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 3def_1_A DATA FIRST_RESID 6 DATA SEQUENCE REWVGFQQFP AATQEKLIEF FGKLKQKDMN SMTVLVLGKG GVGKSSTVNS DATA SEQUENCE LIGEQVVRVS PFQAXGLRPV MVSRTMGGFT INIIDTPGLV EAGYVNHQAL DATA SEQUENCE ELIKGFLVNR TIDVLLYVDR LDVYAVDELD KQVVIAITQT FGKEIWCKTL DATA SEQUENCE LVLTHAQFSP PDELSYETFS SKRSDSLLKT IRAGSKMRKQ EFEDSAIAVV DATA SEQUENCE YAENSGRCSK NDKDEKALPN GEAWIPNLVK AITDVATNQR KAIHV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.309 176.300 0.015 0.000 0.893 6 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 6 R CB 0.000 30.300 30.300 0.000 0.000 0.687 7 E N 0.875 121.106 120.200 0.051 0.000 2.437 7 E HA -0.056 4.299 4.350 0.008 0.000 0.263 7 E C -0.671 176.048 176.600 0.197 0.000 1.030 7 E CA 0.200 56.662 56.400 0.104 0.000 0.934 7 E CB 0.434 30.189 29.700 0.090 0.000 0.943 7 E HN 0.348 nan 8.360 nan 0.000 0.444 8 W N 6.538 127.857 121.300 0.032 0.000 1.912 8 W HA 0.191 4.855 4.660 0.007 0.000 0.399 8 W C 0.183 176.763 176.519 0.102 0.000 0.800 8 W CA -0.843 56.544 57.345 0.072 0.000 1.593 8 W CB -0.418 29.097 29.460 0.092 0.000 1.769 8 W HN 0.417 nan 8.180 nan 0.000 0.281 9 V N 3.588 123.701 119.914 0.333 0.000 2.332 9 V HA -0.255 3.870 4.120 0.008 0.000 0.248 9 V C 2.420 178.550 176.094 0.060 0.000 1.055 9 V CA 2.585 64.979 62.300 0.156 0.000 1.038 9 V CB -1.157 30.730 31.823 0.105 0.000 0.651 9 V HN 0.586 nan 8.190 nan 0.000 0.450 10 G N -1.062 107.827 108.800 0.149 0.000 2.475 10 G HA2 -0.342 3.622 3.960 0.008 0.000 0.220 10 G HA3 -0.342 3.622 3.960 0.008 0.000 0.220 10 G C 1.533 176.085 174.900 -0.580 0.000 1.125 10 G CA 0.960 45.992 45.100 -0.113 0.000 0.755 10 G HN 0.509 nan 8.290 nan 0.000 0.565 11 F N 1.153 120.571 119.950 -0.886 0.000 2.202 11 F HA -0.097 4.434 4.527 0.007 0.000 0.301 11 F C 2.745 178.295 175.800 -0.417 0.000 1.082 11 F CA 1.655 59.137 58.000 -0.862 0.000 1.313 11 F CB 0.130 38.499 39.000 -1.051 0.000 1.024 11 F HN 0.106 nan 8.300 nan 0.000 0.495 12 Q N -0.007 119.651 119.800 -0.236 0.000 2.297 12 Q HA -0.168 4.177 4.340 0.008 0.000 0.204 12 Q C 2.089 177.942 176.000 -0.245 0.000 0.962 12 Q CA 1.053 56.758 55.803 -0.162 0.000 0.879 12 Q CB -0.610 28.100 28.738 -0.046 0.000 0.947 12 Q HN 0.529 nan 8.270 nan 0.000 0.462 13 Q N -0.022 119.569 119.800 -0.348 0.000 2.425 13 Q HA -0.003 4.342 4.340 0.008 0.000 0.204 13 Q C -0.283 175.519 176.000 -0.330 0.000 0.933 13 Q CA -0.019 55.597 55.803 -0.311 0.000 0.939 13 Q CB -0.008 28.553 28.738 -0.296 0.000 1.044 13 Q HN 0.058 nan 8.270 nan 0.000 0.513 14 F N 3.006 122.754 119.950 -0.338 0.000 2.459 14 F HA 0.327 4.860 4.527 0.011 0.000 0.346 14 F C -1.589 174.022 175.800 -0.314 0.000 1.128 14 F CA -2.325 55.461 58.000 -0.357 0.000 1.268 14 F CB -0.209 38.471 39.000 -0.533 0.000 1.161 14 F HN 0.007 nan 8.300 nan 0.000 0.583 15 P HA 0.067 nan 4.420 nan 0.000 0.270 15 P C 0.074 177.297 177.300 -0.129 0.000 1.223 15 P CA 0.042 63.093 63.100 -0.081 0.000 0.785 15 P CB 0.532 32.189 31.700 -0.071 0.000 0.923 16 A N 2.676 125.427 122.820 -0.115 0.000 1.892 16 A HA -0.230 4.095 4.320 0.008 0.000 0.218 16 A C 2.197 179.700 177.584 -0.136 0.000 1.188 16 A CA 2.544 54.509 52.037 -0.119 0.000 0.631 16 A CB -1.748 17.202 19.000 -0.083 0.000 0.822 16 A HN 0.576 nan 8.150 nan 0.000 0.447 17 A N -1.381 121.364 122.820 -0.124 0.000 1.940 17 A HA -0.093 4.232 4.320 0.008 0.000 0.219 17 A C 2.301 179.774 177.584 -0.186 0.000 1.176 17 A CA 2.350 54.307 52.037 -0.133 0.000 0.631 17 A CB -1.156 17.781 19.000 -0.105 0.000 0.814 17 A HN 0.457 nan 8.150 nan 0.000 0.446 18 T N -0.161 114.258 114.554 -0.225 0.000 2.812 18 T HA -0.132 4.223 4.350 0.008 0.000 0.264 18 T C 2.069 176.543 174.700 -0.377 0.000 1.042 18 T CA 1.544 63.444 62.100 -0.333 0.000 1.140 18 T CB -0.249 68.362 68.868 -0.427 0.000 0.870 18 T HN 0.622 nan 8.240 nan 0.000 0.445 19 Q N 0.764 120.349 119.800 -0.358 0.000 2.077 19 Q HA -0.205 4.140 4.340 0.008 0.000 0.206 19 Q C 2.376 178.304 176.000 -0.120 0.000 0.989 19 Q CA 1.684 57.285 55.803 -0.337 0.000 0.853 19 Q CB -0.192 28.327 28.738 -0.365 0.000 0.907 19 Q HN 0.604 nan 8.270 nan 0.000 0.418 20 E N 0.618 120.722 120.200 -0.161 0.000 2.049 20 E HA -0.229 4.126 4.350 0.008 0.000 0.198 20 E C 1.900 178.321 176.600 -0.297 0.000 1.007 20 E CA 1.067 57.369 56.400 -0.164 0.000 0.809 20 E CB 0.209 29.820 29.700 -0.149 0.000 0.749 20 E HN 0.095 nan 8.360 nan 0.000 0.450 21 K N 0.156 120.316 120.400 -0.400 0.000 2.026 21 K HA -0.153 4.171 4.320 0.008 0.000 0.208 21 K C 2.220 178.165 176.600 -1.092 0.000 1.048 21 K CA 0.732 56.567 56.287 -0.754 0.000 0.929 21 K CB -0.425 31.741 32.500 -0.558 0.000 0.713 21 K HN 0.173 nan 8.250 nan 0.000 0.439 22 L N 1.193 122.036 121.223 -0.633 0.000 2.083 22 L HA -0.152 4.192 4.340 0.008 0.000 0.209 22 L C 2.231 178.737 176.870 -0.606 0.000 1.083 22 L CA 1.150 55.612 54.840 -0.630 0.000 0.752 22 L CB -0.510 41.399 42.059 -0.251 0.000 0.899 22 L HN 0.104 nan 8.230 nan 0.000 0.433 23 I N -0.561 119.846 120.570 -0.271 0.000 2.252 23 I HA -0.251 3.924 4.170 0.008 0.000 0.245 23 I C 2.515 178.501 176.117 -0.218 0.000 1.102 23 I CA 1.149 62.360 61.300 -0.148 0.000 1.385 23 I CB -1.033 36.940 38.000 -0.044 0.000 1.064 23 I HN 0.484 nan 8.210 nan 0.000 0.414 24 E N 0.861 120.852 120.200 -0.349 0.000 2.058 24 E HA -0.245 4.109 4.350 0.008 0.000 0.194 24 E C 2.333 178.832 176.600 -0.169 0.000 0.997 24 E CA 1.532 57.757 56.400 -0.293 0.000 0.801 24 E CB -0.088 29.361 29.700 -0.417 0.000 0.746 24 E HN 0.272 nan 8.360 nan 0.000 0.450 25 F N 0.096 119.893 119.950 -0.255 0.000 2.113 25 F HA -0.109 4.420 4.527 0.003 0.000 0.297 25 F C 2.224 177.905 175.800 -0.200 0.000 1.103 25 F CA 0.820 58.664 58.000 -0.261 0.000 1.248 25 F CB -1.117 37.652 39.000 -0.384 0.000 0.999 25 F HN 0.087 nan 8.300 nan 0.000 0.475 26 F N 0.361 120.256 119.950 -0.092 0.000 2.325 26 F HA 0.078 4.612 4.527 0.012 0.000 0.299 26 F C 2.609 178.180 175.800 -0.383 0.000 1.090 26 F CA 0.591 58.295 58.000 -0.493 0.000 1.392 26 F CB -1.774 36.703 39.000 -0.871 0.000 1.053 26 F HN -0.010 nan 8.300 nan 0.000 0.521 27 G N 0.053 108.833 108.800 -0.034 0.000 2.422 27 G HA2 -0.243 3.722 3.960 0.008 0.000 0.218 27 G HA3 -0.243 3.722 3.960 0.008 0.000 0.218 27 G C 1.813 176.722 174.900 0.014 0.000 1.146 27 G CA 0.615 45.703 45.100 -0.019 0.000 0.769 27 G HN 0.267 nan 8.290 nan 0.000 0.547 28 K N -0.542 119.878 120.400 0.033 0.000 2.057 28 K HA 0.006 4.331 4.320 0.008 0.000 0.207 28 K C 2.401 179.043 176.600 0.069 0.000 1.049 28 K CA 0.691 57.011 56.287 0.055 0.000 0.931 28 K CB -0.247 32.298 32.500 0.075 0.000 0.714 28 K HN 0.160 nan 8.250 nan 0.000 0.440 29 L N 1.613 122.888 121.223 0.087 0.000 2.017 29 L HA -0.199 4.146 4.340 0.008 0.000 0.208 29 L C 2.027 178.980 176.870 0.139 0.000 1.073 29 L CA 1.772 56.694 54.840 0.137 0.000 0.745 29 L CB -0.353 41.845 42.059 0.233 0.000 0.894 29 L HN 0.049 nan 8.230 nan 0.000 0.432 30 K N -0.917 119.555 120.400 0.120 0.000 2.152 30 K HA -0.214 4.111 4.320 0.008 0.000 0.206 30 K C 2.095 178.745 176.600 0.083 0.000 1.048 30 K CA 1.291 57.655 56.287 0.127 0.000 0.933 30 K CB -0.143 32.421 32.500 0.107 0.000 0.721 30 K HN 0.449 nan 8.250 nan 0.000 0.447 31 Q N 0.492 120.329 119.800 0.063 0.000 2.224 31 Q HA -0.106 4.239 4.340 0.008 0.000 0.203 31 Q C 0.857 176.886 176.000 0.048 0.000 0.970 31 Q CA 1.128 56.959 55.803 0.048 0.000 0.865 31 Q CB 0.136 28.896 28.738 0.038 0.000 0.922 31 Q HN 0.193 nan 8.270 nan 0.000 0.445 32 K N 0.953 121.389 120.400 0.059 0.000 2.520 32 K HA 0.025 4.350 4.320 0.008 0.000 0.205 32 K C -0.697 175.937 176.600 0.057 0.000 1.035 32 K CA 0.025 56.344 56.287 0.054 0.000 1.188 32 K CB 0.373 32.908 32.500 0.059 0.000 0.894 32 K HN 0.118 nan 8.250 nan 0.000 0.497 33 D N 1.154 121.590 120.400 0.061 0.000 2.702 33 D HA -0.228 4.417 4.640 0.008 0.000 0.233 33 D C -0.409 175.932 176.300 0.068 0.000 1.164 33 D CA 1.089 55.125 54.000 0.060 0.000 0.638 33 D CB -0.788 40.035 40.800 0.039 0.000 1.041 33 D HN 0.392 nan 8.370 nan 0.000 0.422 34 M N 0.776 120.438 119.600 0.104 0.000 2.055 34 M HA 0.123 4.608 4.480 0.008 0.000 0.347 34 M C 0.948 177.360 176.300 0.186 0.000 1.123 34 M CA -0.353 55.020 55.300 0.121 0.000 1.035 34 M CB 0.834 33.527 32.600 0.154 0.000 1.484 34 M HN -0.157 nan 8.290 nan 0.000 0.428 35 N N 1.326 120.083 118.700 0.094 0.000 2.270 35 N HA 0.076 4.821 4.740 0.008 0.000 0.198 35 N C -0.340 175.025 175.510 -0.242 0.000 1.117 35 N CA 0.060 53.161 