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 1i9o_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDVG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.433 175.328 0.176 0.000 0.993 3 H CA 0.000 56.086 56.048 0.063 0.000 1.023 3 H CB 0.000 29.789 29.762 0.044 0.000 1.292 4 H N -0.582 118.568 119.070 0.133 0.000 2.938 4 H HA -0.027 4.490 4.556 -0.065 0.000 0.273 4 H C -0.916 174.455 175.328 0.072 0.000 1.380 4 H CA -0.289 55.820 56.048 0.102 0.000 1.314 4 H CB 0.979 30.742 29.762 0.001 0.000 1.880 4 H HN 0.262 nan 8.280 nan 0.000 0.489 5 W N 2.346 123.617 121.300 -0.048 0.000 2.148 5 W HA 0.500 5.136 4.660 -0.040 0.000 0.347 5 W C -0.449 176.057 176.519 -0.021 0.000 1.288 5 W CA 0.407 57.703 57.345 -0.081 0.000 1.252 5 W CB -0.119 29.045 29.460 -0.494 0.000 1.156 5 W HN 0.721 nan 8.180 nan 0.000 0.580 6 G N 1.151 110.097 108.800 0.244 0.000 2.664 6 G HA2 0.416 4.329 3.960 -0.078 0.000 0.303 6 G HA3 0.416 4.329 3.960 -0.078 0.000 0.303 6 G C -1.916 172.978 174.900 -0.010 0.000 1.243 6 G CA -0.778 44.296 45.100 -0.043 0.000 0.826 6 G HN 0.465 nan 8.290 nan 0.000 0.498 7 Y N 0.535 120.847 120.300 0.020 0.000 2.682 7 Y HA 0.461 4.957 4.550 -0.089 0.000 0.251 7 Y C 1.477 177.315 175.900 -0.104 0.000 1.172 7 Y CA -0.160 57.938 58.100 -0.004 0.000 1.186 7 Y CB 1.075 39.522 38.460 -0.021 0.000 1.216 7 Y HN 0.654 nan 8.280 nan 0.000 0.540 8 G N -0.044 108.750 108.800 -0.009 0.000 2.528 8 G HA2 0.177 4.090 3.960 -0.078 0.000 0.289 8 G HA3 0.177 4.090 3.960 -0.078 0.000 0.289 8 G C 0.798 175.658 174.900 -0.068 0.000 1.192 8 G CA -0.389 44.691 45.100 -0.034 0.000 0.921 8 G HN 0.084 nan 8.290 nan 0.000 0.512 9 K N -0.610 119.703 120.400 -0.145 0.000 2.089 9 K HA -0.191 4.082 4.320 -0.078 0.000 0.210 9 K C 1.847 178.239 176.600 -0.347 0.000 1.048 9 K CA 2.042 58.154 56.287 -0.291 0.000 0.926 9 K CB -0.397 31.811 32.500 -0.487 0.000 0.714 9 K HN 0.691 nan 8.250 nan 0.000 0.448 10 H N -1.526 117.518 119.070 -0.044 0.000 2.551 10 H HA 0.176 4.684 4.556 -0.081 0.000 0.271 10 H C 0.100 175.136 175.328 -0.487 0.000 0.984 10 H CA 0.595 56.513 56.048 -0.217 0.000 1.164 10 H CB 0.243 29.922 29.762 -0.138 0.000 1.437 10 H HN 0.375 nan 8.280 nan 0.000 0.550 11 N N -0.589 118.020 118.700 -0.152 0.000 2.193 11 N HA 0.080 4.773 4.740 -0.078 0.000 0.236 11 N C 0.497 176.137 175.510 0.216 0.000 1.347 11 N CA 0.169 53.200 53.050 -0.031 0.000 0.812 11 N CB -0.186 38.330 38.487 0.048 0.000 1.297 11 N HN 0.158 nan 8.380 nan 0.000 0.499 12 G N 1.400 110.274 108.800 0.124 0.000 2.553 12 G HA2 0.320 4.233 3.960 -0.078 0.000 0.278 12 G HA3 0.320 4.233 3.960 -0.078 0.000 0.278 12 G C -1.474 173.080 174.900 -0.576 0.000 1.349 12 G CA -1.122 43.949 45.100 -0.049 0.000 1.037 12 G HN -0.088 nan 8.290 nan 0.000 0.508 13 P HA -0.187 nan 4.420 nan 0.000 0.218 13 P C 1.785 178.592 177.300 -0.823 0.000 1.152 13 P CA 1.796 63.851 63.100 -1.742 0.000 0.857 13 P CB 0.155 31.208 31.700 -1.077 0.000 0.787 14 E N -1.527 118.413 120.200 -0.433 0.000 2.338 14 E HA -0.201 4.101 4.350 -0.078 0.000 0.197 14 E C 1.378 177.888 176.600 -0.150 0.000 1.007 14 E CA 1.387 57.640 56.400 -0.245 0.000 0.849 14 E CB -1.233 28.311 29.700 -0.261 0.000 0.774 14 E HN 0.501 nan 8.360 nan 0.000 0.506 15 H N -1.402 117.623 119.070 -0.074 0.000 2.595 15 H HA 0.056 4.566 4.556 -0.077 0.000 0.265 15 H C 1.111 176.476 175.328 0.061 0.000 0.953 15 H CA 0.155 56.199 56.048 -0.007 0.000 1.197 15 H CB 0.016 29.805 29.762 0.044 0.000 1.438 15 H HN 0.172 nan 8.280 nan 0.000 0.531 16 W N 2.027 123.377 121.300 0.082 0.000 2.331 16 W HA -0.188 4.427 4.660 -0.074 0.000 0.291 16 W C 2.440 179.013 176.519 0.091 0.000 1.214 16 W CA 1.517 58.915 57.345 0.089 0.000 1.228 16 W CB -1.315 28.144 29.460 -0.001 0.000 1.135 16 W HN 0.584 nan 8.180 nan 0.000 0.537 17 H N -0.775 118.458 119.070 0.272 0.000 2.457 17 H HA -0.058 4.452 4.556 -0.077 0.000 0.297 17 H C 1.821 177.206 175.328 0.094 0.000 1.092 17 H CA 1.898 58.041 56.048 0.158 0.000 1.309 17 H CB -0.761 29.047 29.762 0.077 0.000 1.382 17 H HN 0.051 nan 8.280 nan 0.000 0.535 18 K N 0.058 120.174 120.400 -0.473 0.000 2.097 18 K HA -0.112 4.161 4.320 -0.078 0.000 0.206 18 K C 1.074 177.556 176.600 -0.198 0.000 1.049 18 K CA 1.606 57.718 56.287 -0.291 0.000 0.933 18 K CB 0.148 32.478 32.500 -0.283 0.000 0.717 18 K HN 0.510 nan 8.250 nan 0.000 0.442 19 D N -1.023 119.218 120.400 -0.265 0.000 2.392 19 D HA 0.048 4.641 4.640 -0.078 0.000 0.206 19 D C -0.374 175.386 176.300 -0.900 0.000 1.046 19 D CA 0.477 54.125 54.000 -0.585 0.000 0.865 19 D CB 0.554 40.900 40.800 -0.758 0.000 0.969 19 D HN 0.037 nan 8.370 nan 0.000 0.509 20 F N 0.477 120.398 119.950 -0.049 0.000 2.564 20 F HA 0.316 4.795 4.527 -0.080 0.000 0.368 20 F C -1.890 173.923 175.800 0.020 0.000 1.127 20 F CA -2.065 55.909 58.000 -0.044 0.000 1.170 20 F CB 1.817 40.751 39.000 -0.111 0.000 1.397 20 F HN -0.269 nan 8.300 nan 0.000 0.493 21 P HA -0.224 nan 4.420 nan 0.000 0.216 21 P C 2.048 179.419 177.300 0.118 0.000 1.150 21 P CA 1.230 64.393 63.100 0.105 0.000 0.843 21 P CB 0.335 32.066 31.700 0.051 0.000 0.787 22 I N -0.562 120.079 120.570 0.118 0.000 2.657 22 I HA -0.241 3.882 4.170 -0.078 0.000 0.261 22 I C 1.895 178.077 176.117 0.108 0.000 1.212 22 I CA 0.867 62.226 61.300 0.098 0.000 1.453 22 I CB -0.690 37.361 38.000 0.085 0.000 1.092 22 I HN -0.137 nan 8.210 nan 0.000 0.452 23 A N -0.310 122.601 122.820 0.152 0.000 2.084 23 A HA -0.234 4.039 4.320 -0.078 0.000 0.221 23 A C 2.104 179.750 177.584 0.103 0.000 1.161 23 A CA 1.612 53.744 52.037 0.159 0.000 0.653 23 A CB -0.481 18.671 19.000 0.255 0.000 0.802 23 A HN 0.496 nan 8.150 nan 0.000 0.457 24 K N -0.250 120.199 120.400 0.083 0.000 2.498 24 K HA 0.228 4.501 4.320 -0.078 0.000 0.207 24 K C 0.964 177.585 176.600 0.035 0.000 1.033 24 K CA 0.076 56.385 56.287 0.036 0.000 1.138 24 K CB 0.482 32.986 32.500 0.007 0.000 0.860 24 K HN 0.414 nan 8.250 nan 0.000 0.490 25 G N 0.787 109.618 108.800 0.051 0.000 2.631 25 G HA2 -0.053 3.860 3.960 -0.078 0.000 0.271 25 G HA3 -0.053 3.860 3.960 -0.078 0.000 0.271 25 G C 0.544 175.472 174.900 0.046 0.000 1.302 25 G CA -0.310 44.819 45.100 0.049 0.000 1.002 25 G HN 0.110 nan 8.290 nan 0.000 0.519 26 E N -0.527 119.703 120.200 0.049 0.000 2.385 26 E HA -0.024 4.279 4.350 -0.078 0.000 0.194 26 E C 1.209 177.853 176.600 0.073 0.000 1.013 26 E CA 0.376 56.807 56.400 0.051 0.000 0.866 26 E CB 0.288 30.016 29.700 0.046 0.000 0.832 26 E HN 0.626 nan 8.360 nan 0.000 0.500 27 R N 0.905 121.460 120.500 0.091 0.000 2.738 27 R HA 0.294 4.587 4.340 -0.078 0.000 0.280 27 R C -0.173 176.221 176.300 0.157 0.000 1.456 27 R CA -0.405 55.776 56.100 0.135 0.000 1.612 27 R CB 0.454 30.838 30.300 0.140 0.000 1.286 27 R HN -0.235 nan 8.270 nan 0.000 0.660 28 Q N 0.965 120.844 119.800 0.131 0.000 2.235 28 Q HA 0.403 4.696 4.340 -0.078 0.000 0.250 28 Q C -0.478 175.600 176.000 0.131 0.000 0.909 28 Q CA -0.270 55.606 55.803 0.122 0.000 0.910 28 Q CB 2.272 31.058 28.738 0.079 0.000 1.223 28 Q HN 0.371 nan 8.270 nan 0.000 0.432 29 S N 2.663 118.436 115.700 0.122 0.000 2.607 29 S HA 0.682 5.104 4.470 -0.078 0.000 0.303 29 S C -2.301 172.252 174.600 -0.079 0.000 1.086 29 S CA -1.136 57.071 58.200 0.012 0.000 0.995 29 S CB 1.914 65.097 63.200 -0.028 0.000 1.084 29 S HN 0.458 nan 8.310 nan 0.000 0.507 30 P HA 0.530 nan 4.420 nan 0.000 0.284 30 P C -1.030 176.073 177.300 -0.328 0.000 1.292 30 P CA -0.471 62.263 63.100 -0.611 0.000 0.800 30 P CB 0.776 31.898 31.700 -0.965 0.000 1.188 31 V N -3.894 115.838 119.914 -0.302 0.000 3.102 31 V HA 0.594 4.667 4.120 -0.078 0.000 0.312 31 V C -0.880 175.133 176.094 -0.136 0.000 1.135 31 V CA -1.058 61.109 62.300 -0.223 0.000 1.022 31 V CB 1.544 33.123 31.823 -0.406 0.000 1.056 31 V HN 0.436 nan 8.190 nan 0.000 0.436 32 D N 0.949 121.259 120.400 -0.149 0.000 2.225 32 D HA 0.448 5.041 4.640 -0.078 0.000 0.248 32 D C -0.341 175.839 176.300 -0.200 0.000 1.096 32 D CA -0.271 53.651 54.000 -0.131 0.000 0.863 32 D CB 1.022 41.755 40.800 -0.111 0.000 1.156 32 D HN 0.654 nan 8.370 nan 0.000 0.450 33 I N 3.647 124.068 120.570 -0.249 0.000 2.287 33 I HA 0.110 4.233 4.170 -0.078 0.000 0.290 33 I C 0.274 176.183 176.117 -0.347 0.000 1.069 33 I CA -0.473 60.578 61.300 -0.415 0.000 1.237 33 I CB 0.731 38.275 38.000 -0.760 0.000 1.418 33 I HN 0.356 nan 8.210 nan 0.000 0.481 34 D N 5.847 126.102 120.400 -0.241 0.000 2.374 34 D HA 0.005 4.598 4.640 -0.078 0.000 0.240 34 D C 1.487 177.700 176.300 -0.145 0.000 1.229 34 D CA -0.053 53.861 54.000 -0.145 0.000 0.895 34 D CB 1.266 42.021 40.800 -0.074 0.000 1.046 34 D HN 0.666 nan 8.370 nan 0.000 0.498 35 T N 1.589 116.043 114.554 -0.167 0.000 2.803 35 T HA -0.221 4.082 4.350 -0.078 0.000 0.269 35 T C 1.441 176.064 174.700 -0.128 0.000 1.052 35 T CA 1.059 63.092 62.100 -0.111 0.000 1.136 35 T CB -0.249 