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 2bel_1_C DATA FIRST_RESID 15 DATA SEQUENCE GRENLYFQGH MEFRPEMLQG KKVIVTGASK GIGREMAYHL AKMGAHVVVT DATA SEQUENCE ARSKETLQKV VSHCLELGAA SAHYIAGTME DMTFAEQFVA QAGKLMGGLD DATA SEQUENCE MLILNHITNT SLNLFHDDIH HVRKSMEVNF LSYVVLTVAA LPMLKQSNGS DATA SEQUENCE IVVVSSLAGK VAYPMVAAYS ASKFALDGFF SSIRKEYSVS RVNVSITLCV DATA SEQUENCE LGLIDTETAM KAVSGXXXMQ AAPKEECALE IIKGGALRQE EVYYDSSLWT DATA SEQUENCE TLLIRNP 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 15 G C 0.000 174.945 174.900 0.075 0.000 0.946 15 G CA 0.000 45.127 45.100 0.045 0.000 0.502 16 R N 0.945 121.499 120.500 0.090 0.000 2.080 16 R HA -0.050 4.292 4.340 0.004 0.000 0.236 16 R C 2.291 178.741 176.300 0.251 0.000 1.137 16 R CA 2.350 58.537 56.100 0.145 0.000 0.943 16 R CB -0.321 30.059 30.300 0.134 0.000 0.846 16 R HN 0.530 nan 8.270 nan 0.000 0.431 17 E N -0.247 120.088 120.200 0.224 0.000 2.153 17 E HA -0.178 4.175 4.350 0.004 0.000 0.194 17 E C 1.649 178.489 176.600 0.400 0.000 0.988 17 E CA 1.181 57.776 56.400 0.323 0.000 0.811 17 E CB -0.135 29.681 29.700 0.194 0.000 0.746 17 E HN 0.333 nan 8.360 nan 0.000 0.466 18 N N 0.405 119.245 118.700 0.235 0.000 2.459 18 N HA -0.063 4.680 4.740 0.004 0.000 0.181 18 N C 1.410 177.000 175.510 0.134 0.000 1.046 18 N CA 0.380 53.549 53.050 0.199 0.000 0.904 18 N CB 0.067 38.618 38.487 0.107 0.000 0.964 18 N HN 0.108 nan 8.380 nan 0.000 0.444 19 L N -0.962 120.307 121.223 0.076 0.000 2.131 19 L HA -0.191 4.152 4.340 0.004 0.000 0.210 19 L C 1.287 177.995 176.870 -0.269 0.000 1.092 19 L CA 1.065 55.819 54.840 -0.143 0.000 0.759 19 L CB -0.395 41.491 42.059 -0.289 0.000 0.903 19 L HN 0.284 nan 8.230 nan 0.000 0.435 20 Y N -1.965 118.354 120.300 0.032 0.000 2.266 20 Y HA -0.008 4.544 4.550 0.004 0.000 0.294 20 Y C 2.200 177.991 175.900 -0.181 0.000 1.127 20 Y CA 0.819 58.862 58.100 -0.094 0.000 1.140 20 Y CB -0.471 37.904 38.460 -0.142 0.000 1.071 20 Y HN -0.120 nan 8.280 nan 0.000 0.525 21 F N 0.160 120.206 119.950 0.159 0.000 2.234 21 F HA -0.126 4.403 4.527 0.004 0.000 0.299 21 F C 0.866 176.696 175.800 0.049 0.000 1.087 21 F CA 1.260 59.313 58.000 0.088 0.000 1.340 21 F CB -0.660 38.383 39.000 0.072 0.000 1.031 21 F HN 0.008 nan 8.300 nan 0.000 0.500 22 Q N 0.043 119.949 119.800 0.177 0.000 2.452 22 Q HA -0.169 4.174 4.340 0.004 0.000 0.318 22 Q C 0.550 176.605 176.000 0.092 0.000 1.386 22 Q CA 0.037 55.893 55.803 0.088 0.000 0.872 22 Q CB -1.936 26.820 28.738 0.030 0.000 1.151 22 Q HN 0.467 nan 8.270 nan 0.000 0.417 23 G N 0.313 109.179 108.800 0.110 0.000 2.225 23 G HA2 -0.015 3.948 3.960 0.004 0.000 0.245 23 G HA3 -0.015 3.948 3.960 0.004 0.000 0.245 23 G C -0.308 174.625 174.900 0.055 0.000 1.249 23 G CA 0.323 45.473 45.100 0.084 0.000 0.919 23 G HN 0.458 nan 8.290 nan 0.000 0.486 24 H N 1.073 120.172 119.070 0.049 0.000 3.215 24 H HA 0.464 5.022 4.556 0.004 0.000 0.253 24 H C 0.880 176.227 175.328 0.032 0.000 1.102 24 H CA 0.148 56.219 56.048 0.038 0.000 1.482 24 H CB -0.513 29.271 29.762 0.036 0.000 1.542 24 H HN 0.931 nan 8.280 nan 0.000 0.498 25 M N 2.629 122.247 119.600 0.030 0.000 2.250 25 M HA 0.671 5.153 4.480 0.004 0.000 0.344 25 M C 0.653 176.974 176.300 0.035 0.000 1.150 25 M CA -0.086 55.227 55.300 0.023 0.000 1.147 25 M CB -0.822 31.786 32.600 0.013 0.000 1.498 25 M HN 1.089 nan 8.290 nan 0.000 0.461 26 E N 1.623 121.841 120.200 0.030 0.000 2.283 26 E HA 0.653 5.005 4.350 0.004 0.000 0.271 26 E C -0.619 176.025 176.600 0.074 0.000 1.031 26 E CA -0.794 55.640 56.400 0.057 0.000 0.868 26 E CB 0.889 30.615 29.700 0.042 0.000 1.094 26 E HN 1.347 nan 8.360 nan 0.000 0.401 27 F N 1.166 121.106 119.950 -0.018 0.000 2.572 27 F HA 0.484 5.013 4.527 0.004 0.000 0.370 27 F C 0.740 176.529 175.800 -0.018 0.000 1.103 27 F CA 0.801 58.788 58.000 -0.021 0.000 1.286 27 F CB 0.417 39.398 39.000 -0.031 0.000 1.105 27 F HN 0.747 nan 8.300 nan 0.000 0.583 28 R N 5.609 125.464 120.500 -1.075 0.000 2.621 28 R HA 0.449 4.791 4.340 0.004 0.000 0.284 28 R C -2.625 173.000 176.300 -1.126 0.000 0.998 28 R CA -1.618 53.988 56.100 -0.824 0.000 0.895 28 R CB 0.155 30.230 30.300 -0.375 0.000 1.195 28 R HN 0.446 nan 8.270 nan 0.000 0.450 29 P HA -0.218 nan 4.420 nan 0.000 0.217 29 P C 0.541 177.719 177.300 -0.203 0.000 1.148 29 P CA 1.366 64.306 63.100 -0.267 0.000 0.834 29 P CB 0.404 32.072 31.700 -0.053 0.000 0.783 30 E N -1.382 118.695 120.200 -0.206 0.000 2.273 30 E HA -0.178 4.174 4.350 0.004 0.000 0.198 30 E C 1.823 178.347 176.600 -0.127 0.000 1.002 30 E CA 1.120 57.439 56.400 -0.135 0.000 0.828 30 E CB -0.920 28.708 29.700 -0.120 0.000 0.747 30 E HN 0.342 nan 8.360 nan 0.000 0.491 31 M N -0.727 118.753 119.600 -0.201 0.000 2.296 31 M HA -0.094 4.388 4.480 0.004 0.000 0.265 31 M C 1.013 177.298 176.300 -0.026 0.000 1.064 31 M CA 0.814 56.041 55.300 -0.121 0.000 1.109 31 M CB 0.177 32.676 32.600 -0.167 0.000 1.396 31 M HN 0.096 nan 8.290 nan 0.000 0.430 32 L N -0.640 120.580 121.223 -0.006 0.000 2.664 32 L HA 0.184 4.526 4.340 0.004 0.000 0.233 32 L C 0.908 177.799 176.870 0.034 0.000 1.113 32 L CA 0.431 55.300 54.840 0.049 0.000 0.896 32 L CB -0.492 41.628 42.059 0.101 0.000 1.163 32 L HN 0.320 nan 8.230 nan 0.000 0.497 33 Q N 0.249 120.051 119.800 0.003 0.000 2.274 33 Q HA 0.253 4.595 4.340 0.004 0.000 0.280 33 Q C 1.184 177.195 176.000 0.019 0.000 1.047 33 Q CA 0.994 56.795 55.803 -0.004 0.000 0.907 33 Q CB 0.496 29.221 28.738 -0.022 0.000 1.171 33 Q HN 0.480 nan 8.270 nan 0.000 0.381 34 G N 3.301 112.118 108.800 0.029 0.000 2.212 34 G HA2 -0.231 3.731 3.960 0.004 0.000 0.266 34 G HA3 -0.231 3.731 3.960 0.004 0.000 0.266 34 G C -0.105 174.914 174.900 0.199 0.000 0.978 34 G CA 0.175 45.341 45.100 0.110 0.000 0.632 34 G HN 0.509 nan 8.290 nan 0.000 0.537 35 K N 0.668 121.148 120.400 0.133 0.000 2.202 35 K HA 0.480 4.802 4.320 0.004 0.000 0.264 35 K C 0.427 177.125 176.600 0.164 0.000 1.010 35 K CA -0.075 56.282 56.287 0.117 0.000 0.940 35 K CB 0.734 33.280 32.500 0.077 0.000 0.983 35 K HN 0.362 nan 8.250 nan 0.000 0.475 36 K N 1.223 121.682 120.400 0.098 0.000 2.367 36 K HA 0.382 4.704 4.320 0.004 0.000 0.263 36 K C -0.900 175.736 176.600 0.061 0.000 1.000 36 K CA -0.563 55.771 56.287 0.078 0.000 0.891 36 K CB 1.343 33.829 32.500 -0.023 0.000 1.117 36 K HN 0.142 nan 8.250 nan 0.000 0.443 37 V N 4.790 124.758 119.914 0.089 0.000 2.588 37 V HA 0.420 4.543 4.120 0.004 0.000 0.304 37 V C -0.256 175.892 176.094 0.089 0.000 1.042 37 V CA -0.901 61.446 62.300 0.077 0.000 0.877 37 V CB 1.759 33.633 31.823 0.085 0.000 0.996 37 V HN 0.662 nan 8.190 nan 0.000 0.425 38 I N 4.342 124.960 120.570 0.081 0.000 2.353 38 I HA 0.472 4.645 4.170 0.004 0.000 0.293 38 I C -0.590 175.604 176.117 0.128 0.000 0.992 38 I CA -0.585 60.798 61.300 0.139 0.000 1.268 38 I CB 1.793 39.883 38.000 0.150 0.000 1.387 38 I HN 0.303 nan 8.210 nan 0.000 0.478 39 V N 4.844 124.846 119.914 0.147 0.000 2.444 39 V HA 0.365 4.487 4.120 0.004 0.000 0.294 39 V C 0.289 176.440 176.094 0.094 0.000 1.022 39 V CA -0.622 61.734 62.300 0.093 0.000 0.850 39 V CB 1.781 33.641 31.823 0.062 0.000 0.992 39 V HN 0.861 nan 8.190 nan 0.000 0.426 40 T N 0.559 115.155 114.554 0.070 0.000 2.927 40 T HA 0.609 4.962 4.350 0.004 0.000 0.281 40 T C 0.904 175.661 174.700 0.095 0.000 0.998 40 T CA 0.153 62.296 62.100 0.071 0.000 1.019 40 T CB 1.485 70.481 68.868 0.214 0.000 1.061 40 T HN 1.959 nan 8.240 nan 0.000 0.518 41 G N 0.163 109.025 108.800 0.103 0.000 2.393 41 G HA2 0.048 4.010 3.960 0.004 0.000 0.299 41 G HA3 0.048 4.010 3.960 0.004 0.000 0.299 41 G C 0.559 175.482 174.900 0.037 0.000 0.990 41 G CA 0.065 45.225 45.100 0.100 0.000 1.118 41 G HN 1.537 nan 8.290 nan 0.000 0.513 42 A N -0.397 122.428 122.820 0.009 0.000 2.431 42 A HA 0.589 4.912 4.320 0.004 0.000 0.239 42 A C 2.161 179.711 177.584 -0.057 0.000 1.230 42 A CA 1.323 53.346 52.037 -0.023 0.000 0.928 42 A CB -0.005 18.996 19.000 0.003 0.000 1.006 42 A HN 1.521 nan 8.150 nan 0.000 0.520 43 S N 0.542 116.217 115.700 -0.041 0.000 2.461 43 S HA 0.076 4.549 4.470 0.004 0.000 0.228 43 S C 0.851 175.415 174.600 -0.061 0.000 1.005 43 S CA 0.710 58.878 58.200 -0.054 0.000 0.942 43 S CB -0.251 62.922 63.200 -0.045 0.000 0.776 43 S HN 0.713 nan 8.310 nan 0.000 0.514 44 K N -1.040 119.329 120.400 -0.052 0.000 2.428 44 K HA 0.617 4.939 4.320 0.004 0.000 0.279 44 K C 0.659 177.233 176.600 -0.043 0.000 1.041 44 K CA -0.620 55.638 56.287 -0.050 0.000 0.887 44 K CB 0.264 32.749 32.500 -0.024 0.000 1.535 44 K HN 0.322 nan 8.250 nan 0.000 0.417 45 G N 0.915 109.697 108.800 -0.030 0.000 2.582 45 G HA2 -0.344 3.619 3.960 0.004 0.000 0.288 45 G HA3 -0.344 3.619 3.960 0.004 0.000 0.288 45 G C 0.811 175.694 174.900 -0.029 0.000 1.247 45 G CA 0.583 45.675 45.100 -0.015 0.000 0.972 45 G HN 0.664 nan 8.290 nan 0.000 0.557 46 I N 1.623 122.188 120.570 -0.008 