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 2fmg_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.308 175.328 -0.033 0.000 0.993 4 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 4 H CB 0.000 29.681 29.762 -0.135 0.000 1.292 5 W N 4.551 125.494 121.300 -0.596 0.000 2.148 5 W HA 0.554 5.217 4.660 0.005 0.000 0.347 5 W C -0.423 175.851 176.519 -0.408 0.000 1.288 5 W CA 0.387 57.477 57.345 -0.425 0.000 1.252 5 W CB -0.085 29.000 29.460 -0.624 0.000 1.156 5 W HN 0.811 nan 8.180 nan 0.000 0.580 6 G N 1.283 110.101 108.800 0.030 0.000 2.694 6 G HA2 0.393 4.331 3.960 -0.037 0.000 0.246 6 G HA3 0.393 4.331 3.960 -0.037 0.000 0.246 6 G C -1.729 173.050 174.900 -0.203 0.000 1.205 6 G CA -0.678 44.255 45.100 -0.279 0.000 0.891 6 G HN 0.460 nan 8.290 nan 0.000 0.515 7 Y N 0.679 120.943 120.300 -0.060 0.000 2.588 7 Y HA 0.442 4.962 4.550 -0.050 0.000 0.247 7 Y C 1.577 177.402 175.900 -0.126 0.000 1.157 7 Y CA -0.213 57.850 58.100 -0.061 0.000 1.215 7 Y CB 0.993 39.394 38.460 -0.099 0.000 1.245 7 Y HN 0.654 nan 8.280 nan 0.000 0.534 8 G N 0.115 108.902 108.800 -0.021 0.000 2.588 8 G HA2 0.126 4.064 3.960 -0.037 0.000 0.281 8 G HA3 0.126 4.064 3.960 -0.037 0.000 0.281 8 G C 0.894 175.778 174.900 -0.027 0.000 1.236 8 G CA -0.287 44.808 45.100 -0.008 0.000 0.969 8 G HN 0.096 nan 8.290 nan 0.000 0.504 9 K N -0.945 119.420 120.400 -0.058 0.000 2.097 9 K HA -0.108 4.190 4.320 -0.037 0.000 0.206 9 K C 1.876 178.313 176.600 -0.271 0.000 1.049 9 K CA 1.827 57.997 56.287 -0.195 0.000 0.933 9 K CB -0.318 31.981 32.500 -0.336 0.000 0.717 9 K HN 0.630 nan 8.250 nan 0.000 0.442 10 H N -1.306 117.715 119.070 -0.081 0.000 2.575 10 H HA 0.201 4.734 4.556 -0.039 0.000 0.267 10 H C 0.241 175.164 175.328 -0.676 0.000 0.966 10 H CA 0.699 56.534 56.048 -0.355 0.000 1.165 10 H CB 0.249 29.889 29.762 -0.204 0.000 1.433 10 H HN 0.395 nan 8.280 nan 0.000 0.544 11 N N -0.425 118.158 118.700 -0.195 0.000 2.116 11 N HA 0.102 4.820 4.740 -0.037 0.000 0.230 11 N C 0.733 176.345 175.510 0.169 0.000 1.326 11 N CA 0.229 53.248 53.050 -0.051 0.000 0.867 11 N CB -0.029 38.453 38.487 -0.008 0.000 1.174 11 N HN 0.163 nan 8.380 nan 0.000 0.506 12 G N 1.353 110.205 108.800 0.086 0.000 2.570 12 G HA2 0.282 4.220 3.960 -0.037 0.000 0.276 12 G HA3 0.282 4.220 3.960 -0.037 0.000 0.276 12 G C -1.462 173.040 174.900 -0.664 0.000 1.346 12 G CA -1.064 43.964 45.100 -0.120 0.000 1.034 12 G HN -0.071 nan 8.290 nan 0.000 0.512 13 P HA -0.141 nan 4.420 nan 0.000 0.218 13 P C 1.596 178.411 177.300 -0.809 0.000 1.152 13 P CA 1.195 63.250 63.100 -1.740 0.000 0.857 13 P CB 0.232 31.269 31.700 -1.105 0.000 0.787 14 E N -1.966 117.951 120.200 -0.472 0.000 2.418 14 E HA -0.147 4.181 4.350 -0.037 0.000 0.197 14 E C 1.546 178.014 176.600 -0.220 0.000 1.026 14 E CA 0.926 57.143 56.400 -0.305 0.000 0.862 14 E CB -0.448 29.051 29.700 -0.336 0.000 0.799 14 E HN 0.561 nan 8.360 nan 0.000 0.518 15 H N -2.025 116.997 119.070 -0.080 0.000 2.654 15 H HA 0.005 4.540 4.556 -0.035 0.000 0.264 15 H C 1.419 176.825 175.328 0.130 0.000 0.954 15 H CA -0.022 56.045 56.048 0.033 0.000 1.199 15 H CB 0.132 29.927 29.762 0.054 0.000 1.446 15 H HN 0.205 nan 8.280 nan 0.000 0.516 16 W N 2.026 123.387 121.300 0.101 0.000 2.325 16 W HA -0.181 4.458 4.660 -0.035 0.000 0.299 16 W C 2.450 179.023 176.519 0.090 0.000 1.215 16 W CA 1.516 58.914 57.345 0.088 0.000 1.244 16 W CB -1.344 28.111 29.460 -0.009 0.000 1.140 16 W HN 0.578 nan 8.180 nan 0.000 0.523 17 H N -0.830 118.399 119.070 0.266 0.000 2.489 17 H HA -0.039 4.495 4.556 -0.036 0.000 0.295 17 H C 1.837 177.221 175.328 0.094 0.000 1.082 17 H CA 1.855 57.997 56.048 0.156 0.000 1.295 17 H CB -0.602 29.206 29.762 0.076 0.000 1.380 17 H HN 0.049 nan 8.280 nan 0.000 0.548 18 K N 0.227 120.307 120.400 -0.534 0.000 2.001 18 K HA -0.110 4.188 4.320 -0.037 0.000 0.208 18 K C 1.430 177.895 176.600 -0.226 0.000 1.048 18 K CA 1.555 57.623 56.287 -0.366 0.000 0.932 18 K CB 0.089 32.404 32.500 -0.308 0.000 0.715 18 K HN 0.396 nan 8.250 nan 0.000 0.437 19 D N -0.681 119.557 120.400 -0.270 0.000 2.305 19 D HA 0.003 4.621 4.640 -0.037 0.000 0.206 19 D C -0.268 175.453 176.300 -0.964 0.000 0.974 19 D CA 0.805 54.438 54.000 -0.611 0.000 0.871 19 D CB 0.397 40.731 40.800 -0.777 0.000 0.947 19 D HN 0.051 nan 8.370 nan 0.000 0.516 20 F N -0.246 119.673 119.950 -0.052 0.000 2.686 20 F HA 0.301 4.804 4.527 -0.039 0.000 0.365 20 F C -1.874 173.937 175.800 0.019 0.000 1.196 20 F CA -2.025 55.947 58.000 -0.046 0.000 1.198 20 F CB 1.839 40.767 39.000 -0.120 0.000 1.454 20 F HN -0.262 nan 8.300 nan 0.000 0.539 21 P HA -0.237 nan 4.420 nan 0.000 0.217 21 P C 1.976 179.354 177.300 0.131 0.000 1.148 21 P CA 1.193 64.366 63.100 0.122 0.000 0.834 21 P CB 0.312 32.051 31.700 0.064 0.000 0.783 22 I N -0.605 120.041 120.570 0.127 0.000 2.850 22 I HA -0.167 3.981 4.170 -0.037 0.000 0.266 22 I C 1.846 178.029 176.117 0.111 0.000 1.257 22 I CA 0.474 61.834 61.300 0.101 0.000 1.465 22 I CB -1.005 37.046 38.000 0.085 0.000 1.091 22 I HN -0.148 nan 8.210 nan 0.000 0.467 23 A N -0.237 122.678 122.820 0.157 0.000 2.076 23 A HA -0.194 4.104 4.320 -0.037 0.000 0.220 23 A C 2.038 179.685 177.584 0.104 0.000 1.160 23 A CA 1.436 53.571 52.037 0.163 0.000 0.653 23 A CB -0.455 18.702 19.000 0.262 0.000 0.801 23 A HN 0.495 nan 8.150 nan 0.000 0.455 24 K N -0.062 120.388 120.400 0.082 0.000 2.576 24 K HA 0.243 4.541 4.320 -0.037 0.000 0.209 24 K C 0.889 177.508 176.600 0.033 0.000 1.049 24 K CA 0.059 56.363 56.287 0.029 0.000 1.140 24 K CB 0.561 33.054 32.500 -0.011 0.000 0.871 24 K HN 0.388 nan 8.250 nan 0.000 0.479 25 G N 0.888 109.719 108.800 0.052 0.000 2.631 25 G HA2 -0.049 3.889 3.960 -0.037 0.000 0.271 25 G HA3 -0.049 3.889 3.960 -0.037 0.000 0.271 25 G C 0.567 175.495 174.900 0.047 0.000 1.302 25 G CA -0.320 44.810 45.100 0.050 0.000 1.002 25 G HN 0.111 nan 8.290 nan 0.000 0.519 26 E N -0.544 119.686 120.200 0.050 0.000 2.442 26 E HA -0.018 4.310 4.350 -0.037 0.000 0.195 26 E C 1.291 177.937 176.600 0.077 0.000 1.030 26 E CA 0.363 56.795 56.400 0.052 0.000 0.869 26 E CB 0.260 29.987 29.700 0.046 0.000 0.857 26 E HN 0.647 nan 8.360 nan 0.000 0.505 27 R N 0.470 121.028 120.500 0.096 0.000 2.701 27 R HA 0.273 4.591 4.340 -0.037 0.000 0.281 27 R C -0.143 176.259 176.300 0.170 0.000 1.367 27 R CA -0.405 55.782 56.100 0.145 0.000 1.510 27 R CB 0.357 30.742 30.300 0.141 0.000 1.306 27 R HN -0.227 nan 8.270 nan 0.000 0.682 28 Q N 0.898 120.782 119.800 0.141 0.000 2.260 28 Q HA 0.416 4.734 4.340 -0.037 0.000 0.242 28 Q C -0.446 175.648 176.000 0.155 0.000 0.932 28 Q CA -0.176 55.709 55.803 0.137 0.000 0.891 28 Q CB 2.149 30.939 28.738 0.088 0.000 1.222 28 Q HN 0.354 nan 8.270 nan 0.000 0.453 29 S N 1.923 117.705 115.700 0.138 0.000 2.599 29 S HA 0.650 5.098 4.470 -0.037 0.000 0.294 29 S C -2.360 172.198 174.600 -0.070 0.000 1.094 29 S CA -1.124 57.087 58.200 0.018 0.000 0.931 29 S CB 2.111 65.312 63.200 0.001 0.000 1.093 29 S HN 0.447 nan 8.310 nan 0.000 0.488 30 P HA 0.496 nan 4.420 nan 0.000 0.289 30 P C -0.959 176.120 177.300 -0.369 0.000 1.299 30 P CA -0.413 62.281 63.100 -0.677 0.000 0.766 30 P CB 0.558 31.703 31.700 -0.925 0.000 1.226 31 V N -4.425 115.253 119.914 -0.394 0.000 3.159 31 V HA 0.553 4.651 4.120 -0.037 0.000 0.308 31 V C -0.930 175.064 176.094 -0.167 0.000 1.190 31 V CA -1.105 61.044 62.300 -0.252 0.000 1.037 31 V CB 1.491 33.075 31.823 -0.399 0.000 1.060 31 V HN 0.453 nan 8.190 nan 0.000 0.437 32 D N 1.464 121.774 120.400 -0.150 0.000 2.256 32 D HA 0.405 5.023 4.640 -0.037 0.000 0.250 32 D C -0.394 175.793 176.300 -0.188 0.000 1.093 32 D CA -0.380 53.546 54.000 -0.123 0.000 0.882 32 D CB 1.036 41.772 40.800 -0.106 0.000 1.185 32 D HN 0.554 nan 8.370 nan 0.000 0.437 33 I N 3.738 124.171 120.570 -0.227 0.000 2.291 33 I HA 0.140 4.288 4.170 -0.037 0.000 0.290 33 I C -0.035 175.851 176.117 -0.384 0.000 1.050 33 I CA -0.436 60.621 61.300 -0.406 0.000 1.245 33 I CB 0.411 37.987 38.000 -0.705 0.000 1.405 33 I HN 0.510 nan 8.210 nan 0.000 0.478 34 D N 4.300 124.537 120.400 -0.270 0.000 2.393 34 D HA 0.099 4.717 4.640 -0.037 0.000 0.232 34 D C 1.640 177.829 176.300 -0.185 0.000 1.192 34 D CA -0.136 53.763 54.000 -0.169 0.000 0.882 34 D CB 1.038 41.789 40.800 -0.083 0.000 1.038 34 D HN 0.672 nan 8.370 nan 0.000 0.499 35 T N 1.216 115.640 114.554 -0.216 0.000 2.803 35 T HA -0.256 4.072 4.350 -0.037 0.000 0.269 35 T C 1.404 175.997 174.700 -0.178 0.000 1.052 35 T CA 1.068 63.067 62.100 -0.168 0.000 1.136 35 T CB -0.237 68.548 68.868 -0.138 0.000 0.864 35 T HN 0.514 nan 8.240 nan 0.000 0.467 36 H N 0.336 119.422 119.070 0.026 0.000 2.539 36 H HA 0.228 4.762 4.556 -0.037 0.000 0.267 36 H C 1.503 176.838 175.328 0.012 0.000 0.982 36 H CA 1.028 57.093 56.048 0.028 0.000 1.146 36 H CB 