68.549 68.868 -0.117 0.000 0.864 35 T HN 0.499 nan 8.240 nan 0.000 0.467 36 H N 0.649 119.744 119.070 0.043 0.000 2.547 36 H HA 0.210 4.719 4.556 -0.078 0.000 0.266 36 H C 1.385 176.724 175.328 0.020 0.000 0.988 36 H CA 1.145 57.213 56.048 0.033 0.000 1.147 36 H CB 0.062 29.836 29.762 0.019 0.000 1.365 36 H HN 0.496 nan 8.280 nan 0.000 0.589 37 T N -0.786 113.819 114.554 0.085 0.000 2.975 37 T HA 0.283 4.586 4.350 -0.078 0.000 0.257 37 T C 1.087 175.806 174.700 0.033 0.000 1.003 37 T CA 0.067 62.197 62.100 0.050 0.000 0.932 37 T CB 0.516 69.399 68.868 0.024 0.000 1.087 37 T HN 0.303 nan 8.240 nan 0.000 0.512 38 A N 2.038 124.877 122.820 0.032 0.000 2.462 38 A HA 0.401 4.674 4.320 -0.078 0.000 0.243 38 A C 0.291 177.912 177.584 0.063 0.000 1.076 38 A CA 0.007 52.078 52.037 0.057 0.000 0.773 38 A CB 0.168 19.245 19.000 0.129 0.000 1.010 38 A HN 0.254 nan 8.150 nan 0.000 0.493 39 K N 1.864 122.297 120.400 0.056 0.000 2.227 39 K HA 0.221 4.494 4.320 -0.078 0.000 0.280 39 K C -1.166 175.451 176.600 0.027 0.000 1.041 39 K CA -0.444 55.867 56.287 0.042 0.000 0.905 39 K CB 0.490 33.003 32.500 0.022 0.000 1.068 39 K HN 0.675 nan 8.250 nan 0.000 0.470 40 Y N 4.194 124.442 120.300 -0.087 0.000 2.537 40 Y HA 0.020 4.523 4.550 -0.079 0.000 0.339 40 Y C -0.516 175.333 175.900 -0.086 0.000 1.066 40 Y CA -0.311 57.706 58.100 -0.138 0.000 1.357 40 Y CB 0.332 38.714 38.460 -0.130 0.000 1.175 40 Y HN 0.492 nan 8.280 nan 0.000 0.525 41 D N 9.558 129.597 120.400 -0.602 0.000 2.460 41 D HA 0.231 4.824 4.640 -0.078 0.000 0.232 41 D C -2.029 173.835 176.300 -0.726 0.000 1.079 41 D CA -2.263 51.429 54.000 -0.514 0.000 0.864 41 D CB 1.661 42.325 40.800 -0.226 0.000 1.048 41 D HN 0.385 nan 8.370 nan 0.000 0.523 42 P HA -0.092 nan 4.420 nan 0.000 0.234 42 P C 0.952 178.119 177.300 -0.222 0.000 1.167 42 P CA 0.488 63.266 63.100 -0.537 0.000 0.763 42 P CB 0.272 31.782 31.700 -0.316 0.000 0.835 43 S N -1.174 114.412 115.700 -0.190 0.000 2.528 43 S HA 0.063 4.486 4.470 -0.078 0.000 0.219 43 S C 0.964 175.527 174.600 -0.062 0.000 0.985 43 S CA -0.315 57.828 58.200 -0.095 0.000 0.914 43 S CB -1.029 62.127 63.200 -0.073 0.000 0.776 43 S HN 0.038 nan 8.310 nan 0.000 0.526 44 L N 2.741 123.915 121.223 -0.081 0.000 2.513 44 L HA 0.161 4.454 4.340 -0.078 0.000 0.272 44 L C 0.424 177.313 176.870 0.031 0.000 1.187 44 L CA 0.030 54.868 54.840 -0.003 0.000 0.895 44 L CB 0.405 42.456 42.059 -0.013 0.000 1.147 44 L HN 0.221 nan 8.230 nan 0.000 0.483 45 K N 5.224 125.663 120.400 0.065 0.000 2.202 45 K HA 0.314 4.587 4.320 -0.078 0.000 0.264 45 K C -2.194 174.475 176.600 0.115 0.000 1.010 45 K CA -1.604 54.718 56.287 0.059 0.000 0.940 45 K CB 0.307 32.825 32.500 0.029 0.000 0.983 45 K HN 0.343 nan 8.250 nan 0.000 0.475 46 P HA 0.039 nan 4.420 nan 0.000 0.271 46 P C -0.242 177.095 177.300 0.062 0.000 1.218 46 P CA -0.078 63.084 63.100 0.104 0.000 0.780 46 P CB 0.591 32.319 31.700 0.046 0.000 0.901 47 L N 1.434 122.696 121.223 0.064 0.000 2.461 47 L HA 0.122 4.415 4.340 -0.078 0.000 0.272 47 L C 1.004 177.812 176.870 -0.103 0.000 1.197 47 L CA 0.448 55.234 54.840 -0.090 0.000 0.836 47 L CB 0.561 42.525 42.059 -0.159 0.000 1.105 47 L HN 0.438 nan 8.230 nan 0.000 0.477 48 S N 2.535 118.145 115.700 -0.149 0.000 2.718 48 S HA 0.420 4.842 4.470 -0.078 0.000 0.294 48 S C -0.745 173.726 174.600 -0.214 0.000 1.157 48 S CA -0.664 57.450 58.200 -0.144 0.000 1.121 48 S CB 0.693 63.830 63.200 -0.104 0.000 1.015 48 S HN 0.270 nan 8.310 nan 0.000 0.479 49 V N 4.846 124.598 119.914 -0.270 0.000 2.364 49 V HA 0.450 4.523 4.120 -0.078 0.000 0.272 49 V C 0.052 175.924 176.094 -0.370 0.000 1.036 49 V CA -0.475 61.548 62.300 -0.461 0.000 0.880 49 V CB 1.254 32.741 31.823 -0.560 0.000 0.991 49 V HN 0.843 nan 8.190 nan 0.000 0.460 50 S N 5.181 120.708 115.700 -0.289 0.000 2.406 50 S HA 0.433 4.856 4.470 -0.078 0.000 0.224 50 S C -0.407 174.257 174.600 0.107 0.000 1.426 50 S CA -0.369 57.779 58.200 -0.087 0.000 1.179 50 S CB 0.064 63.244 63.200 -0.034 0.000 1.042 50 S HN 0.642 nan 8.310 nan 0.000 0.479 51 Y N 1.894 122.182 120.300 -0.020 0.000 2.708 51 Y HA 0.160 4.664 4.550 -0.076 0.000 0.287 51 Y C 1.614 177.517 175.900 0.004 0.000 1.145 51 Y CA -1.785 56.308 58.100 -0.012 0.000 1.249 51 Y CB -0.420 38.028 38.460 -0.020 0.000 1.152 51 Y HN 0.601 nan 8.280 nan 0.000 0.532 52 D N -1.153 119.332 120.400 0.142 0.000 2.277 52 D HA -0.113 4.480 4.640 -0.078 0.000 0.208 52 D C 0.650 176.997 176.300 0.078 0.000 0.962 52 D CA 0.829 54.880 54.000 0.085 0.000 0.865 52 D CB 0.262 41.090 40.800 0.047 0.000 0.939 52 D HN 0.213 nan 8.370 nan 0.000 0.510 53 Q N 0.521 120.373 119.800 0.087 0.000 2.175 53 Q HA 0.367 4.660 4.340 -0.078 0.000 0.225 53 Q C -0.027 176.033 176.000 0.099 0.000 0.837 53 Q CA -0.350 55.499 55.803 0.077 0.000 1.032 53 Q CB 1.025 29.800 28.738 0.061 0.000 1.137 53 Q HN 0.295 nan 8.270 nan 0.000 0.483 54 A N 0.870 123.761 122.820 0.119 0.000 2.511 54 A HA 0.300 4.573 4.320 -0.078 0.000 0.242 54 A C 0.077 177.801 177.584 0.234 0.000 1.069 54 A CA 0.527 52.663 52.037 0.164 0.000 0.763 54 A CB 0.284 19.355 19.000 0.118 0.000 1.001 54 A HN 0.087 nan 8.150 nan 0.000 0.498 55 T N 2.540 117.283 114.554 0.315 0.000 2.934 55 T HA 0.427 4.730 4.350 -0.078 0.000 0.328 55 T C 0.181 174.975 174.700 0.156 0.000 1.068 55 T CA -0.098 62.126 62.100 0.207 0.000 1.018 55 T CB 0.407 69.355 68.868 0.133 0.000 1.009 55 T HN 0.924 nan 8.240 nan 0.000 0.471 56 S N 3.258 118.948 115.700 -0.016 0.000 2.580 56 S HA 0.558 4.981 4.470 -0.078 0.000 0.274 56 S C 0.772 175.260 174.600 -0.186 0.000 1.329 56 S CA -0.771 57.170 58.200 -0.432 0.000 1.036 56 S CB 0.987 64.022 63.200 -0.275 0.000 0.919 56 S HN 0.593 nan 8.310 nan 0.000 0.515 57 L N 0.400 121.503 121.223 -0.199 0.000 2.713 57 L HA 0.482 4.775 4.340 -0.078 0.000 0.223 57 L C 1.054 177.904 176.870 -0.034 0.000 1.040 57 L CA -0.029 54.765 54.840 -0.076 0.000 0.894 57 L CB 0.292 42.322 42.059 -0.048 0.000 1.361 57 L HN 0.683 nan 8.230 nan 0.000 0.490 58 R N -0.066 120.397 120.500 -0.061 0.000 2.764 58 R HA 0.618 4.911 4.340 -0.078 0.000 0.270 58 R C -1.963 174.279 176.300 -0.097 0.000 1.014 58 R CA -0.571 55.511 56.100 -0.030 0.000 0.904 58 R CB 2.922 33.198 30.300 -0.041 0.000 1.236 58 R HN -0.033 nan 8.270 nan 0.000 0.466 59 I N 4.464 124.965 120.570 -0.115 0.000 2.582 59 I HA 0.522 4.645 4.170 -0.078 0.000 0.292 59 I C -1.675 174.362 176.117 -0.134 0.000 1.066 59 I CA -0.964 60.199 61.300 -0.229 0.000 1.053 59 I CB 1.705 39.411 38.000 -0.490 0.000 1.241 59 I HN 0.659 nan 8.210 nan 0.000 0.421 60 L N 5.026 126.199 121.223 -0.083 0.000 2.506 60 L HA 0.635 4.928 4.340 -0.078 0.000 0.257 60 L C -1.787 175.097 176.870 0.022 0.000 0.964 60 L CA -0.794 54.022 54.840 -0.040 0.000 0.836 60 L CB 1.955 43.996 42.059 -0.028 0.000 1.384 60 L HN 0.524 nan 8.230 nan 0.000 0.410 61 N N 2.190 120.895 118.700 0.009 0.000 2.439 61 N HA 0.234 4.927 4.740 -0.078 0.000 0.249 61 N C -0.553 174.963 175.510 0.009 0.000 1.003 61 N CA -0.399 52.681 53.050 0.049 0.000 0.942 61 N CB 0.949 39.443 38.487 0.011 0.000 1.115 61 N HN 0.874 nan 8.380 nan 0.000 0.505 62 N N 2.934 121.644 118.700 0.018 0.000 2.279 62 N HA 0.215 4.908 4.740 -0.078 0.000 0.226 62 N C 0.620 176.004 175.510 -0.211 0.000 1.126 62 N CA -0.003 53.021 53.050 -0.043 0.000 0.846 62 N CB -0.126 38.380 38.487 0.031 0.000 1.050 62 N HN 0.652 nan 8.380 nan 0.000 0.502 63 G N 0.300 108.993 108.800 -0.177 0.000 2.846 63 G HA2 -0.229 3.684 3.960 -0.078 0.000 0.660 63 G HA3 -0.229 3.684 3.960 -0.078 0.000 0.660 63 G C -0.036 174.669 174.900 -0.325 0.000 1.464 63 G CA 0.322 45.231 45.100 -0.318 0.000 0.891 63 G HN 0.702 nan 8.290 nan 0.000 0.552 64 H N -1.797 117.421 119.070 0.246 0.000 4.884 64 H HA -0.096 4.445 4.556 -0.026 0.000 0.061 64 H C 1.200 176.687 175.328 0.265 0.000 0.590 64 H CA 3.166 59.405 56.048 0.317 0.000 0.961 64 H CB -1.504 28.363 29.762 0.175 0.000 0.443 64 H HN 2.401 nan 8.280 nan 0.000 0.794 65 A N 0.352 123.322 122.820 0.251 0.000 2.573 65 A HA 0.574 4.847 4.320 -0.078 0.000 0.310 65 A C -1.696 176.024 177.584 0.226 0.000 1.142 65 A CA -0.350 51.787 52.037 0.167 0.000 0.620 65 A CB 0.479 19.470 19.000 -0.015 0.000 1.382 65 A HN 0.603 nan 8.150 nan 0.000 0.545 66 F N 0.137 120.186 119.950 0.166 0.000 2.520 66 F HA 0.769 5.238 4.527 -0.096 0.000 0.322 66 F C -0.560 175.265 175.800 0.042 0.000 1.103 66 F CA -0.824 57.198 58.000 0.037 0.000 0.926 66 F CB 1.320 40.276 39.000 -0.074 0.000 1.154 66 F HN 0.494 nan 8.300 nan 0.000 0.453 67 N N 2.113 120.880 118.700 0.112 0.000 2.321 67 N HA 0.578 5.271 4.740 -0.078 0.000 0.299 67 N C -1.687 173.733 175.510 -0.149 0.000 1.048 67 N CA -1.081 51.964 53.050 -0.008 0.000 0.836 67 N CB 2.835 41.331 38.487 0.016 0.000 1.269 67 N HN 0.421 nan 8.380 nan 0.000 0.486 68 V N 2.136 121.804 119.914 -0.409 