0.000 2.208 46 I HA -0.082 4.090 4.170 0.004 0.000 0.245 46 I C 3.071 179.168 176.117 -0.033 0.000 1.097 46 I CA 2.081 63.372 61.300 -0.014 0.000 1.363 46 I CB -0.679 37.322 38.000 0.002 0.000 1.051 46 I HN 0.654 nan 8.210 nan 0.000 0.413 47 G N 0.491 109.273 108.800 -0.030 0.000 2.418 47 G HA2 -0.286 3.676 3.960 0.004 0.000 0.217 47 G HA3 -0.286 3.676 3.960 0.004 0.000 0.217 47 G C 1.752 176.592 174.900 -0.100 0.000 1.158 47 G CA 0.840 45.917 45.100 -0.038 0.000 0.771 47 G HN 0.306 nan 8.290 nan 0.000 0.545 48 R N 0.371 120.773 120.500 -0.163 0.000 2.091 48 R HA -0.090 4.253 4.340 0.004 0.000 0.238 48 R C 2.359 178.340 176.300 -0.533 0.000 1.136 48 R CA 1.640 57.523 56.100 -0.363 0.000 0.959 48 R CB -0.185 29.899 30.300 -0.361 0.000 0.856 48 R HN 0.240 nan 8.270 nan 0.000 0.437 49 E N 0.405 120.429 120.200 -0.293 0.000 2.153 49 E HA -0.213 4.140 4.350 0.004 0.000 0.194 49 E C 2.015 178.583 176.600 -0.052 0.000 0.988 49 E CA 1.343 57.635 56.400 -0.179 0.000 0.811 49 E CB -0.190 29.483 29.700 -0.044 0.000 0.746 49 E HN 0.523 nan 8.360 nan 0.000 0.466 50 M N 0.284 119.879 119.600 -0.008 0.000 2.099 50 M HA -0.105 4.377 4.480 0.004 0.000 0.262 50 M C 2.460 178.797 176.300 0.061 0.000 1.067 50 M CA 1.417 56.760 55.300 0.071 0.000 1.124 50 M CB -0.361 32.254 32.600 0.025 0.000 1.353 50 M HN 0.073 nan 8.290 nan 0.000 0.410 51 A N 0.094 122.900 122.820 -0.024 0.000 1.873 51 A HA -0.223 4.100 4.320 0.004 0.000 0.218 51 A C 1.938 179.603 177.584 0.135 0.000 1.193 51 A CA 1.630 53.681 52.037 0.023 0.000 0.629 51 A CB -1.449 17.527 19.000 -0.041 0.000 0.826 51 A HN 0.577 nan 8.150 nan 0.000 0.447 52 Y N -1.492 118.804 120.300 -0.007 0.000 2.165 52 Y HA -0.281 4.271 4.550 0.004 0.000 0.286 52 Y C 2.834 178.686 175.900 -0.080 0.000 1.155 52 Y CA 0.923 58.983 58.100 -0.067 0.000 1.164 52 Y CB -0.328 38.079 38.460 -0.090 0.000 0.978 52 Y HN 0.430 nan 8.280 nan 0.000 0.513 53 H N 0.034 119.202 119.070 0.163 0.000 2.353 53 H HA -0.131 4.428 4.556 0.004 0.000 0.300 53 H C 2.355 177.731 175.328 0.080 0.000 1.090 53 H CA 1.323 57.428 56.048 0.094 0.000 1.327 53 H CB -0.357 29.438 29.762 0.055 0.000 1.383 53 H HN 0.367 nan 8.280 nan 0.000 0.508 54 L N 0.035 121.381 121.223 0.205 0.000 2.083 54 L HA -0.148 4.195 4.340 0.004 0.000 0.209 54 L C 2.861 179.786 176.870 0.091 0.000 1.083 54 L CA 0.856 55.777 54.840 0.135 0.000 0.752 54 L CB -0.458 41.669 42.059 0.113 0.000 0.899 54 L HN 0.205 nan 8.230 nan 0.000 0.433 55 A N 0.678 123.549 122.820 0.085 0.000 1.858 55 A HA -0.264 4.059 4.320 0.004 0.000 0.216 55 A C 2.659 180.243 177.584 0.001 0.000 1.190 55 A CA 2.562 54.615 52.037 0.026 0.000 0.617 55 A CB -0.811 18.195 19.000 0.009 0.000 0.827 55 A HN 0.335 nan 8.150 nan 0.000 0.443 56 K N -0.576 119.836 120.400 0.021 0.000 2.147 56 K HA 0.057 4.380 4.320 0.004 0.000 0.205 56 K C 1.794 178.411 176.600 0.029 0.000 1.049 56 K CA 1.793 58.087 56.287 0.012 0.000 0.936 56 K CB -0.904 31.617 32.500 0.035 0.000 0.722 56 K HN 0.643 nan 8.250 nan 0.000 0.446 57 M N -0.653 118.982 119.600 0.058 0.000 2.618 57 M HA 0.180 4.662 4.480 0.004 0.000 0.240 57 M C 1.372 177.677 176.300 0.009 0.000 1.123 57 M CA 0.775 56.102 55.300 0.045 0.000 1.060 57 M CB 0.413 33.065 32.600 0.086 0.000 1.535 57 M HN 0.535 nan 8.290 nan 0.000 0.507 58 G N 1.103 109.896 108.800 -0.010 0.000 2.160 58 G HA2 -0.180 3.782 3.960 0.004 0.000 0.244 58 G HA3 -0.180 3.782 3.960 0.004 0.000 0.244 58 G C 0.136 174.996 174.900 -0.066 0.000 1.022 58 G CA 0.020 45.090 45.100 -0.049 0.000 0.741 58 G HN 0.693 nan 8.290 nan 0.000 0.508 59 A N 0.057 122.864 122.820 -0.023 0.000 2.346 59 A HA 0.630 4.952 4.320 0.004 0.000 0.252 59 A C 0.579 178.113 177.584 -0.082 0.000 1.089 59 A CA -0.315 51.722 52.037 0.000 0.000 0.797 59 A CB 0.266 19.307 19.000 0.068 0.000 1.047 59 A HN 0.502 nan 8.150 nan 0.000 0.494 60 H N -0.452 118.643 119.070 0.041 0.000 2.610 60 H HA 0.449 5.008 4.556 0.004 0.000 0.336 60 H C -0.801 174.568 175.328 0.067 0.000 1.087 60 H CA 0.088 56.168 56.048 0.053 0.000 1.405 60 H CB 1.082 30.877 29.762 0.054 0.000 1.460 60 H HN 0.315 nan 8.280 nan 0.000 0.538 61 V N 3.870 123.901 119.914 0.195 0.000 2.686 61 V HA 0.174 4.296 4.120 0.004 0.000 0.306 61 V C -0.164 176.049 176.094 0.199 0.000 1.065 61 V CA -0.846 61.553 62.300 0.166 0.000 0.894 61 V CB 2.200 34.101 31.823 0.130 0.000 1.004 61 V HN 0.436 nan 8.190 nan 0.000 0.424 62 V N 5.051 125.081 119.914 0.194 0.000 2.417 62 V HA 0.624 4.747 4.120 0.004 0.000 0.291 62 V C -0.092 176.173 176.094 0.284 0.000 1.024 62 V CA -0.592 61.854 62.300 0.244 0.000 0.861 62 V CB 1.848 33.776 31.823 0.174 0.000 0.985 62 V HN 0.772 nan 8.190 nan 0.000 0.436 63 V N 1.874 121.965 119.914 0.294 0.000 2.667 63 V HA 0.945 5.067 4.120 0.004 0.000 0.308 63 V C -0.286 175.951 176.094 0.239 0.000 1.048 63 V CA -0.245 62.194 62.300 0.231 0.000 0.928 63 V CB 1.812 33.733 31.823 0.163 0.000 1.004 63 V HN 0.842 nan 8.190 nan 0.000 0.444 64 T N 1.548 116.154 114.554 0.088 0.000 2.864 64 T HA 0.929 5.281 4.350 0.004 0.000 0.299 64 T C -0.576 174.094 174.700 -0.049 0.000 1.166 64 T CA 0.396 62.474 62.100 -0.035 0.000 1.007 64 T CB 1.681 70.238 68.868 -0.518 0.000 1.219 64 T HN 2.356 nan 8.240 nan 0.000 0.506 65 A N 1.842 124.629 122.820 -0.056 0.000 2.343 65 A HA 0.499 4.821 4.320 0.004 0.000 0.296 65 A C 0.087 177.619 177.584 -0.086 0.000 1.020 65 A CA -0.489 51.511 52.037 -0.062 0.000 0.579 65 A CB 0.132 19.113 19.000 -0.031 0.000 1.441 65 A HN 0.756 nan 8.150 nan 0.000 0.552 66 R N 0.146 120.592 120.500 -0.090 0.000 2.246 66 R HA 0.125 4.468 4.340 0.004 0.000 0.199 66 R C 0.154 176.404 176.300 -0.083 0.000 0.984 66 R CA 1.186 57.214 56.100 -0.120 0.000 1.015 66 R CB 0.079 30.319 30.300 -0.100 0.000 0.930 66 R HN 0.687 nan 8.270 nan 0.000 0.475 67 S N 0.329 115.992 115.700 -0.062 0.000 2.461 67 S HA 0.180 4.653 4.470 0.004 0.000 0.322 67 S C 0.708 175.256 174.600 -0.088 0.000 1.063 67 S CA -0.889 57.274 58.200 -0.061 0.000 1.120 67 S CB 2.083 65.249 63.200 -0.057 0.000 0.968 67 S HN -0.147 nan 8.310 nan 0.000 0.467 68 K N 2.515 122.880 120.400 -0.059 0.000 2.034 68 K HA -0.181 4.142 4.320 0.004 0.000 0.214 68 K C 2.741 179.174 176.600 -0.277 0.000 1.051 68 K CA 2.058 58.281 56.287 -0.108 0.000 0.931 68 K CB -1.436 31.093 32.500 0.047 0.000 0.715 68 K HN 0.937 nan 8.250 nan 0.000 0.446 69 E N 0.722 120.835 120.200 -0.144 0.000 2.017 69 E HA -0.228 4.124 4.350 0.004 0.000 0.193 69 E C 2.194 178.707 176.600 -0.146 0.000 0.997 69 E CA 2.266 58.592 56.400 -0.124 0.000 0.804 69 E CB -1.771 27.890 29.700 -0.064 0.000 0.757 69 E HN 0.817 nan 8.360 nan 0.000 0.448 70 T N -0.496 113.985 114.554 -0.120 0.000 2.833 70 T HA -0.030 4.322 4.350 0.004 0.000 0.269 70 T C 2.158 176.777 174.700 -0.135 0.000 1.054 70 T CA 1.348 63.389 62.100 -0.098 0.000 1.135 70 T CB -0.297 68.529 68.868 -0.069 0.000 0.869 70 T HN 0.310 nan 8.240 nan 0.000 0.466 71 L N 0.761 121.840 121.223 -0.240 0.000 2.156 71 L HA 0.004 4.346 4.340 0.004 0.000 0.208 71 L C 3.654 180.285 176.870 -0.397 0.000 1.095 71 L CA 1.344 56.005 54.840 -0.299 0.000 0.770 71 L CB -1.051 40.785 42.059 -0.373 0.000 0.914 71 L HN 0.446 nan 8.230 nan 0.000 0.439 72 Q N 0.737 120.221 119.800 -0.527 0.000 2.084 72 Q HA -0.237 4.105 4.340 0.004 0.000 0.202 72 Q C 2.483 178.443 176.000 -0.066 0.000 0.978 72 Q CA 2.340 57.971 55.803 -0.287 0.000 0.844 72 Q CB -0.961 27.667 28.738 -0.183 0.000 0.898 72 Q HN 0.581 nan 8.270 nan 0.000 0.426 73 K N -0.001 120.364 120.400 -0.058 0.000 2.103 73 K HA 0.181 4.503 4.320 0.004 0.000 0.204 73 K C 2.450 179.108 176.600 0.096 0.000 1.052 73 K CA 1.169 57.464 56.287 0.014 0.000 0.945 73 K CB -0.959 31.539 32.500 -0.003 0.000 0.722 73 K HN 0.443 nan 8.250 nan 0.000 0.443 74 V N 0.922 120.895 119.914 0.098 0.000 2.255 74 V HA -0.257 3.866 4.120 0.004 0.000 0.247 74 V C 2.475 178.724 176.094 0.259 0.000 1.051 74 V CA 1.917 64.353 62.300 0.226 0.000 1.018 74 V CB -0.373 31.498 31.823 0.080 0.000 0.641 74 V HN 0.392 nan 8.190 nan 0.000 0.445 75 V N -0.123 119.882 119.914 0.151 0.000 2.255 75 V HA -0.294 3.829 4.120 0.004 0.000 0.247 75 V C 2.738 178.898 176.094 0.109 0.000 1.051 75 V CA 2.445 64.831 62.300 0.143 0.000 1.018 75 V CB -0.807 31.120 31.823 0.172 0.000 0.641 75 V HN 0.672 nan 8.190 nan 0.000 0.445 76 S N -0.538 115.221 115.700 0.097 0.000 2.369 76 S HA -0.385 4.087 4.470 0.004 0.000 0.225 76 S C 2.107 176.755 174.600 0.080 0.000 1.043 76 S CA 2.594 60.838 58.200 0.073 0.000 1.074 76 S CB -0.554 62.684 63.200 0.063 0.000 0.962 76 S HN 0.791 nan 8.310 nan 0.000 0.433 77 H N 0.214 119.275 119.070 -0.014 0.000 2.387 77 H HA -0.012 4.547 4.556 0.004 0.000 0.299 77 H C 2.354 177.605 175.328 -0.129 0.000 1.090 77 H CA 1.693 57.664 56.048 -0.129 0.000 1.332 77 H CB -0.990 28.595 29.762 -0.295 0.000 1.386 77 H HN 0.512 nan 8.280 nan 0.000 0.516 78 C