB -0.088 29.011 29.460 -0.602 0.000 1.156 5 W HN 0.640 nan 8.180 nan 0.000 0.580 6 G N 1.445 110.348 108.800 0.171 0.000 2.604 6 G HA2 0.347 4.286 3.960 -0.036 0.000 0.242 6 G HA3 0.347 4.286 3.960 -0.036 0.000 0.242 6 G C -1.761 173.075 174.900 -0.106 0.000 1.208 6 G CA -0.681 44.318 45.100 -0.169 0.000 0.912 6 G HN 0.465 nan 8.290 nan 0.000 0.502 7 Y N 0.838 121.134 120.300 -0.007 0.000 2.641 7 Y HA 0.453 4.974 4.550 -0.049 0.000 0.248 7 Y C 1.610 177.450 175.900 -0.099 0.000 1.170 7 Y CA -0.186 57.908 58.100 -0.011 0.000 1.201 7 Y CB 0.955 39.407 38.460 -0.014 0.000 1.232 7 Y HN 0.667 nan 8.280 nan 0.000 0.537 8 G N 0.165 108.955 108.800 -0.017 0.000 2.588 8 G HA2 0.102 4.040 3.960 -0.036 0.000 0.278 8 G HA3 0.102 4.040 3.960 -0.036 0.000 0.278 8 G C 0.912 175.795 174.900 -0.029 0.000 1.307 8 G CA -0.256 44.832 45.100 -0.020 0.000 1.016 8 G HN 0.100 nan 8.290 nan 0.000 0.503 9 K N -1.038 119.315 120.400 -0.078 0.000 2.097 9 K HA -0.074 4.224 4.320 -0.036 0.000 0.206 9 K C 1.985 178.402 176.600 -0.304 0.000 1.049 9 K CA 1.715 57.878 56.287 -0.207 0.000 0.933 9 K CB -0.389 31.907 32.500 -0.340 0.000 0.717 9 K HN 0.647 nan 8.250 nan 0.000 0.442 10 H N -1.245 117.793 119.070 -0.052 0.000 2.553 10 H HA 0.151 4.684 4.556 -0.038 0.000 0.265 10 H C 0.132 175.168 175.328 -0.486 0.000 0.964 10 H CA 0.736 56.644 56.048 -0.234 0.000 1.156 10 H CB 0.295 29.978 29.762 -0.131 0.000 1.411 10 H HN 0.368 nan 8.280 nan 0.000 0.558 11 N N -0.622 118.009 118.700 -0.115 0.000 2.217 11 N HA 0.088 4.806 4.740 -0.036 0.000 0.239 11 N C 0.565 176.241 175.510 0.276 0.000 1.330 11 N CA 0.150 53.227 53.050 0.046 0.000 0.838 11 N CB -0.111 38.442 38.487 0.109 0.000 1.287 11 N HN 0.127 nan 8.380 nan 0.000 0.498 12 G N 1.308 110.212 108.800 0.173 0.000 2.653 12 G HA2 0.292 4.231 3.960 -0.036 0.000 0.265 12 G HA3 0.292 4.231 3.960 -0.036 0.000 0.265 12 G C -1.480 173.151 174.900 -0.448 0.000 1.237 12 G CA -1.050 44.046 45.100 -0.006 0.000 0.946 12 G HN -0.071 nan 8.290 nan 0.000 0.522 13 P HA -0.113 nan 4.420 nan 0.000 0.217 13 P C 1.534 178.340 177.300 -0.824 0.000 1.148 13 P CA 1.016 63.095 63.100 -1.703 0.000 0.834 13 P CB 0.263 31.259 31.700 -1.173 0.000 0.783 14 E N -1.931 118.009 120.200 -0.434 0.000 2.478 14 E HA -0.135 4.194 4.350 -0.036 0.000 0.198 14 E C 1.538 178.031 176.600 -0.177 0.000 1.046 14 E CA 0.843 57.078 56.400 -0.274 0.000 0.870 14 E CB -0.602 28.925 29.700 -0.288 0.000 0.818 14 E HN 0.513 nan 8.360 nan 0.000 0.527 15 H N -2.122 116.954 119.070 0.009 0.000 2.654 15 H HA 0.006 4.542 4.556 -0.035 0.000 0.264 15 H C 1.241 176.695 175.328 0.210 0.000 0.954 15 H CA 0.035 56.159 56.048 0.127 0.000 1.199 15 H CB 0.157 30.006 29.762 0.144 0.000 1.446 15 H HN 0.212 nan 8.280 nan 0.000 0.516 16 W N 1.914 123.329 121.300 0.192 0.000 2.325 16 W HA -0.187 4.452 4.660 -0.035 0.000 0.299 16 W C 2.428 179.037 176.519 0.148 0.000 1.215 16 W CA 1.510 58.959 57.345 0.173 0.000 1.244 16 W CB -1.396 28.106 29.460 0.070 0.000 1.140 16 W HN 0.588 nan 8.180 nan 0.000 0.523 17 H N -0.761 118.494 119.070 0.308 0.000 2.489 17 H HA -0.046 4.489 4.556 -0.035 0.000 0.295 17 H C 1.824 177.228 175.328 0.127 0.000 1.082 17 H CA 1.869 58.030 56.048 0.189 0.000 1.295 17 H CB -0.651 29.173 29.762 0.103 0.000 1.380 17 H HN 0.055 nan 8.280 nan 0.000 0.548 18 K N 0.083 120.171 120.400 -0.520 0.000 2.097 18 K HA -0.097 4.201 4.320 -0.036 0.000 0.205 18 K C 1.198 177.681 176.600 -0.195 0.000 1.050 18 K CA 1.434 57.517 56.287 -0.340 0.000 0.938 18 K CB 0.178 32.512 32.500 -0.277 0.000 0.718 18 K HN 0.420 nan 8.250 nan 0.000 0.442 19 D N -0.787 119.490 120.400 -0.205 0.000 2.327 19 D HA 0.033 4.651 4.640 -0.036 0.000 0.205 19 D C -0.329 175.465 176.300 -0.843 0.000 0.989 19 D CA 0.688 54.376 54.000 -0.520 0.000 0.873 19 D CB 0.485 40.928 40.800 -0.595 0.000 0.955 19 D HN 0.032 nan 8.370 nan 0.000 0.515 20 F N 0.525 120.482 119.950 0.012 0.000 2.686 20 F HA 0.287 4.792 4.527 -0.038 0.000 0.365 20 F C -1.792 174.037 175.800 0.049 0.000 1.196 20 F CA -2.002 55.997 58.000 -0.002 0.000 1.198 20 F CB 1.766 40.719 39.000 -0.079 0.000 1.454 20 F HN -0.242 nan 8.300 nan 0.000 0.539 21 P HA -0.181 nan 4.420 nan 0.000 0.219 21 P C 1.960 179.344 177.300 0.140 0.000 1.146 21 P CA 1.261 64.442 63.100 0.135 0.000 0.808 21 P CB 0.567 32.313 31.700 0.077 0.000 0.779 22 I N -0.780 119.874 120.570 0.139 0.000 2.850 22 I HA -0.194 3.955 4.170 -0.036 0.000 0.266 22 I C 1.906 178.095 176.117 0.119 0.000 1.257 22 I CA 0.578 61.943 61.300 0.108 0.000 1.465 22 I CB -0.209 37.842 38.000 0.086 0.000 1.091 22 I HN -0.113 nan 8.210 nan 0.000 0.467 23 A N 0.361 123.283 122.820 0.170 0.000 2.076 23 A HA -0.203 4.095 4.320 -0.036 0.000 0.220 23 A C 1.959 179.612 177.584 0.114 0.000 1.160 23 A CA 1.376 53.517 52.037 0.174 0.000 0.653 23 A CB -0.315 18.850 19.000 0.274 0.000 0.801 23 A HN 0.437 nan 8.150 nan 0.000 0.455 24 K N 0.031 120.488 120.400 0.095 0.000 2.493 24 K HA 0.203 4.501 4.320 -0.036 0.000 0.207 24 K C 0.867 177.492 176.600 0.042 0.000 1.033 24 K CA 0.156 56.469 56.287 0.043 0.000 1.161 24 K CB 0.444 32.956 32.500 0.019 0.000 0.873 24 K HN 0.389 nan 8.250 nan 0.000 0.491 25 G N 0.988 109.822 108.800 0.057 0.000 2.683 25 G HA2 -0.042 3.897 3.960 -0.036 0.000 0.260 25 G HA3 -0.042 3.897 3.960 -0.036 0.000 0.260 25 G C 0.563 175.492 174.900 0.048 0.000 1.238 25 G CA -0.328 44.804 45.100 0.053 0.000 0.934 25 G HN 0.090 nan 8.290 nan 0.000 0.534 26 E N -0.668 119.562 120.200 0.050 0.000 2.478 26 E HA -0.014 4.315 4.350 -0.036 0.000 0.194 26 E C 1.403 178.046 176.600 0.071 0.000 1.045 26 E CA 0.296 56.727 56.400 0.051 0.000 0.868 26 E CB 0.289 30.017 29.700 0.046 0.000 0.885 26 E HN 0.660 nan 8.360 nan 0.000 0.505 27 R N 0.164 120.718 120.500 0.089 0.000 2.647 27 R HA 0.234 4.552 4.340 -0.036 0.000 0.295 27 R C -0.169 176.226 176.300 0.158 0.000 1.267 27 R CA -0.398 55.781 56.100 0.131 0.000 1.386 27 R CB 0.281 30.659 30.300 0.131 0.000 1.309 27 R HN -0.245 nan 8.270 nan 0.000 0.692 28 Q N 0.775 120.653 119.800 0.129 0.000 2.260 28 Q HA 0.432 4.751 4.340 -0.036 0.000 0.242 28 Q C -0.494 175.589 176.000 0.138 0.000 0.932 28 Q CA -0.253 55.625 55.803 0.126 0.000 0.891 28 Q CB 2.153 30.940 28.738 0.082 0.000 1.222 28 Q HN 0.353 nan 8.270 nan 0.000 0.453 29 S N 1.785 117.558 115.700 0.122 0.000 2.599 29 S HA 0.650 5.099 4.470 -0.036 0.000 0.294 29 S C -2.351 172.199 174.600 -0.083 0.000 1.094 29 S CA -1.112 57.096 58.200 0.013 0.000 0.931 29 S CB 2.065 65.240 63.200 -0.042 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.464 nan 4.420 nan 0.000 0.289 30 P C -0.893 176.212 177.300 -0.324 0.000 1.299 30 P CA -0.388 62.357 63.100 -0.591 0.000 0.766 30 P CB 0.504 31.694 31.700 -0.851 0.000 1.226 31 V N -4.378 115.334 119.914 -0.336 0.000 3.160 31 V HA 0.564 4.663 4.120 -0.036 0.000 0.310 31 V C -0.828 175.175 176.094 -0.152 0.000 1.181 31 V CA -1.093 61.063 62.300 -0.240 0.000 1.047 31 V CB 1.455 33.043 31.823 -0.391 0.000 1.068 31 V HN 0.437 nan 8.190 nan 0.000 0.441 32 D N 0.740 121.054 120.400 -0.144 0.000 2.264 32 D HA 0.446 5.064 4.640 -0.036 0.000 0.250 32 D C -0.410 175.780 176.300 -0.182 0.000 1.113 32 D CA -0.126 53.803 54.000 -0.117 0.000 0.871 32 D CB 0.972 41.713 40.800 -0.098 0.000 1.167 32 D HN 0.643 nan 8.370 nan 0.000 0.447 33 I N 3.421 123.862 120.570 -0.215 0.000 2.291 33 I HA 0.114 4.262 4.170 -0.036 0.000 0.290 33 I C 0.007 175.924 176.117 -0.332 0.000 1.050 33 I CA -0.566 60.504 61.300 -0.383 0.000 1.245 33 I CB 0.885 38.477 38.000 -0.680 0.000 1.405 33 I HN 0.365 nan 8.210 nan 0.000 0.478 34 D N 5.099 125.355 120.400 -0.240 0.000 2.352 34 D HA 0.014 4.632 4.640 -0.036 0.000 0.245 34 D C 1.436 177.637 176.300 -0.166 0.000 1.224 34 D CA -0.199 53.715 54.000 -0.143 0.000 0.879 34 D CB 1.235 41.993 40.800 -0.070 0.000 1.057 34 D HN 0.650 nan 8.370 nan 0.000 0.491 35 T N 1.264 115.700 114.554 -0.196 0.000 2.962 35 T HA -0.160 4.168 4.350 -0.036 0.000 0.270 35 T C 1.363 175.941 174.700 -0.202 0.000 1.088 35 T CA 0.976 62.972 62.100 -0.173 0.000 1.127 35 T CB -0.237 68.560 68.868 -0.119 0.000 0.883 35 T HN 0.484 nan 8.240 nan 0.000 0.493 36 H N -0.008 119.080 119.070 0.030 0.000 2.551 36 H HA 0.226 4.761 4.556 -0.036 0.000 0.266 36 H C 1.623 176.960 175.328 0.016 0.000 0.964 36 H CA 1.002 57.067 56.048 0.028 0.000 1.180 36 H CB 0.265 30.036 29.762 0.016 0.000 1.408 36 H HN 0.400 nan 8.280 nan 0.000 0.563 37 T N 0.094 114.697 114.554 0.081 0.000 3.001 37 T HA 0.287 4.615 4.350 -0.036 0.000 0.251 37 T C 0.909 175.624 174.700 0.026 0.000 1.040 37 T CA 0.020 62.148 62.100 0.046 0.000 0.985 37 T CB 0.164 69.048 68.868 0.027 0.000 1.011 37 T HN 0.300 nan 8.240 nan 0.000 0.509 38 A N 2.066 124.897 122.820 0.018 0.000 2.477 