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 2a8r_1_A DATA FIRST_RESID 20 DATA SEQUENCE NISREESLQL EGYKHACHAL LHAPSQAKLF DRVPIRRVLL MMMRFDGRLG DATA SEQUENCE FPGGFVDTRD ISLEEGLKRE LEEELGPALA TVEVTEDDYR SSQVREHPQK DATA SEQUENCE XVTHFYIKEL KLEEIERIEA EAVNAKDHGL EVMGLIRVPL YTLRDRVGGL DATA SEQUENCE PAFLXNNFIG NSKSQLLYAL RSLKLLREDQ IQEVLKASHR 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 20 N HA 0.000 nan 4.740 nan 0.000 0.220 20 N C 0.000 175.514 175.510 0.007 0.000 1.280 20 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 20 N CB 0.000 38.490 38.487 0.004 0.000 1.341 21 I N -2.914 117.673 120.570 0.028 0.000 2.498 21 I HA 0.905 5.076 4.170 0.001 0.000 0.315 21 I C -0.138 176.028 176.117 0.081 0.000 2.278 21 I CA 0.349 61.681 61.300 0.053 0.000 0.983 21 I CB 0.312 38.348 38.000 0.060 0.000 1.640 21 I HN 2.240 nan 8.210 nan 0.000 0.590 22 S N -1.464 114.302 115.700 0.111 0.000 2.550 22 S HA 0.633 5.104 4.470 0.001 0.000 0.270 22 S C 0.494 175.182 174.600 0.148 0.000 1.145 22 S CA 0.362 58.636 58.200 0.123 0.000 0.852 22 S CB 1.967 65.214 63.200 0.079 0.000 1.119 22 S HN 1.359 nan 8.310 nan 0.000 0.465 23 R N 1.477 122.045 120.500 0.114 0.000 2.064 23 R HA 0.080 4.421 4.340 0.001 0.000 0.228 23 R C 1.834 178.122 176.300 -0.021 0.000 1.144 23 R CA 1.755 57.855 56.100 -0.000 0.000 0.932 23 R CB -0.480 29.631 30.300 -0.314 0.000 0.833 23 R HN 0.806 nan 8.270 nan 0.000 0.429 24 E N -0.239 119.940 120.200 -0.036 0.000 2.208 24 E HA -0.178 4.173 4.350 0.001 0.000 0.193 24 E C 1.952 178.563 176.600 0.018 0.000 0.988 24 E CA 1.371 57.756 56.400 -0.025 0.000 0.828 24 E CB 0.221 29.903 29.700 -0.032 0.000 0.763 24 E HN 0.588 nan 8.360 nan 0.000 0.478 25 E N 0.419 120.643 120.200 0.041 0.000 2.106 25 E HA -0.144 4.206 4.350 0.001 0.000 0.192 25 E C 1.963 178.616 176.600 0.088 0.000 0.984 25 E CA 1.547 57.980 56.400 0.056 0.000 0.806 25 E CB -0.967 28.766 29.700 0.055 0.000 0.750 25 E HN 0.432 nan 8.360 nan 0.000 0.458 26 S N 0.072 115.852 115.700 0.134 0.000 2.362 26 S HA 0.298 4.768 4.470 0.001 0.000 0.221 26 S C 2.527 177.302 174.600 0.292 0.000 1.032 26 S CA 2.183 60.518 58.200 0.225 0.000 0.973 26 S CB -0.733 62.673 63.200 0.344 0.000 0.849 26 S HN 1.237 nan 8.310 nan 0.000 0.465 27 L N 0.167 121.500 121.223 0.183 0.000 2.362 27 L HA 0.342 4.682 4.340 0.001 0.000 0.219 27 L C 1.826 178.735 176.870 0.066 0.000 1.134 27 L CA 2.069 56.941 54.840 0.053 0.000 0.807 27 L CB -1.427 40.577 42.059 -0.092 0.000 0.927 27 L HN 0.665 nan 8.230 nan 0.000 0.447 28 Q N -0.215 119.638 119.800 0.088 0.000 2.773 28 Q HA 0.618 4.959 4.340 0.001 0.000 0.373 28 Q C 0.363 176.416 176.000 0.089 0.000 0.940 28 Q CA 0.444 56.291 55.803 0.074 0.000 1.015 28 Q CB 0.555 29.314 28.738 0.036 0.000 1.349 28 Q HN 0.609 nan 8.270 nan 0.000 0.413 29 L N 0.236 121.537 121.223 0.130 0.000 2.350 29 L HA 0.854 5.194 4.340 0.001 0.000 0.209 29 L C 0.724 177.637 176.870 0.071 0.000 1.215 29 L CA 1.224 56.121 54.840 0.095 0.000 2.667 29 L CB -1.086 41.030 42.059 0.096 0.000 2.466 29 L HN 0.531 nan 8.230 nan 0.000 1.095 30 E N -2.094 118.146 120.200 0.066 0.000 3.064 30 E HA 0.559 4.909 4.350 0.001 0.000 0.362 30 E C 0.857 177.482 176.600 0.041 0.000 1.042 30 E CA 0.821 57.250 56.400 0.049 0.000 0.686 30 E CB -0.280 29.441 29.700 0.035 0.000 1.368 30 E HN 2.652 nan 8.360 nan 0.000 0.437 31 G N -0.924 107.904 108.800 0.048 0.000 2.336 31 G HA2 0.139 4.099 3.960 0.001 0.000 0.233 31 G HA3 0.139 4.099 3.960 0.001 0.000 0.233 31 G C 1.318 176.239 174.900 0.035 0.000 1.053 31 G CA 0.923 46.044 45.100 0.036 0.000 0.625 31 G HN 2.273 nan 8.290 nan 0.000 0.511 32 Y N 1.167 121.483 120.300 0.027 0.000 2.712 32 Y HA 0.578 5.128 4.550 0.001 0.000 0.333 32 Y C 0.837 176.731 175.900 -0.009 0.000 1.225 32 Y CA 0.908 58.998 58.100 -0.016 0.000 1.499 32 Y CB -0.462 37.955 38.460 -0.070 0.000 1.288 32 Y HN 1.482 nan 8.280 nan 0.000 0.575 33 K N 3.351 123.753 120.400 0.003 0.000 2.174 33 K HA 0.489 4.809 4.320 0.001 0.000 0.275 33 K C -0.500 176.139 176.600 0.065 0.000 1.015 33 K CA -0.326 56.022 56.287 0.101 0.000 0.933 33 K CB 0.265 32.853 32.500 0.147 0.000 1.025 33 K HN 0.985 nan 8.250 nan 0.000 0.463 34 H N -0.037 119.177 119.070 0.240 0.000 2.469 34 H HA 0.686 5.242 4.556 0.001 0.000 0.342 34 H C -0.705 174.739 175.328 0.193 0.000 1.115 34 H CA -0.291 55.878 56.048 0.200 0.000 1.204 34 H CB 1.973 31.875 29.762 0.232 0.000 1.492 34 H HN 0.876 nan 8.280 nan 0.000 0.499 35 A N 2.291 125.207 122.820 0.161 0.000 2.435 35 A HA 0.572 4.893 4.320 0.001 0.000 0.304 35 A C -0.905 176.701 177.584 0.037 0.000 1.064 35 A CA -0.477 51.536 52.037 -0.041 0.000 0.727 35 A CB 1.141 19.974 19.000 -0.277 0.000 1.284 35 A HN 0.716 nan 8.150 nan 0.000 0.415 36 C N 1.033 120.242 119.300 -0.150 0.000 2.441 36 C HA 0.819 5.279 4.460 0.001 0.000 0.318 36 C C -0.398 174.369 174.990 -0.372 0.000 1.222 36 C CA -0.275 58.712 59.018 -0.053 0.000 1.474 36 C CB 0.268 27.986 27.740 -0.038 0.000 2.125 36 C HN 0.996 nan 8.230 nan 0.000 0.479 37 H N 0.434 119.628 119.070 0.207 0.000 2.821 37 H HA 0.766 5.322 4.556 0.001 0.000 0.373 37 H C -0.332 175.126 175.328 0.216 0.000 1.165 37 H CA -0.181 55.999 56.048 0.219 0.000 1.154 37 H CB 1.582 31.523 29.762 0.299 0.000 1.765 37 H HN 0.853 nan 8.280 nan 0.000 0.549 38 A N 1.770 124.752 122.820 0.270 0.000 2.393 38 A HA 0.531 4.852 4.320 0.001 0.000 0.306 38 A C -1.610 176.024 177.584 0.084 0.000 1.050 38 A CA -0.651 51.419 52.037 0.056 0.000 0.724 38 A CB 1.113 20.123 19.000 0.016 0.000 1.248 38 A HN 0.506 nan 8.150 nan 0.000 0.424 39 L N 3.269 124.390 121.223 -0.171 0.000 2.257 39 L HA 0.597 4.937 4.340 0.001 0.000 0.290 39 L C -1.007 175.944 176.870 0.136 0.000 1.044 39 L CA -0.103 54.773 54.840 0.060 0.000 0.810 39 L CB 0.179 42.218 42.059 -0.034 0.000 1.193 39 L HN 0.565 nan 8.230 nan 0.000 0.425 40 L N 6.346 127.691 121.223 0.203 0.000 2.295 40 L HA 0.591 4.931 4.340 0.001 0.000 0.285 40 L C -0.631 176.362 176.870 0.205 0.000 1.035 40 L CA -0.728 54.199 54.840 0.144 0.000 0.806 40 L CB 1.183 43.298 42.059 0.094 0.000 1.214 40 L HN 0.830 nan 8.230 nan 0.000 0.426 41 H N 1.413 120.512 119.070 0.048 0.000 3.008 41 H HA 0.918 5.475 4.556 0.001 0.000 0.354 41 H C -1.445 173.899 175.328 0.028 0.000 1.252 41 H CA -0.956 55.119 56.048 0.045 0.000 1.117 41 H CB 1.921 31.712 29.762 0.047 0.000 1.857 41 H HN 0.688 nan 8.280 nan 0.000 0.547 42 A N 1.702 