N -0.202 119.097 119.300 -0.001 0.000 2.413 78 C HA -0.110 4.352 4.460 0.004 0.000 0.276 78 C C 2.961 177.901 174.990 -0.083 0.000 1.248 78 C CA 0.967 59.972 59.018 -0.021 0.000 1.742 78 C CB -1.163 26.642 27.740 0.109 0.000 2.017 78 C HN 0.522 nan 8.230 nan 0.000 0.481 79 L N 0.928 122.118 121.223 -0.055 0.000 2.017 79 L HA -0.118 4.225 4.340 0.004 0.000 0.208 79 L C 3.063 179.878 176.870 -0.092 0.000 1.073 79 L CA 2.215 57.016 54.840 -0.065 0.000 0.745 79 L CB -1.126 40.908 42.059 -0.042 0.000 0.894 79 L HN 0.490 nan 8.230 nan 0.000 0.432 80 E N 0.572 120.706 120.200 -0.109 0.000 2.118 80 E HA -0.211 4.142 4.350 0.004 0.000 0.195 80 E C 2.008 178.498 176.600 -0.183 0.000 0.992 80 E CA 1.640 57.965 56.400 -0.125 0.000 0.804 80 E CB -0.957 28.685 29.700 -0.096 0.000 0.741 80 E HN 0.545 nan 8.360 nan 0.000 0.458 81 L N -1.314 119.739 121.223 -0.284 0.000 2.465 81 L HA 0.225 4.567 4.340 0.004 0.000 0.224 81 L C 1.876 178.661 176.870 -0.141 0.000 1.145 81 L CA 0.675 55.358 54.840 -0.262 0.000 0.834 81 L CB 0.203 42.051 42.059 -0.352 0.000 0.944 81 L HN 0.609 nan 8.230 nan 0.000 0.451 82 G N -0.338 108.394 108.800 -0.114 0.000 2.155 82 G HA2 -0.109 3.853 3.960 0.004 0.000 0.135 82 G HA3 -0.109 3.853 3.960 0.004 0.000 0.135 82 G C 0.165 175.017 174.900 -0.081 0.000 1.023 82 G CA -0.275 44.775 45.100 -0.082 0.000 0.688 82 G HN 0.386 nan 8.290 nan 0.000 0.499 83 A N 0.231 123.000 122.820 -0.085 0.000 2.450 83 A HA 0.824 5.147 4.320 0.004 0.000 0.255 83 A C 1.787 179.283 177.584 -0.147 0.000 1.096 83 A CA 0.936 52.916 52.037 -0.094 0.000 0.778 83 A CB 0.550 19.514 19.000 -0.060 0.000 1.031 83 A HN 1.845 nan 8.150 nan 0.000 0.494 84 A N 2.605 125.271 122.820 -0.256 0.000 1.903 84 A HA 0.116 4.438 4.320 0.004 0.000 0.219 84 A C 1.315 178.714 177.584 -0.308 0.000 1.191 84 A CA 2.215 53.998 52.037 -0.423 0.000 0.638 84 A CB -0.668 17.730 19.000 -1.004 0.000 0.823 84 A HN 2.179 nan 8.150 nan 0.000 0.451 85 S N -4.060 111.505 115.700 -0.224 0.000 2.567 85 S HA 0.694 5.166 4.470 0.004 0.000 0.270 85 S C -0.879 173.714 174.600 -0.013 0.000 1.152 85 S CA -0.135 58.062 58.200 -0.006 0.000 0.835 85 S CB 1.233 64.606 63.200 0.289 0.000 1.115 85 S HN 1.768 nan 8.310 nan 0.000 0.459 86 A N 1.380 124.099 122.820 -0.168 0.000 2.437 86 A HA 0.841 5.163 4.320 0.004 0.000 0.293 86 A C -1.327 176.032 177.584 -0.376 0.000 1.038 86 A CA -0.606 51.362 52.037 -0.115 0.000 0.708 86 A CB 0.739 19.725 19.000 -0.023 0.000 1.251 86 A HN 0.959 nan 8.150 nan 0.000 0.409 87 H N -0.254 118.897 119.070 0.135 0.000 2.907 87 H HA 0.744 5.302 4.556 0.004 0.000 0.361 87 H C -0.955 174.500 175.328 0.212 0.000 1.194 87 H CA -0.492 55.633 56.048 0.129 0.000 1.152 87 H CB 1.539 31.325 29.762 0.039 0.000 1.867 87 H HN 0.826 nan 8.280 nan 0.000 0.561 88 Y N -0.924 119.528 120.300 0.254 0.000 2.576 88 Y HA 0.781 5.333 4.550 0.004 0.000 0.346 88 Y C -1.675 174.362 175.900 0.227 0.000 1.018 88 Y CA -1.389 56.837 58.100 0.211 0.000 1.050 88 Y CB 1.400 39.942 38.460 0.137 0.000 1.280 88 Y HN 0.495 nan 8.280 nan 0.000 0.474 89 I N 3.021 123.788 120.570 0.329 0.000 2.534 89 I HA 0.614 4.787 4.170 0.004 0.000 0.286 89 I C -0.668 175.669 176.117 0.365 0.000 1.094 89 I CA -1.249 60.226 61.300 0.291 0.000 1.055 89 I CB 1.883 40.162 38.000 0.464 0.000 1.225 89 I HN 0.951 nan 8.210 nan 0.000 0.435 90 A N 4.496 127.493 122.820 0.295 0.000 2.327 90 A HA 0.943 5.266 4.320 0.004 0.000 0.283 90 A C 0.303 177.720 177.584 -0.278 0.000 1.127 90 A CA 0.088 52.176 52.037 0.086 0.000 0.810 90 A CB 0.883 19.945 19.000 0.103 0.000 1.066 90 A HN 1.004 nan 8.150 nan 0.000 0.492 91 G N -0.713 107.720 108.800 -0.612 0.000 2.322 91 G HA2 0.471 4.433 3.960 0.004 0.000 0.295 91 G HA3 0.471 4.433 3.960 0.004 0.000 0.295 91 G C -0.798 173.585 174.900 -0.861 0.000 1.369 91 G CA 0.141 44.493 45.100 -1.247 0.000 0.821 91 G HN 1.023 nan 8.290 nan 0.000 0.536 92 T N 0.884 115.044 114.554 -0.656 0.000 2.767 92 T HA 0.432 4.784 4.350 0.004 0.000 0.284 92 T C 1.500 176.180 174.700 -0.034 0.000 0.973 92 T CA -0.577 61.376 62.100 -0.245 0.000 0.996 92 T CB 0.589 69.379 68.868 -0.130 0.000 0.927 92 T HN 0.356 nan 8.240 nan 0.000 0.456 93 M N 3.504 123.102 119.600 -0.003 0.000 2.722 93 M HA 0.072 4.555 4.480 0.004 0.000 0.238 93 M C 1.461 177.812 176.300 0.085 0.000 1.098 93 M CA 0.735 56.061 55.300 0.045 0.000 1.062 93 M CB -0.820 31.663 32.600 -0.195 0.000 1.573 93 M HN 0.741 nan 8.290 nan 0.000 0.531 94 E N 0.252 120.491 120.200 0.065 0.000 2.208 94 E HA -0.109 4.243 4.350 0.004 0.000 0.193 94 E C 0.532 177.171 176.600 0.066 0.000 0.988 94 E CA 0.486 56.923 56.400 0.062 0.000 0.828 94 E CB 0.116 29.844 29.700 0.046 0.000 0.763 94 E HN 0.304 nan 8.360 nan 0.000 0.478 95 D N 0.283 120.736 120.400 0.088 0.000 2.380 95 D HA 0.024 4.666 4.640 0.004 0.000 0.230 95 D C 0.828 177.211 176.300 0.139 0.000 1.154 95 D CA -0.096 53.969 54.000 0.109 0.000 0.859 95 D CB 0.781 41.653 40.800 0.120 0.000 1.045 95 D HN -0.105 nan 8.370 nan 0.000 0.495 96 M N 2.212 121.862 119.600 0.084 0.000 2.296 96 M HA -0.089 4.393 4.480 0.004 0.000 0.265 96 M C 1.715 178.047 176.300 0.053 0.000 1.064 96 M CA 0.829 56.164 55.300 0.059 0.000 1.109 96 M CB -0.935 31.682 32.600 0.028 0.000 1.396 96 M HN 0.294 nan 8.290 nan 0.000 0.430 97 T N 0.734 115.332 114.554 0.074 0.000 2.770 97 T HA -0.110 4.242 4.350 0.004 0.000 0.263 97 T C 1.517 176.269 174.700 0.087 0.000 1.039 97 T CA 1.016 63.155 62.100 0.066 0.000 1.142 97 T CB -0.395 68.516 68.868 0.071 0.000 0.868 97 T HN 0.305 nan 8.240 nan 0.000 0.435 98 F N 2.637 122.601 119.950 0.024 0.000 2.091 98 F HA -0.149 4.380 4.527 0.003 0.000 0.299 98 F C 2.395 178.236 175.800 0.068 0.000 1.103 98 F CA 1.156 59.176 58.000 0.034 0.000 1.228 98 F CB -0.923 38.079 39.000 0.004 0.000 0.984 98 F HN 0.151 nan 8.300 nan 0.000 0.477 99 A N -0.008 122.712 122.820 -0.166 0.000 1.873 99 A HA -0.316 4.006 4.320 0.004 0.000 0.218 99 A C 2.292 179.786 177.584 -0.149 0.000 1.193 99 A CA 2.095 54.011 52.037 -0.202 0.000 0.629 99 A CB -1.301 17.684 19.000 -0.024 0.000 0.826 99 A HN 0.608 nan 8.150 nan 0.000 0.447 100 E N -0.652 119.496 120.200 -0.087 0.000 2.077 100 E HA -0.247 4.105 4.350 0.004 0.000 0.193 100 E C 2.213 178.755 176.600 -0.097 0.000 0.989 100 E CA 1.436 57.797 56.400 -0.064 0.000 0.800 100 E CB -0.130 29.550 29.700 -0.032 0.000 0.746 100 E HN 0.786 nan 8.360 nan 0.000 0.452 101 Q N -0.591 119.140 119.800 -0.114 0.000 2.187 101 Q HA -0.116 4.227 4.340 0.004 0.000 0.199 101 Q C 1.963 177.866 176.000 -0.163 0.000 0.957 101 Q CA 0.934 56.674 55.803 -0.104 0.000 0.857 101 Q CB -0.170 28.547 28.738 -0.034 0.000 0.929 101 Q HN 0.311 nan 8.270 nan 0.000 0.453 102 F N 1.231 120.899 119.950 -0.471 0.000 2.046 102 F HA -0.259 4.270 4.527 0.003 0.000 0.297 102 F C 1.959 177.608 175.800 -0.252 0.000 1.123 102 F CA 1.405 59.114 58.000 -0.485 0.000 1.199 102 F CB -0.599 37.888 39.000 -0.855 0.000 0.972 102 F HN -0.215 nan 8.300 nan 0.000 0.474 103 V N 0.960 120.567 119.914 -0.511 0.000 2.332 103 V HA -0.330 3.792 4.120 0.004 0.000 0.248 103 V C 2.806 178.669 176.094 -0.384 0.000 1.055 103 V CA 1.933 63.916 62.300 -0.528 0.000 1.038 103 V CB -1.761 29.939 31.823 -0.206 0.000 0.651 103 V HN 0.579 nan 8.190 nan 0.000 0.450 104 A N -0.824 121.842 122.820 -0.257 0.000 1.902 104 A HA -0.274 4.049 4.320 0.004 0.000 0.217 104 A C 2.182 179.640 177.584 -0.210 0.000 1.181 104 A CA 1.867 53.791 52.037 -0.188 0.000 0.623 104 A CB -0.464 18.460 19.000 -0.125 0.000 0.818 104 A HN 0.624 nan 8.150 nan 0.000 0.443 105 Q N -0.580 119.081 119.800 -0.233 0.000 2.084 105 Q HA -0.109 4.234 4.340 0.004 0.000 0.202 105 Q C 2.415 178.251 176.000 -0.274 0.000 0.978 105 Q CA 1.423 57.101 55.803 -0.207 0.000 0.844 105 Q CB -0.400 28.250 28.738 -0.146 0.000 0.898 105 Q HN 0.684 nan 8.270 nan 0.000 0.426 106 A N 0.911 123.468 122.820 -0.439 0.000 1.898 106 A HA -0.095 4.227 4.320 0.004 0.000 0.216 106 A C 2.307 179.725 177.584 -0.277 0.000 1.181 106 A CA 1.575 53.357 52.037 -0.426 0.000 0.620 106 A CB -1.151 17.412 19.000 -0.729 0.000 0.819 106 A HN 0.478 nan 8.150 nan 0.000 0.442 107 G N -0.685 107.958 108.800 -0.261 0.000 2.432 107 G HA2 -0.213 3.749 3.960 0.004 0.000 0.219 107 G HA3 -0.213 3.749 3.960 0.004 0.000 0.219 107 G C 1.723 176.527 174.900 -0.160 0.000 1.135 107 G CA 1.479 46.469 45.100 -0.182 0.000 0.767 107 G HN 0.528 nan 8.290 nan 0.000 0.550 108 K N 0.081 120.381 120.400 -0.167 0.000 2.097 108 K HA 0.170 4.492 4.320 0.004 0.000 0.205 108 K C 2.691 179.197 176.600 -0.156 0.000 1.050 108 K CA 0.958 57.159 56.287 -0.142 0.000 0.938 108 K CB -0.497 31.924 32.500 -0.132 0.000 0.718 108 K HN 0.459 nan 8.250 nan 0.000 0.442 109 L N -0.161 120.943 121.223 -0.198 0.000 2.109 109 L HA 0.097 4.439 4.340 0.004 0.000 0.207 109 L C 2.670 179.433 176.870 -0.179 0.000 1.086 109 L CA 1.394 56.082 54.840 -0.252 0.000 0.760 109 L CB -0.257 41.559 42.059 -0.405 0.000 0.910 109 L HN 0.254 nan 8.230 nan 0.000 0.437 110 M N -0.939 118.569 119.600 -0.154 0.000 2.556 110 M HA 0.185 4.667 4.480 0.004 0.000 0.245 110 M C 1.256 177.436 176.300 -0.199 0.000 1.128 110 M CA 0.697 55.893 55.300 -0.173 0.000 1.069 110 M CB 0.195 32.711 32.600 -0.141 0.000 1.469 110 M HN 0.386 nan 8.290 nan 0.000 0.494 111 G N 1.604 110.315 108.800 -0.149 0.000 2.198 111 G HA2 -0.086 3.876 3.960 0.004 0.000 0.260 111 G HA3 -0.086 3.876 3.960 0.004 0.000 0.260 111 G C 0.290 175.121 174.900 -0.114 0.000 1.025 111 G CA 0.153 45.179 45.100 -0.123 0.000 0.769 111 G HN 0.834 nan 8.290 nan 0.000 0.507 112 G N -1.925 106.806 108.800 -0.115 0.000 2.350 112 G HA2 0.544 4.506 3.960 0.004 0.000 0.282 112 G HA3 0.544 4.506 3.960 0.004 0.000 0.282 112 G C -1.637 173.209 174.900 -0.090 0.000 1.314 112 G CA -0.047 44.997 45.100 -0.093 0.000 0.915 112 G HN 1.701 nan 8.290 nan 0.000 0.499 113 L N -0.158 121.025 121.223 -0.066 0.000 2.543 113 L HA 0.708 5.050 4.340 0.004 0.000 0.265 113 L C -0.486 176.369 176.870 -0.025 0.000 0.945 113 L CA -0.459 54.352 54.840 -0.048 0.000 0.869 113 L CB 2.040 44.064 42.059 -0.058 0.000 1.294 113 L HN 0.595 nan 8.230 nan 0.000 0.405 114 D N 3.783 124.179 120.400 -0.006 0.000 2.431 114 D HA 0.224 4.866 4.640 0.004 0.000 0.227 114 D C -0.011 176.299 176.300 0.016 0.000 1.030 114 D CA 0.716 54.720 54.000 0.007 0.000 0.897 114 D CB 0.795 41.607 40.800 0.020 0.000 1.058 114 D HN 0.422 nan 8.370 nan 0.000 0.500 115 M N 1.179 120.791 119.600 0.021 0.000 2.324 115 M HA 0.301 4.783 4.480 0.004 0.000 0.288 115 M C -2.152 174.161 176.300 0.023 0.000 1.097 115 M CA -0.808 54.507 55.300 0.025 0.000 0.928 115 M CB 2.738 35.358 32.600 0.033 0.000 1.648 115 M HN -0.173 nan 8.290 nan 0.000 0.460 116 L N 6.785 128.018 121.223 0.016 0.000 2.316 116 L HA 0.613 4.955 4.340 0.004 0.000 0.280 116 L C -1.675 175.183 176.870 -0.020 0.000 1.006 116 L CA -0.044 54.803 54.840 0.013 0.000 0.836 116 L CB 1.124 43.195 42.059 0.019 0.000 1.221 116 L HN 0.659 nan 8.230 nan 0.000 0.418 117 I N 6.498 127.059 120.570 -0.015 0.000 2.328 117 I HA 0.277 4.450 4.170 0.004 0.000 0.287 117 I C -0.646 175.411 176.117 -0.100 0.000 1.012 117 I CA -0.397 60.871 61.300 -0.052 0.000 1.195 117 I CB 1.015 39.004 38.000 -0.019 0.000 1.350 117 I HN 0.459 nan 8.210 nan 0.000 0.464 118 L N 6.599 127.686 121.223 -0.227 0.000 2.259 118 L HA 0.334 4.676 4.340 0.004 0.000 0.288 118 L C 0.527 177.156 176.870 -0.402 0.000 1.051 118 L CA 0.004 54.534 54.840 -0.517 0.000 0.824 118 L CB 0.563 42.051 42.059 -0.952 0.000 1.206 118 L HN 0.607 nan 8.230 nan 0.000 0.429 119 N N 0.596 119.145 118.700 -0.250 0.000 2.218 119 N HA -0.036 4.706 4.740 0.004 0.000 0.224 119 N C 0.545 176.073 175.510 0.030 0.000 1.248 119 N CA -0.294 52.731 53.050 -0.042 0.000 0.875 119 N CB 0.534 39.019 38.487 -0.003 0.000 1.165 119 N HN 0.618 nan 8.380 nan 0.000 0.485 120 H N -0.025 119.106 119.070 0.103 0.000 2.745 120 H HA 0.385 4.943 4.556 0.004 0.000 0.373 120 H C -0.556 174.912 175.328 0.233 0.000 1.226 120 H CA -0.023 56.107 56.048 0.137 0.000 1.435 120 H CB 1.009 30.825 29.762 0.089 0.000 1.461 120 H HN 0.140 nan 8.280 nan 0.000 0.616 121 I N -0.150 120.583 120.570 0.272 0.000 2.908 121 I HA 0.137 4.310 4.170 0.004 0.000 0.300 121 I C -0.504 175.741 176.117 0.214 0.000 1.385 121 I CA -0.242 61.182 61.300 0.207 0.000 1.004 121 I CB 2.499 40.614 38.000 0.192 0.000 1.309 121 I HN 0.868 nan 8.210 nan 0.000 0.449 122 T N 4.252 118.925 114.554 0.198 0.000 2.904 122 T HA 0.252 4.604 4.350 0.004 0.000 0.290 122 T C 0.062 174.878 174.700 0.193 0.000 1.018 122 T CA -0.261 61.950 62.100 0.184 0.000 1.075 122 T CB 0.197 69.170 68.868 0.174 0.000 0.986 122 T HN 0.662 nan 8.240 nan 0.000 0.523 123 N N 2.383 121.180 118.700 0.161 0.000 2.412 123 N HA 0.060 4.802 4.740 0.004 0.000 0.258 123 N C -0.897 174.713 175.510 0.166 0.000 1.236 123 N CA 0.464 53.591 53.050 0.129 0.000 0.882 123 N CB 0.371 38.911 38.487 0.089 0.000 1.066 123 N HN 0.508 nan 8.380 nan 0.000 0.465 124 T N 1.115 115.737 114.554 0.113 0.000 2.923 124 T HA 0.376 4.728 4.350 0.004 0.000 0.311 124 T C -0.996 173.697 174.700 -0.012 0.000 1.183 124 T CA -0.796 61.364 62.100 0.100 0.000 1.020 124 T CB 1.613 70.583 68.868 0.171 0.000 1.165 124 T HN 0.626 nan 8.240 nan 0.000 0.482 125 S N 1.249 116.918 115.700 -0.052 0.000 2.661 125 S HA 0.726 5.198 4.470 0.004 0.000 0.285 125 S C -0.997 173.568 174.600 -0.058 0.000 1.138 125 S CA -1.091 57.071 58.200 -0.062 0.000 0.855 125 S CB 0.832 63.998 63.200 -0.057 0.000 1.136 125 S HN 0.594 nan 8.310 nan 0.000 0.484 126 L N 2.618 123.810 121.223 -0.051 0.000 2.385 126 L HA 0.400 4.743 4.340 0.004 0.000 0.285 126 L C -0.160 176.702 176.870 -0.013 0.000 1.125 126 L CA -0.145 54.676 54.840 -0.033 0.000 0.890 126 L CB -0.631 41.406 42.059 -0.037 0.000 1.251 126 L HN 0.564 nan 8.230 nan 0.000 0.445 127 N N 3.779 122.480 118.700 0.001 0.000 2.229 127 N HA 0.495 5.237 4.740 0.004 0.000 0.298 127 N C -0.601 174.922 175.510 0.023 0.000 1.114 127 N CA -0.786 52.270 53.050 0.011 0.000 0.776 127 N CB 2.718 41.205 38.487 -0.000 0.000 1.501 127 N HN 0.277 nan 8.380 nan 0.000 0.474 128 L N 1.071 122.290 121.223 -0.007 0.000 2.461 128 L HA 0.182 4.525 4.340 0.004 0.000 0.272 128 L C 0.324 177.090 176.870 -0.173 0.000 1.197 128 L CA -0.115 54.674 54.840 -0.084 0.000 0.836 128 L CB 0.122 42.081 42.059 -0.166 0.000 1.105 128 L HN 0.458 nan 8.230 nan 0.000 0.477 129 F N 2.238 122.032 119.950 -0.261 0.000 2.412 129 F HA 0.217 4.746 4.527 0.003 0.000 0.348 129 F C 0.895 176.463 175.800 -0.386 0.000 1.102 129 F CA 0.217 58.100 58.000 -0.195 0.000 1.196 129 F CB 0.353 39.307 39.000 -0.077 0.000 1.144 129 F HN 0.425 nan 8.300 nan 0.000 0.541 130 H N 2.891 121.413 119.070 -0.913 0.000 2.074 130 H HA 0.150 4.708 4.556 0.004 0.000 0.198 130 H C 0.093 174.930 175.328 -0.818 0.000 0.938 130 H CA 0.841 56.523 56.048 -0.610 0.000 1.125 130 H CB 0.544 30.125 29.762 -0.303 0.000 1.195 130 H HN 0.664 nan 8.280 nan 0.000 0.430 131 D N -0.352 119.679 120.400 -0.614 0.000 2.755 131 D HA -0.020 4.622 4.640 0.004 0.000 0.293 131 D C -0.475 175.734 176.300 -0.151 0.000 1.642 131 D CA -0.148 53.655 54.000 -0.328 0.000 0.825 131 D CB -0.626 40.109 40.800 -0.107 0.000 1.303 131 D HN -0.031 nan 8.370 nan 0.000 0.434 132 D N 1.168 121.451 120.400 -0.195 0.000 2.619 132 D HA 0.227 4.869 4.640 0.004 0.000 0.224 132 D C 1.176 177.642 176.300 0.278 0.000 1.133 132 D CA -0.287 53.764 54.000 0.086 0.000 1.017 132 D CB -0.060 40.809 40.800 0.115 0.000 1.077 132 D HN 0.247 nan 8.370 nan 0.000 0.503 133 I N 1.215 121.927 120.570 0.236 0.000 2.546 133 I HA -0.201 3.972 4.170 0.004 0.000 0.255 133 I C 2.312 178.550 176.117 0.200 0.000 1.163 133 I CA 0.475 61.916 61.300 0.236 0.000 1.457 133 I CB -0.148 37.954 38.000 0.170 0.000 1.092 133 I HN 0.471 nan 8.210 nan 0.000 0.434 134 H N 0.309 119.456 119.070 0.129 0.000 2.319 134 H HA -0.283 4.275 4.556 0.003 0.000 0.299 134 H C 2.201 177.615 175.328 0.144 0.000 1.092 134 H CA 2.403 58.519 56.048 0.114 0.000 1.302 134 H CB -0.060 29.761 29.762 0.097 0.000 1.373 134 H HN 0.435 nan 8.280 nan 0.000 0.497 135 H N 0.184 119.410 119.070 0.260 0.000 2.428 135 H HA -0.018 4.540 4.556 0.004 0.000 0.296 135 H C 2.310 177.727 175.328 0.147 0.000 1.062 135 H CA 1.428 57.600 56.048 0.206 0.000 1.350 135 H CB -0.152 29.727 29.762 0.195 0.000 1.403 135 H HN 0.088 nan 8.280 nan 0.000 0.533 136 V N 0.443 120.394 119.914 0.062 0.000 2.307 136 V HA -0.212 3.910 4.120 0.004 0.000 0.245 136 V C 2.645 178.692 176.094 -0.077 0.000 1.045 136 V CA 2.169 64.447 62.300 -0.037 0.000 1.024 136 V CB -0.521 31.334 31.823 0.053 0.000 0.651 136 V HN 0.333 nan 8.190 nan 0.000 0.449 137 R N 0.122 120.596 120.500 -0.044 0.000 2.070 137 R HA -0.174 4.168 4.340 0.004 0.000 0.233 137 R C 2.470 178.720 176.300 -0.083 0.000 1.137 137 R CA 1.913 57.972 56.100 -0.068 0.000 0.945 137 R CB -0.291 29.951 30.300 -0.097 0.000 0.845 137 R HN 0.412 nan 8.270 nan 0.000 0.430 138 K N -0.386 119.951 120.400 -0.105 0.000 2.097 138 K HA -0.088 4.234 4.320 0.004 0.000 0.206 138 K C 1.985 178.566 176.600 -0.032 0.000 1.049 138 K CA 1.689 57.944 56.287 -0.053 0.000 0.933 138 K CB 0.043 32.556 32.500 0.021 0.000 0.717 138 K HN 0.094 nan 8.250 nan 0.000 0.442 139 S N 0.831 116.462 115.700 -0.116 0.000 2.359 139 S HA -0.188 4.284 4.470 0.004 0.000 0.224 139 S C 1.762 176.335 174.600 -0.045 0.000 1.035 139 S CA 1.548 59.680 58.200 -0.114 0.000 1.018 139 S CB -0.226 62.822 63.200 -0.254 0.000 0.876 139 S HN 0.259 nan 8.310 nan 0.000 0.448 140 M N 1.703 121.280 119.600 -0.038 0.000 2.117 140 M HA -0.058 4.424 4.480 0.004 0.000 0.262 140 M C 1.868 178.225 176.300 0.095 0.000 1.065 140 M CA 1.415 56.741 55.300 0.044 0.000 1.114 140 M CB -0.520 32.097 32.600 