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 2r61_1_A DATA FIRST_RESID 8 DATA SEQUENCE ENVTKDIFDL RDYYSGASKE LKNVTGYRYS KGGKHYLIFD AHQAFTRIQI DATA SEQUENCE FGKDIERLKA RKNPGLDIFV VKEAENRXXT VFSYGGVTKK NQGAYYDYLN DATA SEQUENCE APKFVIKKEV DAGVYTHVKR HYIYKEEVSL KELDFKLRQY LIQNFDLYKK DATA SEQUENCE FPKDSKIKVI MKDGGYYTFE LNKKLQPHRM SDVIDGRNIE KMEANIR 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.562 176.600 -0.063 0.000 1.382 8 E CA 0.000 56.406 56.400 0.011 0.000 0.976 8 E CB 0.000 29.720 29.700 0.033 0.000 0.812 9 N N 2.031 120.717 118.700 -0.023 0.000 3.170 9 N HA 0.160 4.866 4.740 -0.056 0.000 0.305 9 N C -0.549 174.865 175.510 -0.160 0.000 1.499 9 N CA 0.042 53.082 53.050 -0.016 0.000 1.110 9 N CB 0.646 39.192 38.487 0.098 0.000 1.390 9 N HN 0.318 nan 8.380 nan 0.000 0.508 10 V N -0.242 119.366 119.914 -0.511 0.000 2.775 10 V HA 0.389 4.475 4.120 -0.056 0.000 0.299 10 V C 0.908 176.609 176.094 -0.655 0.000 1.062 10 V CA -0.533 61.184 62.300 -0.971 0.000 1.063 10 V CB 0.484 31.629 31.823 -1.129 0.000 0.994 10 V HN 0.312 nan 8.190 nan 0.000 0.483 11 T N 2.046 116.407 114.554 -0.322 0.000 2.766 11 T HA 0.205 4.521 4.350 -0.056 0.000 0.295 11 T C 0.898 175.407 174.700 -0.318 0.000 1.024 11 T CA -0.313 61.681 62.100 -0.175 0.000 1.018 11 T CB 0.676 69.573 68.868 0.049 0.000 1.002 11 T HN 0.828 nan 8.240 nan 0.000 0.532 12 K N 0.613 120.976 120.400 -0.062 0.000 2.283 12 K HA -0.132 4.154 4.320 -0.056 0.000 0.202 12 K C 1.587 178.207 176.600 0.033 0.000 1.048 12 K CA 1.346 57.686 56.287 0.088 0.000 0.948 12 K CB -0.233 32.371 32.500 0.174 0.000 0.742 12 K HN 0.734 nan 8.250 nan 0.000 0.458 13 D N 0.011 120.397 120.400 -0.023 0.000 2.224 13 D HA -0.148 4.458 4.640 -0.056 0.000 0.205 13 D C 1.900 178.148 176.300 -0.087 0.000 0.965 13 D CA 0.649 54.635 54.000 -0.022 0.000 0.852 13 D CB -0.201 40.599 40.800 -0.001 0.000 0.947 13 D HN 0.230 nan 8.370 nan 0.000 0.494 14 I N 0.185 120.650 120.570 -0.175 0.000 2.286 14 I HA -0.204 3.932 4.170 -0.056 0.000 0.245 14 I C 2.048 178.035 176.117 -0.216 0.000 1.104 14 I CA 0.666 61.798 61.300 -0.280 0.000 1.397 14 I CB -0.186 37.630 38.000 -0.308 0.000 1.072 14 I HN -0.210 nan 8.210 nan 0.000 0.417 15 F N 1.205 121.105 119.950 -0.083 0.000 2.065 15 F HA -0.287 4.206 4.527 -0.057 0.000 0.298 15 F C 2.369 178.143 175.800 -0.044 0.000 1.112 15 F CA 1.372 59.342 58.000 -0.050 0.000 1.212 15 F CB -1.206 37.780 39.000 -0.025 0.000 0.975 15 F HN 0.149 nan 8.300 nan 0.000 0.476 16 D N 0.147 120.632 120.400 0.141 0.000 2.149 16 D HA -0.153 4.453 4.640 -0.056 0.000 0.198 16 D C 2.539 178.878 176.300 0.064 0.000 0.990 16 D CA 1.033 55.088 54.000 0.090 0.000 0.839 16 D CB -0.565 40.268 40.800 0.056 0.000 0.948 16 D HN 0.262 nan 8.370 nan 0.000 0.460 17 L N 0.332 121.530 121.223 -0.041 0.000 2.056 17 L HA -0.098 4.208 4.340 -0.056 0.000 0.207 17 L C 2.704 179.597 176.870 0.038 0.000 1.078 17 L CA 0.803 55.608 54.840 -0.058 0.000 0.749 17 L CB -0.237 41.569 42.059 -0.423 0.000 0.901 17 L HN -0.055 nan 8.230 nan 0.000 0.433 18 R N 0.210 120.661 120.500 -0.081 0.000 2.081 18 R HA -0.188 4.118 4.340 -0.056 0.000 0.235 18 R C 1.692 178.108 176.300 0.193 0.000 1.131 18 R CA 1.996 58.197 56.100 0.170 0.000 0.960 18 R CB -0.104 30.321 30.300 0.208 0.000 0.856 18 R HN 0.327 nan 8.270 nan 0.000 0.436 19 D N -0.918 119.574 120.400 0.154 0.000 2.183 19 D HA -0.142 4.464 4.640 -0.056 0.000 0.203 19 D C 1.390 177.770 176.300 0.134 0.000 0.969 19 D CA 0.792 54.867 54.000 0.126 0.000 0.842 19 D CB -0.221 40.643 40.800 0.106 0.000 0.957 19 D HN 0.265 nan 8.370 nan 0.000 0.484 20 Y N 0.063 120.373 120.300 0.016 0.000 2.133 20 Y HA -0.232 4.283 4.550 -0.057 0.000 0.287 20 Y C 1.609 177.495 175.900 -0.024 0.000 1.134 20 Y CA 1.535 59.601 58.100 -0.056 0.000 1.133 20 Y CB -0.472 37.855 38.460 -0.221 0.000 0.987 20 Y HN -0.045 nan 8.280 nan 0.000 0.502 21 Y N -0.188 120.150 120.300 0.063 0.000 2.561 21 Y HA -0.019 4.498 4.550 -0.055 0.000 0.291 21 Y C 2.230 177.912 175.900 -0.364 0.000 1.141 21 Y CA 0.980 58.894 58.100 -0.311 0.000 1.303 21 Y CB -0.257 38.155 38.460 -0.080 0.000 1.015 21 Y HN 0.224 nan 8.280 nan 0.000 0.547 22 S N -1.491 114.224 115.700 0.026 0.000 2.568 22 S HA 0.334 4.770 4.470 -0.056 0.000 0.232 22 S C 1.165 175.805 174.600 0.067 0.000 0.975 22 S CA -0.119 58.100 58.200 0.031 0.000 0.949 22 S CB -0.237 62.999 63.200 0.061 0.000 0.829 22 S HN 0.233 nan 8.310 nan 0.000 0.479 23 G N 1.403 110.252 108.800 0.082 0.000 2.631 23 G HA2 0.526 4.452 3.960 -0.056 0.000 0.271 23 G HA3 0.526 4.452 3.960 -0.056 0.000 0.271 23 G C 0.145 175.127 174.900 0.137 0.000 1.302 23 G CA -0.324 44.822 45.100 0.077 0.000 1.002 23 G HN 0.661 nan 8.290 nan 0.000 0.519 24 A N -0.538 122.298 122.820 0.027 0.000 2.371 24 A HA 0.625 4.911 4.320 -0.056 0.000 0.257 24 A C 0.672 178.173 177.584 -0.137 0.000 1.089 24 A CA 0.412 52.439 52.037 -0.015 0.000 0.794 24 A CB 0.352 19.315 19.000 -0.061 0.000 1.029 24 A HN 1.695 nan 8.150 nan 0.000 0.488 25 S N 0.728 116.323 115.700 -0.175 0.000 2.667 25 S HA 0.807 5.243 4.470 -0.056 0.000 0.292 25 S C -0.773 173.603 174.600 -0.374 0.000 1.126 25 S CA -0.842 57.059 58.200 -0.497 0.000 0.881 25 S CB 1.783 64.550 63.200 -0.721 0.000 1.132 25 S HN 0.909 nan 8.310 nan 0.000 0.492 26 K N 0.437 120.517 120.400 -0.534 0.000 2.553 26 K HA 0.350 4.636 4.320 -0.056 0.000 0.250 26 K C -1.699 174.684 176.600 -0.362 0.000 0.953 26 K CA -0.229 55.847 56.287 -0.352 0.000 0.800 26 K CB 1.862 34.174 32.500 -0.314 0.000 1.243 26 K HN 0.772 nan 8.250 nan 0.000 0.435 27 E N 4.214 124.314 120.200 -0.167 0.000 2.089 27 E HA 0.235 4.551 4.350 -0.056 0.000 0.284 27 E C -0.771 175.754 176.600 -0.125 0.000 1.023 27 E CA -0.414 55.956 56.400 -0.051 0.000 0.819 27 E CB 1.045 30.790 29.700 0.075 0.000 1.076 27 E HN 0.386 nan 8.360 nan 0.000 0.396 28 L N 4.127 125.257 121.223 -0.156 0.000 2.289 28 L HA 0.417 4.723 4.340 -0.056 0.000 0.285 28 L C 0.216 177.055 176.870 -0.052 0.000 1.049 28 L CA -0.487 54.237 54.840 -0.194 0.000 0.804 28 L CB 0.738 42.611 42.059 -0.310 0.000 1.195 28 L HN 0.297 nan 8.230 nan 0.000 0.428 29 K N 2.159 122.545 120.400 -0.023 0.000 2.318 29 K HA 0.207 4.493 4.320 -0.056 0.000 0.249 29 K C -0.082 176.548 176.600 0.051 0.000 0.942 29 K CA -1.014 55.288 56.287 0.026 0.000 0.808 29 K CB 1.754 34.267 32.500 0.021 0.000 1.189 29 K HN 0.505 nan 8.250 nan 0.000 0.428 30 N N 0.480 119.220 118.700 0.066 0.000 2.701 30 N HA -0.189 4.517 4.740 -0.056 0.000 0.252 30 N C -0.648 174.920 175.510 0.096 0.000 1.002 30 N CA 0.777 53.872 53.050 0.075 0.000 0.758 30 N CB -1.114 37.411 38.487 0.063 0.000 0.937 30 N HN 0.414 nan 8.380 nan 0.000 0.538 31 V N -3.137 116.852 119.914 0.124 0.000 2.743 31 V HA 0.674 4.760 4.120 -0.056 0.000 0.301 31 V C 0.850 