124.563 122.820 0.069 0.000 2.574 42 A HA 0.568 4.889 4.320 0.001 0.000 0.297 42 A C -3.097 174.531 177.584 0.072 0.000 1.062 42 A CA -1.846 50.196 52.037 0.008 0.000 0.686 42 A CB 1.328 20.320 19.000 -0.013 0.000 1.285 42 A HN 0.631 nan 8.150 nan 0.000 0.403 43 P HA 0.309 nan 4.420 nan 0.000 0.272 43 P C -0.269 177.052 177.300 0.034 0.000 1.223 43 P CA 0.157 63.289 63.100 0.053 0.000 0.784 43 P CB 1.369 33.091 31.700 0.037 0.000 0.923 44 S N 0.988 116.706 115.700 0.031 0.000 2.614 44 S HA 0.192 4.662 4.470 0.001 0.000 0.275 44 S C 0.512 175.118 174.600 0.011 0.000 1.161 44 S CA -0.582 57.629 58.200 0.019 0.000 0.969 44 S CB 0.980 64.192 63.200 0.022 0.000 1.059 44 S HN 0.213 nan 8.310 nan 0.000 0.482 45 Q N 2.082 121.885 119.800 0.004 0.000 2.451 45 Q HA 0.305 4.645 4.340 0.001 0.000 0.206 45 Q C 0.981 176.975 176.000 -0.011 0.000 0.947 45 Q CA 0.478 56.280 55.803 -0.002 0.000 0.937 45 Q CB -0.457 28.280 28.738 -0.002 0.000 1.025 45 Q HN 0.761 nan 8.270 nan 0.000 0.511 46 A N 1.337 124.148 122.820 -0.015 0.000 2.483 46 A HA 0.461 4.782 4.320 0.001 0.000 0.238 46 A C 0.272 177.824 177.584 -0.053 0.000 1.070 46 A CA 0.408 52.426 52.037 -0.031 0.000 0.770 46 A CB 0.035 19.017 19.000 -0.031 0.000 1.008 46 A HN 0.239 nan 8.150 nan 0.000 0.497 47 K N 1.594 121.950 120.400 -0.073 0.000 2.324 47 K HA 0.608 4.928 4.320 0.001 0.000 0.253 47 K C 0.292 176.786 176.600 -0.177 0.000 0.932 47 K CA -0.309 55.911 56.287 -0.112 0.000 0.799 47 K CB 1.171 33.627 32.500 -0.073 0.000 1.154 47 K HN 0.961 nan 8.250 nan 0.000 0.425 48 L N 1.122 122.159 121.223 -0.310 0.000 1.899 48 L HA 0.223 4.563 4.340 0.001 0.000 0.223 48 L C 1.095 177.682 176.870 -0.472 0.000 1.088 48 L CA 1.951 56.473 54.840 -0.530 0.000 0.788 48 L CB -0.567 40.973 42.059 -0.864 0.000 0.889 48 L HN 0.771 nan 8.230 nan 0.000 0.431 49 F N 0.856 120.738 119.950 -0.113 0.000 2.894 49 F HA 0.181 4.708 4.527 -0.000 0.000 0.310 49 F C 0.562 176.329 175.800 -0.056 0.000 1.204 49 F CA -0.401 57.557 58.000 -0.070 0.000 1.290 49 F CB -0.629 38.333 39.000 -0.063 0.000 1.317 49 F HN 0.266 nan 8.300 nan 0.000 0.545 50 D N 0.207 120.635 120.400 0.046 0.000 2.931 50 D HA -0.254 4.387 4.640 0.001 0.000 0.228 50 D C 1.318 177.627 176.300 0.015 0.000 1.180 50 D CA 0.942 54.953 54.000 0.018 0.000 0.784 50 D CB -0.452 40.366 40.800 0.031 0.000 1.093 50 D HN 0.525 nan 8.370 nan 0.000 0.421 51 R N -1.059 119.446 120.500 0.007 0.000 2.789 51 R HA 0.161 4.502 4.340 0.001 0.000 0.166 51 R C 0.325 176.600 176.300 -0.041 0.000 0.957 51 R CA 0.004 56.108 56.100 0.007 0.000 1.084 51 R CB 0.716 31.050 30.300 0.056 0.000 1.312 51 R HN -0.071 nan 8.270 nan 0.000 0.546 52 V N 4.678 124.529 119.914 -0.106 0.000 2.389 52 V HA 0.234 4.354 4.120 0.001 0.000 0.264 52 V C -2.348 173.620 176.094 -0.210 0.000 1.049 52 V CA -1.653 60.538 62.300 -0.182 0.000 0.932 52 V CB 0.894 32.504 31.823 -0.355 0.000 1.011 52 V HN 0.105 nan 8.190 nan 0.000 0.475 53 P HA 0.193 nan 4.420 nan 0.000 0.271 53 P C 0.973 178.261 177.300 -0.021 0.000 1.220 53 P CA -0.243 62.822 63.100 -0.058 0.000 0.768 53 P CB 0.646 32.339 31.700 -0.012 0.000 0.848 54 I N 2.830 123.392 120.570 -0.014 0.000 2.361 54 I HA -0.194 3.977 4.170 0.001 0.000 0.251 54 I C 1.822 177.990 176.117 0.085 0.000 1.133 54 I CA 1.245 62.591 61.300 0.077 0.000 1.413 54 I CB -1.085 36.934 38.000 0.033 0.000 1.073 54 I HN 0.625 nan 8.210 nan 0.000 0.424 55 R N -0.434 120.094 120.500 0.047 0.000 1.247 55 R HA -0.264 4.076 4.340 0.001 0.000 0.031 55 R C 1.087 177.413 176.300 0.043 0.000 0.958 55 R CA 2.158 58.282 56.100 0.040 0.000 1.979 55 R CB -1.048 29.277 30.300 0.042 0.000 0.185 55 R HN 0.317 nan 8.270 nan 0.000 0.728 56 R N 0.509 121.039 120.500 0.049 0.000 2.643 56 R HA 0.473 4.814 4.340 0.001 0.000 0.269 56 R C -1.596 174.739 176.300 0.059 0.000 1.037 56 R CA -0.506 55.632 56.100 0.063 0.000 0.894 56 R CB 2.466 32.806 30.300 0.066 0.000 1.238 56 R HN -0.003 nan 8.270 nan 0.000 0.459 57 V N 5.563 125.523 119.914 0.077 0.000 2.370 57 V HA 0.423 4.544 4.120 0.001 0.000 0.279 57 V C -0.282 175.877 176.094 0.108 0.000 1.029 57 V CA -0.528 61.812 62.300 0.067 0.000 0.870 57 V CB 1.297 33.153 31.823 0.055 0.000 0.984 57 V HN 0.518 nan 8.190 nan 0.000 0.451 58 L N 6.078 127.352 121.223 0.085 0.000 2.356 58 L HA 0.566 4.907 4.340 0.001 0.000 0.277 58 L C -0.555 176.397 176.870 0.136 0.000 0.996 58 L CA -0.548 54.377 54.840 0.142 0.000 0.822 58 L CB 1.967 44.099 42.059 0.122 0.000 1.256 58 L HN 0.405 nan 8.230 nan 0.000 0.413 59 L N 4.176 125.513 121.223 0.190 0.000 2.305 59 L HA 0.504 4.845 4.340 0.001 0.000 0.281 59 L C 0.060 177.058 176.870 0.214 0.000 1.085 59 L CA 0.142 55.084 54.840 0.170 0.000 0.813 59 L CB 1.373 43.527 42.059 0.158 0.000 1.157 59 L HN 0.664 nan 8.230 nan 0.000 0.436 60 M N 3.859 123.527 119.600 0.113 0.000 2.812 60 M HA 0.665 5.145 4.480 0.001 0.000 0.285 60 M C -0.775 175.543 176.300 0.031 0.000 1.216 60 M CA -0.774 54.535 55.300 0.016 0.000 0.749 60 M CB 2.618 35.165 32.600 -0.089 0.000 1.756 60 M HN 0.554 nan 8.290 nan 0.000 0.439 61 M N 0.512 120.099 119.600 -0.023 0.000 2.520 61 M HA 0.589 5.069 4.480 0.001 0.000 0.280 61 M C -1.429 174.832 176.300 -0.066 0.000 1.232 61 M CA -0.912 54.385 55.300 -0.005 0.000 0.892 61 M CB 2.203 34.825 32.600 0.038 0.000 1.728 61 M HN 0.563 nan 8.290 nan 0.000 0.475 62 M N 2.665 122.233 119.600 -0.054 0.000 2.146 62 M HA 0.449 4.929 4.480 0.001 0.000 0.352 62 M C -0.768 175.488 176.300 -0.074 0.000 1.343 62 M CA 0.449 55.691 55.300 -0.097 0.000 1.115 62 M CB 0.441 32.993 32.600 -0.080 0.000 1.657 62 M HN 0.738 nan 8.290 nan 0.000 0.471 63 R N 3.693 124.111 120.500 -0.136 0.000 2.546 63 R HA 0.342 4.682 4.340 0.001 0.000 0.266 63 R C 0.854 177.046 176.300 -0.181 0.000 1.086 63 R CA -0.252 55.761 56.100 -0.145 0.000 1.160 63 R CB 0.243 30.356 30.300 -0.311 0.000 1.138 63 R HN 0.833 nan 8.270 nan 0.000 0.567 64 F N 0.298 120.233 119.950 -0.025 0.000 2.250 64 F HA -0.162 4.366 4.527 0.000 0.000 0.301 64 F C 1.234 177.019 175.800 -0.025 0.000 1.077 64 F CA 1.082 59.068 58.000 -0.024 0.000 1.348 64 F CB -0.397 38.598 39.000 -0.008 0.000 1.040 64 F HN 0.507 nan 8.300 nan 0.000 0.509 65 D N -0.659 119.144 120.400 -0.995 0.000 2.340 65 D HA 0.182 4.823 4.640 0.001 0.000 0.220 65 D C 1.889 177.995 176.300 -0.323 0.000 1.039 65 D CA 0.566 54.201 54.000 -0.608 0.000 0.866 65 D CB -0.164 40.153 40.800 -0.804 0.000 0.913 