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 3ibi_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 0.000 175.384 175.328 0.094 0.000 0.993 3 H CA 0.000 56.073 56.048 0.041 0.000 1.023 3 H CB 0.000 29.767 29.762 0.008 0.000 1.292 4 H N 2.358 121.352 119.070 -0.127 0.000 2.690 4 H HA 0.079 4.607 4.556 -0.046 0.000 0.365 4 H C 0.411 175.670 175.328 -0.115 0.000 1.142 4 H CA 0.432 56.426 56.048 -0.090 0.000 1.417 4 H CB 0.620 30.286 29.762 -0.160 0.000 1.446 4 H HN 0.514 nan 8.280 nan 0.000 0.599 5 W N 3.826 124.905 121.300 -0.367 0.000 2.137 5 W HA 0.466 5.116 4.660 -0.016 0.000 0.344 5 W C -0.417 176.032 176.519 -0.117 0.000 1.286 5 W CA -0.061 57.151 57.345 -0.223 0.000 1.240 5 W CB -0.198 28.972 29.460 -0.482 0.000 1.141 5 W HN 0.701 nan 8.180 nan 0.000 0.579 6 G N 1.303 110.212 108.800 0.182 0.000 2.694 6 G HA2 0.392 4.318 3.960 -0.056 0.000 0.246 6 G HA3 0.392 4.318 3.960 -0.056 0.000 0.246 6 G C -1.856 173.016 174.900 -0.048 0.000 1.205 6 G CA -0.732 44.288 45.100 -0.132 0.000 0.891 6 G HN 0.469 nan 8.290 nan 0.000 0.515 7 Y N 0.803 121.097 120.300 -0.009 0.000 2.719 7 Y HA 0.487 4.996 4.550 -0.069 0.000 0.251 7 Y C 1.324 177.179 175.900 -0.075 0.000 1.159 7 Y CA -0.181 57.920 58.100 0.002 0.000 1.166 7 Y CB 1.104 39.554 38.460 -0.018 0.000 1.219 7 Y HN 0.662 nan 8.280 nan 0.000 0.551 8 G N 0.136 108.951 108.800 0.025 0.000 2.535 8 G HA2 0.143 4.070 3.960 -0.056 0.000 0.303 8 G HA3 0.143 4.070 3.960 -0.056 0.000 0.303 8 G C 0.789 175.704 174.900 0.025 0.000 1.237 8 G CA -0.509 44.611 45.100 0.034 0.000 0.986 8 G HN 0.203 nan 8.290 nan 0.000 0.494 9 K N -1.234 119.176 120.400 0.017 0.000 2.147 9 K HA -0.131 4.156 4.320 -0.056 0.000 0.205 9 K C 1.618 178.097 176.600 -0.202 0.000 1.049 9 K CA 1.564 57.787 56.287 -0.107 0.000 0.936 9 K CB -0.102 32.279 32.500 -0.198 0.000 0.722 9 K HN 0.624 nan 8.250 nan 0.000 0.446 10 H N -0.959 118.122 119.070 0.017 0.000 2.586 10 H HA 0.100 4.621 4.556 -0.058 0.000 0.273 10 H C 0.226 175.320 175.328 -0.390 0.000 0.997 10 H CA 0.504 56.455 56.048 -0.161 0.000 1.177 10 H CB 0.492 30.262 29.762 0.013 0.000 1.471 10 H HN 0.393 nan 8.280 nan 0.000 0.538 11 N N -0.517 118.144 118.700 -0.064 0.000 2.142 11 N HA 0.104 4.811 4.740 -0.056 0.000 0.233 11 N C 0.661 176.308 175.510 0.229 0.000 1.335 11 N CA 0.191 53.256 53.050 0.025 0.000 0.837 11 N CB -0.035 38.382 38.487 -0.117 0.000 1.238 11 N HN 0.155 nan 8.380 nan 0.000 0.501 12 G N 1.398 110.275 108.800 0.128 0.000 2.588 12 G HA2 0.309 4.235 3.960 -0.056 0.000 0.278 12 G HA3 0.309 4.235 3.960 -0.056 0.000 0.278 12 G C -1.476 173.003 174.900 -0.702 0.000 1.307 12 G CA -1.108 43.931 45.100 -0.102 0.000 1.016 12 G HN -0.088 nan 8.290 nan 0.000 0.503 13 P HA -0.151 nan 4.420 nan 0.000 0.218 13 P C 1.496 178.305 177.300 -0.819 0.000 1.152 13 P CA 1.235 63.270 63.100 -1.775 0.000 0.857 13 P CB 0.231 31.275 31.700 -1.093 0.000 0.787 14 E N -2.139 117.784 120.200 -0.461 0.000 2.478 14 E HA -0.124 4.193 4.350 -0.056 0.000 0.198 14 E C 1.476 177.966 176.600 -0.183 0.000 1.046 14 E CA 0.861 57.098 56.400 -0.271 0.000 0.870 14 E CB -0.577 28.951 29.700 -0.287 0.000 0.818 14 E HN 0.554 nan 8.360 nan 0.000 0.527 15 H N -2.052 116.980 119.070 -0.064 0.000 2.729 15 H HA 0.024 4.547 4.556 -0.054 0.000 0.263 15 H C 1.272 176.676 175.328 0.127 0.000 0.961 15 H CA -0.062 56.015 56.048 0.048 0.000 1.217 15 H CB 0.191 30.014 29.762 0.103 0.000 1.447 15 H HN 0.189 nan 8.280 nan 0.000 0.496 16 W N 2.046 123.421 121.300 0.126 0.000 2.325 16 W HA -0.182 4.446 4.660 -0.054 0.000 0.299 16 W C 2.483 179.061 176.519 0.098 0.000 1.215 16 W CA 1.542 58.955 57.345 0.112 0.000 1.244 16 W CB -1.364 28.105 29.460 0.015 0.000 1.140 16 W HN 0.575 nan 8.180 nan 0.000 0.523 17 H N -0.624 118.616 119.070 0.283 0.000 2.460 17 H HA -0.098 4.425 4.556 -0.055 0.000 0.297 17 H C 1.880 177.274 175.328 0.111 0.000 1.103 17 H CA 2.016 58.166 56.048 0.169 0.000 1.292 17 H CB -0.725 29.087 29.762 0.084 0.000 1.376 17 H HN 0.054 nan 8.280 nan 0.000 0.531 18 K N 0.180 120.256 120.400 -0.539 0.000 2.002 18 K HA -0.130 4.156 4.320 -0.056 0.000 0.209 18 K C 1.529 178.013 176.600 -0.194 0.000 1.048 18 K CA 1.689 57.776 56.287 -0.335 0.000 0.930 18 K CB 0.036 32.360 32.500 -0.294 0.000 0.714 18 K HN 0.431 nan 8.250 nan 0.000 0.438 19 D N -0.766 119.488 120.400 -0.243 0.000 2.305 19 D HA 0.000 4.607 4.640 -0.056 0.000 0.206 19 D C -0.246 175.543 176.300 -0.852 0.000 0.974 19 D CA 0.793 54.462 54.000 -0.553 0.000 0.871 19 D CB 0.380 40.736 40.800 -0.740 0.000 0.947 19 D HN 0.053 nan 8.370 nan 0.000 0.516 20 F N -0.131 119.795 119.950 -0.040 0.000 2.686 20 F HA 0.302 4.794 4.527 -0.058 0.000 0.365 20 F C -1.874 173.941 175.800 0.025 0.000 1.196 20 F CA -2.093 55.882 58.000 -0.041 0.000 1.198 20 F CB 1.841 40.772 39.000 -0.116 0.000 1.454 20 F HN -0.257 nan 8.300 nan 0.000 0.539 21 P HA -0.199 nan 4.420 nan 0.000 0.218 21 P C 1.970 179.349 177.300 0.132 0.000 1.146 21 P CA 1.301 64.478 63.100 0.128 0.000 0.813 21 P CB 0.377 32.120 31.700 0.071 0.000 0.778 22 I N -1.294 119.353 120.570 0.129 0.000 3.083 22 I HA -0.157 3.980 4.170 -0.056 0.000 0.273 22 I C 1.697 177.879 176.117 0.109 0.000 1.297 22 I CA 0.406 61.766 61.300 0.100 0.000 1.452 22 I CB -0.139 37.910 38.000 0.081 0.000 1.078 22 I HN -0.093 nan 8.210 nan 0.000 0.484 23 A N 0.492 123.406 122.820 0.156 0.000 2.070 23 A HA -0.179 4.108 4.320 -0.056 0.000 0.220 23 A C 1.940 179.589 177.584 0.109 0.000 1.159 23 A CA 1.287 53.423 52.037 0.165 0.000 0.656 23 A CB -0.265 18.894 19.000 0.265 0.000 0.800 23 A HN 0.460 nan 8.150 nan 0.000 0.453 24 K N -0.129 120.324 120.400 0.087 0.000 2.498 24 K HA 0.239 4.526 4.320 -0.056 0.000 0.207 24 K C 0.960 177.582 176.600 0.037 0.000 1.033 24 K CA 0.074 56.383 56.287 0.036 0.000 1.138 24 K CB 0.612 33.113 32.500 0.002 0.000 0.860 24 K HN 0.382 nan 8.250 nan 0.000 0.490 25 G N 1.008 109.841 108.800 0.054 0.000 2.583 25 G HA2 -0.069 3.858 3.960 -0.056 0.000 0.275 25 G HA3 -0.069 3.858 3.960 -0.056 0.000 0.275 25 G C 0.575 175.503 174.900 0.045 0.000 1.342 25 G CA -0.275 44.855 45.100 0.050 0.000 1.030 25 G HN 0.100 nan 8.290 nan 0.000 0.520 26 E N -0.642 119.587 120.200 0.049 0.000 2.442 26 E HA 0.001 4.317 4.350 -0.056 0.000 0.195 26 E C 1.227 177.869 176.600 0.070 0.000 1.030 26 E CA 0.360 56.790 56.400 0.049 0.000 0.869 26 E CB 0.307 30.033 29.700 0.044 0.000 0.857 26 E HN 0.610 nan 8.360 nan 0.000 0.505 27 R N 0.326 120.880 120.500 0.090 0.000 2.638 27 R HA 0.254 4.561 4.340 -0.056 0.000 0.261 27 R C -0.146 176.252 176.300 0.162 0.000 1.515 27 R CA -0.393 55.788 56.100 0.136 0.000 1.623 27 R CB 0.240 30.629 30.300 0.148 0.000 1.347 27 R HN -0.278 nan 8.270 nan 0.000 0.705 28 Q N 0.726 120.604 119.800 0.130 0.000 2.260 28 Q HA 0.450 4.757 4.340 -0.056 0.000 0.238 28 Q C -0.418 175.669 176.000 0.146 0.000 0.948 28 Q CA -0.235 55.645 55.803 0.128 0.000 0.895 28 Q CB 2.048 30.836 28.738 0.084 0.000 1.218 28 Q HN 0.466 nan 8.270 nan 0.000 0.470 29 S N 1.700 117.479 115.700 0.132 0.000 2.599 29 S HA 0.650 5.087 4.470 -0.056 0.000 0.294 29 S C -2.364 172.199 174.600 -0.062 0.000 1.094 29 S CA -1.105 57.109 58.200 0.023 0.000 0.931 29 S CB 2.157 65.375 63.200 0.030 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.521 nan 4.420 nan 0.000 0.293 30 P C -0.985 176.120 177.300 -0.325 0.000 1.304 30 P CA -0.411 62.314 63.100 -0.625 0.000 0.767 30 P CB 0.571 31.721 31.700 -0.917 0.000 1.247 31 V N -4.594 115.122 119.914 -0.331 0.000 3.159 31 V HA 0.549 4.636 4.120 -0.056 0.000 0.308 31 V C -0.920 175.092 176.094 -0.136 0.000 1.190 31 V CA -1.082 61.087 62.300 -0.219 0.000 1.037 31 V CB 1.430 33.036 31.823 -0.362 0.000 1.060 31 V HN 0.443 nan 8.190 nan 0.000 0.437 32 D N 0.793 121.117 120.400 -0.126 0.000 2.304 32 D HA 0.447 5.054 4.640 -0.056 0.000 0.250 32 D C -0.389 175.817 176.300 -0.157 0.000 1.107 32 D CA -0.139 53.802 54.000 -0.100 0.000 0.885 32 D CB 1.036 41.783 40.800 -0.089 0.000 1.192 32 D HN 0.658 nan 8.370 nan 0.000 0.436 33 I N 3.325 123.785 120.570 -0.183 0.000 2.307 33 I HA 0.107 4.244 4.170 -0.056 0.000 0.287 33 I C -0.040 175.867 176.117 -0.349 0.000 1.054 33 I CA -0.596 60.501 61.300 -0.338 0.000 1.218 33 I CB 0.885 38.557 38.000 -0.547 0.000 1.398 33 I HN 0.353 nan 8.210 nan 0.000 0.475 34 D N 5.305 125.557 120.400 -0.246 0.000 2.374 34 D HA -0.001 4.605 4.640 -0.056 0.000 0.240 34 D C 1.540 177.726 176.300 -0.191 0.000 1.229 34 D CA -0.103 53.803 54.000 -0.156 0.000 0.895 34 D CB 1.093 41.848 40.800 -0.075 0.000 1.046 34 D HN 0.657 nan 8.370 nan 0.000 0.498 35 T N 1.385 115.791 114.554 -0.245 0.000 2.803 35 T HA -0.237 4.079 4.350 -0.056 0.000 0.269 35 T C 1.431 176.034 174.700 -0.162 0.000 1.052 35 T CA 1.350 63.321 62.100 -0.215 0.000 1.136 35 T CB -0.455 68.306 68.868 -0.178 0.000 0.864 35 T HN 0.513 nan 8.240 nan 0.000 0.467 36 H N 0.384 119.459 119.070 0.009 0.000 2.470 36 H HA 0.179 4.701 4.556 -0.056 0.000 0.289 36 H C 2.321 177.653 175.328 0.006 0.000 1.033 36 H CA 1.461 57.521 56.048 0.020 0.000 1.331 36 H CB -0.021 29.747 29.762 0.010 0.000 1.414 36 H HN 0.357 nan 8.280 nan 0.000 0.545 37 T N -0.060 114.541 114.554 0.079 0.000 3.054 37 T HA 0.233 4.549 4.350 -0.056 0.000 0.259 37 T C 1.072 175.783 174.700 0.019 0.000 1.092 37 T CA 0.396 62.519 62.100 0.038 0.000 1.121 37 T CB -0.081 68.793 68.868 0.010 0.000 0.912 37 T HN 0.363 nan 8.240 nan 0.000 0.489 38 A N 1.996 124.819 122.820 0.004 0.000 2.477 38 A HA 0.404 4.690 4.320 -0.056 0.000 0.246 38 A C 0.267 177.876 177.584 0.043 0.000 1.078 38 A CA -0.010 52.046 52.037 0.032 0.000 0.770 38 A CB 0.137 19.178 19.000 0.068 0.000 1.011 38 A HN 0.308 nan 8.150 nan 0.000 0.494 39 K N 2.154 122.576 120.400 0.038 0.000 2.221 39 K HA 0.345 4.632 4.320 -0.056 0.000 0.258 39 K C -0.919 175.680 176.600 -0.002 0.000 0.944 39 K CA -0.607 55.694 56.287 0.024 0.000 0.823 39 K CB 0.923 33.434 32.500 0.018 0.000 1.113 39 K HN 0.722 nan 8.250 nan 0.000 0.431 40 Y N 3.035 123.261 120.300 -0.123 0.000 2.620 40 Y HA -0.024 4.493 4.550 -0.056 0.000 0.330 40 Y C -0.358 175.485 175.900 -0.094 0.000 1.186 40 Y CA 0.319 58.316 58.100 -0.171 0.000 1.467 40 Y CB 0.667 39.027 38.460 -0.166 0.000 1.262 40 Y HN 0.550 nan 8.280 nan 0.000 0.550 41 D N 8.214 128.118 120.400 -0.827 0.000 2.453 41 D HA 0.295 4.902 4.640 -0.056 0.000 0.238 41 D C -2.228 173.530 176.300 -0.902 0.000 1.088 41 D CA -2.586 51.022 54.000 -0.653 0.000 0.854 41 D CB 1.943 42.571 40.800 -0.286 0.000 1.076 41 D HN 0.347 nan 8.370 nan 0.000 0.533 42 P HA -0.072 nan 4.420 nan 0.000 0.223 42 P C 1.181 178.370 177.300 -0.185 0.000 1.151 42 P CA 0.696 63.553 63.100 -0.405 0.000 0.787 42 P CB 0.251 31.868 31.700 -0.138 0.000 0.788 43 S N -1.338 114.262 115.700 -0.167 0.000 2.561 43 S HA 0.001 4.438 4.470 -0.056 0.000 0.225 43 S C 0.753 175.317 174.600 -0.060 0.000 0.977 43 S CA 0.127 58.277 58.200 -0.083 0.000 0.926 43 S CB -1.208 61.955 63.200 -0.063 0.000 0.769 43 S HN 0.034 nan 8.310 nan 0.000 0.533 44 L N 2.300 123.473 121.223 -0.084 0.000 2.410 44 L HA 0.287 4.594 4.340 -0.056 0.000 0.273 44 L C 0.490 177.368 176.870 0.014 0.000 1.152 44 L CA -0.243 54.589 54.840 -0.013 0.000 0.855 44 L CB 0.563 42.624 42.059 0.004 0.000 1.129 44 L HN 0.139 nan 8.230 nan 0.000 0.463 45 K N 3.815 124.232 120.400 0.029 0.000 2.090 45 K HA 0.369 4.656 4.320 -0.056 0.000 0.250 45 K C -2.305 174.326 176.600 0.052 0.000 1.004 45 K CA -1.732 54.571 56.287 0.026 0.000 0.919 45 K CB 0.268 32.773 32.500 0.007 0.000 1.045 45 K HN 0.266 nan 8.250 nan 0.000 0.471 46 P HA -0.041 nan 4.420 nan 0.000 0.265 46 P C -0.871 176.446 177.300 0.029 0.000 1.193 46 P CA -0.219 62.909 63.100 0.046 0.000 0.765 46 P CB 0.367 32.078 31.700 0.018 0.000 0.823 47 L N 3.278 124.535 121.223 0.057 0.000 2.380 47 L HA 0.354 4.660 4.340 -0.056 0.000 0.273 47 L C 0.168 176.987 176.870 -0.085 0.000 1.138 47 L CA 0.578 55.394 54.840 -0.040 0.000 0.832 47 L CB 0.556 42.582 42.059 -0.055 0.000 1.124 47 L HN 0.231 nan 8.230 nan 0.000 0.454 48 S N 4.167 119.786 115.700 -0.135 0.000 2.596 48 S HA 0.646 5.082 4.470 -0.056 0.000 0.318 48 S C -1.090 173.382 174.600 -0.214 0.000 1.097 48 S CA -0.660 57.455 58.200 -0.142 0.000 1.080 48 S CB 0.816 63.953 63.200 -0.105 0.000 0.991 48 S HN 0.415 nan 8.310 nan 0.000 0.471 49 V N 5.187 124.943 119.914 -0.264 0.000 2.293 49 V HA 0.435 4.521 4.120 -0.056 0.000 0.275 49 V C -0.223 175.628 176.094 -0.405 0.000 1.021 49 V CA -0.602 61.430 62.300 -0.446 0.000 0.815 49 V CB 1.202 32.687 31.823 -0.563 0.000 1.025 49 V HN 0.872 nan 8.190 nan 0.000 0.448 50 S N 4.696 120.223 115.700 -0.288 0.000 2.505 50 S HA 0.451 4.888 4.470 -0.056 0.000 0.280 50 S C 0.157 174.808 174.600 0.084 0.000 1.197 50 S CA -0.433 57.702 58.200 -0.107 0.000 1.138 50 S CB 0.044 63.217 63.200 -0.045 0.000 1.010 50 S HN 0.741 nan 8.310 nan 0.000 0.480 51 Y N 1.216 121.495 120.300 -0.035 0.000 2.507 51 Y HA 0.012 4.530 4.550 -0.053 0.000 0.254 51 Y C 1.904 177.795 175.900 -0.015 0.000 1.171 51 Y CA -0.678 57.402 58.100 -0.033 0.000 1.238 51 Y CB 0.332 38.767 38.460 -0.041 0.000 1.148 51 Y HN 0.583 nan 8.280 nan 0.000 0.525 52 D N 0.191 120.667 120.400 0.127 0.000 2.158 52 D HA -0.225 4.382 4.640 -0.056 0.000 0.197 52 D C 1.143 177.482 176.300 0.066 0.000 0.995 52 D CA 1.285 55.328 54.000 0.071 0.000 0.846 52 D CB -0.150 40.672 40.800 0.037 0.000 0.941 52 D HN 0.309 nan 8.370 nan 0.000 0.456 53 Q N 0.370 120.214 119.800 0.072 0.000 2.246 53 Q HA 0.354 4.660 4.340 -0.056 0.000 0.202 53 Q C 0.199 176.249 176.000 0.085 0.000 0.883 53 Q CA -0.171 55.670 55.803 0.064 0.000 0.952 53 Q CB 0.701 29.470 28.738 0.051 0.000 1.078 53 Q HN 0.348 nan 8.270 nan 0.000 0.493 54 A N 1.178 124.057 122.820 0.099 0.000 2.540 54 A HA 0.194 4.481 4.320 -0.056 0.000 0.239 54 A C 0.259 177.985 177.584 0.236 0.000 1.061 54 A CA 0.572 52.691 52.037 0.137 0.000 0.758 54 A CB 0.277 19.305 19.000 0.047 0.000 0.991 54 A HN 0.061 nan 8.150 nan 0.000 0.502 55 T N 1.858 116.610 114.554 0.331 0.000 2.963 55 T HA 0.496 4.812 4.350 -0.056 0.000 0.328 55 T C 0.070 174.868 174.700 0.164 0.000 1.048 55 T CA 0.000 62.228 62.100 0.213 0.000 1.033 55 T CB -0.346 68.593 68.868 0.119 0.000 1.010 55 T HN 1.207 nan 8.240 nan 0.000 0.469 56 S N 4.664 120.307 115.700 -0.095 0.000 2.603 56 S HA 0.505 4.942 4.470 -0.056 0.000 0.268 56 S C 1.052 175.513 174.600 -0.231 0.000 1.317 56 S CA -0.789 57.082 58.200 -0.549 0.000 1.012 56 S CB 0.948 63.786 63.200 -0.602 0.000 0.926 56 S HN 0.700 nan 8.310 nan 0.000 0.539 57 L N 0.303 121.399 121.223 -0.212 0.000 2.586 57 L HA 0.406 4.713 4.340 -0.056 0.000 0.204 57 L C 0.878 177.723 176.870 -0.043 0.000 1.053 57 L CA -0.129 54.659 54.840 -0.086 0.000 0.856 57 L CB -0.021 42.008 42.059 -0.050 0.000 1.192 57 L HN 0.901 nan 8.230 nan 0.000 0.484 58 R N -0.544 119.928 120.500 -0.046 0.000 2.774 58 R HA 0.516 4.823 4.340 -0.056 0.000 0.279 58 R C -1.606 174.663 176.300 -0.052 0.000 1.022 58 R CA -0.751 55.357 56.100 0.013 0.000 0.855 58 R CB 1.639 31.930 30.300 -0.015 0.000 1.279 58 R HN -0.049 nan 8.270 nan 0.000 0.485 59 I N 1.434 121.941 120.570 -0.105 0.000 2.530 59 I HA 0.625 4.762 4.170 -0.056 0.000 0.297 59 I C -1.600 174.432 176.117 -0.142 0.000 1.011 59 I CA -1.458 59.707 61.300 -0.226 0.000 1.107 59 I CB 1.910 39.581 38.000 -0.548 0.000 1.285 59 I HN 0.676 nan 8.210 nan 0.000 0.436 60 L N 7.605 128.782 121.223 -0.078 0.000 2.431 60 L HA 0.525 4.831 4.340 -0.056 0.000 0.266 60 L C -1.437 175.453 176.870 0.032 0.000 0.978 60 L CA -0.362 54.457 54.840 -0.034 0.000 0.822 60 L CB 1.840 43.883 42.059 -0.026 0.000 1.310 60 L HN 0.605 nan 8.230 nan 0.000 0.409 61 N N 2.663 121.374 118.700 0.019 0.000 2.462 61 N HA 0.171 4.877 4.740 -0.056 0.000 0.242 61 N C -0.366 175.164 175.510 0.035 0.000 1.010 61 N CA -0.258 52.829 53.050 0.062 0.000 0.939 61 N CB 0.721 39.221 38.487 0.022 0.000 1.127 61 N HN 0.805 nan 8.380 nan 0.000 0.509 62 N N 2.932 121.668 118.700 0.061 0.000 2.276 62 N HA 0.151 4.858 4.740 -0.056 0.000 0.212 62 N C 1.038 176.494 175.510 -0.091 0.000 1.127 62 N CA 0.241 53.314 53.050 0.038 0.000 0.834 62 N CB 0.033 38.595 38.487 0.125 0.000 1.014 62 N HN 0.634 nan 8.380 nan 0.000 0.491 63 G N -0.357 108.374 108.800 -0.116 0.000 2.179 63 G HA2 -0.318 3.608 3.960 -0.056 0.000 0.260 63 G HA3 -0.318 3.608 3.960 -0.056 0.000 0.260 63 G C 0.616 175.252 174.900 -0.439 0.000 0.977 63 G CA 0.682 45.610 45.100 -0.287 0.000 0.641 63 G HN 0.579 nan 8.290 nan 0.000 0.533 64 H N -0.885 118.295 119.070 0.184 0.000 2.824 64 H HA 0.634 5.185 4.556 -0.008 0.000 0.238 64 H C 1.272 176.772 175.328 0.286 0.000 0.931 64 H CA 1.264 57.484 56.048 0.286 0.000 1.090 64 H CB 0.797 30.687 29.762 0.213 0.000 1.433 64 H HN 1.128 nan 8.280 nan 0.000 0.437 65 A N 0.871 123.849 122.820 0.263 0.000 2.573 65 A HA 0.482 4.768 4.320 -0.056 0.000 0.310 65 A C -1.875 175.845 177.584 0.227 0.000 1.142 65 A CA -0.658 51.481 52.037 0.169 0.000 0.620 65 A CB 0.370 19.384 19.000 0.023 0.000 1.382 65 A HN 0.108 nan 8.150 nan 0.000 0.545 66 F N 0.048 120.118 119.950 0.199 0.000 2.520 66 F HA 0.764 5.244 4.527 -0.078 0.000 0.322 66 F C -0.637 175.191 175.800 0.047 0.000 1.103 66 F CA -0.983 57.048 58.000 0.051 0.000 0.926 66 F CB 1.211 40.171 39.000 -0.065 0.000 1.154 66 F HN 0.471 nan 8.300 nan 0.000 0.453 67 N N 2.156 120.938 118.700 0.137 0.000 2.392 67 N HA 0.540 5.247 4.740 -0.056 0.000 0.283 67 N C -1.603 173.849 175.510 -0.097 0.000 1.003 67 N CA -0.979 52.075 53.050 0.007 0.000 0.892 67 N CB 2.526 41.003 38.487 -0.017 0.000 1.193 67 N HN 0.454 nan 8.380 nan 0.000 0.487 68 V N 2.647 