0.028 0.000 1.361 140 M HN 0.133 nan 8.290 nan 0.000 0.408 141 E N -0.864 119.361 120.200 0.042 0.000 2.031 141 E HA -0.144 4.208 4.350 0.004 0.000 0.193 141 E C 2.109 178.746 176.600 0.062 0.000 0.994 141 E CA 1.761 58.183 56.400 0.038 0.000 0.800 141 E CB -0.563 29.149 29.700 0.020 0.000 0.752 141 E HN 0.384 nan 8.360 nan 0.000 0.447 142 V N 2.285 122.247 119.914 0.079 0.000 2.346 142 V HA -0.158 3.964 4.120 0.004 0.000 0.244 142 V C 1.645 177.833 176.094 0.156 0.000 1.037 142 V CA 1.518 63.912 62.300 0.157 0.000 1.029 142 V CB -0.420 31.502 31.823 0.164 0.000 0.663 142 V HN 0.162 nan 8.190 nan 0.000 0.454 143 N N -1.108 117.597 118.700 0.008 0.000 2.424 143 N HA 0.033 4.776 4.740 0.004 0.000 0.178 143 N C 1.221 176.461 175.510 -0.450 0.000 1.060 143 N CA 0.827 53.750 53.050 -0.212 0.000 0.901 143 N CB 0.202 38.589 38.487 -0.166 0.000 0.979 143 N HN 0.570 nan 8.380 nan 0.000 0.451 144 F N -0.081 119.684 119.950 -0.308 0.000 2.362 144 F HA 0.288 4.817 4.527 0.004 0.000 0.264 144 F C 1.720 177.462 175.800 -0.097 0.000 0.905 144 F CA -0.263 57.580 58.000 -0.262 0.000 1.142 144 F CB -0.648 38.243 39.000 -0.181 0.000 1.250 144 F HN -0.191 nan 8.300 nan 0.000 0.771 145 L N 1.188 122.149 121.223 -0.437 0.000 2.017 145 L HA -0.129 4.213 4.340 0.004 0.000 0.208 145 L C 2.725 179.449 176.870 -0.243 0.000 1.073 145 L CA 2.468 57.006 54.840 -0.504 0.000 0.745 145 L CB -0.962 40.991 42.059 -0.178 0.000 0.894 145 L HN 0.479 nan 8.230 nan 0.000 0.432 146 S N -1.766 113.931 115.700 -0.004 0.000 2.383 146 S HA -0.278 4.195 4.470 0.004 0.000 0.229 146 S C 2.051 176.788 174.600 0.228 0.000 1.030 146 S CA 1.362 59.647 58.200 0.142 0.000 1.002 146 S CB -1.069 62.296 63.200 0.276 0.000 0.829 146 S HN 0.463 nan 8.310 nan 0.000 0.467 147 Y N 1.998 122.288 120.300 -0.017 0.000 2.181 147 Y HA -0.020 4.532 4.550 0.004 0.000 0.288 147 Y C 2.819 178.745 175.900 0.042 0.000 1.146 147 Y CA 0.245 58.369 58.100 0.040 0.000 1.164 147 Y CB -1.105 37.391 38.460 0.060 0.000 0.982 147 Y HN 0.157 nan 8.280 nan 0.000 0.515 148 V N -1.233 118.629 119.914 -0.088 0.000 2.358 148 V HA -0.241 3.881 4.120 0.004 0.000 0.246 148 V C 2.323 178.355 176.094 -0.103 0.000 1.047 148 V CA 1.492 63.604 62.300 -0.313 0.000 1.035 148 V CB -0.989 30.308 31.823 -0.877 0.000 0.658 148 V HN 0.204 nan 8.190 nan 0.000 0.452 149 V N -0.151 119.711 119.914 -0.086 0.000 2.343 149 V HA -0.256 3.866 4.120 0.004 0.000 0.247 149 V C 2.322 178.429 176.094 0.021 0.000 1.051 149 V CA 1.957 64.239 62.300 -0.030 0.000 1.036 149 V CB -0.556 31.252 31.823 -0.024 0.000 0.654 149 V HN 0.432 nan 8.190 nan 0.000 0.451 150 L N -0.442 120.815 121.223 0.056 0.000 2.017 150 L HA -0.181 4.161 4.340 0.004 0.000 0.208 150 L C 2.665 179.584 176.870 0.082 0.000 1.073 150 L CA 2.023 56.905 54.840 0.071 0.000 0.745 150 L CB -1.024 41.087 42.059 0.087 0.000 0.894 150 L HN 0.338 nan 8.230 nan 0.000 0.432 151 T N -0.524 114.111 114.554 0.136 0.000 2.652 151 T HA -0.187 4.165 4.350 0.004 0.000 0.267 151 T C 2.005 176.789 174.700 0.140 0.000 1.039 151 T CA 1.562 63.777 62.100 0.192 0.000 1.153 151 T CB -0.310 68.771 68.868 0.355 0.000 0.863 151 T HN 0.049 nan 8.240 nan 0.000 0.428 152 V N 1.724 121.702 119.914 0.107 0.000 2.282 152 V HA -0.230 3.892 4.120 0.004 0.000 0.249 152 V C 2.855 178.975 176.094 0.042 0.000 1.057 152 V CA 1.883 64.229 62.300 0.076 0.000 1.032 152 V CB -1.173 30.679 31.823 0.049 0.000 0.645 152 V HN 0.564 nan 8.190 nan 0.000 0.447 153 A N -0.527 122.307 122.820 0.023 0.000 1.969 153 A HA 0.028 4.350 4.320 0.004 0.000 0.218 153 A C 2.275 179.850 177.584 -0.015 0.000 1.169 153 A CA 1.794 53.827 52.037 -0.007 0.000 0.635 153 A CB -0.494 18.489 19.000 -0.028 0.000 0.810 153 A HN 0.587 nan 8.150 nan 0.000 0.445 154 A N -1.150 121.675 122.820 0.008 0.000 2.081 154 A HA 0.267 4.589 4.320 0.004 0.000 0.214 154 A C 1.940 179.528 177.584 0.007 0.000 1.158 154 A CA 0.991 53.026 52.037 -0.003 0.000 0.724 154 A CB -0.363 18.648 19.000 0.018 0.000 0.826 154 A HN 0.457 nan 8.150 nan 0.000 0.463 155 L N 0.417 121.658 121.223 0.030 0.000 2.056 155 L HA -0.003 4.339 4.340 0.004 0.000 0.207 155 L C -0.806 176.053 176.870 -0.017 0.000 1.078 155 L CA 1.952 56.807 54.840 0.026 0.000 0.749 155 L CB -0.895 41.200 42.059 0.061 0.000 0.901 155 L HN 0.140 nan 8.230 nan 0.000 0.433 156 P HA -0.227 nan 4.420 nan 0.000 0.215 156 P C 1.964 179.239 177.300 -0.041 0.000 1.163 156 P CA 1.938 65.017 63.100 -0.034 0.000 0.894 156 P CB -0.094 31.588 31.700 -0.031 0.000 0.791 157 M N -1.913 117.662 119.600 -0.041 0.000 2.159 157 M HA -0.124 4.358 4.480 0.004 0.000 0.263 157 M C 2.090 178.366 176.300 -0.039 0.000 1.063 157 M CA 1.586 56.859 55.300 -0.045 0.000 1.110 157 M CB -0.774 31.793 32.600 -0.055 0.000 1.374 157 M HN -0.056 nan 8.290 nan 0.000 0.411 158 L N -0.265 120.939 121.223 -0.032 0.000 2.109 158 L HA -0.189 4.153 4.340 0.004 0.000 0.207 158 L C 2.364 179.207 176.870 -0.045 0.000 1.086 158 L CA 1.201 56.026 54.840 -0.026 0.000 0.760 158 L CB -0.474 41.584 42.059 -0.002 0.000 0.910 158 L HN 0.264 nan 8.230 nan 0.000 0.437 159 K N -0.202 120.158 120.400 -0.065 0.000 2.025 159 K HA -0.192 4.131 4.320 0.004 0.000 0.207 159 K C 2.123 178.686 176.600 -0.061 0.000 1.049 159 K CA 1.253 57.488 56.287 -0.086 0.000 0.933 159 K CB -0.147 32.292 32.500 -0.101 0.000 0.714 159 K HN 0.340 nan 8.250 nan 0.000 0.438 160 Q N 0.300 120.070 119.800 -0.051 0.000 2.152 160 Q HA -0.165 4.177 4.340 0.004 0.000 0.206 160 Q C 2.066 178.044 176.000 -0.036 0.000 0.985 160 Q CA 2.039 57.816 55.803 -0.042 0.000 0.863 160 Q CB -0.109 28.604 28.738 -0.040 0.000 0.904 160 Q HN 0.364 nan 8.270 nan 0.000 0.422 161 S N -0.509 115.171 115.700 -0.034 0.000 2.524 161 S HA 0.038 4.510 4.470 0.004 0.000 0.216 161 S C 0.336 174.923 174.600 -0.022 0.000 0.987 161 S CA -0.172 58.013 58.200 -0.025 0.000 0.909 161 S CB 0.219 63.406 63.200 -0.021 0.000 0.781 161 S HN 0.276 nan 8.310 nan 0.000 0.521 162 N N 2.009 120.691 118.700 -0.031 0.000 2.714 162 N HA -0.104 4.638 4.740 0.004 0.000 0.253 162 N C 0.319 175.822 175.510 -0.012 0.000 1.024 162 N CA 0.863 53.896 53.050 -0.029 0.000 0.726 162 N CB -1.542 36.931 38.487 -0.024 0.000 0.908 162 N HN 0.685 nan 8.380 nan 0.000 0.542 163 G N -0.966 107.828 108.800 -0.009 0.000 2.773 163 G HA2 0.684 4.646 3.960 0.004 0.000 0.186 163 G HA3 0.684 4.646 3.960 0.004 0.000 0.186 163 G C -0.444 174.470 174.900 0.023 0.000 1.411 163 G CA -0.100 45.004 45.100 0.008 0.000 1.054 163 G HN 0.217 nan 8.290 nan 0.000 0.579 164 S N -1.050 114.669 115.700 0.031 0.000 2.540 164 S HA 0.537 5.009 4.470 0.004 0.000 0.275 164 S C -0.951 173.673 174.600 0.039 0.000 1.123 164 S CA -0.308 57.916 58.200 0.040 0.000 0.907 164 S CB 1.678 64.895 63.200 0.029 0.000 1.081 164 S HN 0.444 nan 8.310 nan 0.000 0.476 165 I N 2.215 122.815 120.570 0.049 0.000 2.378 165 I HA 0.492 4.665 4.170 0.004 0.000 0.291 165 I C -0.962 175.130 176.117 -0.043 0.000 0.992 165 I CA -0.874 60.435 61.300 0.015 0.000 1.154 165 I CB 1.722 39.766 38.000 0.074 0.000 1.315 165 I HN 0.245 nan 8.210 nan 0.000 0.448 166 V N 7.199 127.064 119.914 -0.082 0.000 2.378 166 V HA 0.337 4.459 4.120 0.004 0.000 0.288 166 V C -0.132 175.868 176.094 -0.157 0.000 1.016 166 V CA -0.670 61.570 62.300 -0.099 0.000 0.840 166 V CB 1.854 33.636 31.823 -0.068 0.000 0.994 166 V HN 0.397 nan 8.190 nan 0.000 0.431 167 V N 5.955 125.761 119.914 -0.180 0.000 2.328 167 V HA 0.345 4.468 4.120 0.004 0.000 0.278 167 V C 0.056 176.121 176.094 -0.049 0.000 1.021 167 V CA -0.625 61.574 62.300 -0.168 0.000 0.838 167 V CB 1.732 33.340 31.823 -0.359 0.000 0.999 167 V HN 0.612 nan 8.190 nan 0.000 0.447 168 V N 4.731 124.657 119.914 0.019 0.000 2.408 168 V HA 0.433 4.555 4.120 0.004 0.000 0.267 168 V C 0.532 176.662 176.094 0.059 0.000 1.047 168 V CA 0.538 62.860 62.300 0.037 0.000 0.937 168 V CB 1.041 32.887 31.823 0.038 0.000 0.999 168 V HN 0.945 nan 8.190 nan 0.000 0.472 169 S N 3.462 119.186 115.700 0.041 0.000 2.998 169 S HA 0.823 5.295 4.470 0.004 0.000 0.307 169 S C -0.297 174.353 174.600 0.083 0.000 1.063 169 S CA -0.076 58.140 58.200 0.028 0.000 0.895 169 S CB 2.048 65.248 63.200 0.001 0.000 1.362 169 S HN 0.801 nan 8.310 nan 0.000 0.657 170 S N -0.472 115.285 115.700 0.094 0.000 2.607 170 S HA 0.499 4.972 4.470 0.004 0.000 0.273 170 S C 0.195 174.894 174.600 0.165 0.000 1.148 170 S CA -0.558 57.745 58.200 0.170 0.000 0.833 170 S CB 1.155 64.531 63.200 0.294 0.000 1.130 170 S HN 0.618 nan 8.310 nan 0.000 0.470 171 L N 3.331 124.666 121.223 0.186 0.000 2.083 171 L HA 0.239 4.581 4.340 0.004 0.000 0.209 171 L C 2.361 179.429 176.870 0.330 0.000 1.083 171 L CA 2.655 57.625 54.840 0.216 0.000 0.752 171 L CB -1.081 41.100 42.059 0.205 0.000 0.899 171 L HN 0.878 nan 8.230 nan 0.000 0.433 172 A N -0.999 122.051 122.820 0.383 0.000 2.209 172 A HA 0.090 4.413 4.320 0.004 