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 3o3t_1_A DATA FIRST_RESID 6 DATA SEQUENCE PQVELFVKAG SDGAKIGNCP FSQRLFAVLW LKGVTFNVTT VDTKRRTETV DATA SEQUENCE QKLCPGGQLP FLLYGTEVHT DTNKIEEFLE AVLCPPRYPK LAALNPESNT DATA SEQUENCE AGLDIFAKFS AYIKNSNPAL NDNLEKGLLK ALKVLDNYLT SPLPEEVDET DATA SEQUENCE SAEDEGVSQR KFLDGNELTL ADCNLLPKLH IVQVVCKKYR GFTIPEAFRG DATA SEQUENCE VHRYLSNAYA REEFASTCPD DEEIELAYEQ VAKALK 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.161 177.300 -0.232 0.000 1.155 6 P CA 0.000 63.026 63.100 -0.124 0.000 0.800 6 P CB 0.000 31.635 31.700 -0.109 0.000 0.726 7 Q N 0.649 120.324 119.800 -0.208 0.000 2.243 7 Q HA 0.646 4.962 4.340 -0.040 0.000 0.252 7 Q C -0.268 175.603 176.000 -0.217 0.000 0.909 7 Q CA -0.484 55.228 55.803 -0.151 0.000 0.922 7 Q CB 2.140 30.844 28.738 -0.057 0.000 1.215 7 Q HN 0.307 nan 8.270 nan 0.000 0.427 8 V N 2.138 121.979 119.914 -0.122 0.000 2.482 8 V HA 0.381 4.477 4.120 -0.040 0.000 0.295 8 V C -0.774 175.356 176.094 0.059 0.000 1.026 8 V CA -0.717 61.556 62.300 -0.045 0.000 0.856 8 V CB 1.638 33.445 31.823 -0.027 0.000 1.001 8 V HN 0.746 nan 8.190 nan 0.000 0.424 9 E N 3.882 124.136 120.200 0.089 0.000 2.216 9 E HA 0.526 4.852 4.350 -0.040 0.000 0.260 9 E C -1.488 175.095 176.600 -0.028 0.000 0.880 9 E CA -0.839 55.554 56.400 -0.011 0.000 0.765 9 E CB 1.921 31.606 29.700 -0.025 0.000 1.174 9 E HN 0.597 nan 8.360 nan 0.000 0.417 10 L N 5.513 126.663 121.223 -0.123 0.000 2.290 10 L HA 0.440 4.756 4.340 -0.040 0.000 0.284 10 L C -1.540 175.083 176.870 -0.412 0.000 1.078 10 L CA 0.160 54.920 54.840 -0.133 0.000 0.815 10 L CB 0.266 42.276 42.059 -0.080 0.000 1.162 10 L HN 0.455 nan 8.230 nan 0.000 0.435 11 F N 5.489 125.169 119.950 -0.451 0.000 2.415 11 F HA 0.614 5.116 4.527 -0.041 0.000 0.348 11 F C 0.272 175.876 175.800 -0.328 0.000 1.119 11 F CA -0.499 57.164 58.000 -0.561 0.000 1.069 11 F CB 1.584 39.797 39.000 -1.311 0.000 1.124 11 F HN 0.427 nan 8.300 nan 0.000 0.472 12 V N -0.023 119.859 119.914 -0.053 0.000 3.141 12 V HA 0.662 4.759 4.120 -0.040 0.000 0.312 12 V C -0.827 175.306 176.094 0.066 0.000 1.157 12 V CA -1.436 60.877 62.300 0.020 0.000 1.041 12 V CB 1.830 33.654 31.823 0.002 0.000 1.071 12 V HN 0.515 nan 8.190 nan 0.000 0.441 13 K N 2.111 122.570 120.400 0.098 0.000 2.339 13 K HA 0.702 4.998 4.320 -0.040 0.000 0.286 13 K C 0.027 176.679 176.600 0.087 0.000 1.050 13 K CA 0.679 57.029 56.287 0.105 0.000 0.956 13 K CB 0.417 32.987 32.500 0.118 0.000 0.990 13 K HN 1.298 nan 8.250 nan 0.000 0.475 14 A N 3.520 126.387 122.820 0.078 0.000 2.322 14 A HA 0.597 4.893 4.320 -0.040 0.000 0.269 14 A C 0.641 178.266 177.584 0.070 0.000 1.094 14 A CA -0.025 52.052 52.037 0.067 0.000 0.807 14 A CB 0.453 19.489 19.000 0.059 0.000 1.047 14 A HN 0.853 nan 8.150 nan 0.000 0.487 15 G N -0.372 108.468 108.800 0.067 0.000 2.504 15 G HA2 0.348 4.284 3.960 -0.040 0.000 0.257 15 G HA3 0.348 4.284 3.960 -0.040 0.000 0.257 15 G C 1.314 176.248 174.900 0.056 0.000 1.451 15 G CA 0.530 45.669 45.100 0.066 0.000 1.059 15 G HN 1.359 nan 8.290 nan 0.000 0.550 16 S N -0.343 115.390 115.700 0.055 0.000 2.428 16 S HA -0.136 4.310 4.470 -0.040 0.000 0.230 16 S C 1.573 176.197 174.600 0.041 0.000 1.014 16 S CA 1.742 59.971 58.200 0.047 0.000 0.957 16 S CB -0.206 63.024 63.200 0.049 0.000 0.784 16 S HN 0.645 nan 8.310 nan 0.000 0.499 17 D N 0.905 121.329 120.400 0.040 0.000 2.349 17 D HA 0.171 4.787 4.640 -0.040 0.000 0.224 17 D C 1.410 177.730 176.300 0.033 0.000 1.029 17 D CA 0.694 54.715 54.000 0.034 0.000 0.879 17 D CB -0.799 40.020 40.800 0.031 0.000 0.906 17 D HN 0.635 nan 8.370 nan 0.000 0.528 18 G N -0.639 108.184 108.800 0.038 0.000 2.143 18 G HA2 -0.160 3.776 3.960 -0.040 0.000 0.249 18 G HA3 -0.160 3.776 3.960 -0.040 0.000 0.249 18 G C 0.754 175.677 174.900 0.038 0.000 0.981 18 G CA 0.425 45.549 45.100 0.039 0.000 0.665 18 G HN 0.977 nan 8.290 nan 0.000 0.528 19 A N -0.746 122.097 122.820 0.037 0.000 1.609 19 A HA 0.605 4.901 4.320 -0.040 0.000 0.215 19 A C 1.051 178.654 177.584 0.032 0.000 1.796 19 A CA 1.316 53.372 52.037 0.030 0.000 1.303 19 A CB 0.024 19.038 19.000 0.024 0.000 1.240 19 A HN 1.145 nan 8.150 nan 0.000 0.429 20 K N 0.819 121.242 120.400 0.040 0.000 2.149 20 K HA 0.515 4.811 4.320 -0.040 0.000 0.245 20 K C -0.419 176.219 176.600 0.062 0.000 1.024 20 K CA -0.416 55.900 56.287 0.048 0.000 0.899 20 K CB 0.420 32.950 32.500 0.049 0.000 1.038 20 K HN 0.302 nan 8.250 nan 0.000 0.496 21 I N 1.936 122.555 120.570 0.080 0.000 2.742 21 I HA -0.045 4.101 4.170 -0.040 0.000 0.287 21 I C 0.965 177.142 176.117 0.099 0.000 1.186 21 I CA 0.235 61.597 61.300 0.104 0.000 1.417 21 I CB -0.237 37.849 38.000 0.144 0.000 1.377 21 I HN 0.777 nan 8.210 nan 0.000 0.556 22 G N 4.531 113.390 108.800 0.100 0.000 2.537 22 G HA2 0.166 4.102 3.960 -0.040 0.000 0.297 22 G HA3 0.166 4.102 3.960 -0.040 0.000 0.297 22 G C -0.345 174.624 174.900 0.117 0.000 1.310 22 G CA -0.678 44.482 45.100 0.101 0.000 1.027 22 G HN 0.689 nan 8.290 nan 0.000 0.505 23 N N -1.596 117.177 118.700 0.121 0.000 2.420 23 N HA 0.313 5.030 4.740 -0.040 0.000 0.262 23 N C -0.978 174.598 175.510 0.110 0.000 1.144 23 N CA -0.129 53.008 53.050 0.145 0.000 0.952 23 N CB 0.635 39.233 38.487 0.185 0.000 1.081 23 N HN 0.512 nan 8.380 nan 0.000 0.480 24 C N 7.868 127.222 119.300 0.090 0.000 3.096 24 C HA 0.347 4.783 4.460 -0.040 0.000 0.391 24 C C -1.944 173.026 174.990 -0.034 0.000 1.085 24 C CA -1.042 57.984 59.018 0.014 0.000 1.289 24 C CB 0.922 28.712 27.740 0.083 0.000 1.685 24 C HN 0.745 nan 8.230 nan 0.000 0.515 25 P HA -0.008 nan 4.420 nan 0.000 0.226 25 P C 1.252 178.506 177.300 -0.076 0.000 1.153 25 P CA 1.120 64.118 63.100 -0.170 0.000 0.777 25 P CB 0.007 31.495 31.700 -0.353 0.000 0.794 26 F N 0.841 120.823 119.950 0.053 0.000 2.128 26 F HA -0.046 4.454 4.527 -0.044 0.000 0.295 26 F C 2.695 178.546 175.800 0.085 0.000 1.100 26 F CA 0.800 58.834 58.000 0.057 0.000 1.260 26 F CB -1.773 37.266 39.000 0.065 0.000 1.009 26 F HN -0.106 nan 8.300 nan 0.000 0.476 27 S N -0.251 115.620 115.700 0.285 0.000 2.359 27 S HA -0.317 4.129 4.470 -0.040 0.000 0.223 27 S C 2.078 176.827 174.600 0.249 0.000 1.039 27 S CA 1.792 60.126 58.200 0.223 0.000 1.042 27 S CB -0.558 62.753 63.200 0.185 0.000 0.915 27 S HN 0.492 nan 8.310 nan 0.000 0.439 28 Q N 0.884 120.816 119.800 0.220 0.000 2.079 28 Q HA -0.106 4.210 4.340 -0.040 0.000 0.200 28 Q C 2.337 178.455 176.000 0.195 0.000 0.974 28 Q CA 1.093 57.032 55.803 0.227 0.000 0.840 28 Q CB -0.111 28.710 28.738 0.139 0.000 0.898 28 Q HN 0.461 nan 8.270 nan 0.000 0.430 29 R N 0.181 120.774 120.500 0.156 0.000 2.094 29 R HA -0.179 4.137 4.340 -0.040 0.000 0.239 29 R C 2.195 178.571 176.300 0.128 0.000 1.137 29 R CA 1.812 57.983 56.100 0.118 0.000 0.943 29 R CB -0.364 30.012 30.300 0.127 0.000 0.850 29 R HN 0.357 nan 8.270 nan 0.000 0.433 30 L N -0.325 120.991 121.223 0.156 0.000 2.156 30 L HA -0.105 4.211 4.340 -0.040 0.000 0.208 30 L C 2.454 179.415 176.870 0.152 0.000 1.095 30 L CA 1.001 55.908 54.840 0.113 0.000 0.770 30 L CB -0.477 41.643 42.059 0.101 0.000 0.914 30 L HN 0.278 nan 8.230 nan 0.000 0.439 31 F N 0.887 120.877 119.950 0.067 0.000 2.095 31 F HA -0.321 4.181 4.527 -0.041 0.000 0.298 31 F C 2.537 178.448 175.800 0.185 0.000 1.104 31 F CA 0.971 59.062 58.000 0.153 0.000 1.232 31 F CB 0.130 39.259 39.000 0.215 0.000 0.987 31 F HN 0.088 nan 8.300 nan 0.000 0.475 32 A N -0.287 122.702 122.820 0.283 0.000 1.930 32 A HA -0.133 4.163 4.320 -0.040 0.000 0.217 32 A C 2.137 179.791 177.584 0.117 0.000 1.175 32 A CA 1.600 53.709 52.037 0.118 0.000 0.627 32 A CB -1.177 17.819 19.000 -0.007 0.000 0.815 32 A HN 0.276 nan 8.150 nan 0.000 0.443 33 V N 0.066 120.020 119.914 0.068 0.000 2.295 33 V HA -0.260 3.836 4.120 -0.040 0.000 0.246 33 V C 2.557 178.633 176.094 -0.029 0.000 1.049 33 V CA 2.031 64.334 62.300 0.005 0.000 1.024 33 V CB -0.724 31.086 31.823 -0.021 0.000 0.648 33 V HN 0.576 nan 8.190 nan 0.000 0.447 34 L N -1.346 119.797 121.223 -0.132 0.000 2.131 34 L HA -0.191 4.125 4.340 -0.040 0.000 0.210 34 L C 2.399 179.165 176.870 -0.174 0.000 1.092 34 L CA 1.550 56.132 54.840 -0.429 0.000 0.759 34 L CB -0.522 40.796 42.059 -1.236 0.000 0.903 34 L HN 0.509 nan 8.230 nan 0.000 0.435 35 W N 0.871 122.164 121.300 -0.010 0.000 2.379 35 W HA -0.159 4.477 4.660 -0.041 0.000 0.307 35 W C 2.173 178.750 176.519 0.096 0.000 1.200 35 W CA 1.320 58.795 57.345 0.218 0.000 1.297 35 W CB -0.364 29.208 29.460 0.187 0.000 1.140 35 W HN 0.101 nan 8.180 nan 0.000 0.507 36 L N 0.779 122.201 121.223 0.331 0.000 2.191 36 L HA -0.218 4.099 4.340 -0.040 0.000 0.212 36 L C 2.491 179.452 176.870 0.151 0.000 1.103 36 L CA 1.062 56.016 54.840 0.189 0.000 0.769 36 L CB -0.709 41.388 42.059 0.064 0.000 0.908 36 L HN -0.243 nan 8.230 nan 0.000 0.438 37 K N 0.078 120.546 120.400 0.112 0.000 2.296 37 K HA 0.024 4.320 4.320 -0.040 0.000 0.200 37 K C 1.514 178.239 176.600 0.208 0.000 1.048 37 K CA 0.929 57.278 56.287 0.103 0.000 0.966 37 K CB -0.102 32.373 32.500 -0.040 0.000 0.754 37 K HN 0.396 nan 8.250 nan 0.000 0.466 38 G N 1.481 110.401 108.800 0.201 0.000 2.162 38 G HA2 -0.254 3.682 3.960 -0.040 0.000 0.260 38 G HA3 -0.254 3.682 3.960 -0.040 0.000 0.260 38 G C 0.295 175.336 174.900 0.236 0.000 0.976 38 G CA 0.528 45.751 45.100 0.205 0.000 0.655 38 G HN 0.252 nan 8.290 nan 0.000 0.533 39 V N 0.908 120.968 119.914 0.244 0.000 3.051 39 V HA 0.551 4.648 4.120 -0.040 0.000 0.306 39 V C 1.077 177.326 176.094 0.258 0.000 1.083 39 V CA 0.803 63.250 62.300 0.245 0.000 1.104 39 V CB 1.105 32.939 31.823 0.019 0.000 1.027 39 V HN 0.369 nan 8.190 nan 0.000 0.483 40 T N 7.985 122.650 114.554 0.184 0.000 2.814 40 T HA 0.482 4.808 4.350 -0.040 0.000 0.297 40 T C -0.542 174.273 174.700 0.193 0.000 0.956 40 T CA 0.399 62.569 62.100 0.117 0.000 1.123 40 T CB -0.280 68.608 68.868 0.033 0.000 0.902 40 T HN 0.613 nan 8.240 nan 0.000 0.528 41 F N 1.192 121.079 119.950 -0.105 0.000 2.662 41 F HA 0.678 5.181 4.527 -0.040 0.000 0.312 41 F C -0.784 174.920 175.800 -0.159 0.000 1.113 41 F CA -1.424 56.502 58.000 -0.123 0.000 0.951 41 F CB 1.573 40.510 39.000 -0.104 0.000 1.344 41 F HN 0.213 nan 8.300 nan 0.000 0.462 42 N N 0.616 119.225 118.700 -0.152 0.000 2.404 42 N HA 0.661 5.377 4.740 -0.040 0.000 0.297 42 N C -1.707 173.629 175.510 -0.291 0.000 1.163 42 N CA -0.624 52.240 53.050 -0.311 0.000 0.864 42 N CB 2.720 41.068 38.487 -0.231 0.000 1.247 42 N HN 0.472 nan 8.380 nan 0.000 0.510 43 V N 1.013 120.687 119.914 -0.400 0.000 2.531 43 V HA 0.399 4.495 4.120 -0.040 0.000 0.301 43 V C -0.313 175.534 176.094 -0.411 0.000 1.034 43 V CA -0.484 61.557 62.300 -0.432 0.000 0.865 43 V CB 1.807 33.283 31.823 -0.577 0.000 0.995 43 V HN 0.620 nan 8.190 nan 0.000 0.424 44 T N 3.047 117.288 114.554 -0.521 0.000 2.809 44 T HA 0.491 4.817 4.350 -0.040 0.000 0.284 44 T C 0.119 174.665 174.700 -0.256 0.000 0.992 44 T CA -0.442 61.395 62.100 -0.439 0.000 0.957 44 T CB 1.444 69.896 68.868 -0.693 0.000 0.942 44 T HN 0.890 nan 8.240 nan 0.000 0.439 45 T N 0.416 114.903 114.554 -0.111 0.000 2.909 45 T HA 0.676 5.002 4.350 -0.040 0.000 0.289 45 T C -0.171 174.555 174.700 0.043 0.000 1.005 45 T CA -0.668 61.419 62.100 -0.022 0.000 1.084 45 T CB 0.852 69.720 68.868 0.000 0.000 0.975 45 T HN 0.271 nan 8.240 nan 0.000 0.509 46 V N 2.812 122.776 119.914 0.083 0.000 2.487 46 V HA 0.364 4.460 4.120 -0.040 0.000 0.298 46 V C -0.304 175.847 176.094 0.095 0.000 1.028 46 V CA -0.926 61.447 62.300 0.120 0.000 0.860 46 V CB 1.570 33.498 31.823 0.176 0.000 0.991 46 V HN 1.032 nan 8.190 nan 0.000 0.427 47 D N 3.429 123.878 120.400 0.082 0.000 2.365 47 D HA 0.126 4.742 4.640 -0.040 0.000 0.237 47 D C 1.389 177.733 176.300 0.072 0.000 1.190 47 D CA 0.064 54.105 54.000 0.068 0.000 0.867 47 D CB 1.804 42.637 40.800 0.055 0.000 1.050 47 D HN 0.708 nan 8.370 nan 0.000 0.491 48 T N 1.103 115.701 114.554 0.073 0.000 3.072 48 T HA -0.051 4.275 4.350 -0.040 0.000 0.266 48 T C 1.370 176.102 174.700 0.055 0.000 1.127 48 T CA 0.674 62.818 62.100 0.073 0.000 1.107 48 T CB 0.026 68.940 68.868 0.077 0.000 0.910 48 T HN 0.322 nan 8.240 nan 0.000 0.513 49 K N 0.533 120.962 120.400 0.047 0.000 2.418 49 K HA 0.182 4.478 4.320 -0.040 0.000 0.195 49 K C 1.337 177.958 176.600 0.035 0.000 1.035 49 K CA 0.253 56.562 56.287 0.037 0.000 1.003 49 K CB 0.273 32.792 32.500 0.032 0.000 0.793 49 K HN 0.196 nan 8.250 nan 0.000 0.494 50 R N 1.296 121.821 120.500 0.042 0.000 2.655 50 R HA 0.172 4.488 4.340 -0.040 0.000 0.261 50 R C -1.152 175.178 176.300 0.049 0.000 1.624 50 R CA -0.249 55.875 56.100 0.039 0.000 1.655 50 R CB 0.450 30.771 30.300 0.036 0.000 1.356 50 R HN -0.053 nan 8.270 nan 0.000 0.684 51 R N 0.584 121.114 120.500 0.049 0.000 2.441 51 R HA 0.158 4.474 4.340 -0.040 0.000 0.284 51 R C 0.418 176.751 176.300 0.056 0.000 1.070 51 R CA -0.030 56.108 56.100 0.062 0.000 1.047 51 R CB 1.168 31.503 30.300 0.059 0.000 1.016 51 R HN 0.356 nan 8.270 nan 0.000 0.477 52 T N -1.329 113.269 114.554 0.073 0.000 2.868 52 T HA 0.057 4.383 4.350 -0.040 0.000 0.292 52 T C 1.042 175.773 174.700 0.051 0.000 1.028 52 T CA -0.668 61.471 62.100 0.065 0.000 1.059 52 T CB 1.057 69.977 68.868 0.087 0.000 0.991 52 T HN 0.573 nan 8.240 nan 0.000 0.531 53 E N 0.573 120.796 120.200 0.039 0.000 2.153 53 E HA -0.117 4.209 4.350 -0.040 0.000 0.194 53 E C 2.169 178.784 176.600 0.025 0.000 0.988 53 E CA 1.503 57.918 56.400 0.024 0.000 0.811 53 E CB -0.280 29.432 29.700 0.020 0.000 0.746 53 E HN 0.753 nan 8.360 nan 0.000 0.466 54 T N 0.299 114.882 114.554 0.048 0.000 2.777 54 T HA -0.114 4.212 4.350 -0.040 0.000 0.266 54 T C 2.000 176.723 174.700 0.038 0.000 1.040 54 T CA 0.867 63.001 62.100 0.057 0.000 1.141 54 T CB -0.113 68.817 68.868 0.104 0.000 0.868 54 T HN -0.009 nan 8.240 nan 0.000 0.444 55 V N 1.195 121.149 119.914 0.067 0.000 2.453 55 V HA -0.144 3.952 4.120 -0.040 0.000 0.247 55 V C 2.578 178.646 176.094 -0.043 0.000 1.048 55 V CA 1.552 63.883 62.300 0.052 0.000 1.049 55 V CB -0.533 31.390 31.823 0.167 0.000 0.672 55 V HN 0.482 nan 8.190 nan 0.000 0.457 56 Q N -0.345 119.442 119.800 -0.021 0.000 2.135 56 Q HA -0.270 4.046 4.340 -0.040 0.000 0.204 56 Q C 2.341 178.289 176.000 -0.087 0.000 0.981 56 Q CA 1.970 57.743 55.803 -0.049 0.000 0.856 56 Q CB -0.177 28.550 28.738 -0.019 0.000 0.902 56 Q HN 0.555 nan 8.270 nan 0.000 0.425 57 K N 0.573 120.929 120.400 -0.073 0.000 2.076 57 K HA -0.078 4.218 4.320 -0.040 0.000 0.204 57 K C 1.939 178.459 176.600 -0.134 0.000 1.051 57 K CA 0.587 56.825 56.287 -0.081 0.000 0.949 57 K CB 0.057 32.530 32.500 -0.045 0.000 0.726 57 K HN 0.158 nan 8.250 nan 0.000 0.443 58 L N 0.079 121.199 121.223 -0.172 0.000 2.083 58 L HA -0.121 4.195 4.340 -0.040 0.000 0.209 58 L C 1.208 177.801 176.870 -0.461 0.000 1.083 58 L CA 0.461 55.141 54.840 -0.266 0.000 0.752 58 L CB 0.096 41.998 42.059 -0.262 0.000 0.899 58 L HN 0.268 nan 8.230 nan 0.000 0.433 59 C N 0.062 119.041 119.300 -0.536 0.000 3.123 59 C HA 0.349 4.785 4.460 -0.040 0.000 0.284 59 C C -1.424 173.359 174.990 -0.345 0.000 1.076 59 C CA -1.289 57.344 59.018 -0.642 0.000 1.416 59 C CB 0.210 27.159 27.740 -1.318 0.000 1.841 59 C HN 0.082 nan 8.230 nan 0.000 0.501 60 P HA 0.042 nan 4.420 nan 0.000 0.219 60 P C 1.572 178.797 177.300 -0.126 0.000 1.150 60 P CA 1.420 64.430 63.100 -0.149 0.000 0.814 60 P CB 0.147 31.775 31.700 -0.119 0.000 0.787 61 G N -0.927 107.786 108.800 -0.145 0.000 2.534 61 G HA2 0.101 4.037 3.960 -0.040 0.000 0.217 61 G HA3 0.101 4.037 3.960 -0.040 0.000 0.217 61 G C 1.238 176.094 174.900 -0.073 0.000 1.128 61 G CA 0.665 45.705 45.100 -0.100 0.000 0.784 61 G HN 0.427 nan 8.290 nan 0.000 0.542 62 G N -1.282 107.460 108.800 -0.097 0.000 2.157 62 G HA2 -0.259 3.677 3.960 -0.040 0.000 0.248 62 G HA3 -0.259 3.677 3.960 -0.040 0.000 0.248 62 G C 0.290 175.209 174.900 0.033 0.000 0.979 62 G CA 0.344 45.428 45.100 -0.026 0.000 0.650 62 G HN 0.604 nan 8.290 nan 0.000 0.529 63 Q N -0.456 119.354 119.800 0.015 0.000 2.392 63 Q HA 0.743 5.059 4.340 -0.040 0.000 0.262 63 Q C 0.443 176.573 176.000 0.218 0.000 1.003 63 Q CA 0.544 56.397 55.803 0.084 0.000 0.888 63 Q CB 1.054 29.820 28.738 0.046 0.000 1.260 63 Q HN 0.450 nan 8.270 nan 0.000 0.435 64 L N 3.209 124.562 121.223 0.215 0.000 2.493 64 L HA 0.505 4.821 4.340 -0.040 0.000 0.265 64 L C -2.325 174.688 176.870 0.238 0.000 0.954 64 L CA -2.000 52.996 54.840 0.260 