53.050 0.086 0.000 0.845 35 N CB 0.639 39.146 38.487 0.034 0.000 0.980 35 N HN 0.638 nan 8.380 nan 0.000 0.486 36 S N -0.060 115.462 115.700 -0.298 0.000 2.565 36 S HA 0.704 5.179 4.470 0.008 0.000 0.269 36 S C -0.796 173.623 174.600 -0.302 0.000 1.153 36 S CA -0.982 56.867 58.200 -0.586 0.000 0.835 36 S CB 2.157 65.129 63.200 -0.379 0.000 1.122 36 S HN 0.122 nan 8.310 nan 0.000 0.462 37 M N 0.366 119.773 119.600 -0.323 0.000 2.531 37 M HA 0.732 5.217 4.480 0.008 0.000 0.286 37 M C -1.726 174.516 176.300 -0.097 0.000 1.232 37 M CA -0.420 54.831 55.300 -0.082 0.000 0.877 37 M CB 2.231 34.890 32.600 0.099 0.000 1.726 37 M HN 0.511 nan 8.290 nan 0.000 0.463 38 T N 2.244 116.770 114.554 -0.046 0.000 2.809 38 T HA 0.598 4.953 4.350 0.008 0.000 0.284 38 T C -0.772 173.918 174.700 -0.016 0.000 0.992 38 T CA -0.550 61.524 62.100 -0.043 0.000 0.957 38 T CB 1.533 70.374 68.868 -0.044 0.000 0.942 38 T HN 0.526 nan 8.240 nan 0.000 0.439 39 V N 4.690 124.600 119.914 -0.008 0.000 2.370 39 V HA 0.477 4.602 4.120 0.008 0.000 0.283 39 V C -0.275 175.812 176.094 -0.012 0.000 1.023 39 V CA -0.892 61.411 62.300 0.004 0.000 0.857 39 V CB 1.386 33.231 31.823 0.037 0.000 0.985 39 V HN 0.676 nan 8.190 nan 0.000 0.443 40 L N 6.898 128.097 121.223 -0.040 0.000 2.309 40 L HA 0.690 5.035 4.340 0.008 0.000 0.282 40 L C -0.389 176.451 176.870 -0.049 0.000 1.036 40 L CA 0.137 54.942 54.840 -0.059 0.000 0.806 40 L CB 1.752 43.728 42.059 -0.138 0.000 1.220 40 L HN 0.441 nan 8.230 nan 0.000 0.429 41 V N 6.552 126.444 119.914 -0.037 0.000 2.409 41 V HA 0.511 4.636 4.120 0.008 0.000 0.291 41 V C -0.039 176.034 176.094 -0.035 0.000 1.020 41 V CA -0.518 61.765 62.300 -0.029 0.000 0.848 41 V CB 1.254 33.068 31.823 -0.016 0.000 0.990 41 V HN 0.648 nan 8.190 nan 0.000 0.430 42 L N 3.845 125.053 121.223 -0.025 0.000 2.323 42 L HA 1.065 5.409 4.340 0.008 0.000 0.265 42 L C 0.462 177.269 176.870 -0.105 0.000 1.012 42 L CA -0.399 54.445 54.840 0.008 0.000 0.820 42 L CB 2.393 44.525 42.059 0.122 0.000 1.334 42 L HN 0.847 nan 8.230 nan 0.000 0.427 43 G N 0.538 109.293 108.800 -0.076 0.000 2.313 43 G HA2 0.185 4.150 3.960 0.008 0.000 0.296 43 G HA3 0.185 4.150 3.960 0.008 0.000 0.296 43 G C -1.892 172.976 174.900 -0.055 0.000 1.356 43 G CA -0.922 44.049 45.100 -0.214 0.000 0.833 43 G HN 0.374 nan 8.290 nan 0.000 0.552 44 K N -0.346 120.020 120.400 -0.057 0.000 2.180 44 K HA 0.467 4.792 4.320 0.008 0.000 0.251 44 K C 1.082 177.663 176.600 -0.030 0.000 1.014 44 K CA 0.271 56.550 56.287 -0.013 0.000 0.913 44 K CB 0.601 33.097 32.500 -0.007 0.000 1.008 44 K HN 0.736 nan 8.250 nan 0.000 0.490 45 G N -0.574 108.219 108.800 -0.012 0.000 2.484 45 G HA2 0.300 4.265 3.960 0.008 0.000 0.235 45 G HA3 0.300 4.265 3.960 0.008 0.000 0.235 45 G C 0.764 175.652 174.900 -0.021 0.000 1.282 45 G CA 0.178 45.272 45.100 -0.010 0.000 0.857 45 G HN 0.776 nan 8.290 nan 0.000 0.571 46 G N -0.667 108.122 108.800 -0.019 0.000 2.147 46 G HA2 -0.150 3.815 3.960 0.008 0.000 0.244 46 G HA3 -0.150 3.815 3.960 0.008 0.000 0.244 46 G C 0.932 175.823 174.900 -0.016 0.000 1.005 46 G CA 0.928 46.015 45.100 -0.022 0.000 0.713 46 G HN 1.980 nan 8.290 nan 0.000 0.515 47 V N -3.074 116.825 119.914 -0.025 0.000 3.647 47 V HA 0.632 4.757 4.120 0.008 0.000 0.279 47 V C 1.774 177.879 176.094 0.019 0.000 1.314 47 V CA 1.043 63.326 62.300 -0.027 0.000 1.125 47 V CB 0.081 31.850 31.823 -0.090 0.000 0.907 47 V HN 2.191 nan 8.190 nan 0.000 0.434 48 G N 0.913 109.723 108.800 0.017 0.000 2.140 48 G HA2 -0.231 3.734 3.960 0.008 0.000 0.211 48 G HA3 -0.231 3.734 3.960 0.008 0.000 0.211 48 G C 0.551 175.451 174.900 0.000 0.000 1.013 48 G CA 0.433 45.542 45.100 0.014 0.000 0.705 48 G HN 0.489 nan 8.290 nan 0.000 0.508 49 K N 0.287 120.678 120.400 -0.015 0.000 2.002 49 K HA -0.056 4.269 4.320 0.008 0.000 0.209 49 K C 2.646 179.255 176.600 0.015 0.000 1.048 49 K CA 1.780 58.059 56.287 -0.014 0.000 0.930 49 K CB -0.280 32.199 32.500 -0.034 0.000 0.714 49 K HN 0.321 nan 8.250 nan 0.000 0.438 50 S N 0.868 116.577 115.700 0.014 0.000 2.368 50 S HA -0.101 4.373 4.470 0.008 0.000 0.225 50 S C 2.137 176.769 174.600 0.052 0.000 1.030 50 S CA 1.289 59.505 58.200 0.027 0.000 0.999 50 S CB -0.159 63.052 63.200 0.019 0.000 0.844 50 S HN 0.212 nan 8.310 nan 0.000 0.459 51 S N 1.397 117.127 115.700 0.051 0.000 2.370 51 S HA -0.113 4.362 4.470 0.008 0.000 0.226 51 S C 2.126 176.803 174.600 0.129 0.000 1.033 51 S CA 1.631 59.874 58.200 0.073 0.000 1.011 51 S CB -0.703 62.523 63.200 0.043 0.000 0.852 51 S HN 0.597 nan 8.310 nan 0.000 0.457 52 T N 2.061 116.689 114.554 0.124 0.000 2.821 52 T HA -0.039 4.316 4.350 0.008 0.000 0.267 52 T C 1.951 176.779 174.700 0.213 0.000 1.046 52 T CA 1.068 63.292 62.100 0.207 0.000 1.139 52 T CB -0.442 68.512 68.868 0.142 0.000 0.871 52 T HN 0.184 nan 8.240 nan 0.000 0.454 53 V N 2.755 122.753 119.914 0.140 0.000 2.287 53 V HA -0.228 3.897 4.120 0.008 0.000 0.248 53 V C 2.455 178.641 176.094 0.154 0.000 1.053 53 V CA 1.672 64.049 62.300 0.129 0.000 1.027 53 V CB -0.628 31.238 31.823 0.073 0.000 0.646 53 V HN 0.464 nan 8.190 nan 0.000 0.447 54 N N 0.060 118.843 118.700 0.138 0.000 2.166 54 N HA -0.119 4.626 4.740 0.008 0.000 0.186 54 N C 2.091 177.715 175.510 0.190 0.000 1.019 54 N CA 1.657 54.791 53.050 0.139 0.000 0.856 54 N CB -0.399 38.151 38.487 0.105 0.000 0.993 54 N HN 0.414 nan 8.380 nan 0.000 0.426 55 S N 1.062 116.902 115.700 0.234 0.000 2.368 55 S HA 0.020 4.495 4.470 0.008 0.000 0.225 55 S C 2.095 176.877 174.600 0.304 0.000 1.030 55 S CA 0.632 58.994 58.200 0.271 0.000 0.999 55 S CB -0.169 63.281 63.200 0.417 0.000 0.844 55 S HN 0.254 nan 8.310 nan 0.000 0.459 56 L N 0.846 122.260 121.223 0.318 0.000 2.093 56 L HA -0.021 4.323 4.340 0.008 0.000 0.208 56 L C 1.939 179.175 176.870 0.610 0.000 1.085 56 L CA 0.783 55.858 54.840 0.392 0.000 0.755 56 L CB -0.341 41.908 42.059 0.317 0.000 0.904 56 L HN 0.313 nan 8.230 nan 0.000 0.435 57 I N -0.422 120.423 120.570 0.459 0.000 2.876 57 I HA 0.013 4.188 4.170 0.008 0.000 0.264 57 I C 1.747 178.171 176.117 0.512 0.000 1.204 57 I CA 1.120 62.738 61.300 0.529 0.000 1.485 57 I CB -1.273 36.856 38.000 0.216 0.000 1.103 57 I HN 0.435 nan 8.210 nan 0.000 0.446 58 G N 2.111 111.061 108.800 0.251 0.000 2.179 58 G HA2 -0.266 3.699 3.960 0.008 0.000 0.257 58 G HA3 -0.266 3.699 3.960 0.008 0.000 0.257 58 G C 0.051 174.937 174.900 -0.023 0.000 1.010 58 G CA 0.359 45.413 45.100 -0.077 0.000 0.736 58 G HN 0.505 nan 8.290 nan 0.000 0.513 59 E N -1.262 118.986 120.200 0.080 0.000 2.429 59 E HA 0.496 4.851 4.350 0.008 0.000 0.276 59 E C -0.927 175.712 176.600 0.064 0.000 0.953 59 E CA -1.101 55.337 56.400 0.063 0.000 0.787 59 E CB 0.846 30.599 29.700 0.089 0.000 1.307 59 E HN -0.017 nan 8.360 nan 0.000 0.458 60 Q N 1.574 121.402 119.800 0.047 0.000 2.490 60 Q HA 0.138 4.482 4.340 0.008 0.000 0.226 60 Q C 0.520 176.544 176.000 0.040 0.000 1.132 60 Q CA 0.000 55.830 55.803 0.044 0.000 0.928 60 Q CB 0.675 29.434 28.738 0.035 0.000 1.299 60 Q HN 0.537 nan 8.270 nan 0.000 0.528 61 V N -0.240 119.700 119.914 0.043 0.000 3.523 61 V HA 0.283 4.408 4.120 0.008 0.000 0.255 61 V C 0.762 176.870 176.094 0.023 0.000 1.226 61 V CA 0.044 62.363 62.300 0.031 0.000 1.092 61 V CB 0.278 32.118 31.823 0.027 0.000 0.817 61 V HN 0.255 nan 8.190 nan 0.000 0.458 62 V N -1.413 118.518 119.914 0.028 0.000 3.001 62 V HA 0.645 4.770 4.120 0.008 0.000 0.314 62 V C -0.205 175.903 176.094 0.024 0.000 1.099 62 V CA -1.287 61.024 62.300 0.019 0.000 0.989 62 V CB 1.942 33.773 31.823 0.013 0.000 1.040 62 V HN 0.399 nan 8.190 nan 0.000 0.434 63 R N 1.483 121.994 120.500 0.019 0.000 2.298 63 R HA 0.667 5.012 4.340 0.008 0.000 0.310 63 R C -1.092 175.224 176.300 0.027 0.000 1.068 63 R CA -0.212 55.902 56.100 0.025 0.000 0.957 63 R CB 1.202 31.516 30.300 0.023 0.000 1.003 63 R HN 0.749 nan 8.270 nan 0.000 0.454 64 V N 3.383 123.316 119.914 0.031 0.000 2.547 64 V HA 0.567 4.691 4.120 0.008 0.000 0.299 64 V C -0.380 175.734 176.094 0.032 0.000 1.040 64 V CA -0.300 62.017 62.300 0.028 0.000 0.913 64 V CB 1.740 33.580 31.823 0.028 0.000 0.992 64 V HN 0.891 nan 8.190 nan 0.000 0.449 65 S N 3.827 119.542 115.700 0.026 0.000 2.558 65 S HA 0.506 4.981 4.470 0.008 0.000 0.277 65 S C -2.209 172.375 174.600 -0.027 0.000 1.143 65 S CA -0.662 57.558 58.200 0.033 0.000 0.865 65 S CB 2.143 65.397 63.200 0.091 0.000 1.102 65 S HN 0.559 nan 8.310 nan 0.000 0.454 66 P HA 0.145 nan 4.420 nan 