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 2aw1_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASF 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 0.000 175.263 175.328 -0.108 0.000 0.993 3 H CA 0.000 55.940 56.048 -0.180 0.000 1.023 3 H CB 0.000 29.698 29.762 -0.106 0.000 1.292 4 H N 0.892 119.845 119.070 -0.195 0.000 2.488 4 H HA 0.314 4.843 4.556 -0.046 0.000 0.347 4 H C 0.494 175.703 175.328 -0.199 0.000 1.174 4 H CA -0.650 55.317 56.048 -0.135 0.000 1.307 4 H CB 0.480 30.151 29.762 -0.152 0.000 1.517 4 H HN 0.473 nan 8.280 nan 0.000 0.554 5 W N 1.768 123.118 121.300 0.082 0.000 2.148 5 W HA 0.498 5.139 4.660 -0.032 0.000 0.347 5 W C -0.405 176.144 176.519 0.051 0.000 1.288 5 W CA -0.048 57.307 57.345 0.016 0.000 1.252 5 W CB -0.105 29.219 29.460 -0.227 0.000 1.156 5 W HN 0.937 nan 8.180 nan 0.000 0.580 6 G N 1.279 110.236 108.800 0.261 0.000 2.604 6 G HA2 0.372 4.290 3.960 -0.071 0.000 0.242 6 G HA3 0.372 4.290 3.960 -0.071 0.000 0.242 6 G C -1.822 173.048 174.900 -0.049 0.000 1.208 6 G CA -0.742 44.307 45.100 -0.084 0.000 0.912 6 G HN 0.469 nan 8.290 nan 0.000 0.502 7 Y N 0.872 121.167 120.300 -0.008 0.000 2.682 7 Y HA 0.474 4.974 4.550 -0.084 0.000 0.251 7 Y C 1.446 177.293 175.900 -0.087 0.000 1.172 7 Y CA -0.136 57.957 58.100 -0.013 0.000 1.186 7 Y CB 1.065 39.499 38.460 -0.043 0.000 1.216 7 Y HN 0.655 nan 8.280 nan 0.000 0.540 8 G N 0.307 109.115 108.800 0.013 0.000 2.557 8 G HA2 0.124 4.041 3.960 -0.071 0.000 0.292 8 G HA3 0.124 4.041 3.960 -0.071 0.000 0.292 8 G C 0.855 175.743 174.900 -0.020 0.000 1.237 8 G CA -0.467 44.635 45.100 0.003 0.000 0.978 8 G HN 0.250 nan 8.290 nan 0.000 0.498 9 K N -1.329 119.025 120.400 -0.076 0.000 2.148 9 K HA -0.091 4.187 4.320 -0.071 0.000 0.204 9 K C 1.417 177.884 176.600 -0.222 0.000 1.050 9 K CA 1.320 57.495 56.287 -0.187 0.000 0.942 9 K CB -0.112 32.184 32.500 -0.338 0.000 0.724 9 K HN 0.577 nan 8.250 nan 0.000 0.446 10 H N -0.557 118.514 119.070 0.002 0.000 2.575 10 H HA 0.083 4.595 4.556 -0.073 0.000 0.267 10 H C 0.354 175.420 175.328 -0.437 0.000 0.966 10 H CA 0.676 56.610 56.048 -0.190 0.000 1.165 10 H CB 0.544 30.282 29.762 -0.040 0.000 1.433 10 H HN 0.468 nan 8.280 nan 0.000 0.544 11 N N -0.164 118.477 118.700 -0.097 0.000 2.142 11 N HA 0.058 4.755 4.740 -0.071 0.000 0.233 11 N C 0.796 176.436 175.510 0.217 0.000 1.335 11 N CA 0.038 53.080 53.050 -0.012 0.000 0.837 11 N CB -0.101 38.268 38.487 -0.196 0.000 1.238 11 N HN 0.039 nan 8.380 nan 0.000 0.501 12 G N 1.344 110.228 108.800 0.139 0.000 2.553 12 G HA2 0.298 4.216 3.960 -0.071 0.000 0.278 12 G HA3 0.298 4.216 3.960 -0.071 0.000 0.278 12 G C -1.463 173.051 174.900 -0.643 0.000 1.349 12 G CA -1.091 43.958 45.100 -0.086 0.000 1.037 12 G HN -0.075 nan 8.290 nan 0.000 0.508 13 P HA -0.143 nan 4.420 nan 0.000 0.218 13 P C 1.494 178.304 177.300 -0.818 0.000 1.152 13 P CA 1.217 63.271 63.100 -1.743 0.000 0.857 13 P CB 0.231 31.284 31.700 -1.078 0.000 0.787 14 E N -2.136 117.789 120.200 -0.458 0.000 2.478 14 E HA -0.120 4.188 4.350 -0.071 0.000 0.198 14 E C 1.519 178.011 176.600 -0.179 0.000 1.046 14 E CA 0.854 57.089 56.400 -0.276 0.000 0.870 14 E CB -0.610 28.913 29.700 -0.295 0.000 0.818 14 E HN 0.549 nan 8.360 nan 0.000 0.527 15 H N -1.914 117.135 119.070 -0.036 0.000 2.639 15 H HA 0.021 4.535 4.556 -0.069 0.000 0.267 15 H C 1.284 176.729 175.328 0.196 0.000 0.958 15 H CA -0.003 56.103 56.048 0.097 0.000 1.221 15 H CB 0.156 30.006 29.762 0.147 0.000 1.446 15 H HN 0.196 nan 8.280 nan 0.000 0.512 16 W N 2.030 123.436 121.300 0.176 0.000 2.331 16 W HA -0.184 4.434 4.660 -0.069 0.000 0.291 16 W C 2.447 179.061 176.519 0.158 0.000 1.214 16 W CA 1.520 58.962 57.345 0.162 0.000 1.228 16 W CB -1.363 28.121 29.460 0.041 0.000 1.135 16 W HN 0.583 nan 8.180 nan 0.000 0.537 17 H N -0.694 118.564 119.070 0.313 0.000 2.457 17 H HA -0.054 4.460 4.556 -0.070 0.000 0.297 17 H C 1.853 177.261 175.328 0.134 0.000 1.092 17 H CA 1.929 58.093 56.048 0.195 0.000 1.309 17 H CB -0.651 29.176 29.762 0.107 0.000 1.382 17 H HN 0.046 nan 8.280 nan 0.000 0.535 18 K N 0.027 120.132 120.400 -0.492 0.000 2.026 18 K HA -0.115 4.163 4.320 -0.071 0.000 0.208 18 K C 1.333 177.832 176.600 -0.169 0.000 1.048 18 K CA 1.546 57.640 56.287 -0.321 0.000 0.929 18 K CB 0.095 32.432 32.500 -0.272 0.000 0.713 18 K HN 0.349 nan 8.250 nan 0.000 0.439 19 D N -0.810 119.476 120.400 -0.189 0.000 2.271 19 D HA 0.023 4.621 4.640 -0.071 0.000 0.206 19 D C -0.289 175.516 176.300 -0.825 0.000 0.967 19 D CA 0.740 54.438 54.000 -0.503 0.000 0.867 19 D CB 0.401 40.810 40.800 -0.652 0.000 0.960 19 D HN 0.020 nan 8.370 nan 0.000 0.509 20 F N 0.809 120.755 119.950 -0.006 0.000 2.550 20 F HA 0.272 4.756 4.527 -0.072 0.000 0.348 20 F C -1.627 174.202 175.800 0.049 0.000 1.219 20 F CA -1.982 56.011 58.000 -0.013 0.000 1.203 20 F CB 1.730 40.677 39.000 -0.088 0.000 1.436 20 F HN -0.209 nan 8.300 nan 0.000 0.541 21 P HA -0.224 nan 4.420 nan 0.000 0.220 21 P C 1.812 179.202 177.300 0.149 0.000 1.144 21 P CA 1.165 64.355 63.100 0.151 0.000 0.800 21 P CB 0.587 32.341 31.700 0.090 0.000 0.772 22 I N 0.211 120.869 120.570 0.146 0.000 2.916 22 I HA -0.098 4.029 4.170 -0.071 0.000 0.267 22 I C 2.142 178.334 176.117 0.124 0.000 1.263 22 I CA 0.349 61.718 61.300 0.116 0.000 1.471 22 I CB -0.949 37.112 38.000 0.101 0.000 1.089 22 I HN -0.140 nan 8.210 nan 0.000 0.468 23 A N -0.159 122.764 122.820 0.171 0.000 2.076 23 A HA -0.188 4.090 4.320 -0.071 0.000 0.220 23 A C 2.021 179.676 177.584 0.120 0.000 1.160 23 A CA 1.418 53.562 52.037 0.179 0.000 0.653 23 A CB -0.469 18.702 19.000 0.285 0.000 0.801 23 A HN 0.498 nan 8.150 nan 0.000 0.455 24 K N -0.112 120.346 120.400 0.096 0.000 2.576 24 K HA 0.247 4.524 4.320 -0.071 0.000 0.209 24 K C 0.904 177.530 176.600 0.044 0.000 1.049 24 K CA 0.062 56.374 56.287 0.042 0.000 1.140 24 K CB 0.608 33.111 32.500 0.004 0.000 0.871 24 K HN 0.383 nan 8.250 nan 0.000 0.479 25 G N 0.882 109.720 108.800 0.063 0.000 2.631 25 G HA2 -0.053 3.865 3.960 -0.071 0.000 0.271 25 G HA3 -0.053 3.865 3.960 -0.071 0.000 0.271 25 G C 0.554 175.487 174.900 0.055 0.000 1.302 25 G CA -0.303 44.834 45.100 0.060 0.000 1.002 25 G HN 0.110 nan 8.290 nan 0.000 0.519 26 E N -0.566 119.669 120.200 0.058 0.000 2.442 26 E HA -0.007 4.301 4.350 -0.071 0.000 0.195 26 E C 1.250 177.898 176.600 0.080 0.000 1.030 26 E CA 0.331 56.766 56.400 0.058 0.000 0.869 26 E CB 0.280 30.012 29.700 0.053 0.000 0.857 26 E HN 0.644 nan 8.360 nan 0.000 0.505 27 R N 0.434 120.994 120.500 0.100 0.000 2.638 27 R HA 0.276 4.573 4.340 -0.071 0.000 0.269 27 R C -0.159 176.243 176.300 0.169 0.000 1.393 27 R CA -0.418 55.769 56.100 0.145 0.000 1.531 27 R CB 0.341 30.732 30.300 0.152 0.000 1.327 27 R HN -0.234 nan 8.270 nan 0.000 0.709 28 Q N 0.901 120.783 119.800 0.137 0.000 2.260 28 Q HA 0.413 4.710 4.340 -0.071 0.000 0.242 28 Q C -0.421 175.664 176.000 0.141 0.000 0.932 28 Q CA -0.140 55.742 55.803 0.131 0.000 0.891 28 Q CB 2.115 30.906 28.738 0.089 0.000 1.222 28 Q HN 0.360 nan 8.270 nan 0.000 0.453 29 S N 1.920 117.695 115.700 0.124 0.000 2.599 29 S HA 0.654 5.082 4.470 -0.071 0.000 0.294 29 S C -2.347 172.207 174.600 -0.077 0.000 1.094 29 S CA -1.120 57.084 58.200 0.006 0.000 0.931 29 S CB 2.105 65.298 63.200 -0.012 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.503 nan 4.420 nan 0.000 0.293 30 P C -0.967 176.121 177.300 -0.352 0.000 1.304 30 P CA -0.409 62.303 63.100 -0.647 0.000 0.767 30 P CB 0.550 31.691 31.700 -0.932 0.000 1.247 31 V N -4.518 115.172 119.914 -0.373 0.000 3.159 31 V HA 0.554 4.632 4.120 -0.071 0.000 0.308 31 V C -0.907 175.092 176.094 -0.159 0.000 1.190 31 V CA -1.092 61.061 62.300 -0.245 0.000 1.037 31 V CB 1.456 33.044 31.823 -0.392 0.000 1.060 31 V HN 0.444 nan 8.190 nan 0.000 0.437 32 D N 0.878 121.192 120.400 -0.143 0.000 2.304 32 D HA 0.453 5.051 4.640 -0.071 0.000 0.250 32 D C -0.386 175.807 176.300 -0.177 0.000 1.107 32 D CA -0.163 53.767 54.000 -0.116 0.000 0.885 32 D CB 1.018 41.757 40.800 -0.101 0.000 1.192 32 D HN 0.658 nan 8.370 nan 0.000 0.436 33 I N 3.386 123.831 120.570 -0.209 0.000 2.307 33 I HA 0.118 4.246 4.170 -0.071 0.000 0.287 33 I C -0.042 175.858 176.117 -0.360 0.000 1.054 33 I CA -0.617 60.462 61.300 -0.370 0.000 1.218 33 I CB 0.919 38.548 38.000 -0.618 0.000 1.398 33 I HN 0.366 nan 8.210 nan 0.000 0.475 34 D N 5.378 125.627 120.400 -0.252 0.000 2.374 34 D HA 0.008 4.606 4.640 -0.071 0.000 0.240 34 D C 1.486 177.676 176.300 -0.183 0.000 1.229 34 D CA -0.153 53.751 54.000 -0.160 0.000 0.895 34 D CB 1.205 41.958 40.800 -0.077 0.000 1.046 34 D HN 0.658 nan 8.370 nan 0.000 0.498 35 T N 1.427 115.846 114.554 -0.224 0.000 2.881 35 T HA -0.199 4.108 4.350 -0.071 0.000 0.270 35 T C 1.500 176.124 174.700 -0.128 0.000 1.068 35 T CA 1.047 63.052 