38 A HA 0.404 4.702 4.320 -0.036 0.000 0.246 38 A C 0.406 178.024 177.584 0.055 0.000 1.078 38 A CA 0.084 52.148 52.037 0.045 0.000 0.770 38 A CB 0.247 19.310 19.000 0.104 0.000 1.011 38 A HN 0.035 nan 8.150 nan 0.000 0.494 39 K N 2.143 122.575 120.400 0.052 0.000 2.234 39 K HA 0.182 4.481 4.320 -0.036 0.000 0.277 39 K C -1.098 175.515 176.600 0.021 0.000 1.038 39 K CA -0.390 55.920 56.287 0.039 0.000 0.888 39 K CB 0.769 33.282 32.500 0.021 0.000 1.091 39 K HN 0.676 nan 8.250 nan 0.000 0.467 40 Y N 3.185 123.428 120.300 -0.094 0.000 2.544 40 Y HA 0.019 4.547 4.550 -0.036 0.000 0.330 40 Y C -0.287 175.558 175.900 -0.092 0.000 1.136 40 Y CA -0.158 57.852 58.100 -0.150 0.000 1.417 40 Y CB 0.479 38.847 38.460 -0.153 0.000 1.229 40 Y HN 0.461 nan 8.280 nan 0.000 0.532 41 D N 8.445 128.403 120.400 -0.736 0.000 2.454 41 D HA 0.334 4.953 4.640 -0.036 0.000 0.247 41 D C -2.299 173.550 176.300 -0.751 0.000 1.129 41 D CA -2.577 51.083 54.000 -0.566 0.000 0.877 41 D CB 1.866 42.516 40.800 -0.250 0.000 1.082 41 D HN 0.323 nan 8.370 nan 0.000 0.537 42 P HA -0.091 nan 4.420 nan 0.000 0.222 42 P C 1.073 178.252 177.300 -0.203 0.000 1.147 42 P CA 0.788 63.620 63.100 -0.447 0.000 0.790 42 P CB 0.269 31.852 31.700 -0.195 0.000 0.780 43 S N -1.829 113.765 115.700 -0.177 0.000 2.593 43 S HA 0.068 4.517 4.470 -0.036 0.000 0.217 43 S C 0.622 175.185 174.600 -0.061 0.000 0.966 43 S CA -0.178 57.969 58.200 -0.088 0.000 0.914 43 S CB -0.962 62.197 63.200 -0.067 0.000 0.776 43 S HN 0.002 nan 8.310 nan 0.000 0.523 44 L N 2.351 123.521 121.223 -0.087 0.000 2.380 44 L HA 0.358 4.676 4.340 -0.036 0.000 0.273 44 L C 0.350 177.237 176.870 0.029 0.000 1.138 44 L CA -0.374 54.463 54.840 -0.005 0.000 0.832 44 L CB 0.919 42.970 42.059 -0.013 0.000 1.124 44 L HN 0.175 nan 8.230 nan 0.000 0.454 45 K N 3.658 124.100 120.400 0.070 0.000 2.090 45 K HA 0.413 4.711 4.320 -0.036 0.000 0.250 45 K C -2.342 174.339 176.600 0.134 0.000 1.004 45 K CA -1.728 54.597 56.287 0.065 0.000 0.919 45 K CB 0.449 32.967 32.500 0.031 0.000 1.045 45 K HN 0.269 nan 8.250 nan 0.000 0.471 46 P HA 0.040 nan 4.420 nan 0.000 0.269 46 P C -0.554 176.781 177.300 0.057 0.000 1.215 46 P CA -0.063 63.105 63.100 0.114 0.000 0.780 46 P CB 0.454 32.179 31.700 0.042 0.000 0.898 47 L N 1.078 122.324 121.223 0.038 0.000 2.436 47 L HA 0.285 4.604 4.340 -0.036 0.000 0.265 47 L C 0.832 177.634 176.870 -0.114 0.000 1.168 47 L CA 0.262 55.030 54.840 -0.120 0.000 0.815 47 L CB 0.578 42.511 42.059 -0.210 0.000 1.109 47 L HN 0.345 nan 8.230 nan 0.000 0.462 48 S N 1.700 117.306 115.700 -0.156 0.000 2.733 48 S HA 0.496 4.944 4.470 -0.036 0.000 0.307 48 S C -0.835 173.635 174.600 -0.218 0.000 1.127 48 S CA -0.618 57.493 58.200 -0.150 0.000 1.097 48 S CB 0.836 63.971 63.200 -0.109 0.000 1.003 48 S HN 0.262 nan 8.310 nan 0.000 0.477 49 V N 5.109 124.861 119.914 -0.270 0.000 2.328 49 V HA 0.463 4.561 4.120 -0.036 0.000 0.278 49 V C -0.201 175.667 176.094 -0.377 0.000 1.021 49 V CA -0.580 61.446 62.300 -0.457 0.000 0.838 49 V CB 1.363 32.822 31.823 -0.606 0.000 0.999 49 V HN 0.872 nan 8.190 nan 0.000 0.447 50 S N 5.373 120.920 115.700 -0.254 0.000 2.516 50 S HA 0.479 4.927 4.470 -0.036 0.000 0.268 50 S C -0.350 174.319 174.600 0.115 0.000 1.251 50 S CA -0.422 57.733 58.200 -0.075 0.000 1.153 50 S CB 0.242 63.428 63.200 -0.025 0.000 1.009 50 S HN 0.645 nan 8.310 nan 0.000 0.479 51 Y N 1.686 121.969 120.300 -0.028 0.000 2.612 51 Y HA 0.136 4.666 4.550 -0.033 0.000 0.250 51 Y C 1.602 177.497 175.900 -0.008 0.000 1.175 51 Y CA -1.597 56.487 58.100 -0.026 0.000 1.205 51 Y CB -0.258 38.179 38.460 -0.037 0.000 1.201 51 Y HN 0.570 nan 8.280 nan 0.000 0.532 52 D N -0.556 119.922 120.400 0.131 0.000 2.178 52 D HA -0.173 4.445 4.640 -0.036 0.000 0.201 52 D C 0.901 177.244 176.300 0.071 0.000 0.980 52 D CA 1.090 55.135 54.000 0.076 0.000 0.842 52 D CB -0.005 40.819 40.800 0.040 0.000 0.948 52 D HN 0.304 nan 8.370 nan 0.000 0.472 53 Q N 0.350 120.197 119.800 0.079 0.000 2.220 53 Q HA 0.335 4.654 4.340 -0.036 0.000 0.205 53 Q C 0.360 176.414 176.000 0.091 0.000 0.865 53 Q CA -0.190 55.654 55.803 0.070 0.000 0.960 53 Q CB 0.842 29.614 28.738 0.056 0.000 1.097 53 Q HN 0.280 nan 8.270 nan 0.000 0.493 54 A N 1.396 124.280 122.820 0.107 0.000 2.565 54 A HA 0.158 4.456 4.320 -0.036 0.000 0.237 54 A C 0.095 177.820 177.584 0.235 0.000 1.053 54 A CA 0.601 52.730 52.037 0.153 0.000 0.755 54 A CB 0.188 19.242 19.000 0.090 0.000 0.980 54 A HN 0.083 nan 8.150 nan 0.000 0.506 55 T N 2.736 117.478 114.554 0.313 0.000 2.912 55 T HA 0.450 4.779 4.350 -0.036 0.000 0.326 55 T C 0.264 175.050 174.700 0.143 0.000 1.080 55 T CA -0.044 62.175 62.100 0.197 0.000 1.000 55 T CB 0.487 69.424 68.868 0.115 0.000 1.008 55 T HN 0.922 nan 8.240 nan 0.000 0.473 56 S N 3.213 118.875 115.700 -0.063 0.000 2.601 56 S HA 0.565 5.013 4.470 -0.036 0.000 0.271 56 S C 0.802 175.255 174.600 -0.246 0.000 1.305 56 S CA -0.860 57.010 58.200 -0.551 0.000 1.022 56 S CB 1.021 63.898 63.200 -0.538 0.000 0.940 56 S HN 0.585 nan 8.310 nan 0.000 0.525 57 L N 0.167 121.243 121.223 -0.246 0.000 2.663 57 L HA 0.490 4.809 4.340 -0.036 0.000 0.218 57 L C 1.124 177.966 176.870 -0.047 0.000 1.043 57 L CA 0.037 54.815 54.840 -0.103 0.000 0.876 57 L CB 0.271 42.285 42.059 -0.075 0.000 1.263 57 L HN 0.702 nan 8.230 nan 0.000 0.486 58 R N -0.216 120.247 120.500 -0.062 0.000 2.692 58 R HA 0.524 4.843 4.340 -0.036 0.000 0.269 58 R C -2.020 174.227 176.300 -0.089 0.000 1.030 58 R CA -0.570 55.518 56.100 -0.021 0.000 0.882 58 R CB 2.812 33.083 30.300 -0.049 0.000 1.250 58 R HN -0.036 nan 8.270 nan 0.000 0.465 59 I N 3.518 124.017 120.570 -0.118 0.000 2.509 59 I HA 0.500 4.649 4.170 -0.036 0.000 0.293 59 I C -1.735 174.299 176.117 -0.138 0.000 1.020 59 I CA -1.038 60.115 61.300 -0.245 0.000 1.088 59 I CB 1.686 39.351 38.000 -0.557 0.000 1.267 59 I HN 0.566 nan 8.210 nan 0.000 0.430 60 L N 7.829 129.003 121.223 -0.081 0.000 2.422 60 L HA 0.540 4.859 4.340 -0.036 0.000 0.264 60 L C -1.319 175.566 176.870 0.024 0.000 0.984 60 L CA -0.334 54.485 54.840 -0.036 0.000 0.819 60 L CB 1.831 43.870 42.059 -0.033 0.000 1.330 60 L HN 0.608 nan 8.230 nan 0.000 0.410 61 N N 2.629 121.338 118.700 0.015 0.000 2.420 61 N HA 0.173 4.891 4.740 -0.036 0.000 0.249 61 N C -0.197 175.325 175.510 0.021 0.000 1.033 61 N CA -0.206 52.875 53.050 0.053 0.000 0.944 61 N CB 0.695 39.194 38.487 0.020 0.000 1.113 61 N HN 0.783 nan 8.380 nan 0.000 0.502 62 N N 3.121 121.840 118.700 0.033 0.000 2.270 62 N HA 0.146 4.865 4.740 -0.036 0.000 0.198 62 N C 1.029 176.445 175.510 -0.156 0.000 1.117 62 N CA 0.377 53.422 53.050 -0.009 0.000 0.845 62 N CB 0.043 38.566 38.487 0.059 0.000 0.980 62 N HN 0.650 nan 8.380 nan 0.000 0.486 63 G N -0.322 108.389 108.800 -0.148 0.000 2.195 63 G HA2 -0.314 3.625 3.960 -0.036 0.000 0.246 63 G HA3 -0.314 3.625 3.960 -0.036 0.000 0.246 63 G C 0.519 175.243 174.900 -0.293 0.000 0.984 63 G CA 0.555 45.498 45.100 -0.262 0.000 0.633 63 G HN 0.621 nan 8.290 nan 0.000 0.525 64 H N -0.311 118.862 119.070 0.173 0.000 3.457 64 H HA 0.694 5.265 4.556 0.026 0.000 0.255 64 H C 1.056 176.516 175.328 0.220 0.000 1.082 64 H CA 0.898 57.128 56.048 0.304 0.000 1.189 64 H CB 0.989 30.902 29.762 0.252 0.000 1.511 64 H HN 1.049 nan 8.280 nan 0.000 0.527 65 A N 0.483 123.433 122.820 0.216 0.000 2.483 65 A HA 0.506 4.805 4.320 -0.036 0.000 0.306 65 A C -1.835 175.877 177.584 0.214 0.000 1.137 65 A CA -0.838 51.282 52.037 0.140 0.000 0.626 65 A CB 0.345 19.339 19.000 -0.010 0.000 1.352 65 A HN 0.176 nan 8.150 nan 0.000 0.508 66 F N -0.011 120.045 119.950 0.177 0.000 2.508 66 F HA 0.794 5.287 4.527 -0.057 0.000 0.325 66 F C -0.485 175.339 175.800 0.040 0.000 1.090 66 F CA -0.830 57.190 58.000 0.034 0.000 0.945 66 F CB 1.436 40.390 39.000 -0.077 0.000 1.156 66 F HN 0.511 nan 8.300 nan 0.000 0.463 67 N N 1.603 120.351 118.700 0.080 0.000 2.284 67 N HA 0.587 5.305 4.740 -0.036 0.000 0.300 67 N C -1.734 173.667 175.510 -0.182 0.000 1.047 67 N CA -0.985 52.029 53.050 -0.061 0.000 0.821 67 N CB 2.769 41.232 38.487 -0.040 0.000 1.337 67 N HN 0.425 nan 8.380 nan 0.000 0.482 68 V N 2.112 121.744 119.914 -0.470 0.000 2.394 68 V HA 0.232 4.330 4.120 -0.036 0.000 0.282 68 V C -0.103 175.733 176.094 -0.431 0.000 1.031 68 V CA -0.400 61.531 62.300 -0.616 0.000 0.881 68 V CB 1.145 32.293 31.823 -1.125 0.000 0.982 68 V HN 0.657 nan 8.190 nan 0.000 0.451 69 E N 3.724 123.729 120.200 -0.324 0.000 2.214 69 E HA 0.624 4.953 4.350 -0.036 0.000 0.274 69 E C -1.391 175.008 176.600 -0.336 0.000 0.977 69 E CA -0.395 55.900 56.400 -0.175 0.000 0.827 69 E CB 2.021 31.654 29.700 -0.111 0.000 1.130 69 E HN 0.496 nan 8.360 nan 0.000 0.394 70 F N 0.537 120.468 119.950 -0.033 0.000 2.579 70 F