0.180 29.952 29.762 0.017 0.000 1.382 36 H HN 0.471 nan 8.280 nan 0.000 0.577 37 T N -0.453 114.141 114.554 0.067 0.000 2.969 37 T HA 0.252 4.580 4.350 -0.037 0.000 0.250 37 T C 1.106 175.819 174.700 0.021 0.000 1.021 37 T CA 0.095 62.216 62.100 0.036 0.000 1.003 37 T CB 0.390 69.261 68.868 0.005 0.000 1.040 37 T HN 0.294 nan 8.240 nan 0.000 0.492 38 A N 2.122 124.949 122.820 0.011 0.000 2.440 38 A HA 0.491 4.789 4.320 -0.037 0.000 0.251 38 A C 0.182 177.796 177.584 0.049 0.000 1.089 38 A CA -0.065 51.997 52.037 0.043 0.000 0.779 38 A CB 0.170 19.227 19.000 0.095 0.000 1.022 38 A HN 0.299 nan 8.150 nan 0.000 0.492 39 K N 2.120 122.545 120.400 0.041 0.000 2.221 39 K HA 0.361 4.659 4.320 -0.037 0.000 0.258 39 K C -1.048 175.553 176.600 0.001 0.000 0.944 39 K CA -0.646 55.657 56.287 0.026 0.000 0.823 39 K CB 0.859 33.370 32.500 0.018 0.000 1.113 39 K HN 0.678 nan 8.250 nan 0.000 0.431 40 Y N 3.131 123.358 120.300 -0.122 0.000 2.620 40 Y HA 0.039 4.567 4.550 -0.037 0.000 0.330 40 Y C -0.514 175.326 175.900 -0.100 0.000 1.186 40 Y CA 0.154 58.150 58.100 -0.173 0.000 1.467 40 Y CB 0.604 38.967 38.460 -0.162 0.000 1.262 40 Y HN 0.554 nan 8.280 nan 0.000 0.550 41 D N 8.174 128.108 120.400 -0.776 0.000 2.453 41 D HA 0.304 4.922 4.640 -0.037 0.000 0.238 41 D C -2.276 173.499 176.300 -0.875 0.000 1.088 41 D CA -2.393 51.228 54.000 -0.632 0.000 0.854 41 D CB 2.008 42.640 40.800 -0.279 0.000 1.076 41 D HN 0.353 nan 8.370 nan 0.000 0.533 42 P HA -0.075 nan 4.420 nan 0.000 0.223 42 P C 1.230 178.411 177.300 -0.197 0.000 1.151 42 P CA 0.721 63.563 63.100 -0.430 0.000 0.787 42 P CB 0.272 31.857 31.700 -0.193 0.000 0.788 43 S N -1.323 114.274 115.700 -0.172 0.000 2.522 43 S HA -0.005 4.443 4.470 -0.037 0.000 0.227 43 S C 0.804 175.368 174.600 -0.061 0.000 0.986 43 S CA 0.166 58.315 58.200 -0.087 0.000 0.929 43 S CB -1.199 61.962 63.200 -0.065 0.000 0.769 43 S HN 0.039 nan 8.310 nan 0.000 0.529 44 L N 2.371 123.544 121.223 -0.083 0.000 2.410 44 L HA 0.246 4.564 4.340 -0.037 0.000 0.273 44 L C 0.473 177.352 176.870 0.015 0.000 1.144 44 L CA -0.136 54.697 54.840 -0.012 0.000 0.863 44 L CB 0.490 42.551 42.059 0.003 0.000 1.140 44 L HN 0.168 nan 8.230 nan 0.000 0.463 45 K N 3.970 124.390 120.400 0.034 0.000 2.090 45 K HA 0.391 4.689 4.320 -0.037 0.000 0.250 45 K C -2.289 174.348 176.600 0.061 0.000 1.004 45 K CA -1.742 54.563 56.287 0.031 0.000 0.919 45 K CB 0.287 32.794 32.500 0.012 0.000 1.045 45 K HN 0.269 nan 8.250 nan 0.000 0.471 46 P HA -0.040 nan 4.420 nan 0.000 0.267 46 P C -0.722 176.604 177.300 0.043 0.000 1.200 46 P CA -0.043 63.092 63.100 0.059 0.000 0.772 46 P CB 0.446 32.161 31.700 0.025 0.000 0.855 47 L N 2.086 123.350 121.223 0.069 0.000 2.349 47 L HA 0.338 4.656 4.340 -0.037 0.000 0.275 47 L C 0.090 176.908 176.870 -0.087 0.000 1.115 47 L CA -0.035 54.782 54.840 -0.039 0.000 0.820 47 L CB 0.675 42.699 42.059 -0.059 0.000 1.135 47 L HN 0.302 nan 8.230 nan 0.000 0.445 48 S N 4.165 119.782 115.700 -0.139 0.000 2.566 48 S HA 0.498 4.946 4.470 -0.037 0.000 0.324 48 S C -0.850 173.618 174.600 -0.220 0.000 1.081 48 S CA -0.606 57.507 58.200 -0.145 0.000 1.105 48 S CB 1.044 64.180 63.200 -0.107 0.000 0.981 48 S HN 0.400 nan 8.310 nan 0.000 0.464 49 V N 5.280 125.034 119.914 -0.268 0.000 2.313 49 V HA 0.427 4.525 4.120 -0.037 0.000 0.278 49 V C -0.155 175.700 176.094 -0.399 0.000 1.017 49 V CA -0.566 61.463 62.300 -0.451 0.000 0.823 49 V CB 1.246 32.729 31.823 -0.567 0.000 1.010 49 V HN 0.876 nan 8.190 nan 0.000 0.443 50 S N 5.074 120.600 115.700 -0.290 0.000 2.475 50 S HA 0.426 4.874 4.470 -0.037 0.000 0.249 50 S C -0.128 174.525 174.600 0.089 0.000 1.298 50 S CA -0.381 57.758 58.200 -0.102 0.000 1.125 50 S CB 0.076 63.252 63.200 -0.041 0.000 1.054 50 S HN 0.648 nan 8.310 nan 0.000 0.484 51 Y N 1.693 121.981 120.300 -0.021 0.000 2.507 51 Y HA 0.096 4.625 4.550 -0.034 0.000 0.254 51 Y C 1.870 177.772 175.900 0.003 0.000 1.171 51 Y CA -1.479 56.613 58.100 -0.013 0.000 1.238 51 Y CB -0.383 38.064 38.460 -0.021 0.000 1.148 51 Y HN 0.564 nan 8.280 nan 0.000 0.525 52 D N -0.436 120.048 120.400 0.140 0.000 2.149 52 D HA -0.201 4.417 4.640 -0.037 0.000 0.198 52 D C 0.948 177.294 176.300 0.076 0.000 0.990 52 D CA 1.226 55.275 54.000 0.082 0.000 0.839 52 D CB 0.005 40.832 40.800 0.044 0.000 0.948 52 D HN 0.257 nan 8.370 nan 0.000 0.460 53 Q N 0.307 120.159 119.800 0.086 0.000 2.220 53 Q HA 0.349 4.667 4.340 -0.037 0.000 0.205 53 Q C 0.249 176.312 176.000 0.104 0.000 0.865 53 Q CA -0.177 55.673 55.803 0.077 0.000 0.960 53 Q CB 0.730 29.505 28.738 0.062 0.000 1.097 53 Q HN 0.351 nan 8.270 nan 0.000 0.493 54 A N 1.222 124.119 122.820 0.130 0.000 2.565 54 A HA 0.158 4.456 4.320 -0.037 0.000 0.237 54 A C 0.072 177.808 177.584 0.252 0.000 1.053 54 A CA 0.671 52.825 52.037 0.194 0.000 0.755 54 A CB 0.170 19.269 19.000 0.166 0.000 0.980 54 A HN 0.111 nan 8.150 nan 0.000 0.506 55 T N 2.639 117.395 114.554 0.337 0.000 2.991 55 T HA 0.424 4.752 4.350 -0.037 0.000 0.347 55 T C 0.190 174.931 174.700 0.070 0.000 1.122 55 T CA 0.014 62.220 62.100 0.177 0.000 1.062 55 T CB 0.389 69.327 68.868 0.116 0.000 1.043 55 T HN 0.968 nan 8.240 nan 0.000 0.491 56 S N 2.929 118.508 115.700 -0.201 0.000 2.585 56 S HA 0.511 4.959 4.470 -0.037 0.000 0.273 56 S C 0.846 175.278 174.600 -0.280 0.000 1.339 56 S CA -0.739 57.065 58.200 -0.661 0.000 1.028 56 S CB 0.884 63.733 63.200 -0.584 0.000 0.906 56 S HN 0.580 nan 8.310 nan 0.000 0.528 57 L N 0.140 121.217 121.223 -0.244 0.000 2.641 57 L HA 0.490 4.808 4.340 -0.037 0.000 0.207 57 L C 1.127 177.965 176.870 -0.053 0.000 1.049 57 L CA -0.069 54.709 54.840 -0.103 0.000 0.866 57 L CB 0.199 42.221 42.059 -0.061 0.000 1.264 57 L HN 0.725 nan 8.230 nan 0.000 0.483 58 R N -0.037 120.430 120.500 -0.055 0.000 2.716 58 R HA 0.448 4.766 4.340 -0.037 0.000 0.271 58 R C -2.111 174.152 176.300 -0.062 0.000 1.028 58 R CA -0.632 55.462 56.100 -0.010 0.000 0.883 58 R CB 2.879 33.157 30.300 -0.036 0.000 1.250 58 R HN -0.149 nan 8.270 nan 0.000 0.465 59 I N 3.836 124.338 120.570 -0.113 0.000 2.433 59 I HA 0.462 4.610 4.170 -0.037 0.000 0.292 59 I C -1.669 174.336 176.117 -0.186 0.000 1.001 59 I CA -0.981 60.148 61.300 -0.285 0.000 1.119 59 I CB 1.613 39.204 38.000 -0.681 0.000 1.289 59 I HN 0.613 nan 8.210 nan 0.000 0.438 60 L N 8.334 129.479 121.223 -0.130 0.000 2.408 60 L HA 0.538 4.856 4.340 -0.037 0.000 0.268 60 L C -0.989 175.855 176.870 -0.044 0.000 0.986 60 L CA -0.310 54.478 54.840 -0.086 0.000 0.820 60 L CB 1.671 43.686 42.059 -0.073 0.000 1.303 60 L HN 0.594 nan 8.230 nan 0.000 0.411 61 N N 2.656 121.325 118.700 -0.051 0.000 2.462 61 N HA 0.162 4.880 4.740 -0.037 0.000 0.242 61 N C -0.306 175.161 175.510 -0.071 0.000 1.010 61 N CA -0.227 52.808 53.050 -0.025 0.000 0.939 61 N CB 0.677 39.148 38.487 -0.026 0.000 1.127 61 N HN 0.791 nan 8.380 nan 0.000 0.509 62 N N 2.863 121.473 118.700 -0.150 0.000 2.268 62 N HA 0.170 4.888 4.740 -0.037 0.000 0.204 62 N C 1.046 176.451 175.510 -0.176 0.000 1.124 62 N CA 0.220 53.153 53.050 -0.194 0.000 0.838 62 N CB 0.169 38.489 38.487 -0.278 0.000 0.994 62 N HN 0.631 nan 8.380 nan 0.000 0.489 63 G N 0.314 109.067 108.800 -0.077 0.000 2.199 63 G HA2 -0.361 3.577 3.960 -0.037 0.000 0.254 63 G HA3 -0.361 3.577 3.960 -0.037 0.000 0.254 63 G C 0.613 175.667 174.900 0.257 0.000 0.982 63 G CA 0.744 45.885 45.100 0.067 0.000 0.632 63 G HN 0.781 nan 8.290 nan 0.000 0.529 64 H N -2.091 117.113 119.070 0.222 0.000 3.583 64 H HA 0.779 5.332 4.556 -0.006 0.000 0.251 64 H C 0.765 176.269 175.328 0.294 0.000 1.060 64 H CA 1.013 57.276 56.048 0.360 0.000 1.159 64 H CB 0.017 29.868 29.762 0.148 0.000 1.496 64 H HN 1.418 nan 8.280 nan 0.000 0.540 65 A N 0.353 123.127 122.820 -0.076 0.000 2.457 65 A HA 0.517 4.815 4.320 -0.037 0.000 0.305 65 A C -1.927 175.645 177.584 -0.020 0.000 1.110 65 A CA -0.537 51.493 52.037 -0.012 0.000 0.616 65 A CB 0.314 19.310 19.000 -0.008 0.000 1.371 65 A HN 0.445 nan 8.150 nan 0.000 0.525 66 F N 0.053 120.050 119.950 0.077 0.000 2.507 66 F HA 0.748 5.239 4.527 -0.060 0.000 0.325 66 F C -0.584 175.199 175.800 -0.030 0.000 1.116 66 F CA -1.026 56.939 58.000 -0.058 0.000 0.930 66 F CB 1.131 40.045 39.000 -0.144 0.000 1.146 66 F HN 0.469 nan 8.300 nan 0.000 0.447 67 N N 2.269 121.010 118.700 0.069 0.000 2.408 67 N HA 0.519 5.237 4.740 -0.037 0.000 0.280 67 N C -1.517 173.910 175.510 -0.138 0.000 1.002 67 N CA -0.948 52.092 53.050 -0.017 0.000 0.907 67 N CB 2.457 40.927 38.487 -0.029 0.000 1.161 67 N HN 0.452 nan 8.380 nan 0.000 0.488 68 V N 2.769 122.451 119.914 -0.387 0.000 2.334 68 V HA 0.121 4.219 4.120 -0.037 0.000 0.267 68 V C 0.037 175.925 176.094 -0.342 0.000 1.040 68 V CA -0.407 61.554 62.300 -0.566 0.000 0.866 68 V CB 0.402 31.484 31.823 -1.236 0.000 1.019 68 V HN 0.660 nan 