62.100 -0.158 0.000 1.131 35 T CB -0.257 68.550 68.868 -0.102 0.000 0.871 35 T HN 0.476 nan 8.240 nan 0.000 0.479 36 H N 0.703 119.796 119.070 0.037 0.000 2.470 36 H HA 0.134 4.648 4.556 -0.070 0.000 0.289 36 H C 2.210 177.553 175.328 0.024 0.000 1.033 36 H CA 1.542 57.614 56.048 0.040 0.000 1.331 36 H CB -0.210 29.566 29.762 0.023 0.000 1.414 36 H HN 0.446 nan 8.280 nan 0.000 0.545 37 T N 0.517 115.128 114.554 0.095 0.000 3.054 37 T HA 0.192 4.499 4.350 -0.071 0.000 0.259 37 T C 1.147 175.868 174.700 0.034 0.000 1.092 37 T CA 0.340 62.471 62.100 0.051 0.000 1.121 37 T CB -0.066 68.813 68.868 0.018 0.000 0.912 37 T HN 0.312 nan 8.240 nan 0.000 0.489 38 A N 1.972 124.808 122.820 0.027 0.000 2.498 38 A HA 0.401 4.679 4.320 -0.071 0.000 0.239 38 A C 0.281 177.900 177.584 0.058 0.000 1.068 38 A CA 0.038 52.109 52.037 0.057 0.000 0.766 38 A CB 0.132 19.205 19.000 0.122 0.000 1.003 38 A HN 0.316 nan 8.150 nan 0.000 0.497 39 K N 1.949 122.375 120.400 0.043 0.000 2.270 39 K HA 0.357 4.635 4.320 -0.071 0.000 0.255 39 K C -1.019 175.575 176.600 -0.010 0.000 0.936 39 K CA -0.639 55.664 56.287 0.026 0.000 0.809 39 K CB 1.077 33.592 32.500 0.025 0.000 1.131 39 K HN 0.719 nan 8.250 nan 0.000 0.427 40 Y N 2.839 123.061 120.300 -0.131 0.000 2.620 40 Y HA -0.025 4.483 4.550 -0.071 0.000 0.330 40 Y C -0.368 175.472 175.900 -0.100 0.000 1.186 40 Y CA 0.429 58.422 58.100 -0.177 0.000 1.467 40 Y CB 0.657 39.019 38.460 -0.163 0.000 1.262 40 Y HN 0.542 nan 8.280 nan 0.000 0.550 41 D N 8.792 128.685 120.400 -0.845 0.000 2.453 41 D HA 0.240 4.838 4.640 -0.071 0.000 0.238 41 D C -2.010 173.754 176.300 -0.893 0.000 1.088 41 D CA -2.525 51.088 54.000 -0.644 0.000 0.854 41 D CB 1.684 42.306 40.800 -0.297 0.000 1.076 41 D HN 0.388 nan 8.370 nan 0.000 0.533 42 P HA -0.083 nan 4.420 nan 0.000 0.233 42 P C 0.947 178.139 177.300 -0.180 0.000 1.167 42 P CA 0.440 63.310 63.100 -0.384 0.000 0.770 42 P CB 0.246 31.893 31.700 -0.088 0.000 0.837 43 S N -0.899 114.701 115.700 -0.167 0.000 2.522 43 S HA 0.026 4.454 4.470 -0.071 0.000 0.227 43 S C 0.972 175.532 174.600 -0.066 0.000 0.986 43 S CA -0.156 57.993 58.200 -0.084 0.000 0.929 43 S CB -1.119 62.043 63.200 -0.062 0.000 0.769 43 S HN 0.057 nan 8.310 nan 0.000 0.529 44 L N 2.271 123.436 121.223 -0.098 0.000 2.410 44 L HA 0.297 4.595 4.340 -0.071 0.000 0.273 44 L C 0.418 177.286 176.870 -0.002 0.000 1.152 44 L CA -0.218 54.604 54.840 -0.030 0.000 0.855 44 L CB 0.603 42.647 42.059 -0.024 0.000 1.129 44 L HN 0.144 nan 8.230 nan 0.000 0.463 45 K N 3.705 124.117 120.400 0.020 0.000 2.090 45 K HA 0.414 4.692 4.320 -0.071 0.000 0.249 45 K C -2.330 174.296 176.600 0.042 0.000 0.995 45 K CA -1.790 54.508 56.287 0.019 0.000 0.914 45 K CB 0.325 32.827 32.500 0.002 0.000 1.057 45 K HN 0.262 nan 8.250 nan 0.000 0.462 46 P HA -0.063 nan 4.420 nan 0.000 0.265 46 P C -0.915 176.397 177.300 0.020 0.000 1.193 46 P CA -0.158 62.964 63.100 0.037 0.000 0.765 46 P CB 0.352 32.059 31.700 0.012 0.000 0.823 47 L N 3.263 124.512 121.223 0.044 0.000 2.349 47 L HA 0.369 4.666 4.340 -0.071 0.000 0.275 47 L C 0.149 176.963 176.870 -0.093 0.000 1.115 47 L CA 0.516 55.327 54.840 -0.048 0.000 0.820 47 L CB 0.633 42.660 42.059 -0.053 0.000 1.135 47 L HN 0.220 nan 8.230 nan 0.000 0.445 48 S N 4.289 119.904 115.700 -0.143 0.000 2.640 48 S HA 0.609 5.037 4.470 -0.071 0.000 0.320 48 S C -1.063 173.402 174.600 -0.226 0.000 1.097 48 S CA -0.652 57.458 58.200 -0.150 0.000 1.092 48 S CB 0.724 63.857 63.200 -0.112 0.000 0.988 48 S HN 0.403 nan 8.310 nan 0.000 0.470 49 V N 5.291 125.038 119.914 -0.279 0.000 2.293 49 V HA 0.417 4.495 4.120 -0.071 0.000 0.275 49 V C -0.152 175.685 176.094 -0.428 0.000 1.021 49 V CA -0.554 61.462 62.300 -0.474 0.000 0.815 49 V CB 1.120 32.592 31.823 -0.586 0.000 1.025 49 V HN 0.868 nan 8.190 nan 0.000 0.448 50 S N 4.754 120.276 115.700 -0.297 0.000 2.512 50 S HA 0.444 4.872 4.470 -0.071 0.000 0.291 50 S C 0.192 174.841 174.600 0.081 0.000 1.151 50 S CA -0.422 57.711 58.200 -0.112 0.000 1.120 50 S CB 0.035 63.205 63.200 -0.050 0.000 1.029 50 S HN 0.737 nan 8.310 nan 0.000 0.485 51 Y N 1.230 121.508 120.300 -0.037 0.000 2.555 51 Y HA 0.019 4.528 4.550 -0.068 0.000 0.259 51 Y C 1.942 177.833 175.900 -0.015 0.000 1.179 51 Y CA -0.678 57.401 58.100 -0.035 0.000 1.230 51 Y CB 0.325 38.759 38.460 -0.044 0.000 1.146 51 Y HN 0.594 nan 8.280 nan 0.000 0.526 52 D N 0.124 120.600 120.400 0.127 0.000 2.149 52 D HA -0.211 4.387 4.640 -0.071 0.000 0.198 52 D C 1.043 177.383 176.300 0.068 0.000 0.990 52 D CA 1.277 55.321 54.000 0.073 0.000 0.839 52 D CB -0.080 40.743 40.800 0.038 0.000 0.948 52 D HN 0.301 nan 8.370 nan 0.000 0.460 53 Q N 0.343 120.187 119.800 0.075 0.000 2.204 53 Q HA 0.379 4.676 4.340 -0.071 0.000 0.209 53 Q C 0.106 176.161 176.000 0.091 0.000 0.861 53 Q CA -0.215 55.629 55.803 0.068 0.000 0.971 53 Q CB 0.727 29.497 28.738 0.054 0.000 1.095 53 Q HN 0.351 nan 8.270 nan 0.000 0.486 54 A N 1.220 124.103 122.820 0.106 0.000 2.520 54 A HA 0.205 4.483 4.320 -0.071 0.000 0.245 54 A C 0.225 177.962 177.584 0.254 0.000 1.072 54 A CA 0.510 52.636 52.037 0.148 0.000 0.761 54 A CB 0.208 19.234 19.000 0.043 0.000 1.004 54 A HN 0.050 nan 8.150 nan 0.000 0.499 55 T N 2.301 117.053 114.554 0.331 0.000 2.892 55 T HA 0.493 4.801 4.350 -0.071 0.000 0.311 55 T C 0.200 174.992 174.700 0.153 0.000 1.033 55 T CA -0.010 62.215 62.100 0.210 0.000 0.991 55 T CB -0.343 68.597 68.868 0.121 0.000 0.981 55 T HN 1.140 nan 8.240 nan 0.000 0.457 56 S N 4.519 120.159 115.700 -0.100 0.000 2.603 56 S HA 0.536 4.964 4.470 -0.071 0.000 0.268 56 S C 0.875 175.329 174.600 -0.244 0.000 1.317 56 S CA -0.733 57.120 58.200 -0.577 0.000 1.012 56 S CB 1.071 63.924 63.200 -0.577 0.000 0.926 56 S HN 0.712 nan 8.310 nan 0.000 0.539 57 L N -0.082 121.005 121.223 -0.226 0.000 2.713 57 L HA 0.489 4.787 4.340 -0.071 0.000 0.223 57 L C 1.015 177.863 176.870 -0.037 0.000 1.040 57 L CA -0.052 54.736 54.840 -0.087 0.000 0.894 57 L CB 0.337 42.369 42.059 -0.045 0.000 1.361 57 L HN 0.744 nan 8.230 nan 0.000 0.490 58 R N -0.012 120.459 120.500 -0.049 0.000 2.692 58 R HA 0.527 4.824 4.340 -0.071 0.000 0.269 58 R C -2.106 174.152 176.300 -0.070 0.000 1.030 58 R CA -0.575 55.518 56.100 -0.011 0.000 0.882 58 R CB 2.732 33.015 30.300 -0.027 0.000 1.250 58 R HN -0.021 nan 8.270 nan 0.000 0.465 59 I N 3.433 123.932 120.570 -0.119 0.000 2.509 59 I HA 0.490 4.618 4.170 -0.071 0.000 0.293 59 I C -1.724 174.300 176.117 -0.155 0.000 1.020 59 I CA -1.072 60.080 61.300 -0.247 0.000 1.088 59 I CB 1.769 39.419 38.000 -0.583 0.000 1.267 59 I HN 0.594 nan 8.210 nan 0.000 0.430 60 L N 7.919 129.089 121.223 -0.088 0.000 2.431 60 L HA 0.538 4.836 4.340 -0.071 0.000 0.266 60 L C -1.349 175.532 176.870 0.018 0.000 0.978 60 L CA -0.325 54.488 54.840 -0.044 0.000 0.822 60 L CB 1.832 43.873 42.059 -0.031 0.000 1.310 60 L HN 0.597 nan 8.230 nan 0.000 0.409 61 N N 2.568 121.270 118.700 0.002 0.000 2.439 61 N HA 0.169 4.867 4.740 -0.071 0.000 0.249 61 N C -0.316 175.199 175.510 0.008 0.000 1.003 61 N CA -0.231 52.844 53.050 0.042 0.000 0.942 61 N CB 0.782 39.272 38.487 0.005 0.000 1.115 61 N HN 0.811 nan 8.380 nan 0.000 0.505 62 N N 2.871 121.584 118.700 0.022 0.000 2.268 62 N HA 0.162 4.859 4.740 -0.071 0.000 0.204 62 N C 1.030 176.446 175.510 -0.156 0.000 1.124 62 N CA 0.247 53.286 53.050 -0.018 0.000 0.838 62 N CB 0.148 38.665 38.487 0.051 0.000 0.994 62 N HN 0.634 nan 8.380 nan 0.000 0.489 63 G N -0.424 108.280 108.800 -0.160 0.000 2.176 63 G HA2 -0.309 3.608 3.960 -0.071 0.000 0.253 63 G HA3 -0.309 3.608 3.960 -0.071 0.000 0.253 63 G C 0.579 175.214 174.900 -0.443 0.000 0.979 63 G CA 0.644 45.549 45.100 -0.325 0.000 0.641 63 G HN 0.562 nan 8.290 nan 0.000 0.530 64 H N -0.934 118.223 119.070 0.145 0.000 3.067 64 H HA 0.636 5.181 4.556 -0.018 0.000 0.241 64 H C 1.250 176.712 175.328 0.223 0.000 0.961 64 H CA 1.301 57.507 56.048 0.263 0.000 1.123 64 H CB 0.877 30.745 29.762 0.176 0.000 1.448 64 H HN 1.146 nan 8.280 nan 0.000 0.457 65 A N 0.798 123.737 122.820 0.199 0.000 2.573 65 A HA 0.485 4.763 4.320 -0.071 0.000 0.310 65 A C -1.896 175.793 177.584 0.174 0.000 1.142 65 A CA -0.625 51.473 52.037 0.102 0.000 0.620 65 A CB 0.397 19.356 19.000 -0.068 0.000 1.382 65 A HN 0.098 nan 8.150 nan 0.000 0.545 66 F N 0.121 120.168 119.950 0.162 0.000 2.540 66 F HA 0.824 5.295 4.527 -0.093 0.000 0.317 66 F C -0.851 174.964 175.800 0.026 0.000 1.104 66 F CA -1.368 56.647 58.000 0.025 0.000 0.913 66 F CB 1.370 40.320 39.000 -0.082 0.000 1.170 66 F HN 0.281 nan 8.300 nan 0.000 0.450 67 N N 2.369 121.141 118.700 0.121 0.000 2.400 67 N HA 0.454 5.152 4.740 -0.071 0.000 0.288 67 N C -1.286 174.161 175.510 -0.105 0.000 1.024 67 N CA -0.624 52.428 53.050 0.002 0.000 0.894 67 N CB 2.521 40.996 38.487 -0.020 0.000 1.173 