HA 0.181 4.687 4.527 -0.035 0.000 0.324 70 F C 0.195 176.012 175.800 0.027 0.000 1.058 70 F CA -0.993 57.011 58.000 0.006 0.000 0.944 70 F CB 1.409 40.404 39.000 -0.009 0.000 1.245 70 F HN 0.317 nan 8.300 nan 0.000 0.477 71 D N 1.455 121.984 120.400 0.215 0.000 2.339 71 D HA 0.076 4.695 4.640 -0.036 0.000 0.256 71 D C -0.047 176.366 176.300 0.188 0.000 1.214 71 D CA -0.103 53.991 54.000 0.157 0.000 0.877 71 D CB 0.497 41.364 40.800 0.112 0.000 1.111 71 D HN 0.530 nan 8.370 nan 0.000 0.478 72 D N 1.162 121.687 120.400 0.208 0.000 2.501 72 D HA -0.054 4.565 4.640 -0.036 0.000 0.226 72 D C 0.781 177.239 176.300 0.263 0.000 1.198 72 D CA -0.166 53.984 54.000 0.251 0.000 0.830 72 D CB -0.352 40.705 40.800 0.429 0.000 1.014 72 D HN 0.216 nan 8.370 nan 0.000 0.496 73 S N -0.972 114.838 115.700 0.183 0.000 2.561 73 S HA 0.025 4.474 4.470 -0.036 0.000 0.225 73 S C 0.688 175.362 174.600 0.122 0.000 0.977 73 S CA 0.093 58.389 58.200 0.160 0.000 0.926 73 S CB -0.080 63.187 63.200 0.113 0.000 0.769 73 S HN 0.328 nan 8.310 nan 0.000 0.533 74 Q N -0.295 119.561 119.800 0.092 0.000 2.590 74 Q HA 0.333 4.651 4.340 -0.036 0.000 0.295 74 Q C -1.925 174.085 176.000 0.017 0.000 0.973 74 Q CA -0.968 54.864 55.803 0.050 0.000 0.768 74 Q CB 0.817 29.581 28.738 0.044 0.000 1.479 74 Q HN -0.007 nan 8.270 nan 0.000 0.419 75 D N 1.448 121.843 120.400 -0.008 0.000 2.671 75 D HA 0.071 4.689 4.640 -0.036 0.000 0.228 75 D C 0.161 176.463 176.300 0.003 0.000 1.102 75 D CA 0.528 54.511 54.000 -0.028 0.000 1.044 75 D CB 0.316 41.091 40.800 -0.041 0.000 1.113 75 D HN 0.298 nan 8.370 nan 0.000 0.480 76 K N 0.244 120.658 120.400 0.022 0.000 2.108 76 K HA 0.212 4.510 4.320 -0.036 0.000 0.204 76 K C 0.712 177.347 176.600 0.057 0.000 1.036 76 K CA 0.389 56.703 56.287 0.046 0.000 0.965 76 K CB 0.504 33.045 32.500 0.068 0.000 0.804 76 K HN 0.127 nan 8.250 nan 0.000 0.454 77 A N 1.906 124.752 122.820 0.044 0.000 2.285 77 A HA 0.497 4.795 4.320 -0.036 0.000 0.310 77 A C -0.523 177.153 177.584 0.152 0.000 1.266 77 A CA -0.656 51.439 52.037 0.096 0.000 0.832 77 A CB 0.624 19.540 19.000 -0.141 0.000 1.163 77 A HN 0.069 nan 8.150 nan 0.000 0.499 78 V N 0.740 120.775 119.914 0.202 0.000 3.074 78 V HA 0.920 5.018 4.120 -0.036 0.000 0.314 78 V C -1.015 175.124 176.094 0.074 0.000 1.117 78 V CA -1.024 61.356 62.300 0.133 0.000 1.014 78 V CB 1.721 33.553 31.823 0.016 0.000 1.057 78 V HN 1.018 nan 8.190 nan 0.000 0.438 79 L N 2.862 124.068 121.223 -0.028 0.000 2.365 79 L HA 0.909 5.228 4.340 -0.036 0.000 0.273 79 L C -0.412 176.370 176.870 -0.147 0.000 1.000 79 L CA -0.043 54.658 54.840 -0.232 0.000 0.819 79 L CB 1.580 43.260 42.059 -0.632 0.000 1.284 79 L HN 1.124 nan 8.230 nan 0.000 0.418 80 K N 2.961 123.262 120.400 -0.165 0.000 2.507 80 K HA 0.937 5.235 4.320 -0.036 0.000 0.284 80 K C -0.132 176.387 176.600 -0.136 0.000 1.038 80 K CA -0.589 55.636 56.287 -0.102 0.000 0.903 80 K CB 0.944 33.416 32.500 -0.046 0.000 1.531 80 K HN 1.079 nan 8.250 nan 0.000 0.430 81 G N -0.501 108.242 108.800 -0.095 0.000 2.584 81 G HA2 0.173 4.112 3.960 -0.036 0.000 0.229 81 G HA3 0.173 4.112 3.960 -0.036 0.000 0.229 81 G C 0.591 175.420 174.900 -0.118 0.000 1.320 81 G CA 0.408 45.457 45.100 -0.085 0.000 0.891 81 G HN 1.846 nan 8.290 nan 0.000 0.573 82 G N -0.752 108.002 108.800 -0.075 0.000 2.596 82 G HA2 -0.023 3.915 3.960 -0.036 0.000 0.295 82 G HA3 -0.023 3.915 3.960 -0.036 0.000 0.295 82 G C -0.445 174.447 174.900 -0.014 0.000 1.240 82 G CA 1.634 46.691 45.100 -0.072 0.000 0.985 82 G HN 1.580 nan 8.290 nan 0.000 0.555 83 P HA 0.270 nan 4.420 nan 0.000 0.255 83 P C 0.710 177.976 177.300 -0.056 0.000 1.248 83 P CA 0.194 63.285 63.100 -0.016 0.000 0.807 83 P CB 0.020 31.723 31.700 0.004 0.000 1.150 84 L N 0.552 121.710 121.223 -0.109 0.000 2.395 84 L HA 0.322 4.641 4.340 -0.036 0.000 0.269 84 L C 0.311 177.194 176.870 0.023 0.000 1.133 84 L CA -0.286 54.509 54.840 -0.075 0.000 0.812 84 L CB 0.352 42.285 42.059 -0.210 0.000 1.125 84 L HN -0.217 nan 8.230 nan 0.000 0.452 85 D N 2.167 122.626 120.400 0.099 0.000 2.344 85 D HA 0.563 5.181 4.640 -0.036 0.000 0.239 85 D C 0.359 176.718 176.300 0.098 0.000 1.064 85 D CA 0.272 54.314 54.000 0.070 0.000 0.829 85 D CB 1.893 42.720 40.800 0.046 0.000 1.129 85 D HN 0.775 nan 8.370 nan 0.000 0.506 86 G N 1.811 110.633 108.800 0.038 0.000 2.655 86 G HA2 -0.118 3.820 3.960 -0.036 0.000 0.680 86 G HA3 -0.118 3.820 3.960 -0.036 0.000 0.680 86 G C -0.605 174.313 174.900 0.031 0.000 1.302 86 G CA -0.949 44.136 45.100 -0.025 0.000 0.872 86 G HN 0.426 nan 8.290 nan 0.000 0.540 87 T N 0.733 115.229 114.554 -0.097 0.000 2.824 87 T HA 0.625 4.953 4.350 -0.036 0.000 0.280 87 T C -1.040 173.532 174.700 -0.215 0.000 0.995 87 T CA -0.008 62.049 62.100 -0.072 0.000 1.009 87 T CB 1.246 70.040 68.868 -0.122 0.000 0.955 87 T HN 0.500 nan 8.240 nan 0.000 0.452 88 Y N 1.811 122.003 120.300 -0.180 0.000 2.328 88 Y HA 0.438 4.966 4.550 -0.037 0.000 0.336 88 Y C 0.809 176.601 175.900 -0.181 0.000 0.960 88 Y CA -1.096 56.890 58.100 -0.189 0.000 1.134 88 Y CB 1.177 39.553 38.460 -0.140 0.000 1.166 88 Y HN 0.351 nan 8.280 nan 0.000 0.464 89 R N 2.769 123.087 120.500 -0.303 0.000 2.357 89 R HA 0.345 4.663 4.340 -0.036 0.000 0.296 89 R C -0.821 175.405 176.300 -0.123 0.000 1.052 89 R CA -1.087 54.836 56.100 -0.295 0.000 0.988 89 R CB 1.160 31.078 30.300 -0.636 0.000 1.025 89 R HN 0.548 nan 8.270 nan 0.000 0.469 90 L N 4.145 125.340 121.223 -0.047 0.000 2.410 90 L HA 0.083 4.401 4.340 -0.036 0.000 0.273 90 L C 0.642 177.450 176.870 -0.103 0.000 1.144 90 L CA 0.781 55.432 54.840 -0.315 0.000 0.863 90 L CB 0.511 42.227 42.059 -0.571 0.000 1.140 90 L HN 0.791 nan 8.230 nan 0.000 0.463 91 I N 2.536 123.107 120.570 0.003 0.000 3.445 91 I HA 0.180 4.328 4.170 -0.036 0.000 0.288 91 I C -0.234 175.971 176.117 0.147 0.000 1.198 91 I CA 0.083 61.478 61.300 0.159 0.000 1.417 91 I CB 0.267 38.406 38.000 0.231 0.000 1.205 91 I HN 0.901 nan 8.210 nan 0.000 0.448 92 Q N 0.362 120.214 119.800 0.086 0.000 2.633 92 Q HA 0.393 4.711 4.340 -0.036 0.000 0.289 92 Q C -1.276 174.805 176.000 0.135 0.000 0.940 92 Q CA -0.822 55.061 55.803 0.134 0.000 0.785 92 Q CB 1.329 30.082 28.738 0.025 0.000 1.467 92 Q HN 0.163 nan 8.270 nan 0.000 0.401 93 F N -1.289 118.737 119.950 0.127 0.000 2.588 93 F HA 0.916 5.425 4.527 -0.030 0.000 0.314 93 F C -0.807 174.950 175.800 -0.071 0.000 1.069 93 F CA -0.658 57.309 58.000 -0.055 0.000 0.931 93 F CB 1.952 40.878 39.000 -0.123 0.000 1.260 93 F HN 0.862 nan 8.300 nan 0.000 0.465 94 H N -0.508 118.613 119.070 0.084 0.000 2.990 94 H HA 0.627 5.165 4.556 -0.031 0.000 0.336 94 H C -2.298 172.839 175.328 -0.318 0.000 1.306 94 H CA -1.137 54.816 56.048 -0.158 0.000 1.118 94 H CB 1.831 31.515 29.762 -0.128 0.000 1.856 94 H HN 0.667 nan 8.280 nan 0.000 0.538 95 F N -0.020 119.811 119.950 -0.198 0.000 2.598 95 F HA 0.466 4.967 4.527 -0.043 0.000 0.327 95 F C 0.220 175.964 175.800 -0.093 0.000 1.057 95 F CA -0.664 57.305 58.000 -0.052 0.000 0.957 95 F CB 1.871 40.907 39.000 0.060 0.000 1.278 95 F HN 0.421 nan 8.300 nan 0.000 0.484 96 H N 0.213 119.610 119.070 0.546 0.000 2.600 96 H HA 0.371 4.908 4.556 -0.031 0.000 0.357 96 H C -1.450 174.215 175.328 0.562 0.000 1.106 96 H CA -0.887 55.370 56.048 0.349 0.000 1.193 96 H CB 2.060 31.977 29.762 0.259 0.000 1.594 96 H HN 0.813 nan 8.280 nan 0.000 0.526 97 W N 1.394 122.935 121.300 0.402 0.000 3.025 97 W HA 0.670 5.298 4.660 -0.054 0.000 0.343 97 W C -0.882 175.853 176.519 0.360 0.000 1.246 97 W CA -1.346 56.207 57.345 0.346 0.000 1.178 97 W CB 0.512 30.210 29.460 0.397 0.000 1.463 97 W HN 0.701 nan 8.180 nan 0.000 0.578 98 G N -0.218 108.878 108.800 0.494 0.000 2.667 98 G HA2 0.432 4.370 3.960 -0.036 0.000 0.310 98 G HA3 0.432 4.370 3.960 -0.036 0.000 0.310 98 G C 0.255 175.386 174.900 0.385 0.000 1.259 98 G CA -0.431 44.910 45.100 0.403 0.000 1.019 98 G HN 0.940 nan 8.290 nan 0.000 0.496 99 S N -1.366 114.516 115.700 0.304 0.000 2.496 99 S HA 0.242 4.690 4.470 -0.036 0.000 0.224 99 S C 0.669 175.377 174.600 0.180 0.000 0.996 99 S CA 0.199 58.540 58.200 0.234 0.000 0.927 99 S CB -0.327 62.989 63.200 0.193 0.000 0.774 99 S HN 0.316 nan 8.310 nan 0.000 0.524 100 L N 0.647 121.970 121.223 0.168 0.000 2.376 100 L HA 0.500 4.818 4.340 -0.036 0.000 0.258 100 L C -0.071 176.854 176.870 0.092 0.000 1.013 100 L CA -0.914 53.992 54.840 0.110 0.000 0.822 100 L CB 1.471 43.584 42.059 0.090 0.000 1.388 100 L HN -0.208 nan 8.230 nan 0.000 0.413 101 D N 1.200 121.634 120.400 0.056 0.000 2.309 101 D HA -0.083 4.535 4.640 -0.036 0.000 0.212 101 D C 1.713 178.020 176.300 0.011 0.000 0.968 101 D CA 1.254 55.276 54.000 0.037 0.000 0.882 101 D CB 0.081 40.892 40.800 0.017 0.000 0.918 101 D