0.000 0.222 66 P C -0.176 176.864 177.300 -0.433 0.000 1.147 66 P CA 0.846 63.752 63.100 -0.323 0.000 0.790 66 P CB -0.134 31.264 31.700 -0.504 0.000 0.780 67 F N -0.239 119.720 119.950 0.015 0.000 2.450 67 F HA 0.387 4.919 4.527 0.009 0.000 0.332 67 F C 1.053 176.858 175.800 0.009 0.000 1.093 67 F CA -0.984 57.022 58.000 0.011 0.000 1.003 67 F CB 0.941 39.948 39.000 0.010 0.000 1.151 67 F HN -0.303 nan 8.300 nan 0.000 0.474 68 Q N 2.171 122.089 119.800 0.196 0.000 2.295 68 Q HA 0.509 4.853 4.340 0.008 0.000 0.259 68 Q C 0.105 176.167 176.000 0.104 0.000 0.976 68 Q CA -0.589 55.280 55.803 0.110 0.000 0.923 68 Q CB 1.254 30.033 28.738 0.069 0.000 1.185 68 Q HN 0.883 nan 8.270 nan 0.000 0.410 72 L N -0.819 120.405 121.223 0.000 0.000 2.416 72 L HA 0.941 5.285 4.340 0.008 0.000 0.262 72 L C 0.189 177.040 176.870 -0.032 0.000 1.093 72 L CA -1.325 53.508 54.840 -0.012 0.000 0.801 72 L CB 0.524 42.578 42.059 -0.009 0.000 1.191 72 L HN 0.189 nan 8.230 nan 0.000 0.459 73 R N 0.078 120.548 120.500 -0.050 0.000 2.573 73 R HA 0.603 4.948 4.340 0.008 0.000 0.272 73 R C -2.550 173.637 176.300 -0.188 0.000 1.009 73 R CA -2.026 54.021 56.100 -0.088 0.000 1.059 73 R CB -0.393 29.875 30.300 -0.053 0.000 1.112 73 R HN 0.525 nan 8.270 nan 0.000 0.517 74 P HA 0.057 nan 4.420 nan 0.000 0.269 74 P C -0.342 176.521 177.300 -0.729 0.000 1.215 74 P CA -0.275 62.441 63.100 -0.640 0.000 0.780 74 P CB 0.582 31.618 31.700 -1.107 0.000 0.898 75 V N -0.314 119.283 119.914 -0.527 0.000 2.760 75 V HA 0.639 4.763 4.120 0.008 0.000 0.309 75 V C -0.669 175.379 176.094 -0.076 0.000 1.077 75 V CA -1.074 61.094 62.300 -0.220 0.000 0.910 75 V CB 2.024 33.790 31.823 -0.094 0.000 1.008 75 V HN 0.497 nan 8.190 nan 0.000 0.424 76 M N 4.586 124.287 119.600 0.167 0.000 2.205 76 M HA 0.729 5.213 4.480 0.008 0.000 0.344 76 M C -1.439 174.891 176.300 0.051 0.000 1.085 76 M CA -0.502 54.888 55.300 0.151 0.000 1.001 76 M CB 1.599 34.336 32.600 0.229 0.000 1.626 76 M HN 0.711 nan 8.290 nan 0.000 0.442 77 V N 3.951 123.866 119.914 0.001 0.000 2.435 77 V HA 0.570 4.695 4.120 0.008 0.000 0.290 77 V C -0.454 175.586 176.094 -0.089 0.000 1.030 77 V CA -0.370 61.908 62.300 -0.037 0.000 0.881 77 V CB 1.894 33.696 31.823 -0.035 0.000 0.983 77 V HN 0.943 nan 8.190 nan 0.000 0.445 78 S N 5.185 120.814 115.700 -0.118 0.000 2.538 78 S HA 0.753 5.228 4.470 0.008 0.000 0.288 78 S C -0.860 173.600 174.600 -0.233 0.000 1.108 78 S CA -0.906 57.186 58.200 -0.181 0.000 0.971 78 S CB 1.806 64.922 63.200 -0.140 0.000 1.041 78 S HN 0.582 nan 8.310 nan 0.000 0.483 79 R N 1.214 121.493 120.500 -0.368 0.000 2.725 79 R HA 0.731 5.075 4.340 0.008 0.000 0.277 79 R C -1.152 174.950 176.300 -0.329 0.000 0.987 79 R CA -0.593 55.267 56.100 -0.398 0.000 0.901 79 R CB 1.929 31.722 30.300 -0.845 0.000 1.207 79 R HN 0.665 nan 8.270 nan 0.000 0.463 80 T N 1.757 116.242 114.554 -0.114 0.000 2.893 80 T HA 0.650 5.005 4.350 0.008 0.000 0.293 80 T C -0.479 174.287 174.700 0.110 0.000 1.027 80 T CA -0.617 61.457 62.100 -0.043 0.000 0.988 80 T CB 1.891 70.719 68.868 -0.067 0.000 1.043 80 T HN 0.417 nan 8.240 nan 0.000 0.461 81 M N 1.799 121.479 119.600 0.132 0.000 2.284 81 M HA 0.468 4.953 4.480 0.008 0.000 0.281 81 M C 0.407 176.760 176.300 0.087 0.000 1.083 81 M CA -0.048 55.329 55.300 0.128 0.000 0.965 81 M CB 1.390 34.090 32.600 0.167 0.000 1.717 81 M HN 0.972 nan 8.290 nan 0.000 0.479 82 G N 2.706 111.536 108.800 0.050 0.000 2.390 82 G HA2 -0.128 3.836 3.960 0.008 0.000 0.299 82 G HA3 -0.128 3.836 3.960 0.008 0.000 0.299 82 G C 0.833 175.776 174.900 0.072 0.000 1.002 82 G CA 1.030 46.157 45.100 0.045 0.000 0.979 82 G HN 1.934 nan 8.290 nan 0.000 0.513 83 G N -2.196 106.643 108.800 0.065 0.000 2.179 83 G HA2 -0.098 3.867 3.960 0.008 0.000 0.260 83 G HA3 -0.098 3.867 3.960 0.008 0.000 0.260 83 G C 0.265 175.221 174.900 0.094 0.000 0.977 83 G CA 0.587 45.722 45.100 0.058 0.000 0.641 83 G HN 1.826 nan 8.290 nan 0.000 0.533 84 F N 1.835 121.756 119.950 -0.049 0.000 2.469 84 F HA 0.721 5.254 4.527 0.010 0.000 0.332 84 F C -0.040 175.675 175.800 -0.142 0.000 1.103 84 F CA -0.358 57.587 58.000 -0.091 0.000 0.979 84 F CB 2.169 41.108 39.000 -0.102 0.000 1.137 84 F HN -0.019 nan 8.300 nan 0.000 0.463 85 T N 7.431 121.390 114.554 -0.993 0.000 2.848 85 T HA 0.455 4.810 4.350 0.008 0.000 0.285 85 T C -1.001 173.142 174.700 -0.929 0.000 0.995 85 T CA -0.464 61.203 62.100 -0.722 0.000 0.970 85 T CB 1.283 69.893 68.868 -0.429 0.000 0.976 85 T HN 0.612 nan 8.240 nan 0.000 0.441 86 I N 3.804 123.986 120.570 -0.647 0.000 2.378 86 I HA 0.459 4.634 4.170 0.008 0.000 0.291 86 I C -1.012 174.896 176.117 -0.348 0.000 0.992 86 I CA -0.759 60.255 61.300 -0.478 0.000 1.154 86 I CB 0.791 38.533 38.000 -0.430 0.000 1.315 86 I HN 0.483 nan 8.210 nan 0.000 0.448 87 N N 8.878 127.440 118.700 -0.230 0.000 2.372 87 N HA 0.545 5.290 4.740 0.008 0.000 0.285 87 N C -1.166 174.295 175.510 -0.082 0.000 1.008 87 N CA -0.323 52.638 53.050 -0.148 0.000 0.880 87 N CB 2.474 40.889 38.487 -0.121 0.000 1.239 87 N HN 0.481 nan 8.380 nan 0.000 0.484 88 I N 2.510 123.048 120.570 -0.054 0.000 2.466 88 I HA 0.433 4.608 4.170 0.008 0.000 0.289 88 I C -0.328 175.791 176.117 0.003 0.000 1.026 88 I CA -0.690 60.601 61.300 -0.015 0.000 1.078 88 I CB 1.981 39.981 38.000 -0.001 0.000 1.249 88 I HN 0.252 nan 8.210 nan 0.000 0.429 89 I N 4.844 125.422 120.570 0.013 0.000 2.307 89 I HA 0.234 4.409 4.170 0.008 0.000 0.289 89 I C -0.297 175.796 176.117 -0.040 0.000 1.021 89 I CA -0.245 61.062 61.300 0.012 0.000 1.224 89 I CB 1.031 39.075 38.000 0.074 0.000 1.376 89 I HN 0.499 nan 8.210 nan 0.000 0.470 90 D N 4.803 125.160 120.400 -0.071 0.000 2.253 90 D HA 0.556 5.201 4.640 0.008 0.000 0.249 90 D C -0.362 175.859 176.300 -0.132 0.000 1.049 90 D CA 0.076 54.031 54.000 -0.074 0.000 0.929 90 D CB 1.416 42.186 40.800 -0.050 0.000 1.176 90 D HN 0.592 nan 8.370 nan 0.000 0.437 91 T N -0.662 113.835 114.554 -0.095 0.000 2.883 91 T HA 0.653 5.008 4.350 0.008 0.000 0.301 91 T C -2.799 171.864 174.700 -0.061 0.000 1.158 91 T CA -1.633 60.408 62.100 -0.099 0.000 1.007 91 T CB 1.709 70.540 68.868 -0.061 0.000 1.186 91 T HN 0.175 nan 8.240 nan 0.000 0.499 92 P HA 0.330 nan 4.420 nan 0.000 0.274 92 P C 0.608 177.903 177.300 -0.008 0.000 1.231 92 P CA -0.001 63.084 63.100 -0.025 0.000 0.790 92 P CB 0.228 31.916 31.700 -0.021 0.000 0.951 93 G N 1.384 110.183 108.800 -0.001 0.000 2.554 93 G HA2 0.140 4.105 3.960 0.008 0.000 0.238 93 G HA3 0.140 4.105 3.960 0.008 0.000 0.238 93 G C 0.844 175.754 174.900 0.016 0.000 1.259 93 G CA -0.534 44.569 45.100 0.005 0.000 0.843 93 G HN 0.512 nan 8.290 nan 0.000 0.582 94 L N 0.783 122.022 121.223 0.026 0.000 2.592 94 L HA 0.181 4.526 4.340 0.008 0.000 0.227 94 L C 0.123 177.000 176.870 0.012 0.000 1.127 94 L CA 0.109 54.967 54.840 0.031 0.000 0.884 94 L CB 0.112 42.219 42.059 0.079 0.000 1.065 94 L HN 0.137 nan 8.230 nan 0.000 0.457 95 V N -0.012 119.913 119.914 0.018 0.000 2.656 95 V HA 0.351 4.476 4.120 0.008 0.000 0.307 95 V C -0.737 175.375 176.094 0.031 0.000 1.051 95 V CA -0.598 61.713 62.300 0.019 0.000 0.893 95 V CB 2.485 34.315 31.823 0.011 0.000 0.999 95 V HN 0.113 nan 8.190 nan 0.000 0.426 96 E N 3.666 123.899 120.200 0.056 0.000 2.281 96 E HA 0.618 4.973 4.350 0.008 0.000 0.266 96 E C -0.043 176.625 176.600 0.112 0.000 0.893 96 E CA 0.063 56.505 56.400 0.071 0.000 0.798 96 E CB 1.577 31.320 29.700 0.071 0.000 1.245 96 E HN 1.342 nan 8.360 nan 0.000 0.410 97 A N 3.352 126.221 122.820 0.081 0.000 2.869 97 A HA -0.107 4.218 4.320 0.008 0.000 0.280 97 A C 1.238 178.857 177.584 0.059 0.000 1.458 97 A CA 1.419 53.516 52.037 0.100 0.000 0.776 97 A CB -2.409 16.686 19.000 0.157 0.000 1.028 97 A HN 1.917 nan 8.150 nan 0.000 0.547 98 G N -3.906 104.848 108.800 -0.078 0.000 2.179 98 G HA2 -0.249 3.716 3.960 0.008 0.000 0.260 98 G HA3 -0.249 3.716 3.960 0.008 0.000 0.260 98 G C -0.014 174.514 174.900 -0.621 0.000 0.977 98 G CA 1.073 45.974 45.100 -0.331 0.000 0.641 98 G HN 1.743 nan 8.290 nan 0.000 0.533 99 Y N -1.144 119.164 120.300 0.013 0.000 2.598 99 Y HA 0.620 5.175 4.550 0.008 0.000 0.340 99 Y C 0.799 176.688 175.900 -0.018 0.000 1.038 99 Y CA -1.201 56.906 58.100 0.012 0.000 1.100 99 Y CB 1.533 40.013 38.460 0.033 0.000 1.281 99 Y HN 0.067 nan 8.280 nan 0.000 0.488 100 V N 2.025 122.013 119.914 0.123 0.000 2.673 100 V HA -0.077 4.048 4.120 0.008 0.000 0.303 100 V C 0.151 176.165 176.094 -0.134 0.000 1.046 100 