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 1g3i_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXIDDEA AKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXXGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.565 174.600 -0.058 0.000 1.055 2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 2 S CB 0.000 63.313 63.200 0.188 0.000 0.593 3 E N 0.229 120.283 120.200 -0.242 0.000 2.392 3 E HA 0.501 4.851 4.350 0.000 0.000 0.281 3 E C -1.112 175.299 176.600 -0.314 0.000 1.088 3 E CA -0.391 55.866 56.400 -0.238 0.000 0.850 3 E CB 0.578 30.147 29.700 -0.219 0.000 1.267 3 E HN 0.159 nan 8.360 nan 0.000 0.438 4 M N 0.379 119.858 119.600 -0.201 0.000 1.782 4 M HA 0.326 4.806 4.480 0.000 0.000 0.199 4 M C 0.801 176.966 176.300 -0.224 0.000 1.314 4 M CA 0.188 55.381 55.300 -0.179 0.000 0.877 4 M CB 0.121 32.657 32.600 -0.107 0.000 1.222 4 M HN 0.701 nan 8.290 nan 0.000 0.419 5 T N -3.392 111.066 114.554 -0.160 0.000 2.887 5 T HA 0.436 4.786 4.350 0.000 0.000 0.292 5 T C -2.490 172.164 174.700 -0.076 0.000 1.087 5 T CA -1.893 60.120 62.100 -0.145 0.000 1.009 5 T CB 1.799 70.579 68.868 -0.147 0.000 1.203 5 T HN 0.237 nan 8.240 nan 0.000 0.518 6 P HA -0.146 nan 4.420 nan 0.000 0.209 6 P C 1.585 178.869 177.300 -0.026 0.000 1.167 6 P CA 1.447 64.535 63.100 -0.021 0.000 0.941 6 P CB 0.013 31.709 31.700 -0.006 0.000 0.787 7 R N -0.370 120.114 120.500 -0.027 0.000 2.096 7 R HA -0.195 4.145 4.340 0.000 0.000 0.235 7 R C 2.331 178.612 176.300 -0.032 0.000 1.127 7 R CA 1.685 57.770 56.100 -0.025 0.000 0.968 7 R CB -0.496 29.790 30.300 -0.022 0.000 0.861 7 R HN 0.175 nan 8.270 nan 0.000 0.440 8 E N 0.255 120.428 120.200 -0.045 0.000 2.058 8 E HA -0.203 4.147 4.350 0.000 0.000 0.194 8 E C 1.838 178.411 176.600 -0.045 0.000 0.997 8 E CA 1.730 58.100 56.400 -0.051 0.000 0.801 8 E CB -0.050 29.606 29.700 -0.074 0.000 0.746 8 E HN 0.376 nan 8.360 nan 0.000 0.450 9 I N 0.088 120.631 120.570 -0.046 0.000 2.252 9 I HA -0.236 3.934 4.170 0.000 0.000 0.245 9 I C 2.275 178.373 176.117 -0.032 0.000 1.102 9 I CA 0.568 61.844 61.300 -0.041 0.000 1.385 9 I CB -0.246 37.732 38.000 -0.037 0.000 1.064 9 I HN 0.071 nan 8.210 nan 0.000 0.414 10 V N 0.553 120.452 119.914 -0.026 0.000 2.332 10 V HA -0.298 3.822 4.120 0.000 0.000 0.248 10 V C 2.564 178.646 176.094 -0.019 0.000 1.055 10 V CA 2.168 64.457 62.300 -0.019 0.000 1.038 10 V CB -0.789 31.026 31.823 -0.014 0.000 0.651 10 V HN 0.387 nan 8.190 nan 0.000 0.450 11 S N -0.159 115.527 115.700 -0.022 0.000 2.377 11 S HA -0.345 4.125 4.470 0.000 0.000 0.224 11 S C 2.032 176.617 174.600 -0.025 0.000 1.042 11 S CA 2.068 60.254 58.200 -0.023 0.000 1.086 11 S CB -0.512 62.673 63.200 -0.024 0.000 0.995 11 S HN 0.703 nan 8.310 nan 0.000 0.428 12 E N 1.182 121.366 120.200 -0.026 0.000 2.169 12 E HA -0.183 4.167 4.350 0.000 0.000 0.202 12 E C 1.798 178.404 176.600 0.010 0.000 1.016 12 E CA 1.289 57.678 56.400 -0.019 0.000 0.817 12 E CB -0.470 29.215 29.700 -0.025 0.000 0.736 12 E HN 0.548 nan 8.360 nan 0.000 0.462 13 L N 0.201 121.420 121.223 -0.007 0.000 2.109 13 L HA -0.116 4.224 4.340 0.000 0.000 0.207 13 L C 1.949 178.836 176.870 0.028 0.000 1.086 13 L CA 1.143 55.984 54.840 0.001 0.000 0.760 13 L CB -0.423 41.620 42.059 -0.025 0.000 0.910 13 L HN 0.108 nan 8.230 nan 0.000 0.437 14 D N 0.017 120.418 120.400 0.001 0.000 2.265 14 D HA -0.213 4.427 4.640 0.000 0.000 0.208 14 D C 2.164 178.447 176.300 -0.029 0.000 0.977 14 D CA 1.024 55.020 54.000 -0.006 0.000 0.871 14 D CB -0.010 40.782 40.800 -0.013 0.000 0.925 14 D HN 0.450 nan 8.370 nan 0.000 0.485 15 Q N -0.669 119.090 119.800 -0.067 0.000 2.124 15 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 15 Q C 1.183 176.978 176.000 -0.343 0.000 0.977 15 Q CA 1.194 56.826 55.803 -0.285 0.000 0.850 15 Q CB 0.086 28.486 28.738 -0.564 0.000 0.901 15 Q HN 0.516 nan 8.270 nan 0.000 0.429 16 H N -2.229 116.751 119.070 -0.150 0.000 2.885 16 H HA 0.249 4.805 4.556 0.000 0.000 0.260 16 H C -0.571 174.729 175.328 -0.046 0.000 0.985 16 H CA -0.123 55.871 56.048 -0.089 0.000 1.210 16 H CB 0.796 30.500 29.762 -0.098 0.000 1.466 16 H HN -0.002 nan 8.280 nan 0.000 0.493 17 I N 1.552 122.173 120.570 0.084 0.000 2.474 17 I HA 0.187 4.357 4.170 0.000 0.000 0.294 17 I C -0.680 175.459 176.117 0.036 0.000 1.005 17 I CA -0.758 60.570 61.300 0.047 0.000 1.113 17 I CB 2.003 40.014 38.000 0.019 0.000 1.289 17 I HN -0.013 nan 8.210 nan 0.000 0.436 18 I N 5.155 125.751 120.570 0.043 0.000 2.315 18 I HA 0.592 4.762 4.170 0.000 0.000 0.291 18 I C 0.959 177.095 176.117 0.031 0.000 1.006 18 I CA 0.169 61.492 61.300 0.038 0.000 1.265 18 I CB 0.121 38.154 38.000 0.055 0.000 1.387 18 I HN 0.838 nan 8.210 nan 0.000 0.475 19 G N 6.608 115.420 108.800 0.020 0.000 2.553 19 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 19 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 19 G C -0.356 174.552 174.900 0.013 0.000 1.277 19 G CA -0.461 44.648 45.100 0.014 0.000 0.910 19 G HN 0.592 nan 8.290 nan 0.000 0.576 20 Q N -2.320 117.488 119.800 0.012 0.000 2.439 20 Q HA -0.153 4.187 4.340 0.000 0.000 0.361 20 Q C 1.389 177.396 176.000 0.011 0.000 1.408 20 Q CA 1.977 57.788 55.803 0.014 0.000 1.052 20 Q CB -2.042 26.707 28.738 0.019 0.000 1.233 20 Q HN 2.069 nan 8.270 nan 0.000 0.347 21 A N 1.120 123.945 122.820 0.009 0.000 1.835 21 A HA -0.135 4.186 4.320 0.000 0.000 0.213 21 A C 1.549 179.138 177.584 0.009 0.000 1.210 21 A CA 1.255 53.296 52.037 0.007 0.000 0.605 21 A CB -0.068 18.935 19.000 0.005 0.000 0.860 21 A HN 0.497 nan 8.150 nan 0.000 0.447 22 D N 0.670 121.076 120.400 0.009 0.000 2.157 22 D HA -0.246 4.394 4.640 0.000 0.000 0.191 22 D C 2.147 178.456 176.300 0.016 0.000 1.004 22 D CA 1.841 55.847 54.000 0.011 0.000 0.854 22 D CB -0.595 40.211 40.800 0.009 0.000 0.936 22 D HN 0.439 nan 8.370 nan 0.000 0.446 23 A N 1.270 124.101 122.820 0.020 0.000 1.865 23 A HA -0.258 4.062 4.320 0.000 0.000 0.217 23 A C 2.156 179.753 177.584 0.022 0.000 1.191 23 A CA 2.056 54.110 52.037 0.028 0.000 0.623 23 A CB -0.571 18.450 19.000 0.034 0.000 0.826 23 A HN 0.165 nan 8.150 nan 0.000 0.444 24 K N -0.966 119.441 120.400 0.012 0.000 2.034 24 K HA -0.217 4.103 4.320 0.000 0.000 0.214 24 K C 2.404 179.008 176.600 0.006 0.000 1.051 24 K CA 1.952 58.241 56.287 0.003 0.000 0.931 24 K CB -0.219 32.280 32.500 -0.002 0.000 0.715 24 K HN 0.416 nan 8.250 nan 0.000 0.446 25 R N 0.260 120.765 120.500 0.008 0.000 2.094 25 R HA -0.213 4.127 4.340 0.000 0.000 0.239 25 R C 2.288 178.598 176.300 0.017 0.000 1.137 25 R CA 1.656 57.762 56.100 0.010 0.000 0.943 25 R CB -0.432 29.874 30.300 0.009 0.000 0.850 25 R HN 0.287 nan 8.270 nan 0.000 0.433 26 A N 0.319 123.152 122.820 0.022 0.000 1.870 26 A HA -0.239 4.081 4.320 0.000 0.000 0.219 26 A C 2.223 179.829 177.584 0.037 0.000 1.224 26 A CA 2.563 54.619 52.037 0.031 0.000 0.650 26 A CB -1.260 17.762 19.000 0.037 0.000 0.836 26 A HN 0.344 nan 8.150 nan 0.000 0.454 27 V N -2.489 117.448 119.914 0.038 0.000 2.867 27 V HA 0.025 4.145 4.120 0.000 0.000 0.260 27 V C 2.383 178.492 176.094 0.026 0.000 1.099 27 V CA 1.774 64.098 62.300 0.039 0.000 1.122 27 V CB -1.658 30.185 31.823 0.033 0.000 0.708 27 V HN 0.623 nan 8.190 nan 0.000 0.490 28 A N 2.208 125.038 122.820 0.017 0.000 1.855 28 A HA 0.028 4.348 4.320 0.000 0.000 0.213 28 A C 2.187 179.784 177.584 0.022 0.000 1.195 28 A CA 1.597 53.640 52.037 0.010 0.000 0.610 28 A CB -0.566 18.435 19.000 0.001 0.000 0.837 28 A HN 0.709 nan 8.150 nan 0.000 0.444 29 I N -1.806 118.780 120.570 0.027 0.000 2.208 29 I HA -0.179 3.991 4.170 0.000 0.000 0.245 29 I C 2.461 178.607 176.117 0.049 0.000 1.097 29 I CA 1.567 62.889 61.300 0.038 0.000 1.363 29 I CB -0.808 37.213 38.000 0.035 0.000 1.051 29 I HN 0.218 nan 8.210 nan 0.000 0.413 30 A N 2.114 124.962 122.820 0.046 0.000 1.841 30 A HA -0.216 4.104 4.320 0.000 0.000 0.216 30 A C 2.322 179.940 177.584 0.056 0.000 1.199 30 A CA 2.160 54.229 52.037 0.053 0.000 0.621 30 A CB -1.188 17.846 19.000 0.056 0.000 0.835 30 A HN 0.525 nan 8.150 nan 0.000 0.445 31 L N -0.528 120.724 121.223 0.048 0.000 2.261 31 L HA -0.116 4.224 4.340 0.000 0.000 0.216 31 L C 2.252 179.167 176.870 0.074 0.000 1.114 31 L CA 2.342 57.212 54.840 0.049 0.000 0.777 31 L CB -0.660 41.415 42.059 0.028 0.000 0.910 31 L HN 0.416 nan 8.230 nan 0.000 0.440 32 R N -0.101 120.445 120.500 0.077 0.000 2.073 32 R HA -0.058 4.282 4.340 0.000 0.000 0.229 32 R C 2.006 178.421 176.300 0.192 0.000 1.120 32 R CA 1.350 57.524 56.100 0.124 0.000 0.967 32 R CB -0.710 29.644 30.300 0.090 0.000 0.862 32 R HN 0.401 nan 8.270 nan 0.000 0.436 33 N N 0.631 119.405 118.700 0.124 0.000 2.272 33 N HA -0.187 4.553 4.740 0.000 0.000 0.185 33 N C 1.581 177.135 175.510 0.074 0.000 1.014 33 N CA 1.020 54.127 53.050 0.096 0.000 0.870 33 N CB -0.193 38.329 38.487 0.060 0.000 0.975 33 N HN 0.161 nan 8.380 nan 0.000 0.433 34 R N -0.181 120.371 120.500 0.087 0.000 2.073 34 R HA -0.144 4.196 4.340 0.000 0.000 0.234 34 R C 2.049 178.393 176.300 0.072 0.000 1.134 34 R CA 1.506 57.637 56.100 0.052 0.000 0.952 34 R CB -0.635 29.702 30.300 0.060 0.000 0.850 34 R HN 0.388 nan 8.270 nan 0.000 0.433 35 W N 1.044 122.329 121.300 -0.025 0.000 2.388 35 W HA -0.118 4.542 4.660 0.000 0.000 0.294 35 W C 1.636 178.143 176.519 -0.021 0.000 1.212 35 W CA 1.413 58.744 57.345 -0.022 0.000 1.271 35 W CB -0.065 29.385 29.460 -0.015 0.000 1.126 35 W HN -0.018 nan 8.180 nan 0.000 0.535 36 R N 0.328 120.749 120.500 -0.131 0.000 2.070 36 R HA -0.140 4.200 4.340 0.000 0.000 0.233 36 R C 1.776 177.866 176.300 -0.350 0.000 1.137 36 R CA 1.578 57.444 56.100 -0.390 0.000 0.945 36 R CB -0.821 29.450 30.300 -0.048 0.000 0.845 36 R HN 0.164 nan 8.270 nan 0.000 0.430 37 R N 1.033 121.417 120.500 -0.193 0.000 2.747 37 R HA 0.005 4.345 4.340 0.000 0.000 0.278 37 R C 0.603 176.774 176.300 -0.216 0.000 1.153 37 R CA 0.250 56.248 56.100 -0.170 0.000 1.206 37 R CB 0.290 30.513 30.300 -0.129 0.000 1.161 37 R HN 0.224 nan 8.270 nan 0.000 