67 N HN 0.546 nan 8.380 nan 0.000 0.487 68 V N 2.457 122.159 119.914 -0.353 0.000 2.348 68 V HA 0.193 4.270 4.120 -0.071 0.000 0.270 68 V C 0.300 176.171 176.094 -0.371 0.000 1.037 68 V CA -0.536 61.441 62.300 -0.538 0.000 0.872 68 V CB 0.472 31.605 31.823 -1.150 0.000 1.002 68 V HN 0.536 nan 8.190 nan 0.000 0.464 69 E N 4.335 124.379 120.200 -0.261 0.000 2.277 69 E HA 0.613 4.921 4.350 -0.071 0.000 0.274 69 E C -1.307 175.130 176.600 -0.272 0.000 1.022 69 E CA -0.365 55.967 56.400 -0.113 0.000 0.853 69 E CB 1.601 31.267 29.700 -0.057 0.000 1.086 69 E HN 0.478 nan 8.360 nan 0.000 0.397 70 F N 0.442 120.397 119.950 0.009 0.000 2.579 70 F HA 0.177 4.662 4.527 -0.070 0.000 0.324 70 F C 0.258 176.096 175.800 0.064 0.000 1.058 70 F CA -1.056 56.968 58.000 0.039 0.000 0.944 70 F CB 1.337 40.353 39.000 0.026 0.000 1.245 70 F HN 0.292 nan 8.300 nan 0.000 0.477 71 D N 1.998 122.539 120.400 0.234 0.000 2.352 71 D HA 0.065 4.662 4.640 -0.071 0.000 0.245 71 D C -0.290 176.139 176.300 0.215 0.000 1.224 71 D CA -0.004 54.103 54.000 0.180 0.000 0.879 71 D CB 0.557 41.432 40.800 0.126 0.000 1.057 71 D HN 0.578 nan 8.370 nan 0.000 0.491 72 D N 1.282 121.831 120.400 0.248 0.000 2.615 72 D HA -0.053 4.545 4.640 -0.071 0.000 0.236 72 D C 1.000 177.482 176.300 0.304 0.000 1.233 72 D CA -0.268 53.906 54.000 0.289 0.000 0.829 72 D CB -0.148 40.927 40.800 0.459 0.000 1.024 72 D HN 0.194 nan 8.370 nan 0.000 0.490 73 S N -0.996 114.830 115.700 0.210 0.000 2.527 73 S HA 0.004 4.432 4.470 -0.071 0.000 0.222 73 S C 0.702 175.389 174.600 0.145 0.000 0.985 73 S CA 0.047 58.354 58.200 0.177 0.000 0.921 73 S CB -0.100 63.174 63.200 0.123 0.000 0.772 73 S HN 0.297 nan 8.310 nan 0.000 0.529 74 Q N 0.143 120.017 119.800 0.122 0.000 2.456 74 Q HA 0.408 4.706 4.340 -0.071 0.000 0.283 74 Q C -1.855 174.176 176.000 0.051 0.000 1.084 74 Q CA -0.943 54.907 55.803 0.079 0.000 0.801 74 Q CB 1.093 29.869 28.738 0.063 0.000 1.434 74 Q HN -0.012 nan 8.270 nan 0.000 0.419 75 D N 1.565 121.976 120.400 0.018 0.000 2.416 75 D HA 0.096 4.694 4.640 -0.071 0.000 0.240 75 D C -0.132 176.169 176.300 0.002 0.000 1.250 75 D CA 0.542 54.530 54.000 -0.019 0.000 0.967 75 D CB 0.492 41.271 40.800 -0.036 0.000 1.059 75 D HN 0.369 nan 8.370 nan 0.000 0.512 76 K N 0.859 121.267 120.400 0.014 0.000 2.557 76 K HA 0.334 4.611 4.320 -0.071 0.000 0.246 76 K C 0.382 177.009 176.600 0.045 0.000 1.206 76 K CA -0.392 55.916 56.287 0.036 0.000 0.820 76 K CB 0.126 32.662 32.500 0.059 0.000 1.588 76 K HN 0.161 nan 8.250 nan 0.000 0.409 77 A N 3.017 125.863 122.820 0.044 0.000 2.410 77 A HA 0.384 4.662 4.320 -0.071 0.000 0.292 77 A C -0.059 177.600 177.584 0.125 0.000 1.232 77 A CA -0.286 51.805 52.037 0.090 0.000 0.893 77 A CB -0.522 18.399 19.000 -0.131 0.000 1.131 77 A HN 0.221 nan 8.150 nan 0.000 0.530 78 V N 1.200 121.213 119.914 0.166 0.000 2.962 78 V HA 0.854 4.932 4.120 -0.071 0.000 0.313 78 V C -0.882 175.231 176.094 0.031 0.000 1.099 78 V CA -1.116 61.241 62.300 0.094 0.000 0.971 78 V CB 1.714 33.530 31.823 -0.011 0.000 1.028 78 V HN 0.813 nan 8.190 nan 0.000 0.430 79 L N 3.002 124.186 121.223 -0.065 0.000 2.341 79 L HA 0.852 5.149 4.340 -0.071 0.000 0.278 79 L C -0.298 176.458 176.870 -0.191 0.000 1.005 79 L CA 0.122 54.799 54.840 -0.272 0.000 0.818 79 L CB 1.347 42.995 42.059 -0.685 0.000 1.259 79 L HN 0.980 nan 8.230 nan 0.000 0.418 80 K N 2.753 123.040 120.400 -0.189 0.000 2.499 80 K HA 0.888 5.166 4.320 -0.071 0.000 0.277 80 K C -0.300 176.212 176.600 -0.146 0.000 1.025 80 K CA -0.614 55.599 56.287 -0.123 0.000 0.900 80 K CB 1.569 34.025 32.500 -0.075 0.000 1.494 80 K HN 0.900 nan 8.250 nan 0.000 0.442 81 G N -0.069 108.672 108.800 -0.099 0.000 2.645 81 G HA2 0.109 4.027 3.960 -0.071 0.000 0.239 81 G HA3 0.109 4.027 3.960 -0.071 0.000 0.239 81 G C 0.520 175.357 174.900 -0.105 0.000 1.331 81 G CA 0.020 45.071 45.100 -0.081 0.000 0.890 81 G HN 1.380 nan 8.290 nan 0.000 0.572 82 G N -0.862 107.912 108.800 -0.043 0.000 2.583 82 G HA2 -0.071 3.847 3.960 -0.071 0.000 0.292 82 G HA3 -0.071 3.847 3.960 -0.071 0.000 0.292 82 G C -0.330 174.568 174.900 -0.004 0.000 1.203 82 G CA 1.737 46.843 45.100 0.010 0.000 0.987 82 G HN 1.584 nan 8.290 nan 0.000 0.554 83 P HA 0.239 nan 4.420 nan 0.000 0.255 83 P C 0.771 178.027 177.300 -0.073 0.000 1.248 83 P CA 0.245 63.325 63.100 -0.033 0.000 0.807 83 P CB 0.036 31.725 31.700 -0.018 0.000 1.150 84 L N 0.894 122.038 121.223 -0.132 0.000 2.397 84 L HA 0.310 4.607 4.340 -0.071 0.000 0.271 84 L C 0.591 177.467 176.870 0.010 0.000 1.148 84 L CA -0.236 54.539 54.840 -0.110 0.000 0.825 84 L CB 0.149 42.050 42.059 -0.264 0.000 1.117 84 L HN -0.166 nan 8.230 nan 0.000 0.456 85 D N 2.341 122.799 120.400 0.098 0.000 2.441 85 D HA 0.562 5.160 4.640 -0.071 0.000 0.231 85 D C 0.209 176.565 176.300 0.092 0.000 1.073 85 D CA 0.575 54.618 54.000 0.071 0.000 0.850 85 D CB 1.090 41.923 40.800 0.056 0.000 1.062 85 D HN 0.739 nan 8.370 nan 0.000 0.524 86 G N 2.562 111.388 108.800 0.043 0.000 2.500 86 G HA2 -0.066 3.852 3.960 -0.071 0.000 0.209 86 G HA3 -0.066 3.852 3.960 -0.071 0.000 0.209 86 G C -0.707 174.208 174.900 0.025 0.000 1.283 86 G CA -0.446 44.646 45.100 -0.013 0.000 0.960 86 G HN 0.533 nan 8.290 nan 0.000 0.528 87 T N 0.665 115.172 114.554 -0.079 0.000 2.797 87 T HA 0.642 4.950 4.350 -0.071 0.000 0.279 87 T C -1.055 173.542 174.700 -0.171 0.000 0.991 87 T CA -0.032 62.032 62.100 -0.061 0.000 0.979 87 T CB 1.267 70.067 68.868 -0.114 0.000 0.943 87 T HN 0.487 nan 8.240 nan 0.000 0.444 88 Y N 1.527 121.700 120.300 -0.212 0.000 2.341 88 Y HA 0.513 5.020 4.550 -0.072 0.000 0.338 88 Y C 0.615 176.369 175.900 -0.244 0.000 0.965 88 Y CA -1.118 56.843 58.100 -0.233 0.000 1.108 88 Y CB 1.548 39.899 38.460 -0.181 0.000 1.180 88 Y HN 0.370 nan 8.280 nan 0.000 0.458 89 R N 3.302 123.565 120.500 -0.395 0.000 2.312 89 R HA 0.402 4.700 4.340 -0.071 0.000 0.311 89 R C -1.132 175.033 176.300 -0.225 0.000 1.004 89 R CA -0.991 54.867 56.100 -0.404 0.000 0.902 89 R CB 0.789 30.596 30.300 -0.823 0.000 1.073 89 R HN 0.702 nan 8.270 nan 0.000 0.457 90 L N 5.701 126.875 121.223 -0.082 0.000 2.462 90 L HA 0.112 4.410 4.340 -0.071 0.000 0.272 90 L C 0.394 177.182 176.870 -0.136 0.000 1.166 90 L CA 0.848 55.497 54.840 -0.319 0.000 0.880 90 L CB 0.733 42.470 42.059 -0.536 0.000 1.142 90 L HN 0.878 nan 8.230 nan 0.000 0.473 91 I N 2.431 122.981 120.570 -0.033 0.000 3.883 91 I HA 0.194 4.321 4.170 -0.071 0.000 0.305 91 I C -0.321 175.908 176.117 0.186 0.000 1.247 91 I CA 0.065 61.473 61.300 0.180 0.000 1.350 91 I CB 0.254 38.427 38.000 0.288 0.000 1.194 91 I HN 0.907 nan 8.210 nan 0.000 0.441 92 Q N 0.371 120.233 119.800 0.104 0.000 2.829 92 Q HA 0.379 4.677 4.340 -0.071 0.000 0.296 92 Q C -1.315 174.788 176.000 0.173 0.000 0.893 92 Q CA -0.820 55.099 55.803 0.194 0.000 0.772 92 Q CB 1.245 30.038 28.738 0.091 0.000 1.489 92 Q HN 0.138 nan 8.270 nan 0.000 0.420 93 F N -1.271 118.780 119.950 0.168 0.000 2.626 93 F HA 0.934 5.423 4.527 -0.064 0.000 0.311 93 F C -1.004 174.790 175.800 -0.011 0.000 1.088 93 F CA -0.539 57.456 58.000 -0.008 0.000 0.949 93 F CB 1.906 40.861 39.000 -0.076 0.000 1.322 93 F HN 0.923 nan 8.300 nan 0.000 0.461 94 H N -0.637 118.505 119.070 0.118 0.000 2.918 94 H HA 0.646 5.164 4.556 -0.064 0.000 0.303 94 H C -2.277 172.849 175.328 -0.336 0.000 1.380 94 H CA -1.105 54.858 56.048 -0.141 0.000 1.134 94 H CB 1.660 31.338 29.762 -0.139 0.000 1.842 94 H HN 0.656 nan 8.280 nan 0.000 0.533 95 F N -0.408 119.478 119.950 -0.107 0.000 2.640 95 F HA 0.525 5.005 4.527 -0.078 0.000 0.324 95 F C 0.049 175.869 175.800 0.033 0.000 1.077 95 F CA -0.684 57.352 58.000 0.059 0.000 0.965 95 F CB 1.830 41.020 39.000 0.317 0.000 1.351 95 F HN 0.419 nan 8.300 nan 0.000 0.487 96 H N -0.138 119.271 119.070 0.564 0.000 2.667 96 H HA 0.371 4.888 4.556 -0.065 0.000 0.353 96 H C -1.547 174.098 175.328 0.528 0.000 1.072 96 H CA -0.906 55.337 56.048 0.325 0.000 1.214 96 H CB 2.186 32.099 29.762 0.252 0.000 1.600 96 H HN 0.810 nan 8.280 nan 0.000 0.527 97 W N 1.565 123.101 121.300 0.393 0.000 3.018 97 W HA 0.693 5.300 4.660 -0.089 0.000 0.352 97 W C -0.771 175.949 176.519 0.334 0.000 1.230 97 W CA -1.306 56.226 57.345 0.311 0.000 1.162 97 W CB 0.499 30.149 29.460 0.316 0.000 1.483 97 W HN 0.690 nan 8.180 nan 0.000 0.584 98 G N -0.282 108.791 108.800 0.455 0.000 2.705 98 G HA2 0.431 4.349 3.960 -0.071 0.000 0.299 98 G HA3 0.431 4.349 3.960 -0.071 0.000 0.299 98 G C 0.162 175.288 174.900 0.377 0.000 1.315 98 G CA -0.424 44.908 45.100 0.386 0.000 1.045 98 G HN 0.931 nan 8.290 nan 0.000 0.517 99 S N -1.538 114.340 115.700 0.296 0.000 2.524 99 S HA 0.323 4.751 4.470 -0.071 0.000 0.216 99 S C 0.612 175.316 174.600 0.173 0.000 0.987 99 S CA -0.014 58.324 58.200 0.230 0.000 0.909 99 S CB -0.276 63.039 