8.190 nan 0.000 0.468 69 E N 4.385 124.451 120.200 -0.223 0.000 2.313 69 E HA 0.608 4.936 4.350 -0.037 0.000 0.272 69 E C -1.251 175.230 176.600 -0.199 0.000 1.038 69 E CA -0.334 56.025 56.400 -0.069 0.000 0.863 69 E CB 1.401 31.068 29.700 -0.055 0.000 1.060 69 E HN 0.472 nan 8.360 nan 0.000 0.402 70 F N 0.313 120.263 119.950 -0.001 0.000 2.593 70 F HA 0.182 4.686 4.527 -0.037 0.000 0.320 70 F C -0.029 175.801 175.800 0.050 0.000 1.060 70 F CA -1.233 56.786 58.000 0.033 0.000 0.940 70 F CB 1.439 40.455 39.000 0.027 0.000 1.268 70 F HN 0.335 nan 8.300 nan 0.000 0.475 71 D N 1.096 121.632 120.400 0.226 0.000 2.336 71 D HA 0.130 4.748 4.640 -0.037 0.000 0.249 71 D C -0.079 176.345 176.300 0.206 0.000 1.213 71 D CA -0.215 53.886 54.000 0.168 0.000 0.870 71 D CB 0.451 41.320 40.800 0.115 0.000 1.076 71 D HN 0.498 nan 8.370 nan 0.000 0.483 72 D N 1.306 121.848 120.400 0.237 0.000 2.525 72 D HA -0.041 4.577 4.640 -0.037 0.000 0.229 72 D C 0.755 177.240 176.300 0.308 0.000 1.202 72 D CA -0.203 53.972 54.000 0.292 0.000 0.828 72 D CB -0.359 40.742 40.800 0.502 0.000 1.008 72 D HN 0.220 nan 8.370 nan 0.000 0.493 73 S N -1.034 114.790 115.700 0.207 0.000 2.607 73 S HA 0.029 4.477 4.470 -0.037 0.000 0.224 73 S C 0.617 175.303 174.600 0.144 0.000 0.969 73 S CA -0.031 58.275 58.200 0.176 0.000 0.927 73 S CB -0.200 63.071 63.200 0.119 0.000 0.772 73 S HN 0.328 nan 8.310 nan 0.000 0.533 74 Q N -0.068 119.806 119.800 0.123 0.000 2.482 74 Q HA 0.302 4.620 4.340 -0.037 0.000 0.286 74 Q C -1.938 174.089 176.000 0.044 0.000 1.007 74 Q CA -0.886 54.962 55.803 0.077 0.000 0.801 74 Q CB 1.053 29.828 28.738 0.063 0.000 1.455 74 Q HN 0.084 nan 8.270 nan 0.000 0.398 75 D N 2.030 122.436 120.400 0.011 0.000 2.441 75 D HA 0.051 4.669 4.640 -0.037 0.000 0.243 75 D C 0.146 176.454 176.300 0.013 0.000 1.257 75 D CA 0.578 54.567 54.000 -0.019 0.000 1.027 75 D CB 0.635 41.415 40.800 -0.033 0.000 1.084 75 D HN 0.334 nan 8.370 nan 0.000 0.514 76 K N 0.560 120.979 120.400 0.031 0.000 2.225 76 K HA 0.200 4.498 4.320 -0.037 0.000 0.204 76 K C 0.639 177.283 176.600 0.074 0.000 1.047 76 K CA 0.138 56.459 56.287 0.057 0.000 0.970 76 K CB 0.647 33.197 32.500 0.083 0.000 0.939 76 K HN 0.150 nan 8.250 nan 0.000 0.472 77 A N 2.363 125.224 122.820 0.068 0.000 2.293 77 A HA 0.489 4.787 4.320 -0.037 0.000 0.312 77 A C -0.393 177.293 177.584 0.169 0.000 1.309 77 A CA -0.623 51.495 52.037 0.135 0.000 0.839 77 A CB 0.446 19.402 19.000 -0.074 0.000 1.155 77 A HN 0.073 nan 8.150 nan 0.000 0.501 78 V N 0.558 120.581 119.914 0.183 0.000 3.001 78 V HA 0.912 5.010 4.120 -0.037 0.000 0.314 78 V C -0.930 175.184 176.094 0.033 0.000 1.099 78 V CA -1.064 61.303 62.300 0.111 0.000 0.989 78 V CB 1.716 33.540 31.823 0.002 0.000 1.040 78 V HN 0.848 nan 8.190 nan 0.000 0.434 79 L N 2.910 124.091 121.223 -0.070 0.000 2.386 79 L HA 0.904 5.222 4.340 -0.037 0.000 0.271 79 L C -0.393 176.366 176.870 -0.186 0.000 0.993 79 L CA -0.019 54.656 54.840 -0.276 0.000 0.819 79 L CB 1.568 43.221 42.059 -0.677 0.000 1.294 79 L HN 1.128 nan 8.230 nan 0.000 0.414 80 K N 2.939 123.226 120.400 -0.189 0.000 2.556 80 K HA 0.910 5.208 4.320 -0.037 0.000 0.289 80 K C -0.208 176.307 176.600 -0.142 0.000 1.040 80 K CA -0.592 55.622 56.287 -0.121 0.000 0.894 80 K CB 0.788 33.256 32.500 -0.053 0.000 1.547 80 K HN 1.079 nan 8.250 nan 0.000 0.417 81 G N -0.626 108.118 108.800 -0.094 0.000 2.693 81 G HA2 0.194 4.132 3.960 -0.037 0.000 0.226 81 G HA3 0.194 4.132 3.960 -0.037 0.000 0.226 81 G C 0.592 175.435 174.900 -0.096 0.000 1.354 81 G CA 0.424 45.480 45.100 -0.074 0.000 0.873 81 G HN 1.883 nan 8.290 nan 0.000 0.562 82 G N -0.823 107.959 108.800 -0.030 0.000 2.583 82 G HA2 -0.063 3.875 3.960 -0.037 0.000 0.292 82 G HA3 -0.063 3.875 3.960 -0.037 0.000 0.292 82 G C -0.312 174.594 174.900 0.010 0.000 1.203 82 G CA 1.651 46.767 45.100 0.027 0.000 0.987 82 G HN 1.603 nan 8.290 nan 0.000 0.554 83 P HA 0.232 nan 4.420 nan 0.000 0.249 83 P C 0.731 177.989 177.300 -0.069 0.000 1.229 83 P CA 0.343 63.430 63.100 -0.022 0.000 0.788 83 P CB 0.018 31.716 31.700 -0.003 0.000 1.072 84 L N 0.671 121.816 121.223 -0.129 0.000 2.350 84 L HA 0.343 4.661 4.340 -0.037 0.000 0.275 84 L C 0.358 177.230 176.870 0.004 0.000 1.099 84 L CA -0.278 54.493 54.840 -0.115 0.000 0.808 84 L CB 0.431 42.319 42.059 -0.285 0.000 1.149 84 L HN -0.225 nan 8.230 nan 0.000 0.442 85 D N 2.505 122.961 120.400 0.094 0.000 2.344 85 D HA 0.527 5.145 4.640 -0.037 0.000 0.239 85 D C 0.480 176.844 176.300 0.107 0.000 1.064 85 D CA 0.396 54.440 54.000 0.073 0.000 0.829 85 D CB 1.985 42.817 40.800 0.054 0.000 1.129 85 D HN 0.780 nan 8.370 nan 0.000 0.506 86 G N 2.458 111.286 108.800 0.046 0.000 2.545 86 G HA2 -0.169 3.769 3.960 -0.037 0.000 0.216 86 G HA3 -0.169 3.769 3.960 -0.037 0.000 0.216 86 G C -0.584 174.341 174.900 0.041 0.000 1.314 86 G CA -0.673 44.428 45.100 0.002 0.000 0.906 86 G HN 0.475 nan 8.290 nan 0.000 0.563 87 T N 0.513 115.038 114.554 -0.048 0.000 2.841 87 T HA 0.640 4.968 4.350 -0.037 0.000 0.283 87 T C -1.347 173.274 174.700 -0.132 0.000 1.000 87 T CA -0.141 61.941 62.100 -0.031 0.000 0.977 87 T CB 1.562 70.373 68.868 -0.095 0.000 0.979 87 T HN 0.542 nan 8.240 nan 0.000 0.446 88 Y N 1.600 121.789 120.300 -0.184 0.000 2.341 88 Y HA 0.492 5.019 4.550 -0.038 0.000 0.338 88 Y C 0.739 176.511 175.900 -0.212 0.000 0.965 88 Y CA -1.132 56.849 58.100 -0.198 0.000 1.108 88 Y CB 1.306 39.682 38.460 -0.141 0.000 1.180 88 Y HN 0.341 nan 8.280 nan 0.000 0.458 89 R N 2.712 122.984 120.500 -0.380 0.000 2.297 89 R HA 0.378 4.696 4.340 -0.037 0.000 0.308 89 R C -0.929 175.240 176.300 -0.217 0.000 1.029 89 R CA -1.144 54.714 56.100 -0.403 0.000 0.929 89 R CB 1.250 31.041 30.300 -0.848 0.000 1.046 89 R HN 0.541 nan 8.270 nan 0.000 0.461 90 L N 4.699 125.872 121.223 -0.083 0.000 2.462 90 L HA 0.008 4.325 4.340 -0.037 0.000 0.272 90 L C 0.620 177.398 176.870 -0.152 0.000 1.166 90 L CA 0.672 55.300 54.840 -0.355 0.000 0.880 90 L CB 0.491 42.209 42.059 -0.567 0.000 1.142 90 L HN 0.723 nan 8.230 nan 0.000 0.473 91 I N 2.705 123.256 120.570 -0.032 0.000 3.883 91 I HA 0.190 4.338 4.170 -0.037 0.000 0.305 91 I C -0.299 175.915 176.117 0.162 0.000 1.247 91 I CA 0.548 61.954 61.300 0.176 0.000 1.350 91 I CB 0.160 38.346 38.000 0.309 0.000 1.194 91 I HN 0.954 nan 8.210 nan 0.000 0.441 92 Q N 0.941 120.793 119.800 0.086 0.000 2.776 92 Q HA 0.405 4.723 4.340 -0.037 0.000 0.289 92 Q C -1.387 174.723 176.000 0.183 0.000 0.912 92 Q CA -0.774 55.139 55.803 0.183 0.000 0.789 92 Q CB 1.218 30.014 28.738 0.096 0.000 1.498 92 Q HN 0.100 nan 8.270 nan 0.000 0.408 93 F N -1.167 118.898 119.950 0.192 0.000 2.613 93 F HA 0.949 5.459 4.527 -0.029 0.000 0.314 93 F C -0.981 174.852 175.800 0.055 0.000 1.075 93 F CA -0.538 57.481 58.000 0.033 0.000 0.945 93 F CB 1.933 40.907 39.000 -0.044 0.000 1.310 93 F HN 0.930 nan 8.300 nan 0.000 0.467 94 H N -0.797 118.404 119.070 0.218 0.000 2.932 94 H HA 0.611 5.148 4.556 -0.031 0.000 0.307 94 H C -2.303 172.887 175.328 -0.230 0.000 1.391 94 H CA -1.083 54.949 56.048 -0.027 0.000 1.130 94 H CB 1.562 31.297 29.762 -0.045 0.000 1.836 94 H HN 0.655 nan 8.280 nan 0.000 0.522 95 F N -0.280 119.635 119.950 -0.059 0.000 2.631 95 F HA 0.532 5.033 4.527 -0.044 0.000 0.328 95 F C 0.122 175.938 175.800 0.027 0.000 1.067 95 F CA -0.650 57.405 58.000 0.092 0.000 0.969 95 F CB 1.740 40.953 39.000 0.355 0.000 1.332 95 F HN 0.418 nan 8.300 nan 0.000 0.490 96 H N -0.091 119.339 119.070 0.600 0.000 2.667 96 H HA 0.346 4.883 4.556 -0.032 0.000 0.353 96 H C -1.574 174.077 175.328 0.539 0.000 1.072 96 H CA -0.915 55.340 56.048 0.344 0.000 1.214 96 H CB 2.050 31.981 29.762 0.281 0.000 1.600 96 H HN 0.803 nan 8.280 nan 0.000 0.527 97 W N 1.705 123.254 121.300 0.415 0.000 3.042 97 W HA 0.693 5.320 4.660 -0.055 0.000 0.342 97 W C -0.729 176.001 176.519 0.351 0.000 1.240 97 W CA -1.317 56.223 57.345 0.326 0.000 1.166 97 W CB 0.484 30.142 29.460 0.330 0.000 1.469 97 W HN 0.684 nan 8.180 nan 0.000 0.579 98 G N -0.230 108.849 108.800 0.465 0.000 2.705 98 G HA2 0.426 4.364 3.960 -0.037 0.000 0.299 98 G HA3 0.426 4.364 3.960 -0.037 0.000 0.299 98 G C 0.218 175.359 174.900 0.400 0.000 1.315 98 G CA -0.409 44.932 45.100 0.402 0.000 1.045 98 G HN 0.941 nan 8.290 nan 0.000 0.517 99 S N -1.572 114.318 115.700 0.316 0.000 2.528 99 S HA 0.319 4.767 4.470 -0.037 0.000 0.219 99 S C 0.611 175.323 174.600 0.186 0.000 0.985 99 S CA 0.006 58.356 58.200 0.249 0.000 0.914 99 S CB -0.284 63.042 63.200 0.211 0.000 0.776 99 S HN 0.309 nan 8.310 nan 0.000 0.526 100 L N 0.646 121.971 121.223 0.170 0.000 2.376 100 L HA 0.485 4.803 4.340 -0.037 0.000 0.258 100 L C -0.158 176.765 176.870 0.087 0.000 1.013 100 L CA -0.942 53.964 54.840 0.110 0.000 0.822 100 L CB 1.636 43.750 42.059 0.091 0.000 