0.000 0.212 172 A C 2.082 179.941 177.584 0.458 0.000 1.158 172 A CA 0.900 53.256 52.037 0.533 0.000 0.742 172 A CB -1.149 18.170 19.000 0.533 0.000 0.790 172 A HN 0.492 nan 8.150 nan 0.000 0.472 173 G N -1.501 107.442 108.800 0.239 0.000 2.920 173 G HA2 0.102 4.065 3.960 0.004 0.000 0.208 173 G HA3 0.102 4.065 3.960 0.004 0.000 0.208 173 G C 1.301 175.920 174.900 -0.468 0.000 1.159 173 G CA 0.378 45.488 45.100 0.016 0.000 0.784 173 G HN 0.342 nan 8.290 nan 0.000 0.535 174 K N -0.920 119.347 120.400 -0.221 0.000 2.550 174 K HA 0.245 4.567 4.320 0.004 0.000 0.205 174 K C -0.180 176.389 176.600 -0.053 0.000 1.429 174 K CA 0.250 56.343 56.287 -0.324 0.000 0.997 174 K CB 1.548 33.985 32.500 -0.104 0.000 1.328 174 K HN 0.117 nan 8.250 nan 0.000 0.546 175 V N 1.493 121.505 119.914 0.164 0.000 2.735 175 V HA 0.500 4.622 4.120 0.004 0.000 0.310 175 V C -0.573 175.575 176.094 0.090 0.000 1.061 175 V CA -1.521 60.837 62.300 0.097 0.000 0.913 175 V CB 1.702 33.479 31.823 -0.077 0.000 1.005 175 V HN 0.205 nan 8.190 nan 0.000 0.428 176 A N 3.972 126.762 122.820 -0.050 0.000 2.484 176 A HA 0.543 4.865 4.320 0.004 0.000 0.268 176 A C -0.963 176.418 177.584 -0.338 0.000 1.114 176 A CA 0.489 52.457 52.037 -0.116 0.000 0.780 176 A CB -0.490 18.443 19.000 -0.111 0.000 1.061 176 A HN 0.714 nan 8.150 nan 0.000 0.505 177 Y N 2.721 123.060 120.300 0.065 0.000 2.499 177 Y HA 0.531 5.083 4.550 0.004 0.000 0.347 177 Y C -1.752 174.168 175.900 0.033 0.000 0.987 177 Y CA -1.894 56.236 58.100 0.051 0.000 1.044 177 Y CB 1.937 40.439 38.460 0.070 0.000 1.245 177 Y HN 0.580 nan 8.280 nan 0.000 0.461 178 P HA 0.237 nan 4.420 nan 0.000 0.276 178 P C -0.233 177.132 177.300 0.108 0.000 1.244 178 P CA -0.221 62.945 63.100 0.109 0.000 0.801 178 P CB 1.211 32.958 31.700 0.078 0.000 1.006 179 M N -1.476 118.171 119.600 0.078 0.000 2.943 179 M HA -0.179 4.303 4.480 0.004 0.000 0.198 179 M C 0.227 176.575 176.300 0.079 0.000 0.606 179 M CA 0.991 56.330 55.300 0.064 0.000 0.744 179 M CB -2.293 30.329 32.600 0.036 0.000 2.671 179 M HN 0.317 nan 8.290 nan 0.000 0.342 180 V N -4.289 115.696 119.914 0.119 0.000 2.947 180 V HA 0.710 4.832 4.120 0.004 0.000 0.381 180 V C 1.189 177.403 176.094 0.199 0.000 1.376 180 V CA 0.268 62.671 62.300 0.170 0.000 1.292 180 V CB 0.145 32.069 31.823 0.169 0.000 1.295 180 V HN 0.330 nan 8.190 nan 0.000 0.617 181 A N 1.565 124.459 122.820 0.123 0.000 1.858 181 A HA 0.128 4.450 4.320 0.004 0.000 0.216 181 A C 2.418 179.993 177.584 -0.015 0.000 1.190 181 A CA 2.511 54.551 52.037 0.005 0.000 0.617 181 A CB -0.778 18.162 19.000 -0.100 0.000 0.827 181 A HN 1.344 nan 8.150 nan 0.000 0.443 182 A N -1.670 121.183 122.820 0.055 0.000 1.902 182 A HA -0.126 4.196 4.320 0.004 0.000 0.217 182 A C 2.163 179.762 177.584 0.025 0.000 1.181 182 A CA 1.765 53.800 52.037 -0.003 0.000 0.623 182 A CB -0.853 18.145 19.000 -0.003 0.000 0.818 182 A HN 0.768 nan 8.150 nan 0.000 0.443 183 Y N 1.161 121.476 120.300 0.025 0.000 2.145 183 Y HA -0.203 4.349 4.550 0.004 0.000 0.286 183 Y C 2.761 178.689 175.900 0.048 0.000 1.145 183 Y CA 1.938 60.063 58.100 0.043 0.000 1.148 183 Y CB -0.424 38.096 38.460 0.099 0.000 0.981 183 Y HN 0.298 nan 8.280 nan 0.000 0.507 184 S N 0.524 116.313 115.700 0.149 0.000 2.359 184 S HA -0.250 4.222 4.470 0.004 0.000 0.224 184 S C 2.291 176.883 174.600 -0.013 0.000 1.035 184 S CA 1.160 59.418 58.200 0.097 0.000 1.018 184 S CB -1.004 62.255 63.200 0.099 0.000 0.876 184 S HN 0.672 nan 8.310 nan 0.000 0.448 185 A N 1.900 124.645 122.820 -0.126 0.000 1.903 185 A HA -0.219 4.103 4.320 0.004 0.000 0.219 185 A C 2.403 179.902 177.584 -0.141 0.000 1.191 185 A CA 2.547 54.480 52.037 -0.174 0.000 0.638 185 A CB -1.175 17.712 19.000 -0.190 0.000 0.823 185 A HN 0.675 nan 8.150 nan 0.000 0.451 186 S N -1.097 114.510 115.700 -0.154 0.000 2.406 186 S HA -0.075 4.398 4.470 0.004 0.000 0.228 186 S C 1.838 176.344 174.600 -0.157 0.000 1.020 186 S CA 1.182 59.282 58.200 -0.166 0.000 0.965 186 S CB -0.140 62.971 63.200 -0.147 0.000 0.798 186 S HN 0.452 nan 8.310 nan 0.000 0.488 187 K N 0.751 121.044 120.400 -0.179 0.000 2.076 187 K HA 0.191 4.513 4.320 0.004 0.000 0.204 187 K C 1.649 178.254 176.600 0.008 0.000 1.051 187 K CA 0.700 56.904 56.287 -0.138 0.000 0.949 187 K CB -0.778 31.577 32.500 -0.241 0.000 0.726 187 K HN 0.433 nan 8.250 nan 0.000 0.443 188 F N 1.673 121.544 119.950 -0.131 0.000 2.161 188 F HA -0.177 4.353 4.527 0.004 0.000 0.300 188 F C 2.413 178.147 175.800 -0.111 0.000 1.089 188 F CA 1.227 59.173 58.000 -0.090 0.000 1.282 188 F CB -0.737 38.206 39.000 -0.096 0.000 1.010 188 F HN 0.021 nan 8.300 nan 0.000 0.485 189 A N 0.075 122.870 122.820 -0.042 0.000 1.908 189 A HA -0.162 4.161 4.320 0.004 0.000 0.218 189 A C 2.281 179.810 177.584 -0.093 0.000 1.181 189 A CA 1.533 53.370 52.037 -0.334 0.000 0.627 189 A CB -1.098 17.340 19.000 -0.935 0.000 0.818 189 A HN 0.386 nan 8.150 nan 0.000 0.445 190 L N -0.581 120.728 121.223 0.143 0.000 2.012 190 L HA -0.229 4.114 4.340 0.004 0.000 0.210 190 L C 2.512 179.620 176.870 0.396 0.000 1.073 190 L CA 1.782 56.896 54.840 0.457 0.000 0.748 190 L CB -0.620 41.599 42.059 0.265 0.000 0.891 190 L HN 0.392 nan 8.230 nan 0.000 0.431 191 D N 0.050 120.547 120.400 0.161 0.000 2.104 191 D HA -0.156 4.486 4.640 0.004 0.000 0.194 191 D C 2.093 178.459 176.300 0.110 0.000 0.994 191 D CA 1.595 55.652 54.000 0.096 0.000 0.830 191 D CB -0.220 40.545 40.800 -0.060 0.000 0.959 191 D HN 0.243 nan 8.370 nan 0.000 0.452 192 G N -0.619 108.233 108.800 0.087 0.000 2.421 192 G HA2 -0.277 3.686 3.960 0.004 0.000 0.216 192 G HA3 -0.277 3.686 3.960 0.004 0.000 0.216 192 G C 1.644 176.587 174.900 0.070 0.000 1.171 192 G CA 0.738 45.873 45.100 0.059 0.000 0.775 192 G HN 0.348 nan 8.290 nan 0.000 0.543 193 F N 0.657 120.618 119.950 0.018 0.000 2.060 193 F HA 0.100 4.629 4.527 0.004 0.000 0.295 193 F C 2.376 178.067 175.800 -0.183 0.000 1.120 193 F CA 1.364 59.325 58.000 -0.064 0.000 1.205 193 F CB -0.305 38.702 39.000 0.011 0.000 0.986 193 F HN 0.111 nan 8.300 nan 0.000 0.470 194 F N 0.047 120.104 119.950 0.178 0.000 2.234 194 F HA -0.152 4.378 4.527 0.004 0.000 0.299 194 F C 2.605 178.343 175.800 -0.105 0.000 1.087 194 F CA 1.425 59.444 58.000 0.033 0.000 1.340 194 F CB -0.846 38.255 39.000 0.169 0.000 1.031 194 F HN -0.101 nan 8.300 nan 0.000 0.500 195 S N -1.076 114.667 115.700 0.072 0.000 2.406 195 S HA -0.174 4.298 4.470 0.004 0.000 0.228 195 S C 2.233 176.771 174.600 -0.103 0.000 1.020 195 S CA 1.165 59.362 58.200 -0.006 0.000 0.965 195 S CB -0.366 62.840 63.200 0.010 0.000 0.798 195 S HN 0.364 nan 8.310 nan 0.000 0.488 196 S N 2.039 117.631 115.700 -0.179 0.000 2.357 196 S HA -0.055 4.418 4.470 0.004 0.000 0.221 196 S C 1.967 176.359 174.600 -0.348 0.000 1.031 196 S CA 1.268 59.324 58.200 -0.240 0.000 0.982 196 S CB -0.483 62.561 63.200 -0.259 0.000 0.853 196 S HN 0.630 nan 8.310 nan 0.000 0.458 197 I N -0.186 120.063 120.570 -0.535 0.000 2.394 197 I HA -0.021 4.151 4.170 0.004 0.000 0.251 197 I C 2.503 178.176 176.117 -0.740 0.000 1.136 197 I CA 1.351 62.232 61.300 -0.698 0.000 1.425 197 I CB -0.552 36.932 38.000 -0.860 0.000 1.079 197 I HN 0.190 nan 8.210 nan 0.000 0.425 198 R N 1.551 121.798 120.500 -0.422 0.000 2.096 198 R HA -0.233 4.109 4.340 0.004 0.000 0.240 198 R C 2.259 178.468 176.300 -0.152 0.000 1.139 198 R CA 1.917 57.879 56.100 -0.230 0.000 0.952 198 R CB -0.135 30.126 30.300 -0.066 0.000 0.854 198 R HN 0.218 nan 8.270 nan 0.000 0.436 199 K N 0.836 121.149 120.400 -0.145 0.000 2.032 199 K HA -0.150 4.173 4.320 0.004 0.000 0.209 199 K C 1.896 178.452 176.600 -0.073 0.000 1.048 199 K CA 2.018 58.253 56.287 -0.088 0.000 0.927 199 K CB -0.137 32.310 32.500 -0.089 0.000 0.712 199 K HN 0.367 nan 8.250 nan 0.000 0.441 200 E N -1.034 119.083 120.200 -0.138 0.000 2.085 200 E HA -0.205 4.147 4.350 0.004 0.000 0.194 200 E C 1.894 178.564 176.600 0.117 0.000 0.994 200 E CA 1.205 57.573 56.400 -0.054 0.000 0.801 200 E CB -0.252 29.378 29.700 -0.116 0.000 0.743 200 E HN 0.312 nan 8.360 nan 0.000 0.453 201 Y N 0.725 121.008 120.300 -0.029 0.000 2.242 201 Y HA -0.150 4.403 4.550 0.004 0.000 0.291 201 Y C 2.768 178.661 175.900 -0.013 0.000 1.137 201 Y CA 0.846 58.937 58.100 -0.015 0.000 1.181 201 Y CB -1.112 37.346 38.460 -0.003 0.000 0.989 201 Y HN 0.028 nan 8.280 nan 0.000 0.527 202 S N -0.495 115.291 115.700 0.143 0.000 2.356 202 S HA -0.146 4.326 4.470 0.004 0.000 0.223 202 S C 2.307 176.936 174.600 0.048 0.000 1.032 202 S CA 1.396 59.640 58.200 0.073 0.000 1.005 202 S CB -0.778 62.446 63.200 0.039 0.000 0.867 202 S HN 0.240 nan 8.310 nan 0.000 0.449 203 V N 1.931 121.871 119.914 0.043 0.000 2.379 203 V HA -0.005 4.117 4.120 0.004 0.000 0.245 203 V C 2.375 178.487 176.094 0.030 0.000 1.044 203 V CA 2.193 64.509 62.300 0.026 0.000 1.036 203 V CB -0.404 31.427 31.823 0.014 