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 1q6i_1_B DATA FIRST_RESID 15 DATA SEQUENCE AFKNDDQKSA YALGASLGRY XENSLKEQEK LGIKLDKDQL IAGVQDAFAD DATA SEQUENCE KSKLSDQEIE QTLQAFEARV KSSAQAKXEK DAADNEAKGK EYREKFAKEK DATA SEQUENCE GVKTSSTGLV YQVVEAGKGE APKDSDTVVV NYKGTLIDGK EFDNSYTRGE DATA SEQUENCE PLSFRLDGVI PGWTEGLKNI KKGGKIKLVI PPELAYGKAG VPGIPPNSTL DATA SEQUENCE VFDVELLDVK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.376 177.584 -0.347 0.000 1.274 15 A CA 0.000 51.806 52.037 -0.386 0.000 0.836 15 A CB 0.000 18.611 19.000 -0.648 0.000 0.831 16 F N 2.467 122.360 119.950 -0.095 0.000 2.578 16 F HA 0.317 4.844 4.527 0.000 0.000 0.381 16 F C 1.581 177.353 175.800 -0.047 0.000 1.069 16 F CA 0.828 58.783 58.000 -0.075 0.000 1.231 16 F CB 0.536 39.486 39.000 -0.084 0.000 1.086 16 F HN 0.519 nan 8.300 nan 0.000 0.564 17 K N 1.386 121.873 120.400 0.146 0.000 2.296 17 K HA -0.079 4.241 4.320 -0.000 0.000 0.200 17 K C 0.188 176.830 176.600 0.069 0.000 1.048 17 K CA 1.053 57.384 56.287 0.074 0.000 0.966 17 K CB 0.102 32.631 32.500 0.048 0.000 0.754 17 K HN 0.935 nan 8.250 nan 0.000 0.466 18 N N -2.266 116.484 118.700 0.084 0.000 3.485 18 N HA -0.089 4.651 4.740 -0.000 0.000 0.364 18 N C 0.019 175.533 175.510 0.007 0.000 1.437 18 N CA -0.331 52.743 53.050 0.040 0.000 0.853 18 N CB -0.186 38.314 38.487 0.022 0.000 2.213 18 N HN -0.266 nan 8.380 nan 0.000 0.471 19 D N -1.093 119.298 120.400 -0.015 0.000 2.149 19 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 19 D C 0.490 176.757 176.300 -0.055 0.000 0.967 19 D CA 0.967 54.940 54.000 -0.045 0.000 0.848 19 D CB -0.274 40.506 40.800 -0.034 0.000 0.998 19 D HN 0.475 nan 8.370 nan 0.000 0.474 20 D N 0.071 120.453 120.400 -0.031 0.000 2.315 20 D HA -0.142 4.498 4.640 -0.000 0.000 0.211 20 D C 1.759 178.038 176.300 -0.036 0.000 0.977 20 D CA 0.753 54.734 54.000 -0.031 0.000 0.894 20 D CB 0.062 40.852 40.800 -0.017 0.000 0.910 20 D HN 0.478 nan 8.370 nan 0.000 0.490 21 Q N -0.396 119.383 119.800 -0.034 0.000 2.263 21 Q HA 0.038 4.378 4.340 -0.000 0.000 0.196 21 Q C 2.080 177.933 176.000 -0.246 0.000 0.965 21 Q CA 0.249 56.037 55.803 -0.025 0.000 0.851 21 Q CB 0.186 28.990 28.738 0.111 0.000 0.948 21 Q HN 0.068 nan 8.270 nan 0.000 0.516 22 K N 0.641 120.808 120.400 -0.390 0.000 2.009 22 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 22 K C 2.190 178.545 176.600 -0.410 0.000 1.049 22 K CA 1.725 57.566 56.287 -0.743 0.000 0.929 22 K CB -0.012 32.239 32.500 -0.415 0.000 0.714 22 K HN -0.012 nan 8.250 nan 0.000 0.440 23 S N 0.404 115.978 115.700 -0.210 0.000 2.382 23 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 23 S C 1.948 176.489 174.600 -0.099 0.000 1.027 23 S CA 1.083 59.210 58.200 -0.123 0.000 0.991 23 S CB -0.256 62.895 63.200 -0.081 0.000 0.823 23 S HN 0.520 nan 8.310 nan 0.000 0.469 24 A N 0.674 123.435 122.820 -0.099 0.000 1.858 24 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 24 A C 1.934 179.490 177.584 -0.047 0.000 1.190 24 A CA 1.671 53.664 52.037 -0.073 0.000 0.617 24 A CB -1.139 17.824 19.000 -0.061 0.000 0.827 24 A HN 0.559 nan 8.150 nan 0.000 0.443 25 Y N 0.604 120.793 120.300 -0.184 0.000 2.128 25 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 25 Y C 2.713 178.557 175.900 -0.093 0.000 1.154 25 Y CA 1.605 59.633 58.100 -0.120 0.000 1.149 25 Y CB -0.462 37.898 38.460 -0.167 0.000 0.976 25 Y HN 0.330 nan 8.280 nan 0.000 0.505 26 A N 0.136 122.983 122.820 0.045 0.000 1.883 26 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 26 A C 2.359 179.925 177.584 -0.030 0.000 1.186 26 A CA 1.848 53.896 52.037 0.018 0.000 0.624 26 A CB -1.214 17.780 19.000 -0.010 0.000 0.822 26 A HN 0.584 nan 8.150 nan 0.000 0.444 27 L N -0.840 120.357 121.223 -0.043 0.000 2.046 27 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 27 L C 2.756 179.605 176.870 -0.036 0.000 1.077 27 L CA 1.257 56.077 54.840 -0.034 0.000 0.747 27 L CB -0.632 41.407 42.059 -0.033 0.000 0.896 27 L HN 0.519 nan 8.230 nan 0.000 0.432 28 G N -1.094 107.659 108.800 -0.079 0.000 2.421 28 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 28 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 28 G C 1.702 176.532 174.900 -0.117 0.000 1.171 28 G CA 0.711 45.758 45.100 -0.089 0.000 0.775 28 G HN 0.507 nan 8.290 nan 0.000 0.543 29 A N 0.657 123.350 122.820 -0.212 0.000 1.948 29 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 29 A C 2.643 180.205 177.584 -0.037 0.000 1.177 29 A CA 2.522 54.463 52.037 -0.160 0.000 0.636 29 A CB -0.828 18.094 19.000 -0.130 0.000 0.815 29 A HN 0.481 nan 8.150 nan 0.000 0.449 30 S N -1.031 114.659 115.700 -0.015 0.000 2.402 30 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 30 S C 1.883 176.518 174.600 0.059 0.000 1.021 30 S CA 1.394 59.609 58.200 0.025 0.000 0.974 30 S CB -0.403 62.804 63.200 0.012 0.000 0.800 30 S HN 0.538 nan 8.310 nan 0.000 0.484 31 L N 1.678 122.928 121.223 0.044 0.000 2.072 31 L HA 0.266 4.606 4.340 -0.000 0.000 0.205 31 L C 2.254 179.197 176.870 0.122 0.000 1.079 31 L CA 2.078 56.967 54.840 0.081 0.000 0.752 31 L CB -1.431 40.666 42.059 0.064 0.000 0.906 31 L HN 0.315 nan 8.230 nan 0.000 0.436 32 G N -0.202 108.634 108.800 0.060 0.000 2.545 32 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.217 32 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.217 32 G C 1.635 176.569 174.900 0.057 0.000 1.218 32 G CA 1.132 46.258 45.100 0.043 0.000 0.787 32 G HN 0.463 nan 8.290 nan 0.000 0.571 33 R N 0.247 120.779 120.500 0.054 0.000 2.191 33 R HA -0.239 4.101 4.340 -0.000 0.000 0.248 33 R C 1.535 177.877 176.300 0.069 0.000 1.127 33 R CA 1.552 57.686 56.100 0.056 0.000 0.943 33 R CB -1.518 28.823 30.300 0.069 0.000 0.891 33 R HN 0.405 nan 8.270 nan 0.000 0.439 37 N N 1.532 120.161 118.700 -0.117 0.000 2.104 37 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 37 N C 1.737 177.142 175.510 -0.176 0.000 1.024 37 N CA 1.822 54.791 53.050 -0.134 0.000 0.853 37 N CB -0.321 38.081 38.487 -0.141 0.000 1.008 37 N HN 0.103 nan 8.380 nan 0.000 0.424 38 S N 0.839 116.364 115.700 -0.292 0.000 2.348 38 S HA 0.000 4.470 4.470 -0.000 0.000 0.221 38 S C 2.067 176.602 174.600 -0.108 0.000 1.033 38 S CA 0.673 58.721 58.200 -0.254 0.000 1.010 38 S CB -0.316 62.659 63.200 -0.374 0.000 0.891 38 S HN 0.242 nan 8.310 nan 0.000 0.442 39 L N 1.157 122.330 121.223 -0.083 0.000 2.081 39 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 39 L C 2.767 179.621 176.870 -0.026 0.000 1.080 39 L CA 1.670 56.491 54.840 -0.032 0.000 0.754 39 L CB -0.499 41.541 42.059 -0.031 0.000 0.893 39 L HN 0.368 nan 8.230 nan 0.000 0.433 40 K N -0.204 120.170 120.400 -0.044 0.000 2.147 40 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 40 K C 1.931 178.512 176.600 -0.032 0.000 1.049 40 K CA 1.078 57.344 56.287 -0.034 0.000 0.936 40 K CB 0.193 32.669 32.500 -0.040 0.000 0.722 40 K HN 0.295 nan 8.250 nan 0.000 0.446 41 E N 0.383 120.559 120.200 -0.041 0.000 2.170 41 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 41 E C 1.970 178.556 176.600 -0.024 0.000 0.981 41 E CA 0.804 57.182 56.400 -0.036 0.000 0.830 41 E CB 0.040 29.712 29.700 -0.047 0.000 0.775 41 E HN 0.430 nan 8.360 nan 0.000 0.470 42 Q N 0.825 120.621 119.800 -0.007 0.000 2.124 42 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 