177.064 176.094 0.199 0.000 1.057 31 V CA -0.535 61.880 62.300 0.192 0.000 1.006 31 V CB 1.821 33.796 31.823 0.253 0.000 1.024 31 V HN 0.178 nan 8.190 nan 0.000 0.473 32 T N 3.277 117.967 114.554 0.227 0.000 2.744 32 T HA 0.661 4.977 4.350 -0.056 0.000 0.291 32 T C 0.335 175.140 174.700 0.175 0.000 0.957 32 T CA 0.289 62.460 62.100 0.119 0.000 1.002 32 T CB 0.844 69.760 68.868 0.081 0.000 0.919 32 T HN 1.275 nan 8.240 nan 0.000 0.468 33 G N 1.982 110.772 108.800 -0.017 0.000 2.432 33 G HA2 0.631 4.557 3.960 -0.056 0.000 0.331 33 G HA3 0.631 4.557 3.960 -0.056 0.000 0.331 33 G C -1.686 173.011 174.900 -0.338 0.000 1.170 33 G CA -0.567 44.464 45.100 -0.115 0.000 0.943 33 G HN 0.589 nan 8.290 nan 0.000 0.483 34 Y N 0.534 120.768 120.300 -0.110 0.000 2.364 34 Y HA 0.447 4.972 4.550 -0.042 0.000 0.340 34 Y C 1.021 176.921 175.900 0.000 0.000 0.975 34 Y CA -0.867 57.213 58.100 -0.033 0.000 1.089 34 Y CB 1.620 40.063 38.460 -0.028 0.000 1.192 34 Y HN 0.309 nan 8.280 nan 0.000 0.454 35 R N 2.223 122.813 120.500 0.150 0.000 2.543 35 R HA 0.257 4.563 4.340 -0.056 0.000 0.277 35 R C -1.504 174.964 176.300 0.279 0.000 1.074 35 R CA -0.338 55.863 56.100 0.169 0.000 1.076 35 R CB 0.620 30.980 30.300 0.100 0.000 0.993 35 R HN 0.733 nan 8.270 nan 0.000 0.459 36 Y N 0.179 120.558 120.300 0.131 0.000 2.390 36 Y HA 0.199 4.721 4.550 -0.046 0.000 0.324 36 Y C -1.520 174.512 175.900 0.220 0.000 1.151 36 Y CA -0.484 57.702 58.100 0.144 0.000 1.053 36 Y CB 1.774 40.304 38.460 0.117 0.000 1.277 36 Y HN 0.569 nan 8.280 nan 0.000 0.432 37 S N 6.302 121.865 115.700 -0.228 0.000 2.503 37 S HA 0.672 5.108 4.470 -0.056 0.000 0.301 37 S C -1.335 172.961 174.600 -0.506 0.000 1.087 37 S CA -1.001 57.062 58.200 -0.228 0.000 1.042 37 S CB 1.727 64.877 63.200 -0.083 0.000 1.043 37 S HN 0.501 nan 8.310 nan 0.000 0.489 38 K N 1.147 121.375 120.400 -0.287 0.000 2.656 38 K HA 0.432 4.719 4.320 -0.056 0.000 0.253 38 K C -0.060 176.494 176.600 -0.076 0.000 1.002 38 K CA -0.069 56.072 56.287 -0.244 0.000 0.880 38 K CB 0.847 33.160 32.500 -0.310 0.000 1.232 38 K HN 1.043 nan 8.250 nan 0.000 0.456 39 G N 2.529 111.275 108.800 -0.090 0.000 2.248 39 G HA2 -0.204 3.722 3.960 -0.056 0.000 0.263 39 G HA3 -0.204 3.722 3.960 -0.056 0.000 0.263 39 G C 0.671 175.499 174.900 -0.121 0.000 1.082 39 G CA 0.486 45.542 45.100 -0.072 0.000 0.863 39 G HN 1.406 nan 8.290 nan 0.000 0.495 40 G N -1.303 107.395 108.800 -0.169 0.000 2.187 40 G HA2 -0.299 3.627 3.960 -0.056 0.000 0.261 40 G HA3 -0.299 3.627 3.960 -0.056 0.000 0.261 40 G C 0.398 175.028 174.900 -0.451 0.000 1.000 40 G CA 1.453 46.405 45.100 -0.246 0.000 0.718 40 G HN 1.074 nan 8.290 nan 0.000 0.519 41 K N -0.083 120.023 120.400 -0.490 0.000 2.221 41 K HA 0.618 4.905 4.320 -0.056 0.000 0.243 41 K C -0.543 175.489 176.600 -0.947 0.000 0.968 41 K CA -0.963 54.883 56.287 -0.735 0.000 0.846 41 K CB 1.379 33.549 32.500 -0.550 0.000 1.141 41 K HN 0.344 nan 8.250 nan 0.000 0.434 42 H N 1.309 119.974 119.070 -0.675 0.000 2.489 42 H HA 0.332 4.853 4.556 -0.057 0.000 0.343 42 H C -0.959 173.957 175.328 -0.687 0.000 1.086 42 H CA -0.452 55.296 56.048 -0.500 0.000 1.198 42 H CB 0.884 30.476 29.762 -0.284 0.000 1.490 42 H HN 0.497 nan 8.280 nan 0.000 0.504 43 Y N 0.696 121.044 120.300 0.080 0.000 2.602 43 Y HA 0.438 4.958 4.550 -0.049 0.000 0.342 43 Y C -0.134 175.833 175.900 0.112 0.000 1.029 43 Y CA -0.982 57.187 58.100 0.115 0.000 1.080 43 Y CB 2.041 40.639 38.460 0.230 0.000 1.284 43 Y HN 0.344 nan 8.280 nan 0.000 0.485 44 L N 3.641 124.999 121.223 0.224 0.000 2.341 44 L HA 0.630 4.937 4.340 -0.056 0.000 0.278 44 L C -0.616 176.153 176.870 -0.168 0.000 1.005 44 L CA -0.700 54.152 54.840 0.021 0.000 0.818 44 L CB 1.372 43.389 42.059 -0.070 0.000 1.259 44 L HN 0.595 nan 8.230 nan 0.000 0.418 45 I N -1.919 118.503 120.570 -0.248 0.000 3.067 45 I HA 0.565 4.701 4.170 -0.056 0.000 0.312 45 I C -0.767 175.064 176.117 -0.477 0.000 1.073 45 I CA -0.589 60.499 61.300 -0.354 0.000 1.016 45 I CB 2.132 40.033 38.000 -0.165 0.000 1.227 45 I HN 0.402 nan 8.210 nan 0.000 0.456 46 F N -0.256 119.787 119.950 0.156 0.000 2.376 46 F HA 0.454 4.944 4.527 -0.063 0.000 0.234 46 F C 0.444 176.253 175.800 0.016 0.000 1.010 46 F CA 0.153 58.277 58.000 0.206 0.000 1.100 46 F CB 0.141 39.250 39.000 0.182 0.000 1.360 46 F HN 0.460 nan 8.300 nan 0.000 0.649 47 D N -1.267 119.203 120.400 0.117 0.000 2.706 47 D HA 0.349 4.955 4.640 -0.056 0.000 0.225 47 D C 0.487 176.698 176.300 -0.149 0.000 1.241 47 D CA 0.161 54.119 54.000 -0.070 0.000 0.784 47 D CB 2.400 43.227 40.800 0.044 0.000 1.521 47 D HN 0.249 nan 8.370 nan 0.000 0.461 48 A N 2.210 124.868 122.820 -0.271 0.000 1.915 48 A HA -0.262 4.024 4.320 -0.056 0.000 0.220 48 A C 1.459 178.861 177.584 -0.303 0.000 1.198 48 A CA 2.026 53.861 52.037 -0.336 0.000 0.647 48 A CB -1.012 17.702 19.000 -0.478 0.000 0.825 48 A HN 0.750 nan 8.150 nan 0.000 0.456 49 H N -0.749 118.248 119.070 -0.121 0.000 2.529 49 H HA 0.086 4.619 4.556 -0.039 0.000 0.277 49 H C 0.297 175.482 175.328 -0.239 0.000 0.999 49 H CA 0.749 56.712 56.048 -0.142 0.000 1.256 49 H CB 0.108 29.805 29.762 -0.109 0.000 1.402 49 H HN 0.570 nan 8.280 nan 0.000 0.566 50 Q N 0.926 120.588 119.800 -0.231 0.000 2.506 50 Q HA 0.417 4.723 4.340 -0.056 0.000 0.242 50 Q C -0.488 175.166 176.000 -0.577 0.000 1.060 50 Q CA -0.549 54.855 55.803 -0.665 0.000 0.826 50 Q CB 1.789 29.956 28.738 -0.951 0.000 1.169 50 Q HN 0.261 nan 8.270 nan 0.000 0.521 51 A N 3.461 126.034 122.820 -0.412 0.000 2.900 51 A HA 0.197 4.483 4.320 -0.056 0.000 0.246 51 A C -0.485 177.061 177.584 -0.064 0.000 1.725 51 A CA -0.001 51.927 52.037 -0.181 0.000 1.400 51 A CB -0.590 18.344 19.000 -0.111 0.000 0.973 51 A HN 0.409 nan 8.150 nan 0.000 0.635 52 F N -0.458 119.427 119.950 -0.109 0.000 2.380 52 F HA 0.353 4.851 4.527 -0.049 0.000 0.321 52 F C 1.284 177.068 175.800 -0.026 0.000 1.103 52 F CA -1.162 56.725 58.000 -0.189 0.000 1.067 52 F CB 0.422 39.052 39.000 -0.617 0.000 1.265 52 F HN 0.048 nan 8.300 nan 0.000 0.517 53 T N 2.539 117.200 114.554 0.179 0.000 2.928 53 T HA 0.106 4.422 4.350 -0.056 0.000 0.305 53 T C 0.557 175.446 174.700 0.315 0.000 1.035 53 T CA -0.279 61.901 62.100 0.134 0.000 1.145 53 T CB -0.003 68.881 68.868 0.026 0.000 0.963 53 T HN 0.294 nan 8.240 nan 0.000 0.545 54 R N 2.461 123.102 120.500 0.235 0.000 2.522 54 R HA 0.114 4.420 4.340 -0.056 0.000 0.284 54 R C 0.020 176.569 176.300 0.415 0.000 1.032 54 R CA -0.148 56.148 56.100 0.327 0.000 1.049 54 R CB 0.200 30.664 30.300 0.274 0.000 0.956 54 R HN 0.464 nan 8.270 nan 0.000 0.422 55 I N 3.745 124.551 120.570 0.392 0.000 2.321 55 I HA 0.124 4.260 4.170 -0.056 0.000 0.291 55 I C 0.388 176.718 176.117 0.355 0.000 0.998 55 I CA -0.243 61.266 61.300 0.347 0.000 1.227 55 