63.200 0.192 0.000 0.781 99 S HN 0.304 nan 8.310 nan 0.000 0.521 100 L N 0.610 121.930 121.223 0.160 0.000 2.376 100 L HA 0.498 4.796 4.340 -0.071 0.000 0.258 100 L C -0.096 176.823 176.870 0.082 0.000 1.013 100 L CA -0.924 53.977 54.840 0.103 0.000 0.822 100 L CB 1.589 43.699 42.059 0.085 0.000 1.388 100 L HN -0.185 nan 8.230 nan 0.000 0.413 101 D N 1.221 121.649 120.400 0.047 0.000 2.263 101 D HA -0.084 4.513 4.640 -0.071 0.000 0.208 101 D C 1.728 178.028 176.300 0.001 0.000 0.971 101 D CA 1.302 55.318 54.000 0.026 0.000 0.867 101 D CB 0.100 40.905 40.800 0.008 0.000 0.929 101 D HN 0.800 nan 8.370 nan 0.000 0.492 102 G N -0.156 108.638 108.800 -0.009 0.000 3.026 102 G HA2 -0.008 3.910 3.960 -0.071 0.000 0.208 102 G HA3 -0.008 3.910 3.960 -0.071 0.000 0.208 102 G C 0.399 175.247 174.900 -0.087 0.000 1.169 102 G CA -0.013 45.057 45.100 -0.051 0.000 0.788 102 G HN 0.355 nan 8.290 nan 0.000 0.533 103 Q N -3.382 116.370 119.800 -0.080 0.000 2.534 103 Q HA 0.595 4.893 4.340 -0.071 0.000 0.290 103 Q C 0.092 175.943 176.000 -0.249 0.000 0.991 103 Q CA -0.498 55.168 55.803 -0.229 0.000 0.783 103 Q CB 1.438 30.101 28.738 -0.126 0.000 1.470 103 Q HN 0.395 nan 8.270 nan 0.000 0.406 104 G N 0.560 108.946 108.800 -0.690 0.000 3.211 104 G HA2 -0.168 3.749 3.960 -0.071 0.000 0.202 104 G HA3 -0.168 3.749 3.960 -0.071 0.000 0.202 104 G C 0.078 174.792 174.900 -0.309 0.000 1.035 104 G CA 0.086 44.931 45.100 -0.425 0.000 0.846 104 G HN 1.146 nan 8.290 nan 0.000 0.464 105 S N 0.508 116.089 115.700 -0.197 0.000 2.593 105 S HA 0.597 5.025 4.470 -0.071 0.000 0.269 105 S C 0.838 175.439 174.600 0.001 0.000 1.334 105 S CA 0.636 58.894 58.200 0.097 0.000 1.015 105 S CB 2.023 65.432 63.200 0.348 0.000 0.912 105 S HN 0.385 nan 8.310 nan 0.000 0.541 106 E N 0.577 120.883 120.200 0.177 0.000 2.110 106 E HA 0.047 4.355 4.350 -0.071 0.000 0.193 106 E C -0.087 176.521 176.600 0.013 0.000 0.950 106 E CA 0.426 56.889 56.400 0.105 0.000 0.840 106 E CB -0.186 29.524 29.700 0.016 0.000 0.809 106 E HN 0.767 nan 8.360 nan 0.000 0.465 107 H N 0.696 119.881 119.070 0.191 0.000 2.615 107 H HA 0.148 4.662 4.556 -0.071 0.000 0.363 107 H C 0.069 175.554 175.328 0.261 0.000 1.148 107 H CA 0.483 56.646 56.048 0.192 0.000 1.401 107 H CB 0.954 30.863 29.762 0.246 0.000 1.461 107 H HN 0.028 nan 8.280 nan 0.000 0.588 108 T N -1.199 113.478 114.554 0.205 0.000 2.906 108 T HA 0.600 4.908 4.350 -0.071 0.000 0.295 108 T C -0.924 173.755 174.700 -0.036 0.000 1.075 108 T CA -1.026 61.090 62.100 0.028 0.000 1.005 108 T CB 1.215 70.051 68.868 -0.053 0.000 1.136 108 T HN 0.271 nan 8.240 nan 0.000 0.498 109 V N 2.361 122.196 119.914 -0.131 0.000 2.350 109 V HA 0.365 4.443 4.120 -0.071 0.000 0.285 109 V C -0.493 175.509 176.094 -0.154 0.000 1.014 109 V CA -0.611 61.582 62.300 -0.178 0.000 0.831 109 V CB 0.652 32.411 31.823 -0.107 0.000 1.000 109 V HN 1.113 nan 8.190 nan 0.000 0.433 110 D N 4.769 125.077 120.400 -0.153 0.000 2.708 110 D HA -0.172 4.425 4.640 -0.071 0.000 0.236 110 D C 1.041 177.288 176.300 -0.088 0.000 1.146 110 D CA 0.897 54.839 54.000 -0.096 0.000 0.662 110 D CB -0.463 40.300 40.800 -0.063 0.000 1.059 110 D HN 0.800 nan 8.370 nan 0.000 0.428 111 K N -2.685 117.657 120.400 -0.098 0.000 3.547 111 K HA -0.262 4.015 4.320 -0.071 0.000 0.309 111 K C 0.553 177.079 176.600 -0.122 0.000 1.324 111 K CA 1.346 57.579 56.287 -0.090 0.000 0.988 111 K CB -1.375 31.086 32.500 -0.065 0.000 1.261 111 K HN 0.613 nan 8.250 nan 0.000 0.444 112 K N 2.319 122.620 120.400 -0.165 0.000 2.322 112 K HA 0.147 4.425 4.320 -0.071 0.000 0.283 112 K C -0.459 175.960 176.600 -0.303 0.000 1.042 112 K CA 0.026 56.163 56.287 -0.250 0.000 0.958 112 K CB 0.540 32.845 32.500 -0.324 0.000 0.984 112 K HN -0.024 nan 8.250 nan 0.000 0.473 113 K N 3.511 123.727 120.400 -0.305 0.000 2.185 113 K HA 0.198 4.476 4.320 -0.071 0.000 0.269 113 K C -0.921 175.481 176.600 -0.330 0.000 0.987 113 K CA -0.637 55.481 56.287 -0.280 0.000 0.865 113 K CB 0.947 33.269 32.500 -0.296 0.000 1.090 113 K HN 0.392 nan 8.250 nan 0.000 0.450 114 Y N 0.024 120.194 120.300 -0.216 0.000 2.392 114 Y HA 0.176 4.683 4.550 -0.071 0.000 0.323 114 Y C 1.441 177.308 175.900 -0.056 0.000 1.291 114 Y CA -0.111 57.917 58.100 -0.120 0.000 1.345 114 Y CB 1.041 39.463 38.460 -0.064 0.000 1.320 114 Y HN 0.742 nan 8.280 nan 0.000 0.518 115 A N 0.831 123.758 122.820 0.180 0.000 2.015 115 A HA 0.336 4.613 4.320 -0.071 0.000 0.219 115 A C 0.794 178.497 177.584 0.197 0.000 1.163 115 A CA 1.685 53.796 52.037 0.125 0.000 0.646 115 A CB -0.562 18.494 19.000 0.093 0.000 0.806 115 A HN 0.771 nan 8.150 nan 0.000 0.448 116 A N -1.876 121.110 122.820 0.278 0.000 2.540 116 A HA 0.663 4.941 4.320 -0.071 0.000 0.291 116 A C -1.062 176.767 177.584 0.409 0.000 1.083 116 A CA -0.193 52.070 52.037 0.378 0.000 0.650 116 A CB 0.665 19.909 19.000 0.406 0.000 1.292 116 A HN 0.218 nan 8.150 nan 0.000 0.435 117 E N -0.080 120.381 120.200 0.434 0.000 2.291 117 E HA 0.494 4.802 4.350 -0.071 0.000 0.276 117 E C -2.038 174.654 176.600 0.154 0.000 0.896 117 E CA -0.635 55.935 56.400 0.283 0.000 0.774 117 E CB 1.757 31.601 29.700 0.239 0.000 1.227 117 E HN 0.780 nan 8.360 nan 0.000 0.413 118 L N 4.589 125.834 121.223 0.036 0.000 2.289 118 L HA 0.421 4.718 4.340 -0.071 0.000 0.285 118 L C -1.427 175.348 176.870 -0.159 0.000 1.049 118 L CA -0.026 54.634 54.840 -0.300 0.000 0.804 118 L CB 0.918 42.785 42.059 -0.320 0.000 1.195 118 L HN 0.622 nan 8.230 nan 0.000 0.428 119 H N 5.619 124.493 119.070 -0.327 0.000 2.708 119 H HA 0.444 4.957 4.556 -0.072 0.000 0.320 119 H C -1.041 174.142 175.328 -0.241 0.000 0.991 119 H CA -0.834 55.084 56.048 -0.218 0.000 1.243 119 H CB 1.336 30.955 29.762 -0.239 0.000 1.446 119 H HN 0.501 nan 8.280 nan 0.000 0.502 120 L N 4.693 125.928 121.223 0.020 0.000 2.255 120 L HA 0.253 4.551 4.340 -0.071 0.000 0.289 120 L C -0.372 176.437 176.870 -0.102 0.000 1.046 120 L CA -0.717 54.112 54.840 -0.019 0.000 0.816 120 L CB 1.087 43.189 42.059 0.072 0.000 1.197 120 L HN 0.360 nan 8.230 nan 0.000 0.427 121 V N 2.942 122.757 119.914 -0.165 0.000 2.432 121 V HA 0.319 4.397 4.120 -0.071 0.000 0.275 121 V C -0.436 175.498 176.094 -0.267 0.000 1.043 121 V CA -0.573 61.660 62.300 -0.113 0.000 0.925 121 V CB 0.738 32.577 31.823 0.028 0.000 0.985 121 V HN 0.627 nan 8.190 nan 0.000 0.466 122 H N 3.379 122.473 119.070 0.040 0.000 2.768 122 H HA 0.628 5.143 4.556 -0.068 0.000 0.371 122 H C -0.741 174.740 175.328 0.256 0.000 1.151 122 H CA -0.715 55.385 56.048 0.086 0.000 1.165 122 H CB 1.511 31.298 29.762 0.041 0.000 1.722 122 H HN 0.781 nan 8.280 nan 0.000 0.543 123 W N 1.115 122.575 121.300 0.267 0.000 2.689 123 W HA 0.432 5.049 4.660 -0.071 0.000 0.340 123 W C -0.598 175.912 176.519 -0.016 0.000 1.060 123 W CA -0.927 56.535 57.345 0.194 0.000 1.218 123 W CB 0.881 30.453 29.460 0.187 0.000 1.410 123 W HN 0.460 nan 8.180 nan 0.000 0.528 124 N N 3.148 121.807 118.700 -0.069 0.000 2.427 124 N HA -0.011 4.687 4.740 -0.071 0.000 0.269 124 N C 0.627 176.011 175.510 -0.211 0.000 1.235 124 N CA 0.543 53.173 53.050 -0.701 0.000 0.934 124 N CB 0.815 38.931 38.487 -0.618 0.000 1.121 124 N HN 0.535 nan 8.380 nan 0.000 0.480 128 Y N 1.780 122.132 120.300 0.086 0.000 2.485 128 Y HA 0.260 4.768 4.550 -0.071 0.000 0.260 128 Y C 1.747 177.685 175.900 0.064 0.000 1.173 128 Y CA 0.121 58.262 58.100 0.069 0.000 1.252 128 Y CB 1.349 39.843 38.460 0.056 0.000 1.123 128 Y HN 0.444 nan 8.280 nan 0.000 0.524 129 G N 1.347 110.297 108.800 0.251 0.000 3.078 129 G HA2 -0.403 3.515 3.960 -0.071 0.000 0.227 129 G HA3 -0.403 3.515 3.960 -0.071 0.000 0.227 129 G C -0.082 174.793 174.900 -0.041 0.000 1.306 129 G CA 0.980 46.177 45.100 0.161 0.000 0.841 129 G HN 0.531 nan 8.290 nan 0.000 0.530 130 D N -1.115 119.093 120.400 -0.320 0.000 2.570 130 D HA 0.575 5.173 4.640 -0.071 0.000 0.244 130 D C 0.834 176.626 176.300 -0.847 0.000 1.178 130 D CA -0.160 53.346 54.000 -0.824 0.000 0.881 130 D CB 0.036 40.515 40.800 -0.535 0.000 1.453 130 D HN 0.649 nan 8.370 nan 0.000 0.447 131 F N 0.245 119.547 119.950 -1.080 0.000 2.293 131 F HA 0.184 4.670 4.527 -0.069 0.000 0.300 131 F C 1.854 177.493 175.800 -0.269 0.000 1.086 131 F CA 1.242 58.878 58.000 -0.608 0.000 1.375 131 F CB -0.861 37.812 39.000 -0.545 0.000 1.045 131 F HN 0.403 nan 8.300 nan 0.000 0.516 132 G N 0.646 108.782 108.800 -1.107 0.000 2.418 132 G HA2 -0.326 3.592 3.960 -0.071 0.000 0.217 132 G HA3 -0.326 3.592 3.960 -0.071 0.000 0.217 132 G C 1.610 176.322 174.900 -0.314 0.000 1.158 132 G CA 1.084 45.757 45.100 -0.712 0.000 0.771 132 G HN 0.400 nan 8.290 nan 0.000 0.545 133 K N 1.060 121.292 120.400 -0.280 0.000 2.155 133 K HA 0.281 4.558 4.320 -0.071 0.000 0.203 133 K C 2.607 179.105 176.600 -0.170 0.000 1.052 133 K CA 1.315 57.497 56.287 -0.175 