HN 0.817 nan 8.370 nan 0.000 0.503 102 G N -0.115 108.684 108.800 -0.001 0.000 2.920 102 G HA2 -0.011 3.928 3.960 -0.036 0.000 0.208 102 G HA3 -0.011 3.928 3.960 -0.036 0.000 0.208 102 G C 0.465 175.315 174.900 -0.083 0.000 1.159 102 G CA -0.011 45.063 45.100 -0.044 0.000 0.784 102 G HN 0.364 nan 8.290 nan 0.000 0.535 103 Q N -3.419 116.340 119.800 -0.068 0.000 2.590 103 Q HA 0.604 4.922 4.340 -0.036 0.000 0.295 103 Q C 0.084 175.959 176.000 -0.210 0.000 0.973 103 Q CA -0.510 55.161 55.803 -0.219 0.000 0.768 103 Q CB 1.464 30.116 28.738 -0.143 0.000 1.479 103 Q HN 0.364 nan 8.270 nan 0.000 0.419 104 G N 0.490 108.918 108.800 -0.619 0.000 3.382 104 G HA2 -0.153 3.785 3.960 -0.036 0.000 0.214 104 G HA3 -0.153 3.785 3.960 -0.036 0.000 0.214 104 G C 0.044 174.812 174.900 -0.220 0.000 1.025 104 G CA 0.095 45.014 45.100 -0.300 0.000 0.869 104 G HN 1.121 nan 8.290 nan 0.000 0.458 105 S N 0.481 116.083 115.700 -0.163 0.000 2.603 105 S HA 0.607 5.055 4.470 -0.036 0.000 0.268 105 S C 0.814 175.408 174.600 -0.010 0.000 1.317 105 S CA 0.558 58.827 58.200 0.115 0.000 1.012 105 S CB 2.208 65.638 63.200 0.384 0.000 0.926 105 S HN 0.353 nan 8.310 nan 0.000 0.539 106 E N 0.754 121.045 120.200 0.151 0.000 2.045 106 E HA 0.031 4.360 4.350 -0.036 0.000 0.190 106 E C -0.057 176.526 176.600 -0.028 0.000 0.968 106 E CA 0.530 56.965 56.400 0.059 0.000 0.813 106 E CB -0.181 29.504 29.700 -0.024 0.000 0.780 106 E HN 0.773 nan 8.360 nan 0.000 0.455 107 H N 0.389 119.572 119.070 0.188 0.000 2.607 107 H HA 0.139 4.673 4.556 -0.036 0.000 0.367 107 H C 0.103 175.598 175.328 0.278 0.000 1.181 107 H CA 0.459 56.625 56.048 0.196 0.000 1.402 107 H CB 0.970 30.895 29.762 0.271 0.000 1.474 107 H HN 0.045 nan 8.280 nan 0.000 0.596 108 T N -1.350 113.339 114.554 0.226 0.000 2.906 108 T HA 0.625 4.953 4.350 -0.036 0.000 0.295 108 T C -0.976 173.714 174.700 -0.017 0.000 1.075 108 T CA -0.998 61.126 62.100 0.041 0.000 1.005 108 T CB 1.199 70.034 68.868 -0.055 0.000 1.136 108 T HN 0.279 nan 8.240 nan 0.000 0.498 109 V N 2.343 122.189 119.914 -0.115 0.000 2.407 109 V HA 0.370 4.468 4.120 -0.036 0.000 0.291 109 V C -0.507 175.510 176.094 -0.129 0.000 1.018 109 V CA -0.629 61.583 62.300 -0.147 0.000 0.842 109 V CB 0.945 32.719 31.823 -0.081 0.000 0.996 109 V HN 1.124 nan 8.190 nan 0.000 0.426 110 D N 4.583 124.907 120.400 -0.127 0.000 2.751 110 D HA -0.183 4.435 4.640 -0.036 0.000 0.233 110 D C 1.003 177.257 176.300 -0.077 0.000 1.149 110 D CA 1.015 54.970 54.000 -0.075 0.000 0.682 110 D CB -0.464 40.316 40.800 -0.034 0.000 1.068 110 D HN 0.864 nan 8.370 nan 0.000 0.429 111 K N -2.771 117.573 120.400 -0.092 0.000 3.500 111 K HA -0.259 4.040 4.320 -0.036 0.000 0.313 111 K C 0.543 177.065 176.600 -0.130 0.000 1.338 111 K CA 1.172 57.403 56.287 -0.092 0.000 0.963 111 K CB -1.347 31.113 32.500 -0.067 0.000 1.267 111 K HN 0.550 nan 8.250 nan 0.000 0.448 112 K N 2.335 122.631 120.400 -0.175 0.000 2.322 112 K HA 0.160 4.458 4.320 -0.036 0.000 0.283 112 K C -0.314 176.078 176.600 -0.346 0.000 1.042 112 K CA -0.018 56.103 56.287 -0.277 0.000 0.958 112 K CB 0.605 32.891 32.500 -0.356 0.000 0.984 112 K HN -0.010 nan 8.250 nan 0.000 0.473 113 K N 3.004 123.194 120.400 -0.350 0.000 2.110 113 K HA 0.226 4.525 4.320 -0.036 0.000 0.263 113 K C -0.931 175.411 176.600 -0.430 0.000 0.975 113 K CA -0.645 55.450 56.287 -0.320 0.000 0.895 113 K CB 0.945 33.266 32.500 -0.298 0.000 1.060 113 K HN 0.386 nan 8.250 nan 0.000 0.448 114 Y N -0.380 119.815 120.300 -0.175 0.000 2.519 114 Y HA 0.243 4.771 4.550 -0.037 0.000 0.324 114 Y C 1.225 177.115 175.900 -0.017 0.000 1.214 114 Y CA -0.326 57.725 58.100 -0.082 0.000 1.260 114 Y CB 1.404 39.858 38.460 -0.010 0.000 1.311 114 Y HN 0.744 nan 8.280 nan 0.000 0.505 115 A N 0.987 123.935 122.820 0.214 0.000 2.015 115 A HA 0.365 4.664 4.320 -0.036 0.000 0.219 115 A C 0.733 178.460 177.584 0.239 0.000 1.163 115 A CA 1.642 53.773 52.037 0.157 0.000 0.646 115 A CB -0.502 18.569 19.000 0.119 0.000 0.806 115 A HN 0.765 nan 8.150 nan 0.000 0.448 116 A N -1.737 121.276 122.820 0.322 0.000 2.586 116 A HA 0.653 4.951 4.320 -0.036 0.000 0.290 116 A C -1.043 176.808 177.584 0.446 0.000 1.086 116 A CA -0.240 52.055 52.037 0.431 0.000 0.665 116 A CB 0.710 20.012 19.000 0.504 0.000 1.279 116 A HN 0.220 nan 8.150 nan 0.000 0.423 117 E N 0.127 120.602 120.200 0.458 0.000 2.290 117 E HA 0.516 4.845 4.350 -0.036 0.000 0.274 117 E C -1.946 174.741 176.600 0.144 0.000 0.889 117 E CA -0.661 55.912 56.400 0.288 0.000 0.760 117 E CB 1.744 31.582 29.700 0.229 0.000 1.206 117 E HN 0.737 nan 8.360 nan 0.000 0.419 118 L N 4.624 125.851 121.223 0.007 0.000 2.292 118 L HA 0.405 4.724 4.340 -0.036 0.000 0.284 118 L C -1.414 175.350 176.870 -0.177 0.000 1.065 118 L CA -0.013 54.619 54.840 -0.347 0.000 0.806 118 L CB 0.862 42.705 42.059 -0.360 0.000 1.175 118 L HN 0.632 nan 8.230 nan 0.000 0.431 119 H N 5.439 124.333 119.070 -0.293 0.000 2.646 119 H HA 0.464 4.998 4.556 -0.037 0.000 0.328 119 H C -1.035 174.167 175.328 -0.210 0.000 0.998 119 H CA -0.869 55.078 56.048 -0.168 0.000 1.225 119 H CB 1.393 31.077 29.762 -0.130 0.000 1.457 119 H HN 0.498 nan 8.280 nan 0.000 0.505 120 L N 4.624 125.876 121.223 0.047 0.000 2.255 120 L HA 0.278 4.596 4.340 -0.036 0.000 0.289 120 L C -0.430 176.418 176.870 -0.036 0.000 1.046 120 L CA -0.706 54.142 54.840 0.013 0.000 0.816 120 L CB 1.052 43.159 42.059 0.081 0.000 1.197 120 L HN 0.347 nan 8.230 nan 0.000 0.427 121 V N 2.798 122.655 119.914 -0.095 0.000 2.407 121 V HA 0.379 4.477 4.120 -0.036 0.000 0.278 121 V C -0.482 175.552 176.094 -0.100 0.000 1.037 121 V CA -0.615 61.688 62.300 0.006 0.000 0.900 121 V CB 0.939 32.850 31.823 0.147 0.000 0.983 121 V HN 0.636 nan 8.190 nan 0.000 0.459 122 H N 3.244 122.408 119.070 0.156 0.000 2.768 122 H HA 0.649 5.185 4.556 -0.033 0.000 0.371 122 H C -0.805 174.761 175.328 0.397 0.000 1.151 122 H CA -0.750 55.419 56.048 0.201 0.000 1.165 122 H CB 1.557 31.385 29.762 0.110 0.000 1.722 122 H HN 0.785 nan 8.280 nan 0.000 0.543 123 W N 1.043 122.583 121.300 0.399 0.000 2.761 123 W HA 0.437 5.075 4.660 -0.036 0.000 0.340 123 W C -0.679 175.860 176.519 0.033 0.000 1.072 123 W CA -0.912 56.605 57.345 0.287 0.000 1.215 123 W CB 0.994 30.633 29.460 0.298 0.000 1.420 123 W HN 0.456 nan 8.180 nan 0.000 0.519 124 N N 3.087 121.773 118.700 -0.023 0.000 2.434 124 N HA -0.013 4.706 4.740 -0.036 0.000 0.268 124 N C 0.604 175.993 175.510 -0.202 0.000 1.256 124 N CA 0.618 53.303 53.050 -0.608 0.000 0.914 124 N CB 0.852 39.044 38.487 -0.493 0.000 1.088 124 N HN 0.538 nan 8.380 nan 0.000 0.478 128 Y N 1.857 122.210 120.300 0.088 0.000 2.490 128 Y HA 0.330 4.858 4.550 -0.036 0.000 0.281 128 Y C 1.881 177.843 175.900 0.104 0.000 1.174 128 Y CA 0.811 58.959 58.100 0.080 0.000 1.295 128 Y CB 0.616 39.099 38.460 0.038 0.000 1.062 128 Y HN 0.493 nan 8.280 nan 0.000 0.522 129 G N 0.607 109.595 108.800 0.314 0.000 2.507 129 G HA2 -0.376 3.563 3.960 -0.036 0.000 0.240 129 G HA3 -0.376 3.563 3.960 -0.036 0.000 0.240 129 G C -0.040 174.932 174.900 0.121 0.000 1.119 129 G CA 0.911 46.162 45.100 0.251 0.000 0.664 129 G HN 0.544 nan 8.290 nan 0.000 0.516 130 D N -2.289 117.994 120.400 -0.195 0.000 2.599 130 D HA 0.557 5.176 4.640 -0.036 0.000 0.252 130 D C 0.537 176.306 176.300 -0.885 0.000 1.232 130 D CA -0.337 53.247 54.000 -0.694 0.000 0.819 130 D CB -0.017 40.599 40.800 -0.306 0.000 1.401 130 D HN 0.208 nan 8.370 nan 0.000 0.429 131 F N 1.068 120.274 119.950 -1.240 0.000 2.095 131 F HA 0.049 4.557 4.527 -0.032 0.000 0.298 131 F C 2.203 177.777 175.800 -0.378 0.000 1.104 131 F CA 2.521 59.999 58.000 -0.869 0.000 1.232 131 F CB -0.484 38.090 39.000 -0.710 0.000 0.987 131 F HN 0.533 nan 8.300 nan 0.000 0.475 132 G N 0.377 109.018 108.800 -0.264 0.000 2.442 132 G HA2 -0.251 3.688 3.960 -0.036 0.000 0.219 132 G HA3 -0.251 3.688 3.960 -0.036 0.000 0.219 132 G C 1.721 176.465 174.900 -0.260 0.000 1.141 132 G CA 0.869 45.841 45.100 -0.213 0.000 0.763 132 G HN 0.224 nan 8.290 nan 0.000 0.554 133 K N 0.807 121.066 120.400 -0.235 0.000 2.116 133 K HA 0.217 4.516 4.320 -0.036 0.000 0.203 133 K C 2.840 179.261 176.600 -0.298 0.000 1.052 133 K CA 0.940 57.108 56.287 -0.198 0.000 0.952 133 K CB -0.730 31.718 32.500 -0.087 0.000 0.729 133 K HN 0.249 nan 8.250 nan 0.000 0.446 134 A N 1.820 124.473 122.820 -0.279 0.000 1.908 134 A HA -0.143 4.155 4.320 -0.036 0.000 0.218 134 A C 2.307 179.671 177.584 -0.366 0.000 1.181 134 A CA 2.057 53.941 52.037 -0.254 0.000 0.627 134 A CB -0.912 18.104 19.000 0.027 0.000 0.818 134 A HN 0.162 nan 8.150 nan 0.000 0.445 135 V N -3.092 116.538 119.914 -0.473 0.000 3.078 135 V HA -0.134 3.965 4.120 -0.036 0.000 0.265 135 V C 1.547 177.482 176.094 -0.266 0.000 