I CB 1.199 39.359 38.000 0.268 0.000 1.368 55 I HN 0.561 nan 8.210 nan 0.000 0.466 56 Q N 7.023 127.017 119.800 0.323 0.000 2.267 56 Q HA 0.554 4.860 4.340 -0.056 0.000 0.255 56 Q C -0.645 175.278 176.000 -0.128 0.000 0.923 56 Q CA -0.366 55.437 55.803 0.001 0.000 0.925 56 Q CB 1.379 30.063 28.738 -0.091 0.000 1.195 56 Q HN 0.737 nan 8.270 nan 0.000 0.417 57 I N -0.572 119.836 120.570 -0.270 0.000 3.133 57 I HA 0.648 4.784 4.170 -0.056 0.000 0.311 57 I C -1.129 174.740 176.117 -0.413 0.000 1.072 57 I CA -1.191 60.005 61.300 -0.173 0.000 1.015 57 I CB 1.446 39.457 38.000 0.018 0.000 1.233 57 I HN 0.453 nan 8.210 nan 0.000 0.473 58 F N -0.320 119.629 119.950 -0.002 0.000 2.613 58 F HA 0.616 5.111 4.527 -0.054 0.000 0.342 58 F C 1.582 177.354 175.800 -0.047 0.000 1.066 58 F CA -0.155 57.841 58.000 -0.006 0.000 1.002 58 F CB 1.257 40.261 39.000 0.007 0.000 1.319 58 F HN 0.624 nan 8.300 nan 0.000 0.495 59 G N 0.342 109.246 108.800 0.175 0.000 2.476 59 G HA2 -0.275 3.652 3.960 -0.056 0.000 0.218 59 G HA3 -0.275 3.652 3.960 -0.056 0.000 0.218 59 G C 1.273 176.190 174.900 0.027 0.000 1.164 59 G CA 1.207 46.326 45.100 0.032 0.000 0.768 59 G HN 0.678 nan 8.290 nan 0.000 0.560 60 K N 0.153 120.599 120.400 0.077 0.000 2.362 60 K HA 0.025 4.311 4.320 -0.056 0.000 0.200 60 K C 1.517 178.148 176.600 0.052 0.000 1.046 60 K CA 1.303 57.621 56.287 0.052 0.000 0.952 60 K CB 0.002 32.533 32.500 0.052 0.000 0.753 60 K HN 0.139 nan 8.250 nan 0.000 0.466 61 D N 1.698 122.144 120.400 0.077 0.000 2.120 61 D HA -0.008 4.598 4.640 -0.056 0.000 0.202 61 D C 2.054 178.361 176.300 0.012 0.000 0.972 61 D CA 0.867 54.906 54.000 0.064 0.000 0.837 61 D CB -0.087 40.774 40.800 0.102 0.000 0.989 61 D HN 0.178 nan 8.370 nan 0.000 0.469 62 I N 1.787 122.335 120.570 -0.037 0.000 2.185 62 I HA -0.251 3.885 4.170 -0.056 0.000 0.246 62 I C 1.999 178.092 176.117 -0.041 0.000 1.088 62 I CA 1.160 62.414 61.300 -0.076 0.000 1.347 62 I CB -0.336 37.560 38.000 -0.174 0.000 1.041 62 I HN -0.032 nan 8.210 nan 0.000 0.415 63 E N 1.139 121.324 120.200 -0.025 0.000 2.463 63 E HA -0.178 4.138 4.350 -0.056 0.000 0.201 63 E C 1.551 178.150 176.600 -0.002 0.000 1.045 63 E CA 0.828 57.220 56.400 -0.013 0.000 0.872 63 E CB -0.118 29.579 29.700 -0.005 0.000 0.797 63 E HN 0.688 nan 8.360 nan 0.000 0.538 64 R N -0.571 119.931 120.500 0.004 0.000 2.509 64 R HA 0.250 4.556 4.340 -0.056 0.000 0.297 64 R C 0.133 176.439 176.300 0.010 0.000 0.951 64 R CA -0.347 55.759 56.100 0.011 0.000 1.103 64 R CB 0.560 30.873 30.300 0.022 0.000 1.283 64 R HN -0.115 nan 8.270 nan 0.000 0.534 65 L N 1.393 122.617 121.223 0.001 0.000 2.332 65 L HA 0.449 4.755 4.340 -0.056 0.000 0.269 65 L C -0.015 176.850 176.870 -0.007 0.000 1.016 65 L CA -0.967 53.872 54.840 -0.002 0.000 0.809 65 L CB 1.476 43.533 42.059 -0.003 0.000 1.280 65 L HN -0.057 nan 8.230 nan 0.000 0.447 66 K N 0.180 120.575 120.400 -0.009 0.000 2.118 66 K HA 0.557 4.843 4.320 -0.056 0.000 0.254 66 K C 0.886 177.485 176.600 -0.001 0.000 0.961 66 K CA -0.186 56.097 56.287 -0.006 0.000 0.876 66 K CB 1.314 33.809 32.500 -0.008 0.000 1.077 66 K HN 0.626 nan 8.250 nan 0.000 0.440 67 A N 1.890 124.714 122.820 0.006 0.000 1.968 67 A HA -0.320 3.966 4.320 -0.056 0.000 0.227 67 A C 1.926 179.529 177.584 0.032 0.000 1.381 67 A CA 2.772 54.819 52.037 0.017 0.000 0.697 67 A CB -0.297 18.716 19.000 0.021 0.000 0.836 67 A HN 0.911 nan 8.150 nan 0.000 0.497 68 R N -3.009 117.509 120.500 0.030 0.000 4.770 68 R HA 0.211 4.517 4.340 -0.056 0.000 0.106 68 R C 0.187 176.491 176.300 0.007 0.000 0.672 68 R CA 0.335 56.469 56.100 0.058 0.000 1.062 68 R CB 0.352 30.711 30.300 0.098 0.000 1.509 68 R HN 0.334 nan 8.270 nan 0.000 0.407 69 K N 1.159 121.535 120.400 -0.040 0.000 2.172 69 K HA 0.243 4.529 4.320 -0.056 0.000 0.276 69 K C -1.122 175.357 176.600 -0.201 0.000 1.013 69 K CA -0.224 55.915 56.287 -0.247 0.000 0.913 69 K CB 0.918 33.305 32.500 -0.188 0.000 1.055 69 K HN 0.201 nan 8.250 nan 0.000 0.461 70 N N 6.056 124.587 118.700 -0.281 0.000 2.727 70 N HA 0.210 4.916 4.740 -0.056 0.000 0.252 70 N C -2.716 172.732 175.510 -0.104 0.000 1.283 70 N CA -1.099 51.866 53.050 -0.142 0.000 0.782 70 N CB 1.801 40.226 38.487 -0.103 0.000 1.199 70 N HN 0.521 nan 8.380 nan 0.000 0.520 71 P HA 0.142 nan 4.420 nan 0.000 0.275 71 P C 0.748 178.060 177.300 0.020 0.000 1.266 71 P CA 0.531 63.623 63.100 -0.014 0.000 0.793 71 P CB 0.681 32.381 31.700 -0.001 0.000 1.074 72 G N -0.791 108.037 108.800 0.046 0.000 2.221 72 G HA2 -0.205 3.721 3.960 -0.056 0.000 0.265 72 G HA3 -0.205 3.721 3.960 -0.056 0.000 0.265 72 G C -0.235 174.703 174.900 0.063 0.000 1.041 72 G CA -0.098 45.034 45.100 0.054 0.000 0.807 72 G HN 0.399 nan 8.290 nan 0.000 0.502 73 L N -0.524 120.746 121.223 0.079 0.000 2.375 73 L HA 0.659 4.965 4.340 -0.056 0.000 0.268 73 L C -0.306 176.622 176.870 0.098 0.000 1.058 73 L CA -1.000 53.894 54.840 0.090 0.000 0.803 73 L CB 1.182 43.305 42.059 0.107 0.000 1.212 73 L HN -0.045 nan 8.230 nan 0.000 0.451 74 D N 1.926 122.384 120.400 0.096 0.000 2.502 74 D HA 0.565 5.171 4.640 -0.056 0.000 0.249 74 D C -0.669 175.697 176.300 0.110 0.000 1.092 74 D CA -0.064 53.991 54.000 0.092 0.000 0.839 74 D CB 2.170 43.022 40.800 0.087 0.000 1.264 74 D HN 0.200 nan 8.370 nan 0.000 0.511 75 I N 1.766 122.396 120.570 0.100 0.000 2.433 75 I HA 0.342 4.478 4.170 -0.056 0.000 0.292 75 I C -0.704 175.487 176.117 0.122 0.000 1.001 75 I CA -1.109 60.264 61.300 0.121 0.000 1.119 75 I CB 1.844 39.921 38.000 0.128 0.000 1.289 75 I HN 0.181 nan 8.210 nan 0.000 0.438 76 F N 7.540 127.490 119.950 -0.001 0.000 2.334 76 F HA 0.491 4.985 4.527 -0.055 0.000 0.367 76 F C -0.473 175.285 175.800 -0.069 0.000 1.115 76 F CA -0.575 57.398 58.000 -0.045 0.000 1.116 76 F CB 0.792 39.777 39.000 -0.025 0.000 1.230 76 F HN 0.061 nan 8.300 nan 0.000 0.484 77 V N 6.910 126.488 119.914 -0.559 0.000 2.432 77 V HA 0.416 4.502 4.120 -0.056 0.000 0.275 77 V C -0.409 175.266 176.094 -0.698 0.000 1.043 77 V CA -0.690 61.337 62.300 -0.456 0.000 0.925 77 V CB 1.183 32.803 31.823 -0.339 0.000 0.985 77 V HN 0.500 nan 8.190 nan 0.000 0.466 78 V N 5.389 125.001 119.914 -0.503 0.000 2.409 78 V HA 0.326 4.413 4.120 -0.056 0.000 0.290 78 V C 0.128 176.059 176.094 -0.273 0.000 1.017 78 V CA -1.172 60.810 62.300 -0.530 0.000 0.841 78 V CB 1.536 32.962 31.823 -0.663 0.000 1.003 78 V HN 0.844 nan 8.190 nan 0.000 0.426 79 K N 2.874 123.135 120.400 -0.231 0.000 2.484 79 K HA 0.068 4.354 4.320 -0.056 0.000 0.280 79 K C 0.572 177.130 176.600 -0.069 0.000 1.013 79 K CA 0.117 56.327 56.287 -0.129 0.000 1.029 79 K CB 1.137 33.570 32.500 -0.112 0.000 0.902 79 K HN 0.624 nan 8.250 nan 0.000 0.481 80 E N 1.562 121.726 120.200 -0.060 0.000 2.447 80 E HA 0.183 4.499 4.350 -0.056 0.000 0.204 80 E