0.000 0.948 133 K CB -0.557 31.878 32.500 -0.107 0.000 0.728 133 K HN 0.146 nan 8.250 nan 0.000 0.448 134 A N 0.501 123.278 122.820 -0.071 0.000 1.933 134 A HA -0.097 4.180 4.320 -0.071 0.000 0.218 134 A C 1.816 179.379 177.584 -0.035 0.000 1.175 134 A CA 1.719 53.768 52.037 0.019 0.000 0.628 134 A CB -0.881 18.292 19.000 0.289 0.000 0.814 134 A HN 0.283 nan 8.150 nan 0.000 0.444 135 V N -2.953 116.965 119.914 0.005 0.000 3.570 135 V HA 0.096 4.174 4.120 -0.071 0.000 0.293 135 V C 0.811 176.881 176.094 -0.041 0.000 1.237 135 V CA 1.120 63.431 62.300 0.019 0.000 1.226 135 V CB -0.976 30.895 31.823 0.080 0.000 1.028 135 V HN 0.587 nan 8.190 nan 0.000 0.430 136 Q N -0.150 119.582 119.800 -0.114 0.000 2.139 136 Q HA 0.317 4.615 4.340 -0.071 0.000 0.219 136 Q C -0.362 175.532 176.000 -0.177 0.000 0.805 136 Q CA -0.127 55.603 55.803 -0.122 0.000 1.024 136 Q CB 0.878 29.538 28.738 -0.130 0.000 1.163 136 Q HN 0.671 nan 8.270 nan 0.000 0.485 137 Q N 0.351 120.018 119.800 -0.223 0.000 2.365 137 Q HA 0.264 4.562 4.340 -0.071 0.000 0.269 137 Q C -2.100 173.856 176.000 -0.073 0.000 1.061 137 Q CA -2.115 53.535 55.803 -0.256 0.000 0.816 137 Q CB 1.596 29.920 28.738 -0.689 0.000 1.325 137 Q HN -0.091 nan 8.270 nan 0.000 0.446 138 P HA -0.128 nan 4.420 nan 0.000 0.225 138 P C 0.039 177.391 177.300 0.088 0.000 1.148 138 P CA 1.265 64.390 63.100 0.042 0.000 0.779 138 P CB 0.380 32.109 31.700 0.048 0.000 0.780 139 D N -1.666 118.820 120.400 0.143 0.000 2.720 139 D HA 0.153 4.751 4.640 -0.071 0.000 0.285 139 D C 1.472 177.989 176.300 0.361 0.000 1.359 139 D CA -0.556 53.584 54.000 0.234 0.000 0.818 139 D CB -0.907 40.041 40.800 0.246 0.000 1.108 139 D HN -0.011 nan 8.370 nan 0.000 0.474 140 G N 0.127 109.084 108.800 0.263 0.000 2.511 140 G HA2 0.178 4.096 3.960 -0.071 0.000 0.217 140 G HA3 0.178 4.096 3.960 -0.071 0.000 0.217 140 G C 0.575 175.699 174.900 0.374 0.000 1.133 140 G CA 0.332 45.622 45.100 0.317 0.000 0.792 140 G HN 0.304 nan 8.290 nan 0.000 0.539 141 L N -0.757 120.666 121.223 0.333 0.000 2.350 141 L HA 0.778 5.075 4.340 -0.071 0.000 0.260 141 L C -0.714 176.239 176.870 0.138 0.000 1.015 141 L CA -1.226 53.799 54.840 0.307 0.000 0.821 141 L CB 2.522 44.654 42.059 0.122 0.000 1.370 141 L HN -0.025 nan 8.230 nan 0.000 0.416 142 A N 1.411 124.234 122.820 0.004 0.000 2.402 142 A HA 0.755 5.033 4.320 -0.071 0.000 0.291 142 A C -1.310 176.105 177.584 -0.281 0.000 1.051 142 A CA -0.431 51.379 52.037 -0.378 0.000 0.716 142 A CB 1.641 20.143 19.000 -0.830 0.000 1.223 142 A HN 0.321 nan 8.150 nan 0.000 0.425 143 V N 3.187 122.756 119.914 -0.574 0.000 2.448 143 V HA 0.422 4.500 4.120 -0.071 0.000 0.295 143 V C -0.558 175.300 176.094 -0.393 0.000 1.025 143 V CA -0.539 61.427 62.300 -0.557 0.000 0.859 143 V CB 1.442 32.523 31.823 -1.237 0.000 0.988 143 V HN 0.821 nan 8.190 nan 0.000 0.431 144 L N 5.251 126.415 121.223 -0.099 0.000 2.260 144 L HA 0.787 5.085 4.340 -0.071 0.000 0.289 144 L C 0.562 177.473 176.870 0.068 0.000 1.057 144 L CA 0.390 55.205 54.840 -0.041 0.000 0.811 144 L CB 0.705 42.772 42.059 0.013 0.000 1.184 144 L HN 0.706 nan 8.230 nan 0.000 0.429 145 G N 6.316 115.189 108.800 0.122 0.000 2.356 145 G HA2 0.643 4.561 3.960 -0.071 0.000 0.322 145 G HA3 0.643 4.561 3.960 -0.071 0.000 0.322 145 G C -0.922 173.927 174.900 -0.086 0.000 1.125 145 G CA -0.457 44.754 45.100 0.185 0.000 0.885 145 G HN 0.601 nan 8.290 nan 0.000 0.467 146 I N 1.501 122.002 120.570 -0.115 0.000 2.499 146 I HA 0.304 4.432 4.170 -0.071 0.000 0.288 146 I C -0.825 175.193 176.117 -0.166 0.000 1.048 146 I CA -0.662 60.537 61.300 -0.168 0.000 1.062 146 I CB 2.102 40.074 38.000 -0.047 0.000 1.238 146 I HN 0.246 nan 8.210 nan 0.000 0.426 147 F N 5.840 125.743 119.950 -0.078 0.000 2.418 147 F HA 0.393 4.877 4.527 -0.071 0.000 0.341 147 F C -0.036 175.693 175.800 -0.119 0.000 1.120 147 F CA -0.342 57.520 58.000 -0.229 0.000 1.232 147 F CB 0.582 39.042 39.000 -0.899 0.000 1.175 147 F HN 0.151 nan 8.300 nan 0.000 0.569 148 L N 3.143 124.502 121.223 0.228 0.000 2.333 148 L HA 0.449 4.747 4.340 -0.071 0.000 0.280 148 L C -0.353 176.662 176.870 0.242 0.000 1.004 148 L CA -0.697 54.263 54.840 0.200 0.000 0.820 148 L CB 1.738 43.916 42.059 0.198 0.000 1.247 148 L HN 0.605 nan 8.230 nan 0.000 0.416 149 K N 1.913 122.436 120.400 0.204 0.000 2.281 149 K HA 0.835 5.113 4.320 -0.071 0.000 0.242 149 K C -1.256 175.396 176.600 0.087 0.000 0.971 149 K CA -0.926 55.482 56.287 0.203 0.000 0.834 149 K CB 2.080 34.728 32.500 0.246 0.000 1.181 149 K HN 0.165 nan 8.250 nan 0.000 0.435 150 V N 1.588 121.532 119.914 0.050 0.000 2.432 150 V HA 0.534 4.612 4.120 -0.071 0.000 0.275 150 V C 0.460 176.559 176.094 0.009 0.000 1.043 150 V CA 0.525 62.829 62.300 0.007 0.000 0.925 150 V CB 0.359 32.175 31.823 -0.011 0.000 0.985 150 V HN 1.112 nan 8.190 nan 0.000 0.466 151 G N 3.597 112.397 108.800 0.001 0.000 3.074 151 G HA2 0.257 4.175 3.960 -0.071 0.000 0.127 151 G HA3 0.257 4.175 3.960 -0.071 0.000 0.127 151 G C -0.051 174.848 174.900 -0.002 0.000 1.216 151 G CA 0.279 45.382 45.100 0.004 0.000 1.390 151 G HN 0.822 nan 8.290 nan 0.000 0.676 152 S N 0.609 116.312 115.700 0.005 0.000 2.585 152 S HA 0.645 5.073 4.470 -0.071 0.000 0.273 152 S C 0.563 175.163 174.600 0.000 0.000 1.339 152 S CA 0.479 58.681 58.200 0.003 0.000 1.028 152 S CB 1.285 64.490 63.200 0.009 0.000 0.906 152 S HN 1.764 nan 8.310 nan 0.000 0.528 153 A N 1.299 124.118 122.820 -0.002 0.000 2.386 153 A HA 0.498 4.776 4.320 -0.071 0.000 0.248 153 A C 0.267 177.860 177.584 0.015 0.000 1.082 153 A CA -0.476 51.559 52.037 -0.003 0.000 0.789 153 A CB 0.020 19.018 19.000 -0.002 0.000 1.025 153 A HN 0.781 nan 8.150 nan 0.000 0.490 154 K N 2.393 122.808 120.400 0.024 0.000 2.299 154 K HA 0.448 4.726 4.320 -0.071 0.000 0.268 154 K C -2.307 174.336 176.600 0.072 0.000 1.075 154 K CA -2.278 54.040 56.287 0.053 0.000 0.936 154 K CB 1.009 33.553 32.500 0.073 0.000 1.228 154 K HN 0.274 nan 8.250 nan 0.000 0.454 155 P HA -0.146 nan 4.420 nan 0.000 0.216 155 P C 0.904 178.272 177.300 0.113 0.000 1.153 155 P CA 1.293 64.437 63.100 0.072 0.000 0.858 155 P CB 0.256 31.986 31.700 0.050 0.000 0.789 156 G N -0.845 108.028 108.800 0.122 0.000 2.535 156 G HA2 -0.193 3.724 3.960 -0.071 0.000 0.218 156 G HA3 -0.193 3.724 3.960 -0.071 0.000 0.218 156 G C 1.293 176.404 174.900 0.353 0.000 1.122 156 G CA 0.242 45.444 45.100 0.171 0.000 0.769 156 G HN 0.254 nan 8.290 nan 0.000 0.549 157 L N -0.490 120.914 121.223 0.300 0.000 2.477 157 L HA 0.316 4.613 4.340 -0.071 0.000 0.220 157 L C 2.475 179.512 176.870 0.279 0.000 1.106 157 L CA 0.947 55.998 54.840 0.352 0.000 0.851 157 L CB 0.032 42.233 42.059 0.238 0.000 0.994 157 L HN 0.149 nan 8.230 nan 0.000 0.462 158 Q N 0.490 120.415 119.800 0.208 0.000 2.152 158 Q HA -0.252 4.045 4.340 -0.071 0.000 0.206 158 Q C 2.064 178.172 176.000 0.180 0.000 0.985 158 Q CA 1.975 57.867 55.803 0.149 0.000 0.863 158 Q CB -0.116 28.686 28.738 0.107 0.000 0.904 158 Q HN 0.483 nan 8.270 nan 0.000 0.422 159 K N -1.086 119.485 120.400 0.285 0.000 2.152 159 K HA -0.109 4.169 4.320 -0.071 0.000 0.206 159 K C 1.947 178.752 176.600 0.343 0.000 1.048 159 K CA 1.368 57.852 56.287 0.329 0.000 0.933 159 K CB -0.061 32.705 32.500 0.443 0.000 0.721 159 K HN 0.081 nan 8.250 nan 0.000 0.447 160 V N 0.685 120.751 119.914 0.254 0.000 2.323 160 V HA -0.197 3.881 4.120 -0.071 0.000 0.244 160 V C 2.224 178.205 176.094 -0.188 0.000 1.041 160 V CA 1.344 63.602 62.300 -0.069 0.000 1.025 160 V CB -0.238 31.584 31.823 -0.002 0.000 0.656 160 V HN 0.063 nan 8.190 nan 0.000 0.451 161 V N 0.355 120.253 119.914 -0.027 0.000 2.332 161 V HA -0.270 3.807 4.120 -0.071 0.000 0.248 161 V C 2.178 178.216 176.094 -0.094 0.000 1.055 161 V CA 2.206 64.475 62.300 -0.052 0.000 1.038 161 V CB -0.692 31.146 31.823 0.026 0.000 0.651 161 V HN 0.573 nan 8.190 nan 0.000 0.450 162 D N -0.718 119.664 120.400 -0.031 0.000 2.310 162 D HA -0.079 4.519 4.640 -0.071 0.000 0.212 162 D C 1.816 178.082 176.300 -0.058 0.000 0.965 162 D CA 0.907 54.892 54.000 -0.025 0.000 0.879 162 D CB 0.277 41.094 40.800 0.029 0.000 0.921 162 D HN 0.393 nan 8.370 nan 0.000 0.510 163 V N 0.415 120.259 119.914 -0.118 0.000 3.590 163 V HA 0.038 4.116 4.120 -0.071 0.000 0.265 163 V C 1.995 177.923 176.094 -0.277 0.000 1.239 163 V CA 0.237 62.439 62.300 -0.163 0.000 1.117 163 V CB -0.059 31.651 31.823 -0.187 0.000 0.818 163 V HN 0.104 nan 8.190 nan 0.000 0.451 164 L N 1.023 122.038 121.223 -0.347 0.000 2.187 164 L HA -0.151 4.147 4.340 -0.071 0.000 0.213 164 L C 2.384 179.109 176.870 -0.242 0.000 1.100 164 L CA 2.002 56.602 54.840 -0.399 0.000 0.765 164 L CB -0.746 41.043 42.059 -0.451 0.000 0.904 164 L HN 0.565 nan 8.230 nan 0.000 0.437 165 D N -0.550 119.750 120.400 -0.166 0.000 2.264 165 D HA -0.167 