65 D HN 0.514 nan 8.370 nan 0.000 0.523 66 G N 0.112 108.744 108.800 -0.280 0.000 2.175 66 G HA2 -0.280 3.680 3.960 0.001 0.000 0.244 66 G HA3 -0.280 3.680 3.960 0.001 0.000 0.244 66 G C 0.258 175.018 174.900 -0.233 0.000 0.982 66 G CA -0.069 44.911 45.100 -0.200 0.000 0.641 66 G HN 0.474 nan 8.290 nan 0.000 0.527 67 R N -0.513 119.817 120.500 -0.282 0.000 2.758 67 R HA 0.744 5.085 4.340 0.001 0.000 0.265 67 R C 0.322 176.427 176.300 -0.326 0.000 1.016 67 R CA -0.890 55.029 56.100 -0.302 0.000 1.040 67 R CB 1.125 31.268 30.300 -0.261 0.000 1.152 67 R HN 0.167 nan 8.270 nan 0.000 0.503 68 L N 0.644 121.601 121.223 -0.443 0.000 2.350 68 L HA 0.561 4.902 4.340 0.001 0.000 0.275 68 L C 0.689 177.391 176.870 -0.279 0.000 1.099 68 L CA -0.176 54.404 54.840 -0.434 0.000 0.808 68 L CB 1.358 42.946 42.059 -0.786 0.000 1.149 68 L HN 0.821 nan 8.230 nan 0.000 0.442 69 G N 1.276 109.934 108.800 -0.235 0.000 2.645 69 G HA2 0.559 4.520 3.960 0.001 0.000 0.292 69 G HA3 0.559 4.520 3.960 0.001 0.000 0.292 69 G C -1.612 173.104 174.900 -0.307 0.000 1.415 69 G CA -0.636 44.319 45.100 -0.242 0.000 0.785 69 G HN 0.231 nan 8.290 nan 0.000 0.483 70 F N 1.324 121.296 119.950 0.037 0.000 2.377 70 F HA 0.494 5.022 4.527 0.000 0.000 0.328 70 F C -1.342 174.571 175.800 0.188 0.000 1.094 70 F CA -1.684 56.406 58.000 0.151 0.000 1.093 70 F CB 1.517 40.678 39.000 0.268 0.000 1.214 70 F HN 0.136 nan 8.300 nan 0.000 0.518 71 P HA 0.408 nan 4.420 nan 0.000 0.272 71 P C -0.024 177.499 177.300 0.372 0.000 1.230 71 P CA 0.106 63.394 63.100 0.314 0.000 0.788 71 P CB 1.134 32.963 31.700 0.216 0.000 0.949 72 G N -0.999 107.949 108.800 0.246 0.000 2.315 72 G HA2 0.459 4.419 3.960 0.001 0.000 0.296 72 G HA3 0.459 4.419 3.960 0.001 0.000 0.296 72 G C -0.723 174.137 174.900 -0.067 0.000 1.289 72 G CA 0.110 45.221 45.100 0.018 0.000 0.996 72 G HN 0.891 nan 8.290 nan 0.000 0.487 73 G N -2.035 106.555 108.800 -0.350 0.000 2.335 73 G HA2 0.590 4.551 3.960 0.001 0.000 0.291 73 G HA3 0.590 4.551 3.960 0.001 0.000 0.291 73 G C -1.118 173.632 174.900 -0.249 0.000 1.261 73 G CA -0.306 44.651 45.100 -0.240 0.000 0.871 73 G HN 1.058 nan 8.290 nan 0.000 0.491 74 F N 0.222 120.185 119.950 0.021 0.000 2.471 74 F HA 0.535 5.063 4.527 0.001 0.000 0.353 74 F C 1.075 176.898 175.800 0.038 0.000 1.113 74 F CA 0.770 58.798 58.000 0.047 0.000 1.262 74 F CB 1.204 40.241 39.000 0.062 0.000 1.146 74 F HN 0.597 nan 8.300 nan 0.000 0.578 75 V N 0.517 120.589 119.914 0.263 0.000 2.524 75 V HA 0.513 4.633 4.120 0.001 0.000 0.297 75 V C -0.531 175.664 176.094 0.168 0.000 1.035 75 V CA -0.709 61.687 62.300 0.162 0.000 0.867 75 V CB 0.888 32.769 31.823 0.097 0.000 1.004 75 V HN 0.836 nan 8.190 nan 0.000 0.426 76 D N 2.948 123.418 120.400 0.117 0.000 2.412 76 D HA 0.359 4.999 4.640 0.001 0.000 0.257 76 D C 1.160 177.495 176.300 0.057 0.000 1.217 76 D CA 0.523 54.578 54.000 0.092 0.000 0.897 76 D CB 0.552 41.385 40.800 0.055 0.000 1.132 76 D HN 0.918 nan 8.370 nan 0.000 0.493 77 T N 1.047 115.637 114.554 0.059 0.000 2.759 77 T HA -0.079 4.272 4.350 0.001 0.000 0.269 77 T C 2.753 177.438 174.700 -0.025 0.000 1.042 77 T CA 1.940 64.022 62.100 -0.030 0.000 1.140 77 T CB -0.120 68.710 68.868 -0.064 0.000 0.864 77 T HN 0.707 nan 8.240 nan 0.000 0.455 78 R N 1.293 121.796 120.500 0.005 0.000 2.276 78 R HA 0.276 4.617 4.340 0.001 0.000 0.203 78 R C 1.205 177.504 176.300 -0.002 0.000 1.017 78 R CA 1.347 57.447 56.100 0.000 0.000 1.010 78 R CB -1.317 28.989 30.300 0.010 0.000 0.900 78 R HN 0.701 nan 8.270 nan 0.000 0.469 79 D N -0.201 120.201 120.400 0.004 0.000 2.493 79 D HA 0.692 5.333 4.640 0.001 0.000 0.235 79 D C 0.538 176.837 176.300 -0.002 0.000 1.117 79 D CA 0.240 54.242 54.000 0.003 0.000 0.930 79 D CB -1.336 39.471 40.800 0.011 0.000 1.010 79 D HN 1.744 nan 8.370 nan 0.000 0.514 80 I N -0.301 120.263 120.570 -0.010 0.000 9.046 80 I HA 0.144 4.314 4.170 0.001 0.000 0.126 80 I C 1.071 177.172 176.117 -0.027 0.000 1.867 80 I CA -0.477 60.814 61.300 -0.016 0.000 2.038 80 I CB -1.763 36.230 38.000 -0.012 0.000 3.945 80 I HN 1.598 nan 8.210 nan 0.000 0.169 81 S N 3.021 118.701 115.700 -0.033 0.000 2.576 81 S HA 0.811 5.281 4.470 0.001 0.000 0.272 81 S C 1.911 176.482 174.600 -0.048 0.000 1.352 81 S CA 0.778 58.950 58.200 -0.047 0.000 1.021 81 S CB 0.980 64.155 63.200 -0.042 0.000 0.887 81 S HN 2.666 nan 8.310 nan 0.000 0.542 82 L N 0.279 121.463 121.223 -0.065 0.000 2.129 82 L HA -0.091 4.249 4.340 0.001 0.000 0.212 82 L C 2.659 179.504 176.870 -0.043 0.000 1.087 82 L CA 2.720 57.532 54.840 -0.047 0.000 0.757 82 L CB -2.254 39.756 42.059 -0.082 0.000 0.896 82 L HN 0.909 nan 8.230 nan 0.000 0.434 83 E N 0.084 120.265 120.200 -0.031 0.000 2.107 83 E HA 0.056 4.406 4.350 0.001 0.000 0.191 83 E C 2.416 178.965 176.600 -0.084 0.000 0.982 83 E CA 1.441 57.798 56.400 -0.072 0.000 0.809 83 E CB -0.395 29.303 29.700 -0.004 0.000 0.756 83 E HN 0.827 nan 8.360 nan 0.000 0.459 84 E N 0.561 120.730 120.200 -0.052 0.000 2.208 84 E HA 0.017 4.368 4.350 0.001 0.000 0.193 84 E C 2.133 178.710 176.600 -0.039 0.000 0.988 84 E CA 1.095 57.471 56.400 -0.040 0.000 0.828 84 E CB -1.077 28.608 29.700 -0.026 0.000 0.763 84 E HN 0.333 nan 8.360 nan 0.000 0.478 85 G N 0.362 109.136 108.800 -0.042 0.000 2.404 85 G HA2 -0.007 3.954 3.960 0.001 0.000 0.214 85 G HA3 -0.007 3.954 3.960 0.001 0.000 0.214 85 G C 1.716 176.581 174.900 -0.057 0.000 1.189 85 G CA 1.066 46.150 45.100 -0.028 0.000 0.789 85 G HN 0.459 nan 8.290 nan 0.000 0.533 86 L N 1.739 122.891 121.223 -0.119 0.000 1.970 86 L HA 0.022 4.363 4.340 0.001 0.000 0.212 86 L C 3.244 180.043 176.870 -0.119 0.000 1.071 86 L CA 3.318 58.052 54.840 -0.176 0.000 0.751 86 L CB -1.065 40.767 42.059 -0.379 0.000 0.889 86 L HN 0.307 nan 8.230 nan 0.000 0.432 87 K N 0.093 120.428 120.400 -0.109 0.000 2.089 87 K HA -0.276 4.044 4.320 0.001 0.000 0.210 87 K C 2.352 178.932 176.600 -0.034 0.000 1.048 87 K CA 2.189 58.438 56.287 -0.064 0.000 0.926 87 K CB -1.190 31.279 32.500 -0.052 0.000 0.714 87 K HN 0.648 nan 8.250 nan 0.000 0.448 88 R N 0.270 120.753 120.500 -0.028 0.000 2.070 88 R HA -0.151 4.190 4.340 0.001 0.000 0.232 88 R C 2.163 178.464 176.300 0.002 0.000 1.138 88 R CA 1.797 57.892 56.100 -0.008 0.000 0.936 88 R CB -0.197 30.101 30.300 -0.003 0.000 0.839 88 R HN 0.518 nan 8.270 nan 0.000 0.429 89 E N 0.734 120.933 120.200 -0.003 0.000 2.265 89 E HA -0.167 4.184 4.350 