C -0.740 175.865 176.600 0.007 0.000 0.977 80 E CA 0.578 56.948 56.400 -0.050 0.000 0.950 80 E CB 0.675 30.185 29.700 -0.316 0.000 0.975 80 E HN 0.728 nan 8.360 nan 0.000 0.496 81 A N -0.099 122.730 122.820 0.015 0.000 2.435 81 A HA -0.112 4.174 4.320 -0.056 0.000 0.686 81 A C -0.763 176.860 177.584 0.066 0.000 0.138 81 A CA -0.235 51.824 52.037 0.037 0.000 0.024 81 A CB -0.769 18.262 19.000 0.051 0.000 3.974 81 A HN 0.059 nan 8.150 nan 0.000 0.548 82 E N 0.798 121.035 120.200 0.061 0.000 2.259 82 E HA 0.222 4.538 4.350 -0.056 0.000 0.281 82 E C 0.845 177.524 176.600 0.132 0.000 1.027 82 E CA -0.565 55.879 56.400 0.072 0.000 0.838 82 E CB 0.963 30.682 29.700 0.032 0.000 1.066 82 E HN 0.580 nan 8.360 nan 0.000 0.401 83 N N 2.554 121.380 118.700 0.211 0.000 2.218 83 N HA -0.008 4.699 4.740 -0.056 0.000 0.231 83 N C 0.721 176.321 175.510 0.149 0.000 1.036 83 N CA 0.093 53.276 53.050 0.221 0.000 1.139 83 N CB 0.120 38.810 38.487 0.339 0.000 1.456 83 N HN 0.248 nan 8.380 nan 0.000 0.608 88 V N 1.883 121.487 119.914 -0.516 0.000 2.546 88 V HA 0.729 4.815 4.120 -0.056 0.000 0.284 88 V C -0.720 174.997 176.094 -0.627 0.000 1.050 88 V CA -0.247 61.807 62.300 -0.410 0.000 0.981 88 V CB 0.388 32.094 31.823 -0.195 0.000 0.990 88 V HN 0.781 nan 8.190 nan 0.000 0.474 89 F N 1.557 121.505 119.950 -0.003 0.000 2.603 89 F HA 0.657 5.150 4.527 -0.056 0.000 0.317 89 F C 0.216 175.967 175.800 -0.082 0.000 1.066 89 F CA -0.635 57.379 58.000 0.024 0.000 0.941 89 F CB 2.218 41.281 39.000 0.106 0.000 1.291 89 F HN 0.384 nan 8.300 nan 0.000 0.472 90 S N 0.517 116.336 115.700 0.198 0.000 2.500 90 S HA 0.617 5.053 4.470 -0.056 0.000 0.301 90 S C -1.740 172.980 174.600 0.200 0.000 1.092 90 S CA -0.474 57.756 58.200 0.049 0.000 1.030 90 S CB 0.456 63.669 63.200 0.021 0.000 1.031 90 S HN 0.358 nan 8.310 nan 0.000 0.483 91 Y N 3.444 123.871 120.300 0.213 0.000 2.383 91 Y HA 0.529 5.045 4.550 -0.057 0.000 0.344 91 Y C 1.419 177.507 175.900 0.314 0.000 0.986 91 Y CA 0.178 58.440 58.100 0.270 0.000 1.175 91 Y CB 0.473 39.130 38.460 0.328 0.000 1.152 91 Y HN 1.108 nan 8.280 nan 0.000 0.511 92 G N 2.386 111.492 108.800 0.510 0.000 2.556 92 G HA2 -0.037 3.890 3.960 -0.056 0.000 0.283 92 G HA3 -0.037 3.890 3.960 -0.056 0.000 0.283 92 G C 1.013 176.082 174.900 0.282 0.000 1.177 92 G CA 0.377 45.726 45.100 0.415 0.000 0.978 92 G HN 1.761 nan 8.290 nan 0.000 0.554 93 G N -2.267 106.678 108.800 0.242 0.000 2.180 93 G HA2 0.040 3.966 3.960 -0.056 0.000 0.263 93 G HA3 0.040 3.966 3.960 -0.056 0.000 0.263 93 G C 0.601 175.615 174.900 0.191 0.000 0.989 93 G CA 1.258 46.494 45.100 0.226 0.000 0.692 93 G HN 1.868 nan 8.290 nan 0.000 0.526 94 V N 1.559 121.575 119.914 0.169 0.000 2.555 94 V HA 0.654 4.741 4.120 -0.056 0.000 0.286 94 V C 0.879 177.038 176.094 0.107 0.000 1.044 94 V CA 0.671 63.054 62.300 0.139 0.000 1.026 94 V CB 1.118 33.019 31.823 0.130 0.000 0.981 94 V HN 0.844 nan 8.190 nan 0.000 0.480 95 T N 2.255 116.867 114.554 0.096 0.000 2.841 95 T HA 0.588 4.904 4.350 -0.056 0.000 0.296 95 T C -0.918 173.825 174.700 0.073 0.000 1.166 95 T CA -1.266 60.879 62.100 0.075 0.000 1.007 95 T CB 2.040 70.949 68.868 0.068 0.000 1.253 95 T HN 0.353 nan 8.240 nan 0.000 0.511 96 K N 1.707 122.145 120.400 0.063 0.000 2.144 96 K HA 0.330 4.616 4.320 -0.056 0.000 0.270 96 K C 0.441 177.084 176.600 0.070 0.000 1.005 96 K CA -0.750 55.575 56.287 0.063 0.000 0.932 96 K CB 1.173 33.706 32.500 0.054 0.000 1.021 96 K HN 0.876 nan 8.250 nan 0.000 0.462 97 K N 1.470 121.914 120.400 0.072 0.000 2.380 97 K HA 0.070 4.356 4.320 -0.056 0.000 0.267 97 K C -0.108 176.548 176.600 0.093 0.000 0.990 97 K CA -0.440 55.896 56.287 0.082 0.000 0.946 97 K CB 0.156 32.702 32.500 0.076 0.000 0.937 97 K HN 0.252 nan 8.250 nan 0.000 0.491 98 N N 2.185 120.957 118.700 0.119 0.000 2.232 98 N HA -0.119 4.587 4.740 -0.056 0.000 0.251 98 N C 0.622 176.208 175.510 0.127 0.000 1.242 98 N CA 0.381 53.528 53.050 0.161 0.000 0.837 98 N CB 0.440 39.077 38.487 0.251 0.000 1.079 98 N HN 0.601 nan 8.380 nan 0.000 0.461 99 Q N 0.532 120.405 119.800 0.122 0.000 2.390 99 Q HA 0.143 4.449 4.340 -0.056 0.000 0.216 99 Q C 1.133 177.153 176.000 0.033 0.000 0.916 99 Q CA 0.284 56.128 55.803 0.070 0.000 0.911 99 Q CB 0.092 28.863 28.738 0.055 0.000 1.035 99 Q HN 0.640 nan 8.270 nan 0.000 0.541 100 G N 1.112 109.938 108.800 0.042 0.000 2.667 100 G HA2 0.418 4.344 3.960 -0.056 0.000 0.250 100 G HA3 0.418 4.344 3.960 -0.056 0.000 0.250 100 G C -0.916 173.795 174.900 -0.316 0.000 1.212 100 G CA 0.070 45.045 45.100 -0.208 0.000 0.874 100 G HN 0.268 nan 8.290 nan 0.000 0.561 101 A N -0.088 122.373 122.820 -0.599 0.000 2.356 101 A HA 0.761 5.047 4.320 -0.056 0.000 0.310 101 A C -1.505 175.721 177.584 -0.596 0.000 1.075 101 A CA -0.586 51.240 52.037 -0.352 0.000 0.746 101 A CB 1.013 19.912 19.000 -0.168 0.000 1.221 101 A HN 0.614 nan 8.150 nan 0.000 0.443 102 Y N 0.219 120.549 120.300 0.049 0.000 2.512 102 Y HA 0.385 4.901 4.550 -0.057 0.000 0.348 102 Y C 0.873 176.815 175.900 0.070 0.000 0.990 102 Y CA -0.614 57.514 58.100 0.046 0.000 1.033 102 Y CB 1.215 39.686 38.460 0.018 0.000 1.259 102 Y HN 0.774 nan 8.280 nan 0.000 0.461 103 Y N 1.184 121.538 120.300 0.089 0.000 2.053 103 Y HA -0.262 4.254 4.550 -0.056 0.000 0.277 103 Y C 1.270 177.194 175.900 0.040 0.000 1.159 103 Y CA 2.603 60.719 58.100 0.028 0.000 1.125 103 Y CB 0.151 38.593 38.460 -0.030 0.000 0.969 103 Y HN 0.831 nan 8.280 nan 0.000 0.492 104 D N -3.032 117.335 120.400 -0.054 0.000 3.127 104 D HA 0.103 4.709 4.640 -0.056 0.000 0.177 104 D C -0.887 175.356 176.300 -0.095 0.000 1.288 104 D CA 0.353 54.292 54.000 -0.103 0.000 1.529 104 D CB -0.448 40.231 40.800 -0.201 0.000 1.196 104 D HN 0.043 nan 8.370 nan 0.000 0.174 105 Y N -0.274 119.842 120.300 -0.306 0.000 2.545 105 Y HA 0.565 5.080 4.550 -0.057 0.000 0.324 105 Y C 0.663 176.328 175.900 -0.392 0.000 1.220 105 Y CA -0.931 56.728 58.100 -0.736 0.000 1.290 105 Y CB 0.563 38.481 38.460 -0.904 0.000 1.355 105 Y HN -0.008 nan 8.280 nan 0.000 0.516 106 L N 0.729 121.773 121.223 -0.299 0.000 2.298 106 L HA 0.263 4.569 4.340 -0.056 0.000 0.209 106 L C -0.135 176.692 176.870 -0.072 0.000 1.084 106 L CA 0.798 55.427 54.840 -0.351 0.000 0.816 106 L CB -0.618 41.175 42.059 -0.444 0.000 0.967 106 L HN 0.842 nan 8.230 nan 0.000 0.460 107 N N -1.233 117.514 118.700 0.079 0.000 2.745 107 N HA 0.551 5.257 4.740 -0.056 0.000 0.256 107 N C -1.550 173.989 175.510 0.049 0.000 1.268 107 N CA 0.156 53.252 53.050 0.077 0.000 0.887 107 N CB 1.701 40.181 38.487 -0.011 0.000 1.575 107 N HN -0.152 nan 8.380 nan 0.000 0.496 108 A N 2.295 125.101 122.820 -0.023 0.000 3.370 108 A HA 0.430 4.716 4.320 -0.056 0.000 0.295 108 A C -2.677 174.783 177.584 -0.207 0.000 1.030 108 A CA -0.909 50.967 