0.589 38 M N 0.086 119.579 119.600 -0.178 0.000 2.818 38 M HA -0.278 4.202 4.480 0.000 0.000 0.194 38 M C -0.294 175.875 176.300 -0.218 0.000 0.586 38 M CA 1.866 57.069 55.300 -0.163 0.000 0.664 38 M CB -0.672 31.839 32.600 -0.149 0.000 2.418 38 M HN 0.916 nan 8.290 nan 0.000 0.517 39 Q N -0.624 119.020 119.800 -0.260 0.000 1.921 39 Q HA 0.454 4.794 4.340 0.000 0.000 0.192 39 Q C -0.522 175.346 176.000 -0.221 0.000 0.755 39 Q CA -0.059 55.549 55.803 -0.324 0.000 0.904 39 Q CB 0.649 29.011 28.738 -0.626 0.000 1.222 39 Q HN 0.706 nan 8.270 nan 0.000 0.417 40 L N 0.800 121.923 121.223 -0.166 0.000 2.416 40 L HA 0.479 4.819 4.340 0.000 0.000 0.263 40 L C 0.269 177.097 176.870 -0.071 0.000 1.065 40 L CA -1.097 53.678 54.840 -0.107 0.000 0.798 40 L CB 0.682 42.689 42.059 -0.087 0.000 1.267 40 L HN 0.038 nan 8.230 nan 0.000 0.467 41 Q N 0.502 120.274 119.800 -0.046 0.000 2.261 41 Q HA 0.039 4.379 4.340 0.000 0.000 0.252 41 Q C 0.560 176.552 176.000 -0.013 0.000 0.915 41 Q CA -0.200 55.585 55.803 -0.030 0.000 0.915 41 Q CB 1.651 30.375 28.738 -0.024 0.000 1.204 41 Q HN 0.482 nan 8.270 nan 0.000 0.421 42 E N 3.530 123.724 120.200 -0.010 0.000 2.435 42 E HA -0.259 4.091 4.350 0.000 0.000 0.242 42 E C -1.114 175.500 176.600 0.023 0.000 1.125 42 E CA 2.715 59.116 56.400 0.002 0.000 1.067 42 E CB -0.872 28.819 29.700 -0.015 0.000 0.903 42 E HN 0.529 nan 8.360 nan 0.000 0.466 43 P HA -0.133 nan 4.420 nan 0.000 0.214 43 P C 1.513 178.842 177.300 0.048 0.000 1.163 43 P CA 1.430 64.546 63.100 0.026 0.000 0.883 43 P CB -0.075 31.632 31.700 0.012 0.000 0.788 44 L N -1.630 119.612 121.223 0.031 0.000 2.162 44 L HA 0.041 4.381 4.340 0.000 0.000 0.205 44 L C 2.660 179.554 176.870 0.040 0.000 1.086 44 L CA 0.669 55.527 54.840 0.031 0.000 0.778 44 L CB -0.528 41.533 42.059 0.004 0.000 0.928 44 L HN -0.175 nan 8.230 nan 0.000 0.446 45 R N -0.595 119.923 120.500 0.029 0.000 2.204 45 R HA -0.259 4.081 4.340 0.000 0.000 0.253 45 R C 1.746 178.094 176.300 0.080 0.000 1.172 45 R CA 1.727 57.838 56.100 0.018 0.000 0.994 45 R CB -0.102 30.210 30.300 0.020 0.000 0.874 45 R HN 0.381 nan 8.270 nan 0.000 0.462 46 H N -1.369 117.724 119.070 0.038 0.000 2.874 46 H HA 0.184 4.740 4.556 0.000 0.000 0.264 46 H C 1.256 176.676 175.328 0.155 0.000 1.007 46 H CA 0.083 56.218 56.048 0.145 0.000 1.207 46 H CB 0.757 30.587 29.762 0.113 0.000 1.487 46 H HN 0.082 nan 8.280 nan 0.000 0.505 47 E N 0.008 120.297 120.200 0.148 0.000 2.230 47 E HA -0.009 4.341 4.350 0.000 0.000 0.192 47 E C 0.149 176.790 176.600 0.067 0.000 0.987 47 E CA 0.178 56.631 56.400 0.088 0.000 0.841 47 E CB 0.288 30.024 29.700 0.062 0.000 0.783 47 E HN 0.111 nan 8.360 nan 0.000 0.481 48 V N 2.215 122.172 119.914 0.073 0.000 2.546 48 V HA 0.207 4.327 4.120 0.000 0.000 0.284 48 V C -0.135 176.032 176.094 0.121 0.000 1.050 48 V CA -0.038 62.298 62.300 0.061 0.000 0.981 48 V CB 1.343 33.180 31.823 0.024 0.000 0.990 48 V HN 0.229 nan 8.190 nan 0.000 0.474 49 T N 4.694 119.302 114.554 0.090 0.000 2.887 49 T HA 0.686 5.036 4.350 0.000 0.000 0.288 49 T C -2.688 172.071 174.700 0.099 0.000 1.021 49 T CA -1.977 60.193 62.100 0.116 0.000 1.000 49 T CB 1.458 70.348 68.868 0.036 0.000 1.034 49 T HN 0.571 nan 8.240 nan 0.000 0.467 50 P HA 0.070 nan 4.420 nan 0.000 0.268 50 P C -0.120 177.231 177.300 0.085 0.000 1.189 50 P CA -0.155 63.006 63.100 0.103 0.000 0.771 50 P CB 0.318 32.093 31.700 0.125 0.000 0.822 51 K N 1.993 122.438 120.400 0.075 0.000 3.147 51 K HA 0.185 4.505 4.320 0.000 0.000 0.214 51 K C -0.220 176.424 176.600 0.073 0.000 1.221 51 K CA -0.534 55.791 56.287 0.063 0.000 1.117 51 K CB -0.613 31.916 32.500 0.049 0.000 1.278 51 K HN 0.401 nan 8.250 nan 0.000 0.479 52 N N 1.348 120.109 118.700 0.101 0.000 1.963 52 N HA -0.201 4.539 4.740 0.000 0.000 0.294 52 N C 0.176 175.742 175.510 0.093 0.000 1.202 52 N CA 1.041 54.166 53.050 0.125 0.000 0.830 52 N CB 0.436 39.018 38.487 0.158 0.000 1.044 52 N HN 0.258 nan 8.380 nan 0.000 0.483 53 I N 0.647 121.282 120.570 0.107 0.000 2.569 53 I HA 0.311 4.481 4.170 0.000 0.000 0.296 53 I C -0.439 175.726 176.117 0.081 0.000 1.028 53 I CA -0.952 60.400 61.300 0.085 0.000 1.082 53 I CB 1.916 39.975 38.000 0.098 0.000 1.264 53 I HN 0.260 nan 8.210 nan 0.000 0.429 54 L N 6.632 127.885 121.223 0.050 0.000 2.342 54 L HA 0.581 4.921 4.340 0.000 0.000 0.276 54 L C -0.975 175.920 176.870 0.041 0.000 0.997 54 L CA -0.249 54.615 54.840 0.041 0.000 0.838 54 L CB 1.135 43.190 42.059 -0.006 0.000 1.224 54 L HN 0.519 nan 8.230 nan 0.000 0.416 55 M N 5.940 125.596 119.600 0.093 0.000 2.144 55 M HA 0.414 4.894 4.480 0.000 0.000 0.356 55 M C -0.937 175.425 176.300 0.104 0.000 1.217 55 M CA -0.363 54.997 55.300 0.100 0.000 1.087 55 M CB 1.273 33.971 32.600 0.162 0.000 1.609 55 M HN 0.385 nan 8.290 nan 0.000 0.467 56 I N 2.446 123.046 120.570 0.051 0.000 2.377 56 I HA 0.826 4.996 4.170 0.000 0.000 0.293 56 I C 0.521 176.693 176.117 0.091 0.000 0.987 56 I CA -0.087 61.256 61.300 0.071 0.000 1.185 56 I CB 1.674 39.639 38.000 -0.059 0.000 1.341 56 I HN 0.822 nan 8.210 nan 0.000 0.455 57 G N 5.638 114.517 108.800 0.132 0.000 2.488 57 G HA2 0.653 4.613 3.960 0.000 0.000 0.301 57 G HA3 0.653 4.613 3.960 0.000 0.000 0.301 57 G C -3.324 171.629 174.900 0.088 0.000 1.339 57 G CA -0.806 44.348 45.100 0.091 0.000 0.803 57 G HN 0.289 nan 8.290 nan 0.000 0.482 58 P HA 0.405 nan 4.420 nan 0.000 0.302 58 P C -0.064 177.265 177.300 0.049 0.000 1.307 58 P CA -0.201 62.924 63.100 0.042 0.000 0.754 58 P CB 0.458 32.166 31.700 0.014 0.000 1.298 59 T N -0.334 114.242 114.554 0.037 0.000 2.884 59 T HA 0.388 4.738 4.350 0.000 0.000 0.298 59 T C 0.764 175.493 174.700 0.048 0.000 0.998 59 T CA 0.382 62.507 62.100 0.042 0.000 1.124 59 T CB -0.344 68.541 68.868 0.029 0.000 0.931 59 T HN 0.807 nan 8.240 nan 0.000 0.531 60 G N 1.714 110.545 108.800 0.051 0.000 2.357 60 G HA2 -0.154 3.806 3.960 0.000 0.000 0.282 60 G HA3 -0.154 3.806 3.960 0.000 0.000 0.282 60 G C 0.485 175.425 174.900 0.067 0.000 0.910 60 G CA 0.404 45.532 45.100 0.048 0.000 1.267 60 G HN 1.236 nan 8.290 nan 0.000 0.476 61 V N -1.675 118.276 119.914 0.062 0.000 3.253 61 V HA 0.721 4.841 4.120 0.000 0.000 0.320 61 V C 1.606 177.731 176.094 0.051 0.000 1.442 61 V CA 0.600 62.938 62.300 0.063 0.000 1.097 61 V CB -0.025 31.823 31.823 0.043 0.000 1.008 61 V HN 2.040 nan 8.190 nan 0.000 0.463 62 G N 0.784 109.607 108.800 0.040 0.000 2.380 62 G HA2 -0.232 3.728 3.960 0.000 0.000 0.197 62 G HA3 -0.232 3.728 3.960 0.000 0.000 0.197 62 G C 0.905 175.803 174.900 -0.004 0.000 1.001 62 G CA 0.211 45.319 45.100 0.015 0.000 0.668 62 G HN 0.349 nan 8.290 nan 0.000 0.483 63 K N 0.159 120.587 120.400 0.046 0.000 2.071 63 K HA -0.215 4.105 4.320 0.000 0.000 0.217 63 K C 2.399 178.958 176.600 -0.068 0.000 1.054 63 K CA 2.302 58.647 56.287 0.097 0.000 0.937 63 K CB -0.540 32.102 32.500 0.238 0.000 0.719 63 K HN 0.432 nan 8.250 nan 0.000 0.454 64 T N 1.018 115.463 114.554 -0.182 0.000 2.851 64 T HA -0.066 4.284 4.350 0.000 0.000 0.262 64 T C 1.719 176.173 174.700 -0.410 0.000 1.043 64 T CA 0.775 62.548 62.100 -0.545 0.000 1.140 64 T CB -0.042 68.638 68.868 -0.313 0.000 0.872 64 T HN 0.192 nan 8.240 nan 0.000 0.446 65 E N 1.085 121.148 120.200 -0.229 0.000 2.058 65 E HA -0.092 4.258 4.350 0.000 0.000 0.194 65 E C 2.249 178.702 176.600 -0.245 0.000 0.997 65 E CA 0.976 57.248 56.400 -0.212 0.000 0.801 65 E CB -0.441 29.190 29.700 -0.115 0.000 0.746 65 E HN 0.501 nan 8.360 nan 0.000 0.450 66 I N 1.032 121.496 120.570 -0.178 0.000 2.194 66 I HA -0.332 3.838 4.170 0.000 0.000 0.246 66 I C 2.512 178.507 176.117 -0.205 0.000 1.093 66 I CA 1.419 62.631 61.300 -0.147 0.000 1.355 66 I CB -0.348 37.611 38.000 -0.069 0.000 1.046 66 I HN 0.033 nan 8.210 nan 0.000 0.413 67 A N 0.337 122.994 122.820 -0.271 0.000 1.873 67 A HA -0.205 4.115 4.320 0.000 0.000 0.215 67 A C 2.446 179.663 177.584 -0.612 0.000 1.186 67 A CA 1.490 53.357 52.037 -0.283 0.000 0.616 67 A CB -0.610 18.245 19.000 -0.241 0.000 0.823 67 A HN 0.288 nan 8.150 nan 0.000 0.442 68 R N -0.859 119.156 120.500 -0.808 0.000 2.091 68 R HA -0.138 4.202 4.340 0.000 0.000 0.238 68 R C 2.439 178.341 176.300 -0.664 0.000 1.136 68 R CA 1.368 56.832 56.100 -1.059 0.000 0.959 68 R CB -0.160 29.753 30.300 -0.645 0.000 0.856 68 R HN 0.351 nan 8.270 nan 0.000 0.437 69 R N 0.489 120.714 120.500 -0.458 0.000 2.066 69 R HA -0.138 4.202 4.340 0.000 0.000 0.232 69 R C 2.327 178.451 176.300 -0.293 0.000 1.131 69 R CA 0.939 56.814 56.100 -0.375 0.000 0.955 69 R CB -1.096 28.986 30.300 -0.363 0.000 0.851 69 R HN 0.227 nan 8.270 nan 0.000 0.432 70 L N 1.128 122.203 121.223 -0.247 0.000 1.978 70 L HA -0.255 4.085 4.340 0.000 0.000 0.218 70 L C 2.354 179.136 176.870 -0.146 0.000 1.075 70 L CA 2.485 57.233 54.840 -0.153 0.000 0.767 70 L CB -0.854 41.148 42.059 -0.096 0.000 0.890 70 L HN 0.227 nan 8.230 nan 0.000 0.434 71 A N -0.811 121.886 122.820 -0.205 0.000 1.903 71 A HA -0.343 3.977 4.320 0.000 0.000 0.219 71 A C 2.362 179.872 177.584 -0.123 0.000 1.191 71 A CA 2.438 54.395 52.037 -0.133 0.000 0.638 71 A CB -0.804 18.058 19.000 -0.230 0.000 0.823 71 A HN 0.490 nan 8.150 nan 0.000 0.451 72 K N 0.069 120.350 120.400 -0.197 0.000 2.009 72 K HA -0.135 4.185 4.320 0.000 0.000 0.210 72 K C 1.723 178.260 176.600 -0.106 0.000 1.049 72 K CA 1.854 58.052 56.287 -0.150 0.000 0.929 72 K CB -0.712 31.667 32.500 -0.201 0.000 0.714 72 K HN 0.571 nan 8.250 nan 0.000 0.440 73 L N -2.036 119.116 121.223 -0.118 0.000 2.622 73 L HA 0.284 4.624 4.340 0.000 0.000 0.233 73 L C 1.461 178.298 176.870 -0.054 0.000 1.156 73 L CA 1.541 56.333 54.840 -0.080 0.000 0.866 73 L CB -0.269 41.738 42.059 -0.086 0.000 0.980 73 L HN 0.072 nan 8.230 nan 0.000 0.448 74 A N -0.250 122.540 122.820 -0.049 0.000 2.431 74 A HA 0.205 4.525 4.320 0.000 0.000 0.239 74 A C 0.918 178.495 177.584 -0.013 0.000 1.230 74 A CA 0.178 52.200 52.037 -0.024 0.000 0.928 74 A CB -0.588 18.404 19.000 -0.014 0.000 1.006 74 A HN 0.526 nan 