0.000 2.350 68 V HA 0.173 4.246 4.120 -0.078 0.000 0.276 68 V C -0.022 175.832 176.094 -0.400 0.000 1.028 68 V CA -0.446 61.502 62.300 -0.586 0.000 0.860 68 V CB 0.878 32.028 31.823 -1.121 0.000 0.990 68 V HN 0.660 nan 8.190 nan 0.000 0.453 69 E N 4.177 124.203 120.200 -0.290 0.000 2.277 69 E HA 0.602 4.905 4.350 -0.078 0.000 0.274 69 E C -1.385 175.038 176.600 -0.295 0.000 1.022 69 E CA -0.348 55.975 56.400 -0.127 0.000 0.853 69 E CB 1.634 31.304 29.700 -0.050 0.000 1.086 69 E HN 0.484 nan 8.360 nan 0.000 0.397 70 F N 0.545 120.511 119.950 0.028 0.000 2.561 70 F HA 0.165 4.645 4.527 -0.078 0.000 0.321 70 F C 0.186 176.026 175.800 0.067 0.000 1.065 70 F CA -1.153 56.878 58.000 0.052 0.000 0.934 70 F CB 1.371 40.395 39.000 0.039 0.000 1.215 70 F HN 0.298 nan 8.300 nan 0.000 0.471 71 D N 1.820 122.362 120.400 0.237 0.000 2.358 71 D HA 0.082 4.675 4.640 -0.078 0.000 0.258 71 D C -0.164 176.256 176.300 0.200 0.000 1.223 71 D CA 0.025 54.129 54.000 0.173 0.000 0.886 71 D CB 0.552 41.427 40.800 0.126 0.000 1.120 71 D HN 0.562 nan 8.370 nan 0.000 0.482 72 D N 1.000 121.527 120.400 0.212 0.000 2.696 72 D HA -0.018 4.575 4.640 -0.078 0.000 0.269 72 D C 0.780 177.221 176.300 0.236 0.000 1.319 72 D CA -0.284 53.858 54.000 0.237 0.000 0.826 72 D CB -0.347 40.692 40.800 0.398 0.000 1.086 72 D HN 0.197 nan 8.370 nan 0.000 0.481 73 S N -0.816 114.982 115.700 0.165 0.000 2.461 73 S HA 0.001 4.424 4.470 -0.078 0.000 0.228 73 S C 0.824 175.489 174.600 0.107 0.000 1.005 73 S CA 0.308 58.592 58.200 0.140 0.000 0.942 73 S CB -0.052 63.208 63.200 0.100 0.000 0.776 73 S HN 0.321 nan 8.310 nan 0.000 0.514 74 Q N 0.052 119.900 119.800 0.081 0.000 2.605 74 Q HA 0.382 4.675 4.340 -0.078 0.000 0.296 74 Q C -1.806 174.204 176.000 0.017 0.000 1.056 74 Q CA -0.995 54.834 55.803 0.043 0.000 0.778 74 Q CB 0.938 29.700 28.738 0.040 0.000 1.497 74 Q HN 0.018 nan 8.270 nan 0.000 0.443 75 D N 1.604 121.999 120.400 -0.009 0.000 2.545 75 D HA 0.062 4.655 4.640 -0.078 0.000 0.227 75 D C 0.209 176.515 176.300 0.010 0.000 1.150 75 D CA 0.460 54.445 54.000 -0.026 0.000 1.046 75 D CB 0.331 41.106 40.800 -0.040 0.000 1.098 75 D HN 0.280 nan 8.370 nan 0.000 0.502 76 K N 0.116 120.534 120.400 0.031 0.000 2.276 76 K HA 0.242 4.514 4.320 -0.078 0.000 0.198 76 K C 0.511 177.155 176.600 0.073 0.000 1.052 76 K CA 0.219 56.538 56.287 0.054 0.000 0.984 76 K CB 0.915 33.459 32.500 0.073 0.000 0.836 76 K HN 0.146 nan 8.250 nan 0.000 0.490 77 A N 1.854 124.713 122.820 0.066 0.000 2.411 77 A HA 0.483 4.756 4.320 -0.078 0.000 0.285 77 A C -0.534 177.151 177.584 0.170 0.000 1.129 77 A CA -0.702 51.409 52.037 0.124 0.000 0.736 77 A CB 0.853 19.791 19.000 -0.103 0.000 1.186 77 A HN -0.010 nan 8.150 nan 0.000 0.445 78 V N 0.208 120.254 119.914 0.219 0.000 3.074 78 V HA 0.940 5.013 4.120 -0.078 0.000 0.314 78 V C -1.103 175.040 176.094 0.081 0.000 1.117 78 V CA -1.050 61.339 62.300 0.147 0.000 1.014 78 V CB 1.800 33.639 31.823 0.026 0.000 1.057 78 V HN 1.025 nan 8.190 nan 0.000 0.438 79 L N 2.761 123.975 121.223 -0.015 0.000 2.385 79 L HA 0.897 5.189 4.340 -0.078 0.000 0.273 79 L C -0.443 176.340 176.870 -0.147 0.000 0.990 79 L CA -0.186 54.525 54.840 -0.215 0.000 0.821 79 L CB 1.552 43.274 42.059 -0.561 0.000 1.279 79 L HN 1.127 nan 8.230 nan 0.000 0.412 80 K N 3.072 123.375 120.400 -0.162 0.000 2.507 80 K HA 0.889 5.162 4.320 -0.078 0.000 0.284 80 K C -0.237 176.284 176.600 -0.132 0.000 1.038 80 K CA -0.434 55.791 56.287 -0.103 0.000 0.903 80 K CB 1.059 33.527 32.500 -0.053 0.000 1.531 80 K HN 1.093 nan 8.250 nan 0.000 0.430 81 G N -0.688 108.057 108.800 -0.090 0.000 2.681 81 G HA2 0.208 4.121 3.960 -0.078 0.000 0.220 81 G HA3 0.208 4.121 3.960 -0.078 0.000 0.220 81 G C 0.531 175.369 174.900 -0.104 0.000 1.353 81 G CA 0.607 45.661 45.100 -0.077 0.000 0.872 81 G HN 1.786 nan 8.290 nan 0.000 0.557 82 G N -0.829 107.942 108.800 -0.049 0.000 2.583 82 G HA2 -0.032 3.881 3.960 -0.078 0.000 0.292 82 G HA3 -0.032 3.881 3.960 -0.078 0.000 0.292 82 G C -0.471 174.431 174.900 0.005 0.000 1.203 82 G CA 1.531 46.616 45.100 -0.025 0.000 0.987 82 G HN 1.642 nan 8.290 nan 0.000 0.554 83 P HA 0.314 nan 4.420 nan 0.000 0.262 83 P C 0.532 177.799 177.300 -0.055 0.000 1.304 83 P CA 0.084 63.176 63.100 -0.013 0.000 0.859 83 P CB -0.002 31.703 31.700 0.008 0.000 1.310 84 L N 0.217 121.378 121.223 -0.103 0.000 2.379 84 L HA 0.487 4.780 4.340 -0.078 0.000 0.269 84 L C 0.181 177.067 176.870 0.027 0.000 1.084 84 L CA -0.387 54.409 54.840 -0.074 0.000 0.802 84 L CB 0.618 42.553 42.059 -0.207 0.000 1.175 84 L HN -0.185 nan 8.230 nan 0.000 0.448 85 D N 0.887 121.357 120.400 0.118 0.000 2.696 85 D HA 0.613 5.206 4.640 -0.078 0.000 0.251 85 D C -0.175 176.182 176.300 0.096 0.000 1.188 85 D CA 0.483 54.529 54.000 0.078 0.000 0.876 85 D CB 1.563 42.394 40.800 0.052 0.000 1.334 85 D HN 0.816 nan 8.370 nan 0.000 0.540 86 G N 1.818 110.637 108.800 0.032 0.000 2.655 86 G HA2 -0.014 3.899 3.960 -0.078 0.000 0.680 86 G HA3 -0.014 3.899 3.960 -0.078 0.000 0.680 86 G C -0.569 174.327 174.900 -0.006 0.000 1.302 86 G CA -0.527 44.546 45.100 -0.045 0.000 0.872 86 G HN 0.549 nan 8.290 nan 0.000 0.540 87 T N 0.675 115.157 114.554 -0.121 0.000 2.829 87 T HA 0.621 4.924 4.350 -0.078 0.000 0.282 87 T C -0.958 173.613 174.700 -0.215 0.000 0.990 87 T CA 0.085 62.132 62.100 -0.087 0.000 1.028 87 T CB 1.180 69.979 68.868 -0.115 0.000 0.951 87 T HN 0.485 nan 8.240 nan 0.000 0.460 88 Y N 1.673 121.859 120.300 -0.190 0.000 2.328 88 Y HA 0.441 4.943 4.550 -0.080 0.000 0.336 88 Y C 0.777 176.567 175.900 -0.184 0.000 0.960 88 Y CA -1.008 56.968 58.100 -0.206 0.000 1.134 88 Y CB 1.185 39.558 38.460 -0.146 0.000 1.166 88 Y HN 0.353 nan 8.280 nan 0.000 0.464 89 R N 2.718 123.019 120.500 -0.332 0.000 2.297 89 R HA 0.361 4.654 4.340 -0.078 0.000 0.308 89 R C -0.874 175.344 176.300 -0.136 0.000 1.029 89 R CA -1.066 54.857 56.100 -0.294 0.000 0.929 89 R CB 1.087 31.031 30.300 -0.593 0.000 1.046 89 R HN 0.537 nan 8.270 nan 0.000 0.461 90 L N 4.323 125.496 121.223 -0.084 0.000 2.410 90 L HA 0.118 4.411 4.340 -0.078 0.000 0.273 90 L C 0.465 177.262 176.870 -0.122 0.000 1.152 90 L CA 0.811 55.421 54.840 -0.382 0.000 0.855 90 L CB 0.593 42.276 42.059 -0.627 0.000 1.129 90 L HN 0.811 nan 8.230 nan 0.000 0.463 91 I N 2.291 122.864 120.570 0.006 0.000 4.124 91 I HA 0.207 4.330 4.170 -0.078 0.000 0.311 91 I C -0.475 175.807 176.117 0.275 0.000 1.259 91 I CA 0.042 61.482 61.300 0.233 0.000 1.315 91 I CB 0.297 38.513 38.000 0.361 0.000 1.223 91 I HN 0.903 nan 8.210 nan 0.000 0.441 92 Q N 0.642 120.564 119.800 0.204 0.000 2.702 92 Q HA 0.387 4.680 4.340 -0.078 0.000 0.289 92 Q C -1.350 174.803 176.000 0.256 0.000 0.923 92 Q CA -0.786 55.179 55.803 0.271 0.000 0.787 92 Q CB 1.351 30.199 28.738 0.184 0.000 1.476 92 Q HN 0.152 nan 8.270 nan 0.000 0.402 93 F N -1.055 119.013 119.950 0.197 0.000 2.599 93 F HA 0.935 5.419 4.527 -0.070 0.000 0.311 93 F C -1.041 174.752 175.800 -0.012 0.000 1.076 93 F CA -0.565 57.439 58.000 0.006 0.000 0.937 93 F CB 1.979 40.942 39.000 -0.062 0.000 1.282 93 F HN 0.903 nan 8.300 nan 0.000 0.460 94 H N -0.383 118.759 119.070 0.119 0.000 2.948 94 H HA 0.627 5.139 4.556 -0.073 0.000 0.315 94 H C -2.302 172.830 175.328 -0.326 0.000 1.360 94 H CA -1.103 54.873 56.048 -0.119 0.000 1.125 94 H CB 1.702 31.404 29.762 -0.101 0.000 1.844 94 H HN 0.649 nan 8.280 nan 0.000 0.529 95 F N -0.181 119.689 119.950 -0.132 0.000 2.611 95 F HA 0.513 4.989 4.527 -0.085 0.000 0.324 95 F C 0.191 175.995 175.800 0.007 0.000 1.061 95 F CA -0.653 57.362 58.000 0.027 0.000 0.954 95 F CB 1.784 40.899 39.000 0.191 0.000 1.301 95 F HN 0.420 nan 8.300 nan 0.000 0.482 96 H N -0.037 119.333 119.070 0.499 0.000 2.679 96 H HA 0.369 4.881 4.556 -0.073 0.000 0.360 96 H C -1.513 174.113 175.328 0.497 0.000 1.105 96 H CA -0.896 55.313 56.048 0.269 0.000 1.196 96 H CB 2.204 32.089 29.762 0.204 0.000 1.636 96 H HN 0.820 nan 8.280 nan 0.000 0.531 97 W N 1.545 123.085 121.300 0.400 0.000 3.018 97 W HA 0.692 5.295 4.660 -0.094 0.000 0.352 97 W C -0.895 175.838 176.519 0.356 0.000 1.230 97 W CA -1.294 56.258 57.345 0.345 0.000 1.162 97 W CB 0.569 30.266 29.460 0.395 0.000 1.483 97 W HN 0.702 nan 8.180 nan 0.000 0.584 98 G N -0.310 108.762 108.800 0.453 0.000 2.735 98 G HA2 0.436 4.349 3.960 -0.078 0.000 0.301 98 G HA3 0.436 4.349 3.960 -0.078 0.000 0.301 98 G C 0.157 175.281 174.900 0.373 0.000 1.279 98 G CA -0.458 44.874 45.100 0.386 0.000 1.019 98 G HN 0.934 nan 8.290 nan 0.000 0.497 99 S N -1.446 114.436 115.700 0.303 0.000 2.527 99 S HA 0.283 4.706 4.470 -0.078 0.000 0.222 99 S C 0.618 175.325 174.600 0.180 0.000 0.985 99 S CA 0.157 58.498 58.200 0.235 0.000 0.921 99 S CB -0.316 63.003 63.200 0.198 0.000 0.772 99 S HN 0.309 nan 8.310 nan 0.000 0.529 100 L N 0.528 121.851 121.223 0.166 0.000 2.415 100 