52.037 -0.269 0.000 0.883 108 A CB 0.294 19.083 19.000 -0.352 0.000 1.191 108 A HN 0.446 nan 8.150 nan 0.000 0.507 109 P HA 0.201 nan 4.420 nan 0.000 0.275 109 P C -0.551 176.690 177.300 -0.098 0.000 1.228 109 P CA 0.033 63.080 63.100 -0.088 0.000 0.786 109 P CB 0.905 32.568 31.700 -0.061 0.000 0.927 110 K N 1.558 121.918 120.400 -0.067 0.000 2.355 110 K HA 0.224 4.510 4.320 -0.056 0.000 0.270 110 K C -0.158 176.470 176.600 0.046 0.000 1.003 110 K CA 0.072 56.331 56.287 -0.047 0.000 0.957 110 K CB 0.155 32.620 32.500 -0.057 0.000 0.939 110 K HN 0.375 nan 8.250 nan 0.000 0.482 111 F N 3.127 122.987 119.950 -0.149 0.000 2.366 111 F HA 0.229 4.722 4.527 -0.056 0.000 0.366 111 F C -0.977 174.743 175.800 -0.133 0.000 1.096 111 F CA -1.457 56.455 58.000 -0.146 0.000 1.060 111 F CB 0.637 39.535 39.000 -0.170 0.000 1.282 111 F HN 0.094 nan 8.300 nan 0.000 0.450 112 V N 8.034 127.871 119.914 -0.128 0.000 2.368 112 V HA 0.282 4.368 4.120 -0.056 0.000 0.266 112 V C 0.146 175.986 176.094 -0.423 0.000 1.045 112 V CA -0.367 61.775 62.300 -0.263 0.000 0.899 112 V CB 0.894 32.625 31.823 -0.153 0.000 1.006 112 V HN 0.498 nan 8.190 nan 0.000 0.470 113 I N 5.973 126.224 120.570 -0.533 0.000 2.330 113 I HA 0.387 4.523 4.170 -0.056 0.000 0.289 113 I C 0.285 176.150 176.117 -0.421 0.000 1.001 113 I CA -0.007 60.916 61.300 -0.628 0.000 1.193 113 I CB 1.000 38.431 38.000 -0.949 0.000 1.345 113 I HN 0.434 nan 8.210 nan 0.000 0.461 114 K N 6.507 126.729 120.400 -0.297 0.000 2.339 114 K HA 0.413 4.699 4.320 -0.056 0.000 0.264 114 K C -0.587 175.939 176.600 -0.123 0.000 0.986 114 K CA -0.841 55.336 56.287 -0.184 0.000 0.866 114 K CB 1.853 34.270 32.500 -0.138 0.000 1.103 114 K HN 0.384 nan 8.250 nan 0.000 0.441 115 K N 3.774 124.152 120.400 -0.038 0.000 2.425 115 K HA 0.140 4.427 4.320 -0.056 0.000 0.259 115 K C -0.643 175.990 176.600 0.054 0.000 0.978 115 K CA -0.427 55.873 56.287 0.021 0.000 0.883 115 K CB 1.013 33.570 32.500 0.095 0.000 1.110 115 K HN 0.499 nan 8.250 nan 0.000 0.436 116 E N 2.666 122.880 120.200 0.024 0.000 2.558 116 E HA -0.040 4.276 4.350 -0.056 0.000 0.255 116 E C 0.255 176.879 176.600 0.039 0.000 0.968 116 E CA 0.261 56.678 56.400 0.027 0.000 0.939 116 E CB 0.707 30.417 29.700 0.017 0.000 0.921 116 E HN 0.505 nan 8.360 nan 0.000 0.477 117 V N 0.089 120.028 119.914 0.042 0.000 3.554 117 V HA 0.247 4.333 4.120 -0.056 0.000 0.309 117 V C -0.435 175.675 176.094 0.027 0.000 1.435 117 V CA -0.944 61.377 62.300 0.035 0.000 0.978 117 V CB 0.887 32.733 31.823 0.038 0.000 1.144 117 V HN 0.334 nan 8.190 nan 0.000 0.479 118 D N 2.070 122.482 120.400 0.021 0.000 2.641 118 D HA 0.461 5.067 4.640 -0.056 0.000 0.241 118 D C 1.056 177.367 176.300 0.019 0.000 1.182 118 D CA 1.756 55.766 54.000 0.017 0.000 1.329 118 D CB -0.649 40.158 40.800 0.012 0.000 1.139 118 D HN 1.563 nan 8.370 nan 0.000 0.492 119 A N 0.844 123.675 122.820 0.018 0.000 2.869 119 A HA 0.020 4.306 4.320 -0.056 0.000 0.280 119 A C 0.951 178.546 177.584 0.019 0.000 1.458 119 A CA 0.923 52.970 52.037 0.016 0.000 0.776 119 A CB -1.483 17.525 19.000 0.012 0.000 1.028 119 A HN 0.676 nan 8.150 nan 0.000 0.547 120 G N -2.895 105.920 108.800 0.026 0.000 2.663 120 G HA2 0.716 4.642 3.960 -0.056 0.000 0.299 120 G HA3 0.716 4.642 3.960 -0.056 0.000 0.299 120 G C -1.137 173.787 174.900 0.041 0.000 1.372 120 G CA 0.100 45.220 45.100 0.033 0.000 0.781 120 G HN 1.284 nan 8.290 nan 0.000 0.491 121 V N 0.151 120.094 119.914 0.049 0.000 2.686 121 V HA 0.460 4.546 4.120 -0.056 0.000 0.306 121 V C -1.618 174.534 176.094 0.096 0.000 1.065 121 V CA -0.717 61.615 62.300 0.053 0.000 0.894 121 V CB 1.821 33.646 31.823 0.004 0.000 1.004 121 V HN 0.790 nan 8.190 nan 0.000 0.424 122 Y N 3.315 123.613 120.300 -0.003 0.000 2.353 122 Y HA 0.634 5.150 4.550 -0.057 0.000 0.340 122 Y C 0.237 176.138 175.900 0.002 0.000 0.972 122 Y CA -0.091 58.020 58.100 0.019 0.000 1.157 122 Y CB 1.452 39.944 38.460 0.053 0.000 1.157 122 Y HN 0.649 nan 8.280 nan 0.000 0.495 123 T N 6.268 120.469 114.554 -0.588 0.000 2.794 123 T HA 0.222 4.538 4.350 -0.056 0.000 0.280 123 T C -1.615 172.757 174.700 -0.547 0.000 0.987 123 T CA -0.360 61.462 62.100 -0.464 0.000 0.993 123 T CB 0.309 69.013 68.868 -0.273 0.000 0.939 123 T HN 0.661 nan 8.240 nan 0.000 0.449 124 H N 2.041 120.834 119.070 -0.461 0.000 2.658 124 H HA 0.623 5.145 4.556 -0.057 0.000 0.337 124 H C -1.089 174.120 175.328 -0.199 0.000 1.009 124 H CA -0.517 55.386 56.048 -0.241 0.000 1.231 124 H CB 0.725 30.544 29.762 0.095 0.000 1.508 124 H HN 0.369 nan 8.280 nan 0.000 0.517 125 V N 5.930 125.545 119.914 -0.499 0.000 2.539 125 V HA 0.425 4.511 4.120 -0.056 0.000 0.292 125 V C -0.212 175.614 176.094 -0.447 0.000 1.045 125 V CA -0.457 61.612 62.300 -0.384 0.000 0.945 125 V CB 1.201 32.882 31.823 -0.236 0.000 0.993 125 V HN 0.931 nan 8.190 nan 0.000 0.464 126 K N 3.465 123.731 120.400 -0.223 0.000 2.579 126 K HA 0.640 4.926 4.320 -0.056 0.000 0.284 126 K C -1.288 175.264 176.600 -0.080 0.000 0.990 126 K CA -1.118 55.104 56.287 -0.108 0.000 0.880 126 K CB 1.937 34.469 32.500 0.054 0.000 1.488 126 K HN 0.364 nan 8.250 nan 0.000 0.425 127 R N 1.230 121.642 120.500 -0.147 0.000 2.486 127 R HA 0.258 4.564 4.340 -0.056 0.000 0.286 127 R C -0.974 175.045 176.300 -0.468 0.000 0.999 127 R CA -0.848 55.034 56.100 -0.365 0.000 0.993 127 R CB 1.099 31.026 30.300 -0.621 0.000 1.084 127 R HN 0.730 nan 8.270 nan 0.000 0.487 128 H N 1.444 120.183 119.070 -0.551 0.000 2.587 128 H HA 0.264 4.786 4.556 -0.057 0.000 0.325 128 H C -1.134 173.864 175.328 -0.549 0.000 1.012 128 H CA -0.449 55.322 56.048 -0.462 0.000 1.213 128 H CB 0.418 29.985 29.762 -0.325 0.000 1.431 128 H HN 0.377 nan 8.280 nan 0.000 0.492 129 Y N 5.659 125.647 120.300 -0.520 0.000 2.452 129 Y HA 0.179 4.695 4.550 -0.057 0.000 0.348 129 Y C -0.056 175.662 175.900 -0.304 0.000 0.985 129 Y CA -0.627 57.174 58.100 -0.498 0.000 1.214 129 Y CB 0.325 38.464 38.460 -0.535 0.000 1.136 129 Y HN 0.486 nan 8.280 nan 0.000 0.523 130 I N 4.756 125.247 120.570 -0.131 0.000 2.315 130 I HA 0.046 4.183 4.170 -0.056 0.000 0.291 130 I C -0.162 175.871 176.117 -0.140 0.000 1.006 130 I CA -0.580 60.698 61.300 -0.036 0.000 1.265 130 I CB 0.765 38.748 38.000 -0.029 0.000 1.387 130 I HN 0.719 nan 8.210 nan 0.000 0.475 131 Y N 4.504 124.810 120.300 0.010 0.000 2.481 131 Y HA 0.205 4.721 4.550 -0.056 0.000 0.258 131 Y C 0.736 176.600 175.900 -0.060 0.000 1.103 131 Y CA 0.182 58.277 58.100 -0.009 0.000 1.287 131 Y CB 0.516 38.990 38.460 0.023 0.000 1.108 131 Y HN 0.360 nan 8.280 nan 0.000 0.529 132 K N 0.501 120.946 120.400 0.074 0.000 2.182 132 K HA 0.168 4.454 4.320 -0.056 0.000 0.262 132 K C 0.350 176.951 176.600 0.002 0.000 0.957 132 K CA -0.352 55.966 56.287 0.051 0.000 0.842 132 K CB 1.763 