V CA -0.173 62.080 62.300 -0.079 0.000 1.126 100 V CB 0.186 31.858 31.823 -0.252 0.000 0.934 100 V HN 0.651 nan 8.190 nan 0.000 0.487 101 N N 3.202 121.834 118.700 -0.115 0.000 2.521 101 N HA 0.147 4.891 4.740 0.008 0.000 0.236 101 N C 0.785 176.221 175.510 -0.123 0.000 1.067 101 N CA -0.038 52.973 53.050 -0.065 0.000 0.939 101 N CB 0.184 38.671 38.487 -0.001 0.000 1.201 101 N HN 0.645 nan 8.380 nan 0.000 0.511 102 H N 1.113 120.207 119.070 0.040 0.000 2.457 102 H HA 0.004 4.565 4.556 0.008 0.000 0.294 102 H C 1.406 176.741 175.328 0.011 0.000 1.064 102 H CA 1.281 57.341 56.048 0.021 0.000 1.330 102 H CB 0.552 30.319 29.762 0.008 0.000 1.395 102 H HN 0.592 nan 8.280 nan 0.000 0.541 103 Q N 0.032 119.896 119.800 0.107 0.000 2.119 103 Q HA -0.085 4.260 4.340 0.008 0.000 0.201 103 Q C 2.615 178.642 176.000 0.045 0.000 0.972 103 Q CA 0.958 56.800 55.803 0.065 0.000 0.847 103 Q CB -0.063 28.705 28.738 0.049 0.000 0.903 103 Q HN 0.535 nan 8.270 nan 0.000 0.433 104 A N 0.931 123.771 122.820 0.034 0.000 1.883 104 A HA -0.187 4.138 4.320 0.008 0.000 0.217 104 A C 2.007 179.612 177.584 0.036 0.000 1.186 104 A CA 1.106 53.158 52.037 0.026 0.000 0.624 104 A CB -0.540 18.470 19.000 0.017 0.000 0.822 104 A HN 0.252 nan 8.150 nan 0.000 0.444 105 L N -0.114 121.131 121.223 0.036 0.000 2.046 105 L HA -0.110 4.235 4.340 0.008 0.000 0.208 105 L C 2.405 179.286 176.870 0.020 0.000 1.077 105 L CA 1.841 56.705 54.840 0.041 0.000 0.747 105 L CB -1.097 40.975 42.059 0.023 0.000 0.896 105 L HN 0.373 nan 8.230 nan 0.000 0.432 106 E N -0.608 119.605 120.200 0.022 0.000 2.110 106 E HA -0.200 4.155 4.350 0.008 0.000 0.193 106 E C 2.391 179.012 176.600 0.035 0.000 0.988 106 E CA 0.747 57.154 56.400 0.011 0.000 0.804 106 E CB -0.293 29.418 29.700 0.018 0.000 0.745 106 E HN 0.412 nan 8.360 nan 0.000 0.458 107 L N 0.459 121.710 121.223 0.048 0.000 2.012 107 L HA -0.206 4.139 4.340 0.008 0.000 0.210 107 L C 2.466 179.401 176.870 0.107 0.000 1.073 107 L CA 1.093 55.972 54.840 0.066 0.000 0.748 107 L CB -0.314 41.770 42.059 0.041 0.000 0.891 107 L HN 0.135 nan 8.230 nan 0.000 0.431 108 I N -0.183 120.445 120.570 0.098 0.000 2.127 108 I HA -0.376 3.799 4.170 0.008 0.000 0.241 108 I C 2.617 178.881 176.117 0.244 0.000 1.075 108 I CA 1.527 62.921 61.300 0.157 0.000 1.334 108 I CB -0.332 37.772 38.000 0.174 0.000 1.040 108 I HN 0.230 nan 8.210 nan 0.000 0.405 109 K N 1.142 121.645 120.400 0.173 0.000 2.063 109 K HA -0.168 4.157 4.320 0.008 0.000 0.208 109 K C 2.118 178.786 176.600 0.113 0.000 1.048 109 K CA 1.744 58.105 56.287 0.125 0.000 0.928 109 K CB -0.488 31.944 32.500 -0.114 0.000 0.713 109 K HN 0.371 nan 8.250 nan 0.000 0.442 110 G N 0.265 109.123 108.800 0.096 0.000 2.440 110 G HA2 -0.288 3.676 3.960 0.008 0.000 0.218 110 G HA3 -0.288 3.676 3.960 0.008 0.000 0.218 110 G C 1.352 176.315 174.900 0.106 0.000 1.154 110 G CA 0.758 45.905 45.100 0.078 0.000 0.767 110 G HN 0.420 nan 8.290 nan 0.000 0.552 111 F N 0.958 120.918 119.950 0.015 0.000 2.250 111 F HA 0.067 4.598 4.527 0.008 0.000 0.301 111 F C 2.138 177.939 175.800 0.002 0.000 1.077 111 F CA 0.972 58.977 58.000 0.009 0.000 1.348 111 F CB 0.077 39.087 39.000 0.017 0.000 1.040 111 F HN 0.030 nan 8.300 nan 0.000 0.509 112 L N -0.170 121.137 121.223 0.140 0.000 2.591 112 L HA 0.097 4.441 4.340 0.008 0.000 0.228 112 L C 0.831 177.652 176.870 -0.082 0.000 1.133 112 L CA -0.339 54.525 54.840 0.040 0.000 0.880 112 L CB -0.264 41.885 42.059 0.151 0.000 1.033 112 L HN -0.105 nan 8.230 nan 0.000 0.450 113 V N 1.947 121.807 119.914 -0.090 0.000 2.617 113 V HA -0.052 4.072 4.120 0.008 0.000 0.304 113 V C 0.870 176.864 176.094 -0.167 0.000 1.040 113 V CA 0.720 62.948 62.300 -0.121 0.000 1.149 113 V CB 0.431 32.209 31.823 -0.075 0.000 0.914 113 V HN 0.768 nan 8.190 nan 0.000 0.487 114 N N 2.868 121.427 118.700 -0.235 0.000 2.921 114 N HA -0.169 4.576 4.740 0.008 0.000 0.205 114 N C 0.355 175.775 175.510 -0.149 0.000 0.945 114 N CA 1.748 54.709 53.050 -0.148 0.000 1.048 114 N CB -0.869 37.585 38.487 -0.056 0.000 0.981 114 N HN 0.829 nan 8.380 nan 0.000 0.590 115 R N 0.752 121.128 120.500 -0.206 0.000 2.531 115 R HA 0.450 4.795 4.340 0.008 0.000 0.273 115 R C -0.132 176.122 176.300 -0.077 0.000 1.070 115 R CA 0.263 56.295 56.100 -0.114 0.000 1.112 115 R CB 0.556 30.789 30.300 -0.112 0.000 1.049 115 R HN -0.024 nan 8.270 nan 0.000 0.508 116 T N 3.302 117.867 114.554 0.019 0.000 2.758 116 T HA 0.344 4.698 4.350 0.008 0.000 0.285 116 T C -0.099 174.601 174.700 0.000 0.000 0.981 116 T CA -0.564 61.574 62.100 0.063 0.000 0.965 116 T CB 0.768 69.695 68.868 0.098 0.000 0.927 116 T HN 0.209 nan 8.240 nan 0.000 0.448 117 I N 3.717 124.276 120.570 -0.019 0.000 2.304 117 I HA 0.232 4.407 4.170 0.008 0.000 0.291 117 I C 0.932 177.028 176.117 -0.035 0.000 1.018 117 I CA -0.586 60.684 61.300 -0.049 0.000 1.260 117 I CB 1.239 39.171 38.000 -0.114 0.000 1.390 117 I HN 0.674 nan 8.210 nan 0.000 0.475 118 D N 4.857 125.245 120.400 -0.019 0.000 2.183 118 D HA 0.035 4.680 4.640 0.008 0.000 0.205 118 D C 0.301 176.598 176.300 -0.006 0.000 0.962 118 D CA 1.319 55.319 54.000 -0.000 0.000 0.849 118 D CB 0.944 41.757 40.800 0.022 0.000 0.978 118 D HN 0.226 nan 8.370 nan 0.000 0.488 119 V N 1.351 121.254 119.914 -0.017 0.000 2.777 119 V HA 0.220 4.345 4.120 0.008 0.000 0.306 119 V C -0.915 175.152 176.094 -0.046 0.000 1.112 119 V CA -1.025 61.266 62.300 -0.015 0.000 0.917 119 V CB 2.793 34.630 31.823 0.023 0.000 1.018 119 V HN -0.089 nan 8.190 nan 0.000 0.426 120 L N 5.543 126.726 121.223 -0.067 0.000 2.289 120 L HA 0.645 4.990 4.340 0.008 0.000 0.285 120 L C -0.734 176.137 176.870 0.000 0.000 1.049 120 L CA 0.060 54.851 54.840 -0.081 0.000 0.804 120 L CB 1.134 43.087 42.059 -0.177 0.000 1.195 120 L HN 0.591 nan 8.230 nan 0.000 0.428 121 L N 6.093 127.325 121.223 0.016 0.000 2.262 121 L HA 0.302 4.647 4.340 0.008 0.000 0.288 121 L C -1.121 175.794 176.870 0.075 0.000 1.035 121 L CA -0.625 54.246 54.840 0.052 0.000 0.820 121 L CB 0.713 42.794 42.059 0.036 0.000 1.204 121 L HN 0.591 nan 8.230 nan 0.000 0.424 122 Y N 4.411 124.736 120.300 0.041 0.000 2.404 122 Y HA 0.446 5.000 4.550 0.007 0.000 0.344 122 Y C -0.421 175.508 175.900 0.048 0.000 0.970 122 Y CA -0.565 57.580 58.100 0.075 0.000 1.180 122 Y CB 1.017 39.592 38.460 0.191 0.000 1.138 122 Y HN 0.244 nan 8.280 nan 0.000 0.510 123 V N 6.728 126.269 119.914 -0.622 0.000 2.435 123 V HA 0.417 4.542 4.120 0.008 0.000 0.290 123 V C -0.421 175.394 176.094 -0.465 0.000 1.030 123 V CA -0.551 61.520 62.300 -0.381 0.000 0.881 123 V CB 1.472 33.163 31.823 -0.220 0.000 0.983 123 V HN 0.753 nan 8.190 nan 0.000 0.445 124 D N 2.304 122.555 120.400 -0.248 0.000 2.626 124 D HA 0.445 5.089 4.640 0.008 0.000 0.278 124 D C -0.601 175.634 176.300 -0.109 0.000 1.211 124 D CA -0.822 53.079 54.000 -0.164 0.000 0.903 124 D CB 2.433 43.182 40.800 -0.086 0.000 1.408 124 D HN 0.381 nan 8.370 nan 0.000 0.454 125 R N 0.990 121.423 120.500 -0.112 0.000 2.441 125 R HA 0.214 4.559 4.340 0.008 0.000 0.284 125 R C 1.087 177.312 176.300 -0.125 0.000 1.070 125 R CA -0.554 55.466 56.100 -0.133 0.000 1.047 125 R CB 1.189 31.311 30.300 -0.297 0.000 1.016 125 R HN 0.272 nan 8.270 nan 0.000 0.477 126 L N 2.491 123.670 121.223 -0.073 0.000 2.093 126 L HA -0.120 4.225 4.340 0.008 0.000 0.208 126 L C 0.867 177.641 176.870 -0.160 0.000 1.085 126 L CA 1.843 56.669 54.840 -0.024 0.000 0.755 126 L CB -0.275 41.869 42.059 0.142 0.000 0.904 126 L HN 0.679 nan 8.230 nan 0.000 0.435 127 D N -0.089 120.045 120.400 -0.443 0.000 3.085 127 D HA 0.092 4.737 4.640 0.008 0.000 0.243 127 D C -0.335 175.645 176.300 -0.533 0.000 1.232 127 D CA -0.005 53.408 54.000 -0.980 0.000 0.913 127 D CB -0.446 39.650 40.800 -1.173 0.000 1.108 127 D HN 0.112 nan 8.370 nan 0.000 0.468 128 V N 0.757 120.505 119.914 -0.277 0.000 2.735 128 V HA 0.161 4.286 4.120 0.008 0.000 0.310 128 V C -0.146 175.889 176.094 -0.099 0.000 1.061 128 V CA -0.848 61.394 62.300 -0.098 0.000 0.913 128 V CB 1.893 33.658 31.823 -0.096 0.000 1.005 128 V HN 0.060 nan 8.190 nan 0.000 0.428 129 Y N 2.026 122.337 120.300 0.019 0.000 2.478 129 Y HA 0.662 5.217 4.550 0.009 0.000 0.261 129 Y C 0.920 176.789 175.900 -0.051 0.000 1.127 129 Y CA 0.647 58.767 58.100 0.032 0.000 1.288 129 Y CB 0.719 39.230 38.460 0.085 0.000 1.084 129 Y HN 0.705 nan 8.280 nan 0.000 0.530 130 A N -0.300 122.553 122.820 0.055 0.000 2.604 130 A HA 0.643 4.968 4.320 0.008 0.000 0.295 130 