8.150 nan 0.000 0.520 75 N N -0.839 117.848 118.700 -0.021 0.000 2.688 75 N HA -0.160 4.580 4.740 0.000 0.000 0.258 75 N C -0.296 175.217 175.510 0.005 0.000 1.016 75 N CA 0.824 53.868 53.050 -0.009 0.000 0.747 75 N CB -1.234 37.250 38.487 -0.006 0.000 0.895 75 N HN 0.836 nan 8.380 nan 0.000 0.543 76 A N 0.904 123.732 122.820 0.013 0.000 2.374 76 A HA 0.753 5.073 4.320 0.000 0.000 0.317 76 A C -2.584 175.040 177.584 0.068 0.000 1.094 76 A CA -1.552 50.506 52.037 0.035 0.000 0.765 76 A CB 1.291 20.316 19.000 0.042 0.000 1.268 76 A HN 0.234 nan 8.150 nan 0.000 0.438 77 P HA 0.272 nan 4.420 nan 0.000 0.265 77 P C -1.103 176.267 177.300 0.116 0.000 1.222 77 P CA 0.628 63.766 63.100 0.063 0.000 0.767 77 P CB -0.086 31.625 31.700 0.019 0.000 0.801 78 F N 5.725 125.665 119.950 -0.017 0.000 2.575 78 F HA 0.786 5.313 4.527 0.000 0.000 0.330 78 F C -0.958 174.849 175.800 0.012 0.000 1.056 78 F CA -1.207 56.788 58.000 -0.010 0.000 0.964 78 F CB 1.332 40.321 39.000 -0.018 0.000 1.258 78 F HN 0.162 nan 8.300 nan 0.000 0.484 79 I N 3.551 123.475 120.570 -1.077 0.000 2.741 79 I HA 0.312 4.482 4.170 0.000 0.000 0.288 79 I C -2.034 173.646 176.117 -0.729 0.000 1.482 79 I CA -0.523 60.414 61.300 -0.605 0.000 1.050 79 I CB 1.801 39.661 38.000 -0.233 0.000 1.388 79 I HN 0.668 nan 8.210 nan 0.000 0.428 80 K N 6.793 127.017 120.400 -0.293 0.000 2.203 80 K HA 0.926 5.246 4.320 0.000 0.000 0.251 80 K C -1.577 175.057 176.600 0.057 0.000 0.944 80 K CA -0.632 55.656 56.287 0.001 0.000 0.829 80 K CB 1.915 34.574 32.500 0.265 0.000 1.125 80 K HN 0.735 nan 8.250 nan 0.000 0.430 81 V N -0.262 119.709 119.914 0.094 0.000 2.932 81 V HA 0.443 4.563 4.120 0.000 0.000 0.307 81 V C -0.978 175.167 176.094 0.084 0.000 1.147 81 V CA -1.056 61.300 62.300 0.093 0.000 0.951 81 V CB 1.592 33.520 31.823 0.174 0.000 1.031 81 V HN 0.908 nan 8.190 nan 0.000 0.426 82 E N 2.505 122.722 120.200 0.028 0.000 2.373 82 E HA 0.627 4.977 4.350 0.000 0.000 0.267 82 E C 1.119 177.755 176.600 0.061 0.000 1.032 82 E CA 0.664 57.070 56.400 0.010 0.000 0.889 82 E CB 1.801 31.476 29.700 -0.042 0.000 0.984 82 E HN 1.018 nan 8.360 nan 0.000 0.425 83 A N 2.671 125.530 122.820 0.066 0.000 1.929 83 A HA -0.136 4.184 4.320 0.000 0.000 0.216 83 A C 1.936 179.621 177.584 0.169 0.000 1.176 83 A CA 1.748 53.870 52.037 0.140 0.000 0.628 83 A CB -0.798 18.223 19.000 0.035 0.000 0.816 83 A HN 0.754 nan 8.150 nan 0.000 0.444 84 T N -1.801 112.776 114.554 0.038 0.000 3.072 84 T HA -0.040 4.310 4.350 0.000 0.000 0.266 84 T C 1.610 176.260 174.700 -0.083 0.000 1.127 84 T CA 1.215 63.315 62.100 -0.001 0.000 1.107 84 T CB -0.256 68.593 68.868 -0.032 0.000 0.910 84 T HN 0.536 nan 8.240 nan 0.000 0.513 85 K N 0.823 121.086 120.400 -0.228 0.000 2.286 85 K HA -0.085 4.235 4.320 0.000 0.000 0.203 85 K C 0.090 176.291 176.600 -0.665 0.000 1.045 85 K CA 1.035 57.000 56.287 -0.536 0.000 0.935 85 K CB -0.282 31.698 32.500 -0.867 0.000 0.737 85 K HN 0.530 nan 8.250 nan 0.000 0.460 86 F N 0.603 120.540 119.950 -0.022 0.000 2.850 86 F HA 0.209 4.736 4.527 0.000 0.000 0.306 86 F C 0.409 176.195 175.800 -0.024 0.000 1.162 86 F CA -0.658 57.329 58.000 -0.022 0.000 1.327 86 F CB 0.305 39.290 39.000 -0.024 0.000 0.953 86 F HN -0.237 nan 8.300 nan 0.000 0.507 96 V N 3.573 123.459 119.914 -0.046 0.000 2.469 96 V HA -0.211 3.909 4.120 0.000 0.000 0.251 96 V C 1.172 177.175 176.094 -0.151 0.000 1.064 96 V CA 2.366 64.423 62.300 -0.404 0.000 1.066 96 V CB -0.135 31.342 31.823 -0.576 0.000 0.667 96 V HN 0.686 nan 8.190 nan 0.000 0.461 97 D N -0.171 120.195 120.400 -0.056 0.000 2.311 97 D HA -0.132 4.508 4.640 0.000 0.000 0.212 97 D C 2.348 178.665 176.300 0.028 0.000 0.972 97 D CA 1.475 55.466 54.000 -0.016 0.000 0.887 97 D CB -0.148 40.650 40.800 -0.003 0.000 0.915 97 D HN 0.660 nan 8.370 nan 0.000 0.497 98 S N 0.692 116.433 115.700 0.069 0.000 2.370 98 S HA -0.199 4.271 4.470 0.000 0.000 0.226 98 S C 2.210 176.867 174.600 0.094 0.000 1.033 98 S CA 0.664 58.922 58.200 0.097 0.000 1.011 98 S CB -0.689 62.601 63.200 0.150 0.000 0.852 98 S HN 0.284 nan 8.310 nan 0.000 0.457 99 I N 1.551 122.187 120.570 0.111 0.000 2.145 99 I HA -0.219 3.951 4.170 0.000 0.000 0.244 99 I C 2.266 178.416 176.117 0.055 0.000 1.075 99 I CA 1.511 62.868 61.300 0.096 0.000 1.332 99 I CB -0.504 37.551 38.000 0.092 0.000 1.033 99 I HN 0.335 nan 8.210 nan 0.000 0.410 100 I N 0.118 120.719 120.570 0.052 0.000 2.439 100 I HA -0.197 3.973 4.170 0.000 0.000 0.251 100 I C 2.569 178.712 176.117 0.044 0.000 1.139 100 I CA 1.317 62.643 61.300 0.043 0.000 1.438 100 I CB -1.414 36.616 38.000 0.049 0.000 1.085 100 I HN 0.263 nan 8.210 nan 0.000 0.427 101 R N 1.152 121.683 120.500 0.051 0.000 2.070 101 R HA -0.178 4.162 4.340 0.000 0.000 0.232 101 R C 2.014 178.352 176.300 0.064 0.000 1.138 101 R CA 1.931 58.067 56.100 0.059 0.000 0.936 101 R CB -0.087 30.244 30.300 0.052 0.000 0.839 101 R HN 0.239 nan 8.270 nan 0.000 0.429 102 D N 0.631 121.065 120.400 0.056 0.000 2.133 102 D HA -0.211 4.429 4.640 0.000 0.000 0.195 102 D C 1.840 178.161 176.300 0.035 0.000 0.997 102 D CA 1.025 55.054 54.000 0.048 0.000 0.840 102 D CB -0.362 40.464 40.800 0.042 0.000 0.947 102 D HN 0.130 nan 8.370 nan 0.000 0.452 103 L N 0.981 122.214 121.223 0.017 0.000 1.971 103 L HA -0.208 4.132 4.340 0.000 0.000 0.215 103 L C 2.257 179.134 176.870 0.011 0.000 1.072 103 L CA 2.026 56.863 54.840 -0.005 0.000 0.758 103 L CB -1.188 40.854 42.059 -0.029 0.000 0.889 103 L HN -0.006 nan 8.230 nan 0.000 0.433 104 T N -0.767 113.805 114.554 0.031 0.000 2.699 104 T HA -0.227 4.123 4.350 0.000 0.000 0.268 104 T C 1.576 176.290 174.700 0.024 0.000 1.036 104 T CA 1.605 63.726 62.100 0.035 0.000 1.147 104 T CB -0.504 68.419 68.868 0.093 0.000 0.862 104 T HN 0.395 nan 8.240 nan 0.000 0.446 105 D N 0.371 120.823 120.400 0.087 0.000 2.123 105 D HA -0.077 4.563 4.640 0.000 0.000 0.196 105 D C 2.336 178.653 176.300 0.029 0.000 0.992 105 D CA 1.104 55.166 54.000 0.103 0.000 0.833 105 D CB -0.338 40.530 40.800 0.115 0.000 0.954 105 D HN 0.295 nan 8.370 nan 0.000 0.455 106 S N -0.916 114.797 115.700 0.022 0.000 2.387 106 S HA -0.052 4.418 4.470 0.000 0.000 0.226 106 S C 2.022 176.619 174.600 -0.005 0.000 1.026 106 S CA 1.219 59.429 58.200 0.017 0.000 0.972 106 S CB -0.260 62.957 63.200 0.029 0.000 0.814 106 S HN 0.271 nan 8.310 nan 0.000 0.477 107 A N 1.919 124.727 122.820 -0.021 0.000 1.978 107 A HA -0.062 4.258 4.320 0.000 0.000 0.220 107 A C 2.193 179.734 177.584 -0.071 0.000 1.170 107 A CA 1.563 53.579 52.037 -0.036 0.000 0.636 107 A CB -0.619 18.357 19.000 -0.040 0.000 0.810 107 A HN 0.515 nan 8.150 nan 0.000 0.448 108 M N -0.133 119.392 119.600 -0.125 0.000 2.126 108 M HA -0.179 4.301 4.480 0.000 0.000 0.259 108 M C 2.111 178.367 176.300 -0.073 0.000 1.073 108 M CA 2.278 57.476 55.300 -0.170 0.000 1.103 108 M CB -1.185 31.266 32.600 -0.247 0.000 1.284 108 M HN 0.583 nan 8.290 nan 0.000 0.420 109 K N -0.190 120.188 120.400 -0.036 0.000 2.071 109 K HA -0.275 4.045 4.320 0.000 0.000 0.217 109 K C 2.011 178.604 176.600 -0.011 0.000 1.054 109 K CA 2.067 58.347 56.287 -0.010 0.000 0.937 109 K CB -0.480 32.024 32.500 0.006 0.000 0.719 109 K HN 0.137 nan 8.250 nan 0.000 0.454 110 L N 0.838 122.055 121.223 -0.011 0.000 1.955 110 L HA -0.196 4.144 4.340 0.000 0.000 0.213 110 L C 2.355 179.217 176.870 -0.013 0.000 1.072 110 L CA 1.570 56.406 54.840 -0.007 0.000 0.755 110 L CB -0.739 41.319 42.059 -0.002 0.000 0.888 110 L HN 0.101 nan 8.230 nan 0.000 0.432 111 V N -0.376 119.523 119.914 -0.025 0.000 2.469 111 V HA -0.289 3.831 4.120 0.000 0.000 0.251 111 V C 2.671 178.752 176.094 -0.021 0.000 1.064 111 V CA 1.960 64.245 62.300 -0.025 0.000 1.066 111 V CB -0.816 30.984 31.823 -0.038 0.000 0.667 111 V HN 0.463 nan 8.190 nan 0.000 0.461 112 R N 0.117 120.602 120.500 -0.025 0.000 2.065 112 R HA -0.178 4.162 4.340 0.000 0.000 0.224 112 R C 2.531 178.827 176.300 -0.006 0.000 1.161 112 R CA 1.758 57.850 56.100 -0.015 0.000 0.923 112 R CB -0.573 29.720 30.300 -0.013 0.000 0.822 112 R HN 0.545 nan 8.270 nan 0.000 0.437 113 Q N 0.548 120.346 119.800 -0.003 0.000 2.344 113 Q HA -0.265 4.075 4.340 0.000 0.000 0.212 113 Q C 1.604 177.605 176.000 0.000 0.000 0.991 113 Q CA 1.744 57.547 55.803 0.001 0.000 0.897 113 Q CB -0.031 28.708 28.738 0.002 0.000 0.915 113 Q HN 0.538 nan 8.270 nan 0.000 0.438 114 Q N -0.565 119.234 119.800 -0.002 0.000 2.435 114 Q HA -0.051 4.289 4.340 0.000 0.000 0.207 114 Q C 0.645 176.645 176.000 0.000 0.000 0.956 114 Q CA 0.720 56.523 55.803 -0.001 0.000 0.917 114 Q CB 0.389 29.126 28.738 -0.002 0.000 0.997 114 Q HN 0.461 nan 8.270 nan 0.000 0.497 115 E N -0.663 119.537 120.200 0.000 0.000 2.601 115 E HA 0.116 4.466 4.350 0.000 0.000 0.219 115 E C 0.963 177.565 176.600 0.003 0.000 0.964 115 E CA -0.118 56.283 56.400 0.002 0.000 1.050 115 E CB 0.683 30.384 29.700 0.001 0.000 1.068 115 E HN 0.229 nan 8.360 nan 0.000 0.496 116 I N 0.014 120.586 120.570 0.003 0.000 3.783 116 I HA 0.059 4.229 4.170 0.000 0.000 0.310 116 I C 1.355 177.474 176.117 0.004 0.000 1.274 116 I CA 0.359 61.662 61.300 0.004 0.000 1.294 116 I CB 0.391 38.394 38.000 0.005 0.000 1.051 116 I HN 0.048 nan 8.210 nan 0.000 0.435 117 A N -0.572 122.251 122.820 0.004 0.000 1.803 117 A HA 0.131 4.451 4.320 0.000 0.000 0.202 117 A C 1.821 179.407 177.584 0.004 0.000 1.802 117 A CA -0.212 51.827 52.037 0.004 0.000 1.096 117 A CB -0.240 18.763 19.000 0.004 0.000 1.046 117 A HN -0.042 nan 8.150 nan 0.000 0.568 118 K N 0.720 121.122 120.400 0.003 0.000 2.281 118 K HA -0.037 4.283 4.320 0.000 0.000 0.203 118 K C 0.407 177.009 176.600 0.004 0.000 1.046 118 K CA 1.108 57.397 56.287 0.003 0.000 0.938 118 K CB -0.130 32.372 32.500 0.003 0.000 0.737 118 K HN 0.466 nan 8.250 nan 0.000 0.458 119 N N 0.236 118.938 118.700 0.004 0.000 2.159 119 N HA -0.017 4.723 4.740 0.000 0.000 0.217 119 N C -0.101 175.411 175.510 0.004 0.000 1.223 119 N CA -0.096 52.956 53.050 0.004 0.000 0.896 119 N CB 0.819 39.308 