0.000 0.844 64 L CB 2.405 44.599 42.059 0.225 0.000 1.302 64 L HN 0.631 nan 8.230 nan 0.000 0.405 65 P HA 0.357 nan 4.420 nan 0.000 0.274 65 P C -1.281 176.178 177.300 0.263 0.000 1.237 65 P CA -0.116 63.102 63.100 0.197 0.000 0.793 65 P CB 0.921 32.723 31.700 0.170 0.000 0.977 66 F N -0.325 119.720 119.950 0.159 0.000 2.629 66 F HA 0.713 5.215 4.527 -0.042 0.000 0.316 66 F C -1.864 174.073 175.800 0.228 0.000 1.081 66 F CA -1.605 56.474 58.000 0.133 0.000 0.954 66 F CB 1.139 40.163 39.000 0.039 0.000 1.337 66 F HN 0.154 nan 8.300 nan 0.000 0.474 67 L N 3.135 124.624 121.223 0.443 0.000 2.356 67 L HA 0.655 4.971 4.340 -0.040 0.000 0.277 67 L C -1.692 175.468 176.870 0.484 0.000 0.996 67 L CA -0.858 54.199 54.840 0.361 0.000 0.822 67 L CB 1.643 43.841 42.059 0.232 0.000 1.256 67 L HN 0.845 nan 8.230 nan 0.000 0.413 68 L N 5.864 127.381 121.223 0.489 0.000 2.257 68 L HA 0.450 4.766 4.340 -0.040 0.000 0.290 68 L C -1.682 175.407 176.870 0.365 0.000 1.044 68 L CA 0.101 55.199 54.840 0.429 0.000 0.810 68 L CB 0.779 43.114 42.059 0.460 0.000 1.193 68 L HN 0.672 nan 8.230 nan 0.000 0.425 69 Y N 6.215 126.657 120.300 0.237 0.000 2.332 69 Y HA 0.576 5.102 4.550 -0.040 0.000 0.326 69 Y C 0.828 176.841 175.900 0.189 0.000 0.978 69 Y CA 0.365 58.586 58.100 0.202 0.000 1.205 69 Y CB 1.168 39.766 38.460 0.230 0.000 1.131 69 Y HN 0.968 nan 8.280 nan 0.000 0.462 70 G N 3.216 112.048 108.800 0.053 0.000 2.574 70 G HA2 -0.427 3.509 3.960 -0.040 0.000 0.301 70 G HA3 -0.427 3.509 3.960 -0.040 0.000 0.301 70 G C 0.857 175.833 174.900 0.128 0.000 1.166 70 G CA 0.907 46.063 45.100 0.094 0.000 0.971 70 G HN 1.212 nan 8.290 nan 0.000 0.542 71 T N -1.532 113.106 114.554 0.140 0.000 3.054 71 T HA 0.536 4.862 4.350 -0.040 0.000 0.255 71 T C 0.479 175.231 174.700 0.086 0.000 1.035 71 T CA 1.194 63.353 62.100 0.097 0.000 0.941 71 T CB 0.910 69.814 68.868 0.061 0.000 1.026 71 T HN 0.545 nan 8.240 nan 0.000 0.533 72 E N 1.341 121.620 120.200 0.132 0.000 2.197 72 E HA 0.543 4.869 4.350 -0.040 0.000 0.281 72 E C -1.189 175.468 176.600 0.096 0.000 0.995 72 E CA -0.745 55.677 56.400 0.037 0.000 0.808 72 E CB 1.617 31.322 29.700 0.009 0.000 1.093 72 E HN 0.122 nan 8.360 nan 0.000 0.394 73 V N 5.744 125.625 119.914 -0.055 0.000 2.398 73 V HA 0.315 4.411 4.120 -0.040 0.000 0.286 73 V C -0.319 175.690 176.094 -0.141 0.000 1.026 73 V CA -0.623 61.686 62.300 0.014 0.000 0.868 73 V CB 1.199 32.952 31.823 -0.117 0.000 0.982 73 V HN 0.666 nan 8.190 nan 0.000 0.443 74 H N 2.759 121.817 119.070 -0.019 0.000 2.495 74 H HA 0.615 5.147 4.556 -0.041 0.000 0.348 74 H C -0.093 175.247 175.328 0.020 0.000 1.113 74 H CA -0.381 55.620 56.048 -0.078 0.000 1.195 74 H CB 2.423 32.085 29.762 -0.167 0.000 1.521 74 H HN 0.751 nan 8.280 nan 0.000 0.509 75 T N -0.295 114.300 114.554 0.068 0.000 2.907 75 T HA 0.290 4.616 4.350 -0.040 0.000 0.290 75 T C -0.388 174.331 174.700 0.030 0.000 1.066 75 T CA -0.947 61.195 62.100 0.071 0.000 1.012 75 T CB 2.405 71.279 68.868 0.009 0.000 1.184 75 T HN 0.699 nan 8.240 nan 0.000 0.522 76 D N -0.118 120.285 120.400 0.005 0.000 4.280 76 D HA -0.127 4.489 4.640 -0.040 0.000 0.225 76 D C 0.837 177.105 176.300 -0.052 0.000 1.273 76 D CA 0.665 54.633 54.000 -0.054 0.000 0.948 76 D CB -0.629 40.142 40.800 -0.048 0.000 0.545 76 D HN 0.723 nan 8.370 nan 0.000 0.247 77 T N 2.825 117.304 114.554 -0.127 0.000 2.665 77 T HA -0.216 4.110 4.350 -0.040 0.000 0.268 77 T C 1.659 176.333 174.700 -0.042 0.000 1.035 77 T CA 1.818 63.870 62.100 -0.079 0.000 1.151 77 T CB -0.212 68.550 68.868 -0.177 0.000 0.862 77 T HN 0.535 nan 8.240 nan 0.000 0.438 78 N N 0.628 119.283 118.700 -0.076 0.000 2.104 78 N HA -0.086 4.630 4.740 -0.040 0.000 0.190 78 N C 1.793 177.302 175.510 -0.002 0.000 1.024 78 N CA 1.294 54.325 53.050 -0.033 0.000 0.853 78 N CB -0.025 38.438 38.487 -0.040 0.000 1.008 78 N HN 0.350 nan 8.380 nan 0.000 0.424 79 K N -0.140 120.261 120.400 0.002 0.000 2.057 79 K HA -0.029 4.267 4.320 -0.040 0.000 0.206 79 K C 2.033 178.683 176.600 0.084 0.000 1.050 79 K CA 1.039 57.347 56.287 0.036 0.000 0.935 79 K CB -0.143 32.370 32.500 0.023 0.000 0.715 79 K HN 0.259 nan 8.250 nan 0.000 0.439 80 I N 1.370 121.985 120.570 0.076 0.000 2.163 80 I HA -0.308 3.838 4.170 -0.040 0.000 0.243 80 I C 2.663 178.841 176.117 0.102 0.000 1.085 80 I CA 1.408 62.772 61.300 0.106 0.000 1.347 80 I CB -0.225 37.830 38.000 0.091 0.000 1.044 80 I HN 0.278 nan 8.210 nan 0.000 0.408 81 E N 0.994 121.223 120.200 0.049 0.000 2.051 81 E HA -0.314 4.012 4.350 -0.040 0.000 0.192 81 E C 2.147 178.745 176.600 -0.004 0.000 0.991 81 E CA 1.614 58.021 56.400 0.012 0.000 0.799 81 E CB -0.093 29.613 29.700 0.009 0.000 0.748 81 E HN 0.494 nan 8.360 nan 0.000 0.449 82 E N -0.308 119.904 120.200 0.021 0.000 2.085 82 E HA -0.239 4.087 4.350 -0.040 0.000 0.194 82 E C 1.966 178.577 176.600 0.017 0.000 0.994 82 E CA 1.308 57.717 56.400 0.015 0.000 0.801 82 E CB -0.353 29.367 29.700 0.033 0.000 0.743 82 E HN 0.354 nan 8.360 nan 0.000 0.453 83 F N 1.397 121.287 119.950 -0.100 0.000 2.102 83 F HA -0.161 4.342 4.527 -0.040 0.000 0.298 83 F C 1.909 177.574 175.800 -0.226 0.000 1.105 83 F CA 1.495 59.398 58.000 -0.162 0.000 1.239 83 F CB -0.352 38.523 39.000 -0.208 0.000 0.991 83 F HN 0.004 nan 8.300 nan 0.000 0.474 84 L N 0.126 121.087 121.223 -0.437 0.000 2.046 84 L HA -0.199 4.117 4.340 -0.040 0.000 0.208 84 L C 2.475 179.113 176.870 -0.387 0.000 1.077 84 L CA 1.855 56.383 54.840 -0.520 0.000 0.747 84 L CB -0.822 41.088 42.059 -0.248 0.000 0.896 84 L HN 0.214 nan 8.230 nan 0.000 0.432 85 E N 0.513 120.573 120.200 -0.234 0.000 2.150 85 E HA -0.176 4.150 4.350 -0.040 0.000 0.193 85 E C 2.036 178.536 176.600 -0.167 0.000 0.985 85 E CA 1.401 57.707 56.400 -0.156 0.000 0.814 85 E CB -0.001 29.648 29.700 -0.085 0.000 0.752 85 E HN 0.367 nan 8.360 nan 0.000 0.466 86 A N 0.245 122.942 122.820 -0.206 0.000 1.930 86 A HA -0.010 4.286 4.320 -0.040 0.000 0.215 86 A C 2.345 179.796 177.584 -0.221 0.000 1.176 86 A CA 1.368 53.306 52.037 -0.164 0.000 0.632 86 A CB -0.580 18.352 19.000 -0.114 0.000 0.819 86 A HN 0.371 nan 8.150 nan 0.000 0.445 87 V N -2.800 116.861 119.914 -0.421 0.000 3.052 87 V HA 0.322 4.418 4.120 -0.040 0.000 0.254 87 V C 0.585 176.500 176.094 -0.297 0.000 1.100 87 V CA 0.470 62.514 62.300 -0.427 0.000 1.112 87 V CB -0.543 30.798 31.823 -0.803 0.000 0.738 87 V HN 0.270 nan 8.190 nan 0.000 0.469 88 L N 1.606 122.629 121.223 -0.334 0.000 2.301 88 L HA 0.556 4.872 4.340 -0.040 0.000 0.278 88 L C -0.844 176.019 176.870 -0.012 0.000 1.022 88 L CA -0.235 54.384 54.840 -0.368 0.000 0.854 88 L CB 0.967 42.610 42.059 -0.693 0.000 1.226 88 L HN 0.211 nan 8.230 nan 0.000 0.429 89 C N 2.783 122.228 119.300 0.241 0.000 2.889 89 C HA 0.590 5.026 4.460 -0.040 0.000 0.307 89 C C -2.271 172.824 174.990 0.176 0.000 1.251 89 C CA -1.516 57.590 59.018 0.148 0.000 1.593 89 C CB 2.567 30.350 27.740 0.072 0.000 2.104 89 C HN 0.436 nan 8.230 nan 0.000 0.476 90 P HA 0.139 nan 4.420 nan 0.000 0.270 90 P C -1.747 175.557 177.300 0.007 0.000 1.223 90 P CA -0.425 62.694 63.100 0.032 0.000 0.785 90 P CB 0.196 31.910 31.700 0.024 0.000 0.923 91 P HA 0.111 nan 4.420 nan 0.000 0.245 91 P C 0.882 178.105 177.300 -0.128 0.000 1.206 91 P CA 0.799 63.866 63.100 -0.054 0.000 0.781 91 P CB 0.448 32.120 31.700 -0.048 0.000 0.994 92 R N -0.981 119.370 120.500 -0.249 0.000 2.148 92 R HA 0.031 4.347 4.340 -0.040 0.000 0.223 92 R C 0.162 176.051 176.300 -0.684 0.000 1.088 92 R CA 1.000 56.756 56.100 -0.574 0.000 0.985 92 R CB -0.227 29.509 30.300 -0.941 0.000 0.880 92 R HN 0.296 nan 8.270 nan 0.000 0.451 93 Y N -0.412 119.892 120.300 0.007 0.000 2.470 93 Y HA 0.346 4.872 4.550 -0.039 0.000 0.341 93 Y C -2.424 173.477 175.900 0.002 0.000 1.021 93 Y CA -3.796 54.308 58.100 0.007 0.000 1.025 93 Y CB 1.320 39.779 38.460 -0.001 0.000 1.266 93 Y HN -0.165 nan 8.280 nan 0.000 0.448 94 P HA 0.038 nan 4.420 nan 0.000 0.271 94 P C -0.724 176.619 177.300 0.072 0.000 1.216 94 P CA -0.338 62.815 63.100 0.088 0.000 0.776 94 P CB 1.026 32.770 31.700 0.073 0.000 0.881 95 K N 2.958 123.385 120.400 0.046 0.000 2.401 95 K HA 0.155 4.451 4.320 -0.040 0.000 0.278 95 K C 0.937 177.547 176.600 