122.361 119.914 -0.333 0.000 2.334 68 V HA 0.148 4.235 4.120 -0.056 0.000 0.267 68 V C -0.063 175.813 176.094 -0.363 0.000 1.040 68 V CA -0.425 61.567 62.300 -0.512 0.000 0.866 68 V CB 0.454 31.611 31.823 -1.109 0.000 1.019 68 V HN 0.666 nan 8.190 nan 0.000 0.468 69 E N 4.339 124.394 120.200 -0.241 0.000 2.277 69 E HA 0.630 4.946 4.350 -0.056 0.000 0.274 69 E C -1.218 175.258 176.600 -0.207 0.000 1.022 69 E CA -0.367 55.980 56.400 -0.089 0.000 0.853 69 E CB 1.493 31.159 29.700 -0.058 0.000 1.086 69 E HN 0.477 nan 8.360 nan 0.000 0.397 70 F N 0.404 120.355 119.950 0.001 0.000 2.579 70 F HA 0.192 4.686 4.527 -0.055 0.000 0.324 70 F C 0.205 176.034 175.800 0.048 0.000 1.058 70 F CA -1.136 56.883 58.000 0.031 0.000 0.944 70 F CB 1.252 40.267 39.000 0.025 0.000 1.245 70 F HN 0.307 nan 8.300 nan 0.000 0.477 71 D N 1.523 122.061 120.400 0.231 0.000 2.352 71 D HA 0.086 4.693 4.640 -0.056 0.000 0.245 71 D C -0.114 176.307 176.300 0.203 0.000 1.224 71 D CA -0.163 53.937 54.000 0.167 0.000 0.879 71 D CB 0.371 41.241 40.800 0.117 0.000 1.057 71 D HN 0.526 nan 8.370 nan 0.000 0.491 72 D N 1.071 121.610 120.400 0.232 0.000 2.525 72 D HA -0.046 4.561 4.640 -0.056 0.000 0.229 72 D C 0.925 177.410 176.300 0.308 0.000 1.202 72 D CA -0.223 53.950 54.000 0.289 0.000 0.828 72 D CB -0.248 40.844 40.800 0.486 0.000 1.008 72 D HN 0.186 nan 8.370 nan 0.000 0.493 73 S N -1.302 114.520 115.700 0.205 0.000 2.527 73 S HA 0.022 4.459 4.470 -0.056 0.000 0.222 73 S C 0.793 175.480 174.600 0.145 0.000 0.985 73 S CA 0.035 58.339 58.200 0.174 0.000 0.921 73 S CB -0.016 63.254 63.200 0.116 0.000 0.772 73 S HN 0.264 nan 8.310 nan 0.000 0.529 74 Q N 0.455 120.328 119.800 0.122 0.000 2.458 74 Q HA 0.365 4.671 4.340 -0.056 0.000 0.282 74 Q C -1.665 174.367 176.000 0.053 0.000 1.106 74 Q CA -0.887 54.964 55.803 0.081 0.000 0.814 74 Q CB 1.310 30.087 28.738 0.064 0.000 1.425 74 Q HN 0.112 nan 8.270 nan 0.000 0.437 75 D N 1.842 122.257 120.400 0.026 0.000 2.489 75 D HA 0.087 4.693 4.640 -0.056 0.000 0.237 75 D C -1.107 175.195 176.300 0.004 0.000 1.212 75 D CA 0.507 54.503 54.000 -0.007 0.000 1.058 75 D CB -0.158 40.635 40.800 -0.012 0.000 1.098 75 D HN 0.226 nan 8.370 nan 0.000 0.509 76 K N 0.944 121.348 120.400 0.008 0.000 2.508 76 K HA 0.689 4.976 4.320 -0.056 0.000 0.260 76 K C -0.736 175.879 176.600 0.025 0.000 0.949 76 K CA -1.219 55.086 56.287 0.029 0.000 0.834 76 K CB 2.016 34.547 32.500 0.052 0.000 1.365 76 K HN 0.126 nan 8.250 nan 0.000 0.437 77 A N 0.411 123.271 122.820 0.066 0.000 1.786 77 A HA -0.089 4.198 4.320 -0.056 0.000 0.237 77 A C -0.198 177.480 177.584 0.157 0.000 1.309 77 A CA 0.598 52.715 52.037 0.134 0.000 0.713 77 A CB -1.922 17.009 19.000 -0.116 0.000 1.194 77 A HN 0.690 nan 8.150 nan 0.000 0.252 78 V N 0.415 120.429 119.914 0.165 0.000 2.914 78 V HA 0.942 5.029 4.120 -0.056 0.000 0.314 78 V C -0.208 175.905 176.094 0.032 0.000 1.084 78 V CA -1.015 61.338 62.300 0.089 0.000 0.963 78 V CB 2.029 33.847 31.823 -0.009 0.000 1.025 78 V HN 1.606 nan 8.190 nan 0.000 0.432 79 L N 3.836 125.030 121.223 -0.048 0.000 2.341 79 L HA 0.895 5.201 4.340 -0.056 0.000 0.278 79 L C -0.307 176.458 176.870 -0.175 0.000 1.005 79 L CA 0.042 54.735 54.840 -0.245 0.000 0.818 79 L CB 1.370 43.053 42.059 -0.625 0.000 1.259 79 L HN 1.116 nan 8.230 nan 0.000 0.418 80 K N 3.086 123.379 120.400 -0.179 0.000 2.556 80 K HA 0.918 5.205 4.320 -0.056 0.000 0.289 80 K C -0.186 176.333 176.600 -0.134 0.000 1.040 80 K CA -0.570 55.648 56.287 -0.115 0.000 0.894 80 K CB 0.806 33.273 32.500 -0.056 0.000 1.547 80 K HN 1.042 nan 8.250 nan 0.000 0.417 81 G N -0.591 108.156 108.800 -0.089 0.000 2.693 81 G HA2 0.188 4.114 3.960 -0.056 0.000 0.226 81 G HA3 0.188 4.114 3.960 -0.056 0.000 0.226 81 G C 0.599 175.446 174.900 -0.089 0.000 1.354 81 G CA 0.432 45.490 45.100 -0.070 0.000 0.873 81 G HN 1.895 nan 8.290 nan 0.000 0.562 82 G N -0.858 107.926 108.800 -0.027 0.000 2.583 82 G HA2 -0.063 3.864 3.960 -0.056 0.000 0.292 82 G HA3 -0.063 3.864 3.960 -0.056 0.000 0.292 82 G C -0.325 174.579 174.900 0.008 0.000 1.203 82 G CA 1.688 46.806 45.100 0.030 0.000 0.987 82 G HN 1.597 nan 8.290 nan 0.000 0.554 83 P HA 0.248 nan 4.420 nan 0.000 0.255 83 P C 0.790 178.047 177.300 -0.070 0.000 1.248 83 P CA 0.264 63.348 63.100 -0.027 0.000 0.807 83 P CB 0.074 31.768 31.700 -0.009 0.000 1.150 84 L N 0.848 121.994 121.223 -0.128 0.000 2.371 84 L HA 0.297 4.603 4.340 -0.056 0.000 0.272 84 L C 0.210 177.085 176.870 0.010 0.000 1.124 84 L CA -0.179 54.596 54.840 -0.109 0.000 0.816 84 L CB 0.266 42.169 42.059 -0.260 0.000 1.129 84 L HN -0.222 nan 8.230 nan 0.000 0.448 85 D N 2.566 123.027 120.400 0.101 0.000 2.381 85 D HA 0.550 5.156 4.640 -0.056 0.000 0.235 85 D C 0.489 176.844 176.300 0.092 0.000 1.068 85 D CA 0.324 54.366 54.000 0.070 0.000 0.832 85 D CB 1.829 42.659 40.800 0.051 0.000 1.101 85 D HN 0.779 nan 8.370 nan 0.000 0.515 86 G N 2.147 110.968 108.800 0.034 0.000 2.615 86 G HA2 -0.104 3.823 3.960 -0.056 0.000 0.218 86 G HA3 -0.104 3.823 3.960 -0.056 0.000 0.218 86 G C -0.241 174.677 174.900 0.029 0.000 1.339 86 G CA -0.277 44.816 45.100 -0.013 0.000 0.884 86 G HN 0.727 nan 8.290 nan 0.000 0.559 87 T N -2.154 112.367 114.554 -0.056 0.000 2.823 87 T HA 0.702 5.018 4.350 -0.056 0.000 0.279 87 T C -0.749 173.877 174.700 -0.124 0.000 0.998 87 T CA -0.540 61.540 62.100 -0.033 0.000 0.994 87 T CB 1.866 70.681 68.868 -0.089 0.000 0.960 87 T HN 0.774 nan 8.240 nan 0.000 0.448 88 Y N 0.834 121.019 120.300 -0.190 0.000 2.364 88 Y HA 0.567 5.083 4.550 -0.057 0.000 0.340 88 Y C 0.688 176.450 175.900 -0.231 0.000 0.975 88 Y CA -1.240 56.735 58.100 -0.209 0.000 1.089 88 Y CB 2.053 40.418 38.460 -0.158 0.000 1.192 88 Y HN 0.591 nan 8.280 nan 0.000 0.454 89 R N 3.196 123.470 120.500 -0.376 0.000 2.346 89 R HA 0.412 4.719 4.340 -0.056 0.000 0.311 89 R C -1.231 174.919 176.300 -0.249 0.000 0.983 89 R CA -1.036 54.809 56.100 -0.425 0.000 0.880 89 R CB 0.860 30.620 30.300 -0.901 0.000 1.100 89 R HN 0.693 nan 8.270 nan 0.000 0.453 90 L N 5.794 126.953 121.223 -0.107 0.000 2.462 90 L HA 0.092 4.398 4.340 -0.056 0.000 0.272 90 L C 0.380 177.169 176.870 -0.135 0.000 1.166 90 L CA 0.885 55.523 54.840 -0.337 0.000 0.880 90 L CB 0.631 42.344 42.059 -0.576 0.000 1.142 90 L HN 0.882 nan 8.230 nan 0.000 0.473 91 I N 2.568 123.139 120.570 0.002 0.000 3.883 91 I HA 0.184 4.320 4.170 -0.056 0.000 0.305 91 I C -0.260 175.981 176.117 0.207 0.000 1.247 91 I CA 0.100 61.526 61.300 0.210 0.000 1.350 91 I CB 0.269 38.480 38.000 0.352 0.000 1.194 91 I HN 0.906 nan 8.210 nan 0.000 0.441 92 Q N 0.374 120.262 119.800 0.146 0.000 2.829 92 Q HA 0.372 4.679 4.340 -0.056 0.000 0.296 92 Q C -1.345 174.804 176.000 0.248 0.000 0.893 92 Q CA -0.816 55.129 55.803 0.237 0.000 0.772 92 Q CB 1.263 30.067 28.738 0.110 0.000 1.489 92 Q HN 0.140 nan 8.270 nan 0.000 0.420 93 F N -1.054 119.031 119.950 0.226 0.000 2.613 93 F HA 0.931 5.429 4.527 -0.048 0.000 0.310 93 F C -1.077 174.760 175.800 0.062 0.000 1.085 93 F CA -0.560 57.486 58.000 0.077 0.000 0.945 93 F CB 1.938 40.936 39.000 -0.004 0.000 1.298 93 F HN 0.908 nan 8.300 nan 0.000 0.455 94 H N -0.334 118.820 119.070 0.140 0.000 2.960 94 H HA 0.653 5.179 4.556 -0.050 0.000 0.323 94 H C -2.263 172.898 175.328 -0.279 0.000 1.326 94 H CA -1.179 54.800 56.048 -0.114 0.000 1.124 94 H CB 1.698 31.393 29.762 -0.112 0.000 1.853 94 H HN 0.654 nan 8.280 nan 0.000 0.536 95 F N -0.370 119.479 119.950 -0.169 0.000 2.631 95 F HA 0.520 5.009 4.527 -0.063 0.000 0.328 95 F C 0.101 175.893 175.800 -0.013 0.000 1.067 95 F CA -0.664 57.343 58.000 0.012 0.000 0.969 95 F CB 1.772 40.962 39.000 0.317 0.000 1.332 95 F HN 0.425 nan 8.300 nan 0.000 0.490 96 H N -0.039 119.359 119.070 0.547 0.000 2.667 96 H HA 0.336 4.862 4.556 -0.051 0.000 0.353 96 H C -1.568 174.072 175.328 0.521 0.000 1.072 96 H CA -0.919 55.323 56.048 0.322 0.000 1.214 96 H CB 2.030 31.945 29.762 0.255 0.000 1.600 96 H HN 0.809 nan 8.280 nan 0.000 0.527 97 W N 1.787 123.330 121.300 0.405 0.000 3.047 97 W HA 0.709 5.325 4.660 -0.073 0.000 0.341 97 W C -0.678 176.044 176.519 0.338 0.000 1.225 97 W CA -1.324 56.212 57.345 0.319 0.000 1.150 97 W CB 0.513 30.172 29.460 0.331 0.000 1.470 97 W HN 0.674 nan 8.180 nan 0.000 0.578 98 G N -0.245 108.831 108.800 0.460 0.000 2.705 98 G HA2 0.422 4.349 3.960 -0.056 0.000 0.299 98 G HA3 0.422 4.349 3.960 -0.056 0.000 0.299 98 G C 0.222 175.357 174.900 0.391 0.000 1.315 98 G CA -0.407 44.929 45.100 0.393 0.000 1.045 98 G HN 0.914 nan 8.290 nan 0.000 0.517 99 S N -1.563 114.321 115.700 0.307 0.000 2.501 99 S HA 0.306 4.743 4.470 -0.056 0.000 0.220 99 S C 0.630 175.339 174.600 0.181 0.000 0.997 99 S CA 0.019 58.362 58.200 0.239 0.000 0.919 99 S CB -0.250 63.069 63.200 0.199 0.000 0.778 99 S HN 0.296 nan 8.310 nan 