42 Q C 1.877 177.883 176.000 0.011 0.000 0.977 42 Q CA 1.144 56.956 55.803 0.016 0.000 0.850 42 Q CB -0.096 28.690 28.738 0.080 0.000 0.901 42 Q HN 0.339 nan 8.270 nan 0.000 0.429 43 E N 0.877 121.081 120.200 0.006 0.000 2.204 43 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 43 E C 1.636 178.233 176.600 -0.004 0.000 0.990 43 E CA 0.710 57.112 56.400 0.003 0.000 0.821 43 E CB 0.037 29.737 29.700 -0.001 0.000 0.750 43 E HN 0.224 nan 8.360 nan 0.000 0.477 44 K N 0.279 120.672 120.400 -0.011 0.000 2.281 44 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 44 K C 1.340 177.930 176.600 -0.016 0.000 1.046 44 K CA 0.800 57.077 56.287 -0.016 0.000 0.938 44 K CB 0.071 32.557 32.500 -0.022 0.000 0.737 44 K HN 0.192 nan 8.250 nan 0.000 0.458 45 L N -0.882 120.332 121.223 -0.015 0.000 2.769 45 L HA 0.255 4.595 4.340 -0.000 0.000 0.240 45 L C 0.927 177.792 176.870 -0.008 0.000 1.163 45 L CA -0.034 54.796 54.840 -0.018 0.000 0.962 45 L CB 0.494 42.534 42.059 -0.032 0.000 1.258 45 L HN 0.236 nan 8.230 nan 0.000 0.513 46 G N 1.276 110.075 108.800 -0.001 0.000 2.155 46 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 46 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 46 G C 0.217 175.128 174.900 0.018 0.000 0.983 46 G CA 0.013 45.117 45.100 0.006 0.000 0.676 46 G HN 0.356 nan 8.290 nan 0.000 0.528 47 I N 0.616 121.202 120.570 0.027 0.000 2.301 47 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 47 I C 0.370 176.529 176.117 0.070 0.000 1.046 47 I CA -0.075 61.263 61.300 0.064 0.000 1.282 47 I CB 1.140 39.191 38.000 0.085 0.000 1.409 47 I HN -0.054 nan 8.210 nan 0.000 0.484 48 K N 7.476 127.912 120.400 0.060 0.000 2.527 48 K HA 0.484 4.804 4.320 -0.000 0.000 0.240 48 K C -0.778 175.836 176.600 0.024 0.000 0.989 48 K CA -0.489 55.820 56.287 0.036 0.000 0.985 48 K CB 1.283 33.795 32.500 0.020 0.000 1.221 48 K HN 0.505 nan 8.250 nan 0.000 0.458 49 L N 1.608 122.837 121.223 0.010 0.000 2.439 49 L HA 0.097 4.437 4.340 -0.000 0.000 0.269 49 L C 0.693 177.539 176.870 -0.040 0.000 1.179 49 L CA -0.304 54.510 54.840 -0.043 0.000 0.828 49 L CB 0.438 42.437 42.059 -0.100 0.000 1.106 49 L HN 0.562 nan 8.230 nan 0.000 0.467 50 D N 2.419 122.788 120.400 -0.052 0.000 2.349 50 D HA -0.014 4.626 4.640 -0.000 0.000 0.266 50 D C 0.726 177.001 176.300 -0.041 0.000 1.293 50 D CA 0.208 54.185 54.000 -0.039 0.000 0.926 50 D CB 0.913 41.689 40.800 -0.040 0.000 1.090 50 D HN 0.431 nan 8.370 nan 0.000 0.502 51 K N 2.676 123.059 120.400 -0.028 0.000 2.155 51 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 51 K C 1.319 177.907 176.600 -0.020 0.000 1.052 51 K CA 0.558 56.830 56.287 -0.024 0.000 0.948 51 K CB 0.381 32.872 32.500 -0.015 0.000 0.728 51 K HN 0.439 nan 8.250 nan 0.000 0.448 52 D N 0.966 121.355 120.400 -0.017 0.000 2.117 52 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 52 D C 2.050 178.339 176.300 -0.019 0.000 0.987 52 D CA 1.116 55.108 54.000 -0.013 0.000 0.829 52 D CB 0.175 40.970 40.800 -0.009 0.000 0.961 52 D HN 0.176 nan 8.370 nan 0.000 0.460 53 Q N 0.335 120.117 119.800 -0.029 0.000 2.119 53 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 53 Q C 2.390 178.364 176.000 -0.045 0.000 0.972 53 Q CA 0.339 56.120 55.803 -0.037 0.000 0.847 53 Q CB -0.449 28.261 28.738 -0.047 0.000 0.903 53 Q HN 0.271 nan 8.270 nan 0.000 0.433 54 L N 0.551 121.743 121.223 -0.050 0.000 2.042 54 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 54 L C 2.045 178.894 176.870 -0.034 0.000 1.076 54 L CA 1.422 56.230 54.840 -0.053 0.000 0.749 54 L CB -0.544 41.484 42.059 -0.052 0.000 0.893 54 L HN 0.064 nan 8.230 nan 0.000 0.432 55 I N -0.138 120.420 120.570 -0.019 0.000 2.252 55 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 55 I C 2.582 178.698 176.117 -0.001 0.000 1.102 55 I CA 1.496 62.794 61.300 -0.003 0.000 1.385 55 I CB -0.951 37.053 38.000 0.006 0.000 1.064 55 I HN 0.314 nan 8.210 nan 0.000 0.414 56 A N 0.171 122.987 122.820 -0.008 0.000 1.940 56 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 56 A C 2.476 180.052 177.584 -0.013 0.000 1.176 56 A CA 1.853 53.887 52.037 -0.005 0.000 0.631 56 A CB -1.553 17.442 19.000 -0.009 0.000 0.814 56 A HN 0.458 nan 8.150 nan 0.000 0.446 57 G N -0.701 108.080 108.800 -0.032 0.000 2.422 57 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 57 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 57 G C 1.498 176.358 174.900 -0.067 0.000 1.146 57 G CA 1.194 46.264 45.100 -0.049 0.000 0.769 57 G HN 0.319 nan 8.290 nan 0.000 0.547 58 V N 0.440 120.316 119.914 -0.063 0.000 2.307 58 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 58 V C 2.909 178.994 176.094 -0.014 0.000 1.045 58 V CA 2.259 64.499 62.300 -0.100 0.000 1.024 58 V CB -0.608 31.193 31.823 -0.037 0.000 0.651 58 V HN 0.420 nan 8.190 nan 0.000 0.449 59 Q N -0.395 119.441 119.800 0.059 0.000 2.020 59 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 59 Q C 2.120 178.173 176.000 0.089 0.000 0.982 59 Q CA 1.904 57.775 55.803 0.114 0.000 0.838 59 Q CB -0.315 28.467 28.738 0.073 0.000 0.899 59 Q HN 0.581 nan 8.270 nan 0.000 0.423 60 D N 0.485 120.906 120.400 0.035 0.000 2.116 60 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 60 D C 1.754 178.065 176.300 0.018 0.000 0.998 60 D CA 1.641 55.653 54.000 0.021 0.000 0.836 60 D CB -0.303 40.496 40.800 -0.002 0.000 0.951 60 D HN 0.311 nan 8.370 nan 0.000 0.449 61 A N -0.149 122.658 122.820 -0.023 0.000 1.898 61 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 61 A C 2.207 179.802 177.584 0.018 0.000 1.181 61 A CA 0.791 52.795 52.037 -0.054 0.000 0.620 61 A CB -1.096 17.807 19.000 -0.162 0.000 0.819 61 A HN 0.259 nan 8.150 nan 0.000 0.442 62 F N -0.381 119.563 119.950 -0.010 0.000 2.408 62 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 62 F C 2.211 178.007 175.800 -0.006 0.000 1.090 62 F CA 0.472 58.466 58.000 -0.009 0.000 1.427 62 F CB 0.211 39.205 39.000 -0.010 0.000 1.070 62 F HN 0.324 nan 8.300 nan 0.000 0.549 63 A N -0.975 121.952 122.820 0.179 0.000 2.503 63 A HA 0.144 4.464 4.320 -0.000 0.000 0.263 63 A C 0.140 177.763 177.584 0.065 0.000 1.258 63 A CA -0.008 52.089 52.037 0.100 0.000 0.936 63 A CB -0.082 18.962 19.000 0.073 0.000 1.070 63 A HN 0.361 nan 8.150 nan 0.000 0.522 64 D N -0.256 120.181 120.400 0.062 0.000 2.800 64 D HA -0.143 4.497 4.640 -0.000 0.000 0.232 64 D C -0.081 176.231 176.300 0.021 0.000 1.137 64 D CA 1.284 55.304 54.000 0.034 0.000 0.718 64 D CB -1.423 39.397 40.800 0.033 0.000 1.084 64 D HN 0.648 nan 8.370 nan 0.000 0.432 65 K N 0.030 120.440 120.400 0.018 0.000 3.084 65 K HA 0.159 4.479 4.320 -0.000 0.000 0.210 65 K C 0.047 176.647 176.600 0.001 0.000 1.137 65 K CA -0.262 56.031 56.287 0.010 0.000 1.010 65 K CB 1.314 33.822 32.500 0.013 0.000 0.806 65 K HN 0.053 nan 8.250 nan 0.000 0.460 66 S N 1.119 116.816 115.700 -0.006 0.000 2.546 66 S HA 0.012 4.482 4.470 -0.000 0.000 0.290 66 S C 0.827 175.419 174.600 -0.012 0.000 1.290 66 S CA 0.092 58.282 58.200 -0.016 0.000 1.069 66 S CB 0.494 63.680 63.200 -0.024 0.000 0.846 66 S HN 0.326 nan 8.310 nan 0.000 0.495 67 K N 3.467 123.858 120.400 -0.014 0.000 2.487 67 K HA 0.244 4.564 4.320 -0.000 0.000 0.192 67 K C -0.182 176.410 176.600 -0.014 0.000 1.027 67 K CA 0.415 56.695 56.287 -0.012 0.000 1.054 67 K CB 0.003 32.495 