38.487 0.004 0.000 1.064 119 N HN 0.226 nan 8.380 nan 0.000 0.518 228 D N 1.677 122.080 120.400 0.005 0.000 2.309 228 D HA -0.177 4.463 4.640 0.000 0.000 0.212 228 D C 1.492 177.795 176.300 0.006 0.000 0.968 228 D CA 1.286 55.289 54.000 0.006 0.000 0.882 228 D CB -0.071 40.732 40.800 0.006 0.000 0.918 228 D HN 0.496 nan 8.370 nan 0.000 0.503 229 D N 0.563 120.966 120.400 0.006 0.000 2.355 229 D HA -0.107 4.533 4.640 0.000 0.000 0.218 229 D C 0.095 176.398 176.300 0.006 0.000 1.004 229 D CA 0.131 54.134 54.000 0.006 0.000 0.880 229 D CB 0.327 41.130 40.800 0.005 0.000 0.911 229 D HN 0.058 nan 8.370 nan 0.000 0.528 230 E N 0.718 120.921 120.200 0.005 0.000 2.180 230 E HA 0.418 4.768 4.350 0.000 0.000 0.283 230 E C -1.183 175.421 176.600 0.006 0.000 1.061 230 E CA -0.228 56.175 56.400 0.005 0.000 0.861 230 E CB 0.343 30.046 29.700 0.005 0.000 1.056 230 E HN 0.179 nan 8.360 nan 0.000 0.407 231 A N 3.342 126.166 122.820 0.006 0.000 2.111 231 A HA 0.473 4.793 4.320 0.000 0.000 0.597 231 A C -0.197 177.391 177.584 0.008 0.000 0.142 231 A CA 0.020 52.061 52.037 0.007 0.000 0.240 231 A CB -1.362 17.642 19.000 0.007 0.000 3.430 231 A HN 1.077 nan 8.150 nan 0.000 0.505 232 A N 2.088 124.913 122.820 0.008 0.000 1.703 232 A HA 0.542 4.862 4.320 0.000 0.000 0.152 232 A C 1.196 178.785 177.584 0.009 0.000 1.447 232 A CA 0.884 52.926 52.037 0.009 0.000 1.675 232 A CB -0.181 18.824 19.000 0.008 0.000 1.582 232 A HN 1.114 nan 8.150 nan 0.000 0.983 233 K N 1.059 121.464 120.400 0.008 0.000 2.458 233 K HA 0.230 4.550 4.320 0.000 0.000 0.194 233 K C 1.004 177.608 176.600 0.008 0.000 1.024 233 K CA 0.639 56.931 56.287 0.008 0.000 1.108 233 K CB -0.312 32.193 32.500 0.007 0.000 0.846 233 K HN 0.596 nan 8.250 nan 0.000 0.518 234 L N -2.492 118.735 121.223 0.007 0.000 2.607 234 L HA 0.282 4.622 4.340 0.000 0.000 0.228 234 L C 1.264 178.138 176.870 0.007 0.000 1.123 234 L CA 0.059 54.903 54.840 0.007 0.000 0.890 234 L CB 0.023 42.086 42.059 0.006 0.000 1.103 234 L HN -0.017 nan 8.230 nan 0.000 0.468 235 I N 0.129 120.704 120.570 0.008 0.000 2.726 235 I HA 0.072 4.242 4.170 0.000 0.000 0.243 235 I C 0.394 176.517 176.117 0.010 0.000 1.082 235 I CA 0.332 61.637 61.300 0.009 0.000 1.447 235 I CB 0.191 38.197 38.000 0.010 0.000 1.250 235 I HN 0.484 nan 8.210 nan 0.000 0.453 236 N N 0.548 119.255 118.700 0.011 0.000 2.890 236 N HA -0.084 4.656 4.740 0.000 0.000 0.257 236 N C -2.228 173.291 175.510 0.016 0.000 1.111 236 N CA -0.053 53.004 53.050 0.013 0.000 0.669 236 N CB -1.018 37.476 38.487 0.011 0.000 0.950 236 N HN 0.012 nan 8.380 nan 0.000 0.568 237 P HA -0.109 nan 4.420 nan 0.000 0.261 237 P C 0.576 177.897 177.300 0.034 0.000 1.277 237 P CA 0.999 64.116 63.100 0.029 0.000 0.748 237 P CB 0.065 31.784 31.700 0.031 0.000 1.062 238 E N -0.710 119.506 120.200 0.027 0.000 2.413 238 E HA -0.052 4.298 4.350 0.000 0.000 0.203 238 E C 1.613 178.228 176.600 0.026 0.000 0.957 238 E CA 0.061 56.478 56.400 0.028 0.000 0.950 238 E CB 0.320 30.033 29.700 0.021 0.000 0.957 238 E HN 0.233 nan 8.360 nan 0.000 0.497 239 E N 0.341 120.553 120.200 0.020 0.000 2.079 239 E HA -0.096 4.254 4.350 0.000 0.000 0.191 239 E C 2.118 178.724 176.600 0.010 0.000 0.961 239 E CA 0.099 56.507 56.400 0.014 0.000 0.823 239 E CB 0.024 29.730 29.700 0.011 0.000 0.789 239 E HN 0.144 nan 8.360 nan 0.000 0.459 240 L N 2.109 123.336 121.223 0.007 0.000 1.987 240 L HA -0.314 4.026 4.340 0.000 0.000 0.230 240 L C 2.424 179.282 176.870 -0.020 0.000 1.089 240 L CA 2.380 57.216 54.840 -0.007 0.000 0.802 240 L CB -0.520 41.536 42.059 -0.006 0.000 0.905 240 L HN 0.100 nan 8.230 nan 0.000 0.441 241 K N -1.399 118.996 120.400 -0.009 0.000 2.030 241 K HA -0.371 3.949 4.320 0.000 0.000 0.222 241 K C 2.087 178.684 176.600 -0.005 0.000 1.056 241 K CA 2.292 58.569 56.287 -0.016 0.000 0.957 241 K CB -0.464 32.096 32.500 0.101 0.000 0.727 241 K HN 0.359 nan 8.250 nan 0.000 0.452 242 Q N 1.362 121.174 119.800 0.020 0.000 2.082 242 Q HA -0.259 4.081 4.340 0.000 0.000 0.211 242 Q C 1.908 177.913 176.000 0.008 0.000 1.002 242 Q CA 2.289 58.104 55.803 0.020 0.000 0.868 242 Q CB -0.187 28.563 28.738 0.020 0.000 0.931 242 Q HN 0.231 nan 8.270 nan 0.000 0.414 243 K N -1.161 119.238 120.400 -0.001 0.000 2.097 243 K HA -0.122 4.198 4.320 0.000 0.000 0.206 243 K C 1.872 178.462 176.600 -0.017 0.000 1.049 243 K CA 1.188 57.472 56.287 -0.005 0.000 0.933 243 K CB -0.332 32.164 32.500 -0.006 0.000 0.717 243 K HN 0.340 nan 8.250 nan 0.000 0.442 244 A N 0.916 123.711 122.820 -0.042 0.000 2.015 244 A HA -0.084 4.236 4.320 0.000 0.000 0.219 244 A C 1.957 179.513 177.584 -0.047 0.000 1.163 244 A CA 1.037 53.032 52.037 -0.071 0.000 0.646 244 A CB -0.383 18.519 19.000 -0.163 0.000 0.806 244 A HN 0.284 nan 8.150 nan 0.000 0.448 245 I N -0.265 120.293 120.570 -0.020 0.000 2.163 245 I HA -0.208 3.962 4.170 0.000 0.000 0.240 245 I C 1.955 178.082 176.117 0.017 0.000 1.081 245 I CA 1.390 62.696 61.300 0.010 0.000 1.353 245 I CB -0.580 37.439 38.000 0.032 0.000 1.054 245 I HN 0.203 nan 8.210 nan 0.000 0.407 246 D N 1.402 121.813 120.400 0.018 0.000 2.133 246 D HA -0.246 4.394 4.640 0.000 0.000 0.192 246 D C 2.202 178.513 176.300 0.017 0.000 1.001 246 D CA 1.808 55.823 54.000 0.025 0.000 0.844 246 D CB -0.431 40.381 40.800 0.020 0.000 0.944 246 D HN 0.375 nan 8.370 nan 0.000 0.447 247 A N 0.575 123.398 122.820 0.005 0.000 1.881 247 A HA -0.259 4.061 4.320 0.000 0.000 0.219 247 A C 2.606 180.192 177.584 0.004 0.000 1.215 247 A CA 2.450 54.488 52.037 0.002 0.000 0.648 247 A CB -1.065 17.929 19.000 -0.010 0.000 0.832 247 A HN 0.176 nan 8.150 nan 0.000 0.455 248 V N -0.172 119.743 119.914 0.002 0.000 2.223 248 V HA -0.280 3.840 4.120 0.000 0.000 0.244 248 V C 2.436 178.536 176.094 0.011 0.000 1.045 248 V CA 2.312 64.613 62.300 0.001 0.000 1.000 248 V CB -1.056 30.769 31.823 0.004 0.000 0.635 248 V HN 0.653 nan 8.190 nan 0.000 0.445 249 E N -0.445 119.774 120.200 0.031 0.000 2.147 249 E HA -0.290 4.060 4.350 0.000 0.000 0.199 249 E C 2.346 178.987 176.600 0.068 0.000 1.005 249 E CA 1.540 57.976 56.400 0.059 0.000 0.810 249 E CB -0.106 29.641 29.700 0.079 0.000 0.736 249 E HN 0.560 nan 8.360 nan 0.000 0.460 250 Q N -0.211 119.611 119.800 0.037 0.000 2.134 250 Q HA 0.022 4.362 4.340 0.000 0.000 0.195 250 Q C 0.627 176.626 176.000 -0.001 0.000 0.958 250 Q CA 0.780 56.589 55.803 0.010 0.000 0.840 250 Q CB 0.268 29.009 28.738 0.003 0.000 0.918 250 Q HN 0.316 nan 8.270 nan 0.000 0.467 251 N N 0.436 119.139 118.700 0.005 0.000 2.679 251 N HA 0.273 5.013 4.740 0.000 0.000 0.302 251 N C -0.352 175.160 175.510 0.003 0.000 1.941 251 N CA -0.023 53.031 53.050 0.007 0.000 0.875 251 N CB 1.108 39.605 38.487 0.016 0.000 1.278 251 N HN -0.044 nan 8.380 nan 0.000 0.490 252 G N 0.660 109.447 108.800 -0.022 0.000 2.367 252 G HA2 0.571 4.531 3.960 0.000 0.000 0.314 252 G HA3 0.571 4.531 3.960 0.000 0.000 0.314 252 G C -0.212 174.638 174.900 -0.083 0.000 1.130 252 G CA -0.390 44.681 45.100 -0.049 0.000 0.864 252 G HN 0.231 nan 8.290 nan 0.000 0.486 253 I N 1.975 122.527 120.570 -0.030 0.000 2.406 253 I HA 0.359 4.529 4.170 0.000 0.000 0.290 253 I C -0.478 175.556 176.117 -0.139 0.000 0.999 253 I CA -0.959 60.344 61.300 0.006 0.000 1.124 253 I CB 1.371 39.545 38.000 0.289 0.000 1.289 253 I HN 0.046 nan 8.210 nan 0.000 0.441 254 V N 6.615 126.375 119.914 -0.256 0.000 2.495 254 V HA 0.381 4.501 4.120 0.000 0.000 0.298 254 V C -0.857 175.219 176.094 -0.031 0.000 1.031 254 V CA -0.641 61.492 62.300 -0.277 0.000 0.871 254 V CB 2.379 33.982 31.823 -0.367 0.000 0.988 254 V HN 0.528 nan 8.190 nan 0.000 0.432 255 F N 6.386 126.202 119.950 -0.222 0.000 2.325 255 F HA 0.596 5.123 4.527 0.000 0.000 0.369 255 F C -0.092 175.737 175.800 0.048 0.000 1.095 255 F CA -0.684 57.325 58.000 0.015 0.000 1.082 255 F CB 0.749 39.851 39.000 0.169 0.000 1.289 255 F HN 0.357 nan 8.300 nan 0.000 0.462 256 I N 5.600 125.942 120.570 -0.379 0.000 2.308 256 I HA 0.104 4.274 4.170 0.000 0.000 0.293 256 I C -0.002 175.838 176.117 -0.462 0.000 1.078 256 I CA -0.232 60.914 61.300 -0.257 0.000 1.292 256 I CB 0.264 38.209 38.000 -0.093 0.000 1.423 256 I HN 0.492 nan 8.210 nan 0.000 0.493 257 D N 5.322 125.546 120.400 -0.293 0.000 2.329 257 D HA 0.063 4.703 4.640 0.000 0.000 0.246 257 D C 0.285 176.536 176.300 -0.083 0.000 1.111 257 D CA 0.018 53.910 54.000 -0.181 0.000 0.941 257 D CB 0.726 41.576 40.800 0.084 0.000 1.169 257 D HN 0.449 nan 8.370 nan 0.000 0.441 258 E N 0.753 120.923 120.200 -0.050 0.000 2.103 258 E HA -0.265 4.085 4.350 0.000 0.000 0.186 258 E C 0.902 177.438 176.600 -0.106 0.000 1.392 258 E CA -0.102 56.255 56.400 -0.072 0.000 0.691 258 E CB -0.885 28.785 29.700 -0.049 0.000 1.068 258 E HN 0.452 nan 8.360 nan 0.000 0.328 259 I N 0.838 121.343 120.570 -0.108 0.000 2.676 259 I HA -0.213 3.957 4.170 0.000 0.000 0.259 259 I C 2.070 178.072 176.117 -0.191 0.000 1.194 259 I CA 1.482 62.727 61.300 -0.092 0.000 1.473 259 I CB 0.057 38.042 38.000 -0.026 0.000 1.096 259 I HN 0.324 nan 8.210 nan 0.000 0.443 260 D N 0.422 120.571 120.400 -0.418 0.000 2.351 260 D HA -0.225 4.415 4.640 0.000 0.000 0.216 260 D C 1.555 177.612 176.300 -0.404 0.000 0.968 260 D CA 0.852 54.366 54.000 -0.810 0.000 0.899 260 D CB -0.286 39.595 40.800 -1.531 0.000 0.907 260 D HN 0.287 nan 8.370 nan 0.000 0.514 261 K N 0.702 120.957 120.400 -0.241 0.000 2.243 261 K HA 0.073 4.393 4.320 0.000 0.000 0.201 261 K C 1.886 178.427 176.600 -0.098 0.000 1.051 261 K CA 0.269 56.469 56.287 -0.146 0.000 0.970 261 K CB 0.165 32.606 32.500 -0.099 0.000 0.755 261 K HN 0.492 nan 8.250 nan 0.000 0.465 262 I N -1.861 118.658 120.570 -0.085 0.000 3.837 262 I HA 0.181 4.351 4.170 0.000 0.000 0.332 262 I C 0.319 176.406 176.117 -0.049 0.000 1.484 262 I CA -0.548 60.724 61.300 -0.047 0.000 1.223 262 I CB -0.248 37.741 38.000 -0.019 0.000 1.257 262 I HN -0.199 nan 8.210 nan 0.000 0.421 263 C N 1.199 120.458 119.300 -0.070 0.000 2.484 263 C HA 0.550 5.010 4.460 0.000 0.000 0.409 