0.000 0.523 100 L N 0.792 122.116 121.223 0.168 0.000 2.393 100 L HA 0.488 4.795 4.340 -0.056 0.000 0.260 100 L C -0.092 176.832 176.870 0.090 0.000 1.002 100 L CA -0.911 53.995 54.840 0.110 0.000 0.818 100 L CB 1.707 43.821 42.059 0.091 0.000 1.369 100 L HN -0.176 nan 8.230 nan 0.000 0.412 101 D N 1.407 121.840 120.400 0.055 0.000 2.218 101 D HA -0.105 4.502 4.640 -0.056 0.000 0.204 101 D C 1.812 178.118 176.300 0.009 0.000 0.976 101 D CA 1.407 55.427 54.000 0.034 0.000 0.853 101 D CB 0.066 40.874 40.800 0.014 0.000 0.939 101 D HN 0.822 nan 8.370 nan 0.000 0.481 102 G N -0.172 108.628 108.800 0.001 0.000 2.776 102 G HA2 -0.077 3.850 3.960 -0.056 0.000 0.209 102 G HA3 -0.077 3.850 3.960 -0.056 0.000 0.209 102 G C 0.474 175.329 174.900 -0.074 0.000 1.145 102 G CA 0.243 45.321 45.100 -0.036 0.000 0.791 102 G HN 0.406 nan 8.290 nan 0.000 0.530 103 Q N -3.806 115.953 119.800 -0.069 0.000 2.630 103 Q HA 0.585 4.892 4.340 -0.056 0.000 0.295 103 Q C 0.080 175.933 176.000 -0.245 0.000 0.944 103 Q CA -0.509 55.160 55.803 -0.222 0.000 0.766 103 Q CB 1.375 30.027 28.738 -0.143 0.000 1.471 103 Q HN 0.393 nan 8.270 nan 0.000 0.416 104 G N 0.471 108.858 108.800 -0.689 0.000 3.211 104 G HA2 -0.162 3.765 3.960 -0.056 0.000 0.202 104 G HA3 -0.162 3.765 3.960 -0.056 0.000 0.202 104 G C 0.080 174.789 174.900 -0.318 0.000 1.035 104 G CA 0.084 44.916 45.100 -0.446 0.000 0.846 104 G HN 1.152 nan 8.290 nan 0.000 0.464 105 S N 0.451 116.032 115.700 -0.199 0.000 2.603 105 S HA 0.598 5.034 4.470 -0.056 0.000 0.268 105 S C 0.843 175.451 174.600 0.013 0.000 1.317 105 S CA 0.653 58.914 58.200 0.102 0.000 1.012 105 S CB 2.062 65.478 63.200 0.359 0.000 0.926 105 S HN 0.376 nan 8.310 nan 0.000 0.539 106 E N 0.691 121.004 120.200 0.188 0.000 2.079 106 E HA 0.047 4.364 4.350 -0.056 0.000 0.191 106 E C -0.088 176.540 176.600 0.047 0.000 0.961 106 E CA 0.440 56.914 56.400 0.124 0.000 0.823 106 E CB -0.184 29.529 29.700 0.022 0.000 0.789 106 E HN 0.776 nan 8.360 nan 0.000 0.459 107 H N 0.641 119.834 119.070 0.205 0.000 2.607 107 H HA 0.156 4.678 4.556 -0.056 0.000 0.367 107 H C 0.050 175.549 175.328 0.284 0.000 1.181 107 H CA 0.448 56.620 56.048 0.206 0.000 1.402 107 H CB 0.963 30.878 29.762 0.255 0.000 1.474 107 H HN 0.027 nan 8.280 nan 0.000 0.596 108 T N -1.278 113.412 114.554 0.226 0.000 2.906 108 T HA 0.583 4.900 4.350 -0.056 0.000 0.295 108 T C -0.899 173.785 174.700 -0.026 0.000 1.075 108 T CA -1.036 61.092 62.100 0.047 0.000 1.005 108 T CB 1.191 70.037 68.868 -0.036 0.000 1.136 108 T HN 0.270 nan 8.240 nan 0.000 0.498 109 V N 2.470 122.307 119.914 -0.128 0.000 2.326 109 V HA 0.355 4.442 4.120 -0.056 0.000 0.281 109 V C -0.437 175.567 176.094 -0.149 0.000 1.015 109 V CA -0.567 61.629 62.300 -0.174 0.000 0.823 109 V CB 0.516 32.273 31.823 -0.110 0.000 1.009 109 V HN 1.112 nan 8.190 nan 0.000 0.436 110 D N 4.900 125.213 120.400 -0.145 0.000 2.708 110 D HA -0.172 4.435 4.640 -0.056 0.000 0.236 110 D C 1.044 177.295 176.300 -0.081 0.000 1.146 110 D CA 0.871 54.820 54.000 -0.085 0.000 0.662 110 D CB -0.461 40.312 40.800 -0.045 0.000 1.059 110 D HN 0.803 nan 8.370 nan 0.000 0.428 111 K N -2.693 117.653 120.400 -0.090 0.000 3.547 111 K HA -0.267 4.020 4.320 -0.056 0.000 0.309 111 K C 0.563 177.093 176.600 -0.116 0.000 1.324 111 K CA 1.376 57.613 56.287 -0.083 0.000 0.988 111 K CB -1.412 31.051 32.500 -0.061 0.000 1.261 111 K HN 0.618 nan 8.250 nan 0.000 0.444 112 K N 2.466 122.770 120.400 -0.160 0.000 2.339 112 K HA 0.119 4.406 4.320 -0.056 0.000 0.286 112 K C -0.476 175.944 176.600 -0.301 0.000 1.050 112 K CA 0.092 56.230 56.287 -0.249 0.000 0.956 112 K CB 0.487 32.790 32.500 -0.329 0.000 0.990 112 K HN -0.017 nan 8.250 nan 0.000 0.475 113 K N 3.822 124.047 120.400 -0.292 0.000 2.211 113 K HA 0.166 4.453 4.320 -0.056 0.000 0.275 113 K C -0.831 175.583 176.600 -0.310 0.000 1.024 113 K CA -0.576 55.553 56.287 -0.265 0.000 0.887 113 K CB 0.817 33.151 32.500 -0.276 0.000 1.084 113 K HN 0.400 nan 8.250 nan 0.000 0.463 114 Y N 0.133 120.320 120.300 -0.188 0.000 2.334 114 Y HA 0.134 4.650 4.550 -0.056 0.000 0.325 114 Y C 1.488 177.364 175.900 -0.041 0.000 1.308 114 Y CA -0.009 58.033 58.100 -0.096 0.000 1.389 114 Y CB 0.944 39.390 38.460 -0.022 0.000 1.328 114 Y HN 0.730 nan 8.280 nan 0.000 0.532 115 A N 0.830 123.764 122.820 0.190 0.000 2.015 115 A HA 0.336 4.623 4.320 -0.056 0.000 0.219 115 A C 0.806 178.511 177.584 0.200 0.000 1.163 115 A CA 1.656 53.771 52.037 0.130 0.000 0.646 115 A CB -0.561 18.499 19.000 0.100 0.000 0.806 115 A HN 0.754 nan 8.150 nan 0.000 0.448 116 A N -1.841 121.150 122.820 0.284 0.000 2.564 116 A HA 0.674 4.961 4.320 -0.056 0.000 0.291 116 A C -1.053 176.776 177.584 0.409 0.000 1.102 116 A CA -0.223 52.041 52.037 0.380 0.000 0.660 116 A CB 0.720 19.966 19.000 0.410 0.000 1.283 116 A HN 0.211 nan 8.150 nan 0.000 0.430 117 E N -0.167 120.291 120.200 0.430 0.000 2.304 117 E HA 0.493 4.810 4.350 -0.056 0.000 0.277 117 E C -2.069 174.619 176.600 0.147 0.000 0.898 117 E CA -0.631 55.931 56.400 0.271 0.000 0.764 117 E CB 1.802 31.633 29.700 0.217 0.000 1.216 117 E HN 0.771 nan 8.360 nan 0.000 0.419 118 L N 4.576 125.811 121.223 0.020 0.000 2.289 118 L HA 0.430 4.736 4.340 -0.056 0.000 0.285 118 L C -1.461 175.311 176.870 -0.162 0.000 1.049 118 L CA -0.045 54.608 54.840 -0.312 0.000 0.804 118 L CB 0.932 42.794 42.059 -0.328 0.000 1.195 118 L HN 0.620 nan 8.230 nan 0.000 0.428 119 H N 5.602 124.486 119.070 -0.309 0.000 2.587 119 H HA 0.466 4.988 4.556 -0.057 0.000 0.325 119 H C -1.060 174.172 175.328 -0.160 0.000 1.012 119 H CA -0.830 55.114 56.048 -0.173 0.000 1.213 119 H CB 1.404 31.048 29.762 -0.196 0.000 1.431 119 H HN 0.504 nan 8.280 nan 0.000 0.492 120 L N 4.748 126.025 121.223 0.090 0.000 2.262 120 L HA 0.265 4.571 4.340 -0.056 0.000 0.288 120 L C -0.417 176.450 176.870 -0.004 0.000 1.035 120 L CA -0.723 54.151 54.840 0.056 0.000 0.820 120 L CB 1.166 43.292 42.059 0.112 0.000 1.204 120 L HN 0.359 nan 8.230 nan 0.000 0.424 121 V N 2.687 122.576 119.914 -0.042 0.000 2.465 121 V HA 0.337 4.424 4.120 -0.056 0.000 0.279 121 V C -0.440 175.578 176.094 -0.126 0.000 1.045 121 V CA -0.575 61.746 62.300 0.036 0.000 0.938 121 V CB 0.782 32.730 31.823 0.208 0.000 0.986 121 V HN 0.625 nan 8.190 nan 0.000 0.467 122 H N 3.113 122.276 119.070 0.155 0.000 2.768 122 H HA 0.615 5.139 4.556 -0.053 0.000 0.371 122 H C -0.780 174.753 175.328 0.342 0.000 1.151 122 H CA -0.748 55.403 56.048 0.171 0.000 1.165 122 H CB 1.453 31.266 29.762 0.086 0.000 1.722 122 H HN 0.786 nan 8.280 nan 0.000 0.543 123 W N 1.063 122.568 121.300 0.341 0.000 2.606 123 W HA 0.428 5.054 4.660 -0.057 0.000 0.332 123 W C -0.494 176.000 176.519 -0.041 0.000 1.052 123 W CA -0.919 56.539 57.345 0.188 0.000 1.223 123 W CB 0.823 30.375 29.460 0.154 0.000 1.383 123 W HN 0.467 nan 8.180 nan 0.000 0.524 124 N N 3.202 121.829 118.700 -0.121 0.000 2.434 124 N HA -0.031 4.676 4.740 -0.056 0.000 0.268 124 N C 0.651 176.055 175.510 -0.177 0.000 1.256 124 N CA 0.600 53.210 53.050 -0.734 0.000 0.914 124 N CB 0.810 38.931 38.487 -0.611 0.000 1.088 124 N HN 0.541 nan 8.380 nan 0.000 0.478 128 Y N 1.587 121.922 120.300 0.059 0.000 2.524 128 Y HA 0.310 4.827 4.550 -0.056 0.000 0.266 128 Y C 1.715 177.635 175.900 0.034 0.000 1.180 128 Y CA 0.127 58.247 58.100 0.034 0.000 1.244 128 Y CB 1.451 39.910 38.460 -0.003 0.000 1.125 128 Y HN 0.447 nan 8.280 nan 0.000 0.524 129 G N 1.057 109.986 108.800 0.215 0.000 2.990 129 G HA2 -0.360 3.566 3.960 -0.056 0.000 0.225 129 G HA3 -0.360 3.566 3.960 -0.056 0.000 0.225 129 G C -0.047 174.826 174.900 -0.045 0.000 1.304 129 G CA 0.813 45.993 45.100 0.134 0.000 0.816 129 G HN 0.470 nan 8.290 nan 0.000 0.528 130 D N -1.822 118.354 120.400 -0.373 0.000 2.692 130 D HA 0.502 5.108 4.640 -0.056 0.000 0.303 130 D C 0.641 176.336 176.300 -1.007 0.000 1.278 130 D CA -0.150 53.186 54.000 -1.106 0.000 0.852 130 D CB -0.155 40.318 40.800 -0.545 0.000 1.375 130 D HN 0.360 nan 8.370 nan 0.000 0.453 131 F N 0.941 120.112 119.950 -1.299 0.000 2.095 131 F HA 0.063 4.561 4.527 -0.049 0.000 0.298 131 F C 2.219 177.830 175.800 -0.315 0.000 1.104 131 F CA 2.707 60.286 58.000 -0.701 0.000 1.232 131 F CB -0.470 38.220 39.000 -0.517 0.000 0.987 131 F HN 0.510 nan 8.300 nan 0.000 0.475 132 G N -0.062 108.682 108.800 -0.093 0.000 2.491 132 G HA2 -0.397 3.530 3.960 -0.056 0.000 0.218 132 G HA3 -0.397 3.530 3.960 -0.056 0.000 0.218 132 G C 1.612 176.402 174.900 -0.183 0.000 1.180 132 G CA 1.258 46.310 45.100 -0.081 0.000 0.774 132 G HN 0.334 nan 8.290 nan 0.000 0.562 133 K N 1.129 121.421 120.400 -0.180 0.000 2.217 133 K HA 0.247 4.534 4.320 -0.056 0.000 0.202 133 K C 2.581 179.022 176.600 -0.264 0.000 1.051 133 K CA 1.371 57.558 56.287 -0.167 0.000 0.952 133 K CB -0.555 31.897 32.500 -0.081 