4.430 4.640 -0.071 0.000 0.208 165 D C 1.908 178.148 176.300 -0.101 0.000 0.966 165 D CA 1.433 55.366 54.000 -0.111 0.000 0.864 165 D CB -0.050 40.704 40.800 -0.077 0.000 0.933 165 D HN 0.422 nan 8.370 nan 0.000 0.499 166 S N 0.714 116.343 115.700 -0.118 0.000 2.528 166 S HA 0.022 4.450 4.470 -0.071 0.000 0.219 166 S C 1.707 176.242 174.600 -0.107 0.000 0.985 166 S CA -0.191 57.952 58.200 -0.097 0.000 0.914 166 S CB -0.665 62.483 63.200 -0.086 0.000 0.776 166 S HN 0.547 nan 8.310 nan 0.000 0.526 167 I N -2.073 118.411 120.570 -0.145 0.000 3.176 167 I HA 0.495 4.622 4.170 -0.071 0.000 0.339 167 I C 1.024 177.073 176.117 -0.114 0.000 1.505 167 I CA -0.765 60.456 61.300 -0.132 0.000 0.969 167 I CB 0.455 38.350 38.000 -0.175 0.000 1.636 167 I HN -0.040 nan 8.210 nan 0.000 0.523 168 K N 1.904 122.249 120.400 -0.092 0.000 2.063 168 K HA -0.089 4.189 4.320 -0.071 0.000 0.208 168 K C 0.810 177.385 176.600 -0.042 0.000 1.048 168 K CA 2.048 58.294 56.287 -0.069 0.000 0.928 168 K CB 0.028 32.496 32.500 -0.053 0.000 0.713 168 K HN 0.699 nan 8.250 nan 0.000 0.442 169 T N -1.334 113.198 114.554 -0.036 0.000 2.952 169 T HA 0.230 4.538 4.350 -0.071 0.000 0.286 169 T C -0.536 174.149 174.700 -0.026 0.000 1.024 169 T CA -1.096 60.991 62.100 -0.022 0.000 1.029 169 T CB 1.841 70.700 68.868 -0.017 0.000 1.094 169 T HN 0.119 nan 8.240 nan 0.000 0.515 170 K N 0.171 120.556 120.400 -0.025 0.000 2.511 170 K HA 0.292 4.569 4.320 -0.071 0.000 0.280 170 K C 1.387 177.956 176.600 -0.051 0.000 1.008 170 K CA 1.256 57.513 56.287 -0.050 0.000 1.050 170 K CB -0.658 31.793 32.500 -0.082 0.000 0.889 170 K HN 1.108 nan 8.250 nan 0.000 0.484 171 G N 3.263 112.032 108.800 -0.051 0.000 2.258 171 G HA2 -0.250 3.668 3.960 -0.071 0.000 0.233 171 G HA3 -0.250 3.668 3.960 -0.071 0.000 0.233 171 G C -0.263 174.616 174.900 -0.036 0.000 1.006 171 G CA -0.011 45.063 45.100 -0.043 0.000 0.620 171 G HN 0.599 nan 8.290 nan 0.000 0.511 172 K N 1.464 121.840 120.400 -0.040 0.000 2.298 172 K HA 0.546 4.824 4.320 -0.071 0.000 0.280 172 K C 0.345 176.913 176.600 -0.053 0.000 1.032 172 K CA 0.575 56.835 56.287 -0.045 0.000 0.958 172 K CB 1.223 33.693 32.500 -0.051 0.000 0.978 172 K HN 0.535 nan 8.250 nan 0.000 0.472 173 S N 0.402 116.071 115.700 -0.052 0.000 2.627 173 S HA 0.857 5.285 4.470 -0.071 0.000 0.283 173 S C -1.271 173.294 174.600 -0.059 0.000 1.127 173 S CA -0.989 57.175 58.200 -0.060 0.000 0.863 173 S CB 2.195 65.370 63.200 -0.043 0.000 1.121 173 S HN 0.652 nan 8.310 nan 0.000 0.479 174 A N 0.954 123.735 122.820 -0.064 0.000 2.574 174 A HA 0.657 4.935 4.320 -0.071 0.000 0.297 174 A C -1.399 176.187 177.584 0.004 0.000 1.062 174 A CA -0.862 51.153 52.037 -0.038 0.000 0.686 174 A CB 0.897 19.863 19.000 -0.058 0.000 1.285 174 A HN 0.807 nan 8.150 nan 0.000 0.403 175 D N 0.395 120.813 120.400 0.029 0.000 2.488 175 D HA 0.287 4.885 4.640 -0.071 0.000 0.238 175 D C -1.109 175.285 176.300 0.157 0.000 1.138 175 D CA 1.426 55.459 54.000 0.055 0.000 0.873 175 D CB 0.577 41.395 40.800 0.030 0.000 1.183 175 D HN 0.344 nan 8.370 nan 0.000 0.458 176 F N 1.663 121.560 119.950 -0.088 0.000 2.946 176 F HA 0.071 4.563 4.527 -0.058 0.000 0.375 176 F C -0.214 175.537 175.800 -0.081 0.000 1.320 176 F CA -0.572 57.371 58.000 -0.094 0.000 1.181 176 F CB 0.486 39.390 39.000 -0.159 0.000 2.051 176 F HN 0.112 nan 8.300 nan 0.000 0.622 177 T N -1.096 113.344 114.554 -0.191 0.000 2.927 177 T HA 0.383 4.691 4.350 -0.071 0.000 0.281 177 T C 0.442 175.017 174.700 -0.209 0.000 0.998 177 T CA -0.191 61.809 62.100 -0.167 0.000 1.019 177 T CB 1.356 70.174 68.868 -0.082 0.000 1.061 177 T HN 0.470 nan 8.240 nan 0.000 0.518 178 N N -1.426 117.203 118.700 -0.117 0.000 2.714 178 N HA -0.185 4.512 4.740 -0.071 0.000 0.250 178 N C -0.929 174.530 175.510 -0.084 0.000 1.117 178 N CA 0.612 53.615 53.050 -0.079 0.000 0.719 178 N CB -1.849 36.594 38.487 -0.073 0.000 1.081 178 N HN 0.653 nan 8.380 nan 0.000 0.557 179 F N 1.611 121.423 119.950 -0.231 0.000 2.420 179 F HA 0.320 4.810 4.527 -0.062 0.000 0.352 179 F C 0.298 176.169 175.800 0.118 0.000 1.108 179 F CA -1.020 56.900 58.000 -0.134 0.000 1.162 179 F CB 0.702 39.583 39.000 -0.198 0.000 1.118 179 F HN -0.040 nan 8.300 nan 0.000 0.510 180 D N 8.763 128.723 120.400 -0.733 0.000 2.396 180 D HA 0.243 4.840 4.640 -0.071 0.000 0.225 180 D C -1.716 174.276 176.300 -0.513 0.000 1.121 180 D CA -2.371 51.390 54.000 -0.399 0.000 0.853 180 D CB 1.598 42.250 40.800 -0.246 0.000 1.043 180 D HN 0.318 nan 8.370 nan 0.000 0.500 181 P HA -0.076 nan 4.420 nan 0.000 0.230 181 P C 1.022 178.375 177.300 0.088 0.000 1.158 181 P CA 0.357 63.504 63.100 0.078 0.000 0.769 181 P CB 0.452 32.166 31.700 0.022 0.000 0.807 182 R N -0.118 120.433 120.500 0.086 0.000 2.152 182 R HA -0.015 4.283 4.340 -0.071 0.000 0.232 182 R C 2.434 178.752 176.300 0.030 0.000 1.117 182 R CA 1.279 57.438 56.100 0.097 0.000 0.981 182 R CB -0.956 29.379 30.300 0.059 0.000 0.870 182 R HN 0.238 nan 8.270 nan 0.000 0.451 183 G N 0.167 108.953 108.800 -0.023 0.000 2.776 183 G HA2 -0.072 3.846 3.960 -0.071 0.000 0.209 183 G HA3 -0.072 3.846 3.960 -0.071 0.000 0.209 183 G C 1.061 176.002 174.900 0.068 0.000 1.145 183 G CA 0.103 45.204 45.100 0.002 0.000 0.791 183 G HN 0.177 nan 8.290 nan 0.000 0.530 184 L N -0.016 121.255 121.223 0.080 0.000 2.766 184 L HA 0.402 4.700 4.340 -0.071 0.000 0.242 184 L C 0.198 177.104 176.870 0.059 0.000 1.136 184 L CA -0.154 54.745 54.840 0.099 0.000 0.933 184 L CB 0.267 42.371 42.059 0.075 0.000 1.241 184 L HN 0.042 nan 8.230 nan 0.000 0.522 185 L N 1.997 123.246 121.223 0.044 0.000 2.307 185 L HA 0.413 4.710 4.340 -0.071 0.000 0.282 185 L C -1.846 175.029 176.870 0.009 0.000 1.051 185 L CA -1.799 53.052 54.840 0.018 0.000 0.804 185 L CB 0.791 42.849 42.059 -0.002 0.000 1.197 185 L HN -0.137 nan 8.230 nan 0.000 0.431 186 P HA 0.123 nan 4.420 nan 0.000 0.275 186 P C 0.091 177.379 177.300 -0.019 0.000 1.266 186 P CA -0.393 62.706 63.100 -0.002 0.000 0.793 186 P CB 1.166 32.864 31.700 -0.004 0.000 1.074 187 E N -0.565 119.622 120.200 -0.022 0.000 2.031 187 E HA -0.077 4.231 4.350 -0.071 0.000 0.193 187 E C 0.894 177.467 176.600 -0.046 0.000 0.994 187 E CA 1.060 57.441 56.400 -0.031 0.000 0.800 187 E CB -0.196 29.486 29.700 -0.030 0.000 0.752 187 E HN 0.348 nan 8.360 nan 0.000 0.447 188 S N -0.304 115.360 115.700 -0.059 0.000 2.586 188 S HA 0.223 4.651 4.470 -0.071 0.000 0.274 188 S C 0.437 174.993 174.600 -0.072 0.000 1.281 188 S CA -0.519 57.633 58.200 -0.080 0.000 1.035 188 S CB 0.674 63.800 63.200 -0.125 0.000 0.962 188 S HN 0.162 nan 8.310 nan 0.000 0.512 189 L N 2.606 123.795 121.223 -0.056 0.000 2.769 189 L HA 0.292 4.589 4.340 -0.071 0.000 0.240 189 L C -0.171 176.731 176.870 0.054 0.000 1.163 189 L CA -0.263 54.575 54.840 -0.004 0.000 0.962 189 L CB -0.017 42.046 42.059 0.007 0.000 1.258 189 L HN 0.542 nan 8.230 nan 0.000 0.513 190 D N 1.253 121.593 120.400 -0.100 0.000 2.488 190 D HA 0.165 4.763 4.640 -0.071 0.000 0.238 190 D C -0.429 175.777 176.300 -0.155 0.000 1.138 190 D CA 0.863 54.728 54.000 -0.224 0.000 0.873 190 D CB 0.535 40.957 40.800 -0.630 0.000 1.183 190 D HN 0.128 nan 8.370 nan 0.000 0.458 191 Y N -1.111 119.137 120.300 -0.086 0.000 2.705 191 Y HA 0.630 5.139 4.550 -0.070 0.000 0.332 191 Y C -1.632 174.222 175.900 -0.077 0.000 1.221 191 Y CA -1.466 56.563 58.100 -0.118 0.000 1.059 191 Y CB 1.007 39.449 38.460 -0.030 0.000 1.298 191 Y HN 0.235 nan 8.280 nan 0.000 0.459 192 W N 0.843 122.420 121.300 0.463 0.000 2.689 192 W HA 0.635 5.252 4.660 -0.072 0.000 0.340 192 W C -0.815 175.964 176.519 0.434 0.000 1.060 192 W CA -0.740 56.805 57.345 0.334 0.000 1.218 192 W CB 2.368 31.986 29.460 0.263 0.000 1.410 192 W HN 0.735 nan 8.180 nan 0.000 0.528 193 T N 2.667 117.576 114.554 0.591 0.000 2.916 193 T HA 0.698 5.006 4.350 -0.071 0.000 0.305 193 T C -1.671 173.283 174.700 0.423 0.000 1.119 193 T CA -0.213 62.145 62.100 0.431 0.000 1.008 193 T CB 1.457 70.518 68.868 0.321 0.000 1.129 193 T HN 0.342 nan 8.240 nan 0.000 0.480 194 Y N 1.688 122.118 120.300 0.217 0.000 2.641 194 Y HA 0.730 5.238 4.550 -0.071 0.000 0.333 194 Y C -3.257 172.771 175.900 0.214 0.000 1.174 194 Y CA -2.333 55.875 58.100 0.180 0.000 1.057 194 Y CB 0.773 39.329 38.460 0.159 0.000 1.322 194 Y HN 0.401 nan 8.280 nan 0.000 0.457 195 P HA 0.464 nan 4.420 nan 0.000 0.287 195 P C -0.469 176.915 177.300 0.140 0.000 1.281 195 P CA 0.463 63.597 63.100 0.057 0.000 0.781 195 P CB 1.822 33.593 31.700 0.118 0.000 0.903 196 G N 1.906 110.786 108.800 0.132 0.000 3.107 196 G HA2 0.665 4.583 3.960 -0.071 0.000 0.233 196 G HA3 0.665 4.583 3.960 -0.071 0.000 0.233 196 G C -0.901 174.190 174.900 0.318 0.000 1.168 196 G CA -0.390 44.914 45.100 0.340 0.000 0.801 196 G HN 0.641 nan 8.290 nan 0.000 0.605 197 S N -1.580 