1.388 100 L HN -0.183 nan 8.230 nan 0.000 0.413 101 D N 1.262 121.693 120.400 0.052 0.000 2.218 101 D HA -0.098 4.520 4.640 -0.037 0.000 0.204 101 D C 1.797 178.099 176.300 0.003 0.000 0.976 101 D CA 1.399 55.418 54.000 0.031 0.000 0.853 101 D CB 0.042 40.850 40.800 0.015 0.000 0.939 101 D HN 0.832 nan 8.370 nan 0.000 0.481 102 G N -0.019 108.777 108.800 -0.006 0.000 2.776 102 G HA2 -0.083 3.855 3.960 -0.037 0.000 0.209 102 G HA3 -0.083 3.855 3.960 -0.037 0.000 0.209 102 G C 0.531 175.377 174.900 -0.090 0.000 1.145 102 G CA 0.225 45.297 45.100 -0.046 0.000 0.791 102 G HN 0.400 nan 8.290 nan 0.000 0.530 103 Q N -3.693 116.054 119.800 -0.089 0.000 2.590 103 Q HA 0.589 4.907 4.340 -0.037 0.000 0.295 103 Q C 0.115 175.939 176.000 -0.293 0.000 0.973 103 Q CA -0.486 55.161 55.803 -0.261 0.000 0.768 103 Q CB 1.401 30.038 28.738 -0.167 0.000 1.479 103 Q HN 0.408 nan 8.270 nan 0.000 0.419 104 G N 0.497 108.823 108.800 -0.789 0.000 3.211 104 G HA2 -0.173 3.765 3.960 -0.037 0.000 0.202 104 G HA3 -0.173 3.765 3.960 -0.037 0.000 0.202 104 G C 0.093 174.791 174.900 -0.336 0.000 1.035 104 G CA 0.087 44.882 45.100 -0.508 0.000 0.846 104 G HN 1.151 nan 8.290 nan 0.000 0.464 105 S N 0.453 116.032 115.700 -0.202 0.000 2.614 105 S HA 0.614 5.062 4.470 -0.037 0.000 0.265 105 S C 0.828 175.449 174.600 0.035 0.000 1.303 105 S CA 0.657 58.929 58.200 0.119 0.000 1.000 105 S CB 2.066 65.497 63.200 0.385 0.000 0.935 105 S HN 0.393 nan 8.310 nan 0.000 0.551 106 E N 0.453 120.783 120.200 0.217 0.000 2.110 106 E HA 0.059 4.387 4.350 -0.037 0.000 0.193 106 E C -0.118 176.513 176.600 0.052 0.000 0.950 106 E CA 0.356 56.841 56.400 0.142 0.000 0.840 106 E CB -0.176 29.557 29.700 0.054 0.000 0.809 106 E HN 0.765 nan 8.360 nan 0.000 0.465 107 H N 0.728 119.941 119.070 0.238 0.000 2.615 107 H HA 0.147 4.680 4.556 -0.037 0.000 0.363 107 H C 0.030 175.539 175.328 0.302 0.000 1.148 107 H CA 0.492 56.682 56.048 0.236 0.000 1.401 107 H CB 0.945 30.886 29.762 0.298 0.000 1.461 107 H HN 0.032 nan 8.280 nan 0.000 0.588 108 T N -1.067 113.612 114.554 0.209 0.000 2.906 108 T HA 0.602 4.930 4.350 -0.037 0.000 0.295 108 T C -0.905 173.762 174.700 -0.055 0.000 1.075 108 T CA -1.028 61.079 62.100 0.012 0.000 1.005 108 T CB 1.221 70.052 68.868 -0.062 0.000 1.136 108 T HN 0.271 nan 8.240 nan 0.000 0.498 109 V N 2.391 122.214 119.914 -0.152 0.000 2.350 109 V HA 0.358 4.456 4.120 -0.037 0.000 0.285 109 V C -0.454 175.547 176.094 -0.155 0.000 1.014 109 V CA -0.628 61.562 62.300 -0.185 0.000 0.831 109 V CB 0.727 32.492 31.823 -0.097 0.000 1.000 109 V HN 1.115 nan 8.190 nan 0.000 0.433 110 D N 4.852 125.161 120.400 -0.151 0.000 2.708 110 D HA -0.179 4.439 4.640 -0.037 0.000 0.236 110 D C 1.049 177.295 176.300 -0.090 0.000 1.146 110 D CA 0.923 54.869 54.000 -0.091 0.000 0.662 110 D CB -0.452 40.321 40.800 -0.045 0.000 1.059 110 D HN 0.817 nan 8.370 nan 0.000 0.428 111 K N -2.705 117.633 120.400 -0.103 0.000 3.547 111 K HA -0.255 4.043 4.320 -0.037 0.000 0.309 111 K C 0.553 177.073 176.600 -0.135 0.000 1.324 111 K CA 1.263 57.491 56.287 -0.098 0.000 0.988 111 K CB -1.337 31.120 32.500 -0.072 0.000 1.261 111 K HN 0.581 nan 8.250 nan 0.000 0.444 112 K N 2.379 122.670 120.400 -0.183 0.000 2.339 112 K HA 0.123 4.421 4.320 -0.037 0.000 0.286 112 K C -0.423 175.967 176.600 -0.350 0.000 1.050 112 K CA 0.128 56.246 56.287 -0.282 0.000 0.956 112 K CB 0.500 32.779 32.500 -0.368 0.000 0.990 112 K HN -0.017 nan 8.250 nan 0.000 0.475 113 K N 3.683 123.879 120.400 -0.341 0.000 2.185 113 K HA 0.188 4.486 4.320 -0.037 0.000 0.269 113 K C -0.880 175.500 176.600 -0.367 0.000 0.987 113 K CA -0.611 55.489 56.287 -0.311 0.000 0.865 113 K CB 0.949 33.266 32.500 -0.305 0.000 1.090 113 K HN 0.398 nan 8.250 nan 0.000 0.450 114 Y N 0.014 120.191 120.300 -0.204 0.000 2.392 114 Y HA 0.159 4.686 4.550 -0.038 0.000 0.323 114 Y C 1.462 177.330 175.900 -0.053 0.000 1.291 114 Y CA -0.104 57.933 58.100 -0.105 0.000 1.345 114 Y CB 1.026 39.467 38.460 -0.032 0.000 1.320 114 Y HN 0.737 nan 8.280 nan 0.000 0.518 115 A N 0.809 123.742 122.820 0.187 0.000 2.067 115 A HA 0.354 4.652 4.320 -0.037 0.000 0.219 115 A C 0.778 178.478 177.584 0.195 0.000 1.158 115 A CA 1.615 53.727 52.037 0.125 0.000 0.661 115 A CB -0.560 18.499 19.000 0.098 0.000 0.801 115 A HN 0.776 nan 8.150 nan 0.000 0.452 116 A N -1.856 121.132 122.820 0.280 0.000 2.511 116 A HA 0.657 4.955 4.320 -0.037 0.000 0.293 116 A C -1.074 176.761 177.584 0.418 0.000 1.098 116 A CA -0.133 52.134 52.037 0.384 0.000 0.643 116 A CB 0.589 19.847 19.000 0.430 0.000 1.302 116 A HN 0.238 nan 8.150 nan 0.000 0.446 117 E N -0.200 120.270 120.200 0.450 0.000 2.321 117 E HA 0.501 4.829 4.350 -0.037 0.000 0.281 117 E C -2.086 174.618 176.600 0.173 0.000 0.910 117 E CA -0.634 55.947 56.400 0.302 0.000 0.770 117 E CB 1.786 31.645 29.700 0.265 0.000 1.225 117 E HN 0.841 nan 8.360 nan 0.000 0.417 118 L N 4.431 125.678 121.223 0.040 0.000 2.307 118 L HA 0.448 4.766 4.340 -0.037 0.000 0.282 118 L C -1.462 175.329 176.870 -0.132 0.000 1.051 118 L CA -0.056 54.604 54.840 -0.301 0.000 0.804 118 L CB 1.007 42.860 42.059 -0.344 0.000 1.197 118 L HN 0.631 nan 8.230 nan 0.000 0.431 119 H N 5.518 124.423 119.070 -0.276 0.000 2.708 119 H HA 0.455 4.988 4.556 -0.038 0.000 0.320 119 H C -1.080 174.135 175.328 -0.188 0.000 0.991 119 H CA -0.837 55.120 56.048 -0.152 0.000 1.243 119 H CB 1.371 31.065 29.762 -0.112 0.000 1.446 119 H HN 0.493 nan 8.280 nan 0.000 0.502 120 L N 4.583 125.852 121.223 0.075 0.000 2.255 120 L HA 0.269 4.587 4.340 -0.037 0.000 0.289 120 L C -0.379 176.496 176.870 0.009 0.000 1.046 120 L CA -0.720 54.148 54.840 0.047 0.000 0.816 120 L CB 1.120 43.262 42.059 0.138 0.000 1.197 120 L HN 0.354 nan 8.230 nan 0.000 0.427 121 V N 2.894 122.769 119.914 -0.064 0.000 2.407 121 V HA 0.358 4.456 4.120 -0.037 0.000 0.278 121 V C -0.472 175.549 176.094 -0.122 0.000 1.037 121 V CA -0.619 61.698 62.300 0.028 0.000 0.900 121 V CB 0.831 32.766 31.823 0.188 0.000 0.983 121 V HN 0.632 nan 8.190 nan 0.000 0.459 122 H N 3.281 122.445 119.070 0.156 0.000 2.690 122 H HA 0.631 5.166 4.556 -0.034 0.000 0.368 122 H C -0.763 174.780 175.328 0.358 0.000 1.150 122 H CA -0.749 55.406 56.048 0.179 0.000 1.174 122 H CB 1.519 31.338 29.762 0.094 0.000 1.684 122 H HN 0.784 nan 8.280 nan 0.000 0.538 123 W N 1.100 122.620 121.300 0.367 0.000 2.666 123 W HA 0.431 5.068 4.660 -0.038 0.000 0.334 123 W C -0.580 175.927 176.519 -0.021 0.000 1.051 123 W CA -0.921 56.560 57.345 0.227 0.000 1.224 123 W CB 0.880 30.475 29.460 0.225 0.000 1.405 123 W HN 0.457 nan 8.180 nan 0.000 0.513 124 N N 3.248 121.884 118.700 -0.106 0.000 2.434 124 N HA -0.031 4.687 4.740 -0.037 0.000 0.268 124 N C 0.679 176.092 175.510 -0.162 0.000 1.256 124 N CA 0.637 53.287 53.050 -0.668 0.000 0.914 124 N CB 0.828 38.983 38.487 -0.554 0.000 1.088 124 N HN 0.542 nan 8.380 nan 0.000 0.478 128 Y N 1.599 121.945 120.300 0.076 0.000 2.485 128 Y HA 0.358 4.886 4.550 -0.037 0.000 0.260 128 Y C 1.770 177.703 175.900 0.055 0.000 1.173 128 Y CA 0.392 58.523 58.100 0.051 0.000 1.252 128 Y CB 1.135 39.605 38.460 0.016 0.000 1.123 128 Y HN 0.441 nan 8.280 nan 0.000 0.524 129 G N 0.756 109.702 108.800 0.244 0.000 2.990 129 G HA2 -0.355 3.583 3.960 -0.037 0.000 0.225 129 G HA3 -0.355 3.583 3.960 -0.037 0.000 0.225 129 G C -0.004 174.891 174.900 -0.009 0.000 1.304 129 G CA 0.789 45.988 45.100 0.164 0.000 0.816 129 G HN 0.498 nan 8.290 nan 0.000 0.528 130 D N -2.011 118.190 120.400 -0.331 0.000 2.643 130 D HA 0.564 5.182 4.640 -0.037 0.000 0.283 130 D C 0.573 176.284 176.300 -0.983 0.000 1.242 130 D CA -0.224 53.210 54.000 -0.944 0.000 0.863 130 D CB -0.112 40.430 40.800 -0.431 0.000 1.382 130 D HN 0.282 nan 8.370 nan 0.000 0.444 131 F N 0.805 119.985 119.950 -1.283 0.000 2.095 131 F HA 0.067 4.575 4.527 -0.031 0.000 0.298 131 F C 2.202 177.808 175.800 -0.324 0.000 1.104 131 F CA 2.533 60.084 58.000 -0.748 0.000 1.232 131 F CB -0.473 38.201 39.000 -0.544 0.000 0.987 131 F HN 0.514 nan 8.300 nan 0.000 0.475 132 G N 0.365 109.069 108.800 -0.159 0.000 2.440 132 G HA2 -0.262 3.676 3.960 -0.037 0.000 0.218 132 G HA3 -0.262 3.676 3.960 -0.037 0.000 0.218 132 G C 1.802 176.572 174.900 -0.217 0.000 1.154 132 G CA 0.818 45.836 45.100 -0.137 0.000 0.767 132 G HN 0.197 nan 8.290 nan 0.000 0.552 133 K N 0.684 120.961 120.400 -0.205 0.000 2.167 133 K HA 0.174 4.472 4.320 -0.037 0.000 0.203 133 K C 2.904 179.341 176.600 -0.271 0.000 1.052 133 K CA 0.939 57.119 56.287 -0.179 0.000 0.956 133 K CB -0.514 31.937 32.500 -0.082 0.000 0.735 133 K HN 0.257 nan 8.250 nan 0.000 0.451 134 A N 1.449 124.117 122.820 -0.253 0.000 1.908 134 A HA -0.127 4.171 4.320 -0.037 0.000 0.218 134 A C 2.028 179.395 177.584 -0.362 0.000 1.181 134 A CA 1.842 53.740 52.037 -0.231 0.000 