A C -1.132 176.436 177.584 -0.027 0.000 1.067 130 A CA -0.623 51.414 52.037 0.000 0.000 0.683 130 A CB 0.559 19.573 19.000 0.023 0.000 1.281 130 A HN 0.009 nan 8.150 nan 0.000 0.407 131 V N -0.268 119.620 119.914 -0.044 0.000 2.837 131 V HA 0.883 5.008 4.120 0.008 0.000 0.310 131 V C -0.394 175.680 176.094 -0.034 0.000 1.059 131 V CA -0.173 62.103 62.300 -0.040 0.000 1.004 131 V CB 1.322 33.113 31.823 -0.054 0.000 1.045 131 V HN 1.141 nan 8.190 nan 0.000 0.465 132 D N 0.822 121.204 120.400 -0.031 0.000 2.781 132 D HA 0.314 4.959 4.640 0.008 0.000 0.295 132 D C 0.689 176.969 176.300 -0.034 0.000 1.143 132 D CA -0.265 53.716 54.000 -0.032 0.000 1.076 132 D CB 1.206 41.987 40.800 -0.030 0.000 1.444 132 D HN 0.489 nan 8.370 nan 0.000 0.567 133 E N -0.626 119.554 120.200 -0.034 0.000 2.106 133 E HA -0.091 4.264 4.350 0.008 0.000 0.192 133 E C 1.785 178.371 176.600 -0.023 0.000 0.984 133 E CA 0.839 57.222 56.400 -0.029 0.000 0.806 133 E CB -0.401 29.284 29.700 -0.025 0.000 0.750 133 E HN 0.366 nan 8.360 nan 0.000 0.458 134 L N 0.981 122.186 121.223 -0.031 0.000 2.127 134 L HA -0.170 4.175 4.340 0.008 0.000 0.211 134 L C 1.475 178.347 176.870 0.002 0.000 1.089 134 L CA 1.971 56.797 54.840 -0.023 0.000 0.757 134 L CB -0.520 41.510 42.059 -0.048 0.000 0.899 134 L HN 0.157 nan 8.230 nan 0.000 0.434 135 D N -0.742 119.658 120.400 0.000 0.000 2.117 135 D HA -0.213 4.432 4.640 0.008 0.000 0.198 135 D C 2.081 178.375 176.300 -0.010 0.000 0.982 135 D CA 1.103 55.115 54.000 0.020 0.000 0.828 135 D CB 0.067 40.874 40.800 0.010 0.000 0.967 135 D HN 0.375 nan 8.370 nan 0.000 0.464 136 K N 0.510 120.889 120.400 -0.035 0.000 2.057 136 K HA -0.137 4.188 4.320 0.008 0.000 0.207 136 K C 2.035 178.624 176.600 -0.019 0.000 1.049 136 K CA 0.932 57.185 56.287 -0.057 0.000 0.931 136 K CB 0.232 32.695 32.500 -0.062 0.000 0.714 136 K HN -0.057 nan 8.250 nan 0.000 0.440 137 Q N 0.317 120.123 119.800 0.009 0.000 2.124 137 Q HA -0.116 4.229 4.340 0.008 0.000 0.202 137 Q C 2.208 178.242 176.000 0.057 0.000 0.977 137 Q CA 1.080 56.909 55.803 0.042 0.000 0.850 137 Q CB -0.259 28.511 28.738 0.054 0.000 0.901 137 Q HN 0.196 nan 8.270 nan 0.000 0.429 138 V N 0.420 120.367 119.914 0.055 0.000 2.295 138 V HA -0.220 3.905 4.120 0.008 0.000 0.246 138 V C 2.504 178.668 176.094 0.117 0.000 1.049 138 V CA 1.431 63.788 62.300 0.093 0.000 1.024 138 V CB -0.681 31.230 31.823 0.147 0.000 0.648 138 V HN 0.097 nan 8.190 nan 0.000 0.447 139 V N -0.108 119.838 119.914 0.054 0.000 2.287 139 V HA -0.288 3.837 4.120 0.008 0.000 0.248 139 V C 2.208 178.406 176.094 0.174 0.000 1.053 139 V CA 2.320 64.667 62.300 0.078 0.000 1.027 139 V CB -0.562 31.153 31.823 -0.180 0.000 0.646 139 V HN 0.437 nan 8.190 nan 0.000 0.447 140 I N 0.490 121.115 120.570 0.091 0.000 2.151 140 I HA -0.305 3.870 4.170 0.008 0.000 0.243 140 I C 2.637 178.843 176.117 0.149 0.000 1.080 140 I CA 1.751 63.114 61.300 0.106 0.000 1.339 140 I CB -0.555 37.487 38.000 0.070 0.000 1.039 140 I HN 0.309 nan 8.210 nan 0.000 0.409 141 A N 0.644 123.553 122.820 0.148 0.000 1.930 141 A HA -0.135 4.190 4.320 0.008 0.000 0.217 141 A C 2.288 179.958 177.584 0.145 0.000 1.175 141 A CA 1.325 53.452 52.037 0.150 0.000 0.627 141 A CB -0.738 18.321 19.000 0.098 0.000 0.815 141 A HN 0.388 nan 8.150 nan 0.000 0.443 142 I N -0.437 120.260 120.570 0.210 0.000 2.226 142 I HA -0.223 3.952 4.170 0.008 0.000 0.245 142 I C 2.556 178.824 176.117 0.252 0.000 1.100 142 I CA 1.735 63.196 61.300 0.268 0.000 1.374 142 I CB -0.612 37.564 38.000 0.294 0.000 1.057 142 I HN 0.245 nan 8.210 nan 0.000 0.413 143 T N -0.278 114.470 114.554 0.325 0.000 2.746 143 T HA -0.286 4.069 4.350 0.008 0.000 0.267 143 T C 1.850 176.644 174.700 0.156 0.000 1.039 143 T CA 1.529 63.817 62.100 0.314 0.000 1.142 143 T CB -0.259 68.841 68.868 0.386 0.000 0.866 143 T HN 0.373 nan 8.240 nan 0.000 0.444 144 Q N 0.144 120.009 119.800 0.108 0.000 2.167 144 Q HA -0.099 4.246 4.340 0.008 0.000 0.202 144 Q C 2.179 178.152 176.000 -0.045 0.000 0.970 144 Q CA 1.407 57.234 55.803 0.040 0.000 0.855 144 Q CB -0.077 28.689 28.738 0.046 0.000 0.911 144 Q HN 0.442 nan 8.270 nan 0.000 0.438 145 T N -0.612 113.862 114.554 -0.134 0.000 2.851 145 T HA -0.023 4.331 4.350 0.008 0.000 0.262 145 T C 0.595 174.933 174.700 -0.602 0.000 1.043 145 T CA 1.044 62.878 62.100 -0.444 0.000 1.140 145 T CB -0.043 68.408 68.868 -0.696 0.000 0.872 145 T HN 0.238 nan 8.240 nan 0.000 0.446 146 F N 0.646 120.584 119.950 -0.019 0.000 2.706 146 F HA 0.506 5.038 4.527 0.009 0.000 0.308 146 F C 1.410 177.183 175.800 -0.046 0.000 1.095 146 F CA -0.215 57.754 58.000 -0.052 0.000 1.244 146 F CB 0.206 39.135 39.000 -0.119 0.000 1.063 146 F HN 0.304 nan 8.300 nan 0.000 0.582 147 G N 0.851 109.723 108.800 0.120 0.000 2.690 147 G HA2 -0.206 3.759 3.960 0.008 0.000 0.686 147 G HA3 -0.206 3.759 3.960 0.008 0.000 0.686 147 G C 0.554 175.529 174.900 0.124 0.000 1.277 147 G CA -0.569 44.594 45.100 0.106 0.000 0.799 147 G HN 0.138 nan 8.290 nan 0.000 0.613 148 K N 0.468 120.967 120.400 0.165 0.000 2.211 148 K HA -0.145 4.179 4.320 0.008 0.000 0.204 148 K C 2.347 179.078 176.600 0.218 0.000 1.047 148 K CA 1.877 58.323 56.287 0.265 0.000 0.935 148 K CB -0.073 32.558 32.500 0.218 0.000 0.728 148 K HN 0.748 nan 8.250 nan 0.000 0.452 149 E N 1.382 121.647 120.200 0.108 0.000 2.268 149 E HA -0.183 4.171 4.350 0.008 0.000 0.195 149 E C 1.910 178.511 176.600 0.002 0.000 0.995 149 E CA 0.713 57.155 56.400 0.071 0.000 0.836 149 E CB -0.639 29.092 29.700 0.051 0.000 0.763 149 E HN 0.390 nan 8.360 nan 0.000 0.491 150 I N -0.063 120.434 120.570 -0.121 0.000 2.423 150 I HA -0.222 3.953 4.170 0.008 0.000 0.254 150 I C 1.479 177.421 176.117 -0.292 0.000 1.151 150 I CA 1.246 62.367 61.300 -0.298 0.000 1.421 150 I CB -0.118 37.593 38.000 -0.482 0.000 1.079 150 I HN 0.056 nan 8.210 nan 0.000 0.431 151 W N -0.186 121.131 121.300 0.027 0.000 2.595 151 W HA -0.094 4.570 4.660 0.006 0.000 0.257 151 W C 2.702 179.214 176.519 -0.011 0.000 1.267 151 W CA 0.504 57.861 57.345 0.019 0.000 1.300 151 W CB -0.465 29.028 29.460 0.054 0.000 1.120 151 W HN 0.409 nan 8.180 nan 0.000 0.618 152 C N -0.522 118.868 119.300 0.149 0.000 2.626 152 C HA 0.218 4.682 4.460 0.008 0.000 0.266 152 C C 1.228 176.237 174.990 0.033 0.000 1.317 152 C CA -0.032 59.028 59.018 0.070 0.000 1.716 152 C CB -0.677 27.094 27.740 0.051 0.000 1.819 152 C HN -0.001 nan 8.230 nan 0.000 0.578 153 K N 1.557 121.965 120.400 0.014 0.000 2.758 153 K HA 0.276 4.601 4.320 0.008 0.000 0.208 153 K C -0.381 176.212 176.600 -0.011 0.000 1.091 153 K CA 0.247 56.529 56.287 -0.009 0.000 1.059 153 K CB 0.775 33.253 32.500 -0.037 0.000 0.801 153 K HN 0.447 nan 8.250 nan 0.000 0.470 154 T N 1.026 115.604 114.554 0.040 0.000 2.887 154 T HA 0.603 4.958 4.350 0.008 0.000 0.288 154 T C -0.265 174.496 174.700 0.103 0.000 1.021 154 T CA -0.503 61.644 62.100 0.079 0.000 1.000 154 T CB 1.813 70.801 68.868 0.200 0.000 1.034 154 T HN 0.012 nan 8.240 nan 0.000 0.467 155 L N 2.462 123.748 121.223 0.105 0.000 2.362 155 L HA 0.593 4.938 4.340 0.008 0.000 0.271 155 L C -0.913 176.037 176.870 0.133 0.000 1.002 155 L CA -1.202 53.694 54.840 0.093 0.000 0.818 155 L CB 1.869 43.965 42.059 0.062 0.000 1.298 155 L HN 0.391 nan 8.230 nan 0.000 0.420 156 L N 3.946 125.236 121.223 0.111 0.000 2.278 156 L HA 0.457 4.802 4.340 0.008 0.000 0.287 156 L C -0.685 176.182 176.870 -0.005 0.000 1.072 156 L CA 0.052 54.960 54.840 0.114 0.000 0.819 156 L CB 1.217 43.332 42.059 0.093 0.000 1.176 156 L HN 0.269 nan 8.230 nan 0.000 0.435 157 V N 7.038 126.939 119.914 -0.021 0.000 2.357 157 V HA 0.401 4.526 4.120 0.008 0.000 0.284 157 V C -0.035 175.970 176.094 -0.149 0.000 1.018 157 V CA -0.558 61.688 62.300 -0.091 0.000 0.841 157 V CB 1.384 33.186 31.823 -0.034 0.000 0.991 157 V HN 0.574 nan 8.190 nan 0.000 0.437 158 L N 5.598 126.670 121.223 -0.252 0.000 2.280 158 L HA 0.529 4.873 4.340 0.008 0.000 0.287 158 L C 0.816 177.610 176.870 -0.126 0.000 1.023 158 L CA -0.273 54.437 54.840 -0.217 0.000 0.819 158 L CB 1.791 43.645 42.059 -0.342 0.000 1.212 158 L HN 0.792 nan 8.230 nan 0.000 0.420 159 T N -2.046 112.475 114.554 -0.056 0.000 2.810 159 T HA 0.245 4.600 4.350 0.008 0.000 0.277 159 T C 0.628 175.409 174.700 0.135 0.000 0.973 159 T CA -0.417 61.667 62.100 -0.027 0.000 0.949 159 T CB 0.583 69.467 68.868 0.026 0.000 1.075 159 T HN 0.740 nan 8.240 nan 0.000 0.537 160 H N -1.312 117.706 119.070 -0.086 0.000 