34.307 32.500 0.072 0.000 1.099 132 K HN 0.080 nan 8.250 nan 0.000 0.438 133 E N 1.684 121.898 120.200 0.023 0.000 2.070 133 E HA -0.192 4.124 4.350 -0.056 0.000 0.197 133 E C -0.368 176.250 176.600 0.030 0.000 1.004 133 E CA 1.367 57.789 56.400 0.036 0.000 0.805 133 E CB 0.201 29.956 29.700 0.092 0.000 0.744 133 E HN 0.447 nan 8.360 nan 0.000 0.451 134 E N 0.665 120.887 120.200 0.038 0.000 2.102 134 E HA 0.295 4.611 4.350 -0.056 0.000 0.263 134 E C -1.582 175.030 176.600 0.019 0.000 0.894 134 E CA -0.330 56.086 56.400 0.027 0.000 0.746 134 E CB 2.323 32.046 29.700 0.038 0.000 1.129 134 E HN -0.118 nan 8.360 nan 0.000 0.416 135 V N 3.659 123.569 119.914 -0.007 0.000 2.384 135 V HA 0.233 4.319 4.120 -0.056 0.000 0.287 135 V C -0.081 175.984 176.094 -0.048 0.000 1.020 135 V CA -0.489 61.797 62.300 -0.024 0.000 0.850 135 V CB 1.622 33.426 31.823 -0.032 0.000 0.987 135 V HN 0.765 nan 8.190 nan 0.000 0.436 136 S N 6.621 122.300 115.700 -0.034 0.000 2.572 136 S HA 0.257 4.693 4.470 -0.056 0.000 0.279 136 S C 1.130 175.694 174.600 -0.060 0.000 1.341 136 S CA -0.403 57.779 58.200 -0.030 0.000 1.043 136 S CB 0.939 64.154 63.200 0.024 0.000 0.887 136 S HN 0.707 nan 8.310 nan 0.000 0.516 137 L N 1.668 122.864 121.223 -0.045 0.000 2.265 137 L HA -0.105 4.201 4.340 -0.056 0.000 0.215 137 L C 2.721 179.567 176.870 -0.040 0.000 1.117 137 L CA 1.563 56.413 54.840 0.017 0.000 0.782 137 L CB -0.597 41.523 42.059 0.102 0.000 0.914 137 L HN 0.889 nan 8.230 nan 0.000 0.441 138 K N 0.900 121.295 120.400 -0.009 0.000 2.103 138 K HA -0.267 4.019 4.320 -0.056 0.000 0.207 138 K C 2.006 178.589 176.600 -0.029 0.000 1.048 138 K CA 1.898 58.217 56.287 0.054 0.000 0.930 138 K CB 0.025 32.635 32.500 0.182 0.000 0.716 138 K HN 0.353 nan 8.250 nan 0.000 0.444 139 E N 0.282 120.320 120.200 -0.271 0.000 2.158 139 E HA -0.110 4.206 4.350 -0.056 0.000 0.191 139 E C 2.013 178.385 176.600 -0.381 0.000 0.982 139 E CA 0.464 56.404 56.400 -0.766 0.000 0.823 139 E CB 0.057 29.239 29.700 -0.865 0.000 0.766 139 E HN 0.331 nan 8.360 nan 0.000 0.468 140 L N 0.778 121.875 121.223 -0.210 0.000 2.109 140 L HA -0.094 4.212 4.340 -0.056 0.000 0.207 140 L C 2.290 179.056 176.870 -0.173 0.000 1.086 140 L CA 1.330 56.085 54.840 -0.141 0.000 0.760 140 L CB -0.315 41.735 42.059 -0.015 0.000 0.910 140 L HN 0.180 nan 8.230 nan 0.000 0.437 141 D N -0.050 120.112 120.400 -0.396 0.000 2.106 141 D HA -0.288 4.319 4.640 -0.056 0.000 0.191 141 D C 2.024 178.269 176.300 -0.092 0.000 0.997 141 D CA 1.587 55.216 54.000 -0.618 0.000 0.834 141 D CB -0.077 40.274 40.800 -0.748 0.000 0.956 141 D HN 0.175 nan 8.370 nan 0.000 0.448 142 F N 0.878 120.849 119.950 0.035 0.000 2.051 142 F HA -0.042 4.453 4.527 -0.055 0.000 0.296 142 F C 2.290 178.207 175.800 0.195 0.000 1.122 142 F CA 1.448 59.621 58.000 0.289 0.000 1.201 142 F CB -0.087 39.159 39.000 0.410 0.000 0.978 142 F HN -0.147 nan 8.300 nan 0.000 0.472 143 K N 0.168 120.723 120.400 0.259 0.000 2.026 143 K HA -0.175 4.111 4.320 -0.056 0.000 0.208 143 K C 2.098 178.770 176.600 0.120 0.000 1.048 143 K CA 1.821 58.233 56.287 0.208 0.000 0.929 143 K CB -0.568 32.035 32.500 0.172 0.000 0.713 143 K HN 0.311 nan 8.250 nan 0.000 0.439 144 L N 0.685 121.901 121.223 -0.011 0.000 1.971 144 L HA -0.273 4.033 4.340 -0.056 0.000 0.215 144 L C 2.629 179.560 176.870 0.101 0.000 1.072 144 L CA 1.571 56.389 54.840 -0.038 0.000 0.758 144 L CB -0.526 41.397 42.059 -0.227 0.000 0.889 144 L HN 0.207 nan 8.230 nan 0.000 0.433 145 R N -0.502 119.968 120.500 -0.049 0.000 2.091 145 R HA -0.231 4.075 4.340 -0.056 0.000 0.238 145 R C 2.294 178.571 176.300 -0.039 0.000 1.136 145 R CA 1.716 57.737 56.100 -0.132 0.000 0.959 145 R CB -0.368 29.631 30.300 -0.502 0.000 0.856 145 R HN 0.471 nan 8.270 nan 0.000 0.437 146 Q N 0.026 119.795 119.800 -0.051 0.000 2.002 146 Q HA -0.260 4.046 4.340 -0.056 0.000 0.204 146 Q C 1.944 178.011 176.000 0.112 0.000 0.988 146 Q CA 1.889 57.685 55.803 -0.012 0.000 0.843 146 Q CB -0.330 28.374 28.738 -0.057 0.000 0.908 146 Q HN 0.356 nan 8.270 nan 0.000 0.420 147 Y N 0.701 121.056 120.300 0.092 0.000 2.132 147 Y HA -0.298 4.218 4.550 -0.057 0.000 0.280 147 Y C 1.715 177.731 175.900 0.193 0.000 1.193 147 Y CA 2.068 60.270 58.100 0.171 0.000 1.157 147 Y CB -0.184 38.438 38.460 0.270 0.000 0.966 147 Y HN 0.170 nan 8.280 nan 0.000 0.511 148 L N -0.935 120.441 121.223 0.255 0.000 2.179 148 L HA -0.131 4.175 4.340 -0.056 0.000 0.208 148 L C 2.299 179.189 176.870 0.033 0.000 1.096 148 L CA 0.754 55.703 54.840 0.182 0.000 0.779 148 L CB -0.338 41.812 42.059 0.152 0.000 0.922 148 L HN 0.243 nan 8.230 nan 0.000 0.443 149 I N -0.497 120.075 120.570 0.002 0.000 2.179 149 I HA -0.309 3.827 4.170 -0.056 0.000 0.242 149 I C 2.494 178.590 176.117 -0.035 0.000 1.088 149 I CA 1.457 62.758 61.300 0.002 0.000 1.357 149 I CB -0.143 37.904 38.000 0.079 0.000 1.051 149 I HN 0.273 nan 8.210 nan 0.000 0.409 150 Q N 0.070 119.827 119.800 -0.072 0.000 2.187 150 Q HA -0.110 4.196 4.340 -0.056 0.000 0.199 150 Q C 1.453 177.313 176.000 -0.233 0.000 0.957 150 Q CA 1.353 57.085 55.803 -0.118 0.000 0.857 150 Q CB 0.066 28.752 28.738 -0.087 0.000 0.929 150 Q HN 0.481 nan 8.270 nan 0.000 0.453 151 N N -1.669 116.811 118.700 -0.367 0.000 2.273 151 N HA 0.119 4.825 4.740 -0.056 0.000 0.192 151 N C -0.211 174.804 175.510 -0.826 0.000 1.132 151 N CA 0.314 52.985 53.050 -0.632 0.000 0.887 151 N CB 0.711 38.630 38.487 -0.946 0.000 1.048 151 N HN 0.048 nan 8.380 nan 0.000 0.490 152 F N 0.052 119.862 119.950 -0.233 0.000 2.825 152 F HA 0.263 4.756 4.527 -0.057 0.000 0.322 152 F C -0.086 175.639 175.800 -0.124 0.000 1.127 152 F CA -0.383 57.522 58.000 -0.158 0.000 1.164 152 F CB 0.678 39.611 39.000 -0.113 0.000 1.101 152 F HN -0.231 nan 8.300 nan 0.000 0.529 153 D N 0.668 121.055 120.400 -0.021 0.000 3.076 153 D HA -0.179 4.428 4.640 -0.056 0.000 0.218 153 D C 0.212 176.498 176.300 -0.024 0.000 1.156 153 D CA 0.413 54.400 54.000 -0.021 0.000 0.921 153 D CB -1.267 39.518 40.800 -0.025 0.000 1.113 153 D HN 0.137 nan 8.370 nan 0.000 0.418 154 L N 0.174 121.356 121.223 -0.068 0.000 2.593 154 L HA -0.096 4.210 4.340 -0.056 0.000 0.287 154 L C 0.762 177.528 176.870 -0.173 0.000 1.243 154 L CA 0.840 55.529 54.840 -0.252 0.000 0.890 154 L CB -0.333 41.470 42.059 -0.427 0.000 1.134 154 L HN 0.277 nan 8.230 nan 0.000 0.502 155 Y N 1.282 121.589 120.300 0.012 0.000 4.929 155 Y HA -0.355 4.161 4.550 -0.056 0.000 0.253 155 Y C 1.635 177.514 175.900 -0.035 0.000 0.946 155 Y CA 1.122 59.216 58.100 -0.010 0.000 1.905 155 Y CB -2.061 36.418 38.460 0.033 0.000 1.400 155 Y HN 0.653 nan 8.280 nan 0.000 0.531 156 K N 0.574 121.025 120.400 0.086 0.000 2.116 156 K HA 0.019 4.305 4.320 -0.056 0.000 0.203 156 K C 0.722 177.299 176.600 -0.039 0.000 1.052 