263 C C 0.592 175.562 174.990 -0.033 0.000 1.434 263 C CA -0.282 58.709 59.018 -0.045 0.000 1.913 263 C CB 1.541 29.241 27.740 -0.066 0.000 2.028 263 C HN 0.494 nan 8.230 nan 0.000 0.516 264 K N 0.849 121.240 120.400 -0.015 0.000 2.106 264 K HA 0.727 5.047 4.320 0.000 0.000 0.246 264 K C -0.763 175.830 176.600 -0.012 0.000 0.987 264 K CA -0.265 56.015 56.287 -0.012 0.000 0.904 264 K CB 0.875 33.373 32.500 -0.003 0.000 1.071 264 K HN 0.770 nan 8.250 nan 0.000 0.453 271 A N -0.293 122.523 122.820 -0.008 0.000 3.721 271 A HA -0.230 4.090 4.320 0.000 0.000 0.270 271 A C 1.523 179.101 177.584 -0.010 0.000 1.036 271 A CA 2.480 54.512 52.037 -0.009 0.000 1.102 271 A CB -1.667 17.327 19.000 -0.010 0.000 1.100 271 A HN 1.173 nan 8.150 nan 0.000 0.887 272 D N -0.139 120.255 120.400 -0.010 0.000 2.277 272 D HA 0.022 4.662 4.640 0.000 0.000 0.209 272 D C 1.873 178.166 176.300 -0.011 0.000 0.970 272 D CA 1.647 55.640 54.000 -0.012 0.000 0.874 272 D CB -0.071 40.722 40.800 -0.012 0.000 0.982 272 D HN 0.942 nan 8.370 nan 0.000 0.504 273 V N -0.677 119.231 119.914 -0.010 0.000 3.078 273 V HA -0.032 4.088 4.120 0.000 0.000 0.265 273 V C 2.089 178.178 176.094 -0.008 0.000 1.122 273 V CA 1.201 63.495 62.300 -0.010 0.000 1.141 273 V CB -0.552 31.266 31.823 -0.009 0.000 0.735 273 V HN -0.014 nan 8.190 nan 0.000 0.498 274 S N 0.485 116.181 115.700 -0.006 0.000 2.406 274 S HA 0.024 4.494 4.470 0.000 0.000 0.228 274 S C 2.071 176.672 174.600 0.001 0.000 1.020 274 S CA 1.429 59.629 58.200 -0.001 0.000 0.965 274 S CB -0.184 63.016 63.200 -0.001 0.000 0.798 274 S HN 0.682 nan 8.310 nan 0.000 0.488 275 R N 1.062 121.560 120.500 -0.004 0.000 2.087 275 R HA 0.154 4.494 4.340 0.000 0.000 0.216 275 R C 2.026 178.319 176.300 -0.011 0.000 1.114 275 R CA 0.633 56.730 56.100 -0.005 0.000 1.002 275 R CB -0.187 30.105 30.300 -0.014 0.000 0.903 275 R HN 0.357 nan 8.270 nan 0.000 0.445 276 E N 0.588 120.780 120.200 -0.014 0.000 2.533 276 E HA -0.096 4.254 4.350 0.000 0.000 0.203 276 E C 1.223 177.810 176.600 -0.021 0.000 1.101 276 E CA 0.579 56.968 56.400 -0.017 0.000 0.894 276 E CB 0.052 29.744 29.700 -0.015 0.000 0.843 276 E HN 0.430 nan 8.360 nan 0.000 0.552 277 G N -0.458 108.331 108.800 -0.018 0.000 2.556 277 G HA2 -0.107 3.853 3.960 0.000 0.000 0.209 277 G HA3 -0.107 3.853 3.960 0.000 0.000 0.209 277 G C 1.451 176.332 174.900 -0.032 0.000 1.159 277 G CA 0.242 45.329 45.100 -0.022 0.000 0.828 277 G HN 0.216 nan 8.290 nan 0.000 0.553 278 V N 1.248 121.150 119.914 -0.020 0.000 2.546 278 V HA -0.293 3.827 4.120 0.000 0.000 0.254 278 V C 2.816 178.862 176.094 -0.081 0.000 1.076 278 V CA 2.103 64.381 62.300 -0.036 0.000 1.087 278 V CB -0.643 31.191 31.823 0.019 0.000 0.674 278 V HN 0.415 nan 8.190 nan 0.000 0.470 279 Q N -0.364 119.399 119.800 -0.063 0.000 2.016 279 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 279 Q C 2.561 178.505 176.000 -0.094 0.000 0.978 279 Q CA 1.200 56.956 55.803 -0.078 0.000 0.833 279 Q CB -0.261 28.445 28.738 -0.054 0.000 0.895 279 Q HN 0.541 nan 8.270 nan 0.000 0.427 280 R N 0.974 121.430 120.500 -0.074 0.000 2.159 280 R HA -0.118 4.222 4.340 0.000 0.000 0.237 280 R C 1.456 177.700 176.300 -0.094 0.000 1.131 280 R CA 1.074 57.129 56.100 -0.074 0.000 0.982 280 R CB -0.299 29.969 30.300 -0.054 0.000 0.868 280 R HN 0.429 nan 8.270 nan 0.000 0.453 281 D N 0.580 120.916 120.400 -0.108 0.000 2.183 281 D HA -0.053 4.587 4.640 0.000 0.000 0.203 281 D C 1.960 178.148 176.300 -0.187 0.000 0.969 281 D CA 0.758 54.676 54.000 -0.136 0.000 0.842 281 D CB 0.162 40.875 40.800 -0.145 0.000 0.957 281 D HN 0.209 nan 8.370 nan 0.000 0.484 282 L N 0.530 121.629 121.223 -0.208 0.000 2.270 282 L HA -0.008 4.332 4.340 0.000 0.000 0.210 282 L C 2.478 179.200 176.870 -0.248 0.000 1.104 282 L CA 0.038 54.725 54.840 -0.256 0.000 0.804 282 L CB -0.139 41.758 42.059 -0.271 0.000 0.937 282 L HN 0.004 nan 8.230 nan 0.000 0.450 283 L N 0.432 121.540 121.223 -0.191 0.000 1.997 283 L HA -0.275 4.065 4.340 0.000 0.000 0.227 283 L C -0.121 176.648 176.870 -0.169 0.000 1.087 283 L CA 2.171 56.909 54.840 -0.171 0.000 0.797 283 L CB -1.869 40.119 42.059 -0.118 0.000 0.902 283 L HN 0.210 nan 8.230 nan 0.000 0.441 284 P HA -0.225 nan 4.420 nan 0.000 0.218 284 P C 1.582 178.821 177.300 -0.102 0.000 1.154 284 P CA 1.476 64.516 63.100 -0.100 0.000 0.872 284 P CB 0.057 31.707 31.700 -0.084 0.000 0.790 285 L N -1.385 119.753 121.223 -0.142 0.000 1.961 285 L HA -0.124 4.216 4.340 0.000 0.000 0.209 285 L C 2.538 179.302 176.870 -0.177 0.000 1.075 285 L CA 1.631 56.416 54.840 -0.090 0.000 0.749 285 L CB -1.618 40.382 42.059 -0.097 0.000 0.890 285 L HN -0.180 nan 8.230 nan 0.000 0.433 286 V N -0.330 119.236 119.914 -0.579 0.000 2.231 286 V HA -0.385 3.735 4.120 0.000 0.000 0.250 286 V C 2.546 178.518 176.094 -0.203 0.000 1.058 286 V CA 2.151 64.046 62.300 -0.674 0.000 1.022 286 V CB -0.486 30.957 31.823 -0.633 0.000 0.640 286 V HN 0.517 nan 8.190 nan 0.000 0.445 287 E N -0.452 119.647 120.200 -0.169 0.000 2.204 287 E HA 0.035 4.385 4.350 0.000 0.000 0.195 287 E C 0.944 177.504 176.600 -0.067 0.000 0.990 287 E CA 0.671 57.013 56.400 -0.097 0.000 0.821 287 E CB -0.029 29.616 29.700 -0.092 0.000 0.750 287 E HN 0.721 nan 8.360 nan 0.000 0.477 288 G N 0.406 109.174 108.800 -0.054 0.000 3.353 288 G HA2 -0.055 3.905 3.960 0.000 0.000 0.682 288 G HA3 -0.055 3.905 3.960 0.000 0.000 0.682 288 G C -0.352 174.526 174.900 -0.036 0.000 1.192 288 G CA -0.077 44.998 45.100 -0.043 0.000 1.111 288 G HN 0.301 nan 8.290 nan 0.000 0.493 289 S N 0.098 115.787 115.700 -0.017 0.000 2.843 289 S HA 0.926 5.396 4.470 0.000 0.000 0.301 289 S C -0.344 174.258 174.600 0.003 0.000 1.206 289 S CA -0.027 58.165 58.200 -0.013 0.000 0.875 289 S CB 2.203 65.390 63.200 -0.021 0.000 1.248 289 S HN 1.355 nan 8.310 nan 0.000 0.555 290 T N 1.098 115.655 114.554 0.005 0.000 2.876 290 T HA 0.770 5.120 4.350 0.000 0.000 0.289 290 T C -0.764 173.944 174.700 0.013 0.000 1.014 290 T CA -0.451 61.658 62.100 0.015 0.000 0.986 290 T CB 1.349 70.227 68.868 0.015 0.000 1.021 290 T HN 1.596 nan 8.240 nan 0.000 0.458 291 V N -0.243 119.684 119.914 0.021 0.000 2.841 291 V HA 0.868 4.988 4.120 0.000 0.000 0.310 291 V C -0.196 175.912 176.094 0.024 0.000 1.090 291 V CA -0.814 61.497 62.300 0.018 0.000 0.930 291 V CB 2.012 33.846 31.823 0.020 0.000 1.014 291 V HN 0.828 nan 8.190 nan 0.000 0.425 292 S N 3.083 118.794 115.700 0.018 0.000 2.523 292 S HA 0.728 5.198 4.470 0.000 0.000 0.275 292 S C 0.193 174.806 174.600 0.021 0.000 1.281 292 S CA 0.355 58.566 58.200 0.019 0.000 1.050 292 S CB 0.346 63.551 63.200 0.009 0.000 0.937 292 S HN 1.579 nan 8.310 nan 0.000 0.492 293 T N 1.070 115.642 114.554 0.029 0.000 2.924 293 T HA 0.443 4.793 4.350 0.000 0.000 0.291 293 T C 0.507 175.193 174.700 -0.023 0.000 1.045 293 T CA -1.080 61.038 62.100 0.031 0.000 1.015 293 T CB 1.261 70.186 68.868 0.096 0.000 1.103 293 T HN 0.669 nan 8.240 nan 0.000 0.496 294 K N 0.079 120.407 120.400 -0.120 0.000 2.665 294 K HA -0.029 4.291 4.320 0.000 0.000 0.196 294 K C 0.228 176.554 176.600 -0.456 0.000 1.021 294 K CA 0.637 56.765 56.287 -0.266 0.000 1.066 294 K CB -0.388 31.921 32.500 -0.318 0.000 0.849 294 K HN 0.660 nan 8.250 nan 0.000 0.500 295 H N -0.669 118.409 119.070 0.013 0.000 3.360 295 H HA 0.239 4.795 4.556 0.000 0.000 0.262 295 H C 0.856 176.192 175.328 0.013 0.000 1.149 295 H CA 0.519 56.575 56.048 0.013 0.000 1.181 295 H CB 1.624 31.395 29.762 0.014 0.000 1.564 295 H HN 0.483 nan 8.280 nan 0.000 0.565 296 G N 0.973 109.827 108.800 0.090 0.000 2.293 296 G HA2 -0.073 3.887 3.960 0.000 0.000 0.282 296 G HA3 -0.073 3.887 3.960 0.000 0.000 0.282 296 G C -1.131 173.801 174.900 0.055 0.000 1.299 296 G CA -0.836 44.301 45.100 0.062 0.000 1.018 296 G HN -0.050 nan 8.290 nan 0.000 0.478 297 M N 1.392 121.019 119.600 0.046 0.000 2.144 297 M HA 0.562 5.042 4.480 0.000 0.000 0.356 297 M C 0.533 176.862 176.300 0.048 0.000 1.217 297 M CA -0.784 54.540 55.300 0.040 0.000 1.087 297 M CB 0.253 32.872 32.600 0.031 0.000 1.609 297 M HN 1.337 nan 8.290 nan 0.000 0.467 298 V N 1.820 121.762 119.914 0.048 0.000 2.715 298 V HA 0.698 4.818 4.120 0.000 0.000 0.310 298 V C -0.583 175.538 176.094 0.046 0.000 1.054 298 V CA -0.942 61.388 62.300 0.050 0.000 0.928 298 V CB 2.292 34.145 31.823 0.050 0.000 1.007 298 V HN 0.823 nan 8.190 nan 0.000 0.437 299 K N 2.395 122.826 120.400 0.052 0.000 2.307 299 K HA 0.389 4.709 4.320 0.000 0.000 0.263 299 K C 0.795 177.419 176.600 0.041 0.000 0.973 299 K CA 0.057 56.370 56.287 0.043 0.000 0.846 299 K CB 1.803 34.331 32.500 0.048 0.000 1.100 299 K HN 0.923 nan 8.250 nan 0.000 0.438 300 T N -1.604 112.979 114.554 0.048 0.000 3.163 300 T HA -0.092 4.258 4.350 0.000 0.000 0.260 300 T C 0.858 175.595 174.700 0.062 0.000 1.156 300 T CA 0.898 63.054 62.100 0.093 0.000 1.072 300 T CB -0.243 68.720 68.868 0.158 0.000 0.937 300 T HN 0.448 nan 8.240 nan 0.000 0.528 301 D N 1.302 121.677 120.400 -0.042 0.000 2.149 301 D HA -0.172 4.468 4.640 0.000 0.000 0.194 301 D C 1.597 177.710 176.300 -0.312 0.000 1.001 301 D CA 1.316 55.187 54.000 -0.215 0.000 0.849 301 D CB -0.082 40.501 40.800 -0.363 0.000 0.939 301 D HN 0.545 nan 8.370 nan 0.000 0.449 302 H N -0.931 118.127 119.070 -0.019 0.000 2.672 302 H HA 0.171 4.727 4.556 0.000 0.000 0.277 302 H C 0.180 175.485 175.328 -0.037 0.000 1.074 302 H CA -0.389 55.636 56.048 -0.038 0.000 1.173 302 H CB 0.403 30.116 29.762 -0.082 0.000 1.558 302 H HN 0.081 nan 8.280 nan 0.000 0.539 303 I N 2.270 122.864 120.570 0.040 0.000 2.710 303 I HA -0.114 4.056 4.170 0.000 0.000 0.286 303 I C 0.710 176.695 176.117 -0.219 0.000 1.181 303 I CA -0.334 60.873 61.300 -0.155 0.000 1.430 303 I CB 0.306 38.091 38.000 -0.358 0.000 1.367 303 I HN 0.044 nan 8.210 nan 0.000 0.577 304 L N 7.931 129.027 121.223 -0.212 0.000 2.290 304 L HA 0.404 4.744 4.340 0.000 0.000 0.284 304 L C -0.994 175.709 176.870 -0.278 0.000 1.078 304 L CA 0.376 55.151 54.840 -0.109 0.000 0.815 304 