0.000 0.736 133 K HN 0.191 nan 8.250 nan 0.000 0.453 134 A N 0.402 123.063 122.820 -0.266 0.000 1.930 134 A HA -0.083 4.204 4.320 -0.056 0.000 0.217 134 A C 1.885 179.244 177.584 -0.375 0.000 1.175 134 A CA 1.625 53.497 52.037 -0.275 0.000 0.627 134 A CB -0.827 18.125 19.000 -0.080 0.000 0.815 134 A HN 0.274 nan 8.150 nan 0.000 0.443 135 V N -2.675 116.973 119.914 -0.443 0.000 3.623 135 V HA 0.018 4.104 4.120 -0.056 0.000 0.274 135 V C 0.999 176.947 176.094 -0.243 0.000 1.244 135 V CA 1.327 63.410 62.300 -0.362 0.000 1.182 135 V CB -1.043 30.537 31.823 -0.406 0.000 0.925 135 V HN 0.608 nan 8.190 nan 0.000 0.462 136 Q N -0.136 119.503 119.800 -0.269 0.000 2.194 136 Q HA 0.303 4.609 4.340 -0.056 0.000 0.214 136 Q C -0.183 175.663 176.000 -0.255 0.000 0.838 136 Q CA -0.093 55.582 55.803 -0.214 0.000 0.972 136 Q CB 0.720 29.343 28.738 -0.191 0.000 1.131 136 Q HN 0.671 nan 8.270 nan 0.000 0.498 137 Q N -0.268 119.331 119.800 -0.335 0.000 2.377 137 Q HA 0.275 4.582 4.340 -0.056 0.000 0.271 137 Q C -2.203 173.699 176.000 -0.163 0.000 1.077 137 Q CA -2.235 53.361 55.803 -0.346 0.000 0.820 137 Q CB 1.314 29.574 28.738 -0.797 0.000 1.347 137 Q HN -0.147 nan 8.270 nan 0.000 0.444 138 P HA -0.119 nan 4.420 nan 0.000 0.220 138 P C 0.066 177.386 177.300 0.033 0.000 1.148 138 P CA 1.310 64.405 63.100 -0.009 0.000 0.803 138 P CB 0.318 32.026 31.700 0.015 0.000 0.782 139 D N -2.310 118.139 120.400 0.081 0.000 2.696 139 D HA 0.156 4.763 4.640 -0.056 0.000 0.269 139 D C 1.441 177.910 176.300 0.281 0.000 1.319 139 D CA -0.438 53.670 54.000 0.180 0.000 0.826 139 D CB -0.900 40.029 40.800 0.215 0.000 1.086 139 D HN -0.002 nan 8.370 nan 0.000 0.481 140 G N 0.159 109.039 108.800 0.132 0.000 2.464 140 G HA2 0.142 4.069 3.960 -0.056 0.000 0.217 140 G HA3 0.142 4.069 3.960 -0.056 0.000 0.217 140 G C 0.605 175.638 174.900 0.220 0.000 1.138 140 G CA 0.330 45.508 45.100 0.129 0.000 0.793 140 G HN 0.299 nan 8.290 nan 0.000 0.539 141 L N -0.545 120.805 121.223 0.213 0.000 2.333 141 L HA 0.772 5.079 4.340 -0.056 0.000 0.263 141 L C -0.644 176.295 176.870 0.115 0.000 1.014 141 L CA -1.198 53.783 54.840 0.235 0.000 0.820 141 L CB 2.488 44.571 42.059 0.038 0.000 1.352 141 L HN -0.001 nan 8.230 nan 0.000 0.421 142 A N 1.553 124.374 122.820 0.001 0.000 2.375 142 A HA 0.740 5.026 4.320 -0.056 0.000 0.295 142 A C -1.246 176.180 177.584 -0.262 0.000 1.066 142 A CA -0.424 51.379 52.037 -0.390 0.000 0.722 142 A CB 1.593 20.059 19.000 -0.889 0.000 1.206 142 A HN 0.326 nan 8.150 nan 0.000 0.435 143 V N 3.249 122.838 119.914 -0.541 0.000 2.409 143 V HA 0.406 4.493 4.120 -0.056 0.000 0.291 143 V C -0.527 175.352 176.094 -0.359 0.000 1.020 143 V CA -0.534 61.458 62.300 -0.513 0.000 0.848 143 V CB 1.419 32.528 31.823 -1.191 0.000 0.990 143 V HN 0.817 nan 8.190 nan 0.000 0.430 144 L N 5.298 126.480 121.223 -0.068 0.000 2.261 144 L HA 0.772 5.078 4.340 -0.056 0.000 0.289 144 L C 0.594 177.521 176.870 0.096 0.000 1.059 144 L CA 0.403 55.233 54.840 -0.018 0.000 0.816 144 L CB 0.671 42.748 42.059 0.030 0.000 1.191 144 L HN 0.706 nan 8.230 nan 0.000 0.431 145 G N 6.402 115.289 108.800 0.145 0.000 2.356 145 G HA2 0.632 4.559 3.960 -0.056 0.000 0.322 145 G HA3 0.632 4.559 3.960 -0.056 0.000 0.322 145 G C -0.876 173.976 174.900 -0.080 0.000 1.125 145 G CA -0.462 44.760 45.100 0.202 0.000 0.885 145 G HN 0.605 nan 8.290 nan 0.000 0.467 146 I N 1.607 122.110 120.570 -0.111 0.000 2.499 146 I HA 0.296 4.433 4.170 -0.056 0.000 0.288 146 I C -0.818 175.197 176.117 -0.170 0.000 1.048 146 I CA -0.659 60.541 61.300 -0.168 0.000 1.062 146 I CB 2.046 40.019 38.000 -0.046 0.000 1.238 146 I HN 0.243 nan 8.210 nan 0.000 0.426 147 F N 5.848 125.755 119.950 -0.072 0.000 2.418 147 F HA 0.398 4.891 4.527 -0.056 0.000 0.341 147 F C -0.016 175.717 175.800 -0.112 0.000 1.120 147 F CA -0.326 57.544 58.000 -0.216 0.000 1.232 147 F CB 0.575 39.041 39.000 -0.891 0.000 1.175 147 F HN 0.161 nan 8.300 nan 0.000 0.569 148 L N 2.948 124.310 121.223 0.231 0.000 2.362 148 L HA 0.462 4.769 4.340 -0.056 0.000 0.275 148 L C -0.429 176.589 176.870 0.247 0.000 0.998 148 L CA -0.735 54.227 54.840 0.204 0.000 0.820 148 L CB 1.850 44.034 42.059 0.209 0.000 1.270 148 L HN 0.605 nan 8.230 nan 0.000 0.415 149 K N 1.794 122.317 120.400 0.206 0.000 2.328 149 K HA 0.817 5.104 4.320 -0.056 0.000 0.246 149 K C -1.246 175.408 176.600 0.091 0.000 0.955 149 K CA -0.921 55.490 56.287 0.207 0.000 0.817 149 K CB 2.082 34.730 32.500 0.246 0.000 1.208 149 K HN 0.165 nan 8.250 nan 0.000 0.432 150 V N 1.891 121.838 119.914 0.054 0.000 2.432 150 V HA 0.502 4.589 4.120 -0.056 0.000 0.271 150 V C 0.511 176.613 176.094 0.013 0.000 1.046 150 V CA 0.645 62.951 62.300 0.010 0.000 0.945 150 V CB 0.288 32.107 31.823 -0.007 0.000 0.992 150 V HN 1.104 nan 8.190 nan 0.000 0.471 151 G N 3.567 112.370 108.800 0.004 0.000 3.074 151 G HA2 0.204 4.130 3.960 -0.056 0.000 0.127 151 G HA3 0.204 4.130 3.960 -0.056 0.000 0.127 151 G C -0.237 174.664 174.900 0.001 0.000 1.216 151 G CA -0.154 44.950 45.100 0.007 0.000 1.390 151 G HN 0.526 nan 8.290 nan 0.000 0.676 152 S N 0.835 116.539 115.700 0.008 0.000 2.579 152 S HA 0.570 5.006 4.470 -0.056 0.000 0.275 152 S C 0.716 175.318 174.600 0.003 0.000 1.345 152 S CA 0.229 58.433 58.200 0.006 0.000 1.031 152 S CB 1.177 64.384 63.200 0.012 0.000 0.892 152 S HN 1.161 nan 8.310 nan 0.000 0.529 153 A N 1.897 124.717 122.820 0.001 0.000 2.386 153 A HA 0.430 4.716 4.320 -0.056 0.000 0.248 153 A C 0.162 177.756 177.584 0.018 0.000 1.082 153 A CA -0.205 51.831 52.037 -0.001 0.000 0.789 153 A CB 0.089 19.088 19.000 -0.001 0.000 1.025 153 A HN 0.554 nan 8.150 nan 0.000 0.490 154 K N 2.481 122.898 120.400 0.027 0.000 2.299 154 K HA 0.446 4.732 4.320 -0.056 0.000 0.268 154 K C -2.288 174.357 176.600 0.075 0.000 1.075 154 K CA -2.286 54.035 56.287 0.057 0.000 0.936 154 K CB 1.002 33.550 32.500 0.078 0.000 1.228 154 K HN 0.278 nan 8.250 nan 0.000 0.454 155 P HA -0.138 nan 4.420 nan 0.000 0.216 155 P C 0.878 178.249 177.300 0.118 0.000 1.153 155 P CA 1.269 64.414 63.100 0.075 0.000 0.858 155 P CB 0.256 31.988 31.700 0.053 0.000 0.789 156 G N -0.918 107.960 108.800 0.130 0.000 2.625 156 G HA2 -0.179 3.748 3.960 -0.056 0.000 0.214 156 G HA3 -0.179 3.748 3.960 -0.056 0.000 0.214 156 G C 1.276 176.399 174.900 0.371 0.000 1.132 156 G CA 0.188 45.399 45.100 0.186 0.000 0.782 156 G HN 0.245 nan 8.290 nan 0.000 0.538 157 L N -0.513 120.896 121.223 0.309 0.000 2.416 157 L HA 0.317 4.623 4.340 -0.056 0.000 0.216 157 L C 2.475 179.510 176.870 0.274 0.000 1.098 157 L CA 0.923 55.975 54.840 0.353 0.000 0.840 157 L CB 0.041 42.246 42.059 0.244 0.000 0.981 157 L HN 0.143 nan 8.230 nan 0.000 0.462 158 Q N 0.455 120.379 119.800 0.207 0.000 2.152 158 Q HA -0.290 4.017 4.340 -0.056 0.000 0.206 158 Q C 2.179 178.283 176.000 0.174 0.000 0.985 158 Q CA 2.079 57.969 55.803 0.146 0.000 0.863 158 Q CB -0.189 28.614 28.738 0.108 0.000 0.904 158 Q HN 0.401 nan 8.270 nan 0.000 0.422 159 K N -1.029 119.541 120.400 0.283 0.000 2.103 159 K HA -0.090 4.196 4.320 -0.056 0.000 0.207 159 K C 1.736 178.529 176.600 0.322 0.000 1.048 159 K CA 1.396 57.884 56.287 0.336 0.000 0.930 159 K CB -0.365 32.425 32.500 0.484 0.000 0.716 159 K HN 0.150 nan 8.250 nan 0.000 0.444 160 V N -0.344 119.703 119.914 0.222 0.000 2.323 160 V HA -0.191 3.896 4.120 -0.056 0.000 0.244 160 V C 2.209 178.166 176.094 -0.228 0.000 1.041 160 V CA 1.548 63.774 62.300 -0.125 0.000 1.025 160 V CB -0.252 31.542 31.823 -0.048 0.000 0.656 160 V HN 0.129 nan 8.190 nan 0.000 0.451 161 V N 0.408 120.291 119.914 -0.052 0.000 2.287 161 V HA -0.283 3.803 4.120 -0.056 0.000 0.248 161 V C 2.202 178.230 176.094 -0.109 0.000 1.053 161 V CA 2.295 64.555 62.300 -0.066 0.000 1.027 161 V CB -0.691 31.141 31.823 0.015 0.000 0.646 161 V HN 0.578 nan 8.190 nan 0.000 0.447 162 D N -0.750 119.623 120.400 -0.046 0.000 2.312 162 D HA -0.082 4.525 4.640 -0.056 0.000 0.211 162 D C 1.878 178.133 176.300 -0.076 0.000 0.964 162 D CA 0.913 54.890 54.000 -0.039 0.000 0.877 162 D CB 0.164 40.974 40.800 0.018 0.000 0.924 162 D HN 0.381 nan 8.370 nan 0.000 0.515 163 V N 0.572 120.404 119.914 -0.137 0.000 3.506 163 V HA -0.003 4.084 4.120 -0.056 0.000 0.263 163 V C 2.090 178.010 176.094 -0.288 0.000 1.203 163 V CA 0.328 62.517 62.300 -0.185 0.000 1.133 163 V CB -0.123 31.555 31.823 -0.242 0.000 0.802 163 V HN 0.124 nan 8.190 nan 0.000 0.459 164 L N 1.033 122.039 121.223 -0.362 0.000 2.187 164 L HA -0.179 4.128 4.340 -0.056 0.000 0.213 164 L C 2.457 179.181 176.870 -0.244 0.000 1.100 164 L CA 2.079 56.677 54.840 -0.403 0.000 0.765 164 L CB -0.903 40.882 42.059 -0.457 0.000 0.904 164 L HN 0.561 nan 8.230 nan 0.000 0.437 165 D N -0.245 120.052 120.400 -0.171 0.000 2.218 165 D HA -0.194 4.412 4.640 -0.056 0.000 0.204 165 