0.001 0.000 0.196 89 E C 2.077 178.694 176.600 0.027 0.000 0.996 89 E CA 0.867 57.276 56.400 0.015 0.000 0.832 89 E CB -0.044 29.656 29.700 -0.000 0.000 0.756 89 E HN 0.481 nan 8.360 nan 0.000 0.491 90 L N 0.445 121.674 121.223 0.010 0.000 2.044 90 L HA -0.132 4.209 4.340 0.001 0.000 0.205 90 L C 2.619 179.508 176.870 0.032 0.000 1.075 90 L CA 1.118 55.973 54.840 0.025 0.000 0.747 90 L CB -0.333 41.728 42.059 0.003 0.000 0.903 90 L HN 0.108 nan 8.230 nan 0.000 0.435 91 E N 0.204 120.416 120.200 0.019 0.000 2.150 91 E HA -0.260 4.090 4.350 0.001 0.000 0.193 91 E C 1.986 178.605 176.600 0.032 0.000 0.985 91 E CA 1.002 57.415 56.400 0.021 0.000 0.814 91 E CB 0.197 29.904 29.700 0.012 0.000 0.752 91 E HN 0.430 nan 8.360 nan 0.000 0.466 92 E N -0.032 120.190 120.200 0.035 0.000 2.107 92 E HA -0.164 4.186 4.350 0.001 0.000 0.191 92 E C 1.646 178.282 176.600 0.061 0.000 0.982 92 E CA 1.051 57.477 56.400 0.043 0.000 0.809 92 E CB 0.246 29.971 29.700 0.042 0.000 0.756 92 E HN 0.277 nan 8.360 nan 0.000 0.459 93 E N -0.546 119.696 120.200 0.071 0.000 2.201 93 E HA 0.047 4.397 4.350 0.001 0.000 0.193 93 E C 1.973 178.630 176.600 0.095 0.000 0.957 93 E CA 0.193 56.649 56.400 0.094 0.000 0.858 93 E CB 0.379 30.146 29.700 0.112 0.000 0.816 93 E HN 0.213 nan 8.360 nan 0.000 0.475 94 L N -0.332 120.938 121.223 0.079 0.000 2.354 94 L HA 0.258 4.599 4.340 0.001 0.000 0.212 94 L C 1.078 177.978 176.870 0.051 0.000 1.091 94 L CA 0.430 55.313 54.840 0.071 0.000 0.828 94 L CB 0.259 42.358 42.059 0.067 0.000 0.973 94 L HN 0.188 nan 8.230 nan 0.000 0.461 95 G N -0.262 108.563 108.800 0.043 0.000 2.373 95 G HA2 -0.133 3.828 3.960 0.001 0.000 0.634 95 G HA3 -0.133 3.828 3.960 0.001 0.000 0.634 95 G C -2.487 172.425 174.900 0.019 0.000 1.267 95 G CA -0.247 44.871 45.100 0.029 0.000 1.008 95 G HN -0.162 nan 8.290 nan 0.000 0.497 96 P HA -0.014 nan 4.420 nan 0.000 0.216 96 P C 2.187 179.490 177.300 0.006 0.000 1.153 96 P CA 2.818 65.923 63.100 0.008 0.000 0.848 96 P CB -0.327 31.376 31.700 0.005 0.000 0.787 97 A N 0.973 123.796 122.820 0.005 0.000 1.954 97 A HA -0.224 4.096 4.320 0.001 0.000 0.222 97 A C 2.322 179.909 177.584 0.004 0.000 1.199 97 A CA 1.894 53.933 52.037 0.004 0.000 0.657 97 A CB -1.704 17.298 19.000 0.005 0.000 0.823 97 A HN 0.117 nan 8.150 nan 0.000 0.463 98 L N -1.208 120.020 121.223 0.007 0.000 2.191 98 L HA -0.204 4.137 4.340 0.001 0.000 0.212 98 L C 3.044 179.914 176.870 -0.000 0.000 1.103 98 L CA 1.683 56.526 54.840 0.005 0.000 0.769 98 L CB -1.743 40.322 42.059 0.010 0.000 0.908 98 L HN 0.530 nan 8.230 nan 0.000 0.438 99 A N 0.446 123.267 122.820 0.000 0.000 1.971 99 A HA -0.292 4.029 4.320 0.001 0.000 0.222 99 A C 2.263 179.845 177.584 -0.004 0.000 1.182 99 A CA 2.696 54.732 52.037 -0.002 0.000 0.649 99 A CB -0.873 18.126 19.000 -0.001 0.000 0.818 99 A HN 0.571 nan 8.150 nan 0.000 0.458 100 T N -3.494 111.058 114.554 -0.004 0.000 3.081 100 T HA 0.462 4.813 4.350 0.001 0.000 0.255 100 T C 0.759 175.455 174.700 -0.006 0.000 1.113 100 T CA 0.423 62.520 62.100 -0.005 0.000 1.082 100 T CB -1.114 67.751 68.868 -0.004 0.000 0.939 100 T HN 0.865 nan 8.240 nan 0.000 0.506 101 V N 1.948 121.858 119.914 -0.007 0.000 2.715 101 V HA 0.515 4.635 4.120 0.001 0.000 0.299 101 V C 0.005 176.093 176.094 -0.011 0.000 1.054 101 V CA -0.732 61.562 62.300 -0.009 0.000 1.077 101 V CB 0.147 31.965 31.823 -0.008 0.000 0.972 101 V HN 0.423 nan 8.190 nan 0.000 0.484 102 E N 4.559 124.754 120.200 -0.009 0.000 2.376 102 E HA 0.511 4.862 4.350 0.001 0.000 0.236 102 E C -0.826 175.774 176.600 0.001 0.000 0.962 102 E CA -0.519 55.878 56.400 -0.006 0.000 0.768 102 E CB 1.208 30.906 29.700 -0.002 0.000 1.236 102 E HN 0.350 nan 8.360 nan 0.000 0.431 103 V N 2.834 122.743 119.914 -0.007 0.000 2.267 103 V HA 0.393 4.513 4.120 0.001 0.000 0.254 103 V C 0.978 177.098 176.094 0.043 0.000 1.144 103 V CA 0.242 62.546 62.300 0.006 0.000 0.992 103 V CB -0.519 31.268 31.823 -0.061 0.000 1.199 103 V HN 0.830 nan 8.190 nan 0.000 0.493 104 T N 2.203 116.802 114.554 0.075 0.000 2.729 104 T HA 0.507 4.857 4.350 0.001 0.000 0.298 104 T C 1.529 176.320 174.700 0.151 0.000 1.013 104 T CA 0.371 62.519 62.100 0.080 0.000 0.957 104 T CB 0.324 69.222 68.868 0.049 0.000 1.130 104 T HN 0.639 nan 8.240 nan 0.000 0.526 105 E N -0.491 119.768 120.200 0.099 0.000 2.153 105 E HA 0.049 4.400 4.350 0.001 0.000 0.194 105 E C 1.985 178.633 176.600 0.079 0.000 0.988 105 E CA 1.859 58.311 56.400 0.086 0.000 0.811 105 E CB -1.768 27.940 29.700 0.014 0.000 0.746 105 E HN 0.901 nan 8.360 nan 0.000 0.466 106 D N 0.867 121.307 120.400 0.066 0.000 2.348 106 D HA -0.083 4.557 4.640 0.001 0.000 0.216 106 D C 1.465 177.798 176.300 0.055 0.000 0.970 106 D CA 0.865 54.896 54.000 0.051 0.000 0.889 106 D CB -0.389 40.431 40.800 0.033 0.000 0.912 106 D HN 0.429 nan 8.370 nan 0.000 0.524 107 D N -1.685 118.775 120.400 0.099 0.000 2.339 107 D HA 0.098 4.738 4.640 0.001 0.000 0.217 107 D C 0.408 176.682 176.300 -0.043 0.000 1.050 107 D CA -0.326 53.733 54.000 0.098 0.000 0.856 107 D CB -0.401 40.516 40.800 0.194 0.000 0.922 107 D HN 0.671 nan 8.370 nan 0.000 0.518 108 Y N 1.121 121.202 120.300 -0.365 0.000 2.550 108 Y HA 0.061 4.611 4.550 0.001 0.000 0.343 108 Y C 1.300 176.947 175.900 -0.421 0.000 1.245 108 Y CA 0.506 58.109 58.100 -0.829 0.000 1.462 108 Y CB 0.725 38.806 38.460 -0.632 0.000 1.340 108 Y HN -0.350 nan 8.280 nan 0.000 0.604 109 R N 0.891 120.595 120.500 -1.327 0.000 2.871 109 R HA 0.239 4.580 4.340 0.001 0.000 0.176 109 R C -1.006 174.786 176.300 -0.846 0.000 0.830 109 R CA 0.767 56.401 56.100 -0.776 0.000 1.160 109 R CB 0.479 30.563 30.300 -0.361 0.000 1.614 109 R HN 0.758 nan 8.270 nan 0.000 0.596 110 S N -1.817 113.276 115.700 -1.012 0.000 2.636 110 S HA 0.719 5.189 4.470 0.001 0.000 0.266 110 S C -1.311 173.207 174.600 -0.137 0.000 1.147 110 S CA -0.828 57.086 58.200 -0.476 0.000 0.815 110 S CB 1.876 64.822 63.200 -0.424 0.000 1.119 110 S HN -0.078 nan 8.310 nan 0.000 0.470 111 S N 0.328 116.059 115.700 0.051 0.000 2.540 111 S HA 0.868 5.338 4.470 0.001 0.000 0.275 111 S C -0.647 173.953 174.600 0.001 0.000 1.123 111 S CA -0.454 57.812 58.200 0.110 0.000 0.907 111 S CB 1.470 64.854 63.200 0.306 0.000 1.081 111 S HN 1.293 nan 8.310 nan 0.000 0.476 112 Q N 0.789 120.557 119.800 -0.054 0.000 2.365 112 Q HA 0.808 5.149 4.340 0.001 0.000 0.269 112 Q C -0.937 175.026 176.000 -0.062 0.000 