1.122 135 V CA 1.856 63.925 62.300 -0.385 0.000 1.141 135 V CB -0.720 30.833 31.823 -0.449 0.000 0.735 135 V HN 0.503 nan 8.190 nan 0.000 0.498 136 Q N 0.180 119.812 119.800 -0.280 0.000 2.360 136 Q HA 0.256 4.574 4.340 -0.036 0.000 0.202 136 Q C 0.130 175.982 176.000 -0.246 0.000 0.915 136 Q CA 0.332 56.003 55.803 -0.220 0.000 0.943 136 Q CB 0.397 29.020 28.738 -0.192 0.000 1.064 136 Q HN 0.716 nan 8.270 nan 0.000 0.511 137 Q N 0.021 119.628 119.800 -0.321 0.000 2.345 137 Q HA 0.270 4.589 4.340 -0.036 0.000 0.268 137 Q C -1.814 174.096 176.000 -0.150 0.000 1.054 137 Q CA -1.994 53.616 55.803 -0.321 0.000 0.835 137 Q CB 1.618 29.903 28.738 -0.754 0.000 1.339 137 Q HN -0.109 nan 8.270 nan 0.000 0.447 138 P HA -0.142 nan 4.420 nan 0.000 0.220 138 P C 0.172 177.495 177.300 0.038 0.000 1.148 138 P CA 1.393 64.491 63.100 -0.003 0.000 0.803 138 P CB 0.321 32.031 31.700 0.017 0.000 0.782 139 D N -1.539 118.916 120.400 0.093 0.000 2.670 139 D HA 0.161 4.780 4.640 -0.036 0.000 0.255 139 D C 1.551 178.030 176.300 0.298 0.000 1.286 139 D CA -0.491 53.623 54.000 0.190 0.000 0.830 139 D CB -0.922 40.011 40.800 0.221 0.000 1.065 139 D HN 0.034 nan 8.370 nan 0.000 0.486 140 G N 0.133 109.032 108.800 0.164 0.000 2.430 140 G HA2 0.124 4.062 3.960 -0.036 0.000 0.216 140 G HA3 0.124 4.062 3.960 -0.036 0.000 0.216 140 G C 0.600 175.678 174.900 0.297 0.000 1.146 140 G CA 0.219 45.430 45.100 0.184 0.000 0.793 140 G HN 0.287 nan 8.290 nan 0.000 0.537 141 L N -0.046 121.322 121.223 0.242 0.000 2.341 141 L HA 0.730 5.048 4.340 -0.036 0.000 0.267 141 L C -0.711 176.206 176.870 0.079 0.000 1.009 141 L CA -1.097 53.893 54.840 0.250 0.000 0.819 141 L CB 2.435 44.542 42.059 0.080 0.000 1.323 141 L HN 0.044 nan 8.230 nan 0.000 0.425 142 A N 2.376 125.197 122.820 0.003 0.000 2.335 142 A HA 0.741 5.039 4.320 -0.036 0.000 0.304 142 A C -1.048 176.395 177.584 -0.235 0.000 1.118 142 A CA -0.438 51.376 52.037 -0.371 0.000 0.757 142 A CB 1.474 19.969 19.000 -0.841 0.000 1.188 142 A HN 0.346 nan 8.150 nan 0.000 0.460 143 V N 3.321 122.947 119.914 -0.480 0.000 2.448 143 V HA 0.380 4.479 4.120 -0.036 0.000 0.295 143 V C -0.563 175.362 176.094 -0.281 0.000 1.025 143 V CA -0.575 61.455 62.300 -0.450 0.000 0.859 143 V CB 1.459 32.618 31.823 -1.108 0.000 0.988 143 V HN 0.799 nan 8.190 nan 0.000 0.431 144 L N 4.584 125.781 121.223 -0.043 0.000 2.265 144 L HA 0.739 5.057 4.340 -0.036 0.000 0.288 144 L C 0.676 177.615 176.870 0.114 0.000 1.058 144 L CA 0.505 55.351 54.840 0.011 0.000 0.809 144 L CB 0.918 43.008 42.059 0.053 0.000 1.179 144 L HN 0.765 nan 8.230 nan 0.000 0.429 145 G N 6.143 115.040 108.800 0.163 0.000 2.343 145 G HA2 0.634 4.572 3.960 -0.036 0.000 0.319 145 G HA3 0.634 4.572 3.960 -0.036 0.000 0.319 145 G C -0.871 173.983 174.900 -0.076 0.000 1.126 145 G CA -0.378 44.851 45.100 0.215 0.000 0.889 145 G HN 0.545 nan 8.290 nan 0.000 0.457 146 I N 1.756 122.261 120.570 -0.108 0.000 2.466 146 I HA 0.315 4.464 4.170 -0.036 0.000 0.289 146 I C -0.791 175.239 176.117 -0.144 0.000 1.026 146 I CA -0.650 60.564 61.300 -0.144 0.000 1.078 146 I CB 1.987 39.964 38.000 -0.037 0.000 1.249 146 I HN 0.240 nan 8.210 nan 0.000 0.429 147 F N 5.887 125.809 119.950 -0.048 0.000 2.382 147 F HA 0.415 4.921 4.527 -0.037 0.000 0.331 147 F C -0.030 175.711 175.800 -0.099 0.000 1.121 147 F CA -0.401 57.493 58.000 -0.178 0.000 1.183 147 F CB 0.697 39.237 39.000 -0.766 0.000 1.207 147 F HN 0.154 nan 8.300 nan 0.000 0.555 148 L N 2.884 124.253 121.223 0.244 0.000 2.333 148 L HA 0.435 4.753 4.340 -0.036 0.000 0.280 148 L C -0.384 176.633 176.870 0.245 0.000 1.004 148 L CA -0.679 54.289 54.840 0.212 0.000 0.820 148 L CB 1.689 43.893 42.059 0.243 0.000 1.247 148 L HN 0.585 nan 8.230 nan 0.000 0.416 149 K N 1.969 122.490 120.400 0.202 0.000 2.221 149 K HA 0.812 5.111 4.320 -0.036 0.000 0.243 149 K C -1.101 175.560 176.600 0.103 0.000 0.968 149 K CA -0.949 55.467 56.287 0.215 0.000 0.846 149 K CB 1.951 34.598 32.500 0.245 0.000 1.141 149 K HN 0.152 nan 8.250 nan 0.000 0.434 150 V N 1.550 121.504 119.914 0.066 0.000 2.461 150 V HA 0.494 4.592 4.120 -0.036 0.000 0.275 150 V C 0.532 176.638 176.094 0.020 0.000 1.047 150 V CA 0.613 62.925 62.300 0.019 0.000 0.955 150 V CB 0.409 32.232 31.823 -0.000 0.000 0.988 150 V HN 1.100 nan 8.190 nan 0.000 0.471 151 G N 3.476 112.282 108.800 0.009 0.000 2.947 151 G HA2 0.238 4.177 3.960 -0.036 0.000 0.115 151 G HA3 0.238 4.177 3.960 -0.036 0.000 0.115 151 G C -0.316 174.585 174.900 0.002 0.000 1.214 151 G CA -0.161 44.946 45.100 0.011 0.000 1.324 151 G HN 0.546 nan 8.290 nan 0.000 0.645 152 S N 0.726 116.431 115.700 0.008 0.000 2.585 152 S HA 0.585 5.033 4.470 -0.036 0.000 0.273 152 S C 0.691 175.292 174.600 0.002 0.000 1.339 152 S CA 0.217 58.420 58.200 0.005 0.000 1.028 152 S CB 1.243 64.450 63.200 0.010 0.000 0.906 152 S HN 1.183 nan 8.310 nan 0.000 0.528 153 A N 1.779 124.598 122.820 -0.001 0.000 2.445 153 A HA 0.404 4.703 4.320 -0.036 0.000 0.242 153 A C 0.165 177.759 177.584 0.017 0.000 1.075 153 A CA -0.169 51.867 52.037 -0.002 0.000 0.777 153 A CB 0.038 19.036 19.000 -0.003 0.000 1.013 153 A HN 0.615 nan 8.150 nan 0.000 0.493 154 K N 2.782 123.198 120.400 0.026 0.000 2.334 154 K HA 0.460 4.758 4.320 -0.036 0.000 0.265 154 K C -2.248 174.395 176.600 0.070 0.000 1.039 154 K CA -2.036 54.283 56.287 0.054 0.000 0.920 154 K CB 1.180 33.726 32.500 0.078 0.000 1.160 154 K HN 0.292 nan 8.250 nan 0.000 0.451 155 P HA -0.115 nan 4.420 nan 0.000 0.215 155 P C 0.940 178.306 177.300 0.110 0.000 1.153 155 P CA 1.172 64.314 63.100 0.070 0.000 0.853 155 P CB 0.221 31.950 31.700 0.049 0.000 0.788 156 G N -0.648 108.225 108.800 0.121 0.000 2.498 156 G HA2 -0.192 3.746 3.960 -0.036 0.000 0.219 156 G HA3 -0.192 3.746 3.960 -0.036 0.000 0.219 156 G C 1.309 176.412 174.900 0.340 0.000 1.119 156 G CA 0.231 45.433 45.100 0.170 0.000 0.766 156 G HN 0.246 nan 8.290 nan 0.000 0.552 157 L N -0.348 121.043 121.223 0.281 0.000 2.477 157 L HA 0.302 4.621 4.340 -0.036 0.000 0.220 157 L C 2.500 179.528 176.870 0.263 0.000 1.106 157 L CA 1.011 56.046 54.840 0.326 0.000 0.851 157 L CB 0.005 42.202 42.059 0.230 0.000 0.994 157 L HN 0.176 nan 8.230 nan 0.000 0.462 158 Q N 0.258 120.178 119.800 0.200 0.000 2.135 158 Q HA -0.251 4.067 4.340 -0.036 0.000 0.204 158 Q C 2.137 178.243 176.000 0.178 0.000 0.981 158 Q CA 1.907 57.796 55.803 0.143 0.000 0.856 158 Q CB -0.079 28.718 28.738 0.098 0.000 0.902 158 Q HN 0.446 nan 8.270 nan 0.000 0.425 159 K N -1.203 119.367 120.400 0.284 0.000 2.097 159 K HA -0.108 4.191 4.320 -0.036 0.000 0.206 159 K C 1.870 178.671 176.600 0.335 0.000 1.049 159 K CA 1.323 57.808 56.287 0.330 0.000 0.933 159 K CB -0.005 32.763 32.500 0.447 0.000 0.717 159 K HN 0.075 nan 8.250 nan 0.000 0.442 160 V N 0.390 120.461 119.914 0.262 0.000 2.307 160 V HA -0.215 3.884 4.120 -0.036 0.000 0.245 160 V C 2.170 178.190 176.094 -0.123 0.000 1.045 160 V CA 1.429 63.717 62.300 -0.021 0.000 1.024 160 V CB -0.309 31.542 31.823 0.047 0.000 0.651 160 V HN 0.072 nan 8.190 nan 0.000 0.449 161 V N 0.385 120.292 119.914 -0.012 0.000 2.332 161 V HA -0.291 3.807 4.120 -0.036 0.000 0.248 161 V C 2.241 178.284 176.094 -0.085 0.000 1.055 161 V CA 2.292 64.561 62.300 -0.051 0.000 1.038 161 V CB -0.724 31.097 31.823 -0.003 0.000 0.651 161 V HN 0.558 nan 8.190 nan 0.000 0.450 162 D N -0.716 119.670 120.400 -0.023 0.000 2.264 162 D HA -0.090 4.529 4.640 -0.036 0.000 0.208 162 D C 1.880 178.154 176.300 -0.044 0.000 0.966 162 D CA 0.957 54.947 54.000 -0.017 0.000 0.864 162 D CB 0.103 40.922 40.800 0.031 0.000 0.933 162 D HN 0.372 nan 8.370 nan 0.000 0.499 163 V N 0.497 120.363 119.914 -0.080 0.000 3.506 163 V HA 0.008 4.106 4.120 -0.036 0.000 0.263 163 V C 2.068 178.033 176.094 -0.215 0.000 1.203 163 V CA 0.297 62.530 62.300 -0.111 0.000 1.133 163 V CB -0.140 31.637 31.823 -0.077 0.000 0.802 163 V HN 0.129 nan 8.190 nan 0.000 0.459 164 L N -0.344 120.703 121.223 -0.293 0.000 2.081 164 L HA -0.200 4.119 4.340 -0.036 0.000 0.212 164 L C 2.316 179.057 176.870 -0.215 0.000 1.080 164 L CA 1.901 56.528 54.840 -0.355 0.000 0.754 164 L CB -0.807 40.989 42.059 -0.439 0.000 0.893 164 L HN 0.340 nan 8.230 nan 0.000 0.433 165 D N -0.137 120.176 120.400 -0.146 0.000 2.182 165 D HA -0.165 4.454 4.640 -0.036 0.000 0.201 165 D C 2.303 178.551 176.300 -0.086 0.000 0.986 165 D CA 1.841 55.784 54.000 -0.096 0.000 0.847 165 D CB 0.057 40.817 40.800 -0.067 0.000 0.942 165 D HN 0.402 nan 8.370 nan 0.000 0.467 166 S N 0.197 115.839 115.700 -0.096 0.000 2.562 166 S HA -0.041 4.408 4.470 -0.036 0.000 0.221 166 S C 1.423 175.971 174.600 -0.085 0.000 0.975 166 S CA -0.111 58.043 58.200 -0.076 0.000 0.918 166 S CB -0.402 62.763 63.200 -0.059 0.000 0.772 166 S