D C 1.927 178.165 176.300 -0.103 0.000 0.976 165 D CA 1.592 55.524 54.000 -0.114 0.000 0.853 165 D CB -0.139 40.612 40.800 -0.081 0.000 0.939 165 D HN 0.440 nan 8.370 nan 0.000 0.481 166 S N 0.528 116.157 115.700 -0.118 0.000 2.562 166 S HA 0.028 4.465 4.470 -0.056 0.000 0.221 166 S C 1.699 176.236 174.600 -0.105 0.000 0.975 166 S CA -0.140 58.002 58.200 -0.096 0.000 0.918 166 S CB -0.709 62.439 63.200 -0.086 0.000 0.772 166 S HN 0.566 nan 8.310 nan 0.000 0.531 167 I N -2.274 118.213 120.570 -0.138 0.000 3.083 167 I HA 0.496 4.633 4.170 -0.056 0.000 0.336 167 I C 1.002 177.056 176.117 -0.104 0.000 1.497 167 I CA -0.765 60.461 61.300 -0.123 0.000 0.936 167 I CB 0.460 38.364 38.000 -0.160 0.000 1.671 167 I HN -0.048 nan 8.210 nan 0.000 0.535 168 K N 1.836 122.184 120.400 -0.087 0.000 2.063 168 K HA -0.078 4.209 4.320 -0.056 0.000 0.208 168 K C 0.809 177.385 176.600 -0.039 0.000 1.048 168 K CA 1.984 58.231 56.287 -0.066 0.000 0.928 168 K CB 0.060 32.528 32.500 -0.054 0.000 0.713 168 K HN 0.703 nan 8.250 nan 0.000 0.442 169 T N -1.435 113.099 114.554 -0.034 0.000 2.940 169 T HA 0.233 4.549 4.350 -0.056 0.000 0.288 169 T C -0.548 174.139 174.700 -0.022 0.000 1.033 169 T CA -1.095 60.992 62.100 -0.021 0.000 1.033 169 T CB 1.865 70.720 68.868 -0.021 0.000 1.079 169 T HN 0.102 nan 8.240 nan 0.000 0.496 170 K N 0.204 120.592 120.400 -0.019 0.000 2.511 170 K HA 0.291 4.578 4.320 -0.056 0.000 0.280 170 K C 1.389 177.962 176.600 -0.044 0.000 1.008 170 K CA 1.303 57.567 56.287 -0.038 0.000 1.050 170 K CB -0.654 31.806 32.500 -0.067 0.000 0.889 170 K HN 1.105 nan 8.250 nan 0.000 0.484 171 G N 3.322 112.096 108.800 -0.042 0.000 2.279 171 G HA2 -0.239 3.687 3.960 -0.056 0.000 0.223 171 G HA3 -0.239 3.687 3.960 -0.056 0.000 0.223 171 G C -0.251 174.628 174.900 -0.036 0.000 1.015 171 G CA -0.115 44.960 45.100 -0.040 0.000 0.621 171 G HN 0.595 nan 8.290 nan 0.000 0.506 172 K N 1.526 121.904 120.400 -0.037 0.000 2.270 172 K HA 0.522 4.809 4.320 -0.056 0.000 0.276 172 K C 0.309 176.879 176.600 -0.050 0.000 1.023 172 K CA 0.709 56.970 56.287 -0.043 0.000 0.955 172 K CB 1.214 33.684 32.500 -0.050 0.000 0.975 172 K HN 0.603 nan 8.250 nan 0.000 0.471 173 S N 0.368 116.037 115.700 -0.051 0.000 2.588 173 S HA 0.830 5.267 4.470 -0.056 0.000 0.275 173 S C -1.304 173.261 174.600 -0.058 0.000 1.130 173 S CA -0.945 57.219 58.200 -0.059 0.000 0.855 173 S CB 2.198 65.371 63.200 -0.044 0.000 1.116 173 S HN 0.658 nan 8.310 nan 0.000 0.472 174 A N 1.104 123.885 122.820 -0.065 0.000 2.572 174 A HA 0.694 4.981 4.320 -0.056 0.000 0.295 174 A C -1.346 176.239 177.584 0.002 0.000 1.072 174 A CA -0.856 51.157 52.037 -0.039 0.000 0.691 174 A CB 0.949 19.914 19.000 -0.058 0.000 1.291 174 A HN 0.821 nan 8.150 nan 0.000 0.404 175 D N 0.322 120.739 120.400 0.028 0.000 2.455 175 D HA 0.306 4.913 4.640 -0.056 0.000 0.241 175 D C -1.235 175.162 176.300 0.162 0.000 1.138 175 D CA 1.392 55.425 54.000 0.055 0.000 0.877 175 D CB 0.631 41.449 40.800 0.030 0.000 1.187 175 D HN 0.325 nan 8.370 nan 0.000 0.451 176 F N 1.791 121.688 119.950 -0.088 0.000 2.946 176 F HA 0.066 4.566 4.527 -0.044 0.000 0.375 176 F C -0.186 175.565 175.800 -0.082 0.000 1.320 176 F CA -0.581 57.363 58.000 -0.093 0.000 1.181 176 F CB 0.465 39.371 39.000 -0.156 0.000 2.051 176 F HN 0.089 nan 8.300 nan 0.000 0.622 177 T N -1.279 113.159 114.554 -0.193 0.000 2.927 177 T HA 0.386 4.703 4.350 -0.056 0.000 0.281 177 T C 0.459 175.029 174.700 -0.217 0.000 0.998 177 T CA -0.194 61.803 62.100 -0.171 0.000 1.019 177 T CB 1.382 70.200 68.868 -0.084 0.000 1.061 177 T HN 0.455 nan 8.240 nan 0.000 0.518 178 N N -1.533 117.092 118.700 -0.125 0.000 2.741 178 N HA -0.184 4.522 4.740 -0.056 0.000 0.251 178 N C -0.918 174.533 175.510 -0.098 0.000 1.112 178 N CA 0.607 53.604 53.050 -0.089 0.000 0.750 178 N CB -1.848 36.591 38.487 -0.080 0.000 1.119 178 N HN 0.652 nan 8.380 nan 0.000 0.561 179 F N 1.691 121.489 119.950 -0.252 0.000 2.420 179 F HA 0.309 4.808 4.527 -0.047 0.000 0.352 179 F C 0.325 176.191 175.800 0.110 0.000 1.108 179 F CA -0.979 56.929 58.000 -0.153 0.000 1.162 179 F CB 0.673 39.541 39.000 -0.221 0.000 1.118 179 F HN -0.043 nan 8.300 nan 0.000 0.510 180 D N 8.790 128.724 120.400 -0.776 0.000 2.396 180 D HA 0.238 4.845 4.640 -0.056 0.000 0.225 180 D C -1.709 174.266 176.300 -0.542 0.000 1.121 180 D CA -2.363 51.381 54.000 -0.427 0.000 0.853 180 D CB 1.556 42.196 40.800 -0.267 0.000 1.043 180 D HN 0.316 nan 8.370 nan 0.000 0.500 181 P HA -0.080 nan 4.420 nan 0.000 0.228 181 P C 1.018 178.385 177.300 0.113 0.000 1.151 181 P CA 0.347 63.512 63.100 0.107 0.000 0.770 181 P CB 0.435 32.163 31.700 0.047 0.000 0.786 182 R N -0.165 120.391 120.500 0.095 0.000 2.193 182 R HA -0.008 4.299 4.340 -0.056 0.000 0.229 182 R C 2.355 178.675 176.300 0.034 0.000 1.110 182 R CA 1.226 57.384 56.100 0.096 0.000 0.988 182 R CB -0.866 29.467 30.300 0.056 0.000 0.871 182 R HN 0.238 nan 8.270 nan 0.000 0.458 183 G N 0.017 108.809 108.800 -0.013 0.000 2.848 183 G HA2 -0.026 3.900 3.960 -0.056 0.000 0.208 183 G HA3 -0.026 3.900 3.960 -0.056 0.000 0.208 183 G C 1.028 175.981 174.900 0.090 0.000 1.152 183 G CA -0.004 45.106 45.100 0.017 0.000 0.789 183 G HN 0.167 nan 8.290 nan 0.000 0.531 184 L N -0.011 121.272 121.223 0.101 0.000 2.766 184 L HA 0.407 4.714 4.340 -0.056 0.000 0.242 184 L C 0.256 177.169 176.870 0.070 0.000 1.136 184 L CA -0.124 54.787 54.840 0.118 0.000 0.933 184 L CB 0.261 42.378 42.059 0.097 0.000 1.241 184 L HN 0.047 nan 8.230 nan 0.000 0.522 185 L N 1.803 123.057 121.223 0.051 0.000 2.334 185 L HA 0.422 4.729 4.340 -0.056 0.000 0.277 185 L C -1.905 174.973 176.870 0.012 0.000 1.075 185 L CA -1.734 53.119 54.840 0.021 0.000 0.804 185 L CB 0.858 42.915 42.059 -0.002 0.000 1.174 185 L HN -0.149 nan 8.230 nan 0.000 0.438 186 P HA 0.175 nan 4.420 nan 0.000 0.279 186 P C -0.041 177.246 177.300 -0.021 0.000 1.282 186 P CA -0.466 62.633 63.100 -0.003 0.000 0.788 186 P CB 1.208 32.904 31.700 -0.007 0.000 1.139 187 E N -0.498 119.688 120.200 -0.024 0.000 2.028 187 E HA -0.068 4.249 4.350 -0.056 0.000 0.191 187 E C 0.954 177.524 176.600 -0.051 0.000 0.988 187 E CA 1.049 57.429 56.400 -0.034 0.000 0.799 187 E CB -0.260 29.421 29.700 -0.031 0.000 0.755 187 E HN 0.353 nan 8.360 nan 0.000 0.447 188 S N -0.267 115.393 115.700 -0.067 0.000 2.584 188 S HA 0.198 4.635 4.470 -0.056 0.000 0.273 188 S C 0.462 175.010 174.600 -0.086 0.000 1.311 188 S CA -0.474 57.671 58.200 -0.092 0.000 1.034 188 S CB 0.623 63.738 63.200 -0.142 0.000 0.939 188 S HN 0.169 nan 8.310 nan 0.000 0.513 189 L N 2.447 123.628 121.223 -0.071 0.000 2.769 189 L HA 0.300 4.607 4.340 -0.056 0.000 0.240 189 L C -0.229 176.659 176.870 0.030 0.000 1.163 189 L CA -0.280 54.548 54.840 -0.019 0.000 0.962 189 L CB 0.074 42.132 42.059 -0.002 0.000 1.258 189 L HN 0.542 nan 8.230 nan 0.000 0.513 190 D N 1.251 121.568 120.400 -0.139 0.000 2.472 190 D HA 0.184 4.790 4.640 -0.056 0.000 0.237 190 D C -0.454 175.712 176.300 -0.223 0.000 1.141 190 D CA 0.856 54.681 54.000 -0.293 0.000 0.875 190 D CB 0.578 40.931 40.800 -0.745 0.000 1.192 190 D HN 0.121 nan 8.370 nan 0.000 0.450 191 Y N -1.287 118.936 120.300 -0.129 0.000 2.670 191 Y HA 0.615 5.132 4.550 -0.055 0.000 0.334 191 Y C -1.642 174.211 175.900 -0.078 0.000 1.185 191 Y CA -1.474 56.533 58.100 -0.154 0.000 1.053 191 Y CB 0.970 39.401 38.460 -0.048 0.000 1.298 191 Y HN 0.234 nan 8.280 nan 0.000 0.459 192 W N 0.809 122.391 121.300 0.471 0.000 2.689 192 W HA 0.647 5.273 4.660 -0.057 0.000 0.340 192 W C -0.767 176.021 176.519 0.448 0.000 1.060 192 W CA -0.750 56.805 57.345 0.350 0.000 1.218 192 W CB 2.335 31.962 29.460 0.280 0.000 1.410 192 W HN 0.735 nan 8.180 nan 0.000 0.528 193 T N 2.493 117.406 114.554 0.599 0.000 2.916 193 T HA 0.691 5.007 4.350 -0.056 0.000 0.305 193 T C -1.699 173.258 174.700 0.428 0.000 1.119 193 T CA -0.222 62.138 62.100 0.434 0.000 1.008 193 T CB 1.446 70.509 68.868 0.326 0.000 1.129 193 T HN 0.344 nan 8.240 nan 0.000 0.480 194 Y N 1.691 122.125 120.300 0.223 0.000 2.641 194 Y HA 0.731 5.247 4.550 -0.056 0.000 0.333 194 Y C -3.269 172.759 175.900 0.213 0.000 1.174 194 Y CA -2.307 55.904 58.100 0.185 0.000 1.057 194 Y CB 0.778 39.338 38.460 0.167 0.000 1.322 194 Y HN 0.406 nan 8.280 nan 0.000 0.457 195 P HA 0.484 nan 4.420 nan 0.000 0.287 195 P C -0.476 176.935 177.300 0.185 0.000 1.281 195 P CA 0.448 63.599 63.100 0.086 0.000 0.781 195 P CB 1.852 33.627 31.700 0.125 0.000 0.903 196 G N 1.908 110.801 108.800 0.154 0.000 3.003 196 G HA2 0.646 4.573 3.960 -0.056 0.000 0.243 196 G HA3 0.646 4.573 3.960 -0.056 0.000 0.243 196 G C -0.885 174.197 174.900 0.303 0.000 1.176 196 G CA -0.358 44.950 45.100 0.347 0.000 0.812 196 G HN 0.631 nan 8.290 nan 0.000 0.584 197 S N -1.562 114.385 115.700 0.413 