1.061 112 Q CA -1.009 54.761 55.803 -0.056 0.000 0.816 112 Q CB 1.388 30.081 28.738 -0.074 0.000 1.325 112 Q HN 0.709 nan 8.270 nan 0.000 0.446 113 V N 0.727 120.617 119.914 -0.040 0.000 2.483 113 V HA 1.004 5.124 4.120 0.001 0.000 0.295 113 V C 0.533 176.608 176.094 -0.033 0.000 1.035 113 V CA -0.144 62.132 62.300 -0.041 0.000 0.896 113 V CB 0.637 32.447 31.823 -0.022 0.000 0.986 113 V HN 1.282 nan 8.190 nan 0.000 0.447 114 R N 2.353 122.833 120.500 -0.033 0.000 2.930 114 R HA 0.923 5.263 4.340 0.001 0.000 0.257 114 R C -0.150 176.142 176.300 -0.013 0.000 1.107 114 R CA -0.331 55.757 56.100 -0.020 0.000 0.999 114 R CB 1.330 31.620 30.300 -0.017 0.000 1.209 114 R HN 0.795 nan 8.270 nan 0.000 0.486 115 E N -0.913 119.284 120.200 -0.006 0.000 3.844 115 E HA 0.198 4.548 4.350 0.001 0.000 0.201 115 E C 0.675 177.277 176.600 0.004 0.000 1.278 115 E CA 0.767 57.166 56.400 -0.001 0.000 1.565 115 E CB 0.402 30.101 29.700 -0.002 0.000 1.543 115 E HN 0.888 nan 8.360 nan 0.000 0.584 116 H N -0.118 118.954 119.070 0.003 0.000 3.681 116 H HA 0.505 5.061 4.556 0.001 0.000 0.242 116 H C -1.143 174.190 175.328 0.009 0.000 1.428 116 H CA 0.390 56.441 56.048 0.005 0.000 1.560 116 H CB -1.352 28.411 29.762 0.002 0.000 1.762 116 H HN 0.423 nan 8.280 nan 0.000 0.592 117 P HA 0.418 nan 4.420 nan 0.000 0.535 117 P C 0.523 177.847 177.300 0.038 0.000 0.643 117 P CA 1.745 64.861 63.100 0.026 0.000 2.509 117 P CB -0.591 31.125 31.700 0.027 0.000 1.141 118 Q N -3.274 116.548 119.800 0.037 0.000 1.288 118 Q HA 0.609 4.950 4.340 0.001 0.000 0.128 118 Q C 1.008 177.027 176.000 0.032 0.000 0.693 118 Q CA 1.762 57.590 55.803 0.043 0.000 0.614 118 Q CB -1.050 27.737 28.738 0.081 0.000 1.089 118 Q HN 2.162 nan 8.270 nan 0.000 0.323 122 T N 0.918 115.324 114.554 -0.247 0.000 2.743 122 T HA 0.615 4.966 4.350 0.001 0.000 0.293 122 T C -0.403 174.207 174.700 -0.150 0.000 0.945 122 T CA -0.550 61.469 62.100 -0.135 0.000 1.030 122 T CB 0.691 69.549 68.868 -0.017 0.000 0.912 122 T HN 0.606 nan 8.240 nan 0.000 0.483 123 H N 2.968 122.190 119.070 0.252 0.000 2.519 123 H HA 0.347 4.904 4.556 0.001 0.000 0.316 123 H C -1.075 174.474 175.328 0.368 0.000 1.065 123 H CA -0.962 55.276 56.048 0.318 0.000 1.264 123 H CB 1.055 31.103 29.762 0.477 0.000 1.413 123 H HN 0.710 nan 8.280 nan 0.000 0.465 124 F N 3.555 123.539 119.950 0.055 0.000 2.420 124 F HA 0.329 4.856 4.527 0.001 0.000 0.342 124 F C -1.161 174.562 175.800 -0.128 0.000 1.113 124 F CA -0.766 57.207 58.000 -0.044 0.000 1.059 124 F CB 0.848 39.686 39.000 -0.270 0.000 1.128 124 F HN 0.375 nan 8.300 nan 0.000 0.475 125 Y N 5.947 125.876 120.300 -0.619 0.000 2.425 125 Y HA 0.563 5.113 4.550 0.001 0.000 0.344 125 Y C -0.568 174.890 175.900 -0.736 0.000 0.969 125 Y CA -1.118 56.676 58.100 -0.510 0.000 1.052 125 Y CB 1.851 40.194 38.460 -0.195 0.000 1.215 125 Y HN 0.331 nan 8.280 nan 0.000 0.451 126 I N 3.605 123.954 120.570 -0.368 0.000 2.418 126 I HA 0.435 4.606 4.170 0.001 0.000 0.287 126 I C -0.783 175.329 176.117 -0.008 0.000 1.008 126 I CA -0.828 60.333 61.300 -0.231 0.000 1.104 126 I CB 1.865 39.744 38.000 -0.202 0.000 1.264 126 I HN 0.428 nan 8.210 nan 0.000 0.438 127 K N 6.185 126.618 120.400 0.054 0.000 2.507 127 K HA 0.326 4.647 4.320 0.001 0.000 0.252 127 K C -0.818 175.683 176.600 -0.165 0.000 0.943 127 K CA -0.577 55.713 56.287 0.005 0.000 0.808 127 K CB 1.776 34.277 32.500 0.001 0.000 1.142 127 K HN 0.588 nan 8.250 nan 0.000 0.426 128 E N 5.540 125.561 120.200 -0.299 0.000 2.223 128 E HA 0.176 4.527 4.350 0.001 0.000 0.282 128 E C -0.888 175.526 176.600 -0.310 0.000 1.046 128 E CA -0.345 55.658 56.400 -0.662 0.000 0.857 128 E CB 0.601 30.071 29.700 -0.384 0.000 1.055 128 E HN 0.508 nan 8.360 nan 0.000 0.409 129 L N 2.805 123.858 121.223 -0.284 0.000 2.299 129 L HA 0.535 4.876 4.340 0.001 0.000 0.268 129 L C 0.508 177.317 176.870 -0.103 0.000 1.012 129 L CA -0.874 53.885 54.840 -0.135 0.000 0.816 129 L CB 1.033 43.041 42.059 -0.085 0.000 1.355 129 L HN 0.462 nan 8.230 nan 0.000 0.457 130 K N 0.047 120.413 120.400 -0.058 0.000 2.202 130 K HA 0.230 4.550 4.320 0.001 0.000 0.264 130 K C 0.518 177.103 176.600 -0.025 0.000 1.010 130 K CA -0.295 55.970 56.287 -0.036 0.000 0.940 130 K CB 0.354 32.840 32.500 -0.024 0.000 0.983 130 K HN 0.573 nan 8.250 nan 0.000 0.475 131 L N 1.331 122.546 121.223 -0.013 0.000 2.012 131 L HA -0.155 4.185 4.340 0.001 0.000 0.210 131 L C 2.194 179.063 176.870 -0.002 0.000 1.073 131 L CA 2.399 57.238 54.840 -0.003 0.000 0.748 131 L CB -0.674 41.387 42.059 0.002 0.000 0.891 131 L HN 0.903 nan 8.230 nan 0.000 0.431 132 E N -0.337 119.861 120.200 -0.004 0.000 2.130 132 E HA -0.246 4.104 4.350 0.001 0.000 0.196 132 E C 2.136 178.734 176.600 -0.003 0.000 0.998 132 E CA 1.566 57.965 56.400 -0.003 0.000 0.806 132 E CB -0.433 29.264 29.700 -0.004 0.000 0.738 132 E HN 0.758 nan 8.360 nan 0.000 0.459 133 E N 1.441 121.637 120.200 -0.006 0.000 2.077 133 E HA -0.157 4.193 4.350 0.001 0.000 0.193 133 E C 1.932 178.532 176.600 0.000 0.000 0.989 133 E CA 1.358 57.754 56.400 -0.006 0.000 0.800 133 E CB -0.690 29.002 29.700 -0.013 0.000 0.746 133 E HN 0.120 nan 8.360 nan 0.000 0.452 134 I N 1.186 121.757 120.570 0.002 0.000 2.208 134 I HA -0.238 3.933 4.170 0.001 0.000 0.245 134 I C 2.437 178.563 176.117 0.015 0.000 1.097 134 I CA 1.876 63.185 61.300 0.014 0.000 1.363 134 I CB -1.184 36.829 38.000 0.021 0.000 1.051 134 I HN 0.426 nan 8.210 nan 0.000 0.413 135 E N 0.672 120.877 120.200 0.009 0.000 2.085 135 E HA -0.240 4.111 4.350 0.001 0.000 0.194 135 E C 2.546 179.149 176.600 0.005 0.000 0.994 135 E CA 1.970 58.375 56.400 0.008 0.000 0.801 135 E CB -0.214 29.489 29.700 0.004 0.000 0.743 135 E HN 0.533 nan 8.360 nan 0.000 0.453 136 R N 0.896 121.397 120.500 0.003 0.000 2.148 136 R HA -0.069 4.271 4.340 0.001 0.000 0.227 136 R C 1.951 178.253 176.300 0.003 0.000 1.103 136 R CA 1.429 57.530 56.100 0.001 0.000 0.983 136 R CB -1.263 29.037 30.300 -0.001 0.000 0.874 136 R HN 0.180 nan 8.270 nan 0.000 0.451 137 I N 0.258 120.834 120.570 0.009 0.000 2.233 137 I HA -0.193 3.977 4.170 0.001 0.000 0.243 137 I C 2.415 178.542 176.117 0.016 0.000 1.093 137 I CA 1.476 62.785 61.300 0.016 0.000 1.380 137 I CB -0.281 37.734 38.000 0.025 0.000 1.067 137 I HN 0.427 nan 8.210 nan 0.000 0.413 138 E N 0.984 121.196 120.200 0.019 0.000 2.118 138 E HA -0.235 4.116 4.350 0.001 0.000 0.195 138 E C 2.239 178.837 