L HA 0.451 4.744 4.340 -0.078 0.000 0.256 100 L C -0.116 176.810 176.870 0.094 0.000 1.010 100 L CA -0.895 54.011 54.840 0.110 0.000 0.826 100 L CB 1.667 43.779 42.059 0.089 0.000 1.405 100 L HN -0.195 nan 8.230 nan 0.000 0.410 101 D N 1.335 121.772 120.400 0.062 0.000 2.221 101 D HA -0.106 4.487 4.640 -0.078 0.000 0.204 101 D C 1.674 177.988 176.300 0.022 0.000 0.982 101 D CA 1.466 55.494 54.000 0.047 0.000 0.857 101 D CB 0.074 40.890 40.800 0.027 0.000 0.934 101 D HN 0.813 nan 8.370 nan 0.000 0.475 102 G N 0.078 108.880 108.800 0.004 0.000 3.124 102 G HA2 0.007 3.920 3.960 -0.078 0.000 0.212 102 G HA3 0.007 3.920 3.960 -0.078 0.000 0.212 102 G C 0.362 175.216 174.900 -0.077 0.000 1.181 102 G CA -0.049 45.027 45.100 -0.041 0.000 0.803 102 G HN 0.361 nan 8.290 nan 0.000 0.529 103 Q N -3.284 116.477 119.800 -0.066 0.000 2.522 103 Q HA 0.593 4.886 4.340 -0.078 0.000 0.285 103 Q C 0.037 175.921 176.000 -0.193 0.000 0.982 103 Q CA -0.509 55.170 55.803 -0.206 0.000 0.805 103 Q CB 1.456 30.100 28.738 -0.158 0.000 1.457 103 Q HN 0.365 nan 8.270 nan 0.000 0.394 104 G N 0.676 109.169 108.800 -0.512 0.000 3.505 104 G HA2 -0.146 3.767 3.960 -0.078 0.000 0.210 104 G HA3 -0.146 3.767 3.960 -0.078 0.000 0.210 104 G C 0.057 174.863 174.900 -0.156 0.000 1.047 104 G CA 0.099 45.045 45.100 -0.256 0.000 0.884 104 G HN 1.123 nan 8.290 nan 0.000 0.434 105 S N 0.522 116.171 115.700 -0.084 0.000 2.593 105 S HA 0.574 4.997 4.470 -0.078 0.000 0.269 105 S C 0.813 175.414 174.600 0.000 0.000 1.334 105 S CA 0.621 58.906 58.200 0.142 0.000 1.015 105 S CB 2.009 65.427 63.200 0.364 0.000 0.912 105 S HN 0.370 nan 8.310 nan 0.000 0.541 106 E N 0.512 120.792 120.200 0.134 0.000 2.110 106 E HA 0.045 4.348 4.350 -0.078 0.000 0.193 106 E C -0.143 176.429 176.600 -0.048 0.000 0.950 106 E CA 0.456 56.873 56.400 0.027 0.000 0.840 106 E CB -0.116 29.538 29.700 -0.077 0.000 0.809 106 E HN 0.769 nan 8.360 nan 0.000 0.465 107 H N 0.715 119.873 119.070 0.147 0.000 2.562 107 H HA 0.164 4.673 4.556 -0.079 0.000 0.352 107 H C -0.038 175.411 175.328 0.201 0.000 1.125 107 H CA 0.215 56.344 56.048 0.136 0.000 1.379 107 H CB 1.093 30.965 29.762 0.183 0.000 1.464 107 H HN 0.001 nan 8.280 nan 0.000 0.563 108 T N -0.587 114.056 114.554 0.148 0.000 2.908 108 T HA 0.589 4.892 4.350 -0.078 0.000 0.290 108 T C -0.684 173.970 174.700 -0.075 0.000 1.034 108 T CA -1.030 61.063 62.100 -0.011 0.000 1.010 108 T CB 1.295 70.114 68.868 -0.083 0.000 1.068 108 T HN 0.262 nan 8.240 nan 0.000 0.481 109 V N 2.408 122.229 119.914 -0.156 0.000 2.334 109 V HA 0.346 4.419 4.120 -0.078 0.000 0.281 109 V C -0.397 175.607 176.094 -0.150 0.000 1.016 109 V CA -0.647 61.547 62.300 -0.178 0.000 0.832 109 V CB 0.580 32.344 31.823 -0.097 0.000 0.999 109 V HN 1.095 nan 8.190 nan 0.000 0.439 110 D N 4.637 124.952 120.400 -0.143 0.000 2.708 110 D HA -0.178 4.415 4.640 -0.078 0.000 0.236 110 D C 1.042 177.286 176.300 -0.093 0.000 1.146 110 D CA 0.968 54.910 54.000 -0.096 0.000 0.662 110 D CB -0.505 40.256 40.800 -0.064 0.000 1.059 110 D HN 0.834 nan 8.370 nan 0.000 0.428 111 K N -2.847 117.489 120.400 -0.106 0.000 3.553 111 K HA -0.265 4.008 4.320 -0.078 0.000 0.303 111 K C 0.554 177.073 176.600 -0.136 0.000 1.327 111 K CA 1.375 57.601 56.287 -0.101 0.000 0.983 111 K CB -1.446 31.009 32.500 -0.075 0.000 1.275 111 K HN 0.588 nan 8.250 nan 0.000 0.453 112 K N 2.493 122.785 120.400 -0.179 0.000 2.339 112 K HA 0.145 4.418 4.320 -0.078 0.000 0.286 112 K C -0.366 176.038 176.600 -0.327 0.000 1.050 112 K CA 0.022 56.147 56.287 -0.271 0.000 0.956 112 K CB 0.569 32.864 32.500 -0.343 0.000 0.990 112 K HN -0.016 nan 8.250 nan 0.000 0.475 113 K N 3.317 123.527 120.400 -0.317 0.000 2.123 113 K HA 0.224 4.497 4.320 -0.078 0.000 0.259 113 K C -0.894 175.506 176.600 -0.333 0.000 0.960 113 K CA -0.686 55.438 56.287 -0.272 0.000 0.872 113 K CB 1.006 33.344 32.500 -0.269 0.000 1.079 113 K HN 0.409 nan 8.250 nan 0.000 0.440 114 Y N -0.448 119.752 120.300 -0.168 0.000 2.545 114 Y HA 0.235 4.738 4.550 -0.079 0.000 0.324 114 Y C 1.284 177.176 175.900 -0.013 0.000 1.220 114 Y CA -0.349 57.705 58.100 -0.077 0.000 1.290 114 Y CB 1.307 39.754 38.460 -0.022 0.000 1.355 114 Y HN 0.741 nan 8.280 nan 0.000 0.516 115 A N 0.770 123.725 122.820 0.225 0.000 2.015 115 A HA 0.370 4.643 4.320 -0.078 0.000 0.219 115 A C 0.717 178.451 177.584 0.249 0.000 1.163 115 A CA 1.627 53.766 52.037 0.169 0.000 0.646 115 A CB -0.531 18.548 19.000 0.131 0.000 0.806 115 A HN 0.751 nan 8.150 nan 0.000 0.448 116 A N -1.729 121.285 122.820 0.323 0.000 2.566 116 A HA 0.655 4.928 4.320 -0.078 0.000 0.290 116 A C -1.047 176.798 177.584 0.435 0.000 1.071 116 A CA -0.210 52.082 52.037 0.425 0.000 0.658 116 A CB 0.693 19.992 19.000 0.497 0.000 1.285 116 A HN 0.227 nan 8.150 nan 0.000 0.427 117 E N 0.052 120.523 120.200 0.452 0.000 2.290 117 E HA 0.513 4.816 4.350 -0.078 0.000 0.274 117 E C -1.984 174.712 176.600 0.160 0.000 0.889 117 E CA -0.649 55.932 56.400 0.302 0.000 0.760 117 E CB 1.752 31.619 29.700 0.278 0.000 1.206 117 E HN 0.797 nan 8.360 nan 0.000 0.419 118 L N 4.596 125.832 121.223 0.022 0.000 2.289 118 L HA 0.427 4.720 4.340 -0.078 0.000 0.285 118 L C -1.453 175.352 176.870 -0.108 0.000 1.049 118 L CA -0.054 54.607 54.840 -0.298 0.000 0.804 118 L CB 0.961 42.811 42.059 -0.348 0.000 1.195 118 L HN 0.631 nan 8.230 nan 0.000 0.428 119 H N 5.616 124.502 119.070 -0.306 0.000 2.587 119 H HA 0.457 4.965 4.556 -0.080 0.000 0.325 119 H C -1.055 174.118 175.328 -0.258 0.000 1.012 119 H CA -0.828 55.084 56.048 -0.227 0.000 1.213 119 H CB 1.420 31.005 29.762 -0.295 0.000 1.431 119 H HN 0.491 nan 8.280 nan 0.000 0.492 120 L N 4.753 125.987 121.223 0.019 0.000 2.272 120 L HA 0.228 4.521 4.340 -0.078 0.000 0.284 120 L C -0.424 176.446 176.870 0.000 0.000 1.045 120 L CA -0.654 54.196 54.840 0.017 0.000 0.842 120 L CB 1.088 43.197 42.059 0.082 0.000 1.224 120 L HN 0.389 nan 8.230 nan 0.000 0.430 121 V N 2.816 122.697 119.914 -0.055 0.000 2.432 121 V HA 0.269 4.341 4.120 -0.078 0.000 0.271 121 V C -0.304 175.703 176.094 -0.146 0.000 1.046 121 V CA -0.483 61.809 62.300 -0.014 0.000 0.945 121 V CB 0.389 32.279 31.823 0.113 0.000 0.992 121 V HN 0.605 nan 8.190 nan 0.000 0.471 122 H N 3.501 122.615 119.070 0.072 0.000 2.747 122 H HA 0.680 5.191 4.556 -0.076 0.000 0.371 122 H C -0.653 174.854 175.328 0.299 0.000 1.161 122 H CA -0.709 55.419 56.048 0.134 0.000 1.167 122 H CB 1.657 31.464 29.762 0.075 0.000 1.732 122 H HN 0.789 nan 8.280 nan 0.000 0.544 123 W N 0.937 122.409 121.300 0.287 0.000 2.844 123 W HA 0.435 5.048 4.660 -0.078 0.000 0.340 123 W C -0.849 175.667 176.519 -0.005 0.000 1.093 123 W CA -0.899 56.561 57.345 0.193 0.000 1.212 123 W CB 1.076 30.596 29.460 0.101 0.000 1.422 123 W HN 0.442 nan 8.180 nan 0.000 0.515 124 N N 3.154 121.826 118.700 -0.047 0.000 2.416 124 N HA 0.008 4.701 4.740 -0.078 0.000 0.265 124 N C 0.673 176.031 175.510 -0.253 0.000 1.195 124 N CA 0.552 53.239 53.050 -0.606 0.000 0.943 124 N CB 0.880 39.111 38.487 -0.427 0.000 1.115 124 N HN 0.536 nan 8.380 nan 0.000 0.481 128 Y N 1.298 121.648 120.300 0.084 0.000 2.529 128 Y HA 0.297 4.800 4.550 -0.079 0.000 0.290 128 Y C 1.706 177.683 175.900 0.128 0.000 1.177 128 Y CA 0.911 59.072 58.100 0.101 0.000 1.305 128 Y CB 0.562 39.076 38.460 0.090 0.000 1.047 128 Y HN 0.495 nan 8.280 nan 0.000 0.522 129 G N 0.682 109.655 108.800 0.288 0.000 2.779 129 G HA2 -0.371 3.542 3.960 -0.078 0.000 0.230 129 G HA3 -0.371 3.542 3.960 -0.078 0.000 0.230 129 G C -0.053 174.971 174.900 0.206 0.000 1.243 129 G CA 0.722 45.965 45.100 0.238 0.000 0.769 129 G HN 0.546 nan 8.290 nan 0.000 0.516 130 D N -1.777 118.604 120.400 -0.031 0.000 2.602 130 D HA 0.569 5.162 4.640 -0.078 0.000 0.236 130 D C 1.253 177.080 176.300 -0.788 0.000 1.209 130 D CA 0.268 53.971 54.000 -0.495 0.000 0.831 130 D CB 1.307 41.955 40.800 -0.254 0.000 1.478 130 D HN 1.097 nan 8.370 nan 0.000 0.438 131 V N 0.255 119.440 119.914 -1.215 0.000 2.324 131 V HA -0.097 3.976 4.120 -0.078 0.000 0.250 131 V C 2.006 177.860 176.094 -0.399 0.000 1.060 131 V CA 2.242 63.976 62.300 -0.944 0.000 1.042 131 V CB -1.406 29.947 31.823 -0.783 0.000 0.650 131 V HN 0.760 nan 8.190 nan 0.000 0.450 132 G N -0.065 108.555 108.800 -0.299 0.000 2.450 132 G HA2 -0.199 3.714 3.960 -0.078 0.000 0.220 132 G HA3 -0.199 3.714 3.960 -0.078 0.000 0.220 132 G C 1.618 176.439 174.900 -0.131 0.000 1.130 132 G CA 0.966 45.964 45.100 -0.169 0.000 0.760 132 G HN 0.509 nan 8.290 nan 0.000 0.557 133 K N 0.872 121.197 120.400 -0.124 0.000 2.076 133 K HA 0.196 4.469 4.320 -0.078 0.000 0.204 133 K C 2.866 179.382 176.600 -0.141 0.000 1.051 133 K CA 0.990 57.229 56.287 -0.081 0.000 0.949 133 K CB -0.906 31.602 32.500 0.013 0.000 0.726 133 K HN 0.228 nan 8.250 nan 0.000 0.443 134 A N 1.638 124.415 122.820 -0.071 0.000 1.986 134 