0.017 0.000 1.018 95 K CA -0.042 56.258 56.287 0.022 0.000 0.981 95 K CB 0.475 32.984 32.500 0.015 0.000 0.933 95 K HN 0.538 nan 8.250 nan 0.000 0.477 96 L N 1.295 122.520 121.223 0.002 0.000 2.817 96 L HA 0.176 4.492 4.340 -0.040 0.000 0.248 96 L C 0.682 177.550 176.870 -0.004 0.000 1.133 96 L CA -0.223 54.616 54.840 -0.001 0.000 0.935 96 L CB 0.531 42.583 42.059 -0.012 0.000 1.266 96 L HN 0.557 nan 8.230 nan 0.000 0.535 97 A N 1.496 124.313 122.820 -0.004 0.000 2.546 97 A HA 0.428 4.724 4.320 -0.040 0.000 0.243 97 A C 0.915 178.504 177.584 0.009 0.000 1.063 97 A CA 0.247 52.282 52.037 -0.002 0.000 0.757 97 A CB 0.035 19.033 19.000 -0.003 0.000 0.991 97 A HN 0.293 nan 8.150 nan 0.000 0.503 98 A N 2.125 124.952 122.820 0.012 0.000 2.555 98 A HA 0.294 4.590 4.320 -0.040 0.000 0.233 98 A C 1.147 178.745 177.584 0.024 0.000 1.060 98 A CA 0.236 52.288 52.037 0.025 0.000 0.759 98 A CB -0.116 18.899 19.000 0.026 0.000 0.995 98 A HN 0.958 nan 8.150 nan 0.000 0.506 99 L N 1.028 122.270 121.223 0.032 0.000 2.209 99 L HA 0.022 4.338 4.340 -0.040 0.000 0.207 99 L C 0.398 177.287 176.870 0.031 0.000 1.094 99 L CA 0.496 55.353 54.840 0.028 0.000 0.790 99 L CB -0.371 41.704 42.059 0.028 0.000 0.932 99 L HN 0.633 nan 8.230 nan 0.000 0.447 100 N N 0.960 119.688 118.700 0.047 0.000 2.444 100 N HA 0.181 4.897 4.740 -0.040 0.000 0.262 100 N C -1.829 173.711 175.510 0.049 0.000 0.974 100 N CA -1.264 51.822 53.050 0.060 0.000 0.933 100 N CB 1.674 40.222 38.487 0.102 0.000 1.137 100 N HN -0.149 nan 8.380 nan 0.000 0.498 101 P HA -0.205 nan 4.420 nan 0.000 0.216 101 P C 1.043 178.325 177.300 -0.031 0.000 1.154 101 P CA 1.287 64.387 63.100 0.000 0.000 0.865 101 P CB 0.587 32.286 31.700 -0.001 0.000 0.789 102 E N -0.402 119.781 120.200 -0.027 0.000 2.268 102 E HA -0.098 4.228 4.350 -0.040 0.000 0.195 102 E C 1.817 178.192 176.600 -0.375 0.000 0.995 102 E CA 0.620 56.932 56.400 -0.146 0.000 0.836 102 E CB -0.172 29.489 29.700 -0.065 0.000 0.763 102 E HN 0.127 nan 8.360 nan 0.000 0.491 103 S N 1.071 116.676 115.700 -0.159 0.000 2.419 103 S HA -0.108 4.338 4.470 -0.040 0.000 0.235 103 S C 1.368 175.873 174.600 -0.160 0.000 1.019 103 S CA 0.825 58.940 58.200 -0.142 0.000 0.982 103 S CB -0.160 63.093 63.200 0.088 0.000 0.789 103 S HN 0.359 nan 8.310 nan 0.000 0.490 104 N N 0.981 119.613 118.700 -0.115 0.000 2.515 104 N HA -0.003 4.713 4.740 -0.040 0.000 0.185 104 N C 1.444 176.894 175.510 -0.101 0.000 1.109 104 N CA 1.294 54.295 53.050 -0.083 0.000 0.903 104 N CB -0.009 38.450 38.487 -0.046 0.000 0.969 104 N HN 0.688 nan 8.380 nan 0.000 0.450 105 T N -3.776 110.681 114.554 -0.163 0.000 2.958 105 T HA 0.373 4.699 4.350 -0.040 0.000 0.256 105 T C 0.791 175.378 174.700 -0.190 0.000 0.983 105 T CA -0.289 61.728 62.100 -0.138 0.000 0.924 105 T CB 0.155 68.955 68.868 -0.114 0.000 1.136 105 T HN 0.077 nan 8.240 nan 0.000 0.506 106 A N 1.215 123.827 122.820 -0.348 0.000 2.545 106 A HA 0.509 4.805 4.320 -0.040 0.000 0.253 106 A C 1.735 179.216 177.584 -0.172 0.000 1.074 106 A CA 0.487 52.298 52.037 -0.377 0.000 0.760 106 A CB -1.318 17.187 19.000 -0.826 0.000 1.005 106 A HN 1.638 nan 8.150 nan 0.000 0.506 107 G N 1.591 110.335 108.800 -0.092 0.000 2.159 107 G HA2 -0.263 3.674 3.960 -0.040 0.000 0.256 107 G HA3 -0.263 3.674 3.960 -0.040 0.000 0.256 107 G C 0.755 175.667 174.900 0.019 0.000 0.977 107 G CA 0.436 45.525 45.100 -0.019 0.000 0.652 107 G HN 0.765 nan 8.290 nan 0.000 0.531 108 L N 0.996 122.219 121.223 0.001 0.000 2.191 108 L HA -0.024 4.292 4.340 -0.040 0.000 0.212 108 L C 2.695 179.616 176.870 0.085 0.000 1.103 108 L CA 1.825 56.689 54.840 0.039 0.000 0.769 108 L CB -0.382 41.686 42.059 0.016 0.000 0.908 108 L HN 0.512 nan 8.230 nan 0.000 0.438 109 D N -0.010 120.431 120.400 0.067 0.000 2.348 109 D HA -0.163 4.453 4.640 -0.040 0.000 0.216 109 D C 1.944 178.319 176.300 0.126 0.000 0.970 109 D CA 0.763 54.815 54.000 0.087 0.000 0.889 109 D CB -0.275 40.556 40.800 0.051 0.000 0.912 109 D HN 0.346 nan 8.370 nan 0.000 0.524 110 I N -0.539 120.117 120.570 0.144 0.000 2.252 110 I HA -0.184 3.962 4.170 -0.040 0.000 0.245 110 I C 2.093 178.362 176.117 0.253 0.000 1.102 110 I CA 0.708 62.106 61.300 0.163 0.000 1.385 110 I CB -0.252 37.840 38.000 0.154 0.000 1.064 110 I HN -0.124 nan 8.210 nan 0.000 0.414 111 F N 1.517 121.546 119.950 0.132 0.000 2.171 111 F HA -0.194 4.312 4.527 -0.036 0.000 0.300 111 F C 2.431 178.377 175.800 0.243 0.000 1.090 111 F CA 1.343 59.473 58.000 0.216 0.000 1.293 111 F CB -0.350 38.756 39.000 0.177 0.000 1.013 111 F HN 0.000 nan 8.300 nan 0.000 0.486 112 A N -0.115 122.842 122.820 0.228 0.000 1.968 112 A HA -0.106 4.190 4.320 -0.040 0.000 0.217 112 A C 2.231 179.831 177.584 0.026 0.000 1.169 112 A CA 1.061 53.151 52.037 0.089 0.000 0.638 112 A CB -0.415 18.650 19.000 0.108 0.000 0.812 112 A HN 0.191 nan 8.150 nan 0.000 0.446 113 K N -0.506 119.933 120.400 0.065 0.000 2.057 113 K HA -0.140 4.156 4.320 -0.040 0.000 0.207 113 K C 1.690 178.312 176.600 0.035 0.000 1.049 113 K CA 1.442 57.750 56.287 0.035 0.000 0.931 113 K CB -0.892 31.628 32.500 0.034 0.000 0.714 113 K HN 0.591 nan 8.250 nan 0.000 0.440 114 F N 2.373 122.272 119.950 -0.085 0.000 2.095 114 F HA -0.196 4.318 4.527 -0.023 0.000 0.298 114 F C 2.174 177.901 175.800 -0.120 0.000 1.104 114 F CA 1.536 59.474 58.000 -0.102 0.000 1.232 114 F CB -0.557 38.335 39.000 -0.180 0.000 0.987 114 F HN -0.093 nan 8.300 nan 0.000 0.475 115 S N 0.623 115.949 115.700 -0.623 0.000 2.370 115 S HA -0.192 4.254 4.470 -0.040 0.000 0.226 115 S C 2.326 176.694 174.600 -0.386 0.000 1.033 115 S CA 1.206 59.005 58.200 -0.668 0.000 1.011 115 S CB -0.946 62.034 63.200 -0.367 0.000 0.852 115 S HN 0.616 nan 8.310 nan 0.000 0.457 116 A N 0.532 123.231 122.820 -0.202 0.000 1.877 116 A HA -0.119 4.177 4.320 -0.040 0.000 0.216 116 A C 1.954 179.489 177.584 -0.082 0.000 1.186 116 A CA 1.658 53.630 52.037 -0.109 0.000 0.620 116 A CB -1.088 17.888 19.000 -0.041 0.000 0.822 116 A HN 0.565 nan 8.150 nan 0.000 0.443 117 Y N -0.156 120.015 120.300 -0.216 0.000 2.151 117 Y HA -0.206 4.321 4.550 -0.038 0.000 0.284 117 Y C 1.964 177.730 175.900 -0.223 0.000 1.166 117 Y CA 1.854 59.839 58.100 -0.192 0.000 1.163 117 Y CB -0.328 38.020 38.460 -0.186 0.000 0.974 117 Y HN 0.264 nan 8.280 nan 0.000 0.511 118 I N 0.060 120.373 120.570 -0.428 0.000 2.716 118 I HA -0.089 4.057 4.170 -0.040 0.000 0.259 118 I C 1.880 177.793 176.117 -0.340 0.000 1.172 118 I CA 1.207 62.209 61.300 -0.496 0.000 1.478 118 I CB -0.341 37.276 38.000 -0.638 0.000 1.104 118 I HN 0.078 nan 8.210 nan 0.000 0.439 119 K N 0.033 120.261 120.400 -0.287 0.000 2.365 119 K HA -0.011 4.285 4.320 -0.040 0.000 0.197 119 K C 0.708 177.215 176.600 -0.154 0.000 1.042 119 K CA -0.017 56.154 56.287 -0.194 0.000 0.987 119 K CB -0.315 32.088 32.500 -0.162 0.000 0.779 119 K HN 0.227 nan 8.250 nan 0.000 0.484 120 N N 1.110 119.718 118.700 -0.152 0.000 2.454 120 N HA -0.078 4.638 4.740 -0.040 0.000 0.260 120 N C 0.422 175.869 175.510 -0.104 0.000 1.218 120 N CA 0.163 53.150 53.050 -0.104 0.000 0.904 120 N CB 0.768 39.210 38.487 -0.075 0.000 1.065 120 N HN 0.038 nan 8.380 nan 0.000 0.462 121 S N 1.780 117.435 115.700 -0.074 0.000 2.578 121 S HA 0.125 4.571 4.470 -0.040 0.000 0.231 121 S C 0.173 174.748 174.600 -0.042 0.000 0.994 121 S CA -0.677 57.485 58.200 -0.064 0.000 0.956 121 S CB -0.279 62.886 63.200 -0.059 0.000 0.870 121 S HN 0.587 nan 8.310 nan 0.000 0.494 122 N N 3.652 122.333 118.700 -0.032 0.000 2.415 122 N HA 0.316 5.032 4.740 -0.040 0.000 0.246 122 N C -1.686 173.820 175.510 -0.007 0.000 1.078 122 N CA -2.085 50.956 53.050 -0.017 0.000 0.942 122 N CB 1.501 39.981 38.487 -0.011 0.000 1.140 122 N HN 0.086 nan 8.380 nan 0.000 0.501 123 P HA -0.109 nan 4.420 nan 0.000 0.219 123 P C 0.727 178.038 177.300 0.018 0.000 1.146 123 P CA 0.885 63.989 63.100 0.007 0.000 0.808 123 P CB 0.200 31.904 31.700 0.007 0.000 0.779 124 A N -0.831 121.997 122.820 0.014 0.000 2.119 124 A HA -0.068 4.228 4.320 -0.040 0.000 0.217 124 A C 1.989 179.588 177.584 0.024 0.000 1.153 124 A CA 0.902 52.950 52.037 0.018 0.000 0.692 124 A CB -1.159 17.848 19.000 0.013 0.000 0.799 124 A HN 0.174 nan 8.150 nan 0.000 0.458 