L CB 0.234 42.285 42.059 -0.012 0.000 1.162 304 L HN 0.214 nan 8.230 nan 0.000 0.435 305 F N 5.749 125.729 119.950 0.049 0.000 2.436 305 F HA 0.572 5.099 4.527 0.000 0.000 0.340 305 F C 0.015 175.851 175.800 0.060 0.000 1.113 305 F CA -0.338 57.684 58.000 0.037 0.000 1.022 305 F CB 1.446 40.445 39.000 -0.002 0.000 1.128 305 F HN 0.282 nan 8.300 nan 0.000 0.466 306 I N 3.287 123.996 120.570 0.231 0.000 2.439 306 I HA 0.555 4.725 4.170 0.000 0.000 0.285 306 I C -0.504 175.626 176.117 0.023 0.000 1.021 306 I CA -0.581 60.845 61.300 0.210 0.000 1.091 306 I CB 1.490 39.719 38.000 0.381 0.000 1.242 306 I HN 0.659 nan 8.210 nan 0.000 0.439 307 A N 4.698 127.512 122.820 -0.010 0.000 2.320 307 A HA 0.894 5.214 4.320 0.000 0.000 0.334 307 A C -0.224 177.303 177.584 -0.096 0.000 1.147 307 A CA -0.403 51.555 52.037 -0.132 0.000 0.820 307 A CB 1.488 20.474 19.000 -0.023 0.000 1.218 307 A HN 0.684 nan 8.150 nan 0.000 0.482 308 S N 0.216 115.823 115.700 -0.154 0.000 2.627 308 S HA 0.935 5.405 4.470 0.000 0.000 0.283 308 S C -0.401 174.268 174.600 0.114 0.000 1.127 308 S CA -0.012 58.215 58.200 0.045 0.000 0.863 308 S CB 1.753 65.025 63.200 0.120 0.000 1.121 308 S HN 2.417 nan 8.310 nan 0.000 0.479 309 G N -0.367 108.574 108.800 0.235 0.000 2.442 309 G HA2 0.644 4.604 3.960 0.000 0.000 0.296 309 G HA3 0.644 4.604 3.960 0.000 0.000 0.296 309 G C 0.227 175.314 174.900 0.312 0.000 1.564 309 G CA -0.071 45.129 45.100 0.166 0.000 0.828 309 G HN 1.264 nan 8.290 nan 0.000 0.571 310 A N 0.355 123.246 122.820 0.119 0.000 1.855 310 A HA 0.514 4.834 4.320 0.000 0.000 0.213 310 A C 1.111 178.868 177.584 0.288 0.000 1.195 310 A CA 1.499 53.628 52.037 0.152 0.000 0.610 310 A CB -0.674 18.355 19.000 0.049 0.000 0.837 310 A HN 1.647 nan 8.150 nan 0.000 0.444 311 F N -0.728 119.224 119.950 0.003 0.000 2.985 311 F HA -0.262 4.265 4.527 0.000 0.000 0.303 311 F C 1.390 177.190 175.800 -0.000 0.000 0.976 311 F CA 0.882 58.882 58.000 0.000 0.000 1.013 311 F CB -1.983 37.017 39.000 0.000 0.000 1.060 311 F HN 0.590 nan 8.300 nan 0.000 0.780 312 Q N -1.212 118.643 119.800 0.093 0.000 2.302 312 Q HA 0.074 4.414 4.340 0.000 0.000 0.202 312 Q C 1.773 177.804 176.000 0.051 0.000 0.936 312 Q CA 1.403 57.245 55.803 0.066 0.000 0.886 312 Q CB -0.013 28.743 28.738 0.031 0.000 0.986 312 Q HN 0.574 nan 8.270 nan 0.000 0.487 313 V N -1.607 118.326 119.914 0.033 0.000 2.627 313 V HA 0.403 4.523 4.120 0.000 0.000 0.239 313 V C 1.098 177.221 176.094 0.048 0.000 1.077 313 V CA 0.206 62.520 62.300 0.023 0.000 1.103 313 V CB -0.451 31.366 31.823 -0.009 0.000 0.802 313 V HN 0.246 nan 8.190 nan 0.000 0.482 314 A N 0.884 123.738 122.820 0.058 0.000 2.293 314 A HA 0.763 5.083 4.320 0.000 0.000 0.302 314 A C 0.096 177.875 177.584 0.325 0.000 1.119 314 A CA -0.622 51.489 52.037 0.123 0.000 0.823 314 A CB 0.586 19.617 19.000 0.051 0.000 1.097 314 A HN 0.550 nan 8.150 nan 0.000 0.491 315 R N 1.399 122.044 120.500 0.242 0.000 2.532 315 R HA 0.399 4.739 4.340 0.000 0.000 0.272 315 R C -2.045 174.370 176.300 0.191 0.000 1.032 315 R CA -1.566 54.635 56.100 0.168 0.000 1.089 315 R CB 0.479 30.812 30.300 0.056 0.000 1.098 315 R HN 0.402 nan 8.270 nan 0.000 0.526 316 P HA -0.109 nan 4.420 nan 0.000 0.223 316 P C 0.212 177.518 177.300 0.010 0.000 1.151 316 P CA 1.010 64.005 63.100 -0.175 0.000 0.787 316 P CB 0.263 31.638 31.700 -0.542 0.000 0.788 317 S N -1.698 113.992 115.700 -0.015 0.000 2.954 317 S HA -0.001 4.469 4.470 0.000 0.000 0.234 317 S C 0.666 175.284 174.600 0.030 0.000 0.978 317 S CA 0.454 58.654 58.200 -0.001 0.000 1.045 317 S CB -0.941 62.251 63.200 -0.013 0.000 0.807 317 S HN 0.014 nan 8.310 nan 0.000 0.508 318 D N 0.229 120.670 120.400 0.068 0.000 2.500 318 D HA 0.360 5.000 4.640 0.000 0.000 0.217 318 D C 0.152 176.488 176.300 0.061 0.000 1.159 318 D CA -0.146 53.894 54.000 0.067 0.000 0.828 318 D CB 0.362 41.217 40.800 0.092 0.000 1.039 318 D HN 0.385 nan 8.370 nan 0.000 0.512 319 L N 1.176 122.441 121.223 0.069 0.000 2.468 319 L HA 0.385 4.725 4.340 0.000 0.000 0.254 319 L C 0.895 177.774 176.870 0.014 0.000 1.171 319 L CA -1.095 53.773 54.840 0.046 0.000 0.809 319 L CB 0.594 42.688 42.059 0.059 0.000 1.155 319 L HN -0.012 nan 8.230 nan 0.000 0.473 320 I N -1.817 118.751 120.570 -0.003 0.000 2.618 320 I HA 0.099 4.269 4.170 0.000 0.000 0.284 320 I C -1.848 174.258 176.117 -0.018 0.000 1.146 320 I CA -1.478 59.813 61.300 -0.014 0.000 1.425 320 I CB 0.180 38.165 38.000 -0.025 0.000 1.383 320 I HN 0.395 nan 8.210 nan 0.000 0.562 321 P HA -0.210 nan 4.420 nan 0.000 0.216 321 P C 1.169 178.453 177.300 -0.027 0.000 1.154 321 P CA 1.614 64.703 63.100 -0.019 0.000 0.865 321 P CB 0.171 31.861 31.700 -0.017 0.000 0.789 322 E N -1.131 119.050 120.200 -0.032 0.000 2.114 322 E HA -0.201 4.149 4.350 0.000 0.000 0.199 322 E C 1.812 178.382 176.600 -0.051 0.000 1.008 322 E CA 1.091 57.466 56.400 -0.042 0.000 0.810 322 E CB -1.085 28.586 29.700 -0.047 0.000 0.739 322 E HN 0.156 nan 8.360 nan 0.000 0.456 323 L N 0.367 121.558 121.223 -0.053 0.000 2.102 323 L HA -0.032 4.308 4.340 0.000 0.000 0.202 323 L C 2.181 179.025 176.870 -0.044 0.000 1.076 323 L CA 1.633 56.434 54.840 -0.064 0.000 0.761 323 L CB -0.624 41.397 42.059 -0.065 0.000 0.921 323 L HN 0.108 nan 8.230 nan 0.000 0.444 324 Q N -0.785 118.998 119.800 -0.028 0.000 2.528 324 Q HA -0.163 4.177 4.340 0.000 0.000 0.217 324 Q C 1.329 177.314 176.000 -0.024 0.000 0.988 324 Q CA 1.401 57.192 55.803 -0.020 0.000 0.900 324 Q CB -0.210 28.519 28.738 -0.014 0.000 0.947 324 Q HN 0.615 nan 8.270 nan 0.000 0.502 325 G N -1.103 107.681 108.800 -0.027 0.000 3.104 325 G HA2 0.061 4.021 3.960 0.000 0.000 0.237 325 G HA3 0.061 4.021 3.960 0.000 0.000 0.237 325 G C 1.041 175.928 174.900 -0.022 0.000 1.035 325 G CA -0.359 44.728 45.100 -0.022 0.000 0.844 325 G HN 0.054 nan 8.290 nan 0.000 0.531 326 R N 0.113 120.594 120.500 -0.032 0.000 2.334 326 R HA 0.306 4.646 4.340 0.000 0.000 0.216 326 R C 0.017 176.308 176.300 -0.015 0.000 0.905 326 R CA 0.035 56.116 56.100 -0.033 0.000 1.064 326 R CB 0.186 30.445 30.300 -0.069 0.000 1.046 326 R HN 0.273 nan 8.270 nan 0.000 0.508 327 L N 2.091 123.306 121.223 -0.013 0.000 2.502 327 L HA 0.279 4.619 4.340 0.000 0.000 0.247 327 L C -1.770 175.099 176.870 -0.002 0.000 1.180 327 L CA -1.471 53.371 54.840 0.002 0.000 0.956 327 L CB 1.524 43.581 42.059 -0.005 0.000 1.282 327 L HN -0.190 nan 8.230 nan 0.000 0.470 328 P HA -0.051 nan 4.420 nan 0.000 0.215 328 P C 0.715 178.017 177.300 0.002 0.000 1.157 328 P CA 0.892 63.994 63.100 0.003 0.000 0.856 328 P CB 0.550 32.257 31.700 0.011 0.000 0.786 329 I N 1.428 122.007 120.570 0.014 0.000 2.421 329 I HA 0.085 4.255 4.170 0.000 0.000 0.291 329 I C 0.495 176.613 176.117 0.002 0.000 1.089 329 I CA -0.293 61.015 61.300 0.013 0.000 1.354 329 I CB 0.159 38.176 38.000 0.029 0.000 1.413 329 I HN -0.148 nan 8.210 nan 0.000 0.513 330 R N 5.841 126.332 120.500 -0.015 0.000 2.346 330 R HA 0.639 4.979 4.340 0.000 0.000 0.311 330 R C -0.801 175.487 176.300 -0.020 0.000 0.983 330 R CA -0.791 55.287 56.100 -0.036 0.000 0.880 330 R CB 2.103 32.362 30.300 -0.068 0.000 1.100 330 R HN 0.399 nan 8.270 nan 0.000 0.453 331 V N 1.399 121.306 119.914 -0.012 0.000 2.841 331 V HA 0.403 4.523 4.120 0.000 0.000 0.310 331 V C -0.757 175.339 176.094 0.002 0.000 1.090 331 V CA -0.704 61.597 62.300 0.003 0.000 0.930 331 V CB 2.448 34.285 31.823 0.023 0.000 1.014 331 V HN 0.823 nan 8.190 nan 0.000 0.425 332 E N 3.587 123.787 120.200 0.001 0.000 2.212 332 E HA 0.708 5.058 4.350 0.000 0.000 0.270 332 E C -1.646 174.965 176.600 0.019 0.000 0.956 332 E CA -0.693 55.710 56.400 0.005 0.000 0.825 332 E CB 1.891 31.588 29.700 -0.006 0.000 1.167 332 E HN 0.632 nan 8.360 nan 0.000 0.400 333 L N 1.498 122.738 121.223 0.028 0.000 2.341 333 L HA 0.450 4.790 4.340 0.000 0.000 0.267 333 L C -0.048 176.833 176.870 0.019 0.000 1.009 333 L CA -0.523 54.334 54.840 0.029 0.000 0.819 333 L CB 2.138 44.225 42.059 0.045 0.000 1.323 333 L HN 0.637 nan 8.230 nan 0.000 0.425 334 T N -0.965 113.594 114.554 0.008 0.000 2.944 334 T HA 0.834 5.184 4.350 0.000 0.000 0.284 334 T C 0.109 174.796 174.700 -0.021 0.000 1.010 334 T CA -0.727 61.369 62.100 -0.006 0.000 1.025 334 T CB 1.471 70.331 68.868 -0.013 0.000 1.079 334 T HN 0.730 nan 8.240 nan 0.000 0.516 335 A N 1.474 124.269 122.820 -0.041 0.000 2.466 335 A HA 0.501 4.821 4.320 0.000 0.000 0.238 335 A C -0.060 177.450 177.584 -0.123 0.000 1.074 335 A CA -0.524 51.464 52.037 -0.082 0.000 0.774 335 A CB -0.368 18.567 19.000 -0.107 0.000 1.015 335 A HN 0.700 nan 8.150 nan 0.000 0.498 336 L N 1.758 122.870 121.223 -0.185 0.000 2.305 336 L HA 0.395 4.735 4.340 0.000 0.000 0.281 336 L C 0.959 177.511 176.870 -0.530 0.000 1.085 336 L CA 0.654 55.320 54.840 -0.290 0.000 0.813 336 L CB 1.154 43.088 42.059 -0.208 0.000 1.157 336 L HN 0.828 nan 8.230 nan 0.000 0.436 337 S N 2.686 118.170 115.700 -0.360 0.000 2.672 337 S HA 0.637 5.107 4.470 0.000 0.000 0.276 337 S C 1.341 175.841 174.600 -0.166 0.000 1.207 337 S CA -0.016 58.093 58.200 -0.151 0.000 1.002 337 S CB 1.331 64.537 63.200 0.010 0.000 0.998 337 S HN 0.775 nan 8.310 nan 0.000 0.542 338 A N 3.037 126.045 122.820 0.313 0.000 1.859 338 A HA -0.021 4.299 4.320 0.000 0.000 0.218 338 A C 2.475 180.106 177.584 0.078 0.000 1.209 338 A CA 2.585 54.726 52.037 0.173 0.000 0.639 338 A CB -1.902 16.954 19.000 -0.240 0.000 0.835 338 A HN 1.500 nan 8.150 nan 0.000 0.450 339 A N -0.435 122.398 122.820 0.022 0.000 1.958 339 A HA -0.276 4.044 4.320 0.000 0.000 0.221 339 A C 1.815 179.425 177.584 0.044 0.000 1.178 339 A CA 2.087 54.141 52.037 0.027 0.000 0.642 339 A CB -0.789 18.215 19.000 0.007 0.000 0.816 339 A HN 0.616 nan 8.150 nan 0.000 0.453 340 D N -0.940 119.461 120.400 0.001 0.000 2.097 340 D HA -0.131 4.509 4.640 0.000 0.000 0.195 340 D C 1.699 178.083 176.300 0.140 0.000 0.989 340 D CA 1.188 55.197 54.000 0.015 0.000 0.827 340 D CB -0.373 40.386 40.800 -0.069 0.000 0.966 340 D HN 