0.000 0.664 203 V HN 0.818 nan 8.190 nan 0.000 0.453 204 S N -0.538 115.193 115.700 0.053 0.000 2.650 204 S HA 0.103 4.575 4.470 0.004 0.000 0.219 204 S C 0.956 175.568 174.600 0.020 0.000 0.960 204 S CA 0.100 58.324 58.200 0.040 0.000 0.925 204 S CB -0.447 62.786 63.200 0.056 0.000 0.775 204 S HN 0.654 nan 8.310 nan 0.000 0.525 205 R N -0.159 120.356 120.500 0.025 0.000 3.333 205 R HA -0.101 4.241 4.340 0.004 0.000 0.256 205 R C -1.154 175.129 176.300 -0.028 0.000 1.010 205 R CA 0.504 56.605 56.100 0.003 0.000 0.680 205 R CB -2.299 27.995 30.300 -0.009 0.000 1.102 205 R HN 0.372 nan 8.270 nan 0.000 0.440 206 V N 1.018 120.906 119.914 -0.043 0.000 2.385 206 V HA 0.035 4.158 4.120 0.004 0.000 0.269 206 V C 0.727 176.755 176.094 -0.109 0.000 1.043 206 V CA -0.274 61.927 62.300 -0.165 0.000 0.906 206 V CB 1.643 33.191 31.823 -0.459 0.000 0.995 206 V HN 0.318 nan 8.190 nan 0.000 0.467 207 N N 3.813 122.458 118.700 -0.091 0.000 3.331 207 N HA 0.244 4.987 4.740 0.004 0.000 0.303 207 N C -0.365 175.120 175.510 -0.042 0.000 1.326 207 N CA -0.114 52.912 53.050 -0.040 0.000 1.207 207 N CB 0.941 39.408 38.487 -0.033 0.000 1.477 207 N HN 0.455 nan 8.380 nan 0.000 0.541 208 V N 1.185 121.079 119.914 -0.034 0.000 2.407 208 V HA 0.403 4.526 4.120 0.004 0.000 0.291 208 V C 0.377 176.554 176.094 0.139 0.000 1.018 208 V CA -0.973 61.339 62.300 0.021 0.000 0.842 208 V CB 1.391 33.181 31.823 -0.055 0.000 0.996 208 V HN 0.653 nan 8.190 nan 0.000 0.426 209 S N 5.888 121.648 115.700 0.100 0.000 2.580 209 S HA 0.725 5.197 4.470 0.004 0.000 0.274 209 S C -0.508 174.162 174.600 0.116 0.000 1.329 209 S CA -0.473 57.788 58.200 0.101 0.000 1.036 209 S CB 1.024 64.257 63.200 0.055 0.000 0.919 209 S HN 0.512 nan 8.310 nan 0.000 0.515 210 I N 1.900 122.531 120.570 0.102 0.000 2.439 210 I HA 0.295 4.467 4.170 0.004 0.000 0.285 210 I C -0.544 175.588 176.117 0.024 0.000 1.021 210 I CA -0.351 60.998 61.300 0.082 0.000 1.091 210 I CB 2.215 40.298 38.000 0.139 0.000 1.242 210 I HN 0.616 nan 8.210 nan 0.000 0.439 211 T N 7.002 121.545 114.554 -0.019 0.000 2.786 211 T HA 0.483 4.835 4.350 0.004 0.000 0.283 211 T C -0.654 174.003 174.700 -0.071 0.000 0.992 211 T CA -0.356 61.716 62.100 -0.047 0.000 0.954 211 T CB 1.360 70.195 68.868 -0.055 0.000 0.934 211 T HN 0.222 nan 8.240 nan 0.000 0.440 212 L N 4.239 125.422 121.223 -0.066 0.000 2.287 212 L HA 0.566 4.908 4.340 0.004 0.000 0.287 212 L C -0.759 176.069 176.870 -0.070 0.000 1.022 212 L CA -0.391 54.414 54.840 -0.058 0.000 0.814 212 L CB 0.382 42.430 42.059 -0.018 0.000 1.217 212 L HN 0.730 nan 8.230 nan 0.000 0.420 213 C N 4.783 124.056 119.300 -0.045 0.000 2.285 213 C HA 0.531 4.993 4.460 0.004 0.000 0.335 213 C C 0.179 175.195 174.990 0.042 0.000 1.267 213 C CA -1.077 57.928 59.018 -0.023 0.000 1.762 213 C CB 0.412 28.142 27.740 -0.018 0.000 2.365 213 C HN 0.532 nan 8.230 nan 0.000 0.527 214 V N 6.039 126.011 119.914 0.098 0.000 2.304 214 V HA 0.307 4.429 4.120 0.004 0.000 0.269 214 V C 0.075 176.297 176.094 0.214 0.000 1.036 214 V CA 0.014 62.424 62.300 0.182 0.000 0.840 214 V CB 0.303 32.315 31.823 0.314 0.000 1.036 214 V HN 0.699 nan 8.190 nan 0.000 0.466 215 L N 4.077 125.406 121.223 0.176 0.000 2.322 215 L HA 0.716 5.059 4.340 0.004 0.000 0.279 215 L C 1.089 178.052 176.870 0.156 0.000 1.036 215 L CA -0.209 54.745 54.840 0.189 0.000 0.807 215 L CB 1.540 43.701 42.059 0.170 0.000 1.226 215 L HN 0.664 nan 8.230 nan 0.000 0.433 216 G N 1.657 110.539 108.800 0.136 0.000 2.630 216 G HA2 0.355 4.317 3.960 0.004 0.000 0.223 216 G HA3 0.355 4.317 3.960 0.004 0.000 0.223 216 G C -0.698 174.240 174.900 0.064 0.000 1.434 216 G CA -0.696 44.449 45.100 0.074 0.000 1.057 216 G HN 0.385 nan 8.290 nan 0.000 0.570 217 L N 0.881 122.119 121.223 0.024 0.000 2.477 217 L HA 0.328 4.671 4.340 0.004 0.000 0.272 217 L C -0.442 176.465 176.870 0.061 0.000 1.157 217 L CA -0.163 54.690 54.840 0.022 0.000 0.889 217 L CB -0.057 41.997 42.059 -0.008 0.000 1.158 217 L HN 0.124 nan 8.230 nan 0.000 0.473 218 I N 4.411 125.027 120.570 0.076 0.000 2.530 218 I HA 0.250 4.422 4.170 0.004 0.000 0.297 218 I C 0.083 176.238 176.117 0.063 0.000 1.011 218 I CA -0.690 60.672 61.300 0.103 0.000 1.107 218 I CB 1.581 39.653 38.000 0.119 0.000 1.285 218 I HN 0.595 nan 8.210 nan 0.000 0.436 219 D N 2.479 122.917 120.400 0.064 0.000 2.856 219 D HA -0.018 4.624 4.640 0.004 0.000 0.242 219 D C 0.584 176.903 176.300 0.032 0.000 1.226 219 D CA -0.280 53.745 54.000 0.042 0.000 0.855 219 D CB -0.579 40.247 40.800 0.043 0.000 1.065 219 D HN 0.585 nan 8.370 nan 0.000 0.462 220 T N -5.032 109.539 114.554 0.029 0.000 2.882 220 T HA 0.442 4.794 4.350 0.004 0.000 0.287 220 T C 1.401 176.109 174.700 0.012 0.000 1.014 220 T CA 0.019 62.131 62.100 0.020 0.000 1.049 220 T CB 1.241 70.122 68.868 0.021 0.000 1.001 220 T HN 0.189 nan 8.240 nan 0.000 0.525 221 E N 0.885 121.089 120.200 0.008 0.000 2.153 221 E HA -0.087 4.266 4.350 0.004 0.000 0.194 221 E C 2.169 178.769 176.600 0.001 0.000 0.988 221 E CA 1.952 58.355 56.400 0.004 0.000 0.811 221 E CB -1.720 27.981 29.700 0.002 0.000 0.746 221 E HN 0.853 nan 8.360 nan 0.000 0.466 222 T N 0.216 114.772 114.554 0.004 0.000 2.674 222 T HA 0.054 4.407 4.350 0.004 0.000 0.265 222 T C 2.414 177.108 174.700 -0.010 0.000 1.039 222 T CA 1.767 63.868 62.100 0.001 0.000 1.150 222 T CB -0.452 68.424 68.868 0.012 0.000 0.864 222 T HN 0.609 nan 8.240 nan 0.000 0.427 223 A N 1.811 124.627 122.820 -0.008 0.000 1.877 223 A HA -0.061 4.261 4.320 0.004 0.000 0.216 223 A C 2.305 179.875 177.584 -0.022 0.000 1.186 223 A CA 1.416 53.440 52.037 -0.021 0.000 0.620 223 A CB -0.581 18.414 19.000 -0.009 0.000 0.822 223 A HN 0.282 nan 8.150 nan 0.000 0.443 224 M N -0.172 119.421 119.600 -0.010 0.000 2.117 224 M HA -0.126 4.356 4.480 0.004 0.000 0.262 224 M C 2.044 178.336 176.300 -0.014 0.000 1.065 224 M CA 2.084 57.378 55.300 -0.010 0.000 1.114 224 M CB -1.294 31.305 32.600 -0.002 0.000 1.361 224 M HN 0.588 nan 8.290 nan 0.000 0.408 225 K N 0.362 120.754 120.400 -0.013 0.000 2.063 225 K HA -0.101 4.222 4.320 0.004 0.000 0.208 225 K C 1.956 178.543 176.600 -0.022 0.000 1.048 225 K CA 1.719 57.997 56.287 -0.015 0.000 0.928 225 K CB -0.139 32.354 32.500 -0.012 0.000 0.713 225 K HN 0.218 nan 8.250 nan 0.000 0.442 226 A N 0.657 123.458 122.820 -0.031 0.000 1.933 226 A HA -0.082 4.240 4.320 0.004 0.000 0.218 226 A C 1.869 179.426 177.584 -0.044 0.000 1.175 226 A CA 1.601 53.612 52.037 -0.044 0.000 0.628 226 A CB -0.474 18.487 19.000 -0.064 0.000 0.814 226 A HN 0.332 nan 8.150 nan 0.000 0.444 227 V N -3.034 116.855 119.914 -0.041 0.000 3.170 227 V HA 0.201 4.324 4.120 0.004 0.000 0.354 227 V C 1.276 177.355 176.094 -0.026 0.000 1.350 227 V CA 0.656 62.932 62.300 -0.039 0.000 1.244 227 V CB -0.801 30.995 31.823 -0.045 0.000 1.222 227 V HN 0.276 nan 8.190 nan 0.000 0.478 228 S N 1.446 117.134 115.700 -0.021 0.000 2.399 228 S HA -0.103 4.370 4.470 0.004 0.000 0.235 228 S C 1.436 176.028 174.600 -0.013 0.000 1.063 228 S CA 1.795 59.987 58.200 -0.015 0.000 1.070 228 S CB -0.460 62.733 63.200 -0.013 0.000 0.904 228 S HN 1.002 nan 8.310 nan 0.000 0.456 234 Q N 1.464 121.264 119.800 -0.001 0.000 2.296 234 Q HA 0.801 5.143 4.340 0.004 0.000 0.257 234 Q C 0.435 176.438 176.000 0.005 0.000 0.942 234 Q CA 0.085 55.889 55.803 0.003 0.000 0.939 234 Q CB 0.861 29.602 28.738 0.005 0.000 1.198 234 Q HN 2.617 nan 8.270 nan 0.000 0.429 235 A N 3.531 126.358 122.820 0.012 0.000 2.483 235 A HA 0.622 4.944 4.320 0.004 0.000 0.238 235 A C 0.491 178.100 177.584 0.042 0.000 1.070 235 A CA 0.376 52.427 52.037 0.024 0.000 0.770 235 A CB 0.097 19.113 19.000 0.026 0.000 1.008 235 A HN 1.230 nan 8.150 nan 0.000 0.497 236 A N 2.917 125.778 122.820 0.070 0.000 2.302 236 A HA 0.701 5.023 4.320 0.004 0.000 0.285 236 A C -2.579 175.102 177.584 0.163 0.000 1.105 236 A CA -1.763 50.347 52.037 0.122 0.000 0.816 236 A CB -0.043 19.054 19.000 0.162 0.000 1.067 236 A HN 0.608 nan 8.150 nan 0.000 0.489 237 P HA 0.157 nan 4.420 nan 0.000 0.271 237 P C 0.066 177.439 177.300 0.121 0.000 1.216 237 P CA -0.208 62.970 63.100 0.131 0.000 0.771 237 P CB 0.649 32.421 31.700 0.121 0.000 0.864 238 K N 1.538 121.984 120.400 0.077 0.000 2.288 238 K HA -0.102 4.221 4.320 0.004 0.000 0.201 238 K C 1.801 178.421 176.600 0.034 0.000 1.048 238 K CA 1.347 57.659 56.287 0.043 0.000 0.956 238 K CB -0.729 31.791 32.500 0.033 0.000 0.746 238 K HN 0.324 nan 8.250 nan 0.000 0.461 239 E N 2.599 122.841 120.200 0.070 0.000 2.047 239 E HA -0.215 4.137 4.350 0.004 0.000 0.191 239 E C 1.896 178.605 176.600 0.181 0.000 0.987 239 E CA 1.389 57.874 56.400 0.142 0.000 0.799 239 E CB -0.613 29.162 29.700 0.124 0.000 0.752 239 E HN 0.693 nan 8.360 nan 0.000 0.449 240 E N -0.744 119.489 120.200 0.055 0.000 2.107 240 E HA -0.118 4.235 4.350 0.004 0.000 0.191 240 E C 2.282 178.653 