A HA -0.139 4.134 4.320 -0.078 0.000 0.220 134 A C 2.101 179.612 177.584 -0.121 0.000 1.171 134 A CA 1.960 53.969 52.037 -0.048 0.000 0.640 134 A CB -0.840 18.308 19.000 0.247 0.000 0.811 134 A HN 0.171 nan 8.150 nan 0.000 0.451 135 V N -3.071 116.785 119.914 -0.097 0.000 3.592 135 V HA 0.010 4.083 4.120 -0.078 0.000 0.272 135 V C 1.141 177.178 176.094 -0.095 0.000 1.228 135 V CA 1.510 63.765 62.300 -0.076 0.000 1.173 135 V CB -0.887 30.901 31.823 -0.059 0.000 0.873 135 V HN 0.609 nan 8.190 nan 0.000 0.476 136 Q N -0.272 119.437 119.800 -0.152 0.000 2.217 136 Q HA 0.296 4.589 4.340 -0.078 0.000 0.217 136 Q C -0.088 175.799 176.000 -0.187 0.000 0.844 136 Q CA -0.069 55.650 55.803 -0.140 0.000 0.957 136 Q CB 0.673 29.334 28.738 -0.127 0.000 1.127 136 Q HN 0.628 nan 8.270 nan 0.000 0.503 137 Q N -0.313 119.327 119.800 -0.268 0.000 2.342 137 Q HA 0.255 4.548 4.340 -0.078 0.000 0.267 137 Q C -2.131 173.804 176.000 -0.109 0.000 1.038 137 Q CA -2.230 53.402 55.803 -0.284 0.000 0.832 137 Q CB 1.349 29.649 28.738 -0.729 0.000 1.323 137 Q HN -0.130 nan 8.270 nan 0.000 0.448 138 P HA -0.144 nan 4.420 nan 0.000 0.219 138 P C 0.097 177.433 177.300 0.061 0.000 1.146 138 P CA 1.387 64.501 63.100 0.023 0.000 0.808 138 P CB 0.323 32.046 31.700 0.038 0.000 0.779 139 D N -2.370 118.093 120.400 0.106 0.000 2.788 139 D HA 0.152 4.745 4.640 -0.078 0.000 0.289 139 D C 1.436 177.917 176.300 0.303 0.000 1.340 139 D CA -0.429 53.690 54.000 0.198 0.000 0.831 139 D CB -0.879 40.059 40.800 0.231 0.000 1.103 139 D HN 0.010 nan 8.370 nan 0.000 0.476 140 G N 0.149 109.057 108.800 0.180 0.000 2.464 140 G HA2 0.150 4.063 3.960 -0.078 0.000 0.217 140 G HA3 0.150 4.063 3.960 -0.078 0.000 0.217 140 G C 0.612 175.710 174.900 0.330 0.000 1.138 140 G CA 0.335 45.561 45.100 0.209 0.000 0.793 140 G HN 0.299 nan 8.290 nan 0.000 0.539 141 L N -0.718 120.675 121.223 0.284 0.000 2.309 141 L HA 0.772 5.065 4.340 -0.078 0.000 0.261 141 L C -0.732 176.200 176.870 0.103 0.000 1.021 141 L CA -1.211 53.790 54.840 0.268 0.000 0.823 141 L CB 2.520 44.637 42.059 0.098 0.000 1.366 141 L HN -0.003 nan 8.230 nan 0.000 0.423 142 A N 1.456 124.263 122.820 -0.021 0.000 2.414 142 A HA 0.723 4.996 4.320 -0.078 0.000 0.286 142 A C -1.309 176.122 177.584 -0.254 0.000 1.073 142 A CA -0.403 51.423 52.037 -0.353 0.000 0.727 142 A CB 1.514 20.047 19.000 -0.779 0.000 1.215 142 A HN 0.309 nan 8.150 nan 0.000 0.430 143 V N 3.045 122.656 119.914 -0.505 0.000 2.417 143 V HA 0.452 4.525 4.120 -0.078 0.000 0.291 143 V C -0.550 175.338 176.094 -0.343 0.000 1.024 143 V CA -0.570 61.439 62.300 -0.485 0.000 0.861 143 V CB 1.482 32.664 31.823 -1.070 0.000 0.985 143 V HN 0.801 nan 8.190 nan 0.000 0.436 144 L N 5.075 126.241 121.223 -0.094 0.000 2.255 144 L HA 0.770 5.063 4.340 -0.078 0.000 0.289 144 L C 0.598 177.509 176.870 0.068 0.000 1.046 144 L CA 0.322 55.141 54.840 -0.035 0.000 0.816 144 L CB 0.707 42.760 42.059 -0.010 0.000 1.197 144 L HN 0.726 nan 8.230 nan 0.000 0.427 145 G N 6.184 115.068 108.800 0.140 0.000 2.348 145 G HA2 0.625 4.538 3.960 -0.078 0.000 0.312 145 G HA3 0.625 4.538 3.960 -0.078 0.000 0.312 145 G C -0.822 174.030 174.900 -0.080 0.000 1.126 145 G CA -0.401 44.807 45.100 0.180 0.000 0.865 145 G HN 0.590 nan 8.290 nan 0.000 0.474 146 I N 1.151 121.644 120.570 -0.129 0.000 2.569 146 I HA 0.318 4.440 4.170 -0.078 0.000 0.290 146 I C -0.915 175.076 176.117 -0.210 0.000 1.088 146 I CA -0.677 60.510 61.300 -0.189 0.000 1.047 146 I CB 2.298 40.263 38.000 -0.059 0.000 1.237 146 I HN 0.247 nan 8.210 nan 0.000 0.421 147 F N 5.683 125.599 119.950 -0.058 0.000 2.375 147 F HA 0.464 4.944 4.527 -0.079 0.000 0.333 147 F C -0.132 175.592 175.800 -0.127 0.000 1.104 147 F CA -0.491 57.380 58.000 -0.214 0.000 1.149 147 F CB 0.767 39.283 39.000 -0.806 0.000 1.190 147 F HN 0.121 nan 8.300 nan 0.000 0.533 148 L N 3.034 124.377 121.223 0.201 0.000 2.356 148 L HA 0.447 4.740 4.340 -0.078 0.000 0.277 148 L C -0.349 176.651 176.870 0.218 0.000 0.996 148 L CA -0.491 54.463 54.840 0.190 0.000 0.822 148 L CB 1.713 43.913 42.059 0.235 0.000 1.256 148 L HN 0.528 nan 8.230 nan 0.000 0.413 149 K N 2.199 122.713 120.400 0.191 0.000 2.259 149 K HA 0.707 4.980 4.320 -0.078 0.000 0.249 149 K C -1.231 175.437 176.600 0.114 0.000 0.942 149 K CA -0.727 55.696 56.287 0.226 0.000 0.816 149 K CB 1.970 34.639 32.500 0.281 0.000 1.155 149 K HN 0.299 nan 8.250 nan 0.000 0.428 150 V N 3.582 123.545 119.914 0.082 0.000 2.455 150 V HA 0.425 4.497 4.120 -0.078 0.000 0.273 150 V C 0.744 176.856 176.094 0.030 0.000 1.045 150 V CA 0.687 63.007 62.300 0.034 0.000 0.976 150 V CB 0.459 32.291 31.823 0.016 0.000 0.993 150 V HN 1.082 nan 8.190 nan 0.000 0.475 151 G N 3.879 112.691 108.800 0.019 0.000 3.349 151 G HA2 0.315 4.228 3.960 -0.078 0.000 0.155 151 G HA3 0.315 4.228 3.960 -0.078 0.000 0.155 151 G C -0.093 174.812 174.900 0.009 0.000 1.219 151 G CA 0.349 45.459 45.100 0.018 0.000 1.356 151 G HN 0.782 nan 8.290 nan 0.000 0.687 152 S N 0.375 116.082 115.700 0.013 0.000 2.632 152 S HA 0.714 5.137 4.470 -0.078 0.000 0.271 152 S C 0.468 175.073 174.600 0.008 0.000 1.260 152 S CA 0.392 58.597 58.200 0.009 0.000 1.010 152 S CB 1.446 64.654 63.200 0.013 0.000 0.965 152 S HN 1.682 nan 8.310 nan 0.000 0.534 153 A N 1.049 123.871 122.820 0.005 0.000 2.445 153 A HA 0.481 4.754 4.320 -0.078 0.000 0.242 153 A C 0.220 177.817 177.584 0.023 0.000 1.075 153 A CA -0.367 51.673 52.037 0.005 0.000 0.777 153 A CB -0.088 18.915 19.000 0.004 0.000 1.013 153 A HN 0.764 nan 8.150 nan 0.000 0.493 154 K N 2.925 123.345 120.400 0.034 0.000 2.334 154 K HA 0.456 4.728 4.320 -0.078 0.000 0.265 154 K C -2.272 174.373 176.600 0.076 0.000 1.039 154 K CA -2.215 54.108 56.287 0.059 0.000 0.920 154 K CB 1.059 33.608 32.500 0.082 0.000 1.160 154 K HN 0.289 nan 8.250 nan 0.000 0.451 155 P HA -0.200 nan 4.420 nan 0.000 0.216 155 P C 0.872 178.240 177.300 0.113 0.000 1.167 155 P CA 1.669 64.813 63.100 0.072 0.000 0.914 155 P CB 0.147 31.878 31.700 0.052 0.000 0.793 156 G N -1.236 107.637 108.800 0.121 0.000 2.653 156 G HA2 -0.190 3.723 3.960 -0.078 0.000 0.212 156 G HA3 -0.190 3.723 3.960 -0.078 0.000 0.212 156 G C 1.275 176.381 174.900 0.342 0.000 1.138 156 G CA 0.228 45.433 45.100 0.176 0.000 0.782 156 G HN 0.245 nan 8.290 nan 0.000 0.535 157 L N -0.791 120.603 121.223 0.285 0.000 2.463 157 L HA 0.325 4.618 4.340 -0.078 0.000 0.219 157 L C 2.494 179.525 176.870 0.267 0.000 1.088 157 L CA 0.880 55.916 54.840 0.327 0.000 0.849 157 L CB 0.080 42.273 42.059 0.225 0.000 1.012 157 L HN 0.137 nan 8.230 nan 0.000 0.468 158 Q N 0.504 120.425 119.800 0.202 0.000 2.152 158 Q HA -0.285 4.008 4.340 -0.078 0.000 0.206 158 Q C 2.217 178.328 176.000 0.185 0.000 0.985 158 Q CA 2.050 57.942 55.803 0.148 0.000 0.863 158 Q CB -0.191 28.610 28.738 0.106 0.000 0.904 158 Q HN 0.487 nan 8.270 nan 0.000 0.422 159 K N -1.148 119.427 120.400 0.292 0.000 2.063 159 K HA -0.136 4.137 4.320 -0.078 0.000 0.208 159 K C 1.780 178.591 176.600 0.353 0.000 1.048 159 K CA 1.455 57.952 56.287 0.351 0.000 0.928 159 K CB -0.049 32.771 32.500 0.533 0.000 0.713 159 K HN 0.120 nan 8.250 nan 0.000 0.442 160 V N 0.147 120.232 119.914 0.285 0.000 2.270 160 V HA -0.231 3.842 4.120 -0.078 0.000 0.245 160 V C 2.238 178.283 176.094 -0.082 0.000 1.043 160 V CA 1.625 63.933 62.300 0.013 0.000 1.014 160 V CB -0.316 31.558 31.823 0.084 0.000 0.645 160 V HN 0.145 nan 8.190 nan 0.000 0.447 161 V N 0.507 120.431 119.914 0.016 0.000 2.324 161 V HA -0.312 3.761 4.120 -0.078 0.000 0.250 161 V C 2.314 178.371 176.094 -0.061 0.000 1.060 161 V CA 2.347 64.632 62.300 -0.026 0.000 1.042 161 V CB -0.773 31.058 31.823 0.014 0.000 0.650 161 V HN 0.589 nan 8.190 nan 0.000 0.450 162 D N -0.568 119.829 120.400 -0.005 0.000 2.144 162 D HA -0.133 4.460 4.640 -0.078 0.000 0.199 162 D C 2.019 178.299 176.300 -0.033 0.000 0.984 162 D CA 1.347 55.346 54.000 -0.003 0.000 0.834 162 D CB -0.251 40.575 40.800 0.044 0.000 0.955 162 D HN 0.382 nan 8.370 nan 0.000 0.465 163 V N 0.829 120.715 119.914 -0.046 0.000 3.129 163 V HA -0.059 4.014 4.120 -0.078 0.000 0.259 163 V C 2.217 178.193 176.094 -0.197 0.000 1.116 163 V CA 0.433 62.682 62.300 -0.084 0.000 1.127 163 V CB -0.247 31.562 31.823 -0.023 0.000 0.742 163 V HN 0.154 nan 8.190 nan 0.000 0.474 164 L N -0.294 120.757 121.223 -0.287 0.000 2.081 164 L HA -0.225 4.068 4.340 -0.078 0.000 0.212 164 L C 2.321 179.054 176.870 -0.229 0.000 1.080 164 L CA 1.907 56.526 54.840 -0.368 0.000 0.754 164 L CB -0.861 40.935 42.059 -0.438 0.000 0.893 164 L HN 0.332 nan 8.230 nan 0.000 0.433 165 D N -0.060 120.248 120.400 -0.153 0.000 2.158 165 D HA -0.163 4.430 4.640 -0.078 0.000 0.197 165 D C 2.329 178.574 176.300 -0.092 0.000 0.995 165 D CA 1.783 55.721 54.000 -0.103 0.000 0.846 165 D CB -0.012 40.746 40.800 -0.071 0.000 0.941 165 D HN 0.409 