0.627 134 A CB -0.732 18.268 19.000 0.000 0.000 0.818 134 A HN 0.160 nan 8.150 nan 0.000 0.445 135 V N -3.042 116.592 119.914 -0.466 0.000 3.611 135 V HA 0.048 4.146 4.120 -0.037 0.000 0.281 135 V C 0.804 176.740 176.094 -0.264 0.000 1.247 135 V CA 1.009 63.073 62.300 -0.394 0.000 1.198 135 V CB -0.605 30.916 31.823 -0.504 0.000 0.977 135 V HN 0.492 nan 8.190 nan 0.000 0.445 136 Q N 0.142 119.770 119.800 -0.286 0.000 2.159 136 Q HA 0.368 4.686 4.340 -0.037 0.000 0.217 136 Q C -0.193 175.643 176.000 -0.274 0.000 0.818 136 Q CA 0.190 55.856 55.803 -0.228 0.000 1.008 136 Q CB 1.021 29.637 28.738 -0.204 0.000 1.148 136 Q HN 0.732 nan 8.270 nan 0.000 0.491 137 Q N 0.533 120.127 119.800 -0.343 0.000 2.375 137 Q HA 0.320 4.638 4.340 -0.037 0.000 0.271 137 Q C -1.967 173.937 176.000 -0.159 0.000 1.074 137 Q CA -1.918 53.672 55.803 -0.354 0.000 0.808 137 Q CB 2.006 30.245 28.738 -0.831 0.000 1.327 137 Q HN -0.137 nan 8.270 nan 0.000 0.441 138 P HA -0.141 nan 4.420 nan 0.000 0.222 138 P C 0.067 177.392 177.300 0.042 0.000 1.147 138 P CA 1.357 64.454 63.100 -0.004 0.000 0.790 138 P CB 0.374 32.084 31.700 0.016 0.000 0.780 139 D N -1.497 118.960 120.400 0.095 0.000 2.696 139 D HA 0.159 4.777 4.640 -0.037 0.000 0.269 139 D C 1.534 178.016 176.300 0.304 0.000 1.319 139 D CA -0.529 53.591 54.000 0.200 0.000 0.826 139 D CB -0.906 40.031 40.800 0.229 0.000 1.086 139 D HN 0.012 nan 8.370 nan 0.000 0.481 140 G N 0.143 109.037 108.800 0.157 0.000 2.464 140 G HA2 0.155 4.093 3.960 -0.037 0.000 0.217 140 G HA3 0.155 4.093 3.960 -0.037 0.000 0.217 140 G C 0.600 175.652 174.900 0.253 0.000 1.138 140 G CA 0.320 45.512 45.100 0.153 0.000 0.793 140 G HN 0.294 nan 8.290 nan 0.000 0.539 141 L N -0.685 120.693 121.223 0.257 0.000 2.309 141 L HA 0.774 5.092 4.340 -0.037 0.000 0.261 141 L C -0.698 176.260 176.870 0.146 0.000 1.021 141 L CA -1.225 53.788 54.840 0.288 0.000 0.823 141 L CB 2.496 44.615 42.059 0.101 0.000 1.366 141 L HN -0.003 nan 8.230 nan 0.000 0.423 142 A N 1.400 124.237 122.820 0.028 0.000 2.375 142 A HA 0.754 5.052 4.320 -0.037 0.000 0.295 142 A C -1.273 176.160 177.584 -0.251 0.000 1.066 142 A CA -0.430 51.381 52.037 -0.375 0.000 0.722 142 A CB 1.621 20.115 19.000 -0.843 0.000 1.206 142 A HN 0.322 nan 8.150 nan 0.000 0.435 143 V N 3.179 122.773 119.914 -0.535 0.000 2.448 143 V HA 0.423 4.521 4.120 -0.037 0.000 0.295 143 V C -0.586 175.273 176.094 -0.391 0.000 1.025 143 V CA -0.559 61.427 62.300 -0.525 0.000 0.859 143 V CB 1.459 32.567 31.823 -1.192 0.000 0.988 143 V HN 0.819 nan 8.190 nan 0.000 0.431 144 L N 5.094 126.263 121.223 -0.091 0.000 2.260 144 L HA 0.786 5.104 4.340 -0.037 0.000 0.289 144 L C 0.570 177.501 176.870 0.103 0.000 1.057 144 L CA 0.357 55.183 54.840 -0.025 0.000 0.811 144 L CB 0.747 42.820 42.059 0.023 0.000 1.184 144 L HN 0.717 nan 8.230 nan 0.000 0.429 145 G N 5.698 114.598 108.800 0.167 0.000 2.343 145 G HA2 0.626 4.564 3.960 -0.037 0.000 0.319 145 G HA3 0.626 4.564 3.960 -0.037 0.000 0.319 145 G C -1.149 173.721 174.900 -0.050 0.000 1.126 145 G CA -0.340 44.907 45.100 0.244 0.000 0.889 145 G HN 0.475 nan 8.290 nan 0.000 0.457 146 I N 1.780 122.302 120.570 -0.079 0.000 2.499 146 I HA 0.369 4.517 4.170 -0.037 0.000 0.288 146 I C -0.676 175.350 176.117 -0.153 0.000 1.048 146 I CA -0.639 60.573 61.300 -0.147 0.000 1.062 146 I CB 1.690 39.673 38.000 -0.028 0.000 1.238 146 I HN 0.275 nan 8.210 nan 0.000 0.426 147 F N 5.842 125.760 119.950 -0.053 0.000 2.418 147 F HA 0.469 4.973 4.527 -0.037 0.000 0.341 147 F C 0.014 175.747 175.800 -0.112 0.000 1.120 147 F CA -0.332 57.545 58.000 -0.206 0.000 1.232 147 F CB 0.479 38.960 39.000 -0.866 0.000 1.175 147 F HN 0.125 nan 8.300 nan 0.000 0.569 148 L N 3.013 124.372 121.223 0.227 0.000 2.362 148 L HA 0.451 4.769 4.340 -0.037 0.000 0.275 148 L C -0.427 176.583 176.870 0.234 0.000 0.998 148 L CA -0.689 54.270 54.840 0.199 0.000 0.820 148 L CB 1.818 44.005 42.059 0.213 0.000 1.270 148 L HN 0.601 nan 8.230 nan 0.000 0.415 149 K N 1.959 122.475 120.400 0.193 0.000 2.328 149 K HA 0.809 5.107 4.320 -0.037 0.000 0.246 149 K C -1.245 175.408 176.600 0.090 0.000 0.955 149 K CA -0.915 55.492 56.287 0.199 0.000 0.817 149 K CB 2.131 34.779 32.500 0.246 0.000 1.208 149 K HN 0.166 nan 8.250 nan 0.000 0.432 150 V N 1.878 121.825 119.914 0.055 0.000 2.432 150 V HA 0.482 4.580 4.120 -0.037 0.000 0.271 150 V C 0.521 176.624 176.094 0.015 0.000 1.046 150 V CA 0.690 62.997 62.300 0.012 0.000 0.945 150 V CB 0.344 32.165 31.823 -0.004 0.000 0.992 150 V HN 1.110 nan 8.190 nan 0.000 0.471 151 G N 3.661 112.465 108.800 0.006 0.000 3.074 151 G HA2 0.201 4.139 3.960 -0.037 0.000 0.127 151 G HA3 0.201 4.139 3.960 -0.037 0.000 0.127 151 G C -0.239 174.662 174.900 0.001 0.000 1.216 151 G CA -0.104 45.001 45.100 0.008 0.000 1.390 151 G HN 0.540 nan 8.290 nan 0.000 0.676 152 S N 0.838 116.542 115.700 0.007 0.000 2.592 152 S HA 0.611 5.059 4.470 -0.037 0.000 0.271 152 S C 0.670 175.270 174.600 0.001 0.000 1.326 152 S CA 0.202 58.405 58.200 0.004 0.000 1.024 152 S CB 1.300 64.506 63.200 0.010 0.000 0.921 152 S HN 1.151 nan 8.310 nan 0.000 0.527 153 A N 1.699 124.518 122.820 -0.002 0.000 2.386 153 A HA 0.446 4.744 4.320 -0.037 0.000 0.248 153 A C 0.152 177.745 177.584 0.014 0.000 1.082 153 A CA -0.199 51.835 52.037 -0.005 0.000 0.789 153 A CB 0.068 19.065 19.000 -0.005 0.000 1.025 153 A HN 0.569 nan 8.150 nan 0.000 0.490 154 K N 2.255 122.668 120.400 0.022 0.000 2.334 154 K HA 0.454 4.752 4.320 -0.037 0.000 0.265 154 K C -2.320 174.324 176.600 0.073 0.000 1.039 154 K CA -2.225 54.094 56.287 0.054 0.000 0.920 154 K CB 1.083 33.628 32.500 0.075 0.000 1.160 154 K HN 0.273 nan 8.250 nan 0.000 0.451 155 P HA -0.142 nan 4.420 nan 0.000 0.215 155 P C 0.885 178.256 177.300 0.118 0.000 1.157 155 P CA 1.300 64.445 63.100 0.074 0.000 0.874 155 P CB 0.233 31.964 31.700 0.052 0.000 0.790 156 G N -0.973 107.903 108.800 0.127 0.000 2.586 156 G HA2 -0.183 3.755 3.960 -0.037 0.000 0.215 156 G HA3 -0.183 3.755 3.960 -0.037 0.000 0.215 156 G C 1.262 176.382 174.900 0.366 0.000 1.128 156 G CA 0.231 45.438 45.100 0.178 0.000 0.774 156 G HN 0.247 nan 8.290 nan 0.000 0.543 157 L N -0.716 120.689 121.223 0.303 0.000 2.515 157 L HA 0.346 4.664 4.340 -0.037 0.000 0.223 157 L C 2.424 179.451 176.870 0.262 0.000 1.079 157 L CA 0.841 55.888 54.840 0.345 0.000 0.857 157 L CB 0.124 42.326 42.059 0.239 0.000 1.050 157 L HN 0.138 nan 8.230 nan 0.000 0.476 158 Q N 0.587 120.505 119.800 0.196 0.000 2.135 158 Q HA -0.284 4.034 4.340 -0.037 0.000 0.204 158 Q C 2.206 178.303 176.000 0.161 0.000 0.981 158 Q CA 2.111 57.995 55.803 0.135 0.000 0.856 158 Q CB -0.212 28.584 28.738 0.097 0.000 0.902 158 Q HN 0.532 nan 8.270 nan 0.000 0.425 159 K N -1.199 119.358 120.400 0.263 0.000 2.097 159 K HA -0.103 4.195 4.320 -0.037 0.000 0.206 159 K C 1.727 178.509 176.600 0.303 0.000 1.049 159 K CA 1.318 57.786 56.287 0.302 0.000 0.933 159 K CB 0.005 32.759 32.500 0.422 0.000 0.717 159 K HN 0.125 nan 8.250 nan 0.000 0.442 160 V N 0.235 120.280 119.914 0.219 0.000 2.323 160 V HA -0.201 3.897 4.120 -0.037 0.000 0.244 160 V C 2.220 178.170 176.094 -0.241 0.000 1.041 160 V CA 1.409 63.633 62.300 -0.128 0.000 1.025 160 V CB -0.085 31.685 31.823 -0.089 0.000 0.656 160 V HN 0.150 nan 8.190 nan 0.000 0.451 161 V N 0.311 120.188 119.914 -0.060 0.000 2.332 161 V HA -0.270 3.828 4.120 -0.037 0.000 0.248 161 V C 2.147 178.179 176.094 -0.102 0.000 1.055 161 V CA 2.224 64.483 62.300 -0.068 0.000 1.038 161 V CB -0.671 31.165 31.823 0.021 0.000 0.651 161 V HN 0.581 nan 8.190 nan 0.000 0.450 162 D N -0.758 119.618 120.400 -0.040 0.000 2.348 162 D HA -0.066 4.552 4.640 -0.037 0.000 0.216 162 D C 1.780 178.044 176.300 -0.059 0.000 0.970 162 D CA 0.833 54.814 54.000 -0.031 0.000 0.889 162 D CB 0.420 41.230 40.800 0.017 0.000 0.912 162 D HN 0.388 nan 8.370 nan 0.000 0.524 163 V N 0.443 120.288 119.914 -0.115 0.000 3.590 163 V HA 0.037 4.135 4.120 -0.037 0.000 0.265 163 V C 2.044 177.981 176.094 -0.262 0.000 1.239 163 V CA 0.226 62.437 62.300 -0.148 0.000 1.117 163 V CB 0.019 31.761 31.823 -0.135 0.000 0.818 163 V HN 0.101 nan 8.190 nan 0.000 0.451 164 L N -0.311 120.710 121.223 -0.336 0.000 2.187 164 L HA -0.149 4.169 4.340 -0.037 0.000 0.213 164 L C 2.142 178.878 176.870 -0.223 0.000 1.100 164 L CA 1.606 56.219 54.840 -0.377 0.000 0.765 164 L CB -0.636 41.169 42.059 -0.423 0.000 0.904 164 L HN 0.355 nan 8.230 nan 0.000 0.437 165 D N -0.287 120.020 120.400 -0.155 0.000 2.264 165 D HA -0.123 4.495 4.640 -0.037 0.000 0.208 165 D C 2.222 178.466 176.300 -0.092 0.000 0.966 165 D CA 1.645 55.584 54.000 -0.102 0.000 0.864 165 D CB 0.153 40.910 40.800 -0.072 0.000 0.933 165 D HN 0.407 nan 8.370 nan 0.000 0.499 166 S N 0.307 115.943 115.700 -0.108 0.000 2.558 166 S HA 0.006 4.454 