32.500 -0.012 0.000 0.824 67 K HN 0.522 nan 8.250 nan 0.000 0.510 68 L N 0.856 122.069 121.223 -0.017 0.000 2.362 68 L HA 0.248 4.588 4.340 -0.000 0.000 0.271 68 L C 0.236 177.097 176.870 -0.015 0.000 1.002 68 L CA -0.949 53.881 54.840 -0.017 0.000 0.818 68 L CB 1.955 44.002 42.059 -0.021 0.000 1.298 68 L HN 0.020 nan 8.230 nan 0.000 0.420 69 S N -0.466 115.227 115.700 -0.011 0.000 2.589 69 S HA 0.065 4.534 4.470 -0.000 0.000 0.265 69 S C 0.500 175.093 174.600 -0.011 0.000 1.342 69 S CA -0.642 57.552 58.200 -0.010 0.000 1.005 69 S CB 1.041 64.237 63.200 -0.007 0.000 0.909 69 S HN 0.598 nan 8.310 nan 0.000 0.555 70 D N 0.522 120.915 120.400 -0.010 0.000 2.149 70 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 70 D C 1.928 178.224 176.300 -0.008 0.000 0.990 70 D CA 1.681 55.674 54.000 -0.011 0.000 0.839 70 D CB -0.347 40.448 40.800 -0.009 0.000 0.948 70 D HN 0.830 nan 8.370 nan 0.000 0.460 71 Q N 0.456 120.253 119.800 -0.005 0.000 2.119 71 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 71 Q C 1.740 177.739 176.000 -0.002 0.000 0.972 71 Q CA 1.134 56.936 55.803 -0.003 0.000 0.847 71 Q CB 0.122 28.859 28.738 -0.002 0.000 0.903 71 Q HN 0.283 nan 8.270 nan 0.000 0.433 72 E N 0.256 120.453 120.200 -0.004 0.000 2.106 72 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 72 E C 1.991 178.588 176.600 -0.005 0.000 0.984 72 E CA 1.107 57.505 56.400 -0.004 0.000 0.806 72 E CB -0.002 29.694 29.700 -0.007 0.000 0.750 72 E HN 0.447 nan 8.360 nan 0.000 0.458 73 I N 1.131 121.695 120.570 -0.010 0.000 2.202 73 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 73 I C 2.695 178.811 176.117 -0.002 0.000 1.091 73 I CA 1.206 62.498 61.300 -0.012 0.000 1.368 73 I CB -0.231 37.757 38.000 -0.021 0.000 1.058 73 I HN 0.141 nan 8.210 nan 0.000 0.410 74 E N 0.975 121.175 120.200 0.000 0.000 2.049 74 E HA -0.304 4.046 4.350 -0.000 0.000 0.198 74 E C 2.176 178.786 176.600 0.016 0.000 1.007 74 E CA 1.665 58.069 56.400 0.007 0.000 0.809 74 E CB -0.034 29.668 29.700 0.003 0.000 0.749 74 E HN 0.527 nan 8.360 nan 0.000 0.450 75 Q N -0.519 119.289 119.800 0.014 0.000 2.123 75 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 75 Q C 2.283 178.302 176.000 0.031 0.000 0.966 75 Q CA 1.666 57.480 55.803 0.019 0.000 0.845 75 Q CB 0.063 28.808 28.738 0.013 0.000 0.907 75 Q HN 0.300 nan 8.270 nan 0.000 0.439 76 T N 1.749 116.320 114.554 0.028 0.000 2.777 76 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 76 T C 1.894 176.642 174.700 0.079 0.000 1.040 76 T CA 0.747 62.870 62.100 0.039 0.000 1.141 76 T CB -0.098 68.775 68.868 0.008 0.000 0.868 76 T HN 0.164 nan 8.240 nan 0.000 0.444 77 L N 0.797 122.060 121.223 0.068 0.000 2.056 77 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 77 L C 2.884 179.829 176.870 0.124 0.000 1.078 77 L CA 1.433 56.342 54.840 0.115 0.000 0.749 77 L CB -0.705 41.398 42.059 0.073 0.000 0.901 77 L HN 0.370 nan 8.230 nan 0.000 0.433 78 Q N 0.085 119.928 119.800 0.072 0.000 2.077 78 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 78 Q C 2.242 178.272 176.000 0.050 0.000 0.989 78 Q CA 2.227 58.059 55.803 0.049 0.000 0.853 78 Q CB -0.039 28.717 28.738 0.030 0.000 0.907 78 Q HN 0.522 nan 8.270 nan 0.000 0.418 79 A N -0.127 122.732 122.820 0.066 0.000 1.930 79 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 79 A C 1.788 179.421 177.584 0.083 0.000 1.175 79 A CA 1.062 53.134 52.037 0.059 0.000 0.627 79 A CB -0.794 18.242 19.000 0.061 0.000 0.815 79 A HN 0.592 nan 8.150 nan 0.000 0.443 80 F N 1.068 121.015 119.950 -0.006 0.000 2.146 80 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 80 F C 2.096 177.892 175.800 -0.006 0.000 1.096 80 F CA 1.914 59.910 58.000 -0.006 0.000 1.275 80 F CB -0.030 38.966 39.000 -0.007 0.000 1.008 80 F HN 0.211 nan 8.300 nan 0.000 0.480 81 E N 0.428 120.574 120.200 -0.090 0.000 2.274 81 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 81 E C 2.344 178.844 176.600 -0.166 0.000 0.996 81 E CA 0.891 57.186 56.400 -0.175 0.000 0.840 81 E CB -0.620 29.069 29.700 -0.018 0.000 0.772 81 E HN 0.500 nan 8.360 nan 0.000 0.491 82 A N 1.588 124.344 122.820 -0.108 0.000 1.898 82 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 82 A C 2.228 179.737 177.584 -0.126 0.000 1.181 82 A CA 1.446 53.431 52.037 -0.087 0.000 0.620 82 A CB -0.424 18.550 19.000 -0.044 0.000 0.819 82 A HN 0.146 nan 8.150 nan 0.000 0.442 83 R N -0.178 120.220 120.500 -0.171 0.000 2.080 83 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 83 R C 1.901 178.053 176.300 -0.247 0.000 1.137 83 R CA 2.059 58.047 56.100 -0.187 0.000 0.943 83 R CB -0.531 29.659 30.300 -0.184 0.000 0.846 83 R HN 0.264 nan 8.270 nan 0.000 0.431 84 V N 1.397 121.066 119.914 -0.408 0.000 2.261 84 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 84 V C 2.303 178.284 176.094 -0.188 0.000 1.047 84 V CA 2.181 64.276 62.300 -0.342 0.000 1.015 84 V CB -0.467 31.087 31.823 -0.448 0.000 0.642 84 V HN 0.383 nan 8.190 nan 0.000 0.446 85 K N 0.167 120.471 120.400 -0.160 0.000 2.057 85 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 85 K C 2.492 179.043 176.600 -0.081 0.000 1.049 85 K CA 1.610 57.836 56.287 -0.100 0.000 0.931 85 K CB -0.376 32.077 32.500 -0.079 0.000 0.714 85 K HN 0.452 nan 8.250 nan 0.000 0.440 86 S N 0.207 115.856 115.700 -0.085 0.000 2.383 86 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 86 S C 2.117 176.681 174.600 -0.060 0.000 1.026 86 S CA 1.749 59.911 58.200 -0.063 0.000 0.981 86 S CB -0.219 62.947 63.200 -0.056 0.000 0.818 86 S HN 0.261 nan 8.310 nan 0.000 0.472 87 S N 0.591 116.245 115.700 -0.076 0.000 2.383 87 S HA 0.121 4.591 4.470 -0.000 0.000 0.227 87 S C 2.054 176.621 174.600 -0.054 0.000 1.026 87 S CA 1.193 59.355 58.200 -0.062 0.000 0.981 87 S CB -0.724 62.434 63.200 -0.070 0.000 0.818 87 S HN 0.726 nan 8.310 nan 0.000 0.472 88 A N 0.998 123.780 122.820 -0.063 0.000 1.929 88 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 88 A C 2.092 179.651 177.584 -0.041 0.000 1.176 88 A CA 1.721 53.727 52.037 -0.052 0.000 0.628 88 A CB -0.877 18.089 19.000 -0.058 0.000 0.816 88 A HN 0.740 nan 8.150 nan 0.000 0.444 89 Q N 0.069 119.844 119.800 -0.041 0.000 2.046 89 Q HA 0.018 4.357 4.340 -0.000 0.000 0.200 89 Q C 1.997 177.981 176.000 -0.027 0.000 0.975 89 Q CA 2.194 57.977 55.803 -0.033 0.000 0.836 89 Q CB -0.579 28.140 28.738 -0.032 0.000 0.896 89 Q HN 0.445 nan 8.270 nan 0.000 0.428 90 A N 1.222 124.025 122.820 -0.028 0.000 1.883 90 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 90 A C 1.445 179.016 177.584 -0.021 0.000 1.186 90 A CA 1.410 53.433 52.037 -0.022 0.000 0.624 90 A CB -0.747 18.240 19.000 -0.022 0.000 0.822 90 A HN 0.509 nan 8.150 nan 0.000 0.444 94 K N 1.106 121.500 120.400 -0.010 0.000 2.062 94 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 94 K C 0.871 177.467 176.600 -0.007 0.000 1.051 94 K CA 1.841 58.124 56.287 -0.007 0.000 0.941 94 K CB 0.050 32.546 32.500 -0.008 0.000 0.719 94 K HN 0.053 nan 8.250 nan 0.000 0.440 95 D N 0.715 121.109 120.400 -0.010 0.000 2.144 95 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 95 D C 1.743 178.038 176.300 -0.008 0.000 0.984 95 D CA 1.191 55.185 54.000 -0.011 0.000 0.834 95 D CB -0.140 40.651 40.800 -0.016 0.000 0.955 95 D HN 0.322 nan 8.370 nan 0.000 0.465 96 A N 1.024 123.839 