125 L N -0.534 120.703 121.223 0.024 0.000 2.585 125 L HA 0.216 4.532 4.340 -0.040 0.000 0.226 125 L C 1.528 178.433 176.870 0.058 0.000 1.113 125 L CA 0.935 55.794 54.840 0.032 0.000 0.876 125 L CB -0.727 41.344 42.059 0.020 0.000 1.072 125 L HN 0.460 nan 8.230 nan 0.000 0.468 126 N N -0.104 118.636 118.700 0.067 0.000 2.061 126 N HA -0.241 4.476 4.740 -0.040 0.000 0.193 126 N C 1.320 176.924 175.510 0.157 0.000 1.030 126 N CA 2.108 55.233 53.050 0.125 0.000 0.856 126 N CB 0.090 38.639 38.487 0.103 0.000 1.023 126 N HN 0.302 nan 8.380 nan 0.000 0.424 127 D N -0.785 119.676 120.400 0.100 0.000 2.144 127 D HA -0.112 4.504 4.640 -0.040 0.000 0.200 127 D C 1.557 177.887 176.300 0.049 0.000 0.978 127 D CA 0.689 54.736 54.000 0.079 0.000 0.833 127 D CB -0.654 40.184 40.800 0.064 0.000 0.961 127 D HN 0.456 nan 8.370 nan 0.000 0.470 128 N N 0.198 118.924 118.700 0.044 0.000 2.084 128 N HA -0.106 4.610 4.740 -0.040 0.000 0.190 128 N C 1.716 177.232 175.510 0.011 0.000 1.030 128 N CA 0.907 53.973 53.050 0.026 0.000 0.849 128 N CB -0.137 38.365 38.487 0.025 0.000 1.012 128 N HN 0.069 nan 8.380 nan 0.000 0.423 129 L N 0.130 121.375 121.223 0.035 0.000 2.141 129 L HA -0.044 4.272 4.340 -0.040 0.000 0.209 129 L C 2.479 179.245 176.870 -0.173 0.000 1.094 129 L CA 0.946 55.797 54.840 0.018 0.000 0.763 129 L CB -0.463 41.686 42.059 0.151 0.000 0.908 129 L HN 0.390 nan 8.230 nan 0.000 0.437 130 E N 0.824 120.888 120.200 -0.228 0.000 2.072 130 E HA -0.267 4.059 4.350 -0.040 0.000 0.191 130 E C 2.186 178.643 176.600 -0.239 0.000 0.985 130 E CA 1.034 57.106 56.400 -0.546 0.000 0.801 130 E CB 0.142 29.702 29.700 -0.233 0.000 0.750 130 E HN 0.317 nan 8.360 nan 0.000 0.452 131 K N -0.127 120.226 120.400 -0.079 0.000 2.074 131 K HA -0.155 4.141 4.320 -0.040 0.000 0.209 131 K C 2.078 178.668 176.600 -0.017 0.000 1.048 131 K CA 1.601 57.881 56.287 -0.011 0.000 0.926 131 K CB -0.405 32.104 32.500 0.015 0.000 0.713 131 K HN 0.201 nan 8.250 nan 0.000 0.444 132 G N 1.455 110.227 108.800 -0.046 0.000 2.421 132 G HA2 -0.258 3.678 3.960 -0.040 0.000 0.216 132 G HA3 -0.258 3.678 3.960 -0.040 0.000 0.216 132 G C 1.393 176.272 174.900 -0.035 0.000 1.171 132 G CA 0.829 45.912 45.100 -0.028 0.000 0.775 132 G HN 0.301 nan 8.290 nan 0.000 0.543 133 L N 0.480 121.634 121.223 -0.114 0.000 2.017 133 L HA 0.081 4.397 4.340 -0.040 0.000 0.208 133 L C 2.752 179.635 176.870 0.023 0.000 1.073 133 L CA 1.438 56.211 54.840 -0.110 0.000 0.745 133 L CB -0.604 41.234 42.059 -0.369 0.000 0.894 133 L HN 0.216 nan 8.230 nan 0.000 0.432 134 L N -0.584 120.681 121.223 0.070 0.000 2.046 134 L HA -0.234 4.082 4.340 -0.040 0.000 0.208 134 L C 2.601 179.613 176.870 0.236 0.000 1.077 134 L CA 1.560 56.570 54.840 0.282 0.000 0.747 134 L CB -0.591 41.643 42.059 0.290 0.000 0.896 134 L HN 0.262 nan 8.230 nan 0.000 0.432 135 K N 0.530 120.995 120.400 0.109 0.000 2.057 135 K HA -0.126 4.170 4.320 -0.040 0.000 0.207 135 K C 2.019 178.628 176.600 0.014 0.000 1.049 135 K CA 1.604 57.918 56.287 0.046 0.000 0.931 135 K CB -0.386 32.130 32.500 0.027 0.000 0.714 135 K HN 0.221 nan 8.250 nan 0.000 0.440 136 A N 0.420 123.260 122.820 0.034 0.000 1.972 136 A HA -0.079 4.217 4.320 -0.040 0.000 0.219 136 A C 2.205 179.807 177.584 0.031 0.000 1.169 136 A CA 1.463 53.517 52.037 0.029 0.000 0.635 136 A CB -0.596 18.433 19.000 0.047 0.000 0.810 136 A HN 0.327 nan 8.150 nan 0.000 0.446 137 L N -1.117 120.159 121.223 0.089 0.000 2.109 137 L HA -0.133 4.183 4.340 -0.040 0.000 0.207 137 L C 2.557 179.365 176.870 -0.104 0.000 1.086 137 L CA 1.565 56.481 54.840 0.126 0.000 0.760 137 L CB -0.251 42.037 42.059 0.381 0.000 0.910 137 L HN 0.276 nan 8.230 nan 0.000 0.437 138 K N 0.123 120.341 120.400 -0.304 0.000 2.057 138 K HA -0.114 4.182 4.320 -0.040 0.000 0.207 138 K C 1.836 178.253 176.600 -0.304 0.000 1.049 138 K CA 1.402 57.298 56.287 -0.650 0.000 0.931 138 K CB -0.463 31.664 32.500 -0.622 0.000 0.714 138 K HN 0.039 nan 8.250 nan 0.000 0.440 139 V N 1.103 120.926 119.914 -0.152 0.000 2.287 139 V HA -0.235 3.861 4.120 -0.040 0.000 0.248 139 V C 2.276 178.342 176.094 -0.048 0.000 1.053 139 V CA 1.725 63.977 62.300 -0.080 0.000 1.027 139 V CB -0.603 31.194 31.823 -0.044 0.000 0.646 139 V HN 0.324 nan 8.190 nan 0.000 0.447 140 L N 0.830 122.027 121.223 -0.043 0.000 2.013 140 L HA -0.248 4.068 4.340 -0.040 0.000 0.212 140 L C 2.108 178.966 176.870 -0.021 0.000 1.073 140 L CA 2.631 57.464 54.840 -0.012 0.000 0.753 140 L CB -0.966 41.095 42.059 0.004 0.000 0.890 140 L HN 0.430 nan 8.230 nan 0.000 0.432 141 D N -0.952 119.392 120.400 -0.093 0.000 2.116 141 D HA -0.231 4.385 4.640 -0.040 0.000 0.193 141 D C 1.847 178.095 176.300 -0.086 0.000 0.998 141 D CA 1.513 55.449 54.000 -0.106 0.000 0.836 141 D CB -0.054 40.594 40.800 -0.253 0.000 0.951 141 D HN 0.397 nan 8.370 nan 0.000 0.449 142 N N -0.955 117.691 118.700 -0.090 0.000 2.188 142 N HA -0.175 4.541 4.740 -0.040 0.000 0.184 142 N C 1.526 177.019 175.510 -0.029 0.000 1.018 142 N CA 0.600 53.613 53.050 -0.061 0.000 0.858 142 N CB -0.546 37.909 38.487 -0.052 0.000 0.989 142 N HN 0.367 nan 8.380 nan 0.000 0.426 143 Y N 1.447 121.687 120.300 -0.100 0.000 2.145 143 Y HA -0.040 4.487 4.550 -0.039 0.000 0.286 143 Y C 2.097 177.931 175.900 -0.110 0.000 1.145 143 Y CA 1.309 59.351 58.100 -0.097 0.000 1.148 143 Y CB -0.365 38.033 38.460 -0.103 0.000 0.981 143 Y HN -0.028 nan 8.280 nan 0.000 0.507 144 L N -0.613 120.524 121.223 -0.142 0.000 2.217 144 L HA -0.143 4.174 4.340 -0.040 0.000 0.211 144 L C 2.173 178.924 176.870 -0.198 0.000 1.107 144 L CA 1.724 56.437 54.840 -0.212 0.000 0.783 144 L CB -0.593 41.376 42.059 -0.150 0.000 0.919 144 L HN 0.373 nan 8.230 nan 0.000 0.442 145 T N -5.214 109.250 114.554 -0.151 0.000 3.107 145 T HA 0.123 4.449 4.350 -0.040 0.000 0.249 145 T C 0.755 175.371 174.700 -0.141 0.000 1.096 145 T CA -0.256 61.771 62.100 -0.121 0.000 1.012 145 T CB 0.048 68.872 68.868 -0.072 0.000 0.977 145 T HN -0.003 nan 8.240 nan 0.000 0.527 146 S N 3.940 119.515 115.700 -0.208 0.000 2.489 146 S HA 0.461 4.907 4.470 -0.040 0.000 0.277 146 S C -2.516 171.956 174.600 -0.213 0.000 1.230 146 S CA -1.042 57.043 58.200 -0.191 0.000 1.053 146 S CB 0.986 64.060 63.200 -0.210 0.000 0.955 146 S HN 0.287 nan 8.310 nan 0.000 0.488 147 P HA 0.207 nan 4.420 nan 0.000 0.271 147 P C -0.543 176.675 177.300 -0.137 0.000 1.218 147 P CA -0.235 62.788 63.100 -0.129 0.000 0.780 147 P CB 0.439 32.088 31.700 -0.084 0.000 0.901 148 L N 4.581 125.726 121.223 -0.131 0.000 2.431 148 L HA 0.312 4.628 4.340 -0.040 0.000 0.260 148 L C -1.140 175.697 176.870 -0.055 0.000 1.098 148 L CA -2.035 52.745 54.840 -0.100 0.000 0.800 148 L CB 0.506 42.507 42.059 -0.096 0.000 1.210 148 L HN 0.232 nan 8.230 nan 0.000 0.465 149 P HA -0.150 nan 4.420 nan 0.000 0.219 149 P C 0.983 178.272 177.300 -0.018 0.000 1.146 149 P CA 0.923 64.011 63.100 -0.019 0.000 0.808 149 P CB 0.215 31.911 31.700 -0.007 0.000 0.779 150 E N -0.061 120.128 120.200 -0.018 0.000 2.268 150 E HA -0.150 4.177 4.350 -0.040 0.000 0.195 150 E C 1.059 177.648 176.600 -0.020 0.000 0.995 150 E CA 0.904 57.296 56.400 -0.014 0.000 0.836 150 E CB -0.220 29.475 29.700 -0.009 0.000 0.763 150 E HN 0.501 nan 8.360 nan 0.000 0.491 151 E N 0.386 120.568 120.200 -0.030 0.000 2.437 151 E HA 0.050 4.377 4.350 -0.040 0.000 0.189 151 E C 0.288 176.870 176.600 -0.030 0.000 1.054 151 E CA -0.250 56.130 56.400 -0.034 0.000 0.874 151 E CB 0.754 30.425 29.700 -0.048 0.000 1.011 151 E HN -0.114 nan 8.360 nan 0.000 0.474 152 V N 2.719 122.618 119.914 -0.024 0.000 2.584 152 V HA -0.133 3.964 4.120 -0.040 0.000 0.303 152 V C 0.015 176.097 176.094 -0.019 0.000 1.035 152 V CA 0.543 62.830 62.300 -0.021 0.000 1.172 152 V CB 0.031 31.845 31.823 -0.016 0.000 0.896 152 V HN 0.417 nan 8.190 nan 0.000 0.486 153 D N 3.404 123.792 120.400 -0.020 0.000 2.733 153 D HA -0.197 4.419 4.640 -0.040 0.000 0.232 153 D C 0.328 176.618 176.300 -0.017 0.000 1.161 153 D CA 1.571 55.560 54.000 -0.017 0.000 0.653 153 D CB -0.585 40.206 40.800 -0.014 0.000 1.052 153 D HN 1.048 nan 8.370 nan 0.000 0.424 154 E N -0.694 119.494 120.200 -0.020 0.000 2.145 154 E HA 0.599 4.925 4.350 -0.040 0.000 0.270 154 E C 0.176 