4.470 -0.037 0.000 0.217 166 S C 1.445 175.985 174.600 -0.099 0.000 0.975 166 S CA -0.260 57.887 58.200 -0.088 0.000 0.912 166 S CB -0.322 62.832 63.200 -0.077 0.000 0.776 166 S HN 0.407 nan 8.310 nan 0.000 0.526 167 I N -2.352 118.138 120.570 -0.132 0.000 3.083 167 I HA 0.500 4.648 4.170 -0.037 0.000 0.336 167 I C 0.965 177.018 176.117 -0.107 0.000 1.497 167 I CA -0.743 60.483 61.300 -0.124 0.000 0.936 167 I CB 0.462 38.361 38.000 -0.169 0.000 1.671 167 I HN -0.052 nan 8.210 nan 0.000 0.535 168 K N 1.794 122.143 120.400 -0.085 0.000 2.103 168 K HA -0.067 4.231 4.320 -0.037 0.000 0.207 168 K C 0.720 177.298 176.600 -0.036 0.000 1.048 168 K CA 1.944 58.193 56.287 -0.062 0.000 0.930 168 K CB 0.070 32.541 32.500 -0.048 0.000 0.716 168 K HN 0.704 nan 8.250 nan 0.000 0.444 169 T N -1.349 113.187 114.554 -0.031 0.000 2.940 169 T HA 0.222 4.550 4.350 -0.037 0.000 0.288 169 T C -0.561 174.131 174.700 -0.014 0.000 1.033 169 T CA -1.117 60.976 62.100 -0.012 0.000 1.033 169 T CB 1.875 70.738 68.868 -0.009 0.000 1.079 169 T HN 0.062 nan 8.240 nan 0.000 0.496 170 K N 0.240 120.641 120.400 0.002 0.000 2.511 170 K HA 0.246 4.544 4.320 -0.037 0.000 0.280 170 K C 1.401 177.981 176.600 -0.032 0.000 1.008 170 K CA 1.372 57.653 56.287 -0.011 0.000 1.050 170 K CB -0.614 31.885 32.500 -0.001 0.000 0.889 170 K HN 1.125 nan 8.250 nan 0.000 0.484 171 G N 3.344 112.118 108.800 -0.045 0.000 2.258 171 G HA2 -0.257 3.681 3.960 -0.037 0.000 0.233 171 G HA3 -0.257 3.681 3.960 -0.037 0.000 0.233 171 G C -0.282 174.590 174.900 -0.046 0.000 1.006 171 G CA 0.069 45.141 45.100 -0.047 0.000 0.620 171 G HN 0.612 nan 8.290 nan 0.000 0.511 172 K N 1.457 121.828 120.400 -0.047 0.000 2.298 172 K HA 0.528 4.826 4.320 -0.037 0.000 0.280 172 K C 0.343 176.903 176.600 -0.066 0.000 1.032 172 K CA 0.626 56.881 56.287 -0.053 0.000 0.958 172 K CB 1.243 33.710 32.500 -0.055 0.000 0.978 172 K HN 0.558 nan 8.250 nan 0.000 0.472 173 S N 0.391 116.053 115.700 -0.064 0.000 2.595 173 S HA 0.828 5.276 4.470 -0.037 0.000 0.281 173 S C -1.250 173.310 174.600 -0.067 0.000 1.117 173 S CA -0.989 57.167 58.200 -0.074 0.000 0.873 173 S CB 2.175 65.339 63.200 -0.059 0.000 1.108 173 S HN 0.648 nan 8.310 nan 0.000 0.477 174 A N 1.086 123.863 122.820 -0.071 0.000 2.515 174 A HA 0.669 4.967 4.320 -0.037 0.000 0.298 174 A C -1.258 176.331 177.584 0.007 0.000 1.059 174 A CA -0.846 51.168 52.037 -0.038 0.000 0.698 174 A CB 0.953 19.921 19.000 -0.053 0.000 1.289 174 A HN 0.825 nan 8.150 nan 0.000 0.404 175 D N 0.911 121.326 120.400 0.024 0.000 2.472 175 D HA 0.186 4.803 4.640 -0.037 0.000 0.248 175 D C -1.247 175.131 176.300 0.131 0.000 1.174 175 D CA 1.459 55.484 54.000 0.042 0.000 0.883 175 D CB 0.341 41.150 40.800 0.015 0.000 1.149 175 D HN 0.317 nan 8.370 nan 0.000 0.488 176 F N 2.513 122.402 119.950 -0.102 0.000 2.769 176 F HA 0.103 4.616 4.527 -0.024 0.000 0.358 176 F C -0.055 175.684 175.800 -0.102 0.000 1.285 176 F CA -0.623 57.310 58.000 -0.111 0.000 1.199 176 F CB 0.582 39.476 39.000 -0.177 0.000 1.558 176 F HN 0.036 nan 8.300 nan 0.000 0.583 177 T N -1.064 113.363 114.554 -0.212 0.000 2.943 177 T HA 0.384 4.712 4.350 -0.037 0.000 0.284 177 T C 0.287 174.852 174.700 -0.225 0.000 1.015 177 T CA -0.528 61.461 62.100 -0.185 0.000 1.042 177 T CB 1.429 70.239 68.868 -0.098 0.000 1.055 177 T HN 0.452 nan 8.240 nan 0.000 0.500 178 N N -1.374 117.243 118.700 -0.139 0.000 2.741 178 N HA -0.179 4.539 4.740 -0.037 0.000 0.250 178 N C -0.974 174.475 175.510 -0.101 0.000 1.115 178 N CA 0.534 53.525 53.050 -0.098 0.000 0.724 178 N CB -1.819 36.615 38.487 -0.088 0.000 1.090 178 N HN 0.659 nan 8.380 nan 0.000 0.558 179 F N 1.559 121.353 119.950 -0.260 0.000 2.410 179 F HA 0.348 4.858 4.527 -0.028 0.000 0.348 179 F C 0.267 176.121 175.800 0.091 0.000 1.106 179 F CA -1.056 56.848 58.000 -0.161 0.000 1.163 179 F CB 0.756 39.627 39.000 -0.215 0.000 1.129 179 F HN -0.041 nan 8.300 nan 0.000 0.516 180 D N 8.559 128.484 120.400 -0.792 0.000 2.396 180 D HA 0.228 4.846 4.640 -0.037 0.000 0.225 180 D C -1.703 174.227 176.300 -0.618 0.000 1.121 180 D CA -2.176 51.546 54.000 -0.464 0.000 0.853 180 D CB 1.753 42.382 40.800 -0.284 0.000 1.043 180 D HN 0.329 nan 8.370 nan 0.000 0.500 181 P HA -0.074 nan 4.420 nan 0.000 0.226 181 P C 1.028 178.373 177.300 0.075 0.000 1.153 181 P CA 0.380 63.494 63.100 0.023 0.000 0.777 181 P CB 0.493 32.134 31.700 -0.098 0.000 0.794 182 R N -0.123 120.432 120.500 0.092 0.000 2.193 182 R HA -0.012 4.306 4.340 -0.037 0.000 0.229 182 R C 2.411 178.732 176.300 0.036 0.000 1.110 182 R CA 1.258 57.423 56.100 0.109 0.000 0.988 182 R CB -0.936 29.407 30.300 0.071 0.000 0.871 182 R HN 0.240 nan 8.270 nan 0.000 0.458 183 G N 0.071 108.859 108.800 -0.020 0.000 2.848 183 G HA2 -0.048 3.890 3.960 -0.037 0.000 0.208 183 G HA3 -0.048 3.890 3.960 -0.037 0.000 0.208 183 G C 1.060 176.008 174.900 0.079 0.000 1.152 183 G CA 0.023 45.129 45.100 0.010 0.000 0.789 183 G HN 0.171 nan 8.290 nan 0.000 0.531 184 L N -0.023 121.254 121.223 0.091 0.000 2.693 184 L HA 0.401 4.719 4.340 -0.037 0.000 0.235 184 L C 0.343 177.259 176.870 0.076 0.000 1.127 184 L CA -0.145 54.764 54.840 0.116 0.000 0.914 184 L CB 0.221 42.332 42.059 0.088 0.000 1.193 184 L HN 0.050 nan 8.230 nan 0.000 0.502 185 L N 1.663 122.920 121.223 0.057 0.000 2.334 185 L HA 0.403 4.721 4.340 -0.037 0.000 0.277 185 L C -1.892 174.990 176.870 0.020 0.000 1.075 185 L CA -1.770 53.088 54.840 0.031 0.000 0.804 185 L CB 0.747 42.813 42.059 0.012 0.000 1.174 185 L HN -0.147 nan 8.230 nan 0.000 0.438 186 P HA 0.173 nan 4.420 nan 0.000 0.279 186 P C -0.066 177.226 177.300 -0.013 0.000 1.282 186 P CA -0.473 62.629 63.100 0.004 0.000 0.788 186 P CB 1.122 32.822 31.700 0.001 0.000 1.139 187 E N -0.492 119.697 120.200 -0.018 0.000 2.031 187 E HA -0.070 4.258 4.350 -0.037 0.000 0.193 187 E C 0.940 177.515 176.600 -0.042 0.000 0.994 187 E CA 1.074 57.458 56.400 -0.028 0.000 0.800 187 E CB -0.300 29.384 29.700 -0.028 0.000 0.752 187 E HN 0.343 nan 8.360 nan 0.000 0.447 188 S N -0.214 115.452 115.700 -0.057 0.000 2.586 188 S HA 0.207 4.655 4.470 -0.037 0.000 0.274 188 S C 0.514 175.075 174.600 -0.064 0.000 1.281 188 S CA -0.506 57.648 58.200 -0.076 0.000 1.035 188 S CB 0.659 63.784 63.200 -0.125 0.000 0.962 188 S HN 0.163 nan 8.310 nan 0.000 0.512 189 L N 2.495 123.691 121.223 -0.045 0.000 2.769 189 L HA 0.278 4.596 4.340 -0.037 0.000 0.240 189 L C -0.028 176.887 176.870 0.076 0.000 1.163 189 L CA -0.246 54.601 54.840 0.011 0.000 0.962 189 L CB -0.019 42.052 42.059 0.020 0.000 1.258 189 L HN 0.558 nan 8.230 nan 0.000 0.513 190 D N 1.321 121.675 120.400 -0.076 0.000 2.506 190 D HA 0.132 4.750 4.640 -0.037 0.000 0.234 190 D C -0.466 175.770 176.300 -0.107 0.000 1.143 190 D CA 0.939 54.833 54.000 -0.177 0.000 0.871 190 D CB 0.631 41.097 40.800 -0.557 0.000 1.190 190 D HN 0.113 nan 8.370 nan 0.000 0.459 191 Y N -1.364 118.910 120.300 -0.044 0.000 2.670 191 Y HA 0.594 5.123 4.550 -0.036 0.000 0.334 191 Y C -1.600 174.261 175.900 -0.064 0.000 1.185 191 Y CA -1.471 56.577 58.100 -0.086 0.000 1.053 191 Y CB 0.984 39.440 38.460 -0.006 0.000 1.298 191 Y HN 0.237 nan 8.280 nan 0.000 0.459 192 W N 0.838 122.418 121.300 0.467 0.000 2.689 192 W HA 0.640 5.277 4.660 -0.038 0.000 0.340 192 W C -0.764 176.031 176.519 0.460 0.000 1.060 192 W CA -0.722 56.825 57.345 0.337 0.000 1.218 192 W CB 2.361 31.982 29.460 0.267 0.000 1.410 192 W HN 0.727 nan 8.180 nan 0.000 0.528 193 T N 2.652 117.577 114.554 0.618 0.000 2.933 193 T HA 0.677 5.005 4.350 -0.037 0.000 0.305 193 T C -1.696 173.278 174.700 0.457 0.000 1.092 193 T CA -0.200 62.182 62.100 0.470 0.000 1.008 193 T CB 1.368 70.452 68.868 0.359 0.000 1.102 193 T HN 0.320 nan 8.240 nan 0.000 0.469 194 Y N 1.774 122.214 120.300 0.233 0.000 2.641 194 Y HA 0.739 5.266 4.550 -0.037 0.000 0.333 194 Y C -3.292 172.742 175.900 0.222 0.000 1.174 194 Y CA -2.542 55.673 58.100 0.191 0.000 1.057 194 Y CB 0.560 39.120 38.460 0.167 0.000 1.322 194 Y HN 0.392 nan 8.280 nan 0.000 0.457 195 P HA 0.474 nan 4.420 nan 0.000 0.282 195 P C -0.425 176.919 177.300 0.073 0.000 1.262 195 P CA 0.494 63.611 63.100 0.029 0.000 0.773 195 P CB 1.817 33.577 31.700 0.100 0.000 0.879 196 G N 1.891 110.739 108.800 0.080 0.000 3.107 196 G HA2 0.668 4.606 3.960 -0.037 0.000 0.233 196 G HA3 0.668 4.606 3.960 -0.037 0.000 0.233 196 G C -0.920 174.159 174.900 0.298 0.000 1.168 196 G CA -0.407 44.870 45.100 0.294 0.000 0.801 196 G HN 0.634 nan 8.290 nan 0.000 0.605 197 S N -1.603 114.364 115.700 0.444 0.000 2.720 197 S HA 0.727 5.175 4.470 -0.037 0.000 0.287 197 S C -0.671 174.177 174.600 0.413 0.000 1.168 197 S CA -0.765 57.616 58.200 0.301 0.000 0.832 197 S CB 1.050 64.366 63.200 0.194 0.000 1.166 197 S HN 0.582 nan 8.310 nan 0.000 0.493 198 L N 1.414 