122.820 -0.008 0.000 1.877 96 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 96 A C 2.313 179.897 177.584 0.001 0.000 1.186 96 A CA 2.260 54.294 52.037 -0.004 0.000 0.620 96 A CB -0.716 18.281 19.000 -0.004 0.000 0.822 96 A HN 0.243 nan 8.150 nan 0.000 0.443 97 A N -0.155 122.666 122.820 0.001 0.000 1.897 97 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 97 A C 1.778 179.366 177.584 0.007 0.000 1.181 97 A CA 1.722 53.762 52.037 0.005 0.000 0.620 97 A CB -0.512 18.490 19.000 0.003 0.000 0.821 97 A HN 0.464 nan 8.150 nan 0.000 0.443 98 D N 0.377 120.780 120.400 0.005 0.000 2.097 98 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 98 D C 1.455 177.761 176.300 0.009 0.000 0.989 98 D CA 1.230 55.234 54.000 0.007 0.000 0.827 98 D CB -0.404 40.398 40.800 0.003 0.000 0.966 98 D HN 0.338 nan 8.370 nan 0.000 0.456 99 N N 0.654 119.356 118.700 0.003 0.000 2.331 99 N HA -0.127 4.613 4.740 -0.000 0.000 0.180 99 N C 1.706 177.222 175.510 0.009 0.000 1.019 99 N CA 0.536 53.586 53.050 0.000 0.000 0.881 99 N CB -0.072 38.410 38.487 -0.009 0.000 0.972 99 N HN 0.249 nan 8.380 nan 0.000 0.435 100 E N 1.061 121.269 120.200 0.013 0.000 2.072 100 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 100 E C 1.771 178.389 176.600 0.030 0.000 0.985 100 E CA 1.223 57.636 56.400 0.021 0.000 0.801 100 E CB -0.209 29.502 29.700 0.018 0.000 0.750 100 E HN 0.274 nan 8.360 nan 0.000 0.452 101 A N 0.568 123.405 122.820 0.028 0.000 1.897 101 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 101 A C 2.062 179.675 177.584 0.048 0.000 1.181 101 A CA 1.623 53.681 52.037 0.035 0.000 0.620 101 A CB -0.371 18.646 19.000 0.028 0.000 0.821 101 A HN 0.173 nan 8.150 nan 0.000 0.443 102 K N -0.478 119.948 120.400 0.044 0.000 2.097 102 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 102 K C 2.081 178.734 176.600 0.088 0.000 1.049 102 K CA 1.079 57.402 56.287 0.061 0.000 0.933 102 K CB -0.416 32.108 32.500 0.040 0.000 0.717 102 K HN 0.457 nan 8.250 nan 0.000 0.442 103 G N 1.600 110.435 108.800 0.058 0.000 2.421 103 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.216 103 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.216 103 G C 1.415 176.391 174.900 0.128 0.000 1.171 103 G CA 0.873 46.012 45.100 0.065 0.000 0.775 103 G HN 0.217 nan 8.290 nan 0.000 0.543 104 K N 0.416 120.875 120.400 0.097 0.000 2.032 104 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 104 K C 2.385 179.055 176.600 0.116 0.000 1.048 104 K CA 1.819 58.164 56.287 0.097 0.000 0.927 104 K CB -0.236 32.303 32.500 0.066 0.000 0.712 104 K HN 0.454 nan 8.250 nan 0.000 0.441 105 E N -0.699 119.569 120.200 0.112 0.000 2.118 105 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 105 E C 1.924 178.608 176.600 0.140 0.000 0.992 105 E CA 1.362 57.824 56.400 0.103 0.000 0.804 105 E CB -0.236 29.517 29.700 0.088 0.000 0.741 105 E HN 0.449 nan 8.360 nan 0.000 0.458 106 Y N 0.992 121.324 120.300 0.053 0.000 2.200 106 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 106 Y C 2.182 178.146 175.900 0.107 0.000 1.137 106 Y CA 1.700 59.839 58.100 0.064 0.000 1.163 106 Y CB 0.021 38.505 38.460 0.041 0.000 0.988 106 Y HN -0.085 nan 8.280 nan 0.000 0.518 107 R N -0.020 120.686 120.500 0.343 0.000 2.075 107 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 107 R C 2.095 178.488 176.300 0.156 0.000 1.126 107 R CA 1.398 57.668 56.100 0.285 0.000 0.963 107 R CB -0.241 30.199 30.300 0.234 0.000 0.858 107 R HN 0.367 nan 8.270 nan 0.000 0.435 108 E N 0.885 121.146 120.200 0.101 0.000 2.085 108 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 108 E C 1.830 178.436 176.600 0.009 0.000 0.994 108 E CA 1.171 57.599 56.400 0.046 0.000 0.801 108 E CB -0.071 29.652 29.700 0.039 0.000 0.743 108 E HN 0.285 nan 8.360 nan 0.000 0.453 109 K N -0.084 120.313 120.400 -0.005 0.000 2.001 109 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 109 K C 2.173 178.750 176.600 -0.039 0.000 1.048 109 K CA 0.947 57.209 56.287 -0.041 0.000 0.932 109 K CB -0.294 32.162 32.500 -0.073 0.000 0.715 109 K HN 0.008 nan 8.250 nan 0.000 0.437 110 F N 1.576 121.398 119.950 -0.213 0.000 2.171 110 F HA -0.074 4.453 4.527 -0.000 0.000 0.300 110 F C 1.916 177.657 175.800 -0.098 0.000 1.090 110 F CA 1.316 59.205 58.000 -0.185 0.000 1.293 110 F CB -0.522 38.346 39.000 -0.220 0.000 1.013 110 F HN 0.119 nan 8.300 nan 0.000 0.486 111 A N -0.135 122.593 122.820 -0.154 0.000 2.070 111 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 111 A C 2.168 179.608 177.584 -0.240 0.000 1.159 111 A CA 1.495 53.397 52.037 -0.225 0.000 0.656 111 A CB -0.654 18.305 19.000 -0.069 0.000 0.800 111 A HN 0.475 nan 8.150 nan 0.000 0.453 112 K N 0.041 120.329 120.400 -0.187 0.000 2.418 112 K HA 0.049 4.368 4.320 -0.000 0.000 0.195 112 K C 0.173 176.664 176.600 -0.181 0.000 1.035 112 K CA 0.134 56.331 56.287 -0.150 0.000 1.003 112 K CB 0.153 32.596 32.500 -0.095 0.000 0.793 112 K HN 0.613 nan 8.250 nan 0.000 0.494 113 E N 1.572 121.612 120.200 -0.267 0.000 2.392 113 E HA 0.008 4.358 4.350 -0.000 0.000 0.256 113 E C -0.319 176.144 176.600 -0.229 0.000 1.145 113 E CA -0.190 56.067 56.400 -0.238 0.000 0.929 113 E CB 0.636 30.177 29.700 -0.265 0.000 0.998 113 E HN -0.034 nan 8.360 nan 0.000 0.442 114 K N 0.407 120.716 120.400 -0.151 0.000 2.448 114 K HA 0.015 4.335 4.320 -0.000 0.000 0.278 114 K C 0.709 177.228 176.600 -0.135 0.000 1.009 114 K CA 0.943 57.158 56.287 -0.120 0.000 0.995 114 K CB 0.077 32.533 32.500 -0.074 0.000 0.917 114 K HN 0.680 nan 8.250 nan 0.000 0.481 115 G N 1.940 110.664 108.800 -0.125 0.000 2.189 115 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 115 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 115 G C -0.075 174.712 174.900 -0.189 0.000 0.975 115 G CA 0.327 45.356 45.100 -0.119 0.000 0.644 115 G HN 0.505 nan 8.290 nan 0.000 0.537 116 V N 0.420 120.164 119.914 -0.284 0.000 2.539 116 V HA 0.654 4.774 4.120 -0.000 0.000 0.292 116 V C 0.455 176.309 176.094 -0.400 0.000 1.045 116 V CA -0.264 61.789 62.300 -0.413 0.000 0.945 116 V CB 1.700 33.096 31.823 -0.713 0.000 0.993 116 V HN 0.330 nan 8.190 nan 0.000 0.464 117 K N 1.537 121.610 120.400 -0.546 0.000 2.385 117 K HA 0.687 5.007 4.320 -0.000 0.000 0.248 117 K C -1.012 175.304 176.600 -0.473 0.000 0.955 117 K CA -0.702 55.251 56.287 -0.557 0.000 0.816 117 K CB 2.358 34.395 32.500 -0.772 0.000 1.250 117 K HN 0.658 nan 8.250 nan 0.000 0.434 118 T N 1.168 115.595 114.554 -0.212 0.000 2.786 118 T HA 0.227 4.577 4.350 -0.000 0.000 0.283 118 T C -0.137 174.604 174.700 0.068 0.000 0.992 118 T CA -0.694 61.385 62.100 -0.035 0.000 0.954 118 T CB 1.202 70.057 68.868 -0.022 0.000 0.934 118 T HN 0.677 nan 8.240 nan 0.000 0.440 119 S N 1.886 117.699 115.700 0.189 0.000 2.655 119 S HA 0.248 4.717 4.470 -0.000 0.000 0.265 119 S C 1.860 176.518 174.600 0.095 0.000 1.240 119 S CA -0.090 58.218 58.200 0.179 0.000 0.986 119 S CB 0.844 64.162 63.200 0.197 0.000 0.985 119 S HN 0.734 nan 8.310 nan 0.000 0.562 120 S N -0.162 115.580 115.700 0.071 0.000 2.465 120 S HA -0.129 4.341 4.470 -0.000 0.000 0.241 120 S C 1.510 176.135 174.600 0.042 0.000 1.000 120 S CA 1.307 59.534 58.200 0.046 0.000 0.964 120 S CB -1.511 61.710 63.200 0.035 0.000 0.763 120 S HN 1.059 nan 8.310 nan 0.000 0.512 121 T N -3.724 110.860 114.554 