176.600 -0.383 0.000 0.982 240 E CA 0.922 57.288 56.400 -0.057 0.000 0.809 240 E CB -0.330 29.418 29.700 0.080 0.000 0.756 240 E HN 0.582 nan 8.360 nan 0.000 0.459 241 C N 0.543 119.526 119.300 -0.529 0.000 2.413 241 C HA -0.121 4.341 4.460 0.004 0.000 0.277 241 C C 2.934 177.652 174.990 -0.453 0.000 1.228 241 C CA 1.568 60.057 59.018 -0.881 0.000 1.731 241 C CB -1.197 26.297 27.740 -0.411 0.000 2.042 241 C HN 0.617 nan 8.230 nan 0.000 0.468 242 A N -0.155 122.549 122.820 -0.194 0.000 1.917 242 A HA -0.183 4.139 4.320 0.004 0.000 0.219 242 A C 2.082 179.564 177.584 -0.169 0.000 1.182 242 A CA 2.144 54.136 52.037 -0.075 0.000 0.633 242 A CB -0.824 18.248 19.000 0.120 0.000 0.819 242 A HN 0.685 nan 8.150 nan 0.000 0.448 243 L N -0.441 120.585 121.223 -0.329 0.000 2.072 243 L HA -0.056 4.286 4.340 0.004 0.000 0.205 243 L C 2.110 178.716 176.870 -0.441 0.000 1.079 243 L CA 2.127 56.634 54.840 -0.555 0.000 0.752 243 L CB -0.577 41.047 42.059 -0.726 0.000 0.906 243 L HN 0.351 nan 8.230 nan 0.000 0.436 244 E N -0.109 119.856 120.200 -0.392 0.000 2.204 244 E HA -0.157 4.195 4.350 0.004 0.000 0.194 244 E C 2.328 178.767 176.600 -0.269 0.000 0.989 244 E CA 1.344 57.549 56.400 -0.324 0.000 0.824 244 E CB -0.172 29.379 29.700 -0.249 0.000 0.756 244 E HN 0.590 nan 8.360 nan 0.000 0.477 245 I N 0.864 121.282 120.570 -0.254 0.000 2.142 245 I HA -0.271 3.902 4.170 0.004 0.000 0.240 245 I C 2.463 178.480 176.117 -0.167 0.000 1.078 245 I CA 1.012 62.207 61.300 -0.175 0.000 1.343 245 I CB -0.290 37.628 38.000 -0.136 0.000 1.046 245 I HN 0.020 nan 8.210 nan 0.000 0.405 246 I N 0.641 121.103 120.570 -0.180 0.000 2.208 246 I HA -0.334 3.838 4.170 0.004 0.000 0.245 246 I C 2.563 178.553 176.117 -0.213 0.000 1.097 246 I CA 1.534 62.747 61.300 -0.145 0.000 1.363 246 I CB -0.421 37.510 38.000 -0.116 0.000 1.051 246 I HN 0.168 nan 8.210 nan 0.000 0.413 247 K N 0.563 120.701 120.400 -0.435 0.000 2.044 247 K HA -0.189 4.134 4.320 0.004 0.000 0.210 247 K C 2.160 178.602 176.600 -0.265 0.000 1.049 247 K CA 1.720 57.621 56.287 -0.642 0.000 0.927 247 K CB -0.591 31.432 32.500 -0.795 0.000 0.713 247 K HN 0.500 nan 8.250 nan 0.000 0.443 248 G N 0.401 109.082 108.800 -0.198 0.000 2.408 248 G HA2 -0.188 3.774 3.960 0.004 0.000 0.217 248 G HA3 -0.188 3.774 3.960 0.004 0.000 0.217 248 G C 1.546 176.404 174.900 -0.069 0.000 1.150 248 G CA 0.918 45.946 45.100 -0.120 0.000 0.776 248 G HN 0.430 nan 8.290 nan 0.000 0.542 249 G N 0.977 109.739 108.800 -0.064 0.000 2.408 249 G HA2 0.089 4.051 3.960 0.004 0.000 0.217 249 G HA3 0.089 4.051 3.960 0.004 0.000 0.217 249 G C 1.990 176.899 174.900 0.014 0.000 1.150 249 G CA 1.435 46.520 45.100 -0.025 0.000 0.776 249 G HN 0.605 nan 8.290 nan 0.000 0.542 250 A N 0.463 123.309 122.820 0.043 0.000 1.929 250 A HA 0.236 4.559 4.320 0.004 0.000 0.216 250 A C 2.224 179.871 177.584 0.105 0.000 1.176 250 A CA 0.698 52.802 52.037 0.112 0.000 0.628 250 A CB -0.283 18.872 19.000 0.258 0.000 0.816 250 A HN 0.326 nan 8.150 nan 0.000 0.444 251 L N -1.261 120.015 121.223 0.089 0.000 2.610 251 L HA 0.029 4.372 4.340 0.004 0.000 0.232 251 L C 0.523 177.412 176.870 0.032 0.000 1.149 251 L CA 0.168 55.048 54.840 0.066 0.000 0.872 251 L CB -0.302 41.789 42.059 0.053 0.000 0.992 251 L HN 0.407 nan 8.230 nan 0.000 0.447 252 R N -0.026 120.488 120.500 0.024 0.000 3.525 252 R HA -0.195 4.147 4.340 0.004 0.000 0.276 252 R C -0.059 176.244 176.300 0.005 0.000 1.116 252 R CA 0.341 56.451 56.100 0.017 0.000 0.745 252 R CB -2.002 28.313 30.300 0.026 0.000 1.185 252 R HN 0.520 nan 8.270 nan 0.000 0.454 253 Q N 0.476 120.266 119.800 -0.016 0.000 2.352 253 Q HA 0.041 4.384 4.340 0.004 0.000 0.260 253 Q C 1.032 177.008 176.000 -0.040 0.000 0.976 253 Q CA -0.067 55.716 55.803 -0.034 0.000 0.881 253 Q CB 0.728 29.426 28.738 -0.066 0.000 1.235 253 Q HN 0.250 nan 8.270 nan 0.000 0.419 254 E N 1.507 121.686 120.200 -0.034 0.000 2.047 254 E HA -0.113 4.240 4.350 0.004 0.000 0.191 254 E C -0.256 176.301 176.600 -0.071 0.000 0.987 254 E CA 1.017 57.400 56.400 -0.029 0.000 0.799 254 E CB 0.318 30.014 29.700 -0.007 0.000 0.752 254 E HN 0.538 nan 8.360 nan 0.000 0.449 255 E N 0.342 120.458 120.200 -0.140 0.000 2.288 255 E HA 0.443 4.796 4.350 0.004 0.000 0.268 255 E C -1.329 175.003 176.600 -0.447 0.000 0.885 255 E CA -0.535 55.693 56.400 -0.287 0.000 0.767 255 E CB 3.164 32.664 29.700 -0.335 0.000 1.220 255 E HN -0.176 nan 8.360 nan 0.000 0.427 256 V N 2.834 122.479 119.914 -0.447 0.000 2.444 256 V HA 0.310 4.433 4.120 0.004 0.000 0.294 256 V C -1.342 174.536 176.094 -0.360 0.000 1.022 256 V CA -0.711 61.374 62.300 -0.358 0.000 0.850 256 V CB 0.757 32.483 31.823 -0.162 0.000 0.992 256 V HN 0.565 nan 8.190 nan 0.000 0.426 257 Y N 4.681 125.038 120.300 0.095 0.000 2.328 257 Y HA 0.651 5.203 4.550 0.004 0.000 0.337 257 Y C -0.549 175.458 175.900 0.179 0.000 1.008 257 Y CA -0.625 57.554 58.100 0.131 0.000 1.129 257 Y CB 1.504 40.060 38.460 0.159 0.000 1.185 257 Y HN 0.650 nan 8.280 nan 0.000 0.476 258 Y N 2.443 122.849 120.300 0.178 0.000 2.358 258 Y HA 0.203 4.755 4.550 0.004 0.000 0.324 258 Y C -0.867 175.092 175.900 0.097 0.000 1.123 258 Y CA -1.446 56.717 58.100 0.106 0.000 1.067 258 Y CB 1.227 39.713 38.460 0.043 0.000 1.230 258 Y HN 0.747 nan 8.280 nan 0.000 0.429 259 D N 2.498 122.690 120.400 -0.346 0.000 2.472 259 D HA 0.066 4.709 4.640 0.004 0.000 0.237 259 D C 0.744 176.888 176.300 -0.260 0.000 1.141 259 D CA 0.955 54.483 54.000 -0.787 0.000 0.875 259 D CB 1.532 42.048 40.800 -0.474 0.000 1.192 259 D HN 0.592 nan 8.370 nan 0.000 0.450 260 S N 1.477 117.036 115.700 -0.235 0.000 2.380 260 S HA -0.264 4.208 4.470 0.004 0.000 0.229 260 S C 1.961 176.646 174.600 0.141 0.000 1.043 260 S CA 1.382 59.588 58.200 0.011 0.000 1.038 260 S CB -0.571 62.604 63.200 -0.042 0.000 0.872 260 S HN 0.719 nan 8.310 nan 0.000 0.456 261 S N 1.634 117.407 115.700 0.122 0.000 2.528 261 S HA -0.013 4.459 4.470 0.004 0.000 0.244 261 S C 1.546 176.289 174.600 0.238 0.000 0.982 261 S CA 0.558 58.922 58.200 0.274 0.000 0.953 261 S CB -0.755 62.520 63.200 0.124 0.000 0.754 261 S HN 0.480 nan 8.310 nan 0.000 0.529 262 L N -0.182 121.142 121.223 0.169 0.000 2.093 262 L HA -0.011 4.331 4.340 0.004 0.000 0.208 262 L C 2.531 179.363 176.870 -0.063 0.000 1.085 262 L CA 1.606 56.478 54.840 0.054 0.000 0.755 262 L CB -0.873 41.230 42.059 0.072 0.000 0.904 262 L HN 0.722 nan 8.230 nan 0.000 0.435 263 W N 0.885 122.003 121.300 -0.302 0.000 2.313 263 W HA -0.281 4.381 4.660 0.004 0.000 0.293 263 W C 1.993 178.348 176.519 -0.274 0.000 1.216 263 W CA 1.702 58.751 57.345 -0.493 0.000 1.223 263 W CB -0.712 28.669 29.460 -0.133 0.000 1.138 263 W HN -0.125 nan 8.180 nan 0.000 0.535 264 T N 0.762 114.786 114.554 -0.883 0.000 2.732 264 T HA -0.181 4.171 4.350 0.004 0.000 0.261 264 T C 1.623 176.015 174.700 -0.514 0.000 1.040 264 T CA 2.517 63.983 62.100 -1.056 0.000 1.145 264 T CB -0.759 67.537 68.868 -0.953 0.000 0.866 264 T HN 0.230 nan 8.240 nan 0.000 0.427 265 T N 2.305 116.671 114.554 -0.312 0.000 2.720 265 T HA 0.015 4.368 4.350 0.004 0.000 0.268 265 T C 1.929 176.509 174.700 -0.201 0.000 1.037 265 T CA 0.945 62.928 62.100 -0.196 0.000 1.144 265 T CB -0.345 68.462 68.868 -0.102 0.000 0.864 265 T HN 0.191 nan 8.240 nan 0.000 0.444 266 L N -0.140 120.930 121.223 -0.254 0.000 2.049 266 L HA 0.123 4.466 4.340 0.004 0.000 0.203 266 L C 2.174 178.909 176.870 -0.225 0.000 1.074 266 L CA 1.085 55.786 54.840 -0.232 0.000 0.749 266 L CB -0.217 41.646 42.059 -0.328 0.000 0.907 266 L HN 0.220 nan 8.230 nan 0.000 0.439 267 L N -0.981 120.062 121.223 -0.301 0.000 2.529 267 L HA 0.026 4.368 4.340 0.004 0.000 0.223 267 L C 1.545 178.291 176.870 -0.206 0.000 1.113 267 L CA 0.064 54.775 54.840 -0.215 0.000 0.861 267 L CB 0.314 42.259 42.059 -0.189 0.000 1.012 267 L HN 0.250 nan 8.230 nan 0.000 0.461 268 I N -1.640 118.772 120.570 -0.263 0.000 3.814 268 I HA 0.070 4.242 4.170 0.004 0.000 0.264 268 I C 2.764 178.773 176.117 -0.179 0.000 1.145 268 I CA 0.819 61.983 61.300 -0.226 0.000 1.375 268 I CB -1.096 36.718 38.000 -0.309 0.000 1.638 268 I HN -0.002 nan 8.210 nan 0.000 0.432 269 R N 1.948 122.329 120.500 -0.199 0.000 2.107 269 R HA -0.165 4.177 4.340 0.004 0.000 0.223 269 R C 2.179 178.413 176.300 -0.110 0.000 1.138 269 R CA 2.611 58.625 56.100 -0.143 0.000 0.900 269 R CB -2.398 27.817 30.300 -0.141 0.000 0.814 269 R HN 0.539 nan 8.270 nan 0.000 0.437 270 N N 2.336 120.971 118.700 -0.107 0.000 2.096 270 N HA -0.101 4.641 4.740 0.004 0.000 0.195 270 N C 0.088 175.556 175.510 -0.071 0.000 1.017 270 N CA 1.629 54.629 53.050 -0.084 0.000 0.870 270 N CB -1.873 36.565 38.487 -0.082 0.000 1.024 270 N HN 0.796 nan 8.380 nan 0.000 0.434 271 P HA 0.000 nan 4.420 nan 0.000 0.216 271 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 271 P CB 0.000 31.663 31.700 -0.062 0.000 0.726