0.000 2.806 197 S HA 0.743 5.180 4.470 -0.056 0.000 0.306 197 S C -0.569 174.266 174.600 0.392 0.000 1.167 197 S CA -0.773 57.598 58.200 0.284 0.000 0.847 197 S CB 0.981 64.288 63.200 0.178 0.000 1.216 197 S HN 0.591 nan 8.310 nan 0.000 0.532 198 L N 1.431 122.778 121.223 0.207 0.000 2.417 198 L HA 0.324 4.631 4.340 -0.056 0.000 0.268 198 L C 1.691 178.690 176.870 0.215 0.000 1.158 198 L CA -0.085 54.884 54.840 0.214 0.000 0.819 198 L CB 0.893 42.990 42.059 0.063 0.000 1.112 198 L HN 1.089 nan 8.230 nan 0.000 0.458 199 T N -3.579 111.151 114.554 0.293 0.000 3.107 199 T HA 0.054 4.371 4.350 -0.056 0.000 0.249 199 T C 0.564 175.356 174.700 0.155 0.000 1.096 199 T CA 0.148 62.390 62.100 0.237 0.000 1.012 199 T CB -0.315 68.707 68.868 0.255 0.000 0.977 199 T HN 0.722 nan 8.240 nan 0.000 0.527 200 T N -0.911 113.588 114.554 -0.093 0.000 2.907 200 T HA 0.644 4.961 4.350 -0.056 0.000 0.292 200 T C -3.361 170.709 174.700 -1.050 0.000 1.043 200 T CA -2.490 59.209 62.100 -0.668 0.000 1.003 200 T CB 1.855 70.477 68.868 -0.411 0.000 1.084 200 T HN -0.225 nan 8.240 nan 0.000 0.483 201 P HA 0.133 nan 4.420 nan 0.000 0.266 201 P C -1.610 174.969 177.300 -1.202 0.000 1.193 201 P CA -1.112 60.828 63.100 -1.934 0.000 0.770 201 P CB 0.114 30.009 31.700 -3.009 0.000 0.836 202 P HA 0.012 nan 4.420 nan 0.000 0.247 202 P C 0.157 177.164 177.300 -0.489 0.000 1.225 202 P CA 0.402 63.016 63.100 -0.810 0.000 0.768 202 P CB -0.173 31.369 31.700 -0.264 0.000 1.020 203 L N -2.557 118.399 121.223 -0.445 0.000 3.737 203 L HA -0.205 4.102 4.340 -0.056 0.000 0.418 203 L C 0.328 177.158 176.870 -0.068 0.000 1.216 203 L CA 0.051 54.773 54.840 -0.198 0.000 0.915 203 L CB -2.291 39.676 42.059 -0.153 0.000 1.834 203 L HN 0.090 nan 8.230 nan 0.000 0.943 204 L N 0.657 121.839 121.223 -0.069 0.000 2.490 204 L HA 0.038 4.344 4.340 -0.056 0.000 0.274 204 L C 1.241 178.115 176.870 0.007 0.000 1.201 204 L CA 0.349 55.171 54.840 -0.030 0.000 0.869 204 L CB 0.197 42.222 42.059 -0.056 0.000 1.123 204 L HN 0.173 nan 8.230 nan 0.000 0.484 205 E N 2.625 122.836 120.200 0.018 0.000 2.122 205 E HA 0.120 4.436 4.350 -0.056 0.000 0.288 205 E C -0.175 176.435 176.600 0.017 0.000 1.260 205 E CA -0.255 56.172 56.400 0.045 0.000 1.344 205 E CB 0.108 29.842 29.700 0.057 0.000 1.337 205 E HN 0.636 nan 8.360 nan 0.000 0.484 206 C N 0.764 120.061 119.300 -0.005 0.000 3.385 206 C HA 0.224 4.651 4.460 -0.056 0.000 0.288 206 C C 0.617 175.589 174.990 -0.030 0.000 1.429 206 C CA -0.549 58.449 59.018 -0.032 0.000 1.778 206 C CB -0.478 27.210 27.740 -0.087 0.000 2.503 206 C HN 0.263 nan 8.230 nan 0.000 0.646 207 V N 1.546 121.433 119.914 -0.044 0.000 2.435 207 V HA 0.393 4.480 4.120 -0.056 0.000 0.290 207 V C 0.141 176.111 176.094 -0.207 0.000 1.030 207 V CA 0.296 62.491 62.300 -0.175 0.000 0.881 207 V CB 1.602 33.212 31.823 -0.355 0.000 0.983 207 V HN 0.327 nan 8.190 nan 0.000 0.445 208 T N 4.660 119.043 114.554 -0.284 0.000 2.762 208 T HA 0.306 4.623 4.350 -0.056 0.000 0.303 208 T C -0.537 173.915 174.700 -0.414 0.000 0.977 208 T CA -0.062 61.877 62.100 -0.268 0.000 0.961 208 T CB 0.049 68.762 68.868 -0.258 0.000 0.944 208 T HN 0.571 nan 8.240 nan 0.000 0.481 209 W N 3.692 124.745 121.300 -0.411 0.000 2.272 209 W HA 0.554 5.178 4.660 -0.060 0.000 0.318 209 W C 0.065 176.417 176.519 -0.279 0.000 1.255 209 W CA -0.730 56.373 57.345 -0.403 0.000 1.200 209 W CB 0.552 29.620 29.460 -0.653 0.000 1.170 209 W HN 0.446 nan 8.180 nan 0.000 0.549 210 I N 4.729 125.301 120.570 0.004 0.000 2.466 210 I HA 0.182 4.319 4.170 -0.056 0.000 0.279 210 I C -0.871 175.279 176.117 0.055 0.000 1.033 210 I CA -0.844 60.413 61.300 -0.073 0.000 1.123 210 I CB 0.841 38.611 38.000 -0.383 0.000 1.237 210 I HN -0.085 nan 8.210 nan 0.000 0.460 211 V N 6.854 126.885 119.914 0.194 0.000 2.347 211 V HA 0.364 4.451 4.120 -0.056 0.000 0.280 211 V C 0.413 176.631 176.094 0.206 0.000 1.021 211 V CA -0.589 61.789 62.300 0.130 0.000 0.847 211 V CB 1.564 33.448 31.823 0.102 0.000 0.990 211 V HN 0.495 nan 8.190 nan 0.000 0.444 212 L N 4.292 125.542 121.223 0.045 0.000 2.426 212 L HA 0.243 4.550 4.340 -0.056 0.000 0.271 212 L C 1.657 178.553 176.870 0.042 0.000 1.169 212 L CA 0.019 54.871 54.840 0.020 0.000 0.836 212 L CB 0.486 42.528 42.059 -0.028 0.000 1.112 212 L HN 0.705 nan 8.230 nan 0.000 0.465 213 K N 2.255 122.533 120.400 -0.202 0.000 2.062 213 K HA -0.080 4.206 4.320 -0.056 0.000 0.205 213 K C 0.709 177.314 176.600 0.008 0.000 1.051 213 K CA 0.804 56.933 56.287 -0.265 0.000 0.941 213 K CB 0.231 32.238 32.500 -0.822 0.000 0.719 213 K HN 0.625 nan 8.250 nan 0.000 0.440 214 E N 2.587 122.746 120.200 -0.067 0.000 2.180 214 E HA 0.129 4.445 4.350 -0.056 0.000 0.283 214 E C -2.367 174.254 176.600 0.036 0.000 1.061 214 E CA -2.488 53.905 56.400 -0.013 0.000 0.861 214 E CB 0.918 30.582 29.700 -0.059 0.000 1.056 214 E HN 0.142 nan 8.360 nan 0.000 0.407 215 P HA 0.179 nan 4.420 nan 0.000 0.279 215 P C -0.256 177.080 177.300 0.059 0.000 1.252 215 P CA -0.389 62.738 63.100 0.045 0.000 0.811 215 P CB 0.958 32.647 31.700 -0.018 0.000 1.035 216 I N -1.972 118.640 120.570 0.070 0.000 2.566 216 I HA 0.511 4.648 4.170 -0.056 0.000 0.303 216 I C -0.178 175.988 176.117 0.082 0.000 0.983 216 I CA -0.691 60.652 61.300 0.072 0.000 1.235 216 I CB 1.429 39.479 38.000 0.083 0.000 1.386 216 I HN 0.077 nan 8.210 nan 0.000 0.494 217 S N 3.666 119.405 115.700 0.065 0.000 2.489 217 S HA 0.666 5.103 4.470 -0.056 0.000 0.291 217 S C -0.227 174.394 174.600 0.034 0.000 1.151 217 S CA -0.678 57.554 58.200 0.054 0.000 1.082 217 S CB 1.672 64.898 63.200 0.043 0.000 1.019 217 S HN 0.646 nan 8.310 nan 0.000 0.492 218 V N 0.534 120.452 119.914 0.006 0.000 2.914 218 V HA 0.871 4.958 4.120 -0.056 0.000 0.314 218 V C 0.070 176.128 176.094 -0.060 0.000 1.084 218 V CA -1.131 61.143 62.300 -0.043 0.000 0.963 218 V CB 1.586 33.339 31.823 -0.117 0.000 1.025 218 V HN 0.854 nan 8.190 nan 0.000 0.432 219 S N 1.329 116.984 115.700 -0.074 0.000 2.603 219 S HA 0.283 4.720 4.470 -0.056 0.000 0.268 219 S C 1.345 175.886 174.600 -0.098 0.000 1.317 219 S CA 0.427 58.587 58.200 -0.066 0.000 1.012 219 S CB 1.278 64.448 63.200 -0.050 0.000 0.926 219 S HN 1.396 nan 8.310 nan 0.000 0.539 220 S N 0.832 116.491 115.700 -0.070 0.000 2.383 220 S HA -0.156 4.281 4.470 -0.056 0.000 0.229 220 S C 1.574 176.119 174.600 -0.092 0.000 1.030 220 S CA 1.774 59.931 58.200 -0.072 0.000 1.002 220 S CB -0.809 62.367 63.200 -0.041 0.000 0.829 220 S HN 0.810 nan 8.310 nan 0.000 0.467 221 E N 1.033 121.186 120.200 -0.078 0.000 2.077 221 E HA -0.132 4.185 4.350 -0.056 0.000 0.193 221 E C 2.392 178.922 176.600 -0.116 0.000 0.989 221 E CA 1.390 57.745 56.400 -0.076 0.000 0.800 221 E CB -0.219 29.450 29.700 -0.051 0.000 0.746 221 E HN 0.629 nan 8.360 nan 0.000 0.452 222 Q N -0.019 119.689 119.800 -0.154 0.000 2.050 222 Q HA -0.116 4.190 4.340 -0.056 0.000 0.202 222 Q C 2.384 178.118 176.000 -0.442 0.000 0.980 222 Q CA 1.427 57.090 55.803 -0.234 0.000 0.840 222 Q CB -0.268 28.331 28.738 -0.232 0.000 0.898 222 Q HN 0.215 nan 8.270 nan 0.000 0.424 223 V N 0.887 120.501 119.914 -0.500 0.000 2.515 223 V HA -0.177 3.909 4.120 -0.056 0.000 0.250 223 V C 1.932 177.824 176.094 -0.336 0.000 1.058 223 V CA 1.150 63.055 62.300 -0.659 0.000 1.064 223 V CB -0.233 31.333 31.823 -0.429 0.000 0.675 223 V HN 0.339 nan 8.190 nan 0.000 0.461 224 L N -0.403 120.709 121.223 -0.186 0.000 2.131 224 L HA -0.181 4.126 4.340 -0.056 0.000 0.210 224 L C 2.605 179.438 176.870 -0.062 0.000 1.092 224 L CA 1.789 56.579 54.840 -0.083 0.000 0.759 224 L CB -0.466 41.559 42.059 -0.056 0.000 0.903 224 L HN 0.304 nan 8.230 nan 0.000 0.435 225 K N -0.993 119.359 120.400 -0.080 0.000 2.155 225 K HA -0.100 4.187 4.320 -0.056 0.000 0.203 225 K C 2.027 178.621 176.600 -0.009 0.000 1.052 225 K CA 0.874 57.137 56.287 -0.040 0.000 0.948 225 K CB -0.073 32.401 32.500 -0.044 0.000 0.728 225 K HN 0.063 nan 8.250 nan 0.000 0.448 226 F N 1.784 121.494 119.950 -0.401 0.000 2.126 226 F HA -0.128 4.375 4.527 -0.041 0.000 0.299 226 F C 1.991 177.580 175.800 -0.352 0.000 1.096 226 F CA 1.261 58.855 58.000 -0.677 0.000 1.255 226 F CB -0.432 37.762 39.000 -1.343 0.000 0.997 226 F HN -0.073 nan 8.300 nan 0.000 0.479 227 R N 0.051 120.574 120.500 0.038 0.000 2.328 227 R HA -0.074 4.232 4.340 -0.056 0.000 0.207 227 R C 1.623 177.991 176.300 0.114 0.000 1.056 227 R CA 0.537 56.763 56.100 0.209 0.000 1.016 227 R CB -0.227 30.179 30.300 0.177 0.000 0.872 227 R HN 0.286 nan 8.270 nan 0.000 0.471 228 K N 0.280 120.707 120.400 0.044 0.000 2.426 228 K HA 0.117 4.404 4.320 -0.056 0.000 0.193 228 K C 0.464 177.063 176.600 -0.001 0.000 1.028 228 K CA 0.061 56.355 56.287 0.012 0.000 1.047 228 K CB 0.273 32.763 32.500 -0.016 0.000 0.821 228 K HN 0.083 nan 8.250 nan 0.000 