0.050 0.000 3.086 121 T HA 0.552 4.902 4.350 -0.000 0.000 0.250 121 T C 1.572 176.303 174.700 0.052 0.000 1.074 121 T CA 0.566 62.691 62.100 0.042 0.000 0.988 121 T CB 0.047 68.936 68.868 0.036 0.000 0.988 121 T HN 1.125 nan 8.240 nan 0.000 0.530 122 G N 0.955 109.796 108.800 0.067 0.000 2.213 122 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 122 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 122 G C -0.115 174.848 174.900 0.106 0.000 0.991 122 G CA -0.103 45.042 45.100 0.075 0.000 0.629 122 G HN 0.730 nan 8.290 nan 0.000 0.517 123 L N 2.005 123.301 121.223 0.121 0.000 2.499 123 L HA 0.586 4.926 4.340 -0.000 0.000 0.273 123 L C 0.315 177.330 176.870 0.241 0.000 1.195 123 L CA -0.126 54.814 54.840 0.167 0.000 0.882 123 L CB 1.230 43.373 42.059 0.141 0.000 1.133 123 L HN 0.172 nan 8.230 nan 0.000 0.483 124 V N 6.996 127.065 119.914 0.258 0.000 2.417 124 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 124 V C -0.701 175.608 176.094 0.359 0.000 1.024 124 V CA -0.465 61.981 62.300 0.244 0.000 0.861 124 V CB 1.018 32.992 31.823 0.252 0.000 0.985 124 V HN 0.796 nan 8.190 nan 0.000 0.436 125 Y N 1.655 122.041 120.300 0.143 0.000 2.597 125 Y HA 0.759 5.309 4.550 -0.000 0.000 0.340 125 Y C -0.746 175.222 175.900 0.113 0.000 1.097 125 Y CA -1.355 56.832 58.100 0.145 0.000 1.037 125 Y CB 1.921 40.416 38.460 0.059 0.000 1.305 125 Y HN 0.550 nan 8.280 nan 0.000 0.463 126 Q N 2.569 122.519 119.800 0.251 0.000 2.337 126 Q HA 0.570 4.910 4.340 -0.000 0.000 0.264 126 Q C -1.888 174.221 176.000 0.183 0.000 1.007 126 Q CA -0.816 55.067 55.803 0.133 0.000 0.727 126 Q CB 1.906 30.761 28.738 0.195 0.000 1.256 126 Q HN 0.815 nan 8.270 nan 0.000 0.467 127 V N 4.839 124.860 119.914 0.178 0.000 2.529 127 V HA -0.005 4.114 4.120 -0.000 0.000 0.292 127 V C 0.902 177.050 176.094 0.090 0.000 1.028 127 V CA 0.285 62.672 62.300 0.145 0.000 1.074 127 V CB 1.087 32.993 31.823 0.137 0.000 0.958 127 V HN 0.794 nan 8.190 nan 0.000 0.481 128 V N 3.858 123.820 119.914 0.080 0.000 2.581 128 V HA 0.164 4.284 4.120 -0.000 0.000 0.240 128 V C 0.709 176.832 176.094 0.049 0.000 1.054 128 V CA 0.853 63.191 62.300 0.064 0.000 1.076 128 V CB 0.076 31.942 31.823 0.070 0.000 0.748 128 V HN 0.891 nan 8.190 nan 0.000 0.474 129 E N -0.866 119.362 120.200 0.047 0.000 2.224 129 E HA 0.576 4.926 4.350 -0.000 0.000 0.265 129 E C 0.426 177.046 176.600 0.033 0.000 0.878 129 E CA 0.205 56.627 56.400 0.037 0.000 0.759 129 E CB 2.082 31.803 29.700 0.035 0.000 1.164 129 E HN 0.177 nan 8.360 nan 0.000 0.414 130 A N 3.366 126.203 122.820 0.029 0.000 1.930 130 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 130 A C 1.205 178.800 177.584 0.017 0.000 1.175 130 A CA 1.440 53.492 52.037 0.025 0.000 0.627 130 A CB -0.833 18.180 19.000 0.022 0.000 0.815 130 A HN 0.926 nan 8.150 nan 0.000 0.443 131 G N -1.485 107.325 108.800 0.017 0.000 2.750 131 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.228 131 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.228 131 G C -0.261 174.644 174.900 0.010 0.000 1.367 131 G CA 0.200 45.307 45.100 0.013 0.000 0.871 131 G HN 0.938 nan 8.290 nan 0.000 0.560 132 K N -0.446 119.958 120.400 0.007 0.000 2.543 132 K HA 0.642 4.962 4.320 -0.000 0.000 0.255 132 K C 0.277 176.879 176.600 0.003 0.000 0.934 132 K CA 0.452 56.742 56.287 0.005 0.000 0.810 132 K CB 1.296 33.800 32.500 0.006 0.000 1.315 132 K HN 2.644 nan 8.250 nan 0.000 0.433 133 G N 1.900 110.701 108.800 0.002 0.000 2.250 133 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.252 133 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.252 133 G C -1.614 173.285 174.900 -0.001 0.000 1.325 133 G CA -0.860 44.240 45.100 -0.000 0.000 1.091 133 G HN 0.462 nan 8.290 nan 0.000 0.476 134 E N 0.591 120.790 120.200 -0.003 0.000 2.354 134 E HA 0.525 4.875 4.350 -0.000 0.000 0.269 134 E C 0.720 177.317 176.600 -0.005 0.000 1.036 134 E CA 0.213 56.611 56.400 -0.003 0.000 0.876 134 E CB 1.337 31.035 29.700 -0.003 0.000 1.009 134 E HN 1.166 nan 8.360 nan 0.000 0.416 135 A N 4.854 127.670 122.820 -0.006 0.000 2.522 135 A HA 0.245 4.565 4.320 -0.000 0.000 0.256 135 A C -2.017 175.562 177.584 -0.008 0.000 1.086 135 A CA -0.940 51.092 52.037 -0.009 0.000 0.763 135 A CB -0.577 18.418 19.000 -0.010 0.000 1.024 135 A HN 0.284 nan 8.150 nan 0.000 0.502 136 P HA 0.190 nan 4.420 nan 0.000 0.268 136 P C -0.373 176.927 177.300 -0.001 0.000 1.205 136 P CA 0.149 63.248 63.100 -0.002 0.000 0.771 136 P CB 0.559 32.259 31.700 0.001 0.000 0.858 137 K N 0.970 121.373 120.400 0.006 0.000 2.346 137 K HA 0.414 4.734 4.320 -0.000 0.000 0.238 137 K C -0.029 176.581 176.600 0.015 0.000 1.039 137 K CA -0.800 55.491 56.287 0.006 0.000 0.861 137 K CB 0.885 33.387 32.500 0.003 0.000 1.278 137 K HN 0.007 nan 8.250 nan 0.000 0.460 138 D N 0.861 121.268 120.400 0.013 0.000 2.133 138 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 138 D C 1.659 177.974 176.300 0.025 0.000 0.997 138 D CA 2.184 56.195 54.000 0.018 0.000 0.840 138 D CB -0.178 40.628 40.800 0.010 0.000 0.947 138 D HN 0.646 nan 8.370 nan 0.000 0.452 139 S N -0.166 115.545 115.700 0.018 0.000 2.593 139 S HA -0.000 4.470 4.470 -0.000 0.000 0.217 139 S C 0.483 175.095 174.600 0.021 0.000 0.966 139 S CA -0.367 57.844 58.200 0.019 0.000 0.914 139 S CB 0.247 63.454 63.200 0.012 0.000 0.776 139 S HN -0.060 nan 8.310 nan 0.000 0.523 140 D N 2.541 122.955 120.400 0.022 0.000 2.362 140 D HA 0.267 4.907 4.640 -0.000 0.000 0.242 140 D C -0.311 176.004 176.300 0.024 0.000 1.132 140 D CA 0.523 54.533 54.000 0.017 0.000 0.907 140 D CB 1.050 41.857 40.800 0.012 0.000 1.195 140 D HN 0.071 nan 8.370 nan 0.000 0.429 141 T N 0.778 115.332 114.554 -0.000 0.000 2.767 141 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 141 T C 0.087 174.742 174.700 -0.075 0.000 0.963 141 T CA -0.701 61.382 62.100 -0.028 0.000 1.019 141 T CB 0.865 69.710 68.868 -0.037 0.000 0.923 141 T HN 0.195 nan 8.240 nan 0.000 0.468 142 V N 1.670 121.492 119.914 -0.154 0.000 2.732 142 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 142 V C -0.452 175.421 176.094 -0.367 0.000 1.053 142 V CA -0.879 61.306 62.300 -0.191 0.000 0.957 142 V CB 1.735 33.498 31.823 -0.100 0.000 1.018 142 V HN 0.545 nan 8.190 nan 0.000 0.452 143 V N 4.127 123.902 119.914 -0.231 0.000 2.444 143 V HA 0.752 4.872 4.120 -0.000 0.000 0.294 143 V C -0.047 175.974 176.094 -0.122 0.000 1.022 143 V CA -0.145 62.029 62.300 -0.210 0.000 0.850 143 V CB 1.317 33.070 31.823 -0.116 0.000 0.992 143 V HN 1.153 nan 8.190 nan 0.000 0.426 144 V N 1.808 121.671 119.914 -0.085 0.000 3.078 144 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 144 V C -0.876 175.268 176.094 0.082 0.000 1.138 144 V CA -0.841 61.503 62.300 0.072 0.000 1.007 144 V CB 2.607 34.602 31.823 0.287 0.000 1.045 144 V HN 0.670 nan 8.190 nan 0.000 0.432 145 N N 1.597 120.314 118.700 0.028 0.000 2.405 145 N HA 0.739 5.478 4.740 -0.000 0.000 0.299 145 N C -1.289 174.250 175.510 0.049 0.000 1.075 145 N CA -0.124 52.783 53.050 -0.238 0.000 0.884 145 N CB 1.987 40.132 38.487 -0.569 0.000 1.194 145 N HN 1.004 nan 8.380 nan 0.000 0.491 146 Y N -1.558 118.684 120.300 -0.097 0.000 2.638 146 Y HA 0.582 5.132 4.550 -0.000 0.000 0.335 146 Y C -1.196 174.910 175.900 0.343 0.000 1.155 146 Y CA -1.172 57.091 58.100 0.271 