2.791 160 H HA -0.204 4.357 4.556 0.008 0.000 0.302 160 H C 1.422 176.794 175.328 0.072 0.000 1.198 160 H CA 0.293 56.332 56.048 -0.016 0.000 1.145 160 H CB -1.613 28.129 29.762 -0.034 0.000 1.385 160 H HN 0.852 nan 8.280 nan 0.000 0.409 161 A N 0.587 123.479 122.820 0.121 0.000 2.125 161 A HA -0.179 4.146 4.320 0.008 0.000 0.219 161 A C 2.126 179.856 177.584 0.244 0.000 1.156 161 A CA 1.632 53.814 52.037 0.242 0.000 0.671 161 A CB -0.236 18.861 19.000 0.161 0.000 0.794 161 A HN 0.586 nan 8.150 nan 0.000 0.459 162 Q N -1.247 118.633 119.800 0.134 0.000 2.415 162 Q HA 0.074 4.418 4.340 0.008 0.000 0.206 162 Q C -0.012 176.079 176.000 0.150 0.000 0.946 162 Q CA -0.582 55.267 55.803 0.077 0.000 0.951 162 Q CB -0.328 28.424 28.738 0.023 0.000 1.026 162 Q HN 0.525 nan 8.270 nan 0.000 0.510 163 F N 0.907 120.923 119.950 0.111 0.000 2.629 163 F HA -0.014 4.517 4.527 0.007 0.000 0.377 163 F C -0.234 175.613 175.800 0.080 0.000 1.101 163 F CA 0.524 58.568 58.000 0.073 0.000 1.301 163 F CB 0.839 39.860 39.000 0.035 0.000 1.062 163 F HN -0.163 nan 8.300 nan 0.000 0.583 164 S N 7.943 123.209 115.700 -0.724 0.000 2.566 164 S HA 0.551 5.026 4.470 0.008 0.000 0.324 164 S C -2.574 171.353 174.600 -1.122 0.000 1.081 164 S CA -1.588 56.215 58.200 -0.662 0.000 1.105 164 S CB 0.475 63.480 63.200 -0.325 0.000 0.981 164 S HN 0.461 nan 8.310 nan 0.000 0.464 165 P HA 0.329 nan 4.420 nan 0.000 0.272 165 P C -2.517 174.584 177.300 -0.330 0.000 1.230 165 P CA -1.144 61.461 63.100 -0.825 0.000 0.788 165 P CB -0.218 31.211 31.700 -0.452 0.000 0.949 166 P HA 0.097 nan 4.420 nan 0.000 0.276 166 P C -0.016 177.282 177.300 -0.002 0.000 1.252 166 P CA 0.145 63.227 63.100 -0.031 0.000 0.802 166 P CB 0.355 32.086 31.700 0.052 0.000 1.035 167 D N 0.097 120.494 120.400 -0.004 0.000 3.608 167 D HA -0.229 4.416 4.640 0.008 0.000 0.152 167 D C 1.260 177.564 176.300 0.007 0.000 0.971 167 D CA 1.616 55.621 54.000 0.008 0.000 1.072 167 D CB -1.093 39.723 40.800 0.027 0.000 0.507 167 D HN 0.687 nan 8.370 nan 0.000 0.520 168 E N 1.981 122.196 120.200 0.024 0.000 2.442 168 E HA 0.008 4.363 4.350 0.008 0.000 0.195 168 E C 1.158 177.778 176.600 0.034 0.000 1.030 168 E CA 0.112 56.526 56.400 0.023 0.000 0.869 168 E CB -0.197 29.520 29.700 0.027 0.000 0.857 168 E HN 0.515 nan 8.360 nan 0.000 0.505 169 L N 3.236 124.489 121.223 0.051 0.000 2.455 169 L HA 0.020 4.365 4.340 0.008 0.000 0.272 169 L C 0.673 177.581 176.870 0.062 0.000 1.174 169 L CA -0.119 54.768 54.840 0.080 0.000 0.869 169 L CB 0.710 42.851 42.059 0.136 0.000 1.130 169 L HN 0.122 nan 8.230 nan 0.000 0.474 170 S N 2.657 118.406 115.700 0.081 0.000 2.601 170 S HA 0.033 4.507 4.470 0.008 0.000 0.271 170 S C 0.837 175.519 174.600 0.136 0.000 1.305 170 S CA -0.516 57.737 58.200 0.088 0.000 1.022 170 S CB 0.801 64.048 63.200 0.079 0.000 0.940 170 S HN 0.582 nan 8.310 nan 0.000 0.525 171 Y N 1.562 121.862 120.300 0.001 0.000 2.114 171 Y HA -0.188 4.366 4.550 0.006 0.000 0.282 171 Y C 2.549 178.503 175.900 0.090 0.000 1.165 171 Y CA 2.438 60.553 58.100 0.025 0.000 1.148 171 Y CB -0.252 38.183 38.460 -0.042 0.000 0.972 171 Y HN 0.945 nan 8.280 nan 0.000 0.504 172 E N -0.753 119.546 120.200 0.166 0.000 2.077 172 E HA -0.198 4.157 4.350 0.008 0.000 0.193 172 E C 1.948 178.561 176.600 0.021 0.000 0.989 172 E CA 1.984 58.426 56.400 0.070 0.000 0.800 172 E CB -0.137 29.619 29.700 0.093 0.000 0.746 172 E HN 0.531 nan 8.360 nan 0.000 0.452 173 T N 0.697 115.282 114.554 0.051 0.000 2.737 173 T HA -0.139 4.216 4.350 0.008 0.000 0.265 173 T C 1.483 176.194 174.700 0.018 0.000 1.038 173 T CA 1.259 63.380 62.100 0.035 0.000 1.144 173 T CB -0.486 68.413 68.868 0.053 0.000 0.866 173 T HN 0.222 nan 8.240 nan 0.000 0.434 174 F N 2.093 121.998 119.950 -0.075 0.000 2.102 174 F HA -0.140 4.391 4.527 0.007 0.000 0.298 174 F C 2.554 178.271 175.800 -0.138 0.000 1.105 174 F CA 1.319 59.266 58.000 -0.088 0.000 1.239 174 F CB -0.458 38.512 39.000 -0.049 0.000 0.991 174 F HN 0.034 nan 8.300 nan 0.000 0.474 175 S N -0.215 115.477 115.700 -0.014 0.000 2.368 175 S HA -0.196 4.279 4.470 0.008 0.000 0.224 175 S C 2.260 176.834 174.600 -0.044 0.000 1.029 175 S CA 1.388 59.545 58.200 -0.072 0.000 0.988 175 S CB -0.722 62.290 63.200 -0.314 0.000 0.838 175 S HN 0.625 nan 8.310 nan 0.000 0.462 176 S N 1.972 117.642 115.700 -0.051 0.000 2.383 176 S HA -0.042 4.433 4.470 0.008 0.000 0.227 176 S C 1.674 176.231 174.600 -0.072 0.000 1.026 176 S CA 0.841 59.028 58.200 -0.023 0.000 0.981 176 S CB -0.342 62.855 63.200 -0.006 0.000 0.818 176 S HN 0.416 nan 8.310 nan 0.000 0.472 177 K N 0.892 121.206 120.400 -0.143 0.000 2.057 177 K HA -0.017 4.308 4.320 0.008 0.000 0.206 177 K C 2.524 178.984 176.600 -0.233 0.000 1.050 177 K CA 1.369 57.543 56.287 -0.189 0.000 0.935 177 K CB -0.204 32.153 32.500 -0.239 0.000 0.715 177 K HN 0.274 nan 8.250 nan 0.000 0.439 178 R N 1.607 121.907 120.500 -0.333 0.000 2.070 178 R HA -0.129 4.216 4.340 0.008 0.000 0.233 178 R C 2.242 178.455 176.300 -0.144 0.000 1.137 178 R CA 2.434 58.356 56.100 -0.297 0.000 0.945 178 R CB -0.716 29.390 30.300 -0.323 0.000 0.845 178 R HN 0.234 nan 8.270 nan 0.000 0.430 179 S N -0.145 115.506 115.700 -0.081 0.000 2.368 179 S HA -0.107 4.367 4.470 0.008 0.000 0.224 179 S C 1.570 176.152 174.600 -0.031 0.000 1.029 179 S CA 1.276 59.453 58.200 -0.039 0.000 0.988 179 S CB -0.454 62.755 63.200 0.016 0.000 0.838 179 S HN 0.325 nan 8.310 nan 0.000 0.462 180 D N 2.114 122.491 120.400 -0.038 0.000 2.144 180 D HA -0.068 4.577 4.640 0.008 0.000 0.199 180 D C 2.462 178.725 176.300 -0.061 0.000 0.984 180 D CA 1.647 55.627 54.000 -0.033 0.000 0.834 180 D CB -0.535 40.244 40.800 -0.036 0.000 0.955 180 D HN 0.666 nan 8.370 nan 0.000 0.465 181 S N -0.026 115.621 115.700 -0.087 0.000 2.383 181 S HA -0.093 4.382 4.470 0.008 0.000 0.227 181 S C 2.225 176.768 174.600 -0.095 0.000 1.026 181 S CA 0.565 58.707 58.200 -0.098 0.000 0.981 181 S CB -0.617 62.516 63.200 -0.112 0.000 0.818 181 S HN 0.225 nan 8.310 nan 0.000 0.472 182 L N 0.633 121.811 121.223 -0.075 0.000 2.056 182 L HA 0.044 4.389 4.340 0.008 0.000 0.207 182 L C 2.692 179.515 176.870 -0.079 0.000 1.078 182 L CA 1.017 55.822 54.840 -0.058 0.000 0.749 182 L CB -0.542 41.512 42.059 -0.008 0.000 0.901 182 L HN 0.303 nan 8.230 nan 0.000 0.433 183 L N -0.155 121.045 121.223 -0.038 0.000 2.046 183 L HA -0.271 4.074 4.340 0.008 0.000 0.208 183 L C 2.706 179.464 176.870 -0.186 0.000 1.077 183 L CA 1.414 56.265 54.840 0.018 0.000 0.747 183 L CB -0.522 41.621 42.059 0.141 0.000 0.896 183 L HN 0.269 nan 8.230 nan 0.000 0.432 184 K N -0.281 120.001 120.400 -0.197 0.000 2.044 184 K HA -0.215 4.110 4.320 0.008 0.000 0.210 184 K C 2.006 178.406 176.600 -0.333 0.000 1.049 184 K CA 2.150 58.266 56.287 -0.285 0.000 0.927 184 K CB -0.126 32.267 32.500 -0.178 0.000 0.713 184 K HN 0.213 nan 8.250 nan 0.000 0.443 185 T N 1.481 115.884 114.554 -0.251 0.000 2.746 185 T HA -0.111 4.244 4.350 0.008 0.000 0.267 185 T C 1.847 176.339 174.700 -0.347 0.000 1.039 185 T CA 1.580 63.535 62.100 -0.242 0.000 1.142 185 T CB -0.167 68.600 68.868 -0.168 0.000 0.866 185 T HN 0.206 nan 8.240 nan 0.000 0.444 186 I N 1.022 121.341 120.570 -0.418 0.000 2.163 186 I HA -0.229 3.946 4.170 0.008 0.000 0.243 186 I C 2.738 178.448 176.117 -0.678 0.000 1.085 186 I CA 1.522 62.441 61.300 -0.634 0.000 1.347 186 I CB -0.364 37.291 38.000 -0.576 0.000 1.044 186 I HN 0.160 nan 8.210 nan 0.000 0.408 187 R N 1.799 121.795 120.500 -0.840 0.000 2.083 187 R HA -0.201 4.144 4.340 0.008 0.000 0.237 187 R C 2.262 178.253 176.300 -0.514 0.000 1.137 187 R CA 2.068 57.563 56.100 -1.008 0.000 0.951 187 R CB -0.663 28.701 30.300 -1.560 0.000 0.851 187 R HN 0.313 nan 8.270 nan 0.000 0.434 188 A N -0.072 122.503 122.820 -0.409 0.000 1.883 188 A HA -0.041 4.284 4.320 0.008 0.000 0.217 188 A C 2.495 179.957 177.584 -0.204 0.000 1.186 188 A CA 1.724 53.607 52.037 -0.256 0.000 0.624 188 A CB -1.484 17.393 19.000 -0.205 0.000 0.822 188 A HN 0.612 nan 8.150 nan 0.000 0.444 189 G N -0.666 107.992 108.800 -0.237 0.000 2.448 189 G HA2 -0.042 3.923 3.960 0.008 0.000 0.218 189 G HA3 -0.042 3.923 3.960 0.008 0.000 0.218 189 G C 1.753 176.577 174.900 -0.125 0.000 1.135 189 G CA 1.457 46.461 45.100 -0.160 0.000 0.784 189 G HN 0.870 nan 8.290 nan 0.000 0.543 190 S N -0.249 115.308 115.700 -0.238 0.000 2.558 190 S HA 0.126 4.600 4.470 0.008 0.000 0.217 190 S C 1.179 175.755 174.600 -0.040 0.000 0.975 190 S