HN 0.405 nan 8.310 nan 0.000 0.531 167 I N -2.509 117.990 120.570 -0.118 0.000 3.083 167 I HA 0.512 4.661 4.170 -0.036 0.000 0.336 167 I C 0.967 177.030 176.117 -0.091 0.000 1.497 167 I CA -0.754 60.483 61.300 -0.105 0.000 0.936 167 I CB 0.448 38.365 38.000 -0.140 0.000 1.671 167 I HN -0.060 nan 8.210 nan 0.000 0.535 168 K N 1.630 121.986 120.400 -0.075 0.000 2.103 168 K HA -0.061 4.237 4.320 -0.036 0.000 0.207 168 K C 0.778 177.359 176.600 -0.031 0.000 1.048 168 K CA 1.890 58.143 56.287 -0.057 0.000 0.930 168 K CB 0.088 32.561 32.500 -0.044 0.000 0.716 168 K HN 0.712 nan 8.250 nan 0.000 0.444 169 T N -1.718 112.822 114.554 -0.024 0.000 2.950 169 T HA 0.236 4.564 4.350 -0.036 0.000 0.288 169 T C -0.582 174.112 174.700 -0.011 0.000 1.035 169 T CA -1.102 60.992 62.100 -0.009 0.000 1.028 169 T CB 1.845 70.710 68.868 -0.005 0.000 1.109 169 T HN 0.060 nan 8.240 nan 0.000 0.514 170 K N 0.133 120.530 120.400 -0.006 0.000 2.511 170 K HA 0.291 4.589 4.320 -0.036 0.000 0.280 170 K C 1.406 177.991 176.600 -0.024 0.000 1.008 170 K CA 1.305 57.578 56.287 -0.022 0.000 1.050 170 K CB -0.634 31.845 32.500 -0.035 0.000 0.889 170 K HN 1.145 nan 8.250 nan 0.000 0.484 171 G N 3.105 111.889 108.800 -0.026 0.000 2.199 171 G HA2 -0.225 3.713 3.960 -0.036 0.000 0.254 171 G HA3 -0.225 3.713 3.960 -0.036 0.000 0.254 171 G C -0.267 174.621 174.900 -0.021 0.000 0.982 171 G CA 0.014 45.101 45.100 -0.022 0.000 0.632 171 G HN 0.579 nan 8.290 nan 0.000 0.529 172 K N 1.216 121.602 120.400 -0.024 0.000 2.270 172 K HA 0.561 4.859 4.320 -0.036 0.000 0.276 172 K C 0.412 176.989 176.600 -0.037 0.000 1.023 172 K CA 0.591 56.860 56.287 -0.030 0.000 0.955 172 K CB 1.587 34.065 32.500 -0.037 0.000 0.975 172 K HN 0.751 nan 8.250 nan 0.000 0.471 173 S N -0.309 115.368 115.700 -0.038 0.000 2.588 173 S HA 0.838 5.286 4.470 -0.036 0.000 0.275 173 S C -1.281 173.294 174.600 -0.042 0.000 1.130 173 S CA -0.934 57.239 58.200 -0.045 0.000 0.855 173 S CB 2.224 65.403 63.200 -0.036 0.000 1.116 173 S HN 0.673 nan 8.310 nan 0.000 0.472 174 A N 1.069 123.862 122.820 -0.044 0.000 2.549 174 A HA 0.678 4.977 4.320 -0.036 0.000 0.297 174 A C -1.398 176.198 177.584 0.021 0.000 1.061 174 A CA -0.832 51.196 52.037 -0.016 0.000 0.690 174 A CB 1.021 20.007 19.000 -0.023 0.000 1.287 174 A HN 0.809 nan 8.150 nan 0.000 0.402 175 D N 0.588 121.010 120.400 0.037 0.000 2.458 175 D HA 0.305 4.924 4.640 -0.036 0.000 0.243 175 D C -1.229 175.159 176.300 0.148 0.000 1.146 175 D CA 1.342 55.374 54.000 0.053 0.000 0.877 175 D CB 0.664 41.477 40.800 0.022 0.000 1.176 175 D HN 0.339 nan 8.370 nan 0.000 0.461 176 F N 2.044 121.943 119.950 -0.085 0.000 2.971 176 F HA 0.083 4.595 4.527 -0.025 0.000 0.373 176 F C -0.169 175.585 175.800 -0.077 0.000 1.288 176 F CA -0.556 57.391 58.000 -0.089 0.000 1.204 176 F CB 0.576 39.487 39.000 -0.148 0.000 1.852 176 F HN 0.083 nan 8.300 nan 0.000 0.624 177 T N -0.993 113.424 114.554 -0.228 0.000 2.934 177 T HA 0.389 4.717 4.350 -0.036 0.000 0.283 177 T C 0.323 174.890 174.700 -0.221 0.000 1.005 177 T CA -0.342 61.649 62.100 -0.182 0.000 1.041 177 T CB 1.369 70.183 68.868 -0.090 0.000 1.042 177 T HN 0.499 nan 8.240 nan 0.000 0.505 178 N N -1.120 117.510 118.700 -0.116 0.000 2.747 178 N HA -0.180 4.539 4.740 -0.036 0.000 0.249 178 N C -1.051 174.417 175.510 -0.071 0.000 1.107 178 N CA 0.484 53.489 53.050 -0.074 0.000 0.707 178 N CB -1.786 36.659 38.487 -0.071 0.000 1.054 178 N HN 0.659 nan 8.380 nan 0.000 0.555 179 F N 1.444 121.276 119.950 -0.197 0.000 2.408 179 F HA 0.405 4.915 4.527 -0.028 0.000 0.344 179 F C 0.098 175.982 175.800 0.139 0.000 1.112 179 F CA -1.042 56.906 58.000 -0.087 0.000 1.096 179 F CB 0.886 39.816 39.000 -0.116 0.000 1.129 179 F HN -0.033 nan 8.300 nan 0.000 0.486 180 D N 8.255 128.225 120.400 -0.715 0.000 2.349 180 D HA 0.306 4.924 4.640 -0.036 0.000 0.232 180 D C -1.912 174.096 176.300 -0.487 0.000 1.071 180 D CA -2.546 51.238 54.000 -0.360 0.000 0.832 180 D CB 1.907 42.572 40.800 -0.225 0.000 1.086 180 D HN 0.302 nan 8.370 nan 0.000 0.504 181 P HA 0.002 nan 4.420 nan 0.000 0.237 181 P C 0.948 178.315 177.300 0.112 0.000 1.178 181 P CA 0.226 63.389 63.100 0.106 0.000 0.766 181 P CB 0.442 32.194 31.700 0.088 0.000 0.876 182 R N -0.088 120.465 120.500 0.090 0.000 2.189 182 R HA 0.005 4.324 4.340 -0.036 0.000 0.223 182 R C 2.420 178.739 176.300 0.032 0.000 1.092 182 R CA 1.202 57.358 56.100 0.093 0.000 0.989 182 R CB -0.920 29.413 30.300 0.056 0.000 0.876 182 R HN 0.225 nan 8.270 nan 0.000 0.457 183 G N 0.339 109.128 108.800 -0.018 0.000 2.708 183 G HA2 -0.117 3.822 3.960 -0.036 0.000 0.210 183 G HA3 -0.117 3.822 3.960 -0.036 0.000 0.210 183 G C 1.122 176.065 174.900 0.071 0.000 1.141 183 G CA 0.217 45.321 45.100 0.006 0.000 0.788 183 G HN 0.187 nan 8.290 nan 0.000 0.531 184 L N -0.113 121.159 121.223 0.082 0.000 2.693 184 L HA 0.393 4.711 4.340 -0.036 0.000 0.235 184 L C 0.436 177.338 176.870 0.054 0.000 1.127 184 L CA -0.235 54.659 54.840 0.089 0.000 0.914 184 L CB 0.160 42.248 42.059 0.048 0.000 1.193 184 L HN 0.045 nan 8.230 nan 0.000 0.502 185 L N 1.506 122.755 121.223 0.043 0.000 2.375 185 L HA 0.367 4.685 4.340 -0.036 0.000 0.271 185 L C -1.827 175.049 176.870 0.010 0.000 1.107 185 L CA -1.852 52.999 54.840 0.018 0.000 0.806 185 L CB 0.478 42.536 42.059 -0.001 0.000 1.146 185 L HN -0.142 nan 8.230 nan 0.000 0.447 186 P HA 0.034 nan 4.420 nan 0.000 0.275 186 P C 0.148 177.436 177.300 -0.020 0.000 1.266 186 P CA -0.417 62.679 63.100 -0.006 0.000 0.793 186 P CB 0.887 32.580 31.700 -0.012 0.000 1.074 187 E N -0.122 120.064 120.200 -0.024 0.000 2.072 187 E HA -0.076 4.252 4.350 -0.036 0.000 0.191 187 E C 0.439 177.012 176.600 -0.045 0.000 0.985 187 E CA 0.593 56.974 56.400 -0.031 0.000 0.801 187 E CB 0.023 29.706 29.700 -0.027 0.000 0.750 187 E HN 0.363 nan 8.360 nan 0.000 0.452 188 S N -0.324 115.340 115.700 -0.060 0.000 2.554 188 S HA 0.299 4.748 4.470 -0.036 0.000 0.278 188 S C 0.384 174.941 174.600 -0.072 0.000 1.242 188 S CA -0.675 57.478 58.200 -0.079 0.000 1.051 188 S CB 1.032 64.157 63.200 -0.125 0.000 0.986 188 S HN 0.306 nan 8.310 nan 0.000 0.502 189 L N 2.847 124.038 121.223 -0.053 0.000 2.872 189 L HA 0.339 4.657 4.340 -0.036 0.000 0.245 189 L C -0.261 176.646 176.870 0.061 0.000 1.211 189 L CA -0.367 54.468 54.840 -0.008 0.000 1.013 189 L CB -0.009 42.042 42.059 -0.012 0.000 1.326 189 L HN 0.512 nan 8.230 nan 0.000 0.525 190 D N 1.304 121.663 120.400 -0.068 0.000 2.443 190 D HA 0.226 4.845 4.640 -0.036 0.000 0.239 190 D C -0.405 175.841 176.300 -0.091 0.000 1.136 190 D CA 0.743 54.652 54.000 -0.152 0.000 0.879 190 D CB 0.710 41.214 40.800 -0.493 0.000 1.195 190 D HN 0.139 nan 8.370 nan 0.000 0.443 191 Y N -1.399 118.871 120.300 -0.050 0.000 2.655 191 Y HA 0.639 5.168 4.550 -0.035 0.000 0.336 191 Y C -1.385 174.508 175.900 -0.013 0.000 1.154 191 Y CA -1.452 56.606 58.100 -0.070 0.000 1.055 191 Y CB 1.068 39.526 38.460 -0.003 0.000 1.295 191 Y HN 0.235 nan 8.280 nan 0.000 0.465 192 W N 0.552 122.110 121.300 0.430 0.000 2.706 192 W HA 0.644 5.282 4.660 -0.037 0.000 0.346 192 W C -0.783 175.983 176.519 0.412 0.000 1.071 192 W CA -0.756 56.776 57.345 0.311 0.000 1.206 192 W CB 2.329 31.940 29.460 0.253 0.000 1.413 192 W HN 0.709 nan 8.180 nan 0.000 0.542 193 T N 1.977 116.886 114.554 0.592 0.000 2.916 193 T HA 0.661 4.989 4.350 -0.036 0.000 0.305 193 T C -1.748 173.214 174.700 0.437 0.000 1.119 193 T CA -0.227 62.135 62.100 0.437 0.000 1.008 193 T CB 1.460 70.532 68.868 0.339 0.000 1.129 193 T HN 0.326 nan 8.240 nan 0.000 0.480 194 Y N 1.633 122.065 120.300 0.220 0.000 2.641 194 Y HA 0.765 5.293 4.550 -0.037 0.000 0.333 194 Y C -3.283 172.742 175.900 0.208 0.000 1.174 194 Y CA -2.589 55.618 58.100 0.180 0.000 1.057 194 Y CB 0.607 39.157 38.460 0.150 0.000 1.322 194 Y HN 0.392 nan 8.280 nan 0.000 0.457 195 P HA 0.533 nan 4.420 nan 0.000 0.287 195 P C -0.422 176.953 177.300 0.126 0.000 1.281 195 P CA 0.378 63.508 63.100 0.050 0.000 0.781 195 P CB 1.850 33.614 31.700 0.107 0.000 0.903 196 G N 1.609 110.478 108.800 0.114 0.000 2.896 196 G HA2 0.650 4.588 3.960 -0.036 0.000 0.247 196 G HA3 0.650 4.588 3.960 -0.036 0.000 0.247 196 G C -1.014 174.057 174.900 0.286 0.000 1.187 196 G CA -0.328 44.955 45.100 0.305 0.000 0.837 196 G HN 0.654 nan 8.290 nan 0.000 0.559 197 S N -1.451 114.500 115.700 0.417 0.000 2.720 197 S HA 0.708 5.156 4.470 -0.036 0.000 0.287 197 S C -0.560 174.260 174.600 0.367 0.000 1.168 197 S CA -0.782 57.587 58.200 0.282 0.000 0.832 197 S CB 0.963 64.272 63.200 0.181 0.000 1.166 197 S HN 0.665 nan 8.310 nan 0.000 0.493 198 L N 1.136 122.471 121.223 0.188 0.000 2.483 198 L HA 0.406 4.725 4.340 -0.036 0.000 0.276 198 L C 1.361 178.349 176.870 0.197 0.000 1.213 