nan 8.370 nan 0.000 0.456 166 S N -0.097 115.545 115.700 -0.096 0.000 2.522 166 S HA -0.045 4.378 4.470 -0.078 0.000 0.227 166 S C 1.552 176.099 174.600 -0.090 0.000 0.986 166 S CA 0.003 58.156 58.200 -0.078 0.000 0.929 166 S CB -0.423 62.741 63.200 -0.060 0.000 0.769 166 S HN 0.473 nan 8.310 nan 0.000 0.529 167 I N -2.197 118.296 120.570 -0.128 0.000 3.424 167 I HA 0.501 4.624 4.170 -0.078 0.000 0.339 167 I C 1.106 177.155 176.117 -0.114 0.000 1.549 167 I CA -0.754 60.473 61.300 -0.122 0.000 1.049 167 I CB 0.411 38.317 38.000 -0.157 0.000 1.439 167 I HN -0.059 nan 8.210 nan 0.000 0.500 168 K N 1.723 122.067 120.400 -0.094 0.000 2.103 168 K HA -0.087 4.186 4.320 -0.078 0.000 0.207 168 K C 0.774 177.346 176.600 -0.047 0.000 1.048 168 K CA 1.937 58.179 56.287 -0.075 0.000 0.930 168 K CB 0.049 32.514 32.500 -0.058 0.000 0.716 168 K HN 0.718 nan 8.250 nan 0.000 0.444 169 T N -1.623 112.908 114.554 -0.039 0.000 2.950 169 T HA 0.264 4.566 4.350 -0.078 0.000 0.288 169 T C -0.611 174.073 174.700 -0.027 0.000 1.035 169 T CA -1.134 60.952 62.100 -0.024 0.000 1.028 169 T CB 1.884 70.740 68.868 -0.020 0.000 1.109 169 T HN 0.103 nan 8.240 nan 0.000 0.514 170 K N -0.005 120.381 120.400 -0.024 0.000 2.489 170 K HA 0.352 4.624 4.320 -0.078 0.000 0.278 170 K C 1.441 178.010 176.600 -0.051 0.000 1.000 170 K CA 1.239 57.499 56.287 -0.045 0.000 1.012 170 K CB -0.628 31.828 32.500 -0.072 0.000 0.903 170 K HN 1.135 nan 8.250 nan 0.000 0.485 171 G N 2.797 111.565 108.800 -0.053 0.000 2.241 171 G HA2 -0.276 3.637 3.960 -0.078 0.000 0.244 171 G HA3 -0.276 3.637 3.960 -0.078 0.000 0.244 171 G C -0.263 174.612 174.900 -0.041 0.000 0.998 171 G CA 0.228 45.298 45.100 -0.048 0.000 0.621 171 G HN 0.600 nan 8.290 nan 0.000 0.519 172 K N 1.324 121.699 120.400 -0.042 0.000 2.237 172 K HA 0.544 4.817 4.320 -0.078 0.000 0.270 172 K C 0.396 176.966 176.600 -0.049 0.000 1.015 172 K CA 0.615 56.875 56.287 -0.045 0.000 0.949 172 K CB 1.149 33.619 32.500 -0.050 0.000 0.976 172 K HN 0.570 nan 8.250 nan 0.000 0.472 173 S N -0.005 115.666 115.700 -0.048 0.000 2.618 173 S HA 0.841 5.264 4.470 -0.078 0.000 0.277 173 S C -1.384 173.189 174.600 -0.046 0.000 1.138 173 S CA -1.044 57.125 58.200 -0.052 0.000 0.844 173 S CB 2.156 65.333 63.200 -0.039 0.000 1.127 173 S HN 0.664 nan 8.310 nan 0.000 0.474 174 A N 0.866 123.660 122.820 -0.043 0.000 2.574 174 A HA 0.678 4.951 4.320 -0.078 0.000 0.297 174 A C -1.525 176.072 177.584 0.021 0.000 1.062 174 A CA -0.823 51.205 52.037 -0.015 0.000 0.686 174 A CB 0.978 19.966 19.000 -0.020 0.000 1.285 174 A HN 0.776 nan 8.150 nan 0.000 0.403 175 D N 0.578 120.998 120.400 0.034 0.000 2.455 175 D HA 0.299 4.892 4.640 -0.078 0.000 0.241 175 D C -1.085 175.293 176.300 0.131 0.000 1.138 175 D CA 1.288 55.317 54.000 0.049 0.000 0.877 175 D CB 0.552 41.364 40.800 0.019 0.000 1.187 175 D HN 0.348 nan 8.370 nan 0.000 0.451 176 F N 2.036 121.936 119.950 -0.082 0.000 2.794 176 F HA 0.092 4.577 4.527 -0.070 0.000 0.353 176 F C -0.014 175.747 175.800 -0.065 0.000 1.371 176 F CA -0.547 57.402 58.000 -0.085 0.000 1.173 176 F CB 0.432 39.341 39.000 -0.152 0.000 1.693 176 F HN 0.093 nan 8.300 nan 0.000 0.606 177 T N -1.304 113.149 114.554 -0.169 0.000 2.902 177 T HA 0.342 4.645 4.350 -0.078 0.000 0.280 177 T C 0.375 174.969 174.700 -0.176 0.000 0.992 177 T CA -0.295 61.724 62.100 -0.135 0.000 1.015 177 T CB 1.126 69.954 68.868 -0.068 0.000 1.044 177 T HN 0.495 nan 8.240 nan 0.000 0.520 178 N N -1.036 117.618 118.700 -0.078 0.000 2.735 178 N HA -0.180 4.513 4.740 -0.078 0.000 0.248 178 N C -1.156 174.332 175.510 -0.037 0.000 1.083 178 N CA 0.435 53.457 53.050 -0.046 0.000 0.703 178 N CB -1.750 36.704 38.487 -0.055 0.000 1.005 178 N HN 0.637 nan 8.380 nan 0.000 0.550 179 F N 1.339 121.205 119.950 -0.141 0.000 2.415 179 F HA 0.384 4.869 4.527 -0.071 0.000 0.348 179 F C 0.088 175.981 175.800 0.156 0.000 1.119 179 F CA -1.242 56.732 58.000 -0.043 0.000 1.069 179 F CB 0.934 39.932 39.000 -0.003 0.000 1.124 179 F HN -0.021 nan 8.300 nan 0.000 0.472 180 D N 8.549 128.590 120.400 -0.599 0.000 2.359 180 D HA 0.286 4.879 4.640 -0.078 0.000 0.230 180 D C -1.740 174.295 176.300 -0.442 0.000 1.118 180 D CA -2.601 51.205 54.000 -0.323 0.000 0.844 180 D CB 1.560 42.226 40.800 -0.223 0.000 1.059 180 D HN 0.292 nan 8.370 nan 0.000 0.493 181 P HA -0.093 nan 4.420 nan 0.000 0.225 181 P C 0.864 178.217 177.300 0.090 0.000 1.148 181 P CA 0.448 63.620 63.100 0.119 0.000 0.779 181 P CB 0.329 32.056 31.700 0.044 0.000 0.780 182 R N -0.247 120.308 120.500 0.092 0.000 2.341 182 R HA 0.015 4.308 4.340 -0.078 0.000 0.213 182 R C 2.371 178.686 176.300 0.025 0.000 1.082 182 R CA 1.010 57.165 56.100 0.092 0.000 1.017 182 R CB -0.879 29.461 30.300 0.067 0.000 0.860 182 R HN 0.248 nan 8.270 nan 0.000 0.473 183 G N 0.343 109.131 108.800 -0.020 0.000 2.650 183 G HA2 -0.080 3.832 3.960 -0.078 0.000 0.214 183 G HA3 -0.080 3.832 3.960 -0.078 0.000 0.214 183 G C 1.156 176.096 174.900 0.067 0.000 1.136 183 G CA 0.038 45.139 45.100 0.002 0.000 0.789 183 G HN 0.179 nan 8.290 nan 0.000 0.536 184 L N 0.170 121.440 121.223 0.079 0.000 2.640 184 L HA 0.390 4.683 4.340 -0.078 0.000 0.230 184 L C 0.377 177.277 176.870 0.049 0.000 1.123 184 L CA -0.241 54.652 54.840 0.089 0.000 0.900 184 L CB 0.051 42.145 42.059 0.058 0.000 1.146 184 L HN 0.043 nan 8.230 nan 0.000 0.484 185 L N 1.472 122.717 121.223 0.036 0.000 2.375 185 L HA 0.361 4.654 4.340 -0.078 0.000 0.271 185 L C -1.825 175.050 176.870 0.008 0.000 1.107 185 L CA -1.754 53.093 54.840 0.012 0.000 0.806 185 L CB 0.412 42.467 42.059 -0.007 0.000 1.146 185 L HN -0.137 nan 8.230 nan 0.000 0.447 186 P HA 0.170 nan 4.420 nan 0.000 0.282 186 P C -0.019 177.269 177.300 -0.021 0.000 1.287 186 P CA -0.493 62.603 63.100 -0.006 0.000 0.792 186 P CB 1.035 32.728 31.700 -0.011 0.000 1.163 187 E N -0.635 119.550 120.200 -0.024 0.000 2.051 187 E HA -0.073 4.230 4.350 -0.078 0.000 0.192 187 E C 0.876 177.448 176.600 -0.047 0.000 0.991 187 E CA 1.077 57.458 56.400 -0.032 0.000 0.799 187 E CB -0.147 29.534 29.700 -0.031 0.000 0.748 187 E HN 0.342 nan 8.360 nan 0.000 0.449 188 S N -0.260 115.402 115.700 -0.063 0.000 2.585 188 S HA 0.243 4.666 4.470 -0.078 0.000 0.277 188 S C 0.349 174.903 174.600 -0.077 0.000 1.241 188 S CA -0.589 57.561 58.200 -0.084 0.000 1.041 188 S CB 0.748 63.869 63.200 -0.132 0.000 0.987 188 S HN 0.159 nan 8.310 nan 0.000 0.512 189 L N 2.722 123.910 121.223 -0.059 0.000 2.818 189 L HA 0.310 4.603 4.340 -0.078 0.000 0.243 189 L C -0.204 176.699 176.870 0.055 0.000 1.185 189 L CA -0.274 54.558 54.840 -0.013 0.000 0.988 189 L CB -0.010 42.043 42.059 -0.009 0.000 1.292 189 L HN 0.564 nan 8.230 nan 0.000 0.519 190 D N 1.117 121.467 120.400 -0.084 0.000 2.443 190 D HA 0.223 4.816 4.640 -0.078 0.000 0.239 190 D C -0.408 175.840 176.300 -0.087 0.000 1.136 190 D CA 0.727 54.620 54.000 -0.177 0.000 0.879 190 D CB 0.766 41.222 40.800 -0.574 0.000 1.195 190 D HN 0.119 nan 8.370 nan 0.000 0.443 191 Y N -1.514 118.780 120.300 -0.011 0.000 2.705 191 Y HA 0.640 5.144 4.550 -0.078 0.000 0.332 191 Y C -1.514 174.427 175.900 0.070 0.000 1.221 191 Y CA -1.435 56.663 58.100 -0.002 0.000 1.059 191 Y CB 1.145 39.627 38.460 0.036 0.000 1.298 191 Y HN 0.239 nan 8.280 nan 0.000 0.459 192 W N 0.605 122.190 121.300 0.475 0.000 2.761 192 W HA 0.631 5.244 4.660 -0.079 0.000 0.340 192 W C -0.879 175.891 176.519 0.418 0.000 1.072 192 W CA -0.757 56.781 57.345 0.321 0.000 1.215 192 W CB 2.411 32.018 29.460 0.245 0.000 1.420 192 W HN 0.717 nan 8.180 nan 0.000 0.519 193 T N 2.264 117.168 114.554 0.583 0.000 2.909 193 T HA 0.693 4.996 4.350 -0.078 0.000 0.299 193 T C -1.764 173.183 174.700 0.411 0.000 1.073 193 T CA -0.214 62.139 62.100 0.422 0.000 0.999 193 T CB 1.562 70.621 68.868 0.318 0.000 1.098 193 T HN 0.332 nan 8.240 nan 0.000 0.477 194 Y N 1.822 122.243 120.300 0.201 0.000 2.604 194 Y HA 0.717 5.220 4.550 -0.079 0.000 0.331 194 Y C -3.294 172.724 175.900 0.197 0.000 1.158 194 Y CA -2.294 55.905 58.100 0.164 0.000 1.056 194 Y CB 0.759 39.296 38.460 0.129 0.000 1.330 194 Y HN 0.403 nan 8.280 nan 0.000 0.457 195 P HA 0.514 nan 4.420 nan 0.000 0.286 195 P C -0.477 176.888 177.300 0.109 0.000 1.269 195 P CA 0.382 63.509 63.100 0.044 0.000 0.787 195 P CB 1.977 33.739 31.700 0.104 0.000 0.920 196 G N 1.739 110.599 108.800 0.100 0.000 3.003 196 G HA2 0.659 4.572 3.960 -0.078 0.000 0.243 196 G HA3 0.659 4.572 3.960 -0.078 0.000 0.243 196 G C -0.921 174.138 174.900 0.265 0.000 1.176 196 G CA -0.350 44.914 45.100 0.274 0.000 0.812 196 G HN 0.651 nan 8.290 nan 0.000 0.584 197 S N -1.561 114.360 115.700 0.367 0.000 2.720 197 S HA 0.718 5.141 4.470 -0.078 0.000 0.287 197 S C -0.661 174.150 174.600 0.352 0.000 1.168 197 S CA -0.767 57.588 58.200 0.258 0.000 0.832 197 S CB 0.989 64.291 63.200 0.170 0.000 1.166 