176.763 176.600 -0.022 0.000 0.906 154 E CA -0.678 55.711 56.400 -0.020 0.000 0.761 154 E CB 1.958 31.646 29.700 -0.019 0.000 1.116 154 E HN 0.151 nan 8.360 nan 0.000 0.408 155 T N 0.070 114.612 114.554 -0.020 0.000 2.626 155 T HA 0.597 4.923 4.350 -0.040 0.000 0.299 155 T C -0.603 174.087 174.700 -0.017 0.000 1.181 155 T CA -0.690 61.398 62.100 -0.020 0.000 1.053 155 T CB 1.046 69.901 68.868 -0.021 0.000 1.566 155 T HN 0.624 nan 8.240 nan 0.000 0.486 156 S N -0.622 115.068 115.700 -0.016 0.000 2.548 156 S HA 0.732 5.178 4.470 -0.040 0.000 0.286 156 S C 1.383 175.975 174.600 -0.012 0.000 1.098 156 S CA -0.441 57.751 58.200 -0.013 0.000 0.930 156 S CB 1.450 64.641 63.200 -0.013 0.000 1.070 156 S HN 1.447 nan 8.310 nan 0.000 0.480 157 A N 0.947 123.761 122.820 -0.010 0.000 2.042 157 A HA -0.182 4.114 4.320 -0.040 0.000 0.222 157 A C 1.850 179.428 177.584 -0.009 0.000 1.167 157 A CA 2.188 54.219 52.037 -0.009 0.000 0.649 157 A CB -0.830 18.165 19.000 -0.008 0.000 0.809 157 A HN 0.994 nan 8.150 nan 0.000 0.457 158 E N -1.166 119.028 120.200 -0.009 0.000 2.415 158 E HA -0.010 4.316 4.350 -0.040 0.000 0.197 158 E C -0.224 176.370 176.600 -0.009 0.000 1.007 158 E CA 0.442 56.837 56.400 -0.008 0.000 0.890 158 E CB 0.317 30.013 29.700 -0.007 0.000 0.891 158 E HN 0.453 nan 8.360 nan 0.000 0.496 159 D N 1.344 121.736 120.400 -0.012 0.000 2.945 159 D HA 0.078 4.694 4.640 -0.040 0.000 0.366 159 D C -0.967 175.322 176.300 -0.019 0.000 1.352 159 D CA -0.093 53.898 54.000 -0.015 0.000 0.810 159 D CB 0.604 41.394 40.800 -0.016 0.000 1.170 159 D HN 0.204 nan 8.370 nan 0.000 0.461 160 E N -0.307 119.883 120.200 -0.017 0.000 2.414 160 E HA 0.284 4.610 4.350 -0.040 0.000 0.263 160 E C 1.233 177.819 176.600 -0.023 0.000 1.000 160 E CA 0.261 56.649 56.400 -0.019 0.000 0.914 160 E CB 0.726 30.417 29.700 -0.015 0.000 0.948 160 E HN 0.372 nan 8.360 nan 0.000 0.444 161 G N 1.820 110.604 108.800 -0.028 0.000 2.153 161 G HA2 -0.269 3.668 3.960 -0.040 0.000 0.252 161 G HA3 -0.269 3.668 3.960 -0.040 0.000 0.252 161 G C 0.029 174.904 174.900 -0.041 0.000 0.994 161 G CA 0.192 45.272 45.100 -0.033 0.000 0.698 161 G HN 0.367 nan 8.290 nan 0.000 0.521 162 V N 0.560 120.449 119.914 -0.040 0.000 2.459 162 V HA 0.696 4.792 4.120 -0.040 0.000 0.295 162 V C 0.801 176.861 176.094 -0.058 0.000 1.029 162 V CA -0.089 62.182 62.300 -0.047 0.000 0.874 162 V CB 1.731 33.533 31.823 -0.035 0.000 0.985 162 V HN 0.489 nan 8.190 nan 0.000 0.438 163 S N 3.080 118.733 115.700 -0.079 0.000 2.565 163 S HA 0.189 4.635 4.470 -0.040 0.000 0.276 163 S C 0.705 175.258 174.600 -0.079 0.000 1.326 163 S CA -0.365 57.780 58.200 -0.092 0.000 1.045 163 S CB 0.883 64.002 63.200 -0.136 0.000 0.918 163 S HN 0.725 nan 8.310 nan 0.000 0.505 164 Q N 2.288 122.043 119.800 -0.074 0.000 2.281 164 Q HA 0.089 4.405 4.340 -0.040 0.000 0.215 164 Q C 0.546 176.492 176.000 -0.089 0.000 0.867 164 Q CA 0.021 55.783 55.803 -0.068 0.000 0.940 164 Q CB 0.034 28.740 28.738 -0.054 0.000 1.111 164 Q HN 0.800 nan 8.270 nan 0.000 0.513 165 R N 0.654 121.092 120.500 -0.104 0.000 2.734 165 R HA 0.100 4.416 4.340 -0.040 0.000 0.266 165 R C 0.572 176.758 176.300 -0.190 0.000 1.044 165 R CA 0.150 56.174 56.100 -0.126 0.000 1.128 165 R CB 0.739 30.974 30.300 -0.109 0.000 1.010 165 R HN -0.194 nan 8.270 nan 0.000 0.461 166 K N 0.688 120.898 120.400 -0.317 0.000 2.116 166 K HA 0.054 4.350 4.320 -0.040 0.000 0.203 166 K C -0.050 176.147 176.600 -0.672 0.000 1.052 166 K CA 1.043 56.940 56.287 -0.649 0.000 0.952 166 K CB 0.016 31.800 32.500 -1.194 0.000 0.729 166 K HN 0.356 nan 8.250 nan 0.000 0.446 167 F N -0.947 119.055 119.950 0.086 0.000 2.814 167 F HA 0.241 4.744 4.527 -0.040 0.000 0.353 167 F C 1.335 177.107 175.800 -0.047 0.000 1.177 167 F CA -1.045 57.045 58.000 0.150 0.000 1.036 167 F CB 0.095 39.191 39.000 0.161 0.000 1.455 167 F HN -0.344 nan 8.300 nan 0.000 0.520 168 L N 0.016 121.321 121.223 0.136 0.000 2.083 168 L HA -0.169 4.147 4.340 -0.040 0.000 0.209 168 L C 1.050 177.997 176.870 0.127 0.000 1.083 168 L CA 1.921 56.773 54.840 0.020 0.000 0.752 168 L CB -0.186 41.894 42.059 0.034 0.000 0.899 168 L HN 0.628 nan 8.230 nan 0.000 0.433 169 D N -1.461 119.018 120.400 0.131 0.000 2.431 169 D HA 0.287 4.903 4.640 -0.040 0.000 0.213 169 D C 0.391 176.734 176.300 0.072 0.000 1.130 169 D CA 0.642 54.705 54.000 0.106 0.000 0.834 169 D CB 0.731 41.590 40.800 0.098 0.000 0.985 169 D HN 0.298 nan 8.370 nan 0.000 0.504 170 G N -0.263 108.584 108.800 0.080 0.000 2.334 170 G HA2 -0.144 3.792 3.960 -0.040 0.000 0.249 170 G HA3 -0.144 3.792 3.960 -0.040 0.000 0.249 170 G C -0.265 174.698 174.900 0.105 0.000 1.327 170 G CA -0.568 44.566 45.100 0.057 0.000 0.979 170 G HN -0.012 nan 8.290 nan 0.000 0.471 171 N N 1.128 119.886 118.700 0.096 0.000 2.336 171 N HA 0.155 4.871 4.740 -0.040 0.000 0.189 171 N C -0.121 175.590 175.510 0.336 0.000 1.113 171 N CA 0.637 53.753 53.050 0.110 0.000 0.858 171 N CB 0.488 38.991 38.487 0.027 0.000 0.970 171 N HN 0.452 nan 8.380 nan 0.000 0.471 172 E N 0.330 120.724 120.200 0.323 0.000 2.221 172 E HA 0.338 4.664 4.350 -0.040 0.000 0.268 172 E C 0.109 176.797 176.600 0.147 0.000 0.933 172 E CA -0.698 55.850 56.400 0.248 0.000 0.809 172 E CB 1.988 31.754 29.700 0.110 0.000 1.190 172 E HN 0.010 nan 8.360 nan 0.000 0.406 173 L N 1.722 122.831 121.223 -0.191 0.000 2.367 173 L HA 0.201 4.517 4.340 -0.040 0.000 0.275 173 L C 0.825 177.615 176.870 -0.133 0.000 1.129 173 L CA 0.100 54.714 54.840 -0.378 0.000 0.839 173 L CB 0.362 42.089 42.059 -0.554 0.000 1.133 173 L HN 0.621 nan 8.230 nan 0.000 0.453 174 T N -0.860 113.641 114.554 -0.088 0.000 2.883 174 T HA 0.426 4.753 4.350 -0.040 0.000 0.284 174 T C 1.163 175.836 174.700 -0.044 0.000 1.041 174 T CA -0.968 61.110 62.100 -0.036 0.000 1.007 174 T CB 1.118 69.990 68.868 0.005 0.000 1.220 174 T HN 0.394 nan 8.240 nan 0.000 0.552 175 L N 0.383 121.590 121.223 -0.026 0.000 2.127 175 L HA -0.072 4.244 4.340 -0.040 0.000 0.211 175 L C 3.132 179.989 176.870 -0.021 0.000 1.089 175 L CA 1.630 56.456 54.840 -0.025 0.000 0.757 175 L CB -0.993 41.055 42.059 -0.018 0.000 0.899 175 L HN 0.934 nan 8.230 nan 0.000 0.434 176 A N 0.022 122.833 122.820 -0.014 0.000 1.902 176 A HA -0.221 4.075 4.320 -0.040 0.000 0.217 176 A C 1.967 179.548 177.584 -0.006 0.000 1.181 176 A CA 1.887 53.918 52.037 -0.010 0.000 0.623 176 A CB -0.445 18.553 19.000 -0.003 0.000 0.818 176 A HN 0.402 nan 8.150 nan 0.000 0.443 177 D N -0.289 120.107 120.400 -0.008 0.000 2.144 177 D HA -0.124 4.492 4.640 -0.040 0.000 0.200 177 D C 2.006 178.244 176.300 -0.104 0.000 0.978 177 D CA 1.475 55.462 54.000 -0.021 0.000 0.833 177 D CB -0.484 40.260 40.800 -0.094 0.000 0.961 177 D HN 0.466 nan 8.370 nan 0.000 0.470 178 C N 1.061 120.308 119.300 -0.088 0.000 2.422 178 C HA -0.090 4.346 4.460 -0.040 0.000 0.279 178 C C 2.483 177.452 174.990 -0.036 0.000 1.305 178 C CA 0.276 59.253 59.018 -0.069 0.000 1.757 178 C CB -1.120 26.599 27.740 -0.034 0.000 1.962 178 C HN 0.353 nan 8.230 nan 0.000 0.499 179 N N 0.807 119.493 118.700 -0.023 0.000 2.148 179 N HA -0.057 4.659 4.740 -0.040 0.000 0.186 179 N C 1.529 177.015 175.510 -0.040 0.000 1.031 179 N CA 1.109 54.156 53.050 -0.006 0.000 0.848 179 N CB -0.455 38.035 38.487 0.006 0.000 1.005 179 N HN 0.341 nan 8.380 nan 0.000 0.427 180 L N 0.655 121.856 121.223 -0.038 0.000 2.072 180 L HA 0.135 4.452 4.340 -0.040 0.000 0.205 180 L C 2.082 178.900 176.870 -0.085 0.000 1.079 180 L CA 1.222 56.044 54.840 -0.030 0.000 0.752 180 L CB -0.635 41.445 42.059 0.036 0.000 0.906 180 L HN 0.204 nan 8.230 nan 0.000 0.436 181 L N -0.477 120.630 121.223 -0.194 0.000 2.056 181 L HA -0.118 4.198 4.340 -0.040 0.000 0.207 181 L C -0.249 176.494 176.870 -0.212 0.000 1.078 181 L CA 1.106 55.667 54.840 -0.464 0.000 0.749 181 L CB -1.589 39.848 42.059 -1.036 0.000 0.901 181 L HN 0.227 nan 8.230 nan 0.000 0.433 182 P HA -0.166 nan 4.420 nan 0.000 0.218 182 P C 1.249 178.574 177.300 0.042 0.000 1.149 182 P CA 1.362 64.528 63.100 0.109 0.000 0.817 182 P CB 0.094 31.816 31.700 0.037 0.000 0.785 183 K N -0.790 119.548 120.400 -0.104 0.000 2.044 183 K HA 0.029 4.325 4.320 -0.040 0.000 0.204 183 K C 2.042 178.667 176.600 