198 L CA -0.047 54.905 54.840 0.187 0.000 0.843 198 L CB 0.413 42.494 42.059 0.037 0.000 1.107 198 L HN 1.012 nan 8.230 nan 0.000 0.487 199 A N 1.342 124.324 122.820 0.270 0.000 2.308 199 A HA 0.175 4.474 4.320 -0.036 0.000 0.217 199 A C 0.733 178.416 177.584 0.165 0.000 1.216 199 A CA 0.291 52.466 52.037 0.230 0.000 0.864 199 A CB -0.246 18.894 19.000 0.234 0.000 0.902 199 A HN 0.772 nan 8.150 nan 0.000 0.499 200 T N -3.083 111.429 114.554 -0.070 0.000 2.924 200 T HA 0.609 4.937 4.350 -0.036 0.000 0.291 200 T C -3.312 170.798 174.700 -0.984 0.000 1.045 200 T CA -2.494 59.240 62.100 -0.611 0.000 1.015 200 T CB 1.617 70.229 68.868 -0.426 0.000 1.103 200 T HN -0.146 nan 8.240 nan 0.000 0.496 201 P HA 0.112 nan 4.420 nan 0.000 0.265 201 P C -1.566 175.057 177.300 -1.127 0.000 1.187 201 P CA -0.999 60.982 63.100 -1.865 0.000 0.766 201 P CB 0.107 30.000 31.700 -3.013 0.000 0.820 202 P HA 0.045 nan 4.420 nan 0.000 0.249 202 P C 0.192 177.224 177.300 -0.447 0.000 1.241 202 P CA 0.346 63.016 63.100 -0.716 0.000 0.781 202 P CB -0.072 31.478 31.700 -0.250 0.000 1.088 203 L N -2.844 118.141 121.223 -0.397 0.000 4.001 203 L HA -0.206 4.112 4.340 -0.036 0.000 0.413 203 L C 0.454 177.289 176.870 -0.057 0.000 1.185 203 L CA 0.065 54.802 54.840 -0.171 0.000 0.963 203 L CB -2.330 39.648 42.059 -0.134 0.000 1.976 203 L HN 0.088 nan 8.230 nan 0.000 0.939 204 L N 0.827 122.010 121.223 -0.068 0.000 2.485 204 L HA 0.014 4.332 4.340 -0.036 0.000 0.275 204 L C 1.245 178.116 176.870 0.002 0.000 1.207 204 L CA 0.436 55.254 54.840 -0.035 0.000 0.855 204 L CB 0.210 42.227 42.059 -0.071 0.000 1.114 204 L HN 0.162 nan 8.230 nan 0.000 0.485 205 E N 2.393 122.601 120.200 0.013 0.000 2.122 205 E HA 0.082 4.411 4.350 -0.036 0.000 0.288 205 E C 0.150 176.759 176.600 0.015 0.000 1.260 205 E CA -0.240 56.184 56.400 0.040 0.000 1.344 205 E CB 0.090 29.820 29.700 0.051 0.000 1.337 205 E HN 0.705 nan 8.360 nan 0.000 0.484 206 C N -1.155 118.144 119.300 -0.002 0.000 3.240 206 C HA 0.430 4.869 4.460 -0.036 0.000 0.271 206 C C 0.335 175.306 174.990 -0.032 0.000 1.534 206 C CA -0.651 58.348 59.018 -0.032 0.000 1.796 206 C CB -1.018 26.671 27.740 -0.084 0.000 2.892 206 C HN 0.137 nan 8.230 nan 0.000 0.566 207 V N 1.607 121.496 119.914 -0.041 0.000 2.555 207 V HA 0.520 4.619 4.120 -0.036 0.000 0.302 207 V C 0.053 176.035 176.094 -0.186 0.000 1.038 207 V CA 0.221 62.416 62.300 -0.174 0.000 0.887 207 V CB 1.876 33.480 31.823 -0.365 0.000 0.991 207 V HN 0.424 nan 8.190 nan 0.000 0.434 208 T N 4.027 118.425 114.554 -0.261 0.000 2.753 208 T HA 0.335 4.663 4.350 -0.036 0.000 0.297 208 T C -0.619 173.851 174.700 -0.383 0.000 0.981 208 T CA -0.070 61.884 62.100 -0.243 0.000 0.956 208 T CB 0.141 68.881 68.868 -0.213 0.000 0.936 208 T HN 0.557 nan 8.240 nan 0.000 0.463 209 W N 3.448 124.519 121.300 -0.382 0.000 2.315 209 W HA 0.575 5.211 4.660 -0.040 0.000 0.316 209 W C -0.002 176.381 176.519 -0.226 0.000 1.211 209 W CA -0.756 56.377 57.345 -0.353 0.000 1.201 209 W CB 0.566 29.675 29.460 -0.586 0.000 1.184 209 W HN 0.454 nan 8.180 nan 0.000 0.544 210 I N 4.380 124.983 120.570 0.054 0.000 2.448 210 I HA 0.206 4.354 4.170 -0.036 0.000 0.281 210 I C -0.843 175.341 176.117 0.113 0.000 1.027 210 I CA -0.830 60.475 61.300 0.008 0.000 1.111 210 I CB 0.903 38.740 38.000 -0.272 0.000 1.236 210 I HN -0.083 nan 8.210 nan 0.000 0.452 211 V N 6.931 126.989 119.914 0.239 0.000 2.370 211 V HA 0.379 4.477 4.120 -0.036 0.000 0.283 211 V C 0.333 176.582 176.094 0.259 0.000 1.023 211 V CA -0.621 61.785 62.300 0.177 0.000 0.857 211 V CB 1.622 33.517 31.823 0.120 0.000 0.985 211 V HN 0.485 nan 8.190 nan 0.000 0.443 212 L N 4.456 125.732 121.223 0.089 0.000 2.380 212 L HA 0.289 4.608 4.340 -0.036 0.000 0.273 212 L C 1.678 178.600 176.870 0.087 0.000 1.138 212 L CA -0.092 54.781 54.840 0.054 0.000 0.832 212 L CB 0.537 42.594 42.059 -0.003 0.000 1.124 212 L HN 0.719 nan 8.230 nan 0.000 0.454 213 K N 2.552 122.854 120.400 -0.164 0.000 2.057 213 K HA -0.117 4.181 4.320 -0.036 0.000 0.207 213 K C 0.707 177.294 176.600 -0.022 0.000 1.049 213 K CA 1.111 57.219 56.287 -0.298 0.000 0.931 213 K CB 0.222 32.202 32.500 -0.868 0.000 0.714 213 K HN 0.637 nan 8.250 nan 0.000 0.440 214 E N 1.949 122.106 120.200 -0.071 0.000 2.194 214 E HA 0.164 4.492 4.350 -0.036 0.000 0.284 214 E C -2.402 174.217 176.600 0.032 0.000 1.035 214 E CA -2.759 53.628 56.400 -0.022 0.000 0.836 214 E CB 1.061 30.720 29.700 -0.068 0.000 1.070 214 E HN 0.113 nan 8.360 nan 0.000 0.401 215 P HA 0.166 nan 4.420 nan 0.000 0.276 215 P C -0.410 176.916 177.300 0.044 0.000 1.252 215 P CA -0.219 62.898 63.100 0.028 0.000 0.802 215 P CB 0.534 32.206 31.700 -0.047 0.000 1.035 216 I N -2.774 117.833 120.570 0.062 0.000 2.676 216 I HA 0.603 4.751 4.170 -0.036 0.000 0.309 216 I C -0.269 175.895 176.117 0.078 0.000 0.990 216 I CA -0.655 60.685 61.300 0.067 0.000 1.168 216 I CB 1.775 39.823 38.000 0.080 0.000 1.343 216 I HN 0.023 nan 8.210 nan 0.000 0.482 217 S N 2.964 118.702 115.700 0.063 0.000 2.525 217 S HA 0.719 5.168 4.470 -0.036 0.000 0.290 217 S C -0.292 174.331 174.600 0.040 0.000 1.152 217 S CA -0.649 57.584 58.200 0.056 0.000 1.072 217 S CB 1.805 65.029 63.200 0.040 0.000 1.027 217 S HN 0.653 nan 8.310 nan 0.000 0.500 218 V N 0.561 120.485 119.914 0.016 0.000 3.001 218 V HA 0.903 5.002 4.120 -0.036 0.000 0.314 218 V C -0.005 176.059 176.094 -0.050 0.000 1.099 218 V CA -1.063 61.218 62.300 -0.030 0.000 0.989 218 V CB 1.596 33.364 31.823 -0.092 0.000 1.040 218 V HN 0.860 nan 8.190 nan 0.000 0.434 219 S N 0.871 116.529 115.700 -0.070 0.000 2.652 219 S HA 0.356 4.804 4.470 -0.036 0.000 0.270 219 S C 1.306 175.845 174.600 -0.101 0.000 1.243 219 S CA 0.351 58.512 58.200 -0.064 0.000 0.999 219 S CB 1.270 64.440 63.200 -0.050 0.000 0.973 219 S HN 1.322 nan 8.310 nan 0.000 0.544 220 S N 0.601 116.257 115.700 -0.074 0.000 2.387 220 S HA -0.169 4.280 4.470 -0.036 0.000 0.230 220 S C 1.553 176.091 174.600 -0.104 0.000 1.035 220 S CA 1.922 60.075 58.200 -0.078 0.000 1.014 220 S CB -0.846 62.327 63.200 -0.045 0.000 0.836 220 S HN 0.799 nan 8.310 nan 0.000 0.466 221 E N 1.051 121.196 120.200 -0.091 0.000 2.106 221 E HA -0.095 4.233 4.350 -0.036 0.000 0.192 221 E C 2.334 178.849 176.600 -0.143 0.000 0.984 221 E CA 1.113 57.457 56.400 -0.093 0.000 0.806 221 E CB -0.248 29.414 29.700 -0.065 0.000 0.750 221 E HN 0.620 nan 8.360 nan 0.000 0.458 222 Q N 0.065 119.757 119.800 -0.181 0.000 2.016 222 Q HA -0.109 4.210 4.340 -0.036 0.000 0.200 222 Q C 2.275 177.966 176.000 -0.515 0.000 0.978 222 Q CA 1.602 57.240 55.803 -0.276 0.000 0.833 222 Q CB -0.099 28.491 28.738 -0.246 0.000 0.895 222 Q HN 0.191 nan 8.270 nan 0.000 0.427 223 V N 1.326 120.915 119.914 -0.541 0.000 2.490 223 V HA -0.248 3.850 4.120 -0.036 0.000 0.250 223 V C 2.231 178.080 176.094 -0.409 0.000 1.061 223 V CA 1.349 63.228 62.300 -0.702 0.000 1.064 223 V CB -0.613 30.963 31.823 -0.410 0.000 0.670 223 V HN 0.333 nan 8.190 nan 0.000 0.461 224 L N -0.326 120.760 121.223 -0.228 0.000 2.043 224 L HA -0.246 4.073 4.340 -0.036 0.000 0.212 224 L C 2.630 179.442 176.870 -0.097 0.000 1.075 224 L CA 1.833 56.605 54.840 -0.114 0.000 0.752 224 L CB -0.588 41.426 42.059 -0.075 0.000 0.891 224 L HN 0.299 nan 8.230 nan 0.000 0.432 225 K N -0.891 119.431 120.400 -0.130 0.000 2.147 225 K HA -0.145 4.154 4.320 -0.036 0.000 0.205 225 K C 2.039 178.623 176.600 -0.028 0.000 1.049 225 K CA 1.079 57.321 56.287 -0.076 0.000 0.936 225 K CB -0.142 32.311 32.500 -0.078 0.000 0.722 225 K HN 0.101 nan 8.250 nan 0.000 0.446 226 F N 1.422 121.124 119.950 -0.413 0.000 2.171 226 F HA -0.089 4.423 4.527 -0.024 0.000 0.300 226 F C 1.934 177.535 175.800 -0.331 0.000 1.090 226 F CA 1.088 58.678 58.000 -0.684 0.000 1.293 226 F CB -0.591 37.560 39.000 -1.415 0.000 1.013 226 F HN -0.063 nan 8.300 nan 0.000 0.486 227 R N 0.327 120.869 120.500 0.070 0.000 2.339 227 R HA -0.056 4.262 4.340 -0.036 0.000 0.199 227 R C 1.455 177.837 176.300 0.137 0.000 1.018 227 R CA 0.442 56.687 56.100 0.241 0.000 1.036 227 R CB -0.193 30.215 30.300 0.181 0.000 0.899 227 R HN 0.293 nan 8.270 nan 0.000 0.473 228 K N 0.285 120.722 120.400 0.062 0.000 2.374 228 K HA 0.146 4.445 4.320 -0.036 0.000 0.196 228 K C 0.428 177.035 176.600 0.012 0.000 1.023 228 K CA 0.090 56.391 56.287 0.023 0.000 1.103 228 K CB 0.403 32.898 32.500 -0.009 0.000 0.848 228 K HN 0.087 nan 8.250 nan 0.000 0.528 229 L N 1.155 122.400 121.223 0.036 0.000 2.475 229 L HA 0.107 4.425 4.340 -0.036 0.000 0.253 229 L C 0.084 176.942 176.870 -0.019 0.000 1.198 229 L CA -0.216 54.633 54.840 0.016 0.000 0.814 229 L CB 0.450 42.558 42.059 0.082 0.000 1.134 229 L HN 0.100 nan 8.230 nan 0.000 0.478 230 N N -0.596 118.084 118.700 -0.033 0.000 