114.383 115.700 0.438 0.000 2.720 197 S HA 0.713 5.141 4.470 -0.071 0.000 0.287 197 S C -0.628 174.208 174.600 0.393 0.000 1.168 197 S CA -0.766 57.616 58.200 0.303 0.000 0.832 197 S CB 1.007 64.323 63.200 0.192 0.000 1.166 197 S HN 0.592 nan 8.310 nan 0.000 0.493 198 L N 1.567 122.910 121.223 0.201 0.000 2.439 198 L HA 0.284 4.582 4.340 -0.071 0.000 0.269 198 L C 1.715 178.693 176.870 0.180 0.000 1.179 198 L CA 0.042 54.990 54.840 0.179 0.000 0.828 198 L CB 0.849 42.922 42.059 0.024 0.000 1.106 198 L HN 1.096 nan 8.230 nan 0.000 0.467 199 T N -3.284 111.417 114.554 0.245 0.000 3.107 199 T HA 0.063 4.370 4.350 -0.071 0.000 0.249 199 T C 0.533 175.305 174.700 0.120 0.000 1.096 199 T CA 0.171 62.391 62.100 0.199 0.000 1.012 199 T CB -0.275 68.723 68.868 0.216 0.000 0.977 199 T HN 0.739 nan 8.240 nan 0.000 0.527 200 T N -1.342 113.123 114.554 -0.149 0.000 2.906 200 T HA 0.643 4.950 4.350 -0.071 0.000 0.295 200 T C -3.410 170.631 174.700 -1.097 0.000 1.075 200 T CA -2.385 59.263 62.100 -0.753 0.000 1.005 200 T CB 1.792 70.324 68.868 -0.559 0.000 1.136 200 T HN -0.239 nan 8.240 nan 0.000 0.498 201 P HA 0.139 nan 4.420 nan 0.000 0.266 201 P C -1.640 174.974 177.300 -1.142 0.000 1.193 201 P CA -1.067 60.880 63.100 -1.923 0.000 0.770 201 P CB 0.131 30.036 31.700 -2.992 0.000 0.836 202 P HA 0.007 nan 4.420 nan 0.000 0.242 202 P C 0.229 177.271 177.300 -0.430 0.000 1.197 202 P CA 0.424 63.113 63.100 -0.686 0.000 0.765 202 P CB -0.112 31.462 31.700 -0.210 0.000 0.936 203 L N -2.653 118.326 121.223 -0.407 0.000 3.839 203 L HA -0.203 4.095 4.340 -0.071 0.000 0.416 203 L C 0.342 177.186 176.870 -0.043 0.000 1.195 203 L CA 0.037 54.770 54.840 -0.179 0.000 0.946 203 L CB -2.300 39.674 42.059 -0.141 0.000 1.891 203 L HN 0.084 nan 8.230 nan 0.000 0.963 204 L N 0.793 121.993 121.223 -0.039 0.000 2.499 204 L HA 0.022 4.320 4.340 -0.071 0.000 0.273 204 L C 1.232 178.132 176.870 0.049 0.000 1.195 204 L CA 0.403 55.250 54.840 0.012 0.000 0.882 204 L CB 0.185 42.249 42.059 0.008 0.000 1.133 204 L HN 0.168 nan 8.230 nan 0.000 0.483 205 E N 2.953 123.188 120.200 0.058 0.000 1.979 205 E HA 0.125 4.432 4.350 -0.071 0.000 0.285 205 E C -0.236 176.403 176.600 0.065 0.000 1.188 205 E CA -0.235 56.213 56.400 0.081 0.000 1.214 205 E CB 0.110 29.860 29.700 0.083 0.000 1.210 205 E HN 0.634 nan 8.360 nan 0.000 0.477 206 C N 0.914 120.249 119.300 0.059 0.000 3.512 206 C HA 0.225 4.642 4.460 -0.071 0.000 0.276 206 C C 0.486 175.499 174.990 0.038 0.000 1.592 206 C CA -0.572 58.477 59.018 0.051 0.000 1.803 206 C CB -0.444 27.323 27.740 0.045 0.000 2.996 206 C HN 0.267 nan 8.230 nan 0.000 0.590 207 V N 1.638 121.551 119.914 -0.002 0.000 2.427 207 V HA 0.421 4.498 4.120 -0.071 0.000 0.286 207 V C 0.181 176.154 176.094 -0.202 0.000 1.034 207 V CA 0.355 62.560 62.300 -0.159 0.000 0.893 207 V CB 1.674 33.283 31.823 -0.357 0.000 0.982 207 V HN 0.363 nan 8.190 nan 0.000 0.452 208 T N 4.651 119.037 114.554 -0.279 0.000 2.738 208 T HA 0.316 4.624 4.350 -0.071 0.000 0.298 208 T C -0.573 173.873 174.700 -0.424 0.000 0.962 208 T CA -0.062 61.878 62.100 -0.267 0.000 0.972 208 T CB 0.114 68.832 68.868 -0.251 0.000 0.928 208 T HN 0.569 nan 8.240 nan 0.000 0.474 209 W N 3.727 124.784 121.300 -0.406 0.000 2.315 209 W HA 0.572 5.187 4.660 -0.075 0.000 0.316 209 W C 0.008 176.363 176.519 -0.274 0.000 1.211 209 W CA -0.729 56.380 57.345 -0.393 0.000 1.201 209 W CB 0.580 29.666 29.460 -0.624 0.000 1.184 209 W HN 0.441 nan 8.180 nan 0.000 0.544 210 I N 4.677 125.240 120.570 -0.012 0.000 2.466 210 I HA 0.199 4.327 4.170 -0.071 0.000 0.279 210 I C -0.876 175.268 176.117 0.044 0.000 1.033 210 I CA -0.871 60.377 61.300 -0.087 0.000 1.123 210 I CB 0.939 38.696 38.000 -0.405 0.000 1.237 210 I HN -0.087 nan 8.210 nan 0.000 0.460 211 V N 6.928 126.955 119.914 0.189 0.000 2.347 211 V HA 0.371 4.448 4.120 -0.071 0.000 0.280 211 V C 0.381 176.608 176.094 0.222 0.000 1.021 211 V CA -0.596 61.781 62.300 0.128 0.000 0.847 211 V CB 1.634 33.505 31.823 0.079 0.000 0.990 211 V HN 0.496 nan 8.190 nan 0.000 0.444 212 L N 4.332 125.591 121.223 0.060 0.000 2.426 212 L HA 0.254 4.552 4.340 -0.071 0.000 0.271 212 L C 1.648 178.575 176.870 0.095 0.000 1.169 212 L CA -0.002 54.868 54.840 0.050 0.000 0.836 212 L CB 0.520 42.572 42.059 -0.012 0.000 1.112 212 L HN 0.713 nan 8.230 nan 0.000 0.465 213 K N 2.332 122.663 120.400 -0.115 0.000 2.103 213 K HA -0.072 4.206 4.320 -0.071 0.000 0.204 213 K C 0.702 177.336 176.600 0.057 0.000 1.052 213 K CA 0.787 56.990 56.287 -0.140 0.000 0.945 213 K CB 0.246 32.300 32.500 -0.743 0.000 0.722 213 K HN 0.622 nan 8.250 nan 0.000 0.443 214 E N 2.557 122.736 120.200 -0.035 0.000 2.223 214 E HA 0.137 4.445 4.350 -0.071 0.000 0.282 214 E C -2.349 174.281 176.600 0.050 0.000 1.046 214 E CA -2.557 53.845 56.400 0.005 0.000 0.857 214 E CB 0.939 30.611 29.700 -0.046 0.000 1.055 214 E HN 0.158 nan 8.360 nan 0.000 0.409 215 P HA 0.185 nan 4.420 nan 0.000 0.278 215 P C -0.310 177.029 177.300 0.064 0.000 1.258 215 P CA -0.374 62.758 63.100 0.054 0.000 0.811 215 P CB 0.937 32.645 31.700 0.014 0.000 1.063 216 I N -2.369 118.245 120.570 0.073 0.000 2.577 216 I HA 0.523 4.651 4.170 -0.071 0.000 0.305 216 I C -0.208 175.957 176.117 0.080 0.000 0.986 216 I CA -0.768 60.575 61.300 0.071 0.000 1.189 216 I CB 1.642 39.690 38.000 0.080 0.000 1.355 216 I HN 0.067 nan 8.210 nan 0.000 0.476 217 S N 3.652 119.389 115.700 0.062 0.000 2.508 217 S HA 0.670 5.097 4.470 -0.071 0.000 0.284 217 S C -0.201 174.417 174.600 0.030 0.000 1.192 217 S CA -0.666 57.565 58.200 0.051 0.000 1.070 217 S CB 1.674 64.898 63.200 0.040 0.000 1.004 217 S HN 0.638 nan 8.310 nan 0.000 0.493 218 V N 0.604 120.519 119.914 0.002 0.000 3.001 218 V HA 0.886 4.964 4.120 -0.071 0.000 0.314 218 V C 0.040 176.097 176.094 -0.061 0.000 1.099 218 V CA -1.118 61.155 62.300 -0.045 0.000 0.989 218 V CB 1.615 33.367 31.823 -0.119 0.000 1.040 218 V HN 0.846 nan 8.190 nan 0.000 0.434 219 S N 1.336 116.991 115.700 -0.076 0.000 2.632 219 S HA 0.317 4.745 4.470 -0.071 0.000 0.267 219 S C 1.393 175.934 174.600 -0.098 0.000 1.276 219 S CA 0.148 58.308 58.200 -0.067 0.000 0.998 219 S CB 1.213 64.383 63.200 -0.050 0.000 0.953 219 S HN 1.893 nan 8.310 nan 0.000 0.547 220 S N 1.097 116.755 115.700 -0.070 0.000 2.383 220 S HA -0.197 4.231 4.470 -0.071 0.000 0.229 220 S C 1.355 175.900 174.600 -0.091 0.000 1.030 220 S CA 1.385 59.542 58.200 -0.073 0.000 1.002 220 S CB -0.897 62.278 63.200 -0.042 0.000 0.829 220 S HN 0.814 nan 8.310 nan 0.000 0.467 221 E N 1.650 121.803 120.200 -0.077 0.000 2.110 221 E HA -0.093 4.215 4.350 -0.071 0.000 0.193 221 E C 2.425 178.957 176.600 -0.113 0.000 0.988 221 E CA 1.390 57.746 56.400 -0.075 0.000 0.804 221 E CB -0.329 29.341 29.700 -0.050 0.000 0.745 221 E HN 0.690 nan 8.360 nan 0.000 0.458 222 Q N -0.040 119.669 119.800 -0.153 0.000 2.046 222 Q HA -0.104 4.193 4.340 -0.071 0.000 0.200 222 Q C 2.367 178.103 176.000 -0.439 0.000 0.975 222 Q CA 1.359 57.024 55.803 -0.230 0.000 0.836 222 Q CB -0.203 28.398 28.738 -0.229 0.000 0.896 222 Q HN 0.212 nan 8.270 nan 0.000 0.428 223 V N 0.826 120.447 119.914 -0.487 0.000 2.548 223 V HA -0.170 3.908 4.120 -0.071 0.000 0.249 223 V C 1.939 177.837 176.094 -0.327 0.000 1.055 223 V CA 1.102 63.016 62.300 -0.643 0.000 1.065 223 V CB -0.211 31.359 31.823 -0.421 0.000 0.681 223 V HN 0.334 nan 8.190 nan 0.000 0.462 224 L N -0.323 120.793 121.223 -0.179 0.000 2.131 224 L HA -0.187 4.111 4.340 -0.071 0.000 0.210 224 L C 2.610 179.447 176.870 -0.055 0.000 1.092 224 L CA 1.809 56.603 54.840 -0.077 0.000 0.759 224 L CB -0.478 41.550 42.059 -0.052 0.000 0.903 224 L HN 0.302 nan 8.230 nan 0.000 0.435 225 K N -0.994 119.362 120.400 -0.072 0.000 2.217 225 K HA -0.105 4.173 4.320 -0.071 0.000 0.202 225 K C 2.031 178.635 176.600 0.007 0.000 1.051 225 K CA 0.907 57.175 56.287 -0.030 0.000 0.952 225 K CB -0.089 32.391 32.500 -0.034 0.000 0.736 225 K HN 0.083 nan 8.250 nan 0.000 0.453 226 F N 1.769 121.487 119.950 -0.387 0.000 2.134 226 F HA -0.104 4.390 4.527 -0.056 0.000 0.299 226 F C 1.990 177.589 175.800 -0.336 0.000 1.097 226 F CA 1.195 58.799 58.000 -0.660 0.000 1.264 226 F CB -0.441 37.757 39.000 -1.336 0.000 1.001 226 F HN -0.081 nan 8.300 nan 0.000 0.479 227 R N 0.041 120.574 120.500 0.055 0.000 2.357 227 R HA -0.072 4.225 4.340 -0.071 0.000 0.202 227 R C 1.623 177.996 176.300 0.123 0.000 1.047 227 R CA 0.522 56.755 56.100 0.221 0.000 1.034 227 R CB -0.225 30.185 30.300 0.183 0.000 0.875 227 R HN 0.274 nan 8.270 nan 0.000 0.473 228 K N 0.248 120.680 120.400 0.054 0.000 2.379 228 K HA 0.128 4.405 4.320 -0.071 0.000 0.194 228 K C 0.425 177.028 176.600 0.006 0.000 1.031 228 K CA 0.038 56.337 56.287 0.019 0.000 1.037 228 K CB 0.303 32.797 32.500 -0.009 0.000 0.824 228 K HN 0.083 nan 