197 S HN 0.599 nan 8.310 nan 0.000 0.493 198 L N 1.443 122.776 121.223 0.183 0.000 2.439 198 L HA 0.305 4.598 4.340 -0.078 0.000 0.269 198 L C 1.645 178.625 176.870 0.183 0.000 1.179 198 L CA 0.007 54.952 54.840 0.175 0.000 0.828 198 L CB 0.786 42.861 42.059 0.025 0.000 1.106 198 L HN 1.088 nan 8.230 nan 0.000 0.467 199 T N -3.491 111.211 114.554 0.248 0.000 3.122 199 T HA 0.092 4.395 4.350 -0.078 0.000 0.250 199 T C 0.447 175.245 174.700 0.164 0.000 1.067 199 T CA 0.098 62.327 62.100 0.215 0.000 0.966 199 T CB -0.341 68.664 68.868 0.229 0.000 1.002 199 T HN 0.739 nan 8.240 nan 0.000 0.542 200 T N -1.393 113.090 114.554 -0.118 0.000 2.896 200 T HA 0.631 4.934 4.350 -0.078 0.000 0.297 200 T C -3.446 170.629 174.700 -1.042 0.000 1.108 200 T CA -2.314 59.357 62.100 -0.716 0.000 1.004 200 T CB 1.798 70.338 68.868 -0.548 0.000 1.159 200 T HN -0.246 nan 8.240 nan 0.000 0.499 201 P HA 0.141 nan 4.420 nan 0.000 0.266 201 P C -1.614 175.061 177.300 -1.041 0.000 1.193 201 P CA -1.012 60.999 63.100 -1.814 0.000 0.770 201 P CB 0.103 30.055 31.700 -2.914 0.000 0.836 202 P HA 0.041 nan 4.420 nan 0.000 0.247 202 P C 0.099 177.173 177.300 -0.377 0.000 1.225 202 P CA 0.314 63.050 63.100 -0.607 0.000 0.768 202 P CB -0.125 31.482 31.700 -0.156 0.000 1.020 203 L N -2.498 118.502 121.223 -0.372 0.000 3.717 203 L HA -0.200 4.093 4.340 -0.078 0.000 0.414 203 L C 0.314 177.158 176.870 -0.043 0.000 1.228 203 L CA 0.062 54.803 54.840 -0.164 0.000 0.918 203 L CB -2.357 39.629 42.059 -0.122 0.000 1.865 203 L HN 0.082 nan 8.230 nan 0.000 0.922 204 L N 0.714 121.911 121.223 -0.043 0.000 2.499 204 L HA 0.016 4.309 4.340 -0.078 0.000 0.273 204 L C 1.258 178.146 176.870 0.029 0.000 1.195 204 L CA 0.380 55.217 54.840 -0.004 0.000 0.882 204 L CB 0.139 42.187 42.059 -0.018 0.000 1.133 204 L HN 0.214 nan 8.230 nan 0.000 0.483 205 E N 2.844 123.068 120.200 0.041 0.000 2.110 205 E HA 0.101 4.404 4.350 -0.078 0.000 0.300 205 E C -0.216 176.411 176.600 0.045 0.000 1.278 205 E CA -0.206 56.232 56.400 0.063 0.000 1.365 205 E CB 0.081 29.820 29.700 0.066 0.000 1.283 205 E HN 0.598 nan 8.360 nan 0.000 0.490 206 C N 1.231 120.551 119.300 0.033 0.000 3.226 206 C HA 0.240 4.653 4.460 -0.078 0.000 0.258 206 C C 0.194 175.192 174.990 0.014 0.000 1.688 206 C CA -0.463 58.566 59.018 0.018 0.000 1.774 206 C CB -0.188 27.547 27.740 -0.007 0.000 3.167 206 C HN 0.245 nan 8.230 nan 0.000 0.509 207 V N 0.987 120.895 119.914 -0.009 0.000 2.555 207 V HA 0.466 4.539 4.120 -0.078 0.000 0.302 207 V C 0.099 176.094 176.094 -0.165 0.000 1.038 207 V CA 0.048 62.271 62.300 -0.128 0.000 0.887 207 V CB 2.013 33.658 31.823 -0.297 0.000 0.991 207 V HN 0.315 nan 8.190 nan 0.000 0.434 208 T N 4.252 118.661 114.554 -0.240 0.000 2.753 208 T HA 0.333 4.636 4.350 -0.078 0.000 0.297 208 T C -0.630 173.854 174.700 -0.360 0.000 0.981 208 T CA -0.047 61.916 62.100 -0.229 0.000 0.956 208 T CB 0.133 68.875 68.868 -0.208 0.000 0.936 208 T HN 0.551 nan 8.240 nan 0.000 0.463 209 W N 3.851 124.924 121.300 -0.377 0.000 2.315 209 W HA 0.565 5.176 4.660 -0.082 0.000 0.316 209 W C 0.031 176.412 176.519 -0.230 0.000 1.211 209 W CA -0.732 56.397 57.345 -0.359 0.000 1.201 209 W CB 0.584 29.686 29.460 -0.598 0.000 1.184 209 W HN 0.440 nan 8.180 nan 0.000 0.544 210 I N 4.868 125.472 120.570 0.058 0.000 2.466 210 I HA 0.182 4.305 4.170 -0.078 0.000 0.279 210 I C -0.832 175.351 176.117 0.110 0.000 1.033 210 I CA -0.887 60.410 61.300 -0.005 0.000 1.123 210 I CB 0.776 38.594 38.000 -0.303 0.000 1.237 210 I HN -0.080 nan 8.210 nan 0.000 0.460 211 V N 6.706 126.770 119.914 0.250 0.000 2.370 211 V HA 0.364 4.437 4.120 -0.078 0.000 0.279 211 V C 0.423 176.701 176.094 0.307 0.000 1.029 211 V CA -0.604 61.822 62.300 0.209 0.000 0.870 211 V CB 1.538 33.464 31.823 0.172 0.000 0.984 211 V HN 0.497 nan 8.190 nan 0.000 0.451 212 L N 4.274 125.568 121.223 0.118 0.000 2.416 212 L HA 0.259 4.551 4.340 -0.078 0.000 0.272 212 L C 1.675 178.604 176.870 0.099 0.000 1.161 212 L CA -0.017 54.869 54.840 0.076 0.000 0.845 212 L CB 0.583 42.641 42.059 -0.001 0.000 1.119 212 L HN 0.728 nan 8.230 nan 0.000 0.464 213 K N 2.372 122.678 120.400 -0.156 0.000 2.057 213 K HA -0.094 4.179 4.320 -0.078 0.000 0.206 213 K C 0.702 177.292 176.600 -0.016 0.000 1.050 213 K CA 0.931 57.044 56.287 -0.290 0.000 0.935 213 K CB 0.223 32.194 32.500 -0.882 0.000 0.715 213 K HN 0.625 nan 8.250 nan 0.000 0.439 214 E N 2.573 122.728 120.200 -0.074 0.000 2.152 214 E HA 0.137 4.440 4.350 -0.078 0.000 0.285 214 E C -2.356 174.267 176.600 0.038 0.000 1.043 214 E CA -2.465 53.923 56.400 -0.021 0.000 0.839 214 E CB 0.952 30.611 29.700 -0.069 0.000 1.069 214 E HN 0.147 nan 8.360 nan 0.000 0.399 215 P HA 0.174 nan 4.420 nan 0.000 0.278 215 P C -0.198 177.130 177.300 0.048 0.000 1.258 215 P CA -0.348 62.777 63.100 0.041 0.000 0.811 215 P CB 0.923 32.588 31.700 -0.058 0.000 1.063 216 I N -1.643 118.963 120.570 0.059 0.000 2.676 216 I HA 0.595 4.718 4.170 -0.078 0.000 0.309 216 I C 0.097 176.262 176.117 0.080 0.000 0.990 216 I CA -0.936 60.404 61.300 0.066 0.000 1.168 216 I CB 1.821 39.868 38.000 0.078 0.000 1.343 216 I HN 0.285 nan 8.210 nan 0.000 0.482 217 S N 4.163 119.904 115.700 0.068 0.000 2.549 217 S HA 0.840 5.263 4.470 -0.078 0.000 0.297 217 S C -0.379 174.248 174.600 0.045 0.000 1.115 217 S CA -0.502 57.736 58.200 0.063 0.000 1.059 217 S CB 1.748 64.980 63.200 0.053 0.000 1.046 217 S HN 1.036 nan 8.310 nan 0.000 0.506 218 V N -0.347 119.581 119.914 0.024 0.000 3.007 218 V HA 0.858 4.931 4.120 -0.078 0.000 0.311 218 V C 0.022 176.092 176.094 -0.039 0.000 1.120 218 V CA -0.750 61.539 62.300 -0.019 0.000 0.980 218 V CB 1.206 32.986 31.823 -0.071 0.000 1.033 218 V HN 1.199 nan 8.190 nan 0.000 0.429 219 S N 1.688 117.356 115.700 -0.054 0.000 2.603 219 S HA 0.263 4.686 4.470 -0.078 0.000 0.268 219 S C 1.427 175.980 174.600 -0.079 0.000 1.317 219 S CA 0.153 58.323 58.200 -0.050 0.000 1.012 219 S CB 1.156 64.332 63.200 -0.040 0.000 0.926 219 S HN 1.950 nan 8.310 nan 0.000 0.539 220 S N 0.885 116.551 115.700 -0.056 0.000 2.399 220 S HA -0.180 4.243 4.470 -0.078 0.000 0.231 220 S C 1.336 175.886 174.600 -0.083 0.000 1.022 220 S CA 1.254 59.417 58.200 -0.060 0.000 0.983 220 S CB -0.769 62.412 63.200 -0.031 0.000 0.803 220 S HN 0.783 nan 8.310 nan 0.000 0.480 221 E N 1.756 121.913 120.200 -0.073 0.000 2.077 221 E HA -0.101 4.202 4.350 -0.078 0.000 0.193 221 E C 2.442 178.971 176.600 -0.118 0.000 0.989 221 E CA 1.553 57.909 56.400 -0.074 0.000 0.800 221 E CB -0.370 29.299 29.700 -0.050 0.000 0.746 221 E HN 0.702 nan 8.360 nan 0.000 0.452 222 Q N -0.145 119.563 119.800 -0.153 0.000 2.046 222 Q HA -0.100 4.193 4.340 -0.078 0.000 0.200 222 Q C 2.265 177.990 176.000 -0.458 0.000 0.975 222 Q CA 1.467 57.127 55.803 -0.238 0.000 0.836 222 Q CB -0.046 28.563 28.738 -0.214 0.000 0.896 222 Q HN 0.179 nan 8.270 nan 0.000 0.428 223 V N 1.051 120.684 119.914 -0.468 0.000 2.515 223 V HA -0.219 3.853 4.120 -0.078 0.000 0.250 223 V C 2.153 178.043 176.094 -0.340 0.000 1.058 223 V CA 1.059 62.996 62.300 -0.605 0.000 1.064 223 V CB -0.467 31.153 31.823 -0.338 0.000 0.675 223 V HN 0.282 nan 8.190 nan 0.000 0.461 224 L N 0.390 121.500 121.223 -0.189 0.000 2.079 224 L HA -0.184 4.109 4.340 -0.078 0.000 0.210 224 L C 2.391 179.214 176.870 -0.077 0.000 1.081 224 L CA 1.937 56.724 54.840 -0.089 0.000 0.752 224 L CB -0.712 41.311 42.059 -0.061 0.000 0.896 224 L HN 0.249 nan 8.230 nan 0.000 0.433 225 K N -1.683 118.653 120.400 -0.105 0.000 2.211 225 K HA -0.142 4.131 4.320 -0.078 0.000 0.203 225 K C 2.040 178.621 176.600 -0.032 0.000 1.050 225 K CA 0.978 57.227 56.287 -0.064 0.000 0.945 225 K CB -0.266 32.195 32.500 -0.065 0.000 0.732 225 K HN 0.196 nan 8.250 nan 0.000 0.451 226 F N 1.697 121.402 119.950 -0.408 0.000 2.134 226 F HA -0.098 4.390 4.527 -0.067 0.000 0.299 226 F C 2.083 177.640 175.800 -0.405 0.000 1.097 226 F CA 1.112 58.685 58.000 -0.712 0.000 1.264 226 F CB -0.577 37.617 39.000 -1.344 0.000 1.001 226 F HN -0.061 nan 8.300 nan 0.000 0.479 227 R N 0.118 120.633 120.500 0.025 0.000 2.328 227 R HA -0.101 4.192 4.340 -0.078 0.000 0.207 227 R C 1.544 177.913 176.300 0.116 0.000 1.056 227 R CA 0.672 56.892 56.100 0.199 0.000 1.016 227 R CB -0.261 30.141 30.300 0.170 0.000 0.872 227 R HN 0.277 nan 8.270 nan 0.000 0.471 228 K N 0.292 120.715 120.400 0.040 0.000 2.404 228 K HA 0.152 4.425 4.320 -0.078 0.000 0.194 228 K C 0.315 176.910 176.600 -0.008 0.000 1.023 228 K CA -0.025 56.268 56.287 0.010 0.000 1.094 228 K CB 0.344 32.835 32.500 -0.016 0.000 0.841 228 K HN 0.077 nan 8.250 nan 0.000 0.523 229 L N 0.953 122.179 121.223 0.003 0.000 2.476 229 L HA 0.093 4.386 4.340 -0.078 0.000 0.255 229 L C 0.098 176.946 176.870 -0.037 0.000 1.218 229 L CA -0.103 54.728 54.840 -0.016 0.000 0.819 229 L CB 0.416 42.496 42.059 0.035 0.000 