CA 0.806 58.925 58.200 -0.135 0.000 0.912 190 S CB -0.061 62.909 63.200 -0.383 0.000 0.776 190 S HN 0.454 nan 8.310 nan 0.000 0.526 191 K N -0.174 120.177 120.400 -0.082 0.000 3.281 191 K HA -0.138 4.187 4.320 0.008 0.000 0.295 191 K C -0.392 176.190 176.600 -0.031 0.000 1.233 191 K CA 0.898 57.157 56.287 -0.048 0.000 0.866 191 K CB -2.079 30.418 32.500 -0.004 0.000 1.265 191 K HN 0.508 nan 8.250 nan 0.000 0.482 192 M N 1.173 120.745 119.600 -0.047 0.000 2.235 192 M HA 0.170 4.654 4.480 0.008 0.000 0.351 192 M C 0.730 177.034 176.300 0.006 0.000 1.178 192 M CA 0.022 55.337 55.300 0.026 0.000 1.143 192 M CB 0.801 33.478 32.600 0.127 0.000 1.530 192 M HN 0.060 nan 8.290 nan 0.000 0.461 193 R N 1.231 121.754 120.500 0.037 0.000 2.679 193 R HA 0.069 4.414 4.340 0.008 0.000 0.269 193 R C 1.130 177.471 176.300 0.068 0.000 1.076 193 R CA -0.212 55.906 56.100 0.030 0.000 1.160 193 R CB 0.563 30.881 30.300 0.030 0.000 1.054 193 R HN 0.620 nan 8.270 nan 0.000 0.507 194 K N 1.225 121.653 120.400 0.046 0.000 2.063 194 K HA -0.298 4.027 4.320 0.008 0.000 0.208 194 K C 1.907 178.573 176.600 0.112 0.000 1.048 194 K CA 1.909 58.242 56.287 0.075 0.000 0.928 194 K CB 0.111 32.633 32.500 0.037 0.000 0.713 194 K HN 0.367 nan 8.250 nan 0.000 0.442 195 Q N 1.013 120.856 119.800 0.071 0.000 2.083 195 Q HA -0.142 4.203 4.340 0.008 0.000 0.198 195 Q C 1.766 177.801 176.000 0.059 0.000 0.969 195 Q CA 1.841 57.677 55.803 0.055 0.000 0.838 195 Q CB -0.027 28.732 28.738 0.035 0.000 0.900 195 Q HN 0.414 nan 8.270 nan 0.000 0.436 196 E N -1.120 119.124 120.200 0.074 0.000 2.085 196 E HA -0.214 4.140 4.350 0.008 0.000 0.194 196 E C 1.621 178.277 176.600 0.094 0.000 0.994 196 E CA 1.221 57.666 56.400 0.076 0.000 0.801 196 E CB -0.262 29.489 29.700 0.086 0.000 0.743 196 E HN 0.438 nan 8.360 nan 0.000 0.453 197 F N 1.748 121.691 119.950 -0.013 0.000 2.113 197 F HA -0.104 4.429 4.527 0.010 0.000 0.297 197 F C 2.022 177.814 175.800 -0.013 0.000 1.103 197 F CA 1.739 59.723 58.000 -0.026 0.000 1.248 197 F CB -0.139 38.827 39.000 -0.056 0.000 0.999 197 F HN 0.016 nan 8.300 nan 0.000 0.475 198 E N -0.082 120.108 120.200 -0.017 0.000 2.097 198 E HA -0.254 4.101 4.350 0.008 0.000 0.196 198 E C 1.824 178.345 176.600 -0.131 0.000 1.000 198 E CA 1.552 57.897 56.400 -0.093 0.000 0.804 198 E CB -0.267 29.435 29.700 0.005 0.000 0.740 198 E HN 0.437 nan 8.360 nan 0.000 0.454 199 D N 0.029 120.383 120.400 -0.077 0.000 2.178 199 D HA -0.082 4.563 4.640 0.008 0.000 0.201 199 D C 1.976 178.222 176.300 -0.090 0.000 0.980 199 D CA 0.761 54.725 54.000 -0.060 0.000 0.842 199 D CB -0.230 40.559 40.800 -0.018 0.000 0.948 199 D HN -0.014 nan 8.370 nan 0.000 0.472 200 S N 0.145 115.760 115.700 -0.142 0.000 2.419 200 S HA -0.035 4.440 4.470 0.008 0.000 0.235 200 S C 1.300 175.804 174.600 -0.159 0.000 1.019 200 S CA 0.863 58.984 58.200 -0.131 0.000 0.982 200 S CB -0.198 62.912 63.200 -0.150 0.000 0.789 200 S HN 0.486 nan 8.310 nan 0.000 0.490 201 A N 0.611 123.288 122.820 -0.239 0.000 2.739 201 A HA -0.192 4.133 4.320 0.008 0.000 0.296 201 A C 0.224 177.725 177.584 -0.138 0.000 1.488 201 A CA 0.297 52.232 52.037 -0.170 0.000 0.746 201 A CB -2.410 16.537 19.000 -0.089 0.000 1.047 201 A HN 0.506 nan 8.150 nan 0.000 0.477 202 I N 0.428 120.878 120.570 -0.201 0.000 2.505 202 I HA 0.273 4.448 4.170 0.008 0.000 0.287 202 I C 1.090 177.183 176.117 -0.039 0.000 1.104 202 I CA 0.650 61.900 61.300 -0.083 0.000 1.387 202 I CB 0.794 38.763 38.000 -0.051 0.000 1.404 202 I HN 0.653 nan 8.210 nan 0.000 0.528 203 A N 6.994 129.811 122.820 -0.006 0.000 2.302 203 A HA 0.637 4.962 4.320 0.008 0.000 0.285 203 A C -0.264 177.330 177.584 0.017 0.000 1.105 203 A CA -0.449 51.592 52.037 0.007 0.000 0.816 203 A CB 0.861 19.866 19.000 0.010 0.000 1.067 203 A HN 0.479 nan 8.150 nan 0.000 0.489 204 V N 2.372 122.295 119.914 0.015 0.000 2.398 204 V HA 0.531 4.656 4.120 0.008 0.000 0.286 204 V C -0.096 175.977 176.094 -0.034 0.000 1.026 204 V CA -0.348 61.927 62.300 -0.042 0.000 0.868 204 V CB 1.008 32.797 31.823 -0.057 0.000 0.982 204 V HN 0.952 nan 8.190 nan 0.000 0.443 205 V N 2.367 122.217 119.914 -0.107 0.000 2.709 205 V HA 0.675 4.800 4.120 0.008 0.000 0.308 205 V C -1.354 174.660 176.094 -0.134 0.000 1.062 205 V CA -0.934 61.369 62.300 0.005 0.000 0.901 205 V CB 1.570 33.441 31.823 0.080 0.000 1.003 205 V HN 0.621 nan 8.190 nan 0.000 0.425 206 Y N 2.264 122.595 120.300 0.053 0.000 2.387 206 Y HA 0.870 5.424 4.550 0.006 0.000 0.330 206 Y C 0.581 176.376 175.900 -0.176 0.000 1.133 206 Y CA 0.096 58.183 58.100 -0.022 0.000 1.152 206 Y CB 2.134 40.616 38.460 0.036 0.000 1.215 206 Y HN 1.128 nan 8.280 nan 0.000 0.466 207 A N 1.934 124.570 122.820 -0.308 0.000 2.475 207 A HA 0.737 5.062 4.320 0.008 0.000 0.301 207 A C -1.529 175.468 177.584 -0.978 0.000 1.059 207 A CA -0.726 50.621 52.037 -1.151 0.000 0.710 207 A CB 1.749 20.172 19.000 -0.962 0.000 1.288 207 A HN 0.577 nan 8.150 nan 0.000 0.408 208 E N 0.804 120.146 120.200 -1.431 0.000 2.316 208 E HA 0.360 4.715 4.350 0.008 0.000 0.254 208 E C -0.518 175.980 176.600 -0.169 0.000 0.902 208 E CA -0.233 55.851 56.400 -0.527 0.000 0.801 208 E CB 0.566 30.123 29.700 -0.239 0.000 1.270 208 E HN 0.602 nan 8.360 nan 0.000 0.414 209 N N 1.626 120.256 118.700 -0.117 0.000 2.412 209 N HA 0.001 4.746 4.740 0.008 0.000 0.184 209 N C 0.111 175.662 175.510 0.069 0.000 1.101 209 N CA 0.011 53.119 53.050 0.097 0.000 0.881 209 N CB 0.443 38.953 38.487 0.039 0.000 0.969 209 N HN 0.289 nan 8.380 nan 0.000 0.459 210 S N -0.176 115.521 115.700 -0.004 0.000 2.549 210 S HA 0.092 4.567 4.470 0.008 0.000 0.286 210 S C 1.661 176.294 174.600 0.056 0.000 1.314 210 S CA -0.372 57.828 58.200 0.000 0.000 1.062 210 S CB 0.742 63.927 63.200 -0.024 0.000 0.865 210 S HN 0.402 nan 8.310 nan 0.000 0.498 211 G N 4.293 113.120 108.800 0.045 0.000 2.499 211 G HA2 -0.201 3.764 3.960 0.008 0.000 0.221 211 G HA3 -0.201 3.764 3.960 0.008 0.000 0.221 211 G C 1.287 176.213 174.900 0.043 0.000 1.109 211 G CA 0.461 45.590 45.100 0.048 0.000 0.749 211 G HN 0.807 nan 8.290 nan 0.000 0.568 212 R N -0.919 119.602 120.500 0.035 0.000 2.320 212 R HA 0.158 4.502 4.340 0.008 0.000 0.211 212 R C 0.732 177.056 176.300 0.039 0.000 0.931 212 R CA -0.517 55.601 56.100 0.030 0.000 1.071 212 R CB -0.362 29.950 30.300 0.021 0.000 1.025 212 R HN 0.274 nan 8.270 nan 0.000 0.495 213 C N 2.263 121.602 119.300 0.064 0.000 2.538 213 C HA 0.001 4.466 4.460 0.008 0.000 0.408 213 C C 0.869 175.903 174.990 0.073 0.000 1.421 213 C CA -0.052 59.020 59.018 0.089 0.000 1.642 213 C CB -0.405 27.443 27.740 0.181 0.000 2.553 213 C HN 0.457 nan 8.230 nan 0.000 0.604 214 S N 4.812 120.544 115.700 0.054 0.000 2.566 214 S HA 0.153 4.628 4.470 0.008 0.000 0.280 214 S C -0.143 174.490 174.600 0.054 0.000 1.343 214 S CA 0.154 58.376 58.200 0.037 0.000 1.036 214 S CB 0.355 63.564 63.200 0.014 0.000 0.866 214 S HN 0.762 nan 8.310 nan 0.000 0.526 215 K N 1.541 121.959 120.400 0.030 0.000 2.318 215 K HA 0.312 4.637 4.320 0.008 0.000 0.249 215 K C 0.027 176.633 176.600 0.010 0.000 0.942 215 K CA -0.950 55.351 56.287 0.024 0.000 0.808 215 K CB 1.103 33.611 32.500 0.013 0.000 1.189 215 K HN 0.691 nan 8.250 nan 0.000 0.428 216 N N 0.318 119.020 118.700 0.004 0.000 2.381 216 N HA -0.045 4.700 4.740 0.008 0.000 0.289 216 N C 0.281 175.783 175.510 -0.012 0.000 1.288 216 N CA -0.039 53.008 53.050 -0.005 0.000 0.960 216 N CB 0.095 38.579 38.487 -0.006 0.000 1.116 216 N HN 0.580 nan 8.380 nan 0.000 0.557 217 D N -2.289 118.101 120.400 -0.016 0.000 2.349 217 D HA -0.020 4.625 4.640 0.008 0.000 0.224 217 D C 0.121 176.407 176.300 -0.024 0.000 1.029 217 D CA 0.749 54.738 54.000 -0.018 0.000 0.879 217 D CB -0.215 40.575 40.800 -0.017 0.000 0.906 217 D HN 0.597 nan 8.370 nan 0.000 0.528 218 K N -0.055 120.328 120.400 -0.029 0.000 2.455 218 K HA 0.087 4.411 4.320 0.008 0.000 0.206 218 K C -0.341 176.234 176.600 -0.041 0.000 1.027 218 K CA -0.052 56.212 56.287 -0.038 0.000 1.113 218 K CB 0.501 32.972 32.500 -0.047 0.000 0.850 218 K HN -0.157 nan 8.250 nan 0.000 0.503 219 D N 2.080 122.461 120.400 -0.031 0.000 2.945 219 D HA -0.166 4.479 4.640 0.008 0.000 0.225 219 D C -1.028 175.253 176.300 -0.032 0.000 1.158 219 D CA 1.010 54.993 54.000 -0.027 0.000 0.805 219 D CB -0.682 40.101 40.800 -0.029 0.000 1.098 219 D HN 0.395 nan 8.370 nan 0.000 0.426 220 E N 0.472 120.647 120.200 -0.041 0.000 2.231 220 E HA 0.268 4.623 4.350 0.008 0.000 