0.513 229 L N 1.304 122.536 121.223 0.016 0.000 2.474 229 L HA 0.010 4.316 4.340 -0.056 0.000 0.259 229 L C 0.142 176.991 176.870 -0.034 0.000 1.232 229 L CA 0.191 55.032 54.840 0.003 0.000 0.821 229 L CB 0.265 42.374 42.059 0.084 0.000 1.108 229 L HN 0.153 nan 8.230 nan 0.000 0.495 230 N N -0.274 118.399 118.700 -0.045 0.000 2.269 230 N HA 0.291 4.998 4.740 -0.056 0.000 0.304 230 N C 0.094 175.590 175.510 -0.023 0.000 1.072 230 N CA -0.629 52.390 53.050 -0.051 0.000 0.802 230 N CB 1.748 40.233 38.487 -0.003 0.000 1.348 230 N HN 0.420 nan 8.380 nan 0.000 0.484 231 F N 0.325 120.280 119.950 0.008 0.000 2.270 231 F HA -0.031 4.439 4.527 -0.094 0.000 0.295 231 F C 1.623 177.372 175.800 -0.085 0.000 1.087 231 F CA -0.019 57.952 58.000 -0.048 0.000 1.365 231 F CB 0.187 39.167 39.000 -0.032 0.000 1.056 231 F HN 0.520 nan 8.300 nan 0.000 0.506 232 N N 1.300 120.087 118.700 0.146 0.000 2.399 232 N HA 0.118 4.825 4.740 -0.056 0.000 0.250 232 N C 0.163 175.678 175.510 0.009 0.000 1.272 232 N CA 0.213 53.292 53.050 0.049 0.000 0.928 232 N CB 0.607 39.121 38.487 0.045 0.000 1.158 232 N HN 0.040 nan 8.380 nan 0.000 0.463 233 G N -0.801 107.989 108.800 -0.016 0.000 2.528 233 G HA2 0.133 4.059 3.960 -0.056 0.000 0.289 233 G HA3 0.133 4.059 3.960 -0.056 0.000 0.289 233 G C -0.415 174.475 174.900 -0.018 0.000 1.192 233 G CA -0.602 44.483 45.100 -0.026 0.000 0.921 233 G HN 0.758 nan 8.290 nan 0.000 0.512 234 E N -0.574 119.614 120.200 -0.021 0.000 2.452 234 E HA 0.304 4.621 4.350 -0.056 0.000 0.261 234 E C 1.301 177.892 176.600 -0.015 0.000 0.987 234 E CA 0.941 57.330 56.400 -0.018 0.000 0.926 234 E CB 0.021 29.708 29.700 -0.021 0.000 0.934 234 E HN 1.115 nan 8.360 nan 0.000 0.452 235 G N 3.202 111.995 108.800 -0.011 0.000 2.159 235 G HA2 -0.274 3.653 3.960 -0.056 0.000 0.256 235 G HA3 -0.274 3.653 3.960 -0.056 0.000 0.256 235 G C 0.079 174.975 174.900 -0.007 0.000 0.977 235 G CA 0.470 45.565 45.100 -0.009 0.000 0.652 235 G HN 0.564 nan 8.290 nan 0.000 0.531 236 E N 0.176 120.374 120.200 -0.004 0.000 2.249 236 E HA 0.641 4.957 4.350 -0.056 0.000 0.263 236 E C -2.298 174.307 176.600 0.008 0.000 0.950 236 E CA -1.960 54.440 56.400 -0.001 0.000 0.827 236 E CB 1.243 30.941 29.700 -0.003 0.000 1.220 236 E HN 0.077 nan 8.360 nan 0.000 0.411 237 P HA -0.012 nan 4.420 nan 0.000 0.264 237 P C -1.011 176.307 177.300 0.031 0.000 1.193 237 P CA 0.223 63.335 63.100 0.020 0.000 0.763 237 P CB 0.388 32.101 31.700 0.022 0.000 0.810 238 E N 3.039 123.257 120.200 0.031 0.000 2.299 238 E HA 0.016 4.332 4.350 -0.056 0.000 0.272 238 E C -0.502 176.134 176.600 0.060 0.000 1.043 238 E CA 0.043 56.466 56.400 0.038 0.000 0.895 238 E CB 0.283 29.999 29.700 0.027 0.000 1.011 238 E HN 0.375 nan 8.360 nan 0.000 0.432 239 E N 5.302 125.552 120.200 0.084 0.000 2.235 239 E HA 0.195 4.512 4.350 -0.056 0.000 0.252 239 E C -0.467 176.191 176.600 0.098 0.000 0.886 239 E CA -0.509 55.972 56.400 0.135 0.000 0.767 239 E CB 1.264 31.090 29.700 0.210 0.000 1.205 239 E HN 0.531 nan 8.360 nan 0.000 0.421 240 L N 2.831 124.081 121.223 0.046 0.000 2.525 240 L HA 0.073 4.380 4.340 -0.056 0.000 0.278 240 L C 0.807 177.496 176.870 -0.302 0.000 1.218 240 L CA 0.497 55.309 54.840 -0.048 0.000 0.878 240 L CB 0.145 42.218 42.059 0.022 0.000 1.127 240 L HN 0.515 nan 8.230 nan 0.000 0.492 241 M N 6.018 125.319 119.600 -0.499 0.000 2.557 241 M HA 0.342 4.789 4.480 -0.056 0.000 0.328 241 M C -0.746 175.310 176.300 -0.406 0.000 1.423 241 M CA -0.317 54.291 55.300 -1.153 0.000 1.418 241 M CB -0.099 32.114 32.600 -0.646 0.000 1.381 241 M HN 0.461 nan 8.290 nan 0.000 0.467 242 V N 0.877 120.576 119.914 -0.358 0.000 3.114 242 V HA 0.566 4.653 4.120 -0.056 0.000 0.308 242 V C -0.387 175.708 176.094 0.003 0.000 1.168 242 V CA -0.945 61.327 62.300 -0.047 0.000 1.015 242 V CB 1.934 33.858 31.823 0.169 0.000 1.050 242 V HN 0.734 nan 8.190 nan 0.000 0.433 243 D N 2.133 122.579 120.400 0.077 0.000 2.689 243 D HA -0.154 4.453 4.640 -0.056 0.000 0.237 243 D C 0.232 176.406 176.300 -0.210 0.000 1.148 243 D CA 1.406 55.517 54.000 0.185 0.000 0.656 243 D CB -0.916 39.978 40.800 0.158 0.000 1.050 243 D HN 1.065 nan 8.370 nan 0.000 0.426 244 N N 0.370 118.857 118.700 -0.355 0.000 2.802 244 N HA 0.078 4.785 4.740 -0.056 0.000 0.288 244 N C -0.096 175.052 175.510 -0.604 0.000 1.268 244 N CA -0.566 51.847 53.050 -1.062 0.000 1.035 244 N CB -0.418 37.641 38.487 -0.714 0.000 1.353 244 N HN 0.419 nan 8.380 nan 0.000 0.522 245 W N -0.591 120.560 121.300 -0.250 0.000 2.761 245 W HA 0.549 5.175 4.660 -0.057 0.000 0.340 245 W C -0.512 176.162 176.519 0.257 0.000 1.072 245 W CA -1.085 56.316 57.345 0.092 0.000 1.215 245 W CB 0.768 30.276 29.460 0.079 0.000 1.420 245 W HN -0.127 nan 8.180 nan 0.000 0.519 246 R N 4.032 124.792 120.500 0.432 0.000 2.368 246 R HA 0.409 4.715 4.340 -0.056 0.000 0.302 246 R C -2.127 174.333 176.300 0.267 0.000 1.002 246 R CA -1.533 54.698 56.100 0.218 0.000 0.929 246 R CB 1.611 32.059 30.300 0.247 0.000 1.073 246 R HN 0.188 nan 8.270 nan 0.000 0.464 247 P HA 0.068 nan 4.420 nan 0.000 0.274 247 P C -0.933 176.421 177.300 0.091 0.000 1.256 247 P CA -0.320 62.929 63.100 0.248 0.000 0.795 247 P CB 0.613 32.394 31.700 0.135 0.000 1.038 248 A N 1.768 124.628 122.820 0.066 0.000 2.540 248 A HA 0.119 4.406 4.320 -0.056 0.000 0.239 248 A C 0.528 178.092 177.584 -0.034 0.000 1.061 248 A CA 0.204 52.228 52.037 -0.023 0.000 0.758 248 A CB -0.425 18.557 19.000 -0.030 0.000 0.991 248 A HN 0.444 nan 8.150 nan 0.000 0.502 249 Q N 0.837 120.603 119.800 -0.056 0.000 2.240 249 Q HA 0.471 4.777 4.340 -0.056 0.000 0.260 249 Q C -2.524 173.447 176.000 -0.048 0.000 1.018 249 Q CA -2.090 53.688 55.803 -0.041 0.000 0.898 249 Q CB 0.023 28.749 28.738 -0.019 0.000 1.301 249 Q HN 0.476 nan 8.270 nan 0.000 0.469 250 P HA -0.026 nan 4.420 nan 0.000 0.264 250 P C 0.512 177.790 177.300 -0.036 0.000 1.193 250 P CA -0.035 63.044 63.100 -0.035 0.000 0.763 250 P CB 0.446 32.132 31.700 -0.024 0.000 0.810 251 L N 4.302 125.494 121.223 -0.053 0.000 2.141 251 L HA -0.112 4.194 4.340 -0.056 0.000 0.209 251 L C 1.023 177.882 176.870 -0.017 0.000 1.094 251 L CA 1.583 56.387 54.840 -0.061 0.000 0.763 251 L CB -0.728 41.282 42.059 -0.081 0.000 0.908 251 L HN 0.411 nan 8.230 nan 0.000 0.437 252 K N -1.006 119.387 120.400 -0.011 0.000 1.987 252 K HA -0.303 3.984 4.320 -0.056 0.000 0.206 252 K C 0.221 176.827 176.600 0.011 0.000 1.587 252 K CA 1.438 57.727 56.287 0.004 0.000 0.589 252 K CB -1.476 31.034 32.500 0.016 0.000 0.682 252 K HN 0.289 nan 8.250 nan 0.000 0.876 253 N N 3.293 122.007 118.700 0.023 0.000 3.210 253 N HA 0.054 4.761 4.740 -0.056 0.000 0.314 253 N C -0.357 175.178 175.510 0.043 0.000 1.291 253 N CA 0.609 53.676 53.050 0.028 0.000 1.202 253 N CB -0.235 38.270 38.487 0.030 0.000 1.475 253 N HN 0.190 nan 8.380 nan 0.000 0.554 254 R N 0.127 120.651 120.500 0.040 0.000 2.771 254 R HA 0.388 4.695 4.340 -0.056 0.000 0.274 254 R C -0.585 175.742 176.300 0.045 0.000 0.987 254 R CA -0.651 55.487 56.100 0.063 0.000 0.908 254 R CB 2.134 32.492 30.300 0.096 0.000 1.213 254 R HN 0.181 nan 8.270 nan 0.000 0.468 255 Q N 1.691 121.533 119.800 0.070 0.000 2.356 255 Q HA 0.475 4.781 4.340 -0.056 0.000 0.270 255 Q C -0.819 175.240 176.000 0.098 0.000 1.058 255 Q CA -0.667 55.170 55.803 0.057 0.000 0.802 255 Q CB 2.907 31.675 28.738 0.050 0.000 1.303 255 Q HN 0.419 nan 8.270 nan 0.000 0.444 256 I N 2.765 123.379 120.570 0.072 0.000 2.331 256 I HA 0.292 4.429 4.170 -0.056 0.000 0.292 256 I C -0.116 176.089 176.117 0.147 0.000 0.998 256 I CA -0.709 60.672 61.300 0.136 0.000 1.267 256 I CB 0.697 38.721 38.000 0.040 0.000 1.386 256 I HN 0.228 nan 8.210 nan 0.000 0.476 257 K N 4.988 125.506 120.400 0.196 0.000 2.123 257 K HA 0.738 5.025 4.320 -0.056 0.000 0.259 257 K C -0.592 176.102 176.600 0.157 0.000 0.960 257 K CA -0.602 55.760 56.287 0.125 0.000 0.872 257 K CB 2.187 34.733 32.500 0.075 0.000 1.079 257 K HN 0.654 nan 8.250 nan 0.000 0.440 258 A N 0.753 123.569 122.820 -0.008 0.000 2.324 258 A HA 0.350 4.636 4.320 -0.056 0.000 0.330 258 A C 0.816 178.194 177.584 -0.342 0.000 1.165 258 A CA -0.438 51.450 52.037 -0.249 0.000 0.813 258 A CB 0.694 19.350 19.000 -0.573 0.000 1.197 258 A HN 0.719 nan 8.150 nan 0.000 0.484 259 S N 0.777 116.186 115.700 -0.486 0.000 2.558 259 S HA 0.273 4.710 4.470 -0.056 0.000 0.217 259 S C 0.265 174.909 174.600 0.074 0.000 0.975 259 S CA 0.283 58.244 58.200 -0.397 0.000 0.912 259 S CB -0.742 61.785 63.200 -1.122 0.000 0.776 259 S HN 0.934 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.928 119.950 -0.037 0.000 2.286 260 F HA 0.000 4.493 4.527 -0.056 0.000 0.279 260 F CA 0.000 57.948 58.000 -0.087 0.000 1.383 260 F CB 0.000 38.886 39.000 -0.190 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574