176.600 -0.002 0.000 0.992 138 E CA 1.365 57.775 56.400 0.016 0.000 0.804 138 E CB -0.167 29.545 29.700 0.020 0.000 0.741 138 E HN 0.522 nan 8.360 nan 0.000 0.458 139 A N 0.752 123.568 122.820 -0.006 0.000 2.016 139 A HA -0.130 4.190 4.320 0.001 0.000 0.217 139 A C 1.683 179.249 177.584 -0.031 0.000 1.162 139 A CA 1.064 53.091 52.037 -0.016 0.000 0.662 139 A CB -0.002 18.992 19.000 -0.010 0.000 0.812 139 A HN 0.090 nan 8.150 nan 0.000 0.450 140 E N -0.835 119.350 120.200 -0.026 0.000 2.498 140 E HA 0.325 4.675 4.350 0.001 0.000 0.203 140 E C 1.816 178.388 176.600 -0.047 0.000 1.013 140 E CA 0.347 56.727 56.400 -0.035 0.000 0.927 140 E CB 0.164 29.853 29.700 -0.018 0.000 1.012 140 E HN 0.542 nan 8.360 nan 0.000 0.482 141 A N 1.110 123.906 122.820 -0.039 0.000 1.997 141 A HA -0.210 4.111 4.320 0.001 0.000 0.221 141 A C 2.379 179.882 177.584 -0.136 0.000 1.172 141 A CA 1.754 53.773 52.037 -0.031 0.000 0.645 141 A CB -0.929 18.078 19.000 0.012 0.000 0.813 141 A HN 0.280 nan 8.150 nan 0.000 0.454 142 V N -2.217 117.524 119.914 -0.289 0.000 2.913 142 V HA -0.119 4.001 4.120 0.001 0.000 0.260 142 V C 1.250 177.140 176.094 -0.340 0.000 1.098 142 V CA 2.082 63.982 62.300 -0.667 0.000 1.121 142 V CB -0.883 30.642 31.823 -0.497 0.000 0.714 142 V HN 0.507 nan 8.190 nan 0.000 0.487 143 N N 1.347 119.964 118.700 -0.138 0.000 2.336 143 N HA 0.317 5.057 4.740 0.001 0.000 0.189 143 N C 0.881 176.397 175.510 0.009 0.000 1.113 143 N CA 0.792 53.816 53.050 -0.044 0.000 0.858 143 N CB 0.289 38.758 38.487 -0.029 0.000 0.970 143 N HN 0.676 nan 8.380 nan 0.000 0.471 144 A N 1.335 124.174 122.820 0.032 0.000 2.483 144 A HA 0.362 4.682 4.320 0.001 0.000 0.238 144 A C 1.681 179.317 177.584 0.086 0.000 1.070 144 A CA 0.374 52.451 52.037 0.067 0.000 0.770 144 A CB 0.288 19.343 19.000 0.091 0.000 1.008 144 A HN 0.337 nan 8.150 nan 0.000 0.497 145 K N 0.824 121.261 120.400 0.062 0.000 2.089 145 K HA -0.190 4.130 4.320 0.001 0.000 0.210 145 K C 1.110 177.749 176.600 0.065 0.000 1.048 145 K CA 2.349 58.669 56.287 0.054 0.000 0.926 145 K CB -0.656 31.867 32.500 0.038 0.000 0.714 145 K HN 0.816 nan 8.250 nan 0.000 0.448 146 D N -0.996 119.450 120.400 0.078 0.000 2.328 146 D HA 0.035 4.675 4.640 0.001 0.000 0.221 146 D C -0.259 176.098 176.300 0.095 0.000 1.072 146 D CA -0.191 53.853 54.000 0.073 0.000 0.850 146 D CB -0.280 40.563 40.800 0.071 0.000 0.922 146 D HN 0.685 nan 8.370 nan 0.000 0.516 147 H N 0.045 119.138 119.070 0.038 0.000 3.107 147 H HA 0.216 4.773 4.556 0.001 0.000 0.301 147 H C 1.496 176.846 175.328 0.037 0.000 0.981 147 H CA 1.389 57.460 56.048 0.039 0.000 1.443 147 H CB 0.207 29.988 29.762 0.031 0.000 1.479 147 H HN 0.213 nan 8.280 nan 0.000 0.564 148 G N 3.242 111.726 108.800 -0.527 0.000 2.179 148 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 148 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 148 G C 0.403 175.230 174.900 -0.122 0.000 0.977 148 G CA 0.677 45.556 45.100 -0.368 0.000 0.641 148 G HN 0.575 nan 8.290 nan 0.000 0.533 149 L N -1.160 120.028 121.223 -0.058 0.000 3.277 149 L HA 0.407 4.747 4.340 0.001 0.000 0.178 149 L C 2.467 179.362 176.870 0.040 0.000 1.384 149 L CA 0.272 55.102 54.840 -0.016 0.000 1.254 149 L CB -0.605 41.440 42.059 -0.024 0.000 1.593 149 L HN 0.075 nan 8.230 nan 0.000 0.748 150 E N 0.079 120.307 120.200 0.047 0.000 2.150 150 E HA -0.063 4.288 4.350 0.001 0.000 0.193 150 E C -0.092 176.663 176.600 0.258 0.000 0.985 150 E CA 0.820 57.333 56.400 0.188 0.000 0.814 150 E CB 0.287 30.066 29.700 0.132 0.000 0.752 150 E HN 0.114 nan 8.360 nan 0.000 0.466 151 V N 2.330 122.321 119.914 0.128 0.000 2.334 151 V HA 0.086 4.207 4.120 0.001 0.000 0.281 151 V C 0.624 176.729 176.094 0.017 0.000 1.016 151 V CA -0.170 62.189 62.300 0.098 0.000 0.832 151 V CB 1.423 33.318 31.823 0.119 0.000 0.999 151 V HN 0.173 nan 8.190 nan 0.000 0.439 152 M N 2.799 122.405 119.600 0.010 0.000 2.561 152 M HA 0.346 4.827 4.480 0.001 0.000 0.238 152 M C 0.877 177.169 176.300 -0.013 0.000 1.131 152 M CA 0.444 55.719 55.300 -0.041 0.000 1.046 152 M CB 0.010 32.593 32.600 -0.028 0.000 1.532 152 M HN 0.886 nan 8.290 nan 0.000 0.497 153 G N 0.594 109.422 108.800 0.046 0.000 2.301 153 G HA2 0.176 4.136 3.960 0.001 0.000 0.290 153 G HA3 0.176 4.136 3.960 0.001 0.000 0.290 153 G C -1.278 173.668 174.900 0.076 0.000 1.669 153 G CA -1.078 44.079 45.100 0.095 0.000 0.945 153 G HN 0.127 nan 8.290 nan 0.000 0.710 154 L N 1.600 122.877 121.223 0.089 0.000 2.395 154 L HA 0.751 5.091 4.340 0.001 0.000 0.269 154 L C 0.910 177.816 176.870 0.060 0.000 1.133 154 L CA -0.742 54.141 54.840 0.073 0.000 0.812 154 L CB 1.126 43.230 42.059 0.076 0.000 1.125 154 L HN 0.695 nan 8.230 nan 0.000 0.452 155 I N -0.936 119.670 120.570 0.059 0.000 3.042 155 I HA 0.614 4.784 4.170 0.001 0.000 0.310 155 I C -0.812 175.332 176.117 0.044 0.000 1.117 155 I CA -1.151 60.184 61.300 0.058 0.000 1.003 155 I CB 2.291 40.342 38.000 0.084 0.000 1.228 155 I HN 0.514 nan 8.210 nan 0.000 0.443 156 R N 1.897 122.403 120.500 0.010 0.000 2.532 156 R HA 0.652 4.993 4.340 0.001 0.000 0.295 156 R C -1.160 175.038 176.300 -0.170 0.000 0.968 156 R CA -0.988 55.092 56.100 -0.033 0.000 0.916 156 R CB 2.402 32.693 30.300 -0.016 0.000 1.124 156 R HN 0.462 nan 8.270 nan 0.000 0.463 157 V N 5.144 124.908 119.914 -0.250 0.000 2.389 157 V HA 0.161 4.281 4.120 0.001 0.000 0.264 157 V C -1.826 173.946 176.094 -0.536 0.000 1.049 157 V CA -1.637 60.296 62.300 -0.611 0.000 0.932 157 V CB 0.805 32.379 31.823 -0.414 0.000 1.011 157 V HN 0.662 nan 8.190 nan 0.000 0.475 158 P HA 0.169 nan 4.420 nan 0.000 0.271 158 P C 0.454 177.327 177.300 -0.712 0.000 1.233 158 P CA 0.068 62.726 63.100 -0.737 0.000 0.764 158 P CB 0.973 32.187 31.700 -0.809 0.000 0.825 159 L N 2.608 123.505 121.223 -0.544 0.000 2.477 159 L HA 0.059 4.399 4.340 0.001 0.000 0.220 159 L C 1.049 177.793 176.870 -0.210 0.000 1.106 159 L CA 0.048 54.724 54.840 -0.273 0.000 0.851 159 L CB -0.611 41.393 42.059 -0.092 0.000 0.994 159 L HN 0.362 nan 8.230 nan 0.000 0.462 160 Y N -1.273 119.003 120.300 -0.041 0.000 2.334 160 Y HA 0.552 5.103 4.550 0.001 0.000 0.325 160 Y C 0.087 175.988 175.900 0.000 0.000 1.308 160 Y CA -1.218 56.870 58.100 -0.019 0.000 1.389 160 Y CB -0.040 38.405 38.460 -0.024 0.000 1.328 160 Y HN -0.297 nan 8.280 nan 0.000 0.532 161 T N 2.960 117.645 114.554 0.218 0.000 2.812 161 T HA 0.452 4.803 4.350 0.001 0.000 