122.771 121.223 0.223 0.000 2.439 198 L HA 0.329 4.647 4.340 -0.037 0.000 0.269 198 L C 1.630 178.635 176.870 0.225 0.000 1.179 198 L CA -0.033 54.947 54.840 0.232 0.000 0.828 198 L CB 0.954 43.071 42.059 0.095 0.000 1.106 198 L HN 1.093 nan 8.230 nan 0.000 0.467 199 T N -3.603 111.129 114.554 0.297 0.000 3.122 199 T HA 0.086 4.414 4.350 -0.037 0.000 0.250 199 T C 0.468 175.251 174.700 0.139 0.000 1.067 199 T CA 0.013 62.258 62.100 0.242 0.000 0.966 199 T CB -0.341 68.691 68.868 0.274 0.000 1.002 199 T HN 0.703 nan 8.240 nan 0.000 0.542 200 T N -0.775 113.698 114.554 -0.135 0.000 2.907 200 T HA 0.632 4.960 4.350 -0.037 0.000 0.292 200 T C -3.381 170.666 174.700 -1.088 0.000 1.043 200 T CA -2.490 59.158 62.100 -0.754 0.000 1.003 200 T CB 1.779 70.324 68.868 -0.539 0.000 1.084 200 T HN -0.233 nan 8.240 nan 0.000 0.483 201 P HA 0.117 nan 4.420 nan 0.000 0.265 201 P C -1.580 175.011 177.300 -1.182 0.000 1.187 201 P CA -1.023 60.886 63.100 -1.986 0.000 0.766 201 P CB 0.093 29.960 31.700 -3.055 0.000 0.820 202 P HA 0.030 nan 4.420 nan 0.000 0.252 202 P C 0.164 177.192 177.300 -0.453 0.000 1.265 202 P CA 0.333 62.961 63.100 -0.786 0.000 0.775 202 P CB -0.156 31.425 31.700 -0.197 0.000 1.128 203 L N -2.572 118.392 121.223 -0.432 0.000 3.839 203 L HA -0.204 4.114 4.340 -0.037 0.000 0.416 203 L C 0.383 177.222 176.870 -0.051 0.000 1.195 203 L CA 0.027 54.757 54.840 -0.184 0.000 0.946 203 L CB -2.250 39.729 42.059 -0.133 0.000 1.891 203 L HN 0.104 nan 8.230 nan 0.000 0.963 204 L N 0.988 122.178 121.223 -0.055 0.000 2.540 204 L HA -0.028 4.290 4.340 -0.037 0.000 0.276 204 L C 1.269 178.149 176.870 0.017 0.000 1.212 204 L CA 0.563 55.390 54.840 -0.020 0.000 0.893 204 L CB 0.112 42.142 42.059 -0.048 0.000 1.138 204 L HN 0.200 nan 8.230 nan 0.000 0.491 205 E N 3.113 123.327 120.200 0.023 0.000 2.122 205 E HA 0.122 4.450 4.350 -0.037 0.000 0.288 205 E C -0.131 176.480 176.600 0.019 0.000 1.260 205 E CA -0.250 56.178 56.400 0.048 0.000 1.344 205 E CB 0.116 29.850 29.700 0.057 0.000 1.337 205 E HN 0.649 nan 8.360 nan 0.000 0.484 206 C N 0.566 119.866 119.300 0.001 0.000 3.386 206 C HA 0.222 4.660 4.460 -0.037 0.000 0.279 206 C C 0.628 175.606 174.990 -0.019 0.000 1.508 206 C CA -0.566 58.438 59.018 -0.023 0.000 1.801 206 C CB -0.515 27.181 27.740 -0.074 0.000 2.798 206 C HN 0.254 nan 8.230 nan 0.000 0.605 207 V N 1.778 121.667 119.914 -0.043 0.000 2.427 207 V HA 0.386 4.484 4.120 -0.037 0.000 0.286 207 V C 0.202 176.166 176.094 -0.217 0.000 1.034 207 V CA 0.416 62.604 62.300 -0.186 0.000 0.893 207 V CB 1.516 33.104 31.823 -0.391 0.000 0.982 207 V HN 0.361 nan 8.190 nan 0.000 0.452 208 T N 4.767 119.152 114.554 -0.283 0.000 2.738 208 T HA 0.308 4.636 4.350 -0.037 0.000 0.298 208 T C -0.518 173.940 174.700 -0.403 0.000 0.962 208 T CA -0.065 61.879 62.100 -0.260 0.000 0.972 208 T CB 0.105 68.823 68.868 -0.250 0.000 0.928 208 T HN 0.575 nan 8.240 nan 0.000 0.474 209 W N 3.616 124.687 121.300 -0.383 0.000 2.315 209 W HA 0.567 5.202 4.660 -0.041 0.000 0.316 209 W C 0.036 176.411 176.519 -0.239 0.000 1.211 209 W CA -0.719 56.409 57.345 -0.361 0.000 1.201 209 W CB 0.572 29.683 29.460 -0.582 0.000 1.184 209 W HN 0.451 nan 8.180 nan 0.000 0.544 210 I N 4.576 125.164 120.570 0.030 0.000 2.493 210 I HA 0.172 4.320 4.170 -0.037 0.000 0.279 210 I C -0.890 175.278 176.117 0.084 0.000 1.045 210 I CA -0.820 60.443 61.300 -0.062 0.000 1.106 210 I CB 0.866 38.630 38.000 -0.393 0.000 1.216 210 I HN -0.091 nan 8.210 nan 0.000 0.459 211 V N 6.818 126.871 119.914 0.232 0.000 2.350 211 V HA 0.354 4.452 4.120 -0.037 0.000 0.276 211 V C 0.417 176.659 176.094 0.245 0.000 1.028 211 V CA -0.569 61.829 62.300 0.163 0.000 0.860 211 V CB 1.513 33.408 31.823 0.120 0.000 0.990 211 V HN 0.490 nan 8.190 nan 0.000 0.453 212 L N 4.539 125.810 121.223 0.080 0.000 2.416 212 L HA 0.241 4.559 4.340 -0.037 0.000 0.272 212 L C 1.667 178.604 176.870 0.111 0.000 1.161 212 L CA 0.021 54.900 54.840 0.065 0.000 0.845 212 L CB 0.463 42.523 42.059 0.001 0.000 1.119 212 L HN 0.704 nan 8.230 nan 0.000 0.464 213 K N 2.508 122.854 120.400 -0.090 0.000 2.103 213 K HA -0.080 4.218 4.320 -0.037 0.000 0.204 213 K C 0.712 177.353 176.600 0.069 0.000 1.052 213 K CA 0.855 57.073 56.287 -0.116 0.000 0.945 213 K CB 0.250 32.314 32.500 -0.727 0.000 0.722 213 K HN 0.616 nan 8.250 nan 0.000 0.443 214 E N 2.662 122.845 120.200 -0.028 0.000 2.180 214 E HA 0.129 4.457 4.350 -0.037 0.000 0.283 214 E C -2.361 174.266 176.600 0.045 0.000 1.061 214 E CA -2.518 53.884 56.400 0.003 0.000 0.861 214 E CB 0.927 30.598 29.700 -0.049 0.000 1.056 214 E HN 0.160 nan 8.360 nan 0.000 0.407 215 P HA 0.158 nan 4.420 nan 0.000 0.279 215 P C -0.172 177.159 177.300 0.051 0.000 1.252 215 P CA -0.315 62.801 63.100 0.027 0.000 0.811 215 P CB 0.909 32.559 31.700 -0.082 0.000 1.035 216 I N -2.119 118.490 120.570 0.065 0.000 2.577 216 I HA 0.524 4.672 4.170 -0.037 0.000 0.305 216 I C -0.233 175.931 176.117 0.079 0.000 0.986 216 I CA -0.725 60.617 61.300 0.070 0.000 1.189 216 I CB 1.526 39.577 38.000 0.085 0.000 1.355 216 I HN 0.077 nan 8.210 nan 0.000 0.476 217 S N 3.589 119.326 115.700 0.063 0.000 2.489 217 S HA 0.682 5.130 4.470 -0.037 0.000 0.291 217 S C -0.235 174.383 174.600 0.031 0.000 1.151 217 S CA -0.671 57.560 58.200 0.052 0.000 1.082 217 S CB 1.750 64.975 63.200 0.042 0.000 1.019 217 S HN 0.654 nan 8.310 nan 0.000 0.492 218 V N 0.495 120.411 119.914 0.003 0.000 3.001 218 V HA 0.885 4.983 4.120 -0.037 0.000 0.314 218 V C 0.072 176.130 176.094 -0.061 0.000 1.099 218 V CA -1.115 61.158 62.300 -0.045 0.000 0.989 218 V CB 1.593 33.342 31.823 -0.123 0.000 1.040 218 V HN 0.858 nan 8.190 nan 0.000 0.434 219 S N 1.102 116.757 115.700 -0.074 0.000 2.632 219 S HA 0.297 4.745 4.470 -0.037 0.000 0.267 219 S C 1.329 175.872 174.600 -0.094 0.000 1.276 219 S CA 0.423 58.584 58.200 -0.065 0.000 0.998 219 S CB 1.260 64.431 63.200 -0.049 0.000 0.953 219 S HN 1.380 nan 8.310 nan 0.000 0.547 220 S N 0.718 116.379 115.700 -0.066 0.000 2.382 220 S HA -0.140 4.308 4.470 -0.037 0.000 0.228 220 S C 1.570 176.119 174.600 -0.085 0.000 1.027 220 S CA 1.710 59.870 58.200 -0.067 0.000 0.991 220 S CB -0.847 62.331 63.200 -0.037 0.000 0.823 220 S HN 0.790 nan 8.310 nan 0.000 0.469 221 E N 1.298 121.455 120.200 -0.072 0.000 2.077 221 E HA -0.124 4.204 4.350 -0.037 0.000 0.193 221 E C 2.332 178.868 176.600 -0.106 0.000 0.989 221 E CA 1.331 57.690 56.400 -0.069 0.000 0.800 221 E CB -0.325 29.346 29.700 -0.047 0.000 0.746 221 E HN 0.644 nan 8.360 nan 0.000 0.452 222 Q N -0.086 119.626 119.800 -0.147 0.000 2.046 222 Q HA -0.093 4.225 4.340 -0.037 0.000 0.200 222 Q C 2.245 177.990 176.000 -0.424 0.000 0.975 222 Q CA 1.584 57.252 55.803 -0.225 0.000 0.836 222 Q CB -0.048 28.551 28.738 -0.231 0.000 0.896 222 Q HN 0.201 nan 8.270 nan 0.000 0.428 223 V N 1.152 120.785 119.914 -0.469 0.000 2.515 223 V HA -0.223 3.875 4.120 -0.037 0.000 0.250 223 V C 2.179 178.089 176.094 -0.306 0.000 1.058 223 V CA 1.291 63.231 62.300 -0.600 0.000 1.064 223 V CB -0.580 31.023 31.823 -0.366 0.000 0.675 223 V HN 0.325 nan 8.190 nan 0.000 0.461 224 L N -0.427 120.697 121.223 -0.165 0.000 2.131 224 L HA -0.139 4.179 4.340 -0.037 0.000 0.210 224 L C 2.703 179.545 176.870 -0.046 0.000 1.092 224 L CA 1.257 56.057 54.840 -0.067 0.000 0.759 224 L CB -0.513 41.520 42.059 -0.043 0.000 0.903 224 L HN 0.263 nan 8.230 nan 0.000 0.435 225 K N -0.477 119.883 120.400 -0.066 0.000 2.097 225 K HA -0.102 4.196 4.320 -0.037 0.000 0.205 225 K C 2.052 178.663 176.600 0.018 0.000 1.050 225 K CA 1.219 57.492 56.287 -0.023 0.000 0.938 225 K CB -0.404 32.084 32.500 -0.021 0.000 0.718 225 K HN 0.141 nan 8.250 nan 0.000 0.442 226 F N 1.718 121.441 119.950 -0.378 0.000 2.126 226 F HA -0.125 4.389 4.527 -0.022 0.000 0.299 226 F C 2.079 177.699 175.800 -0.300 0.000 1.096 226 F CA 1.163 58.781 58.000 -0.635 0.000 1.255 226 F CB -0.547 37.642 39.000 -1.351 0.000 0.997 226 F HN 0.003 nan 8.300 nan 0.000 0.479 227 R N 0.032 120.576 120.500 0.073 0.000 2.339 227 R HA -0.051 4.267 4.340 -0.037 0.000 0.199 227 R C 1.559 177.934 176.300 0.125 0.000 1.018 227 R CA 0.461 56.692 56.100 0.220 0.000 1.036 227 R CB -0.206 30.206 30.300 0.186 0.000 0.899 227 R HN 0.279 nan 8.270 nan 0.000 0.473 228 K N 0.213 120.649 120.400 0.060 0.000 2.361 228 K HA 0.144 4.442 4.320 -0.037 0.000 0.194 228 K C 0.407 177.013 176.600 0.011 0.000 1.032 228 K CA 0.005 56.308 56.287 0.026 0.000 1.048 228 K CB 0.364 32.863 32.500 -0.001 0.000 0.842 228 K HN 0.073 nan 8.250 nan 0.000 0.526 229 L N 1.390 122.627 121.223 0.024 0.000 2.476 229 L HA 0.020 4.338 4.340 -0.037 0.000 0.264 229 L C 0.118 176.968 176.870 -0.034 0.000 1.224 229 L CA 0.172 55.014 54.840 0.003 0.000 0.821 229 L CB 0.277 42.378 42.059 0.071 0.000 1.101 229 L HN 0.147 nan 