2.269 230 N HA 0.279 4.997 4.740 -0.036 0.000 0.304 230 N C -0.113 175.383 175.510 -0.024 0.000 1.072 230 N CA -0.709 52.319 53.050 -0.036 0.000 0.802 230 N CB 1.809 40.304 38.487 0.013 0.000 1.348 230 N HN 0.351 nan 8.380 nan 0.000 0.484 231 F N 0.625 120.594 119.950 0.032 0.000 2.234 231 F HA -0.029 4.454 4.527 -0.074 0.000 0.296 231 F C 1.646 177.416 175.800 -0.050 0.000 1.089 231 F CA 0.352 58.344 58.000 -0.014 0.000 1.343 231 F CB -0.235 38.767 39.000 0.003 0.000 1.040 231 F HN 0.501 nan 8.300 nan 0.000 0.498 232 N N 0.702 119.506 118.700 0.174 0.000 2.424 232 N HA 0.172 4.891 4.740 -0.036 0.000 0.257 232 N C 0.443 175.975 175.510 0.036 0.000 1.250 232 N CA 0.254 53.351 53.050 0.079 0.000 0.946 232 N CB 0.740 39.270 38.487 0.071 0.000 1.175 232 N HN 0.098 nan 8.380 nan 0.000 0.477 233 G N -0.637 108.172 108.800 0.015 0.000 2.537 233 G HA2 0.120 4.059 3.960 -0.036 0.000 0.273 233 G HA3 0.120 4.059 3.960 -0.036 0.000 0.273 233 G C -0.341 174.562 174.900 0.005 0.000 1.189 233 G CA -0.557 44.544 45.100 0.002 0.000 0.881 233 G HN 0.752 nan 8.290 nan 0.000 0.535 234 E N -0.534 119.665 120.200 -0.000 0.000 2.442 234 E HA 0.297 4.625 4.350 -0.036 0.000 0.262 234 E C 1.403 178.004 176.600 0.001 0.000 1.004 234 E CA 0.976 57.375 56.400 -0.001 0.000 0.928 234 E CB 0.100 29.797 29.700 -0.005 0.000 0.937 234 E HN 1.042 nan 8.360 nan 0.000 0.446 235 G N 3.185 111.986 108.800 0.002 0.000 2.155 235 G HA2 -0.311 3.628 3.960 -0.036 0.000 0.257 235 G HA3 -0.311 3.628 3.960 -0.036 0.000 0.257 235 G C -0.110 174.792 174.900 0.004 0.000 0.983 235 G CA 0.716 45.817 45.100 0.002 0.000 0.676 235 G HN 0.581 nan 8.290 nan 0.000 0.528 236 E N 0.128 120.332 120.200 0.007 0.000 2.249 236 E HA 0.524 4.852 4.350 -0.036 0.000 0.263 236 E C -2.469 174.141 176.600 0.017 0.000 0.950 236 E CA -2.282 54.123 56.400 0.010 0.000 0.827 236 E CB 1.262 30.968 29.700 0.010 0.000 1.220 236 E HN 0.083 nan 8.360 nan 0.000 0.411 237 P HA -0.038 nan 4.420 nan 0.000 0.264 237 P C -0.872 176.452 177.300 0.040 0.000 1.193 237 P CA 0.169 63.284 63.100 0.025 0.000 0.763 237 P CB 0.375 32.088 31.700 0.022 0.000 0.810 238 E N 2.691 122.915 120.200 0.041 0.000 2.351 238 E HA 0.018 4.347 4.350 -0.036 0.000 0.266 238 E C -0.627 176.019 176.600 0.077 0.000 1.031 238 E CA -0.008 56.424 56.400 0.053 0.000 0.911 238 E CB 0.254 29.979 29.700 0.041 0.000 0.986 238 E HN 0.374 nan 8.360 nan 0.000 0.446 239 E N 4.764 125.030 120.200 0.110 0.000 2.279 239 E HA 0.244 4.572 4.350 -0.036 0.000 0.252 239 E C -0.680 176.017 176.600 0.161 0.000 0.894 239 E CA -0.434 56.071 56.400 0.176 0.000 0.785 239 E CB 1.299 31.156 29.700 0.262 0.000 1.237 239 E HN 0.441 nan 8.360 nan 0.000 0.418 240 L N 2.688 123.975 121.223 0.107 0.000 2.485 240 L HA 0.177 4.495 4.340 -0.036 0.000 0.275 240 L C 0.561 177.305 176.870 -0.209 0.000 1.207 240 L CA 0.094 54.939 54.840 0.009 0.000 0.855 240 L CB 0.334 42.427 42.059 0.057 0.000 1.114 240 L HN 0.551 nan 8.230 nan 0.000 0.485 241 M N 5.576 124.915 119.600 -0.436 0.000 2.383 241 M HA 0.355 4.814 4.480 -0.036 0.000 0.337 241 M C -0.837 175.235 176.300 -0.380 0.000 1.422 241 M CA -0.348 54.308 55.300 -1.074 0.000 1.333 241 M CB -0.032 32.196 32.600 -0.620 0.000 1.488 241 M HN 0.463 nan 8.290 nan 0.000 0.454 242 V N 1.092 120.803 119.914 -0.339 0.000 3.114 242 V HA 0.553 4.652 4.120 -0.036 0.000 0.308 242 V C -0.485 175.591 176.094 -0.029 0.000 1.168 242 V CA -0.948 61.311 62.300 -0.067 0.000 1.015 242 V CB 1.956 33.872 31.823 0.156 0.000 1.050 242 V HN 0.752 nan 8.190 nan 0.000 0.433 243 D N 2.454 122.860 120.400 0.009 0.000 2.697 243 D HA -0.152 4.466 4.640 -0.036 0.000 0.238 243 D C 0.257 176.358 176.300 -0.331 0.000 1.152 243 D CA 1.404 55.439 54.000 0.058 0.000 0.666 243 D CB -0.837 40.002 40.800 0.063 0.000 1.037 243 D HN 1.077 nan 8.370 nan 0.000 0.423 244 N N 0.312 118.753 118.700 -0.431 0.000 2.758 244 N HA 0.059 4.778 4.740 -0.036 0.000 0.293 244 N C -0.131 175.059 175.510 -0.533 0.000 1.273 244 N CA -0.591 51.824 53.050 -1.059 0.000 1.022 244 N CB -0.402 37.650 38.487 -0.726 0.000 1.334 244 N HN 0.434 nan 8.380 nan 0.000 0.519 245 W N -0.511 120.617 121.300 -0.286 0.000 2.736 245 W HA 0.544 5.181 4.660 -0.037 0.000 0.335 245 W C -0.457 176.160 176.519 0.164 0.000 1.059 245 W CA -1.091 56.270 57.345 0.028 0.000 1.226 245 W CB 0.736 30.221 29.460 0.042 0.000 1.416 245 W HN -0.132 nan 8.180 nan 0.000 0.505 246 R N 3.368 124.092 120.500 0.373 0.000 2.404 246 R HA 0.422 4.741 4.340 -0.036 0.000 0.291 246 R C -2.174 174.274 176.300 0.247 0.000 1.025 246 R CA -1.399 54.803 56.100 0.170 0.000 0.991 246 R CB 1.170 31.577 30.300 0.179 0.000 1.053 246 R HN 0.121 nan 8.270 nan 0.000 0.479 247 P HA 0.073 nan 4.420 nan 0.000 0.274 247 P C -1.092 176.251 177.300 0.071 0.000 1.246 247 P CA -0.326 62.910 63.100 0.225 0.000 0.795 247 P CB 0.595 32.358 31.700 0.104 0.000 1.006 248 A N 1.946 124.793 122.820 0.045 0.000 2.540 248 A HA 0.133 4.432 4.320 -0.036 0.000 0.239 248 A C 0.321 177.878 177.584 -0.045 0.000 1.061 248 A CA 0.212 52.225 52.037 -0.040 0.000 0.758 248 A CB -0.459 18.511 19.000 -0.050 0.000 0.991 248 A HN 0.420 nan 8.150 nan 0.000 0.502 249 Q N 1.047 120.809 119.800 -0.064 0.000 2.248 249 Q HA 0.478 4.796 4.340 -0.036 0.000 0.263 249 Q C -2.519 173.450 176.000 -0.052 0.000 1.007 249 Q CA -2.072 53.703 55.803 -0.047 0.000 0.877 249 Q CB 0.465 29.188 28.738 -0.024 0.000 1.315 249 Q HN 0.487 nan 8.270 nan 0.000 0.454 250 P HA 0.008 nan 4.420 nan 0.000 0.268 250 P C 0.499 177.778 177.300 -0.035 0.000 1.204 250 P CA -0.158 62.920 63.100 -0.037 0.000 0.768 250 P CB 0.534 32.219 31.700 -0.024 0.000 0.842 251 L N 3.285 124.479 121.223 -0.050 0.000 2.156 251 L HA -0.075 4.243 4.340 -0.036 0.000 0.208 251 L C 1.151 178.017 176.870 -0.008 0.000 1.095 251 L CA 1.581 56.391 54.840 -0.050 0.000 0.770 251 L CB -0.783 41.228 42.059 -0.080 0.000 0.914 251 L HN 0.450 nan 8.230 nan 0.000 0.439 252 K N -1.187 119.209 120.400 -0.006 0.000 1.882 252 K HA -0.344 3.954 4.320 -0.036 0.000 0.199 252 K C 0.360 176.969 176.600 0.015 0.000 1.562 252 K CA 1.696 57.987 56.287 0.008 0.000 0.515 252 K CB -1.241 31.270 32.500 0.018 0.000 0.682 252 K HN 0.245 nan 8.250 nan 0.000 0.843 253 N N 2.136 120.852 118.700 0.027 0.000 2.652 253 N HA 0.077 4.796 4.740 -0.036 0.000 0.259 253 N C -0.692 174.844 175.510 0.044 0.000 1.240 253 N CA 0.390 53.458 53.050 0.031 0.000 0.951 253 N CB 0.087 38.593 38.487 0.032 0.000 1.281 253 N HN 0.149 nan 8.380 nan 0.000 0.507 254 R N -0.030 120.498 120.500 0.046 0.000 2.803 254 R HA 0.372 4.691 4.340 -0.036 0.000 0.276 254 R C -0.551 175.782 176.300 0.055 0.000 0.978 254 R CA -0.857 55.286 56.100 0.073 0.000 0.939 254 R CB 1.725 32.098 30.300 0.122 0.000 1.179 254 R HN 0.178 nan 8.270 nan 0.000 0.472 255 Q N 2.397 122.243 119.800 0.078 0.000 2.333 255 Q HA 0.423 4.741 4.340 -0.036 0.000 0.267 255 Q C -1.167 174.893 176.000 0.100 0.000 1.012 255 Q CA -0.553 55.288 55.803 0.064 0.000 0.824 255 Q CB 1.372 30.145 28.738 0.058 0.000 1.290 255 Q HN 0.544 nan 8.270 nan 0.000 0.449 256 I N 3.791 124.405 120.570 0.073 0.000 2.365 256 I HA 0.307 4.456 4.170 -0.036 0.000 0.291 256 I C -0.178 176.026 176.117 0.146 0.000 1.004 256 I CA -0.528 60.848 61.300 0.126 0.000 1.311 256 I CB 1.226 39.235 38.000 0.016 0.000 1.401 256 I HN 0.525 nan 8.210 nan 0.000 0.491 257 K N 5.137 125.656 120.400 0.198 0.000 2.164 257 K HA 0.769 5.067 4.320 -0.036 0.000 0.258 257 K C -0.691 176.009 176.600 0.165 0.000 0.951 257 K CA -0.679 55.687 56.287 0.132 0.000 0.844 257 K CB 2.160 34.714 32.500 0.089 0.000 1.099 257 K HN 0.665 nan 8.250 nan 0.000 0.435 258 A N 0.800 123.629 122.820 0.014 0.000 2.337 258 A HA 0.290 4.588 4.320 -0.036 0.000 0.329 258 A C 0.659 178.042 177.584 -0.334 0.000 1.146 258 A CA -0.646 51.261 52.037 -0.218 0.000 0.800 258 A CB 1.014 19.704 19.000 -0.517 0.000 1.220 258 A HN 0.774 nan 8.150 nan 0.000 0.472 259 S N 0.628 116.032 115.700 -0.495 0.000 2.593 259 S HA 0.332 4.780 4.470 -0.036 0.000 0.217 259 S C 0.144 174.746 174.600 0.004 0.000 0.966 259 S CA 0.329 58.265 58.200 -0.439 0.000 0.914 259 S CB -0.785 61.811 63.200 -1.007 0.000 0.776 259 S HN 1.202 nan 8.310 nan 0.000 0.523 260 F N 0.231 120.173 119.950 -0.014 0.000 2.664 260 F HA 0.844 5.349 4.527 -0.036 0.000 0.317 260 F C -0.760 174.955 175.800 -0.141 0.000 1.108 260 F CA -1.438 56.527 58.000 -0.058 0.000 0.957 260 F CB 1.110 39.992 39.000 -0.196 0.000 1.365 260 F HN -0.042 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.219 120.400 -0.302 0.000 2.780 261 K HA 0.000 4.298 4.320 -0.036 0.000 0.191 261 K CA 0.000 56.052 56.287 -0.391 0.000 0.838 261 K CB 0.000 32.110 32.500 -0.650 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543