0.282 161 T C -0.126 174.691 174.700 0.196 0.000 0.990 161 T CA -0.725 61.472 62.100 0.162 0.000 0.960 161 T CB 0.742 69.661 68.868 0.085 0.000 0.948 161 T HN 0.573 nan 8.240 nan 0.000 0.438 162 L N 2.333 123.677 121.223 0.201 0.000 2.479 162 L HA 0.379 4.719 4.340 0.001 0.000 0.248 162 L C 2.228 179.163 176.870 0.109 0.000 1.205 162 L CA -0.683 54.260 54.840 0.171 0.000 0.817 162 L CB 0.424 42.597 42.059 0.191 0.000 1.162 162 L HN 0.630 nan 8.230 nan 0.000 0.486 163 R N 0.607 121.161 120.500 0.089 0.000 2.127 163 R HA -0.178 4.163 4.340 0.001 0.000 0.238 163 R C 1.412 177.742 176.300 0.050 0.000 1.134 163 R CA 1.658 57.793 56.100 0.058 0.000 0.975 163 R CB -0.415 29.909 30.300 0.041 0.000 0.865 163 R HN 0.758 nan 8.270 nan 0.000 0.447 164 D N -0.032 120.402 120.400 0.056 0.000 2.371 164 D HA -0.139 4.501 4.640 0.001 0.000 0.221 164 D C 0.327 176.654 176.300 0.047 0.000 0.986 164 D CA 0.281 54.309 54.000 0.046 0.000 0.899 164 D CB -0.146 40.683 40.800 0.047 0.000 0.902 164 D HN 0.060 nan 8.370 nan 0.000 0.530 165 R N -2.022 118.511 120.500 0.056 0.000 3.878 165 R HA -0.205 4.135 4.340 0.001 0.000 0.330 165 R C 0.934 177.264 176.300 0.050 0.000 1.186 165 R CA 0.734 56.864 56.100 0.051 0.000 0.885 165 R CB -1.983 28.340 30.300 0.038 0.000 1.377 165 R HN 0.461 nan 8.270 nan 0.000 0.523 166 V N -1.549 118.400 119.914 0.059 0.000 3.141 166 V HA 0.319 4.440 4.120 0.001 0.000 0.225 166 V C 1.105 177.243 176.094 0.073 0.000 1.352 166 V CA 0.925 63.258 62.300 0.057 0.000 1.316 166 V CB 0.044 31.896 31.823 0.047 0.000 1.126 166 V HN 0.204 nan 8.190 nan 0.000 0.493 167 G N 0.074 108.929 108.800 0.091 0.000 2.491 167 G HA2 0.574 4.534 3.960 0.001 0.000 0.238 167 G HA3 0.574 4.534 3.960 0.001 0.000 0.238 167 G C 0.762 175.738 174.900 0.127 0.000 1.277 167 G CA 0.848 46.019 45.100 0.117 0.000 0.851 167 G HN 2.064 nan 8.290 nan 0.000 0.573 168 G N 0.844 109.702 108.800 0.097 0.000 2.481 168 G HA2 -0.078 3.883 3.960 0.001 0.000 0.230 168 G HA3 -0.078 3.883 3.960 0.001 0.000 0.230 168 G C 0.977 175.834 174.900 -0.071 0.000 1.210 168 G CA 0.428 45.476 45.100 -0.086 0.000 0.936 168 G HN 1.578 nan 8.290 nan 0.000 0.583 169 L N 2.526 123.653 121.223 -0.159 0.000 2.013 169 L HA 0.082 4.423 4.340 0.001 0.000 0.212 169 L C 0.462 177.392 176.870 0.099 0.000 1.073 169 L CA 3.712 58.525 54.840 -0.045 0.000 0.753 169 L CB -1.275 40.725 42.059 -0.098 0.000 0.890 169 L HN 0.456 nan 8.230 nan 0.000 0.432 170 P HA -0.125 nan 4.420 nan 0.000 0.216 170 P C 1.576 178.930 177.300 0.090 0.000 1.153 170 P CA 2.002 65.143 63.100 0.069 0.000 0.848 170 P CB -0.220 31.508 31.700 0.047 0.000 0.787 171 A N -0.909 121.968 122.820 0.095 0.000 1.908 171 A HA -0.215 4.106 4.320 0.001 0.000 0.218 171 A C 2.151 179.811 177.584 0.127 0.000 1.181 171 A CA 1.460 53.553 52.037 0.093 0.000 0.627 171 A CB -1.952 17.101 19.000 0.089 0.000 0.818 171 A HN 0.163 nan 8.150 nan 0.000 0.445 172 F N 0.486 120.446 119.950 0.016 0.000 2.161 172 F HA -0.053 4.475 4.527 0.001 0.000 0.300 172 F C 0.956 176.854 175.800 0.162 0.000 1.089 172 F CA 0.803 58.831 58.000 0.047 0.000 1.282 172 F CB -0.165 38.845 39.000 0.016 0.000 1.010 172 F HN 0.101 nan 8.300 nan 0.000 0.485 176 N N 0.897 119.312 118.700 -0.475 0.000 2.437 176 N HA 0.382 5.122 4.740 0.001 0.000 0.243 176 N C -1.473 173.761 175.510 -0.460 0.000 1.041 176 N CA 0.038 52.901 53.050 -0.312 0.000 0.940 176 N CB -0.245 38.107 38.487 -0.226 0.000 1.133 176 N HN 0.294 nan 8.380 nan 0.000 0.506 177 F N 2.804 122.636 119.950 -0.196 0.000 2.422 177 F HA 0.428 4.956 4.527 0.000 0.000 0.333 177 F C 0.847 176.545 175.800 -0.171 0.000 1.095 177 F CA -1.049 56.829 58.000 -0.203 0.000 1.038 177 F CB 0.888 39.771 39.000 -0.196 0.000 1.156 177 F HN 0.288 nan 8.300 nan 0.000 0.483 178 I N 2.329 122.886 120.570 -0.021 0.000 2.720 178 I HA 0.495 4.665 4.170 0.001 0.000 0.287 178 I C 0.953 177.045 176.117 -0.041 0.000 1.090 178 I CA 0.700 61.961 61.300 -0.065 0.000 1.384 178 I CB 0.417 38.342 38.000 -0.124 0.000 1.420 178 I HN 0.799 nan 8.210 nan 0.000 0.575 179 G N 5.649 114.421 108.800 -0.045 0.000 2.652 179 G HA2 -0.406 3.554 3.960 0.001 0.000 0.318 179 G HA3 -0.406 3.554 3.960 0.001 0.000 0.318 179 G C 0.357 175.226 174.900 -0.052 0.000 1.295 179 G CA 0.759 45.832 45.100 -0.046 0.000 0.999 179 G HN 1.276 nan 8.290 nan 0.000 0.548 180 N N 0.702 119.358 118.700 -0.073 0.000 2.451 180 N HA 0.292 5.032 4.740 0.001 0.000 0.264 180 N C 1.396 176.831 175.510 -0.125 0.000 1.167 180 N CA 1.100 54.091 53.050 -0.098 0.000 0.898 180 N CB 0.761 39.184 38.487 -0.106 0.000 1.176 180 N HN 0.506 nan 8.380 nan 0.000 0.507 181 S N 1.036 116.688 115.700 -0.080 0.000 2.370 181 S HA -0.164 4.307 4.470 0.001 0.000 0.226 181 S C 1.664 176.203 174.600 -0.102 0.000 1.033 181 S CA 1.271 59.459 58.200 -0.021 0.000 1.011 181 S CB -0.079 63.136 63.200 0.026 0.000 0.852 181 S HN 0.563 nan 8.310 nan 0.000 0.457 182 K N 0.494 120.710 120.400 -0.306 0.000 2.026 182 K HA -0.069 4.252 4.320 0.001 0.000 0.208 182 K C 2.430 178.859 176.600 -0.286 0.000 1.048 182 K CA 1.510 57.458 56.287 -0.565 0.000 0.929 182 K CB -0.580 31.525 32.500 -0.660 0.000 0.713 182 K HN 0.326 nan 8.250 nan 0.000 0.439 183 S N 0.652 116.228 115.700 -0.208 0.000 2.377 183 S HA -0.278 4.193 4.470 0.001 0.000 0.224 183 S C 1.951 176.460 174.600 -0.151 0.000 1.042 183 S CA 1.960 60.071 58.200 -0.149 0.000 1.086 183 S CB -0.327 62.791 63.200 -0.137 0.000 0.995 183 S HN 0.419 nan 8.310 nan 0.000 0.428 184 Q N -0.072 119.561 119.800 -0.279 0.000 2.112 184 Q HA -0.191 4.149 4.340 0.001 0.000 0.206 184 Q C 2.271 178.120 176.000 -0.252 0.000 0.987 184 Q CA 1.809 57.272 55.803 -0.567 0.000 0.858 184 Q CB -0.415 27.594 28.738 -1.215 0.000 0.905 184 Q HN 0.562 nan 8.270 nan 0.000 0.420 185 L N 0.577 121.800 121.223 -0.001 0.000 2.017 185 L HA -0.162 4.179 4.340 0.001 0.000 0.208 185 L C 1.962 178.902 176.870 0.116 0.000 1.073 185 L CA 1.564 56.534 54.840 0.216 0.000 0.745 185 L CB -0.473 41.735 42.059 0.247 0.000 0.894 185 L HN 0.186 nan 8.230 nan 0.000 0.432 186 L N -1.437 119.801 121.223 0.026 0.000 2.013 186 L HA -0.289 4.051 4.340 0.001 0.000 0.212 186 L C 2.587 179.491 176.870 0.056 0.000 1.073 186 L CA 2.004 56.854 54.840 0.017 0.000 0.753 186 L CB -1.131 40.914 42.059 -0.022 0.000 0.890 186 L HN 0.405 nan 8.230 nan 0.000 0.432 187 Y N 1.023 121.301 120.300 -0.038 0.000 2.040 187 Y HA -0.389 4.161 4.550 