8.230 nan 0.000 0.488 230 N N -0.463 118.209 118.700 -0.047 0.000 2.272 230 N HA 0.279 4.997 4.740 -0.037 0.000 0.305 230 N C -0.152 175.339 175.510 -0.032 0.000 1.103 230 N CA -0.724 52.297 53.050 -0.047 0.000 0.791 230 N CB 1.712 40.208 38.487 0.014 0.000 1.356 230 N HN 0.350 nan 8.380 nan 0.000 0.486 231 F N 0.420 120.413 119.950 0.072 0.000 2.335 231 F HA 0.010 4.493 4.527 -0.073 0.000 0.296 231 F C 1.544 177.356 175.800 0.020 0.000 1.091 231 F CA 0.137 58.169 58.000 0.054 0.000 1.399 231 F CB -0.193 38.848 39.000 0.069 0.000 1.067 231 F HN 0.483 nan 8.300 nan 0.000 0.520 232 N N 0.701 119.525 118.700 0.208 0.000 2.424 232 N HA 0.205 4.923 4.740 -0.037 0.000 0.257 232 N C 0.403 175.946 175.510 0.055 0.000 1.250 232 N CA 0.226 53.340 53.050 0.107 0.000 0.946 232 N CB 0.706 39.246 38.487 0.088 0.000 1.175 232 N HN 0.085 nan 8.380 nan 0.000 0.477 233 G N -0.884 107.931 108.800 0.025 0.000 2.477 233 G HA2 0.167 4.105 3.960 -0.037 0.000 0.304 233 G HA3 0.167 4.105 3.960 -0.037 0.000 0.304 233 G C -0.478 174.424 174.900 0.003 0.000 1.175 233 G CA -0.621 44.481 45.100 0.004 0.000 0.907 233 G HN 0.761 nan 8.290 nan 0.000 0.509 234 E N -0.568 119.629 120.200 -0.005 0.000 2.465 234 E HA 0.309 4.637 4.350 -0.037 0.000 0.260 234 E C 1.358 177.956 176.600 -0.004 0.000 0.980 234 E CA 1.006 57.403 56.400 -0.006 0.000 0.927 234 E CB -0.012 29.680 29.700 -0.012 0.000 0.934 234 E HN 1.107 nan 8.360 nan 0.000 0.459 235 G N 3.486 112.285 108.800 -0.000 0.000 2.195 235 G HA2 -0.278 3.660 3.960 -0.037 0.000 0.246 235 G HA3 -0.278 3.660 3.960 -0.037 0.000 0.246 235 G C -0.033 174.869 174.900 0.004 0.000 0.984 235 G CA 0.393 45.493 45.100 0.000 0.000 0.633 235 G HN 0.599 nan 8.290 nan 0.000 0.525 236 E N 0.765 120.970 120.200 0.008 0.000 2.232 236 E HA 0.501 4.829 4.350 -0.037 0.000 0.265 236 E C -2.473 174.140 176.600 0.022 0.000 1.001 236 E CA -2.165 54.243 56.400 0.014 0.000 0.870 236 E CB 0.948 30.657 29.700 0.015 0.000 1.175 236 E HN 0.083 nan 8.360 nan 0.000 0.407 237 P HA -0.081 nan 4.420 nan 0.000 0.264 237 P C -0.841 176.487 177.300 0.048 0.000 1.183 237 P CA 0.358 63.478 63.100 0.033 0.000 0.763 237 P CB 0.363 32.083 31.700 0.033 0.000 0.807 238 E N 2.912 123.140 120.200 0.047 0.000 2.257 238 E HA 0.046 4.374 4.350 -0.037 0.000 0.278 238 E C -0.634 176.016 176.600 0.083 0.000 1.049 238 E CA -0.149 56.285 56.400 0.057 0.000 0.876 238 E CB 0.285 30.011 29.700 0.043 0.000 1.035 238 E HN 0.371 nan 8.360 nan 0.000 0.419 239 E N 5.125 125.394 120.200 0.115 0.000 2.220 239 E HA 0.217 4.545 4.350 -0.037 0.000 0.256 239 E C -0.530 176.159 176.600 0.150 0.000 0.881 239 E CA -0.547 55.959 56.400 0.177 0.000 0.766 239 E CB 1.382 31.241 29.700 0.266 0.000 1.187 239 E HN 0.528 nan 8.360 nan 0.000 0.419 240 L N 3.000 124.285 121.223 0.103 0.000 2.525 240 L HA 0.094 4.412 4.340 -0.037 0.000 0.278 240 L C 0.686 177.441 176.870 -0.191 0.000 1.218 240 L CA 0.368 55.217 54.840 0.014 0.000 0.878 240 L CB 0.223 42.325 42.059 0.071 0.000 1.127 240 L HN 0.535 nan 8.230 nan 0.000 0.492 241 M N 6.156 125.493 119.600 -0.438 0.000 2.557 241 M HA 0.334 4.792 4.480 -0.037 0.000 0.328 241 M C -0.750 175.366 176.300 -0.306 0.000 1.423 241 M CA -0.289 54.341 55.300 -1.118 0.000 1.418 241 M CB -0.102 32.104 32.600 -0.657 0.000 1.381 241 M HN 0.458 nan 8.290 nan 0.000 0.467 242 V N 0.929 120.726 119.914 -0.194 0.000 3.114 242 V HA 0.559 4.657 4.120 -0.037 0.000 0.308 242 V C -0.447 175.698 176.094 0.085 0.000 1.168 242 V CA -0.944 61.388 62.300 0.054 0.000 1.015 242 V CB 1.969 33.934 31.823 0.236 0.000 1.050 242 V HN 0.738 nan 8.190 nan 0.000 0.433 243 D N 2.165 122.624 120.400 0.099 0.000 2.699 243 D HA -0.152 4.466 4.640 -0.037 0.000 0.239 243 D C 0.206 176.359 176.300 -0.245 0.000 1.136 243 D CA 1.391 55.492 54.000 0.170 0.000 0.668 243 D CB -0.895 39.998 40.800 0.156 0.000 1.060 243 D HN 1.070 nan 8.370 nan 0.000 0.429 244 N N 0.349 118.805 118.700 -0.407 0.000 2.758 244 N HA 0.078 4.796 4.740 -0.037 0.000 0.293 244 N C -0.096 175.016 175.510 -0.665 0.000 1.273 244 N CA -0.585 51.747 53.050 -1.197 0.000 1.022 244 N CB -0.393 37.633 38.487 -0.768 0.000 1.334 244 N HN 0.406 nan 8.380 nan 0.000 0.519 245 W N -0.512 120.600 121.300 -0.314 0.000 2.761 245 W HA 0.553 5.190 4.660 -0.039 0.000 0.340 245 W C -0.454 176.173 176.519 0.180 0.000 1.072 245 W CA -1.089 56.282 57.345 0.044 0.000 1.215 245 W CB 0.739 30.233 29.460 0.058 0.000 1.420 245 W HN -0.125 nan 8.180 nan 0.000 0.519 246 R N 3.029 123.742 120.500 0.355 0.000 2.368 246 R HA 0.456 4.774 4.340 -0.037 0.000 0.302 246 R C -2.318 174.116 176.300 0.223 0.000 1.002 246 R CA -1.450 54.736 56.100 0.144 0.000 0.929 246 R CB 1.375 31.780 30.300 0.176 0.000 1.073 246 R HN 0.108 nan 8.270 nan 0.000 0.464 247 P HA 0.082 nan 4.420 nan 0.000 0.274 247 P C -1.144 176.195 177.300 0.066 0.000 1.256 247 P CA -0.293 62.934 63.100 0.211 0.000 0.795 247 P CB 0.677 32.427 31.700 0.083 0.000 1.038 248 A N 1.735 124.582 122.820 0.044 0.000 2.540 248 A HA 0.144 4.442 4.320 -0.037 0.000 0.239 248 A C 0.175 177.727 177.584 -0.052 0.000 1.061 248 A CA 0.314 52.324 52.037 -0.045 0.000 0.758 248 A CB -0.437 18.535 19.000 -0.048 0.000 0.991 248 A HN 0.397 nan 8.150 nan 0.000 0.502 249 Q N 1.431 121.187 119.800 -0.073 0.000 2.297 249 Q HA 0.491 4.809 4.340 -0.037 0.000 0.269 249 Q C -2.496 173.470 176.000 -0.057 0.000 1.051 249 Q CA -2.077 53.694 55.803 -0.053 0.000 0.869 249 Q CB 0.744 29.465 28.738 -0.029 0.000 1.346 249 Q HN 0.621 nan 8.270 nan 0.000 0.457 250 P HA -0.039 nan 4.420 nan 0.000 0.264 250 P C 0.509 177.787 177.300 -0.036 0.000 1.193 250 P CA -0.046 63.030 63.100 -0.039 0.000 0.763 250 P CB 0.710 32.393 31.700 -0.028 0.000 0.810 251 L N 3.804 124.996 121.223 -0.053 0.000 2.156 251 L HA -0.091 4.227 4.340 -0.037 0.000 0.208 251 L C 1.428 178.292 176.870 -0.009 0.000 1.095 251 L CA 1.410 56.216 54.840 -0.056 0.000 0.770 251 L CB -0.852 41.157 42.059 -0.084 0.000 0.914 251 L HN 0.503 nan 8.230 nan 0.000 0.439 252 K N -0.972 119.424 120.400 -0.007 0.000 1.939 252 K HA -0.377 3.921 4.320 -0.037 0.000 0.165 252 K C 0.456 177.065 176.600 0.015 0.000 1.508 252 K CA 1.695 57.986 56.287 0.007 0.000 0.525 252 K CB -1.291 31.221 32.500 0.019 0.000 0.615 252 K HN 0.322 nan 8.250 nan 0.000 0.888 253 N N 2.209 120.926 118.700 0.027 0.000 3.243 253 N HA 0.054 4.772 4.740 -0.037 0.000 0.310 253 N C -1.038 174.502 175.510 0.049 0.000 1.313 253 N CA 0.282 53.352 53.050 0.032 0.000 1.204 253 N CB 0.026 38.532 38.487 0.031 0.000 1.483 253 N HN 0.196 nan 8.380 nan 0.000 0.553 254 R N 0.143 120.673 120.500 0.050 0.000 2.795 254 R HA 0.328 4.646 4.340 -0.037 0.000 0.275 254 R C -1.028 175.308 176.300 0.060 0.000 0.981 254 R CA -0.836 55.311 56.100 0.079 0.000 0.917 254 R CB 1.966 32.343 30.300 0.127 0.000 1.202 254 R HN 0.289 nan 8.270 nan 0.000 0.469 255 Q N 2.288 122.140 119.800 0.086 0.000 2.331 255 Q HA 0.381 4.699 4.340 -0.037 0.000 0.267 255 Q C -1.300 174.769 176.000 0.115 0.000 1.006 255 Q CA -0.838 55.007 55.803 0.071 0.000 0.818 255 Q CB 1.378 30.152 28.738 0.060 0.000 1.276 255 Q HN 0.407 nan 8.270 nan 0.000 0.450 256 I N 3.813 124.435 120.570 0.087 0.000 2.331 256 I HA 0.271 4.419 4.170 -0.037 0.000 0.292 256 I C -0.272 175.940 176.117 0.158 0.000 0.998 256 I CA 0.004 61.393 61.300 0.148 0.000 1.267 256 I CB 1.257 39.281 38.000 0.040 0.000 1.386 256 I HN 0.417 nan 8.210 nan 0.000 0.476 257 K N 4.885 125.407 120.400 0.204 0.000 2.138 257 K HA 0.851 5.149 4.320 -0.037 0.000 0.263 257 K C -0.577 176.109 176.600 0.144 0.000 0.965 257 K CA -0.824 55.538 56.287 0.124 0.000 0.868 257 K CB 1.853 34.398 32.500 0.075 0.000 1.083 257 K HN 0.662 nan 8.250 nan 0.000 0.443 258 A N 0.884 123.690 122.820 -0.024 0.000 2.312 258 A HA 0.261 4.559 4.320 -0.037 0.000 0.326 258 A C 0.721 178.077 177.584 -0.379 0.000 1.172 258 A CA -0.617 51.226 52.037 -0.325 0.000 0.821 258 A CB 0.823 19.427 19.000 -0.659 0.000 1.166 258 A HN 0.789 nan 8.150 nan 0.000 0.493 259 S N 0.790 116.155 115.700 -0.559 0.000 2.593 259 S HA 0.316 4.764 4.470 -0.037 0.000 0.217 259 S C 0.126 174.729 174.600 0.005 0.000 0.966 259 S CA 0.126 58.061 58.200 -0.442 0.000 0.914 259 S CB -0.783 61.708 63.200 -1.182 0.000 0.776 259 S HN 1.016 nan 8.310 nan 0.000 0.523 260 F N -0.551 119.354 119.950 -0.075 0.000 2.640 260 F HA 0.842 5.347 4.527 -0.037 0.000 0.324 260 F C -0.480 175.176 175.800 -0.239 0.000 1.077 260 F CA -1.561 56.338 58.000 -0.168 0.000 0.965 260 F CB 1.173 40.026 39.000 -0.244 0.000 1.351 260 F HN -0.137 nan 8.300 nan 0.000 0.487 261 K N 0.000 120.223 120.400 -0.294 0.000 2.780 261 K HA 0.000 4.298 4.320 -0.037 0.000 0.191 261 K CA 0.000 56.089 56.287 -0.329 0.000 0.838 261 K CB 0.000 32.160 32.500 -0.566 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543