0.000 1.046 146 Y CB 1.495 40.275 38.460 0.533 0.000 1.303 146 Y HN 0.265 nan 8.280 nan 0.000 0.460 147 K N 1.086 121.813 120.400 0.546 0.000 2.507 147 K HA 0.710 5.030 4.320 -0.000 0.000 0.251 147 K C -1.189 175.518 176.600 0.178 0.000 0.943 147 K CA -0.886 55.563 56.287 0.270 0.000 0.794 147 K CB 1.979 34.589 32.500 0.184 0.000 1.188 147 K HN 1.136 nan 8.250 nan 0.000 0.428 148 G N 1.997 110.660 108.800 -0.229 0.000 2.487 148 G HA2 0.500 4.460 3.960 -0.000 0.000 0.314 148 G HA3 0.500 4.460 3.960 -0.000 0.000 0.314 148 G C -0.779 173.223 174.900 -1.495 0.000 1.267 148 G CA -0.454 43.998 45.100 -1.079 0.000 0.937 148 G HN 0.558 nan 8.290 nan 0.000 0.481 149 T N 0.043 114.101 114.554 -0.827 0.000 2.896 149 T HA 0.692 5.042 4.350 -0.000 0.000 0.297 149 T C 0.026 174.742 174.700 0.027 0.000 1.108 149 T CA -0.840 61.046 62.100 -0.356 0.000 1.004 149 T CB 1.450 70.191 68.868 -0.211 0.000 1.159 149 T HN 0.322 nan 8.240 nan 0.000 0.499 150 L N 2.073 123.373 121.223 0.128 0.000 2.468 150 L HA 0.410 4.750 4.340 -0.000 0.000 0.254 150 L C 2.261 179.062 176.870 -0.114 0.000 1.171 150 L CA -1.008 53.855 54.840 0.040 0.000 0.809 150 L CB 0.495 42.581 42.059 0.044 0.000 1.155 150 L HN 0.822 nan 8.230 nan 0.000 0.473 151 I N -1.645 118.780 120.570 -0.241 0.000 2.850 151 I HA -0.173 3.997 4.170 -0.000 0.000 0.266 151 I C 1.164 177.168 176.117 -0.189 0.000 1.257 151 I CA 1.022 62.047 61.300 -0.458 0.000 1.465 151 I CB -0.441 37.092 38.000 -0.778 0.000 1.091 151 I HN 0.704 nan 8.210 nan 0.000 0.467 152 D N 0.920 121.266 120.400 -0.091 0.000 2.325 152 D HA 0.158 4.797 4.640 -0.000 0.000 0.225 152 D C 1.611 177.903 176.300 -0.013 0.000 1.096 152 D CA 0.400 54.384 54.000 -0.026 0.000 0.844 152 D CB 0.172 40.962 40.800 -0.016 0.000 0.925 152 D HN 0.501 nan 8.370 nan 0.000 0.513 153 G N 0.689 109.473 108.800 -0.027 0.000 2.199 153 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 153 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 153 G C 0.291 175.177 174.900 -0.022 0.000 0.982 153 G CA 0.144 45.231 45.100 -0.021 0.000 0.632 153 G HN 0.519 nan 8.290 nan 0.000 0.529 154 K N 1.597 121.993 120.400 -0.007 0.000 2.378 154 K HA 0.230 4.550 4.320 -0.000 0.000 0.288 154 K C 0.299 176.905 176.600 0.010 0.000 1.057 154 K CA -0.186 56.107 56.287 0.010 0.000 0.971 154 K CB 0.247 32.766 32.500 0.031 0.000 0.975 154 K HN 0.477 nan 8.250 nan 0.000 0.475 155 E N 4.535 124.716 120.200 -0.032 0.000 2.290 155 E HA -0.021 4.329 4.350 -0.000 0.000 0.277 155 E C 0.091 176.667 176.600 -0.040 0.000 1.035 155 E CA -0.227 56.105 56.400 -0.114 0.000 0.873 155 E CB 0.350 29.988 29.700 -0.103 0.000 1.029 155 E HN 0.590 nan 8.360 nan 0.000 0.419 156 F N 2.100 122.036 119.950 -0.022 0.000 2.717 156 F HA 0.470 4.997 4.527 -0.000 0.000 0.297 156 F C -0.051 175.768 175.800 0.031 0.000 1.113 156 F CA -0.660 57.334 58.000 -0.010 0.000 1.319 156 F CB 0.644 39.626 39.000 -0.031 0.000 1.097 156 F HN 0.222 nan 8.300 nan 0.000 0.595 157 D N 0.037 120.296 120.400 -0.236 0.000 2.663 157 D HA 0.280 4.920 4.640 -0.000 0.000 0.233 157 D C -2.056 174.180 176.300 -0.106 0.000 1.240 157 D CA -0.511 53.488 54.000 -0.002 0.000 0.774 157 D CB 1.590 42.595 40.800 0.342 0.000 1.443 157 D HN 0.010 nan 8.370 nan 0.000 0.441 158 N N 0.953 119.585 118.700 -0.112 0.000 2.976 158 N HA 0.034 4.773 4.740 -0.000 0.000 0.249 158 N C 0.310 175.690 175.510 -0.218 0.000 1.258 158 N CA 0.093 53.065 53.050 -0.130 0.000 0.864 158 N CB 1.117 39.593 38.487 -0.019 0.000 1.551 158 N HN 0.281 nan 8.380 nan 0.000 0.607 159 S N 2.031 117.406 115.700 -0.542 0.000 2.402 159 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 159 S C 1.500 175.949 174.600 -0.251 0.000 1.021 159 S CA 0.808 58.724 58.200 -0.473 0.000 0.974 159 S CB -0.518 62.286 63.200 -0.659 0.000 0.800 159 S HN 0.558 nan 8.310 nan 0.000 0.484 160 Y N 3.120 123.330 120.300 -0.150 0.000 2.081 160 Y HA -0.163 4.387 4.550 -0.000 0.000 0.280 160 Y C 3.371 179.236 175.900 -0.059 0.000 1.163 160 Y CA 1.617 59.671 58.100 -0.076 0.000 1.135 160 Y CB -1.412 37.013 38.460 -0.058 0.000 0.970 160 Y HN 0.526 nan 8.280 nan 0.000 0.498 161 T N -1.266 113.350 114.554 0.104 0.000 3.085 161 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 161 T C 1.739 176.450 174.700 0.018 0.000 1.127 161 T CA 0.863 62.991 62.100 0.048 0.000 1.103 161 T CB -0.288 68.598 68.868 0.029 0.000 0.921 161 T HN 0.388 nan 8.240 nan 0.000 0.510 162 R N 1.198 121.695 120.500 -0.005 0.000 2.090 162 R HA 0.213 4.552 4.340 -0.000 0.000 0.228 162 R C 2.026 178.323 176.300 -0.005 0.000 1.110 162 R CA 1.623 57.717 56.100 -0.011 0.000 0.973 162 R CB -0.406 29.875 30.300 -0.032 0.000 0.869 162 R HN 0.522 nan 8.270 nan 0.000 0.440 163 G N -0.222 108.572 108.800 -0.010 0.000 2.705 163 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.193 163 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.193 163 G C -0.290 174.604 174.900 -0.009 0.000 1.015 163 G CA 0.060 45.160 45.100 -0.001 0.000 0.743 163 G HN 0.525 nan 8.290 nan 0.000 0.476 164 E N 0.407 120.589 120.200 -0.029 0.000 2.430 164 E HA 0.587 4.937 4.350 -0.000 0.000 0.279 164 E C -3.331 173.232 176.600 -0.060 0.000 1.003 164 E CA -1.867 54.514 56.400 -0.033 0.000 0.801 164 E CB 2.201 31.892 29.700 -0.014 0.000 1.313 164 E HN 0.034 nan 8.360 nan 0.000 0.459 165 P HA 0.207 nan 4.420 nan 0.000 0.271 165 P C -0.747 176.539 177.300 -0.024 0.000 1.216 165 P CA -0.026 63.037 63.100 -0.062 0.000 0.771 165 P CB 0.410 32.077 31.700 -0.054 0.000 0.864 166 L N 1.792 123.028 121.223 0.020 0.000 2.322 166 L HA 0.438 4.778 4.340 -0.000 0.000 0.279 166 L C 0.458 177.251 176.870 -0.129 0.000 1.036 166 L CA -0.385 54.488 54.840 0.055 0.000 0.807 166 L CB 1.353 43.562 42.059 0.250 0.000 1.226 166 L HN 0.292 nan 8.230 nan 0.000 0.433 167 S N 2.213 117.828 115.700 -0.141 0.000 2.509 167 S HA 0.863 5.332 4.470 -0.000 0.000 0.297 167 S C -0.821 173.629 174.600 -0.250 0.000 1.118 167 S CA -0.472 57.538 58.200 -0.317 0.000 1.074 167 S CB 1.238 64.356 63.200 -0.137 0.000 1.038 167 S HN 0.425 nan 8.310 nan 0.000 0.498 168 F N -1.165 118.787 119.950 0.005 0.000 2.719 168 F HA 0.558 5.085 4.527 -0.000 0.000 0.309 168 F C -0.621 175.174 175.800 -0.008 0.000 1.138 168 F CA -1.483 56.507 58.000 -0.017 0.000 0.943 168 F CB 0.769 39.735 39.000 -0.056 0.000 1.304 168 F HN 0.268 nan 8.300 nan 0.000 0.445 169 R N 1.420 122.073 120.500 0.255 0.000 2.491 169 R HA 0.256 4.596 4.340 -0.000 0.000 0.283 169 R C 0.865 177.302 176.300 0.228 0.000 1.072 169 R CA -0.572 55.625 56.100 0.162 0.000 1.048 169 R CB 0.814 31.167 30.300 0.088 0.000 0.983 169 R HN 0.773 nan 8.270 nan 0.000 0.450 170 L N 3.091 124.422 121.223 0.179 0.000 2.083 170 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 170 L C 1.475 178.396 176.870 0.085 0.000 1.083 170 L CA 1.989 56.933 54.840 0.174 0.000 0.752 170 L CB -0.403 41.726 42.059 0.117 0.000 0.899 170 L HN 0.718 nan 8.230 nan 0.000 0.433 171 D N -2.138 118.292 120.400 0.049 0.000 2.336 171 D HA 0.007 4.646 4.640 -0.000 0.000 0.229 171 D C 1.757 178.048 176.300 -0.015 0.000 1.061 171 D CA 0.802 54.808 54.000 0.011 0.000 0.875 171 D CB -0.599 40.206 40.800 0.008 0.000 0.904 171 D HN 0.305 nan 8.370 nan 0.000 0.525 172 G N 0.179 108.969 108.800 -0.016 0.000 3.088 172 G HA2 0.278 4.238 3.960 -0.000 0.000 0.217 172 G HA3 0.278 4.238 3.960 -0.000 0.000 0.217 172 G C 0.671 175.479 174.900 -0.154 0.000 1.159 172 G CA 0.475 45.542 45.100 -0.055 0.000 0.760 172 G HN 0.315 nan 8.290 nan 0.000 0.550 173 V N -1.126 118.660 119.914 -0.214 0.000 3.234 173 V HA 0.704 4.824 4.120 -0.000 0.000 0.317 173 V C 0.664 176.594 176.094 -0.274 0.000 1.147 173 V CA -1.904 60.166 62.300 -0.383 0.000 1.037 173 V CB 1.236 32.653 31.823 -0.678 0.000 1.148 173 V HN 0.268 nan 8.190 nan 0.000 0.455 174 I N -2.178 118.178 120.570 -0.357 0.000 2.813 174 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 174 I C -1.630 174.416 176.117 -0.119 0.000 1.196 174 I CA -1.126 60.011 61.300 -0.272 0.000 1.421 174 I CB -0.182 37.570 38.000 -0.413 0.000 1.365 174 I HN 0.362 nan 8.210 nan 0.000 0.591 175 P HA -0.162 nan 4.420 nan 0.000 0.216 175 P C 1.657 178.956 177.300 -0.001 0.000 1.154 175 P CA 2.008 65.084 63.100 -0.040 0.000 0.865 175 P CB -0.109 31.563 31.700 -0.046 0.000 0.789 176 G N -1.749 107.061 108.800 0.016 0.000 2.469 176 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 176 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 176 G C 1.141 176.062 174.900 0.036 0.000 1.136 176 G CA 0.715 45.844 45.100 0.049 0.000 0.759 176 G HN 0.246 nan 8.290 nan 0.000 0.562 177 W N 0.714 121.889 121.300 -0.208 0.000 2.481 177 W HA 0.144 4.804 4.660 0.000 0.000 0.293 177 W C 2.996 179.427 176.519 -0.147 0.000 1.201 177 W CA 1.366 58.575 57.345 -0.227 0.000 1.328 177 W CB -0.806 28.448 29.460 -0.343 0.000 1.112 177 W HN 0.041 nan 8.180 nan 0.000 0.546 178 T N -0.000 114.621 114.554 0.113 0.000 2.699 178 T HA -0.294 4.055 4.350 -0.000 0.000 0.268 178 T C 1.550 176.251 174.700 0.001 0.000 1.036 178 T CA 2.019 64.150 62.100 0.051 0.000 1.147 178 T CB -0.251 68.625 68.868 0.013 0.000 0.862 178 T HN 0.292 nan 8.240 nan 0.000 0.446 179 E N 0.189 120.373 120.200 -0.026 0.000 2.033 179 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 179 E C 2.558 179.073 176.600 -0.141 0.000 0.979 179 E CA 0.944 57.303 56.400 -0.068 0.000 0.802 179 E CB -0.500 29.166 29.700 -0.057 0.000 0.763 179 E HN 0.461 nan 8.360 nan 0.000 0.449 180 G N 1.571 110.267 108.800 -0.174 0.000 2.440 180 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 180 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 180 G C 1.583 176.319 174.900 -0.273 0.000 1.154 180 G CA 0.741 45.668 45.100 -0.288 0.000 0.767 180 G HN 0.240 nan 8.290 nan 0.000 0.552 181 L N -0.221 120.887 121.223 -0.192 0.000 2.362 181 L HA 0.016 4.355 4.340 -0.000 0.000 0.219 181 L C 2.668 179.478 176.870 -0.101 0.000 1.134 181 L CA 0.706 55.464 54.840 -0.137 0.000 0.807 181 L CB -0.161 41.871 42.059 -0.046 0.000 0.927 181 L HN 0.231 nan 8.230 nan 0.000 0.447 182 K N -0.132 120.203 120.400 -0.107 0.000 2.365 182 K HA -0.045 4.274 4.320 -0.000 0.000 0.199 182 K C 1.285 177.822 176.600 -0.105 0.000 1.045 182 K CA 0.465 56.701 56.287 -0.084 0.000 0.962 182 K CB -0.014 32.443 32.500 -0.071 0.000 0.759 182 K HN 0.310 nan 8.250 nan 0.000 0.469 183 N N 1.095 119.691 118.700 -0.173 0.000 2.521 183 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 183 N C 0.539 176.006 175.510 -0.073 0.000 1.146 183 N CA 0.631 53.583 53.050 -0.164 0.000 0.893 183 N CB 0.016 38.280 38.487 -0.371 0.000 0.975 183 N HN 0.332 nan 8.380 nan 0.000 0.451 184 I N -3.469 117.063 120.570 -0.063 0.000 3.343 184 I HA 0.545 4.715 4.170 -0.000 0.000 0.315 184 I C -0.709 175.395 176.117 -0.022 0.000 1.153 184 I CA -1.105 60.179 61.300 -0.027 0.000 0.952 184 I CB 1.850 39.838 38.000 -0.020 0.000 1.287 184 I HN -0.387 nan 8.210 nan 0.000 0.472 185 K N 0.384 120.779 120.400 -0.009 0.000 2.378 185 K HA 0.424 4.744 4.320 -0.000 0.000 0.244 185 K C -1.104 175.495 176.600 -0.002 0.000 1.039 185 K CA -1.121 55.163 56.287 -0.006 0.000 0.863 185 K CB 1.568 34.067 32.500 -0.002 0.000 1.326 185 K HN 0.531 nan 8.250 nan 0.000 0.460 186 K N 0.523 120.922 120.400 -0.003 0.000 2.530 186 K HA -0.079 4.241 4.320 -0.000 0.000 0.280 186 K C 0.497 177.100 176.600 0.005 0.000 1.004 186 K CA 1.594 57.881 56.287 -0.001 0.000 1.071 186 K CB -0.274 32.224 32.500 -0.003 0.000 0.876 186 K HN 0.757 nan 8.250 nan 0.000 0.487 187 G N 2.378 111.184 108.800 0.010 0.000 2.213 187 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.236 187 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.236 187 G C 0.413 175.326 174.900 0.022 0.000 0.991 187 G CA -0.077 45.033 45.100 0.016 0.000 0.629 187 G HN 0.991 nan 8.290 nan 0.000 0.517 188 G N -0.365 108.446 108.800 0.018 0.000 2.588 188 G HA2 0.605 4.565 3.960 -0.000 0.000 0.281 188 G HA3 0.605 4.565 3.960 -0.000 0.000 0.281 188 G C -0.289 174.629 174.900 0.030 0.000 1.236 188 G CA -0.051 45.062 45.100 0.022 0.000 0.969 188 G HN 0.512 nan 8.290 nan 0.000 0.504 189 K N -0.807 119.613 120.400 0.035 0.000 2.543 189 K HA 0.521 4.840 4.320 -0.000 0.000 0.255 189 K C -1.484 175.144 176.600 0.048 0.000 0.934 189 K CA -0.494 55.821 56.287 0.047 0.000 0.810 189 K CB 2.735 35.273 32.500 0.063 0.000 1.315 189 K HN 0.422 nan 8.250 nan 0.000 0.433 190 I N 1.309 121.904 120.570 0.040 0.000 2.913 190 I HA 0.347 4.517 4.170 -0.000 0.000 0.302 190 I C -1.783 174.376 176.117 0.069 0.000 1.246 190 I CA -0.730 60.604 61.300 0.056 0.000 1.010 190 I CB 2.145 40.149 38.000 0.006 0.000 1.259 190 I HN 0.532 nan 8.210 nan 0.000 0.434 191 K N 7.585 128.063 120.400 0.129 0.000 2.307 191 K HA 0.617 4.937 4.320 -0.000 0.000 0.263 191 K C -2.001 174.709 176.600 0.183 0.000 0.973 191 K CA -0.576 55.799 56.287 0.147 0.000 0.846 191 K CB 1.139 33.742 32.500 0.172 0.000 1.100 191 K HN 0.594 nan 8.250 nan 0.000 0.438 192 L N 4.382 125.691 121.223 0.144 0.000 2.313 192 L HA 0.481 4.821 4.340 -0.000 0.000 0.283 192 L C -0.801 176.206 176.870 0.228 0.000 1.013 192 L CA -1.309 53.627 54.840 0.160 0.000 0.816 192 L CB 1.914 43.959 42.059 -0.024 0.000 1.236 192 L HN 0.350 nan 8.230 nan 0.000 0.419 193 V N 5.275 125.336 119.914 0.245 0.000 2.326 193 V HA 0.439 4.559 4.120 -0.000 0.000 0.281 193 V C -0.034 176.197 176.094 0.228 0.000 1.015 193 V CA -0.168 62.267 62.300 0.224 0.000 0.823 193 V CB 1.638 33.608 31.823 0.245 0.000 1.009 193 V HN 0.519 nan 8.190 nan 0.000 0.436 194 I N 7.872 128.574 120.570 0.220 0.000 2.389 194 I HA 0.438 4.608 4.170 -0.000 0.000 0.288 194 I C -2.331 173.872 176.117 0.145 0.000 0.999 194 I CA -2.184 59.232 61.300 0.193 0.000 1.129 194 I CB 2.549 40.700 38.000 0.252 0.000 1.288 194 I HN 0.374 nan 8.210 nan 0.000 0.444 195 P HA 0.168 nan 4.420 nan 0.000 0.274 195 P C -2.190 175.143 177.300 0.056 0.000 1.231 195 P CA -1.617 61.532 63.100 0.081 0.000 0.790 195 P CB 0.134 31.879 31.700 0.074 0.000 0.951 196 P HA -0.183 nan 4.420 nan 0.000 0.218 196 P C 1.096 178.399 177.300 0.005 0.000 1.148 196 P CA 1.673 64.790 63.100 0.028 0.000 0.822 196 P CB -0.165 31.552 31.700 0.028 0.000 0.784 197 E N -0.016 120.191 120.200 0.011 0.000 2.418 197 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 197 E C 1.552 178.142 176.600 -0.017 0.000 1.026 197 E CA 0.615 57.014 56.400 -0.001 0.000 0.862 197 E CB -0.759 28.946 29.700 0.008 0.000 0.799 197 E HN 0.377 nan 8.360 nan 0.000 0.518 198 L N -0.136 121.078 121.223 -0.014 0.000 2.769 198 L HA 0.430 4.770 4.340 -0.000 0.000 0.240 198 L C 1.076 177.893 176.870 -0.088 