1.119 229 L HN 0.118 nan 8.230 nan 0.000 0.485 230 N N -0.571 118.102 118.700 -0.044 0.000 2.269 230 N HA 0.267 4.960 4.740 -0.078 0.000 0.304 230 N C -0.043 175.458 175.510 -0.015 0.000 1.072 230 N CA -0.681 52.344 53.050 -0.042 0.000 0.802 230 N CB 1.763 40.253 38.487 0.005 0.000 1.348 230 N HN 0.353 nan 8.380 nan 0.000 0.484 231 F N 0.613 120.586 119.950 0.038 0.000 2.206 231 F HA -0.053 4.410 4.527 -0.106 0.000 0.298 231 F C 1.622 177.391 175.800 -0.051 0.000 1.090 231 F CA 0.393 58.389 58.000 -0.006 0.000 1.323 231 F CB -0.247 38.759 39.000 0.011 0.000 1.028 231 F HN 0.499 nan 8.300 nan 0.000 0.492 232 N N 0.867 119.670 118.700 0.172 0.000 2.444 232 N HA 0.161 4.854 4.740 -0.078 0.000 0.255 232 N C 0.413 175.936 175.510 0.021 0.000 1.255 232 N CA 0.350 53.442 53.050 0.069 0.000 0.933 232 N CB 0.912 39.438 38.487 0.065 0.000 1.143 232 N HN 0.114 nan 8.380 nan 0.000 0.453 233 G N -0.305 108.491 108.800 -0.008 0.000 2.580 233 G HA2 0.108 4.021 3.960 -0.078 0.000 0.278 233 G HA3 0.108 4.021 3.960 -0.078 0.000 0.278 233 G C -0.421 174.471 174.900 -0.014 0.000 1.212 233 G CA -0.597 44.490 45.100 -0.022 0.000 0.939 233 G HN 0.758 nan 8.290 nan 0.000 0.513 234 E N -0.709 119.479 120.200 -0.019 0.000 2.452 234 E HA 0.318 4.621 4.350 -0.078 0.000 0.261 234 E C 1.377 177.970 176.600 -0.012 0.000 0.987 234 E CA 1.104 57.495 56.400 -0.015 0.000 0.926 234 E CB 0.101 29.790 29.700 -0.019 0.000 0.934 234 E HN 0.984 nan 8.360 nan 0.000 0.452 235 G N 3.512 112.308 108.800 -0.007 0.000 2.199 235 G HA2 -0.290 3.623 3.960 -0.078 0.000 0.254 235 G HA3 -0.290 3.623 3.960 -0.078 0.000 0.254 235 G C 0.054 174.953 174.900 -0.002 0.000 0.982 235 G CA 0.434 45.531 45.100 -0.005 0.000 0.632 235 G HN 0.589 nan 8.290 nan 0.000 0.529 236 E N 1.465 121.666 120.200 0.001 0.000 2.254 236 E HA 0.485 4.788 4.350 -0.078 0.000 0.261 236 E C -2.123 174.487 176.600 0.017 0.000 1.051 236 E CA -1.772 54.632 56.400 0.006 0.000 0.902 236 E CB 1.024 30.726 29.700 0.005 0.000 1.168 236 E HN 0.193 nan 8.360 nan 0.000 0.423 237 P HA -0.039 nan 4.420 nan 0.000 0.268 237 P C -0.690 176.637 177.300 0.045 0.000 1.204 237 P CA 0.173 63.292 63.100 0.031 0.000 0.768 237 P CB 0.521 32.241 31.700 0.033 0.000 0.842 238 E N 2.021 122.247 120.200 0.044 0.000 2.417 238 E HA -0.038 4.265 4.350 -0.078 0.000 0.261 238 E C -0.375 176.274 176.600 0.082 0.000 1.000 238 E CA 0.277 56.710 56.400 0.054 0.000 0.919 238 E CB 0.201 29.926 29.700 0.041 0.000 0.955 238 E HN 0.367 nan 8.360 nan 0.000 0.455 239 E N 5.485 125.753 120.200 0.114 0.000 2.460 239 E HA 0.170 4.473 4.350 -0.078 0.000 0.249 239 E C -0.779 175.925 176.600 0.172 0.000 0.962 239 E CA -0.523 55.989 56.400 0.186 0.000 0.787 239 E CB 0.637 30.488 29.700 0.252 0.000 1.341 239 E HN 0.590 nan 8.360 nan 0.000 0.407 240 L N 3.601 124.884 121.223 0.100 0.000 2.559 240 L HA 0.054 4.347 4.340 -0.078 0.000 0.282 240 L C 0.873 177.599 176.870 -0.240 0.000 1.232 240 L CA 0.715 55.554 54.840 -0.003 0.000 0.885 240 L CB 0.259 42.348 42.059 0.049 0.000 1.131 240 L HN 0.554 nan 8.230 nan 0.000 0.498 241 M N 5.988 125.310 119.600 -0.464 0.000 2.497 241 M HA 0.351 4.784 4.480 -0.078 0.000 0.336 241 M C -0.774 175.342 176.300 -0.307 0.000 1.378 241 M CA -0.345 54.321 55.300 -1.056 0.000 1.375 241 M CB -0.039 32.173 32.600 -0.648 0.000 1.337 241 M HN 0.460 nan 8.290 nan 0.000 0.461 242 V N 0.940 120.702 119.914 -0.253 0.000 3.114 242 V HA 0.560 4.633 4.120 -0.078 0.000 0.308 242 V C -0.442 175.651 176.094 -0.001 0.000 1.168 242 V CA -0.941 61.350 62.300 -0.014 0.000 1.015 242 V CB 1.968 33.900 31.823 0.182 0.000 1.050 242 V HN 0.752 nan 8.190 nan 0.000 0.433 243 D N 2.072 122.493 120.400 0.035 0.000 2.708 243 D HA -0.156 4.437 4.640 -0.078 0.000 0.236 243 D C 0.238 176.297 176.300 -0.402 0.000 1.146 243 D CA 1.384 55.420 54.000 0.060 0.000 0.662 243 D CB -0.950 39.893 40.800 0.072 0.000 1.059 243 D HN 1.071 nan 8.370 nan 0.000 0.428 244 N N 0.538 118.936 118.700 -0.503 0.000 3.259 244 N HA 0.076 4.769 4.740 -0.078 0.000 0.308 244 N C -0.112 174.957 175.510 -0.735 0.000 1.334 244 N CA -0.498 51.804 53.050 -1.246 0.000 1.202 244 N CB -0.503 37.532 38.487 -0.752 0.000 1.485 244 N HN 0.459 nan 8.380 nan 0.000 0.549 245 W N -0.553 120.514 121.300 -0.388 0.000 2.915 245 W HA 0.515 5.128 4.660 -0.079 0.000 0.337 245 W C -0.712 175.927 176.519 0.201 0.000 1.102 245 W CA -1.052 56.316 57.345 0.039 0.000 1.224 245 W CB 0.827 30.305 29.460 0.030 0.000 1.416 245 W HN -0.098 nan 8.180 nan 0.000 0.503 246 R N 4.357 125.108 120.500 0.417 0.000 2.312 246 R HA 0.375 4.668 4.340 -0.078 0.000 0.311 246 R C -2.094 174.359 176.300 0.254 0.000 1.004 246 R CA -1.560 54.659 56.100 0.199 0.000 0.902 246 R CB 1.371 31.785 30.300 0.188 0.000 1.073 246 R HN 0.167 nan 8.270 nan 0.000 0.457 247 P HA 0.020 nan 4.420 nan 0.000 0.269 247 P C -0.776 176.563 177.300 0.064 0.000 1.209 247 P CA -0.162 63.067 63.100 0.214 0.000 0.776 247 P CB 0.768 32.529 31.700 0.102 0.000 0.876 248 A N 3.308 126.149 122.820 0.034 0.000 2.561 248 A HA 0.049 4.322 4.320 -0.078 0.000 0.234 248 A C 0.553 178.108 177.584 -0.049 0.000 1.055 248 A CA 0.315 52.323 52.037 -0.049 0.000 0.756 248 A CB -0.357 18.607 19.000 -0.060 0.000 0.986 248 A HN 0.494 nan 8.150 nan 0.000 0.505 249 Q N 1.310 121.069 119.800 -0.068 0.000 2.248 249 Q HA 0.492 4.785 4.340 -0.078 0.000 0.263 249 Q C -2.433 173.534 176.000 -0.055 0.000 1.007 249 Q CA -1.997 53.777 55.803 -0.048 0.000 0.877 249 Q CB 0.852 29.574 28.738 -0.026 0.000 1.315 249 Q HN 0.642 nan 8.270 nan 0.000 0.454 250 P HA -0.007 nan 4.420 nan 0.000 0.267 250 P C 0.553 177.830 177.300 -0.039 0.000 1.205 250 P CA -0.141 62.935 63.100 -0.040 0.000 0.765 250 P CB 0.793 32.476 31.700 -0.029 0.000 0.828 251 L N 3.889 125.078 121.223 -0.056 0.000 2.083 251 L HA -0.153 4.140 4.340 -0.078 0.000 0.209 251 L C 1.434 178.297 176.870 -0.013 0.000 1.083 251 L CA 1.638 56.444 54.840 -0.057 0.000 0.752 251 L CB -0.835 41.173 42.059 -0.085 0.000 0.899 251 L HN 0.547 nan 8.230 nan 0.000 0.433 252 K N -1.265 119.129 120.400 -0.010 0.000 1.844 252 K HA -0.347 3.926 4.320 -0.078 0.000 0.160 252 K C 0.397 177.005 176.600 0.013 0.000 1.448 252 K CA 1.741 58.030 56.287 0.004 0.000 0.446 252 K CB -1.388 31.121 32.500 0.015 0.000 0.635 252 K HN 0.284 nan 8.250 nan 0.000 0.848 253 N N 2.399 121.114 118.700 0.025 0.000 2.906 253 N HA 0.075 4.767 4.740 -0.078 0.000 0.282 253 N C -0.639 174.898 175.510 0.045 0.000 1.293 253 N CA 0.372 53.440 53.050 0.030 0.000 1.059 253 N CB 0.074 38.581 38.487 0.032 0.000 1.388 253 N HN 0.154 nan 8.380 nan 0.000 0.533 254 R N -0.014 120.513 120.500 0.044 0.000 2.807 254 R HA 0.418 4.711 4.340 -0.078 0.000 0.276 254 R C -0.812 175.518 176.300 0.051 0.000 0.979 254 R CA -0.918 55.224 56.100 0.069 0.000 0.928 254 R CB 1.486 31.850 30.300 0.107 0.000 1.191 254 R HN 0.068 nan 8.270 nan 0.000 0.471 255 Q N 1.995 121.841 119.800 0.076 0.000 2.340 255 Q HA 0.420 4.713 4.340 -0.078 0.000 0.268 255 Q C -1.378 174.681 176.000 0.099 0.000 1.031 255 Q CA -0.376 55.465 55.803 0.063 0.000 0.804 255 Q CB 1.461 30.234 28.738 0.058 0.000 1.286 255 Q HN 0.555 nan 8.270 nan 0.000 0.448 256 I N 4.131 124.742 120.570 0.068 0.000 2.315 256 I HA 0.328 4.451 4.170 -0.078 0.000 0.291 256 I C -0.002 176.200 176.117 0.142 0.000 1.006 256 I CA -0.604 60.765 61.300 0.116 0.000 1.265 256 I CB 1.111 39.110 38.000 -0.000 0.000 1.387 256 I HN 0.475 nan 8.210 nan 0.000 0.475 257 K N 4.946 125.461 120.400 0.191 0.000 2.098 257 K HA 0.779 5.052 4.320 -0.078 0.000 0.258 257 K C -0.507 176.194 176.600 0.168 0.000 0.973 257 K CA -0.643 55.725 56.287 0.135 0.000 0.898 257 K CB 1.942 34.499 32.500 0.096 0.000 1.057 257 K HN 0.665 nan 8.250 nan 0.000 0.447 258 A N 0.645 123.468 122.820 0.005 0.000 2.355 258 A HA 0.292 4.565 4.320 -0.078 0.000 0.317 258 A C 0.401 177.787 177.584 -0.331 0.000 1.094 258 A CA -0.697 51.187 52.037 -0.254 0.000 0.764 258 A CB 1.117 19.799 19.000 -0.529 0.000 1.230 258 A HN 0.740 nan 8.150 nan 0.000 0.448 259 S N 0.699 116.100 115.700 -0.498 0.000 2.605 259 S HA 0.423 4.846 4.470 -0.078 0.000 0.217 259 S C 0.040 174.665 174.600 0.043 0.000 0.958 259 S CA 0.063 58.038 58.200 -0.375 0.000 0.919 259 S CB -0.955 61.656 63.200 -0.982 0.000 0.780 259 S HN 1.176 nan 8.310 nan 0.000 0.507 260 F N -1.005 118.931 119.950 -0.024 0.000 2.664 260 F HA 0.815 5.294 4.527 -0.079 0.000 0.317 260 F C -0.734 174.881 175.800 -0.308 0.000 1.108 260 F CA -1.415 56.505 58.000 -0.134 0.000 0.957 260 F CB 1.135 39.994 39.000 -0.235 0.000 1.365 260 F HN -0.058 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.182 120.400 -0.364 0.000 2.780 261 K HA 0.000 4.273 4.320 -0.078 0.000 0.191 261 K CA 0.000 56.020 56.287 -0.444 0.000 0.838 261 K CB 0.000 32.034 32.500 -0.776 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543