0.277 220 E C 0.165 176.744 176.600 -0.034 0.000 0.999 220 E CA -0.836 55.527 56.400 -0.063 0.000 0.827 220 E CB 1.011 30.657 29.700 -0.090 0.000 1.101 220 E HN 0.101 nan 8.360 nan 0.000 0.393 221 K N 1.506 121.874 120.400 -0.052 0.000 2.447 221 K HA 0.202 4.526 4.320 0.008 0.000 0.281 221 K C -0.543 176.129 176.600 0.119 0.000 1.031 221 K CA 0.030 56.340 56.287 0.039 0.000 1.019 221 K CB 0.598 33.116 32.500 0.030 0.000 0.918 221 K HN 0.469 nan 8.250 nan 0.000 0.476 222 A N 4.087 127.027 122.820 0.200 0.000 2.380 222 A HA 0.557 4.882 4.320 0.008 0.000 0.315 222 A C -0.346 177.364 177.584 0.211 0.000 1.101 222 A CA -0.874 51.274 52.037 0.186 0.000 0.771 222 A CB 0.808 19.855 19.000 0.078 0.000 1.287 222 A HN 0.643 nan 8.150 nan 0.000 0.436 223 L N 1.194 122.518 121.223 0.168 0.000 2.456 223 L HA 0.248 4.593 4.340 0.008 0.000 0.257 223 L C -1.375 175.464 176.870 -0.051 0.000 1.162 223 L CA -1.692 53.184 54.840 0.059 0.000 0.808 223 L CB 0.543 42.641 42.059 0.066 0.000 1.136 223 L HN 0.509 nan 8.230 nan 0.000 0.466 224 P HA -0.191 nan 4.420 nan 0.000 0.217 224 P C 0.765 177.952 177.300 -0.188 0.000 1.151 224 P CA 1.333 64.263 63.100 -0.283 0.000 0.849 224 P CB -0.108 31.193 31.700 -0.665 0.000 0.787 225 N N -1.061 117.555 118.700 -0.140 0.000 2.571 225 N HA -0.018 4.727 4.740 0.008 0.000 0.189 225 N C 1.286 176.777 175.510 -0.032 0.000 1.154 225 N CA 1.264 54.273 53.050 -0.068 0.000 0.907 225 N CB -1.224 37.243 38.487 -0.034 0.000 0.977 225 N HN 0.238 nan 8.380 nan 0.000 0.449 226 G N -0.851 107.934 108.800 -0.025 0.000 2.225 226 G HA2 -0.314 3.651 3.960 0.008 0.000 0.254 226 G HA3 -0.314 3.651 3.960 0.008 0.000 0.254 226 G C -0.332 174.581 174.900 0.021 0.000 0.988 226 G CA 0.245 45.343 45.100 -0.004 0.000 0.625 226 G HN 0.538 nan 8.290 nan 0.000 0.527 227 E N 0.816 121.040 120.200 0.039 0.000 2.373 227 E HA 0.520 4.875 4.350 0.008 0.000 0.267 227 E C 0.739 177.393 176.600 0.091 0.000 1.032 227 E CA 0.055 56.491 56.400 0.060 0.000 0.889 227 E CB 0.947 30.692 29.700 0.076 0.000 0.984 227 E HN 0.662 nan 8.360 nan 0.000 0.425 228 A N 4.720 127.573 122.820 0.054 0.000 2.476 228 A HA -0.021 4.304 4.320 0.008 0.000 0.275 228 A C 0.817 178.443 177.584 0.070 0.000 1.133 228 A CA -0.334 51.714 52.037 0.019 0.000 0.797 228 A CB -0.308 18.658 19.000 -0.056 0.000 1.081 228 A HN 0.958 nan 8.150 nan 0.000 0.510 229 W N 3.597 124.913 121.300 0.027 0.000 2.518 229 W HA -0.050 4.612 4.660 0.005 0.000 0.273 229 W C 0.654 177.198 176.519 0.041 0.000 1.247 229 W CA 0.695 58.072 57.345 0.053 0.000 1.288 229 W CB -0.502 29.008 29.460 0.083 0.000 1.107 229 W HN 0.576 nan 8.180 nan 0.000 0.586 230 I N 2.046 122.258 120.570 -0.597 0.000 2.233 230 I HA -0.152 4.022 4.170 0.008 0.000 0.243 230 I C -0.368 175.612 176.117 -0.230 0.000 1.093 230 I CA 0.999 61.943 61.300 -0.594 0.000 1.380 230 I CB -2.026 35.463 38.000 -0.852 0.000 1.067 230 I HN -0.226 nan 8.210 nan 0.000 0.413 231 P HA -0.160 nan 4.420 nan 0.000 0.216 231 P C 1.107 178.469 177.300 0.104 0.000 1.150 231 P CA 1.607 64.701 63.100 -0.010 0.000 0.837 231 P CB -0.214 31.471 31.700 -0.027 0.000 0.786 232 N N -0.624 118.126 118.700 0.084 0.000 2.166 232 N HA -0.145 4.600 4.740 0.008 0.000 0.186 232 N C 1.561 177.115 175.510 0.074 0.000 1.019 232 N CA 0.708 53.812 53.050 0.090 0.000 0.856 232 N CB -0.880 37.696 38.487 0.148 0.000 0.993 232 N HN -0.077 nan 8.380 nan 0.000 0.426 233 L N -0.089 121.219 121.223 0.143 0.000 2.056 233 L HA 0.032 4.376 4.340 0.008 0.000 0.207 233 L C 1.905 178.820 176.870 0.076 0.000 1.078 233 L CA 1.261 56.192 54.840 0.151 0.000 0.749 233 L CB -0.659 41.572 42.059 0.286 0.000 0.901 233 L HN 0.033 nan 8.230 nan 0.000 0.433 234 V N 0.025 119.974 119.914 0.059 0.000 2.407 234 V HA -0.297 3.827 4.120 0.008 0.000 0.248 234 V C 2.634 178.614 176.094 -0.189 0.000 1.055 234 V CA 1.985 64.315 62.300 0.050 0.000 1.049 234 V CB -0.796 31.091 31.823 0.106 0.000 0.662 234 V HN 0.537 nan 8.190 nan 0.000 0.455 235 K N 0.545 120.659 120.400 -0.476 0.000 2.032 235 K HA -0.217 4.108 4.320 0.008 0.000 0.209 235 K C 2.173 178.525 176.600 -0.414 0.000 1.048 235 K CA 1.788 57.495 56.287 -0.967 0.000 0.927 235 K CB -0.348 31.663 32.500 -0.816 0.000 0.712 235 K HN 0.425 nan 8.250 nan 0.000 0.441 236 A N 1.140 123.843 122.820 -0.194 0.000 1.898 236 A HA -0.093 4.232 4.320 0.008 0.000 0.216 236 A C 2.099 179.657 177.584 -0.043 0.000 1.181 236 A CA 1.350 53.337 52.037 -0.083 0.000 0.620 236 A CB -0.505 18.486 19.000 -0.015 0.000 0.819 236 A HN 0.355 nan 8.150 nan 0.000 0.442 237 I N 0.372 120.938 120.570 -0.007 0.000 2.179 237 I HA -0.252 3.923 4.170 0.008 0.000 0.242 237 I C 2.855 179.003 176.117 0.052 0.000 1.088 237 I CA 1.937 63.268 61.300 0.052 0.000 1.357 237 I CB -0.546 37.525 38.000 0.119 0.000 1.051 237 I HN 0.547 nan 8.210 nan 0.000 0.409 238 T N -2.546 112.021 114.554 0.022 0.000 2.904 238 T HA -0.126 4.229 4.350 0.008 0.000 0.267 238 T C 1.519 176.218 174.700 -0.002 0.000 1.059 238 T CA 1.073 63.203 62.100 0.050 0.000 1.137 238 T CB -0.378 68.523 68.868 0.056 0.000 0.879 238 T HN 0.170 nan 8.240 nan 0.000 0.467 239 D N 1.483 121.844 120.400 -0.065 0.000 2.092 239 D HA -0.076 4.568 4.640 0.008 0.000 0.193 239 D C 2.325 178.619 176.300 -0.010 0.000 0.994 239 D CA 1.055 55.026 54.000 -0.048 0.000 0.828 239 D CB -0.645 40.113 40.800 -0.070 0.000 0.963 239 D HN 0.301 nan 8.370 nan 0.000 0.450 240 V N 1.240 121.153 119.914 -0.002 0.000 2.343 240 V HA -0.219 3.905 4.120 0.008 0.000 0.247 240 V C 2.465 178.573 176.094 0.024 0.000 1.051 240 V CA 1.732 64.038 62.300 0.011 0.000 1.036 240 V CB -0.843 30.989 31.823 0.015 0.000 0.654 240 V HN 0.200 nan 8.190 nan 0.000 0.451 241 A N 0.458 123.303 122.820 0.042 0.000 2.019 241 A HA -0.172 4.153 4.320 0.008 0.000 0.219 241 A C 2.115 179.731 177.584 0.053 0.000 1.164 241 A CA 2.167 54.239 52.037 0.059 0.000 0.644 241 A CB -0.596 18.466 19.000 0.104 0.000 0.805 241 A HN 0.655 nan 8.150 nan 0.000 0.449 242 T N -2.672 111.909 114.554 0.045 0.000 3.228 242 T HA 0.102 4.457 4.350 0.008 0.000 0.278 242 T C 0.657 175.371 174.700 0.025 0.000 1.014 242 T CA 0.186 62.310 62.100 0.040 0.000 0.904 242 T CB -0.535 68.361 68.868 0.047 0.000 1.110 242 T HN 0.517 nan 8.240 nan 0.000 0.541 243 N N 1.035 119.746 118.700 0.018 0.000 2.521 243 N HA 0.072 4.817 4.740 0.008 0.000 0.188 243 N C 1.360 176.878 175.510 0.012 0.000 1.146 243 N CA 1.149 54.205 53.050 0.011 0.000 0.893 243 N CB -0.834 37.656 38.487 0.005 0.000 0.975 243 N HN 0.751 nan 8.380 nan 0.000 0.451 244 Q N -1.441 118.368 119.800 0.016 0.000 2.406 244 Q HA -0.252 4.093 4.340 0.008 0.000 0.236 244 Q C 0.081 176.089 176.000 0.013 0.000 0.799 244 Q CA 1.615 57.426 55.803 0.015 0.000 1.286 244 Q CB -2.601 26.145 28.738 0.014 0.000 1.615 244 Q HN 0.600 nan 8.270 nan 0.000 0.621 245 R N 1.057 121.564 120.500 0.012 0.000 2.582 245 R HA 0.388 4.732 4.340 0.008 0.000 0.271 245 R C 0.675 176.983 176.300 0.014 0.000 1.078 245 R CA 0.137 56.245 56.100 0.013 0.000 1.127 245 R CB 0.565 30.873 30.300 0.013 0.000 1.038 245 R HN 0.805 nan 8.270 nan 0.000 0.500 246 K N 0.827 121.236 120.400 0.015 0.000 2.350 246 K HA 0.381 4.706 4.320 0.008 0.000 0.279 246 K C 0.166 176.776 176.600 0.015 0.000 1.027 246 K CA -0.413 55.883 56.287 0.015 0.000 0.969 246 K CB 0.631 33.140 32.500 0.016 0.000 0.954 246 K HN 0.536 nan 8.250 nan 0.000 0.474 247 A N 3.746 126.576 122.820 0.017 0.000 2.433 247 A HA 0.202 4.527 4.320 0.008 0.000 0.250 247 A C 0.094 177.694 177.584 0.026 0.000 1.113 247 A CA -0.351 51.695 52.037 0.016 0.000 0.794 247 A CB -0.005 19.009 19.000 0.022 0.000 1.067 247 A HN 0.692 nan 8.150 nan 0.000 0.510 248 I N 0.853 121.431 120.570 0.013 0.000 2.330 248 I HA 0.251 4.426 4.170 0.008 0.000 0.289 248 I C -0.096 176.062 176.117 0.069 0.000 1.001 248 I CA 0.049 61.362 61.300 0.023 0.000 1.193 248 I CB 0.392 38.360 38.000 -0.054 0.000 1.345 248 I HN 0.748 nan 8.210 nan 0.000 0.461 249 H N 5.280 124.356 119.070 0.010 0.000 2.463 249 H HA 0.724 5.285 4.556 0.008 0.000 0.332 249 H C -0.729 174.628 175.328 0.048 0.000 1.127 249 H CA -0.230 55.828 56.048 0.018 0.000 1.238 249 H CB 1.650 31.418 29.762 0.009 0.000 1.478 249 H HN 0.334 nan 8.280 nan 0.000 0.499 250 V N 0.000 119.714 119.914 -0.333 0.000 2.409 250 V HA 0.000 4.125 4.120 0.008 0.000 0.244 250 V CA 0.000 62.215 62.300 -0.141 0.000 1.235 250 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 250 V HN 0.000 nan 8.190 nan 0.000 0.556