0.041 0.000 1.049 183 K CA 0.906 57.071 56.287 -0.203 0.000 0.945 183 K CB -0.681 31.543 32.500 -0.460 0.000 0.724 183 K HN 0.106 nan 8.250 nan 0.000 0.440 184 L N 0.485 121.731 121.223 0.037 0.000 2.127 184 L HA -0.245 4.071 4.340 -0.040 0.000 0.211 184 L C 2.579 179.512 176.870 0.105 0.000 1.089 184 L CA 1.311 56.187 54.840 0.059 0.000 0.757 184 L CB -0.498 41.581 42.059 0.035 0.000 0.899 184 L HN 0.316 nan 8.230 nan 0.000 0.434 185 H N 0.291 119.417 119.070 0.094 0.000 2.326 185 H HA -0.135 4.397 4.556 -0.039 0.000 0.301 185 H C 2.154 177.537 175.328 0.091 0.000 1.081 185 H CA 1.770 57.947 56.048 0.216 0.000 1.334 185 H CB -0.045 29.933 29.762 0.360 0.000 1.385 185 H HN 0.172 nan 8.280 nan 0.000 0.504 186 I N -0.642 119.940 120.570 0.019 0.000 2.163 186 I HA -0.293 3.853 4.170 -0.040 0.000 0.243 186 I C 2.358 178.214 176.117 -0.435 0.000 1.085 186 I CA 1.231 62.460 61.300 -0.118 0.000 1.347 186 I CB -0.339 37.741 38.000 0.132 0.000 1.044 186 I HN 0.150 nan 8.210 nan 0.000 0.408 187 V N 0.386 119.982 119.914 -0.531 0.000 2.252 187 V HA -0.366 3.730 4.120 -0.040 0.000 0.249 187 V C 2.463 178.340 176.094 -0.361 0.000 1.056 187 V CA 2.042 63.813 62.300 -0.882 0.000 1.022 187 V CB -0.821 30.720 31.823 -0.469 0.000 0.641 187 V HN 0.476 nan 8.190 nan 0.000 0.445 188 Q N -0.683 119.033 119.800 -0.140 0.000 2.045 188 Q HA -0.213 4.103 4.340 -0.040 0.000 0.206 188 Q C 2.342 178.305 176.000 -0.061 0.000 0.991 188 Q CA 2.308 58.102 55.803 -0.015 0.000 0.851 188 Q CB -0.397 28.360 28.738 0.032 0.000 0.911 188 Q HN 0.556 nan 8.270 nan 0.000 0.418 189 V N -0.011 119.796 119.914 -0.178 0.000 2.295 189 V HA -0.232 3.864 4.120 -0.040 0.000 0.246 189 V C 2.229 178.280 176.094 -0.072 0.000 1.049 189 V CA 1.498 63.701 62.300 -0.161 0.000 1.024 189 V CB -0.445 31.227 31.823 -0.251 0.000 0.648 189 V HN 0.201 nan 8.190 nan 0.000 0.447 190 V N -1.075 118.795 119.914 -0.073 0.000 2.307 190 V HA -0.270 3.826 4.120 -0.040 0.000 0.245 190 V C 2.494 178.702 176.094 0.190 0.000 1.045 190 V CA 2.245 64.596 62.300 0.085 0.000 1.024 190 V CB -0.670 31.145 31.823 -0.013 0.000 0.651 190 V HN 0.641 nan 8.190 nan 0.000 0.449 191 C N -0.466 118.936 119.300 0.169 0.000 2.440 191 C HA -0.094 4.343 4.460 -0.040 0.000 0.278 191 C C 2.725 177.863 174.990 0.246 0.000 1.295 191 C CA 0.589 59.778 59.018 0.286 0.000 1.738 191 C CB -0.909 27.068 27.740 0.395 0.000 1.987 191 C HN 0.535 nan 8.230 nan 0.000 0.492 192 K N 1.219 121.705 120.400 0.145 0.000 2.009 192 K HA -0.224 4.072 4.320 -0.040 0.000 0.210 192 K C 2.121 178.708 176.600 -0.022 0.000 1.049 192 K CA 1.723 58.046 56.287 0.060 0.000 0.929 192 K CB -0.189 32.310 32.500 -0.001 0.000 0.714 192 K HN 0.244 nan 8.250 nan 0.000 0.440 193 K N 0.095 120.421 120.400 -0.124 0.000 2.057 193 K HA -0.142 4.154 4.320 -0.040 0.000 0.207 193 K C 1.088 177.417 176.600 -0.451 0.000 1.049 193 K CA 1.644 57.707 56.287 -0.375 0.000 0.931 193 K CB -0.008 32.120 32.500 -0.621 0.000 0.714 193 K HN 0.193 nan 8.250 nan 0.000 0.440 194 Y N -1.223 119.100 120.300 0.040 0.000 2.500 194 Y HA 0.351 4.887 4.550 -0.024 0.000 0.246 194 Y C 0.996 176.891 175.900 -0.008 0.000 1.146 194 Y CA -0.349 57.758 58.100 0.011 0.000 1.230 194 Y CB 1.016 39.475 38.460 -0.003 0.000 1.214 194 Y HN -0.088 nan 8.280 nan 0.000 0.526 195 R N -0.923 119.673 120.500 0.159 0.000 2.539 195 R HA 0.268 4.584 4.340 -0.040 0.000 0.342 195 R C 1.143 177.570 176.300 0.211 0.000 0.941 195 R CA 0.579 56.764 56.100 0.142 0.000 1.146 195 R CB 0.657 31.032 30.300 0.124 0.000 1.541 195 R HN 0.244 nan 8.270 nan 0.000 0.525 196 G N 2.108 111.007 108.800 0.165 0.000 2.179 196 G HA2 -0.322 3.614 3.960 -0.040 0.000 0.257 196 G HA3 -0.322 3.614 3.960 -0.040 0.000 0.257 196 G C -0.182 174.829 174.900 0.185 0.000 1.010 196 G CA 0.653 45.831 45.100 0.130 0.000 0.736 196 G HN 0.334 nan 8.290 nan 0.000 0.513 197 F N 2.245 122.250 119.950 0.092 0.000 2.436 197 F HA 0.692 5.198 4.527 -0.034 0.000 0.340 197 F C 0.570 176.405 175.800 0.057 0.000 1.113 197 F CA 0.147 58.208 58.000 0.103 0.000 1.022 197 F CB 1.763 40.891 39.000 0.213 0.000 1.128 197 F HN 0.274 nan 8.300 nan 0.000 0.466 198 T N 4.105 118.231 114.554 -0.715 0.000 2.906 198 T HA 0.566 4.892 4.350 -0.040 0.000 0.295 198 T C -0.255 173.924 174.700 -0.868 0.000 1.061 198 T CA -0.867 60.930 62.100 -0.504 0.000 1.000 198 T CB 1.404 70.138 68.868 -0.225 0.000 1.103 198 T HN 0.556 nan 8.240 nan 0.000 0.486 199 I N 2.748 123.103 120.570 -0.358 0.000 2.775 199 I HA 0.171 4.317 4.170 -0.040 0.000 0.290 199 I C -2.008 173.955 176.117 -0.256 0.000 1.203 199 I CA -1.492 59.658 61.300 -0.249 0.000 1.433 199 I CB 0.162 38.139 38.000 -0.038 0.000 1.354 199 I HN 0.428 nan 8.210 nan 0.000 0.579 200 P HA 0.029 nan 4.420 nan 0.000 0.271 200 P C 0.323 177.509 177.300 -0.190 0.000 1.216 200 P CA -0.166 62.627 63.100 -0.511 0.000 0.776 200 P CB 0.554 31.722 31.700 -0.887 0.000 0.881 201 E N 2.151 122.226 120.200 -0.208 0.000 2.204 201 E HA -0.163 4.163 4.350 -0.040 0.000 0.195 201 E C 1.694 178.274 176.600 -0.034 0.000 0.990 201 E CA 1.292 57.529 56.400 -0.272 0.000 0.821 201 E CB -0.507 29.053 29.700 -0.233 0.000 0.750 201 E HN 0.490 nan 8.360 nan 0.000 0.477 202 A N 0.575 123.404 122.820 0.015 0.000 2.209 202 A HA -0.058 4.238 4.320 -0.040 0.000 0.212 202 A C 0.466 178.302 177.584 0.420 0.000 1.158 202 A CA 0.113 52.247 52.037 0.163 0.000 0.742 202 A CB -0.341 18.749 19.000 0.150 0.000 0.790 202 A HN -0.006 nan 8.150 nan 0.000 0.472 203 F N 1.141 121.194 119.950 0.172 0.000 2.605 203 F HA 0.269 4.771 4.527 -0.041 0.000 0.352 203 F C 1.245 177.166 175.800 0.202 0.000 1.236 203 F CA -1.129 56.954 58.000 0.139 0.000 1.267 203 F CB -0.186 38.860 39.000 0.077 0.000 1.632 203 F HN 0.182 nan 8.300 nan 0.000 0.639 204 R N 0.667 121.349 120.500 0.304 0.000 2.115 204 R HA -0.069 4.247 4.340 -0.040 0.000 0.230 204 R C 2.223 178.631 176.300 0.180 0.000 1.111 204 R CA 0.957 57.194 56.100 0.229 0.000 0.976 204 R CB -0.761 29.616 30.300 0.129 0.000 0.870 204 R HN 0.618 nan 8.270 nan 0.000 0.445 205 G N 0.804 109.678 108.800 0.123 0.000 2.404 205 G HA2 -0.172 3.764 3.960 -0.040 0.000 0.215 205 G HA3 -0.172 3.764 3.960 -0.040 0.000 0.215 205 G C 1.566 176.524 174.900 0.097 0.000 1.174 205 G CA 0.564 45.702 45.100 0.064 0.000 0.780 205 G HN 0.126 nan 8.290 nan 0.000 0.537 206 V N 0.692 120.667 119.914 0.101 0.000 2.343 206 V HA -0.194 3.902 4.120 -0.040 0.000 0.247 206 V C 2.579 178.698 176.094 0.042 0.000 1.051 206 V CA 1.856 64.209 62.300 0.087 0.000 1.036 206 V CB -0.684 31.169 31.823 0.051 0.000 0.654 206 V HN 0.418 nan 8.190 nan 0.000 0.451 207 H N 0.070 119.247 119.070 0.179 0.000 2.319 207 H HA -0.168 4.365 4.556 -0.040 0.000 0.299 207 H C 2.536 177.939 175.328 0.125 0.000 1.092 207 H CA 2.222 58.352 56.048 0.135 0.000 1.302 207 H CB -0.182 29.637 29.762 0.095 0.000 1.373 207 H HN 0.305 nan 8.280 nan 0.000 0.497 208 R N -0.223 120.402 120.500 0.209 0.000 2.083 208 R HA -0.199 4.117 4.340 -0.040 0.000 0.237 208 R C 2.310 178.693 176.300 0.138 0.000 1.137 208 R CA 1.508 57.687 56.100 0.132 0.000 0.951 208 R CB -0.402 29.945 30.300 0.079 0.000 0.851 208 R HN 0.231 nan 8.270 nan 0.000 0.434 209 Y N 1.280 121.586 120.300 0.010 0.000 2.053 209 Y HA -0.262 4.264 4.550 -0.041 0.000 0.277 209 Y C 1.848 177.764 175.900 0.027 0.000 1.159 209 Y CA 1.878 59.979 58.100 0.001 0.000 1.125 209 Y CB -0.626 37.836 38.460 0.004 0.000 0.969 209 Y HN 0.040 nan 8.280 nan 0.000 0.492 210 L N -0.977 120.247 121.223 0.002 0.000 2.042 210 L HA -0.279 4.037 4.340 -0.040 0.000 0.210 210 L C 2.562 179.516 176.870 0.139 0.000 1.076 210 L CA 1.617 56.432 54.840 -0.041 0.000 0.749 210 L CB -0.864 41.298 42.059 0.171 0.000 0.893 210 L HN 0.146 nan 8.230 nan 0.000 0.432 211 S N -0.078 115.731 115.700 0.181 0.000 2.353 211 S HA -0.159 4.287 4.470 -0.040 0.000 0.222 211 S C 1.763 176.450 174.600 0.144 0.000 1.035 211 S CA 1.392 59.704 58.200 0.187 0.000 1.025 211 S CB -0.353 62.924 63.200 0.128 0.000 0.902 211 S HN 0.457 nan 8.310 nan 0.000 0.440 212 N N 1.694 120.442 118.700 0.080 0.000 2.120 212 N HA -0.042 4.674 4.740 -0.040 0.000 0.188 212 N C 1.887 177.528 175.510 0.219 0.000 1.024 212 N CA 1.258 54.358 53.050 0.082 