0.403 nan 8.370 nan 0.000 0.456 341 F N 1.965 121.962 119.950 0.078 0.000 2.091 341 F HA -0.156 4.371 4.527 0.000 0.000 0.299 341 F C 2.434 178.251 175.800 0.029 0.000 1.103 341 F CA 0.716 58.752 58.000 0.060 0.000 1.228 341 F CB -1.105 37.949 39.000 0.089 0.000 0.984 341 F HN 0.022 nan 8.300 nan 0.000 0.477 342 E N -0.281 120.060 120.200 0.235 0.000 2.169 342 E HA -0.284 4.066 4.350 0.000 0.000 0.202 342 E C 2.258 178.905 176.600 0.077 0.000 1.016 342 E CA 1.883 58.352 56.400 0.116 0.000 0.817 342 E CB -0.198 29.550 29.700 0.080 0.000 0.736 342 E HN 0.479 nan 8.360 nan 0.000 0.462 343 R N 0.079 120.632 120.500 0.089 0.000 2.080 343 R HA 0.010 4.350 4.340 0.000 0.000 0.222 343 R C 2.436 178.772 176.300 0.060 0.000 1.107 343 R CA 0.838 56.974 56.100 0.061 0.000 0.980 343 R CB -0.191 30.142 30.300 0.054 0.000 0.879 343 R HN 0.170 nan 8.270 nan 0.000 0.439 344 I N 1.166 121.796 120.570 0.100 0.000 2.530 344 I HA -0.207 3.963 4.170 0.000 0.000 0.257 344 I C 2.073 178.209 176.117 0.030 0.000 1.179 344 I CA 1.014 62.366 61.300 0.086 0.000 1.440 344 I CB -1.009 37.082 38.000 0.150 0.000 1.087 344 I HN 0.125 nan 8.210 nan 0.000 0.440 345 L N 1.282 122.516 121.223 0.018 0.000 2.083 345 L HA -0.152 4.188 4.340 0.000 0.000 0.209 345 L C 2.416 179.237 176.870 -0.082 0.000 1.083 345 L CA 2.601 57.406 54.840 -0.058 0.000 0.752 345 L CB -0.963 41.059 42.059 -0.062 0.000 0.899 345 L HN 0.583 nan 8.230 nan 0.000 0.433 346 T N -7.035 107.496 114.554 -0.037 0.000 3.010 346 T HA 0.095 4.445 4.350 0.000 0.000 0.252 346 T C 1.440 176.137 174.700 -0.006 0.000 0.963 346 T CA 0.033 62.115 62.100 -0.030 0.000 0.952 346 T CB -0.010 68.846 68.868 -0.019 0.000 1.182 346 T HN 0.234 nan 8.240 nan 0.000 0.495 347 E N 2.102 122.307 120.200 0.008 0.000 2.015 347 E HA 0.063 4.413 4.350 0.000 0.000 0.191 347 E C -1.575 175.042 176.600 0.028 0.000 0.991 347 E CA 0.330 56.741 56.400 0.018 0.000 0.802 347 E CB -1.606 28.106 29.700 0.021 0.000 0.759 347 E HN 0.419 nan 8.360 nan 0.000 0.447 348 P HA -0.135 nan 4.420 nan 0.000 0.263 348 P C -0.763 176.567 177.300 0.050 0.000 1.162 348 P CA 0.871 63.983 63.100 0.020 0.000 0.758 348 P CB 0.102 31.821 31.700 0.032 0.000 0.773 349 H N 2.865 121.813 119.070 -0.204 0.000 3.184 349 H HA 0.183 4.739 4.556 0.000 0.000 0.274 349 H C 0.922 176.197 175.328 -0.088 0.000 0.962 349 H CA 0.405 56.340 56.048 -0.189 0.000 1.441 349 H CB -0.123 29.438 29.762 -0.336 0.000 1.518 349 H HN 0.660 nan 8.280 nan 0.000 0.539 350 A N 3.171 126.000 122.820 0.016 0.000 3.243 350 A HA -0.199 4.121 4.320 0.000 0.000 0.260 350 A C 1.045 178.621 177.584 -0.014 0.000 1.365 350 A CA 0.403 52.439 52.037 -0.002 0.000 0.771 350 A CB -1.962 17.053 19.000 0.026 0.000 1.025 350 A HN 0.765 nan 8.150 nan 0.000 0.527 351 S N -0.696 114.989 115.700 -0.025 0.000 2.598 351 S HA 0.558 5.028 4.470 0.000 0.000 0.256 351 S C 1.469 176.008 174.600 -0.102 0.000 1.350 351 S CA 0.011 58.181 58.200 -0.050 0.000 0.984 351 S CB 0.523 63.693 63.200 -0.049 0.000 0.930 351 S HN 0.910 nan 8.310 nan 0.000 0.577 352 L N 0.963 122.091 121.223 -0.159 0.000 1.970 352 L HA -0.149 4.191 4.340 0.000 0.000 0.212 352 L C 3.263 180.052 176.870 -0.134 0.000 1.071 352 L CA 2.127 56.833 54.840 -0.223 0.000 0.751 352 L CB -1.514 40.387 42.059 -0.263 0.000 0.889 352 L HN 1.082 nan 8.230 nan 0.000 0.432 353 T N -3.134 111.324 114.554 -0.160 0.000 2.635 353 T HA -0.302 4.048 4.350 0.000 0.000 0.267 353 T C 1.638 176.390 174.700 0.087 0.000 1.040 353 T CA 1.586 63.612 62.100 -0.123 0.000 1.156 353 T CB -0.610 68.013 68.868 -0.409 0.000 0.863 353 T HN 0.315 nan 8.240 nan 0.000 0.430 354 E N 0.940 121.148 120.200 0.013 0.000 2.284 354 E HA -0.220 4.130 4.350 0.000 0.000 0.200 354 E C 2.503 179.112 176.600 0.015 0.000 1.008 354 E CA 1.374 57.790 56.400 0.027 0.000 0.829 354 E CB -0.098 29.593 29.700 -0.015 0.000 0.744 354 E HN 0.717 nan 8.360 nan 0.000 0.491 355 Q N -1.041 118.735 119.800 -0.040 0.000 2.061 355 Q HA -0.093 4.247 4.340 0.000 0.000 0.195 355 Q C 1.839 177.792 176.000 -0.078 0.000 0.967 355 Q CA 0.880 56.614 55.803 -0.115 0.000 0.829 355 Q CB -0.128 28.450 28.738 -0.268 0.000 0.900 355 Q HN 0.396 nan 8.270 nan 0.000 0.450 356 Y N 1.532 121.878 120.300 0.076 0.000 2.097 356 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 356 Y C 2.493 178.466 175.900 0.122 0.000 1.152 356 Y CA 1.274 59.447 58.100 0.122 0.000 1.136 356 Y CB -0.023 38.569 38.460 0.220 0.000 0.975 356 Y HN 0.029 nan 8.280 nan 0.000 0.498 357 K N 0.016 120.615 120.400 0.331 0.000 2.015 357 K HA -0.336 3.984 4.320 0.000 0.000 0.220 357 K C 2.334 179.003 176.600 0.116 0.000 1.055 357 K CA 1.673 58.075 56.287 0.193 0.000 0.951 357 K CB -0.629 31.977 32.500 0.176 0.000 0.725 357 K HN 0.338 nan 8.250 nan 0.000 0.449 358 A N 1.078 123.948 122.820 0.083 0.000 1.986 358 A HA -0.187 4.133 4.320 0.000 0.000 0.220 358 A C 2.019 179.629 177.584 0.044 0.000 1.171 358 A CA 1.373 53.436 52.037 0.043 0.000 0.640 358 A CB -0.389 18.620 19.000 0.014 0.000 0.811 358 A HN 0.179 nan 8.150 nan 0.000 0.451 359 L N -1.312 119.951 121.223 0.066 0.000 2.068 359 L HA -0.022 4.318 4.340 0.000 0.000 0.204 359 L C 2.542 179.466 176.870 0.090 0.000 1.076 359 L CA 1.393 56.277 54.840 0.073 0.000 0.753 359 L CB -1.096 41.017 42.059 0.090 0.000 0.910 359 L HN 0.357 nan 8.230 nan 0.000 0.439 360 M N -0.640 119.032 119.600 0.119 0.000 2.296 360 M HA -0.068 4.412 4.480 0.000 0.000 0.265 360 M C 2.413 178.742 176.300 0.048 0.000 1.064 360 M CA 1.173 56.524 55.300 0.084 0.000 1.109 360 M CB -1.412 31.236 32.600 0.080 0.000 1.396 360 M HN 0.188 nan 8.290 nan 0.000 0.430 361 A N 0.925 123.773 122.820 0.046 0.000 1.873 361 A HA -0.207 4.113 4.320 0.000 0.000 0.218 361 A C 2.303 179.898 177.584 0.019 0.000 1.193 361 A CA 2.782 54.835 52.037 0.026 0.000 0.629 361 A CB -1.378 17.638 19.000 0.026 0.000 0.826 361 A HN 0.521 nan 8.150 nan 0.000 0.447 362 T N 0.185 114.752 114.554 0.022 0.000 2.721 362 T HA -0.160 4.190 4.350 0.000 0.000 0.268 362 T C 1.355 176.062 174.700 0.011 0.000 1.038 362 T CA 1.535 63.645 62.100 0.016 0.000 1.145 362 T CB -0.304 68.576 68.868 0.019 0.000 0.858 362 T HN 0.541 nan 8.240 nan 0.000 0.459 363 E N 0.388 120.597 120.200 0.015 0.000 2.502 363 E HA 0.199 4.549 4.350 0.000 0.000 0.194 363 E C 1.753 178.352 176.600 -0.002 0.000 1.062 363 E CA 0.512 56.915 56.400 0.005 0.000 0.867 363 E CB -0.022 29.683 29.700 0.007 0.000 0.888 363 E HN 0.678 nan 8.360 nan 0.000 0.510 364 G N 0.818 109.619 108.800 0.001 0.000 2.195 364 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 364 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 364 G C 0.494 175.391 174.900 -0.006 0.000 0.984 364 G CA 0.319 45.416 45.100 -0.004 0.000 0.633 364 G HN 0.189 nan 8.290 nan 0.000 0.525 365 V N 1.903 121.816 119.914 -0.002 0.000 2.583 365 V HA 0.407 4.527 4.120 0.000 0.000 0.287 365 V C 0.542 176.631 176.094 -0.008 0.000 1.051 365 V CA -0.612 61.683 62.300 -0.008 0.000 1.010 365 V CB 1.699 33.518 31.823 -0.005 0.000 0.988 365 V HN 0.427 nan 8.190 nan 0.000 0.478 366 N N 4.978 123.666 118.700 -0.020 0.000 2.437 366 N HA 0.402 5.142 4.740 0.000 0.000 0.259 366 N C -1.022 174.460 175.510 -0.047 0.000 0.983 366 N CA -0.306 52.730 53.050 -0.023 0.000 0.937 366 N CB 1.476 39.950 38.487 -0.022 0.000 1.122 366 N HN 0.771 nan 8.380 nan 0.000 0.499 367 I N 2.283 122.818 120.570 -0.058 0.000 2.750 367 I HA 0.721 4.891 4.170 0.000 0.000 0.308 367 I C -1.126 174.894 176.117 -0.161 0.000 1.016 367 I CA -0.626 60.592 61.300 -0.137 0.000 1.098 367 I CB 1.788 39.687 38.000 -0.169 0.000 1.279 367 I HN 0.597 nan 8.210 nan 0.000 0.454 368 A N 5.744 128.403 122.820 -0.268 0.000 2.488 368 A HA 0.641 4.961 4.320 0.000 0.000 0.295 368 A C -1.787 175.640 177.584 -0.262 0.000 1.045 368 A CA -0.368 51.565 52.037 -0.172 0.000 0.703 368 A CB 0.777 19.741 19.000 -0.060 0.000 1.271 368 A HN 0.558 nan 8.150 nan 0.000 0.400 369 F N 1.624 121.600 119.950 0.043 0.000 2.415 369 F HA 0.543 5.070 4.527 0.000 0.000 0.348 369 F C 1.305 177.126 175.800 0.035 0.000 1.119 369 F CA -0.048 57.978 58.000 0.043 0.000 1.069 369 F CB 2.248 41.269 39.000 0.036 0.000 1.124 369 F HN 0.587 nan 8.300 nan 0.000 0.472 370 T N -0.452 114.221 114.554 0.199 0.000 2.909 370 T HA 0.190 4.540 4.350 0.000 0.000 0.289 370 T C 1.178 175.952 174.700 0.123 0.000 1.005 370 T CA -0.464 61.711 62.100 0.125 0.000 1.084 370 T CB 1.293 70.211 68.868 0.084 0.000 0.975 370 T HN 0.682 nan 8.240 nan 0.000 0.509 371 T N 2.655 117.260 114.554 0.085 0.000 2.564 371 T HA -0.213 4.137 4.350 0.000 0.000 0.264 371 T C 1.431 176.169 174.700 0.062 0.000 1.100 371 T CA 2.043 64.182 62.100 0.065 0.000 1.171 371 T CB -0.759 68.136 68.868 0.046 0.000 0.863 371 T HN 0.774 nan 8.240 nan 0.000 0.430 372 D N 1.256 121.689 120.400 0.056 0.000 2.271 372 D HA -0.081 4.559 4.640 0.000 0.000 0.207 372 D C 2.233 178.571 176.300 0.063 0.000 0.983 372 D CA 1.170 55.200 54.000 0.050 0.000 0.878 372 D CB -0.266 40.560 40.800 0.044 0.000 0.920 372 D HN 0.506 nan 8.370 nan 0.000 0.479 373 A N 0.559 123.435 122.820 0.092 0.000 1.872 373 A HA -0.077 4.243 4.320 0.000 0.000 0.214 373 A C 2.573 180.206 177.584 0.082 0.000 1.187 373 A CA 0.794 52.901 52.037 0.117 0.000 0.614 373 A CB -0.646 18.479 19.000 0.207 0.000 0.826 373 A HN 0.111 nan 8.150 nan 0.000 0.442 374 V N 0.317 120.270 119.914 0.066 0.000 2.233 374 V HA -0.307 3.813 4.120 0.000 0.000 0.247 374 V C 2.496 178.604 176.094 0.023 0.000 1.050 374 V CA 2.487 64.790 62.300 0.005 0.000 1.010 374 V CB -0.789 31.032 31.823 -0.004 0.000 0.637 374 V HN 0.658 nan 8.190 nan 0.000 0.444 375 K N -0.006 120.415 120.400 0.035 0.000 2.107 375 K HA -0.341 3.979 4.320 0.000 0.000 0.211 375 K C 2.171 178.791 176.600 0.034 0.000 1.049 375 K CA 2.395 58.703 56.287 0.035 0.000 0.927 375 K CB -0.182 32.335 32.500 0.028 0.000 0.714 375 K HN 0.314 nan 8.250 nan 0.000 0.452 376 K N 0.758 121.178 120.400 0.033 0.000 2.031 376 K HA -0.005 4.315 4.320 0.000 0.000 0.205 376 