156 K CA 1.244 57.552 56.287 0.036 0.000 0.952 156 K CB 0.128 32.644 32.500 0.026 0.000 0.729 156 K HN 0.263 nan 8.250 nan 0.000 0.446 157 K N 0.036 120.417 120.400 -0.032 0.000 2.185 157 K HA 0.229 4.515 4.320 -0.056 0.000 0.240 157 K C -0.569 175.998 176.600 -0.055 0.000 0.983 157 K CA -0.963 55.290 56.287 -0.057 0.000 0.873 157 K CB 0.776 33.292 32.500 0.027 0.000 1.118 157 K HN -0.234 nan 8.250 nan 0.000 0.441 158 F N 3.037 123.004 119.950 0.030 0.000 2.590 158 F HA 0.003 4.496 4.527 -0.057 0.000 0.389 158 F C -1.009 174.824 175.800 0.054 0.000 1.049 158 F CA -1.250 56.772 58.000 0.036 0.000 1.199 158 F CB 0.180 39.187 39.000 0.011 0.000 1.058 158 F HN 0.454 nan 8.300 nan 0.000 0.556 159 P HA -0.153 nan 4.420 nan 0.000 0.223 159 P C 0.347 177.732 177.300 0.141 0.000 1.151 159 P CA 1.046 64.253 63.100 0.179 0.000 0.787 159 P CB 0.265 32.114 31.700 0.247 0.000 0.788 160 K N -0.777 119.717 120.400 0.157 0.000 1.888 160 K HA -0.209 4.077 4.320 -0.056 0.000 0.114 160 K C 0.567 177.207 176.600 0.067 0.000 1.252 160 K CA 1.956 58.294 56.287 0.085 0.000 0.446 160 K CB -2.039 30.495 32.500 0.056 0.000 0.566 160 K HN 0.109 nan 8.250 nan 0.000 0.937 161 D N 1.653 122.077 120.400 0.041 0.000 2.346 161 D HA 0.052 4.659 4.640 -0.056 0.000 0.248 161 D C -0.350 175.967 176.300 0.028 0.000 1.173 161 D CA 0.462 54.480 54.000 0.031 0.000 0.878 161 D CB -0.214 40.593 40.800 0.013 0.000 0.919 161 D HN 0.190 nan 8.370 nan 0.000 0.513 162 S N 0.917 116.640 115.700 0.038 0.000 2.537 162 S HA 0.122 4.558 4.470 -0.056 0.000 0.286 162 S C 0.549 175.165 174.600 0.028 0.000 1.299 162 S CA 0.204 58.414 58.200 0.017 0.000 1.067 162 S CB 1.315 64.514 63.200 -0.002 0.000 0.864 162 S HN 0.109 nan 8.310 nan 0.000 0.494 163 K N 1.907 122.315 120.400 0.012 0.000 2.469 163 K HA 0.542 4.828 4.320 -0.056 0.000 0.254 163 K C -1.088 175.531 176.600 0.031 0.000 0.939 163 K CA -0.588 55.715 56.287 0.026 0.000 0.812 163 K CB 1.972 34.465 32.500 -0.013 0.000 1.301 163 K HN 0.441 nan 8.250 nan 0.000 0.433 164 I N 1.914 122.530 120.570 0.075 0.000 2.441 164 I HA 0.319 4.455 4.170 -0.056 0.000 0.295 164 I C -0.497 175.577 176.117 -0.071 0.000 0.994 164 I CA -0.652 60.699 61.300 0.085 0.000 1.144 164 I CB 1.716 39.860 38.000 0.241 0.000 1.314 164 I HN 0.314 nan 8.210 nan 0.000 0.445 165 K N 5.104 125.446 120.400 -0.096 0.000 2.413 165 K HA 0.556 4.842 4.320 -0.056 0.000 0.257 165 K C -1.418 175.097 176.600 -0.142 0.000 0.946 165 K CA -0.565 55.608 56.287 -0.189 0.000 0.823 165 K CB 1.760 34.127 32.500 -0.221 0.000 1.109 165 K HN 0.329 nan 8.250 nan 0.000 0.427 166 V N 6.539 126.358 119.914 -0.158 0.000 2.348 166 V HA 0.322 4.409 4.120 -0.056 0.000 0.270 166 V C -0.041 176.096 176.094 0.072 0.000 1.037 166 V CA -0.562 61.710 62.300 -0.045 0.000 0.872 166 V CB 0.665 32.462 31.823 -0.042 0.000 1.002 166 V HN 0.662 nan 8.190 nan 0.000 0.464 167 I N 6.146 126.739 120.570 0.038 0.000 2.336 167 I HA 0.399 4.535 4.170 -0.056 0.000 0.292 167 I C 0.221 176.374 176.117 0.061 0.000 0.991 167 I CA -0.268 61.070 61.300 0.063 0.000 1.227 167 I CB 1.423 39.434 38.000 0.019 0.000 1.366 167 I HN 0.397 nan 8.210 nan 0.000 0.466 168 M N 4.657 124.299 119.600 0.070 0.000 2.369 168 M HA 0.345 4.791 4.480 -0.056 0.000 0.291 168 M C 1.226 177.544 176.300 0.030 0.000 1.178 168 M CA -0.467 54.868 55.300 0.059 0.000 0.996 168 M CB 0.801 33.447 32.600 0.077 0.000 1.472 168 M HN 0.476 nan 8.290 nan 0.000 0.496 169 K N 0.711 121.125 120.400 0.025 0.000 2.057 169 K HA -0.185 4.102 4.320 -0.056 0.000 0.207 169 K C 1.083 177.687 176.600 0.007 0.000 1.049 169 K CA 1.982 58.278 56.287 0.014 0.000 0.931 169 K CB -0.246 32.263 32.500 0.014 0.000 0.714 169 K HN 0.685 nan 8.250 nan 0.000 0.440 170 D N -0.978 119.424 120.400 0.003 0.000 2.348 170 D HA -0.045 4.561 4.640 -0.056 0.000 0.216 170 D C 1.166 177.454 176.300 -0.019 0.000 0.970 170 D CA 1.111 55.105 54.000 -0.009 0.000 0.889 170 D CB 0.118 40.909 40.800 -0.016 0.000 0.912 170 D HN 0.348 nan 8.370 nan 0.000 0.524 171 G N -1.047 107.746 108.800 -0.011 0.000 2.201 171 G HA2 -0.128 3.798 3.960 -0.056 0.000 0.212 171 G HA3 -0.128 3.798 3.960 -0.056 0.000 0.212 171 G C 0.640 175.521 174.900 -0.033 0.000 0.994 171 G CA -0.054 45.046 45.100 0.000 0.000 0.644 171 G HN 0.760 nan 8.290 nan 0.000 0.508 172 G N 0.236 108.967 108.800 -0.115 0.000 2.491 172 G HA2 0.651 4.577 3.960 -0.056 0.000 0.242 172 G HA3 0.651 4.577 3.960 -0.056 0.000 0.242 172 G C -0.175 174.552 174.900 -0.289 0.000 1.266 172 G CA 0.567 45.485 45.100 -0.304 0.000 0.844 172 G HN 1.438 nan 8.290 nan 0.000 0.571 173 Y N -0.608 119.435 120.300 -0.428 0.000 2.677 173 Y HA 0.755 5.271 4.550 -0.057 0.000 0.334 173 Y C -1.657 173.771 175.900 -0.787 0.000 1.154 173 Y CA -2.707 55.124 58.100 -0.449 0.000 1.070 173 Y CB 1.236 39.556 38.460 -0.234 0.000 1.294 173 Y HN 0.468 nan 8.280 nan 0.000 0.475 174 Y N -0.277 120.081 120.300 0.097 0.000 2.386 174 Y HA 0.626 5.142 4.550 -0.056 0.000 0.334 174 Y C -0.647 175.021 175.900 -0.386 0.000 1.002 174 Y CA -1.013 57.007 58.100 -0.134 0.000 1.068 174 Y CB 2.637 40.953 38.460 -0.241 0.000 1.203 174 Y HN 0.678 nan 8.280 nan 0.000 0.443 175 T N 4.434 118.876 114.554 -0.187 0.000 2.797 175 T HA 0.531 4.847 4.350 -0.056 0.000 0.279 175 T C -1.157 173.424 174.700 -0.199 0.000 0.991 175 T CA -0.596 61.360 62.100 -0.240 0.000 0.979 175 T CB 0.361 69.197 68.868 -0.055 0.000 0.943 175 T HN 0.195 nan 8.240 nan 0.000 0.444 176 F N 2.126 122.110 119.950 0.057 0.000 2.366 176 F HA 0.334 4.827 4.527 -0.056 0.000 0.366 176 F C 0.792 176.614 175.800 0.036 0.000 1.096 176 F CA -1.633 56.395 58.000 0.047 0.000 1.060 176 F CB 0.543 39.559 39.000 0.026 0.000 1.282 176 F HN 0.495 nan 8.300 nan 0.000 0.450 177 E N 3.969 124.300 120.200 0.218 0.000 2.299 177 E HA 0.126 4.442 4.350 -0.056 0.000 0.272 177 E C 0.656 177.351 176.600 0.157 0.000 1.043 177 E CA -0.021 56.466 56.400 0.144 0.000 0.895 177 E CB 1.054 30.823 29.700 0.115 0.000 1.011 177 E HN 0.672 nan 8.360 nan 0.000 0.432 178 L N 2.968 124.275 121.223 0.139 0.000 2.592 178 L HA -0.055 4.251 4.340 -0.056 0.000 0.227 178 L C 1.622 178.655 176.870 0.270 0.000 1.127 178 L CA 0.070 55.011 54.840 0.167 0.000 0.884 178 L CB -0.397 41.703 42.059 0.068 0.000 1.065 178 L HN 0.483 nan 8.230 nan 0.000 0.457 179 N N 1.434 120.254 118.700 0.199 0.000 2.457 179 N HA -0.116 4.590 4.740 -0.056 0.000 0.180 179 N C 0.222 175.817 175.510 0.143 0.000 1.050 179 N CA 0.463 53.628 53.050 0.190 0.000 0.906 179 N CB -0.054 38.518 38.487 0.142 0.000 0.968 179 N HN 0.371 nan 8.380 nan 0.000 0.445 180 K N -0.905 119.579 120.400 0.140 0.000 2.340 180 K HA 0.399 4.685 4.320 -0.056 0.000 0.244 180 K C -0.773 175.921 176.600 0.155 0.000 0.973 180 K CA -1.072 55.285 56.287 0.117 0.000 0.828 180 K