0.000 0.852 212 N CB -0.502 37.911 38.487 -0.124 0.000 1.003 212 N HN 0.411 nan 8.380 nan 0.000 0.424 213 A N 0.691 123.563 122.820 0.087 0.000 1.877 213 A HA -0.143 4.153 4.320 -0.040 0.000 0.216 213 A C 1.806 179.432 177.584 0.071 0.000 1.186 213 A CA 1.081 53.051 52.037 -0.111 0.000 0.620 213 A CB -0.984 17.551 19.000 -0.775 0.000 0.822 213 A HN 0.270 nan 8.150 nan 0.000 0.443 214 Y N -0.080 120.370 120.300 0.250 0.000 2.403 214 Y HA -0.028 4.497 4.550 -0.041 0.000 0.291 214 Y C 2.647 178.578 175.900 0.051 0.000 1.143 214 Y CA 0.560 58.754 58.100 0.157 0.000 1.257 214 Y CB -0.454 38.064 38.460 0.097 0.000 0.984 214 Y HN 0.329 nan 8.280 nan 0.000 0.550 215 A N -0.518 122.408 122.820 0.177 0.000 2.206 215 A HA 0.037 4.333 4.320 -0.040 0.000 0.211 215 A C 0.978 178.595 177.584 0.055 0.000 1.158 215 A CA 0.252 52.353 52.037 0.107 0.000 0.761 215 A CB -0.119 18.943 19.000 0.102 0.000 0.801 215 A HN -0.040 nan 8.150 nan 0.000 0.473 216 R N 0.434 120.952 120.500 0.029 0.000 2.295 216 R HA 0.207 4.523 4.340 -0.040 0.000 0.324 216 R C 0.758 176.934 176.300 -0.207 0.000 0.968 216 R CA 0.078 56.135 56.100 -0.072 0.000 0.837 216 R CB 0.976 31.215 30.300 -0.101 0.000 1.133 216 R HN 0.740 nan 8.270 nan 0.000 0.450 217 E N 1.666 121.693 120.200 -0.288 0.000 2.160 217 E HA -0.253 4.073 4.350 -0.040 0.000 0.195 217 E C 0.212 176.234 176.600 -0.964 0.000 0.991 217 E CA 1.499 57.596 56.400 -0.505 0.000 0.810 217 E CB 0.119 29.597 29.700 -0.370 0.000 0.742 217 E HN 0.482 nan 8.360 nan 0.000 0.466 218 E N 0.162 119.775 120.200 -0.979 0.000 2.118 218 E HA -0.150 4.177 4.350 -0.040 0.000 0.195 218 E C 1.490 177.730 176.600 -0.599 0.000 0.992 218 E CA 1.419 57.176 56.400 -1.072 0.000 0.804 218 E CB -0.259 29.075 29.700 -0.611 0.000 0.741 218 E HN 0.415 nan 8.360 nan 0.000 0.458 219 F N 0.236 119.842 119.950 -0.575 0.000 2.243 219 F HA 0.279 4.781 4.527 -0.042 0.000 0.287 219 F C 2.041 177.582 175.800 -0.433 0.000 1.067 219 F CA 0.987 58.705 58.000 -0.469 0.000 1.304 219 F CB -0.672 38.048 39.000 -0.466 0.000 1.087 219 F HN -0.016 nan 8.300 nan 0.000 0.513 220 A N -0.529 121.939 122.820 -0.587 0.000 1.930 220 A HA -0.077 4.219 4.320 -0.040 0.000 0.217 220 A C 2.187 179.485 177.584 -0.475 0.000 1.175 220 A CA 1.835 53.523 52.037 -0.582 0.000 0.627 220 A CB -1.094 17.752 19.000 -0.258 0.000 0.815 220 A HN 0.389 nan 8.150 nan 0.000 0.443 221 S N -0.595 114.825 115.700 -0.467 0.000 2.558 221 S HA -0.008 4.439 4.470 -0.040 0.000 0.217 221 S C 1.558 175.955 174.600 -0.338 0.000 0.975 221 S CA 1.069 59.074 58.200 -0.326 0.000 0.912 221 S CB -0.099 62.966 63.200 -0.225 0.000 0.776 221 S HN 0.852 nan 8.310 nan 0.000 0.526 222 T N -2.009 112.244 114.554 -0.501 0.000 3.054 222 T HA 0.251 4.577 4.350 -0.040 0.000 0.255 222 T C 0.525 175.084 174.700 -0.235 0.000 1.035 222 T CA -0.323 61.484 62.100 -0.489 0.000 0.941 222 T CB -0.632 67.821 68.868 -0.692 0.000 1.026 222 T HN 0.165 nan 8.240 nan 0.000 0.533 223 C N 3.660 122.763 119.300 -0.327 0.000 2.593 223 C HA 0.471 4.907 4.460 -0.040 0.000 0.409 223 C C -1.823 173.124 174.990 -0.072 0.000 1.304 223 C CA -1.264 57.583 59.018 -0.285 0.000 2.007 223 C CB 0.387 27.781 27.740 -0.576 0.000 2.614 223 C HN 0.395 nan 8.230 nan 0.000 0.585 224 P HA 0.111 nan 4.420 nan 0.000 0.271 224 P C -0.531 176.824 177.300 0.091 0.000 1.233 224 P CA -0.033 63.121 63.100 0.091 0.000 0.789 224 P CB 0.399 32.181 31.700 0.136 0.000 0.951 225 D N 1.121 121.568 120.400 0.078 0.000 2.472 225 D HA -0.052 4.564 4.640 -0.040 0.000 0.237 225 D C 1.027 177.384 176.300 0.094 0.000 1.141 225 D CA 0.394 54.435 54.000 0.069 0.000 0.875 225 D CB 0.099 40.931 40.800 0.052 0.000 1.192 225 D HN 0.313 nan 8.370 nan 0.000 0.450 226 D N 1.346 121.795 120.400 0.082 0.000 2.149 226 D HA -0.204 4.412 4.640 -0.040 0.000 0.194 226 D C 1.614 177.950 176.300 0.060 0.000 1.001 226 D CA 1.093 55.128 54.000 0.059 0.000 0.849 226 D CB 0.096 40.904 40.800 0.014 0.000 0.939 226 D HN 0.562 nan 8.370 nan 0.000 0.449 227 E N 0.119 120.352 120.200 0.054 0.000 2.085 227 E HA -0.193 4.134 4.350 -0.040 0.000 0.194 227 E C 1.837 178.492 176.600 0.091 0.000 0.994 227 E CA 0.861 57.298 56.400 0.061 0.000 0.801 227 E CB 0.194 29.922 29.700 0.047 0.000 0.743 227 E HN 0.234 nan 8.360 nan 0.000 0.453 228 E N 0.401 120.658 120.200 0.096 0.000 2.077 228 E HA -0.176 4.150 4.350 -0.040 0.000 0.193 228 E C 2.211 178.902 176.600 0.153 0.000 0.989 228 E CA 0.768 57.235 56.400 0.112 0.000 0.800 228 E CB -0.252 29.511 29.700 0.105 0.000 0.746 228 E HN 0.413 nan 8.360 nan 0.000 0.452 229 I N 1.096 121.767 120.570 0.168 0.000 2.202 229 I HA -0.254 3.892 4.170 -0.040 0.000 0.242 229 I C 2.256 178.554 176.117 0.302 0.000 1.091 229 I CA 1.149 62.589 61.300 0.233 0.000 1.368 229 I CB -0.294 37.806 38.000 0.167 0.000 1.058 229 I HN 0.078 nan 8.210 nan 0.000 0.410 230 E N 0.877 121.213 120.200 0.227 0.000 2.085 230 E HA -0.229 4.097 4.350 -0.040 0.000 0.194 230 E C 2.320 179.130 176.600 0.350 0.000 0.994 230 E CA 1.219 57.804 56.400 0.310 0.000 0.801 230 E CB -0.179 29.607 29.700 0.142 0.000 0.743 230 E HN 0.467 nan 8.360 nan 0.000 0.453 231 L N 0.561 121.919 121.223 0.224 0.000 2.046 231 L HA -0.171 4.145 4.340 -0.040 0.000 0.208 231 L C 2.619 179.571 176.870 0.137 0.000 1.077 231 L CA 0.888 55.829 54.840 0.167 0.000 0.747 231 L CB -0.504 41.622 42.059 0.112 0.000 0.896 231 L HN 0.168 nan 8.230 nan 0.000 0.432 232 A N -0.732 122.178 122.820 0.150 0.000 1.940 232 A HA -0.246 4.050 4.320 -0.040 0.000 0.219 232 A C 1.830 179.365 177.584 -0.081 0.000 1.176 232 A CA 1.643 53.711 52.037 0.051 0.000 0.631 232 A CB -0.719 18.344 19.000 0.106 0.000 0.814 232 A HN 0.479 nan 8.150 nan 0.000 0.446 233 Y N -0.960 119.382 120.300 0.070 0.000 2.457 233 Y HA 0.118 4.651 4.550 -0.028 0.000 0.263 233 Y C 2.119 177.887 175.900 -0.220 0.000 1.164 233 Y CA 0.460 58.544 58.100 -0.027 0.000 1.274 233 Y CB 0.146 38.638 38.460 0.054 0.000 1.097 233 Y HN 0.500 nan 8.280 nan 0.000 0.523 234 E N 0.792 120.974 120.200 -0.030 0.000 2.058 234 E HA -0.325 4.002 4.350 -0.040 0.000 0.194 234 E C 1.990 178.468 176.600 -0.204 0.000 0.997 234 E CA 1.542 57.854 56.400 -0.147 0.000 0.801 234 E CB 0.024 29.765 29.700 0.068 0.000 0.746 234 E HN 0.545 nan 8.360 nan 0.000 0.450 235 Q N -0.000 119.726 119.800 -0.122 0.000 2.084 235 Q HA -0.152 4.164 4.340 -0.040 0.000 0.202 235 Q C 2.308 178.220 176.000 -0.146 0.000 0.978 235 Q CA 2.065 57.801 55.803 -0.113 0.000 0.844 235 Q CB 0.115 28.803 28.738 -0.083 0.000 0.898 235 Q HN 0.399 nan 8.270 nan 0.000 0.426 236 V N -3.462 116.348 119.914 -0.172 0.000 2.878 236 V HA 0.201 4.297 4.120 -0.040 0.000 0.250 236 V C 1.861 177.830 176.094 -0.207 0.000 1.075 236 V CA 1.134 63.336 62.300 -0.164 0.000 1.096 236 V CB -0.405 31.325 31.823 -0.156 0.000 0.724 236 V HN 0.279 nan 8.190 nan 0.000 0.467 237 A N 1.869 124.502 122.820 -0.312 0.000 2.067 237 A HA -0.011 4.285 4.320 -0.040 0.000 0.217 237 A C 2.230 179.597 177.584 -0.362 0.000 1.156 237 A CA 1.368 53.146 52.037 -0.432 0.000 0.683 237 A CB -0.399 18.091 19.000 -0.851 0.000 0.808 237 A HN 0.787 nan 8.150 nan 0.000 0.455 238 K N -0.655 119.564 120.400 -0.301 0.000 2.426 238 K HA 0.392 4.688 4.320 -0.040 0.000 0.193 238 K C 1.623 178.170 176.600 -0.087 0.000 1.028 238 K CA 0.816 57.017 56.287 -0.143 0.000 1.047 238 K CB -0.143 32.304 32.500 -0.088 0.000 0.821 238 K HN 0.174 nan 8.250 nan 0.000 0.513 239 A N 1.704 124.460 122.820 -0.108 0.000 1.930 239 A HA -0.007 4.289 4.320 -0.040 0.000 0.217 239 A C 1.040 178.585 177.584 -0.065 0.000 1.175 239 A CA 0.349 52.339 52.037 -0.079 0.000 0.627 239 A CB -0.318 18.630 19.000 -0.087 0.000 0.815 239 A HN 0.379 nan 8.150 nan 0.000 0.443 240 L N 1.274 122.449 121.223 -0.080 0.000 2.477 240 L HA 0.189 4.505 4.340 -0.040 0.000 0.272 240 L C -0.150 176.700 176.870 -0.034 0.000 1.157 240 L CA 0.376 55.179 54.840 -0.062 0.000 0.889 240 L CB 0.209 42.216 42.059 -0.088 0.000 1.158 240 L HN 0.166 nan 8.230 nan 0.000 0.473 241 K N 0.000 120.387 120.400 -0.021 0.000 2.780 241 K HA 0.000 4.296 4.320 -0.040 0.000 0.191 241 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 241 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543