0.000 1.163 198 L CA 0.018 54.840 54.840 -0.030 0.000 0.962 198 L CB 0.288 42.353 42.059 0.010 0.000 1.258 198 L HN 0.086 nan 8.230 nan 0.000 0.513 199 A N -1.210 121.528 122.820 -0.137 0.000 2.905 199 A HA 0.344 4.664 4.320 -0.000 0.000 0.193 199 A C 0.101 177.395 177.584 -0.483 0.000 1.268 199 A CA -0.082 51.748 52.037 -0.346 0.000 1.416 199 A CB -0.122 18.794 19.000 -0.140 0.000 1.753 199 A HN 0.085 nan 8.150 nan 0.000 0.583 200 Y N 1.261 121.548 120.300 -0.022 0.000 2.485 200 Y HA 0.419 4.969 4.550 -0.000 0.000 0.260 200 Y C 1.736 177.613 175.900 -0.037 0.000 1.173 200 Y CA 0.180 58.252 58.100 -0.046 0.000 1.252 200 Y CB -0.304 38.109 38.460 -0.078 0.000 1.123 200 Y HN 1.008 nan 8.280 nan 0.000 0.524 201 G N 1.021 109.853 108.800 0.053 0.000 2.574 201 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.282 201 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.282 201 G C 1.128 176.048 174.900 0.033 0.000 1.257 201 G CA 0.675 45.794 45.100 0.032 0.000 0.956 201 G HN 0.374 nan 8.290 nan 0.000 0.560 202 K N -0.008 120.404 120.400 0.020 0.000 2.057 202 K HA 0.237 4.557 4.320 -0.000 0.000 0.206 202 K C 3.051 179.655 176.600 0.007 0.000 1.050 202 K CA 2.001 58.295 56.287 0.011 0.000 0.935 202 K CB -0.502 32.002 32.500 0.006 0.000 0.715 202 K HN 0.862 nan 8.250 nan 0.000 0.439 203 A N 0.811 123.638 122.820 0.012 0.000 1.902 203 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 203 A C 1.229 178.808 177.584 -0.008 0.000 1.181 203 A CA 1.589 53.628 52.037 0.002 0.000 0.623 203 A CB -1.265 17.740 19.000 0.007 0.000 0.818 203 A HN 0.605 nan 8.150 nan 0.000 0.443 204 G N -2.102 106.707 108.800 0.015 0.000 2.752 204 G HA2 0.118 4.078 3.960 -0.000 0.000 0.234 204 G HA3 0.118 4.078 3.960 -0.000 0.000 0.234 204 G C -0.073 174.771 174.900 -0.093 0.000 1.367 204 G CA 0.566 45.654 45.100 -0.020 0.000 0.879 204 G HN 1.942 nan 8.290 nan 0.000 0.563 205 V N -4.353 115.422 119.914 -0.232 0.000 3.159 205 V HA 0.825 4.945 4.120 -0.000 0.000 0.308 205 V C -2.647 173.303 176.094 -0.240 0.000 1.190 205 V CA -2.033 60.104 62.300 -0.273 0.000 1.037 205 V CB 1.734 33.269 31.823 -0.481 0.000 1.060 205 V HN 0.828 nan 8.190 nan 0.000 0.437 206 P HA 0.256 nan 4.420 nan 0.000 0.261 206 P C 1.055 178.260 177.300 -0.157 0.000 1.173 206 P CA 2.248 65.269 63.100 -0.132 0.000 0.760 206 P CB 0.395 32.038 31.700 -0.096 0.000 0.783 207 G N 2.815 111.541 108.800 -0.123 0.000 2.253 207 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.251 207 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.251 207 G C 0.093 174.877 174.900 -0.193 0.000 0.998 207 G CA -0.183 44.850 45.100 -0.111 0.000 0.621 207 G HN 0.523 nan 8.290 nan 0.000 0.524 208 I N 2.380 122.793 120.570 -0.262 0.000 2.439 208 I HA 0.334 4.504 4.170 -0.000 0.000 0.283 208 I C -2.368 173.647 176.117 -0.171 0.000 1.023 208 I CA -2.311 58.815 61.300 -0.290 0.000 1.100 208 I CB 2.307 40.040 38.000 -0.445 0.000 1.238 208 I HN -0.129 nan 8.210 nan 0.000 0.445 209 P HA 0.223 nan 4.420 nan 0.000 0.273 209 P C -2.537 174.732 177.300 -0.052 0.000 1.250 209 P CA -1.399 61.657 63.100 -0.072 0.000 0.793 209 P CB -0.299 31.369 31.700 -0.054 0.000 1.011 210 P HA -0.060 nan 4.420 nan 0.000 0.265 210 P C -0.104 177.191 177.300 -0.009 0.000 1.187 210 P CA 0.793 63.883 63.100 -0.017 0.000 0.766 210 P CB -0.254 31.436 31.700 -0.016 0.000 0.820 211 N N -0.567 118.136 118.700 0.005 0.000 2.710 211 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 211 N C -0.761 174.752 175.510 0.006 0.000 1.059 211 N CA 0.973 54.029 53.050 0.010 0.000 0.720 211 N CB -1.715 36.777 38.487 0.008 0.000 0.983 211 N HN 0.254 nan 8.380 nan 0.000 0.544 212 S N 0.187 115.888 115.700 0.003 0.000 2.474 212 S HA 0.214 4.684 4.470 -0.000 0.000 0.276 212 S C 0.605 175.209 174.600 0.006 0.000 1.227 212 S CA -0.257 57.936 58.200 -0.013 0.000 1.050 212 S CB 0.991 64.165 63.200 -0.042 0.000 0.939 212 S HN 0.148 nan 8.310 nan 0.000 0.490 213 T N 5.142 119.687 114.554 -0.015 0.000 2.851 213 T HA 0.347 4.697 4.350 -0.000 0.000 0.298 213 T C -0.070 174.622 174.700 -0.014 0.000 0.977 213 T CA -0.105 61.992 62.100 -0.004 0.000 1.126 213 T CB -0.078 68.768 68.868 -0.037 0.000 0.916 213 T HN 0.353 nan 8.240 nan 0.000 0.529 214 L N 3.319 124.588 121.223 0.077 0.000 2.346 214 L HA 0.692 5.032 4.340 -0.000 0.000 0.274 214 L C -0.544 176.387 176.870 0.101 0.000 1.007 214 L CA -1.257 53.648 54.840 0.108 0.000 0.818 214 L CB 1.828 44.035 42.059 0.246 0.000 1.284 214 L HN 0.269 nan 8.230 nan 0.000 0.424 215 V N 2.613 122.503 119.914 -0.040 0.000 2.357 215 V HA 0.452 4.572 4.120 -0.000 0.000 0.284 215 V C -0.692 175.327 176.094 -0.125 0.000 1.018 215 V CA -0.283 61.996 62.300 -0.035 0.000 0.841 215 V CB 1.163 32.928 31.823 -0.097 0.000 0.991 215 V HN 0.402 nan 8.190 nan 0.000 0.437 216 F N 2.135 122.149 119.950 0.106 0.000 2.507 216 F HA 0.515 5.042 4.527 -0.000 0.000 0.325 216 F C 0.255 176.095 175.800 0.067 0.000 1.116 216 F CA -0.697 57.382 58.000 0.131 0.000 0.930 216 F CB 1.975 41.068 39.000 0.155 0.000 1.146 216 F HN 0.405 nan 8.300 nan 0.000 0.447 217 D N 3.663 124.239 120.400 0.293 0.000 2.392 217 D HA 0.383 5.023 4.640 -0.000 0.000 0.228 217 D C -0.794 175.672 176.300 0.276 0.000 1.074 217 D CA -0.003 54.125 54.000 0.213 0.000 0.838 217 D CB 2.180 43.075 40.800 0.157 0.000 1.067 217 D HN 0.097 nan 8.370 nan 0.000 0.511 218 V N 2.593 122.600 119.914 0.156 0.000 2.459 218 V HA 0.254 4.374 4.120 -0.000 0.000 0.295 218 V C 0.220 176.379 176.094 0.109 0.000 1.029 218 V CA -0.836 61.540 62.300 0.126 0.000 0.874 218 V CB 2.148 33.877 31.823 -0.157 0.000 0.985 218 V HN 0.320 nan 8.190 nan 0.000 0.438 219 E N 3.852 124.144 120.200 0.154 0.000 2.133 219 E HA 0.425 4.775 4.350 -0.000 0.000 0.274 219 E C -1.137 175.509 176.600 0.077 0.000 0.930 219 E CA -0.906 55.562 56.400 0.114 0.000 0.770 219 E CB 2.514 32.303 29.700 0.149 0.000 1.104 219 E HN 0.434 nan 8.360 nan 0.000 0.403 220 L N 5.212 126.462 121.223 0.044 0.000 2.270 220 L HA 0.201 4.541 4.340 -0.000 0.000 0.286 220 L C 0.028 176.906 176.870 0.015 0.000 1.059 220 L CA 0.253 55.107 54.840 0.023 0.000 0.839 220 L CB 0.264 42.326 42.059 0.006 0.000 1.221 220 L HN 0.685 nan 8.230 nan 0.000 0.431 221 L N 2.450 123.676 121.223 0.005 0.000 2.202 221 L HA 0.285 4.625 4.340 -0.000 0.000 0.205 221 L C 0.176 177.038 176.870 -0.013 0.000 1.083 221 L CA 0.424 55.263 54.840 -0.001 0.000 0.790 221 L CB -0.085 41.970 42.059 -0.007 0.000 0.942 221 L HN 0.576 nan 8.230 nan 0.000 0.452 222 D N -1.770 118.613 120.400 -0.028 0.000 2.609 222 D HA 0.474 5.114 4.640 -0.000 0.000 0.239 222 D C -1.481 174.794 176.300 -0.040 0.000 1.229 222 D CA -0.195 53.786 54.000 -0.031 0.000 0.808 222 D CB 3.114 43.892 40.800 -0.036 0.000 1.448 222 D HN -0.355 nan 8.370 nan 0.000 0.433 223 V N 2.824 122.720 119.914 -0.030 0.000 2.532 223 V HA 0.487 4.607 4.120 -0.000 0.000 0.294 223 V C -0.280 175.800 176.094 -0.023 0.000 1.036 223 V CA -0.646 61.638 62.300 -0.027 0.000 0.876 223 V CB 1.615 33.429 31.823 -0.015 0.000 1.012 223 V HN 0.650 nan 8.190 nan 0.000 0.432 224 K N 0.000 120.384 120.400 -0.026 0.000 2.780 224 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 224 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 224 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543