CB 2.009 34.564 32.500 0.091 0.000 1.226 180 K HN -0.189 nan 8.250 nan 0.000 0.437 181 K N 1.224 121.704 120.400 0.133 0.000 2.414 181 K HA 0.037 4.324 4.320 -0.056 0.000 0.272 181 K C -0.346 176.341 176.600 0.145 0.000 0.993 181 K CA -0.524 55.865 56.287 0.170 0.000 0.964 181 K CB 0.353 32.838 32.500 -0.025 0.000 0.925 181 K HN 0.575 nan 8.250 nan 0.000 0.487 182 L N 4.370 125.710 121.223 0.195 0.000 2.513 182 L HA -0.036 4.270 4.340 -0.056 0.000 0.272 182 L C -0.161 176.730 176.870 0.035 0.000 1.187 182 L CA 0.833 55.738 54.840 0.109 0.000 0.895 182 L CB 0.426 42.541 42.059 0.093 0.000 1.147 182 L HN 0.593 nan 8.230 nan 0.000 0.483 183 Q N 7.015 126.792 119.800 -0.037 0.000 2.300 183 Q HA 0.001 4.307 4.340 -0.056 0.000 0.280 183 Q C -1.428 174.450 176.000 -0.204 0.000 1.033 183 Q CA -1.168 54.569 55.803 -0.110 0.000 0.903 183 Q CB 0.455 29.097 28.738 -0.160 0.000 1.195 183 Q HN 0.560 nan 8.270 nan 0.000 0.386 184 P HA -0.306 nan 4.420 nan 0.000 0.218 184 P C 1.061 178.070 177.300 -0.484 0.000 1.165 184 P CA 1.834 64.869 63.100 -0.109 0.000 0.922 184 P CB -0.248 31.415 31.700 -0.062 0.000 0.794 185 H N -0.768 118.013 119.070 -0.481 0.000 2.518 185 H HA -0.021 4.501 4.556 -0.057 0.000 0.292 185 H C 1.472 176.539 175.328 -0.434 0.000 1.068 185 H CA 0.989 56.617 56.048 -0.700 0.000 1.275 185 H CB -0.529 29.031 29.762 -0.336 0.000 1.375 185 H HN 0.184 nan 8.280 nan 0.000 0.563 186 R N -0.162 119.974 120.500 -0.606 0.000 2.276 186 R HA 0.175 4.481 4.340 -0.056 0.000 0.196 186 R C 1.994 178.211 176.300 -0.137 0.000 0.961 186 R CA 0.334 56.272 56.100 -0.270 0.000 1.024 186 R CB 0.171 30.350 30.300 -0.202 0.000 0.940 186 R HN 0.311 nan 8.270 nan 0.000 0.480 187 M N -0.282 119.219 119.600 -0.165 0.000 2.562 187 M HA -0.019 4.427 4.480 -0.056 0.000 0.257 187 M C 1.104 177.423 176.300 0.032 0.000 1.099 187 M CA 1.210 56.507 55.300 -0.005 0.000 1.099 187 M CB 0.452 33.119 32.600 0.112 0.000 1.427 187 M HN -0.066 nan 8.290 nan 0.000 0.489 188 S N -0.512 115.160 115.700 -0.046 0.000 2.540 188 S HA 0.075 4.511 4.470 -0.056 0.000 0.218 188 S C -0.042 174.565 174.600 0.012 0.000 0.977 188 S CA -0.188 58.030 58.200 0.030 0.000 0.918 188 S CB 0.045 63.282 63.200 0.063 0.000 0.806 188 S HN 0.322 nan 8.310 nan 0.000 0.496 189 D N 2.014 122.407 120.400 -0.012 0.000 2.351 189 D HA 0.274 4.880 4.640 -0.056 0.000 0.251 189 D C -0.421 175.858 176.300 -0.035 0.000 1.137 189 D CA 0.272 54.268 54.000 -0.008 0.000 0.879 189 D CB 1.470 42.274 40.800 0.006 0.000 1.181 189 D HN -0.045 nan 8.370 nan 0.000 0.448 190 V N 4.030 123.924 119.914 -0.033 0.000 2.495 190 V HA 0.463 4.549 4.120 -0.056 0.000 0.298 190 V C 0.442 176.491 176.094 -0.075 0.000 1.031 190 V CA -0.810 61.464 62.300 -0.043 0.000 0.871 190 V CB 1.659 33.483 31.823 0.001 0.000 0.988 190 V HN 0.387 nan 8.190 nan 0.000 0.432 191 I N -0.046 120.453 120.570 -0.119 0.000 3.067 191 I HA 0.678 4.814 4.170 -0.056 0.000 0.312 191 I C -0.668 175.423 176.117 -0.043 0.000 1.073 191 I CA -0.789 60.446 61.300 -0.108 0.000 1.016 191 I CB 2.208 40.050 38.000 -0.264 0.000 1.227 191 I HN 0.432 nan 8.210 nan 0.000 0.456 192 D N 2.636 123.033 120.400 -0.006 0.000 2.352 192 D HA 0.220 4.826 4.640 -0.056 0.000 0.245 192 D C 1.227 177.527 176.300 -0.001 0.000 1.224 192 D CA 0.158 54.163 54.000 0.009 0.000 0.879 192 D CB 1.695 42.511 40.800 0.026 0.000 1.057 192 D HN 0.817 nan 8.370 nan 0.000 0.491 193 G N 4.183 112.977 108.800 -0.010 0.000 2.507 193 G HA2 -0.306 3.620 3.960 -0.056 0.000 0.221 193 G HA3 -0.306 3.620 3.960 -0.056 0.000 0.221 193 G C 1.510 176.397 174.900 -0.022 0.000 1.119 193 G CA 0.489 45.576 45.100 -0.021 0.000 0.751 193 G HN 0.511 nan 8.290 nan 0.000 0.574 194 R N -0.089 120.402 120.500 -0.014 0.000 2.235 194 R HA 0.059 4.365 4.340 -0.056 0.000 0.213 194 R C 1.324 177.629 176.300 0.008 0.000 1.059 194 R CA 0.824 56.919 56.100 -0.007 0.000 0.997 194 R CB 0.023 30.330 30.300 0.011 0.000 0.884 194 R HN 0.222 nan 8.270 nan 0.000 0.462 195 N N 0.368 119.077 118.700 0.015 0.000 2.236 195 N HA 0.109 4.815 4.740 -0.056 0.000 0.196 195 N C -0.135 175.391 175.510 0.027 0.000 1.114 195 N CA 0.132 53.196 53.050 0.024 0.000 0.859 195 N CB 0.535 39.042 38.487 0.033 0.000 0.982 195 N HN 0.117 nan 8.380 nan 0.000 0.493 196 I N 1.644 122.223 120.570 0.016 0.000 2.671 196 I HA -0.100 4.036 4.170 -0.056 0.000 0.285 196 I C 1.738 177.856 176.117 0.002 0.000 1.148 196 I CA 0.115 61.422 61.300 0.011 0.000 1.386 196 I CB 0.827 38.819 38.000 -0.014 0.000 1.406 196 I HN 0.001 nan 8.210 nan 0.000 0.540 197 E N 7.788 127.993 120.200 0.008 0.000 2.042 197 E HA -0.005 4.311 4.350 -0.056 0.000 0.189 197 E C 0.367 176.960 176.600 -0.011 0.000 0.974 197 E CA 1.162 57.562 56.400 0.001 0.000 0.806 197 E CB 0.352 30.055 29.700 0.006 0.000 0.769 197 E HN 0.575 nan 8.360 nan 0.000 0.451 198 K N -1.044 119.349 120.400 -0.012 0.000 2.607 198 K HA 0.284 4.570 4.320 -0.056 0.000 0.287 198 K C -1.505 175.086 176.600 -0.015 0.000 0.996 198 K CA -0.683 55.594 56.287 -0.017 0.000 0.876 198 K CB 0.779 33.270 32.500 -0.015 0.000 1.496 198 K HN 0.101 nan 8.250 nan 0.000 0.415 199 M N 1.396 121.006 119.600 0.016 0.000 2.518 199 M HA 0.407 4.853 4.480 -0.056 0.000 0.300 199 M C -1.262 175.157 176.300 0.200 0.000 1.175 199 M CA -0.652 54.673 55.300 0.041 0.000 0.890 199 M CB 2.740 35.263 32.600 -0.128 0.000 1.710 199 M HN 0.580 nan 8.290 nan 0.000 0.453 200 E N 1.161 121.461 120.200 0.166 0.000 2.272 200 E HA 0.758 5.075 4.350 -0.056 0.000 0.269 200 E C -1.463 175.232 176.600 0.159 0.000 0.877 200 E CA -0.755 55.707 56.400 0.104 0.000 0.755 200 E CB 2.843 32.529 29.700 -0.023 0.000 1.192 200 E HN 0.737 nan 8.360 nan 0.000 0.422 201 A N 3.413 126.247 122.820 0.024 0.000 2.356 201 A HA 0.548 4.834 4.320 -0.056 0.000 0.310 201 A C -1.034 176.488 177.584 -0.104 0.000 1.075 201 A CA -0.891 51.145 52.037 -0.002 0.000 0.746 201 A CB 0.935 19.943 19.000 0.013 0.000 1.221 201 A HN 0.618 nan 8.150 nan 0.000 0.443 202 N N 2.468 121.127 118.700 -0.068 0.000 2.442 202 N HA 0.600 5.307 4.740 -0.056 0.000 0.274 202 N C -0.907 174.568 175.510 -0.057 0.000 1.002 202 N CA -0.142 52.863 53.050 -0.075 0.000 0.910 202 N CB 2.129 40.578 38.487 -0.063 0.000 1.244 202 N HN 0.797 nan 8.380 nan 0.000 0.492 203 I N -1.600 118.931 120.570 -0.064 0.000 3.174 203 I HA 0.649 4.785 4.170 -0.056 0.000 0.313 203 I C -0.805 175.297 176.117 -0.025 0.000 1.155 203 I CA -1.145 60.123 61.300 -0.053 0.000 0.977 203 I CB 2.244 40.194 38.000 -0.084 0.000 1.248 203 I HN 0.167 nan 8.210 nan 0.000 0.453 204 R N 0.000 120.492 120.500 -0.013 0.000 2.786 204 R HA 0.000 4.306 4.340 -0.056 0.000 0.208 204 R CA 0.000 56.106 56.100 0.011 0.000 0.921 204 R CB 0.000 30.322 30.300 0.036 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535