8.250 nan 0.000 0.516 229 L N 1.235 122.471 121.223 0.022 0.000 2.474 229 L HA 0.025 4.322 4.340 -0.071 0.000 0.259 229 L C 0.151 177.004 176.870 -0.029 0.000 1.232 229 L CA 0.130 54.973 54.840 0.005 0.000 0.821 229 L CB 0.273 42.378 42.059 0.076 0.000 1.108 229 L HN 0.135 nan 8.230 nan 0.000 0.495 230 N N -0.300 118.375 118.700 -0.042 0.000 2.269 230 N HA 0.287 4.985 4.740 -0.071 0.000 0.304 230 N C 0.100 175.594 175.510 -0.026 0.000 1.072 230 N CA -0.611 52.411 53.050 -0.046 0.000 0.802 230 N CB 1.719 40.208 38.487 0.004 0.000 1.348 230 N HN 0.423 nan 8.380 nan 0.000 0.484 231 F N 0.339 120.299 119.950 0.016 0.000 2.293 231 F HA -0.036 4.426 4.527 -0.108 0.000 0.297 231 F C 1.614 177.372 175.800 -0.070 0.000 1.089 231 F CA 0.025 58.002 58.000 -0.038 0.000 1.377 231 F CB 0.186 39.179 39.000 -0.011 0.000 1.051 231 F HN 0.517 nan 8.300 nan 0.000 0.511 232 N N 1.193 119.992 118.700 0.166 0.000 2.424 232 N HA 0.150 4.848 4.740 -0.071 0.000 0.257 232 N C 0.173 175.700 175.510 0.028 0.000 1.250 232 N CA 0.168 53.265 53.050 0.077 0.000 0.946 232 N CB 0.750 39.282 38.487 0.074 0.000 1.175 232 N HN 0.035 nan 8.380 nan 0.000 0.477 233 G N -0.716 108.089 108.800 0.009 0.000 2.528 233 G HA2 0.134 4.052 3.960 -0.071 0.000 0.289 233 G HA3 0.134 4.052 3.960 -0.071 0.000 0.289 233 G C -0.454 174.445 174.900 -0.001 0.000 1.192 233 G CA -0.601 44.495 45.100 -0.007 0.000 0.921 233 G HN 0.757 nan 8.290 nan 0.000 0.512 234 E N -0.690 119.506 120.200 -0.008 0.000 2.452 234 E HA 0.315 4.623 4.350 -0.071 0.000 0.261 234 E C 1.311 177.910 176.600 -0.002 0.000 0.987 234 E CA 0.954 57.351 56.400 -0.006 0.000 0.926 234 E CB 0.046 29.740 29.700 -0.011 0.000 0.934 234 E HN 1.090 nan 8.360 nan 0.000 0.452 235 G N 3.405 112.206 108.800 0.001 0.000 2.159 235 G HA2 -0.282 3.636 3.960 -0.071 0.000 0.256 235 G HA3 -0.282 3.636 3.960 -0.071 0.000 0.256 235 G C -0.141 174.763 174.900 0.008 0.000 0.977 235 G CA 0.486 45.588 45.100 0.003 0.000 0.652 235 G HN 0.587 nan 8.290 nan 0.000 0.531 236 E N 0.211 120.418 120.200 0.012 0.000 2.249 236 E HA 0.508 4.816 4.350 -0.071 0.000 0.263 236 E C -2.499 174.115 176.600 0.023 0.000 0.950 236 E CA -2.287 54.123 56.400 0.018 0.000 0.827 236 E CB 1.294 31.007 29.700 0.022 0.000 1.220 236 E HN 0.066 nan 8.360 nan 0.000 0.411 237 P HA -0.092 nan 4.420 nan 0.000 0.265 237 P C -0.811 176.515 177.300 0.043 0.000 1.187 237 P CA 0.369 63.489 63.100 0.032 0.000 0.766 237 P CB 0.402 32.122 31.700 0.033 0.000 0.820 238 E N 2.065 122.290 120.200 0.042 0.000 2.290 238 E HA 0.065 4.373 4.350 -0.071 0.000 0.277 238 E C -0.516 176.128 176.600 0.073 0.000 1.035 238 E CA -0.182 56.248 56.400 0.050 0.000 0.873 238 E CB 0.383 30.105 29.700 0.037 0.000 1.029 238 E HN 0.210 nan 8.360 nan 0.000 0.419 239 E N 5.039 125.299 120.200 0.101 0.000 2.267 239 E HA 0.213 4.521 4.350 -0.071 0.000 0.248 239 E C -1.083 175.593 176.600 0.127 0.000 0.899 239 E CA -0.505 55.991 56.400 0.159 0.000 0.764 239 E CB 0.600 30.442 29.700 0.238 0.000 1.227 239 E HN 0.510 nan 8.360 nan 0.000 0.421 240 L N 3.877 125.142 121.223 0.070 0.000 2.525 240 L HA 0.104 4.402 4.340 -0.071 0.000 0.278 240 L C 1.018 177.731 176.870 -0.262 0.000 1.218 240 L CA 0.396 55.222 54.840 -0.024 0.000 0.878 240 L CB 0.321 42.403 42.059 0.037 0.000 1.127 240 L HN 0.576 nan 8.230 nan 0.000 0.492 241 M N 6.231 125.549 119.600 -0.470 0.000 2.557 241 M HA 0.324 4.762 4.480 -0.071 0.000 0.328 241 M C -0.745 175.313 176.300 -0.403 0.000 1.423 241 M CA -0.303 54.327 55.300 -1.116 0.000 1.418 241 M CB -0.126 32.101 32.600 -0.621 0.000 1.381 241 M HN 0.454 nan 8.290 nan 0.000 0.467 242 V N 0.907 120.607 119.914 -0.358 0.000 3.114 242 V HA 0.560 4.638 4.120 -0.071 0.000 0.308 242 V C -0.416 175.670 176.094 -0.013 0.000 1.168 242 V CA -0.941 61.325 62.300 -0.057 0.000 1.015 242 V CB 1.952 33.872 31.823 0.162 0.000 1.050 242 V HN 0.734 nan 8.190 nan 0.000 0.433 243 D N 2.332 122.757 120.400 0.041 0.000 2.699 243 D HA -0.153 4.445 4.640 -0.071 0.000 0.239 243 D C 0.262 176.389 176.300 -0.289 0.000 1.136 243 D CA 1.373 55.447 54.000 0.124 0.000 0.668 243 D CB -0.851 40.020 40.800 0.118 0.000 1.060 243 D HN 1.072 nan 8.370 nan 0.000 0.429 244 N N 0.295 118.747 118.700 -0.412 0.000 2.758 244 N HA 0.052 4.750 4.740 -0.071 0.000 0.293 244 N C -0.068 175.089 175.510 -0.588 0.000 1.273 244 N CA -0.567 51.830 53.050 -1.089 0.000 1.022 244 N CB -0.404 37.675 38.487 -0.680 0.000 1.334 244 N HN 0.426 nan 8.380 nan 0.000 0.519 245 W N -0.473 120.667 121.300 -0.267 0.000 2.761 245 W HA 0.552 5.169 4.660 -0.072 0.000 0.340 245 W C -0.447 176.217 176.519 0.242 0.000 1.072 245 W CA -1.100 56.297 57.345 0.086 0.000 1.215 245 W CB 0.723 30.227 29.460 0.073 0.000 1.420 245 W HN -0.143 nan 8.180 nan 0.000 0.519 246 R N 4.055 124.812 120.500 0.429 0.000 2.368 246 R HA 0.414 4.712 4.340 -0.071 0.000 0.302 246 R C -2.126 174.339 176.300 0.274 0.000 1.002 246 R CA -1.492 54.740 56.100 0.220 0.000 0.929 246 R CB 1.596 32.048 30.300 0.253 0.000 1.073 246 R HN 0.199 nan 8.270 nan 0.000 0.464 247 P HA 0.087 nan 4.420 nan 0.000 0.274 247 P C -0.978 176.372 177.300 0.083 0.000 1.256 247 P CA -0.353 62.895 63.100 0.247 0.000 0.795 247 P CB 0.624 32.412 31.700 0.146 0.000 1.038 248 A N 1.674 124.525 122.820 0.052 0.000 2.540 248 A HA 0.118 4.396 4.320 -0.071 0.000 0.239 248 A C 0.503 178.063 177.584 -0.040 0.000 1.061 248 A CA 0.225 52.240 52.037 -0.036 0.000 0.758 248 A CB -0.457 18.517 19.000 -0.044 0.000 0.991 248 A HN 0.436 nan 8.150 nan 0.000 0.502 249 Q N 0.910 120.673 119.800 -0.061 0.000 2.241 249 Q HA 0.466 4.764 4.340 -0.071 0.000 0.262 249 Q C -2.529 173.443 176.000 -0.048 0.000 1.014 249 Q CA -2.137 53.642 55.803 -0.042 0.000 0.885 249 Q CB 0.175 28.903 28.738 -0.018 0.000 1.311 249 Q HN 0.471 nan 8.270 nan 0.000 0.461 250 P HA -0.043 nan 4.420 nan 0.000 0.264 250 P C 0.543 177.824 177.300 -0.032 0.000 1.193 250 P CA -0.011 63.070 63.100 -0.032 0.000 0.763 250 P CB 0.435 32.123 31.700 -0.020 0.000 0.810 251 L N 4.043 125.237 121.223 -0.048 0.000 2.141 251 L HA -0.120 4.178 4.340 -0.071 0.000 0.209 251 L C 1.019 177.884 176.870 -0.008 0.000 1.094 251 L CA 1.596 56.404 54.840 -0.053 0.000 0.763 251 L CB -0.652 41.362 42.059 -0.074 0.000 0.908 251 L HN 0.386 nan 8.230 nan 0.000 0.437 252 K N -0.953 119.445 120.400 -0.003 0.000 1.898 252 K HA -0.353 3.925 4.320 -0.071 0.000 0.256 252 K C 0.367 176.978 176.600 0.018 0.000 1.652 252 K CA 1.484 57.778 56.287 0.012 0.000 0.589 252 K CB -1.443 31.073 32.500 0.027 0.000 0.785 252 K HN 0.325 nan 8.250 nan 0.000 0.824 253 N N 2.441 121.160 118.700 0.031 0.000 3.245 253 N HA 0.080 4.778 4.740 -0.071 0.000 0.296 253 N C -0.936 174.604 175.510 0.051 0.000 1.254 253 N CA 0.259 53.330 53.050 0.035 0.000 1.190 253 N CB 0.012 38.520 38.487 0.035 0.000 1.460 253 N HN 0.220 nan 8.380 nan 0.000 0.538 254 R N 0.427 120.956 120.500 0.049 0.000 2.771 254 R HA 0.407 4.705 4.340 -0.071 0.000 0.274 254 R C -0.884 175.449 176.300 0.054 0.000 0.987 254 R CA -0.791 55.353 56.100 0.074 0.000 0.908 254 R CB 1.967 32.335 30.300 0.114 0.000 1.213 254 R HN 0.321 nan 8.270 nan 0.000 0.468 255 Q N 1.662 121.509 119.800 0.078 0.000 2.337 255 Q HA 0.465 4.763 4.340 -0.071 0.000 0.270 255 Q C -0.788 175.274 176.000 0.103 0.000 1.043 255 Q CA -0.659 55.182 55.803 0.063 0.000 0.794 255 Q CB 2.862 31.633 28.738 0.054 0.000 1.281 255 Q HN 0.416 nan 8.270 nan 0.000 0.446 256 I N 2.778 123.394 120.570 0.076 0.000 2.342 256 I HA 0.272 4.399 4.170 -0.071 0.000 0.291 256 I C -0.083 176.124 176.117 0.149 0.000 1.010 256 I CA -0.611 60.771 61.300 0.136 0.000 1.308 256 I CB 0.634 38.655 38.000 0.036 0.000 1.400 256 I HN 0.226 nan 8.210 nan 0.000 0.488 257 K N 5.090 125.607 120.400 0.195 0.000 2.164 257 K HA 0.734 5.011 4.320 -0.071 0.000 0.258 257 K C -0.639 176.041 176.600 0.133 0.000 0.951 257 K CA -0.612 55.744 56.287 0.115 0.000 0.844 257 K CB 2.223 34.760 32.500 0.063 0.000 1.099 257 K HN 0.649 nan 8.250 nan 0.000 0.435 258 A N 0.792 123.582 122.820 -0.049 0.000 2.324 258 A HA 0.351 4.629 4.320 -0.071 0.000 0.330 258 A C 0.862 178.183 177.584 -0.438 0.000 1.165 258 A CA -0.408 51.425 52.037 -0.339 0.000 0.813 258 A CB 0.677 19.261 19.000 -0.694 0.000 1.197 258 A HN 0.727 nan 8.150 nan 0.000 0.484 259 S N 0.652 115.997 115.700 -0.592 0.000 2.558 259 S HA 0.261 4.689 4.470 -0.071 0.000 0.217 259 S C 0.279 174.886 174.600 0.011 0.000 0.975 259 S CA 0.328 58.237 58.200 -0.485 0.000 0.912 259 S CB -0.717 61.791 63.200 -1.153 0.000 0.776 259 S HN 0.932 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.917 119.950 -0.056 0.000 2.286 260 F HA 0.000 4.484 4.527 -0.071 0.000 0.279 260 F CA 0.000 57.967 58.000 -0.056 0.000 1.383 260 F CB 0.000 38.892 39.000 -0.179 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574