0.001 0.000 0.275 187 Y C 2.546 178.466 175.900 0.033 0.000 1.171 187 Y CA 1.657 59.753 58.100 -0.007 0.000 1.123 187 Y CB -0.551 37.901 38.460 -0.013 0.000 0.963 187 Y HN 0.115 nan 8.280 nan 0.000 0.493 188 A N 0.568 123.571 122.820 0.305 0.000 1.892 188 A HA -0.231 4.089 4.320 0.001 0.000 0.218 188 A C 2.338 179.901 177.584 -0.034 0.000 1.188 188 A CA 2.245 54.377 52.037 0.159 0.000 0.631 188 A CB -1.336 17.818 19.000 0.256 0.000 0.822 188 A HN 0.615 nan 8.150 nan 0.000 0.447 189 L N -1.290 119.926 121.223 -0.012 0.000 2.083 189 L HA -0.220 4.120 4.340 0.001 0.000 0.209 189 L C 3.317 180.135 176.870 -0.086 0.000 1.083 189 L CA 1.571 56.383 54.840 -0.047 0.000 0.752 189 L CB -0.842 41.203 42.059 -0.023 0.000 0.899 189 L HN 0.561 nan 8.230 nan 0.000 0.433 190 R N -0.290 120.141 120.500 -0.116 0.000 2.062 190 R HA -0.102 4.238 4.340 0.001 0.000 0.229 190 R C 2.331 178.507 176.300 -0.206 0.000 1.128 190 R CA 1.620 57.630 56.100 -0.149 0.000 0.960 190 R CB -1.595 28.609 30.300 -0.160 0.000 0.855 190 R HN 0.267 nan 8.270 nan 0.000 0.432 191 S N 0.253 115.757 115.700 -0.326 0.000 2.387 191 S HA -0.028 4.442 4.470 0.001 0.000 0.230 191 S C 1.615 176.104 174.600 -0.186 0.000 1.035 191 S CA 1.494 59.485 58.200 -0.348 0.000 1.014 191 S CB -0.240 62.680 63.200 -0.467 0.000 0.836 191 S HN 0.512 nan 8.310 nan 0.000 0.466 192 L N 0.993 122.122 121.223 -0.156 0.000 2.653 192 L HA 0.277 4.617 4.340 0.001 0.000 0.231 192 L C 1.203 178.023 176.870 -0.084 0.000 1.153 192 L CA 0.364 55.132 54.840 -0.120 0.000 0.933 192 L CB -0.556 41.393 42.059 -0.183 0.000 1.175 192 L HN 0.336 nan 8.230 nan 0.000 0.473 193 K N 0.600 120.949 120.400 -0.085 0.000 3.071 193 K HA -0.221 4.099 4.320 0.001 0.000 0.262 193 K C 0.715 177.287 176.600 -0.047 0.000 0.977 193 K CA 1.633 57.884 56.287 -0.061 0.000 0.721 193 K CB -2.781 29.692 32.500 -0.044 0.000 1.293 193 K HN 0.468 nan 8.250 nan 0.000 0.475 194 L N -1.969 119.221 121.223 -0.054 0.000 2.249 194 L HA 0.342 4.682 4.340 0.001 0.000 0.207 194 L C 1.014 177.866 176.870 -0.029 0.000 1.090 194 L CA 0.774 55.590 54.840 -0.039 0.000 0.802 194 L CB 0.299 42.329 42.059 -0.048 0.000 0.947 194 L HN 0.572 nan 8.230 nan 0.000 0.453 195 L N -1.137 120.065 121.223 -0.035 0.000 2.434 195 L HA 0.403 4.743 4.340 0.001 0.000 0.260 195 L C -0.462 176.389 176.870 -0.032 0.000 0.983 195 L CA -0.800 54.024 54.840 -0.026 0.000 0.820 195 L CB 2.357 44.402 42.059 -0.023 0.000 1.361 195 L HN -0.060 nan 8.230 nan 0.000 0.410 196 R N 0.294 120.779 120.500 -0.025 0.000 2.652 196 R HA 0.116 4.457 4.340 0.001 0.000 0.271 196 R C 0.623 176.907 176.300 -0.026 0.000 1.129 196 R CA -0.659 55.425 56.100 -0.026 0.000 1.200 196 R CB 0.714 31.003 30.300 -0.019 0.000 1.146 196 R HN 0.556 nan 8.270 nan 0.000 0.581 197 E N 1.399 121.584 120.200 -0.026 0.000 2.077 197 E HA -0.207 4.144 4.350 0.001 0.000 0.193 197 E C 1.241 177.831 176.600 -0.016 0.000 0.989 197 E CA 2.161 58.547 56.400 -0.023 0.000 0.800 197 E CB -0.134 29.552 29.700 -0.023 0.000 0.746 197 E HN 0.661 nan 8.360 nan 0.000 0.452 198 D N 0.082 120.474 120.400 -0.013 0.000 2.117 198 D HA -0.230 4.410 4.640 0.001 0.000 0.198 198 D C 1.827 178.123 176.300 -0.007 0.000 0.982 198 D CA 1.084 55.078 54.000 -0.009 0.000 0.828 198 D CB -0.613 40.184 40.800 -0.006 0.000 0.967 198 D HN 0.354 nan 8.370 nan 0.000 0.464 199 Q N 0.309 120.105 119.800 -0.007 0.000 2.096 199 Q HA -0.093 4.248 4.340 0.001 0.000 0.204 199 Q C 2.661 178.657 176.000 -0.006 0.000 0.982 199 Q CA 1.064 56.864 55.803 -0.004 0.000 0.850 199 Q CB -0.114 28.621 28.738 -0.005 0.000 0.901 199 Q HN 0.393 nan 8.270 nan 0.000 0.422 200 I N 0.481 121.043 120.570 -0.012 0.000 2.226 200 I HA -0.295 3.876 4.170 0.001 0.000 0.245 200 I C 2.463 178.573 176.117 -0.012 0.000 1.100 200 I CA 0.950 62.241 61.300 -0.014 0.000 1.374 200 I CB -0.161 37.827 38.000 -0.021 0.000 1.057 200 I HN 0.245 nan 8.210 nan 0.000 0.413 201 Q N 0.263 120.057 119.800 -0.011 0.000 2.079 201 Q HA -0.257 4.084 4.340 0.001 0.000 0.200 201 Q C 2.018 178.015 176.000 -0.004 0.000 0.974 201 Q CA 1.500 57.298 55.803 -0.009 0.000 0.840 201 Q CB -0.348 28.385 28.738 -0.008 0.000 0.898 201 Q HN 0.565 nan 8.270 nan 0.000 0.430 202 E N 0.030 120.229 120.200 -0.001 0.000 2.085 202 E HA -0.155 4.196 4.350 0.001 0.000 0.194 202 E C 1.987 178.590 176.600 0.006 0.000 0.994 202 E CA 1.222 57.624 56.400 0.003 0.000 0.801 202 E CB 0.183 29.886 29.700 0.006 0.000 0.743 202 E HN 0.085 nan 8.360 nan 0.000 0.453 203 V N 0.980 120.897 119.914 0.005 0.000 2.358 203 V HA -0.249 3.872 4.120 0.001 0.000 0.246 203 V C 2.358 178.456 176.094 0.008 0.000 1.047 203 V CA 1.516 63.821 62.300 0.009 0.000 1.035 203 V CB -0.323 31.504 31.823 0.006 0.000 0.658 203 V HN 0.335 nan 8.190 nan 0.000 0.452 204 L N 0.114 121.337 121.223 -0.001 0.000 2.109 204 L HA -0.122 4.218 4.340 0.001 0.000 0.207 204 L C 2.937 179.806 176.870 -0.001 0.000 1.086 204 L CA 1.831 56.668 54.840 -0.005 0.000 0.760 204 L CB -0.933 41.117 42.059 -0.016 0.000 0.910 204 L HN 0.394 nan 8.230 nan 0.000 0.437 205 K N 0.586 120.986 120.400 0.000 0.000 2.057 205 K HA -0.057 4.263 4.320 0.001 0.000 0.207 205 K C 2.234 178.838 176.600 0.007 0.000 1.049 205 K CA 1.525 57.813 56.287 0.002 0.000 0.931 205 K CB -1.253 31.248 32.500 0.002 0.000 0.714 205 K HN 0.412 nan 8.250 nan 0.000 0.440 206 A N 0.583 123.410 122.820 0.011 0.000 1.902 206 A HA -0.085 4.235 4.320 0.001 0.000 0.217 206 A C 2.604 180.200 177.584 0.019 0.000 1.181 206 A CA 2.338 54.385 52.037 0.017 0.000 0.623 206 A CB -0.875 18.139 19.000 0.022 0.000 0.818 206 A HN 0.605 nan 8.150 nan 0.000 0.443 207 S N -1.144 114.567 115.700 0.019 0.000 2.354 207 S HA -0.264 4.206 4.470 0.001 0.000 0.219 207 S C 2.112 176.719 174.600 0.012 0.000 1.035 207 S CA 2.370 60.582 58.200 0.021 0.000 1.037 207 S CB -0.992 62.219 63.200 0.020 0.000 0.956 207 S HN 0.977 nan 8.310 nan 0.000 0.428 208 H N 0.200 119.273 119.070 0.005 0.000 2.390 208 H HA 0.236 4.792 4.556 0.001 0.000 0.298 208 H C 1.562 176.891 175.328 0.002 0.000 1.106 208 H CA 2.229 58.278 56.048 0.001 0.000 1.297 208 H CB -1.138 28.622 29.762 -0.003 0.000 1.375 208 H HN 0.882 nan 8.280 nan 0.000 0.509 209 R N 0.000 120.503 120.500 0.005 0.000 2.786 209 R HA 0.000 4.340 4.340 0.001 0.000 0.208 209 R CA 0.000 56.103 56.100 0.005 0.000 0.921 209 R CB 0.000 30.303 30.300 0.006 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535