K C 1.831 178.447 176.600 0.026 0.000 1.049 376 K CA 1.290 57.595 56.287 0.029 0.000 0.939 376 K CB -0.157 32.363 32.500 0.034 0.000 0.717 376 K HN 0.152 nan 8.250 nan 0.000 0.438 377 I N 0.709 121.287 120.570 0.013 0.000 2.151 377 I HA -0.360 3.810 4.170 0.000 0.000 0.243 377 I C 2.284 178.405 176.117 0.006 0.000 1.080 377 I CA 1.489 62.780 61.300 -0.015 0.000 1.339 377 I CB -0.580 37.382 38.000 -0.063 0.000 1.039 377 I HN 0.316 nan 8.210 nan 0.000 0.409 378 A N 0.517 123.364 122.820 0.044 0.000 1.828 378 A HA -0.274 4.046 4.320 0.000 0.000 0.215 378 A C 2.162 179.882 177.584 0.226 0.000 1.203 378 A CA 1.955 54.085 52.037 0.154 0.000 0.614 378 A CB -0.929 18.190 19.000 0.198 0.000 0.844 378 A HN 0.371 nan 8.150 nan 0.000 0.445 379 E N -0.473 119.807 120.200 0.133 0.000 2.208 379 E HA -0.227 4.123 4.350 0.000 0.000 0.202 379 E C 2.029 178.699 176.600 0.117 0.000 1.014 379 E CA 1.521 57.962 56.400 0.069 0.000 0.819 379 E CB -0.286 29.409 29.700 -0.008 0.000 0.735 379 E HN 0.607 nan 8.360 nan 0.000 0.469 380 A N 0.387 123.269 122.820 0.103 0.000 1.872 380 A HA 0.001 4.321 4.320 0.000 0.000 0.214 380 A C 2.334 179.996 177.584 0.130 0.000 1.187 380 A CA 1.541 53.631 52.037 0.088 0.000 0.614 380 A CB -0.809 18.213 19.000 0.037 0.000 0.826 380 A HN 0.339 nan 8.150 nan 0.000 0.442 381 A N -0.777 122.114 122.820 0.117 0.000 1.851 381 A HA -0.106 4.214 4.320 0.000 0.000 0.216 381 A C 2.134 179.915 177.584 0.327 0.000 1.195 381 A CA 1.598 53.681 52.037 0.075 0.000 0.622 381 A CB -0.996 17.852 19.000 -0.254 0.000 0.831 381 A HN 0.693 nan 8.150 nan 0.000 0.444 382 F N 0.458 120.656 119.950 0.414 0.000 2.043 382 F HA -0.349 4.178 4.527 0.000 0.000 0.297 382 F C 2.472 178.378 175.800 0.177 0.000 1.118 382 F CA 2.462 60.697 58.000 0.391 0.000 1.202 382 F CB -0.135 39.010 39.000 0.242 0.000 0.965 382 F HN 0.257 nan 8.300 nan 0.000 0.482 383 R N 0.803 121.633 120.500 0.552 0.000 2.196 383 R HA -0.276 4.064 4.340 0.000 0.000 0.244 383 R C 2.219 178.670 176.300 0.253 0.000 1.121 383 R CA 2.580 58.875 56.100 0.325 0.000 0.930 383 R CB -1.545 28.848 30.300 0.155 0.000 0.890 383 R HN 0.455 nan 8.270 nan 0.000 0.435 384 V N 0.670 120.693 119.914 0.182 0.000 2.261 384 V HA -0.265 3.855 4.120 0.000 0.000 0.246 384 V C 1.660 177.817 176.094 0.106 0.000 1.047 384 V CA 2.540 64.910 62.300 0.117 0.000 1.015 384 V CB -0.751 31.120 31.823 0.079 0.000 0.642 384 V HN 0.522 nan 8.190 nan 0.000 0.446 385 N N 0.516 119.284 118.700 0.112 0.000 2.049 385 N HA -0.282 4.458 4.740 0.000 0.000 0.198 385 N C 1.857 177.377 175.510 0.018 0.000 1.030 385 N CA 2.401 55.481 53.050 0.050 0.000 0.870 385 N CB -0.515 37.992 38.487 0.032 0.000 1.045 385 N HN 0.836 nan 8.380 nan 0.000 0.434 386 E N 0.328 120.552 120.200 0.041 0.000 2.051 386 E HA -0.184 4.166 4.350 0.000 0.000 0.192 386 E C 1.162 177.803 176.600 0.069 0.000 0.991 386 E CA 1.109 57.542 56.400 0.055 0.000 0.799 386 E CB 0.134 29.949 29.700 0.192 0.000 0.748 386 E HN 0.144 nan 8.360 nan 0.000 0.449 387 K N 0.145 120.598 120.400 0.088 0.000 2.283 387 K HA -0.030 4.290 4.320 0.000 0.000 0.202 387 K C 1.599 178.229 176.600 0.050 0.000 1.048 387 K CA 1.440 57.768 56.287 0.068 0.000 0.948 387 K CB 0.111 32.654 32.500 0.072 0.000 0.742 387 K HN 0.450 nan 8.250 nan 0.000 0.458 388 T N -2.383 112.198 114.554 0.044 0.000 2.352 388 T HA 0.180 4.530 4.350 0.000 0.000 0.186 388 T C -0.568 174.146 174.700 0.024 0.000 0.706 388 T CA -0.646 61.474 62.100 0.034 0.000 1.355 388 T CB 0.456 69.345 68.868 0.035 0.000 2.156 388 T HN -0.156 nan 8.240 nan 0.000 0.441 389 E N 2.719 122.932 120.200 0.022 0.000 1.941 389 E HA 0.246 4.596 4.350 0.000 0.000 0.275 389 E C -0.228 176.380 176.600 0.014 0.000 1.113 389 E CA -0.353 56.055 56.400 0.014 0.000 0.878 389 E CB -0.266 29.442 29.700 0.013 0.000 1.070 389 E HN 0.477 nan 8.360 nan 0.000 0.399 390 N N 5.628 124.332 118.700 0.006 0.000 2.394 390 N HA -0.076 4.664 4.740 0.000 0.000 0.288 390 N C 0.337 175.855 175.510 0.014 0.000 1.272 390 N CA 0.135 53.187 53.050 0.002 0.000 1.004 390 N CB 0.101 38.571 38.487 -0.029 0.000 1.393 390 N HN 0.659 nan 8.380 nan 0.000 0.488 391 I N 0.875 121.461 120.570 0.027 0.000 3.826 391 I HA 0.320 4.490 4.170 0.000 0.000 0.319 391 I C 1.161 177.305 176.117 0.046 0.000 1.394 391 I CA -0.486 60.829 61.300 0.025 0.000 1.197 391 I CB -0.538 37.470 38.000 0.014 0.000 1.096 391 I HN 0.434 nan 8.210 nan 0.000 0.409 392 G N 2.284 111.129 108.800 0.076 0.000 2.574 392 G HA2 -0.408 3.552 3.960 0.000 0.000 0.286 392 G HA3 -0.408 3.552 3.960 0.000 0.000 0.286 392 G C 0.840 175.874 174.900 0.223 0.000 1.212 392 G CA 0.665 45.850 45.100 0.141 0.000 0.979 392 G HN 0.701 nan 8.290 nan 0.000 0.557 393 A N -0.842 122.099 122.820 0.201 0.000 2.168 393 A HA 0.175 4.495 4.320 0.000 0.000 0.215 393 A C 2.364 179.957 177.584 0.014 0.000 1.152 393 A CA 1.953 54.066 52.037 0.127 0.000 0.716 393 A CB -0.289 18.818 19.000 0.179 0.000 0.794 393 A HN 0.506 nan 8.150 nan 0.000 0.465 394 R N -0.141 120.361 120.500 0.004 0.000 2.120 394 R HA -0.104 4.236 4.340 0.000 0.000 0.234 394 R C 2.012 178.316 176.300 0.006 0.000 1.123 394 R CA 1.355 57.435 56.100 -0.034 0.000 0.975 394 R CB -0.588 29.674 30.300 -0.062 0.000 0.866 394 R HN 0.503 nan 8.270 nan 0.000 0.446 395 R N 1.021 121.496 120.500 -0.042 0.000 2.211 395 R HA -0.058 4.282 4.340 0.000 0.000 0.240 395 R C 2.044 178.267 176.300 -0.128 0.000 1.144 395 R CA 1.075 57.133 56.100 -0.071 0.000 0.992 395 R CB -0.529 29.731 30.300 -0.067 0.000 0.869 395 R HN 0.228 nan 8.270 nan 0.000 0.462 396 L N -1.326 119.776 121.223 -0.201 0.000 2.023 396 L HA -0.165 4.175 4.340 0.000 0.000 0.205 396 L C 2.303 179.128 176.870 -0.076 0.000 1.073 396 L CA 1.489 56.200 54.840 -0.215 0.000 0.745 396 L CB -0.834 41.051 42.059 -0.289 0.000 0.900 396 L HN 0.374 nan 8.230 nan 0.000 0.435 397 H N -0.689 118.328 119.070 -0.087 0.000 2.394 397 H HA -0.186 4.370 4.556 0.000 0.000 0.297 397 H C 2.312 177.639 175.328 -0.002 0.000 1.113 397 H CA 1.882 57.917 56.048 -0.023 0.000 1.277 397 H CB -0.198 29.548 29.762 -0.026 0.000 1.370 397 H HN 0.346 nan 8.280 nan 0.000 0.506 398 T N 0.418 115.031 114.554 0.099 0.000 2.701 398 T HA -0.082 4.268 4.350 0.000 0.000 0.263 398 T C 2.395 177.101 174.700 0.010 0.000 1.040 398 T CA 1.094 63.221 62.100 0.044 0.000 1.147 398 T CB -0.270 68.610 68.868 0.020 0.000 0.865 398 T HN 0.073 nan 8.240 nan 0.000 0.426 399 V N 1.654 121.555 119.914 -0.022 0.000 2.453 399 V HA -0.122 3.998 4.120 0.000 0.000 0.247 399 V C 2.558 178.619 176.094 -0.056 0.000 1.048 399 V CA 1.152 63.426 62.300 -0.043 0.000 1.049 399 V CB -0.482 31.304 31.823 -0.063 0.000 0.672 399 V HN 0.421 nan 8.190 nan 0.000 0.457 400 M N -0.297 119.276 119.600 -0.045 0.000 2.059 400 M HA -0.167 4.313 4.480 0.000 0.000 0.259 400 M C 2.256 178.518 176.300 -0.063 0.000 1.072 400 M CA 1.785 57.058 55.300 -0.046 0.000 1.117 400 M CB -1.285 31.380 32.600 0.109 0.000 1.320 400 M HN 0.323 nan 8.290 nan 0.000 0.408 401 E N 0.084 120.315 120.200 0.053 0.000 2.267 401 E HA -0.185 4.165 4.350 0.000 0.000 0.197 401 E C 2.019 178.604 176.600 -0.025 0.000 0.998 401 E CA 1.194 57.626 56.400 0.052 0.000 0.830 401 E CB -0.181 29.583 29.700 0.107 0.000 0.751 401 E HN 0.347 nan 8.360 nan 0.000 0.491 402 R N -0.521 119.955 120.500 -0.041 0.000 2.127 402 R HA 0.059 4.399 4.340 0.000 0.000 0.217 402 R C 2.364 178.606 176.300 -0.096 0.000 1.074 402 R CA 0.924 56.992 56.100 -0.054 0.000 0.991 402 R CB -0.127 30.149 30.300 -0.040 0.000 0.895 402 R HN 0.367 nan 8.270 nan 0.000 0.450 403 L N -0.446 120.694 121.223 -0.139 0.000 2.084 403 L HA 0.035 4.375 4.340 0.000 0.000 0.202 403 L C 1.378 178.092 176.870 -0.261 0.000 1.074 403 L CA 0.857 55.569 54.840 -0.215 0.000 0.757 403 L CB -0.058 41.868 42.059 -0.221 0.000 0.918 403 L HN 0.165 nan 8.230 nan 0.000 0.444 404 M N 0.684 120.107 119.600 -0.294 0.000 2.748 404 M HA -0.117 4.363 4.480 0.000 0.000 0.241 404 M C 1.236 177.441 176.300 -0.158 0.000 1.080 404 M CA 0.603 55.708 55.300 -0.326 0.000 1.068 404 M CB -1.651 30.506 32.600 -0.739 0.000 1.536 404 M HN 0.442 nan 8.290 nan 0.000 0.540 405 D N 1.724 122.057 120.400 -0.112 0.000 2.327 405 D HA -0.231 4.409 4.640 0.000 0.000 0.205 405 D C 1.446 177.749 176.300 0.005 0.000 1.036 405 D CA 1.920 55.892 54.000 -0.047 0.000 0.897 405 D CB 0.296 41.063 40.800 -0.055 0.000 1.117 405 D HN 0.169 nan 8.370 nan 0.000 0.471 406 K N 0.585 120.997 120.400 0.020 0.000 2.001 406 K HA -0.161 4.159 4.320 0.000 0.000 0.223 406 K C 2.296 178.975 176.600 0.132 0.000 1.055 406 K CA 1.405 57.744 56.287 0.087 0.000 0.965 406 K CB -0.962 31.601 32.500 0.105 0.000 0.730 406 K HN 0.377 nan 8.250 nan 0.000 0.449 407 I N 0.511 121.145 120.570 0.107 0.000 2.185 407 I HA -0.353 3.817 4.170 0.000 0.000 0.246 407 I C 2.401 178.577 176.117 0.099 0.000 1.088 407 I CA 1.427 62.784 61.300 0.095 0.000 1.347 407 I CB -0.452 37.591 38.000 0.072 0.000 1.041 407 I HN 0.186 nan 8.210 nan 0.000 0.415 408 S N -0.022 115.735 115.700 0.094 0.000 2.419 408 S HA -0.197 4.273 4.470 0.000 0.000 0.235 408 S C 1.760 176.481 174.600 0.201 0.000 1.019 408 S CA 1.290 59.566 58.200 0.128 0.000 0.982 408 S CB -0.276 62.993 63.200 0.115 0.000 0.789 408 S HN 0.405 nan 8.310 nan 0.000 0.490 409 F N 1.923 121.887 119.950 0.023 0.000 2.092 409 F HA 0.103 4.630 4.527 0.000 0.000 0.286 409 F C 2.574 178.385 175.800 0.019 0.000 1.116 409 F CA 1.654 59.666 58.000 0.021 0.000 1.185 409 F CB -0.996 38.014 39.000 0.017 0.000 1.034 409 F HN 0.121 nan 8.300 nan 0.000 0.479 410 S N 0.992 116.745 115.700 0.088 0.000 2.419 410 S HA -0.132 4.338 4.470 0.000 0.000 0.233 410 S C 2.243 176.814 174.600 -0.047 0.000 1.016 410 S CA 0.793 58.961 58.200 -0.052 0.000 0.974 410 S CB -1.029 62.203 63.200 0.054 0.000 0.786 410 S HN 0.513 nan 8.310 nan 0.000 0.492 411 A N 1.450 124.274 122.820 0.006 0.000 2.104 411 A HA -0.221 4.099 4.320 0.000 0.000 0.223 411 A C 2.265 179.835 177.584 -0.024 0.000 1.164 411 A CA 1.966 54.005 52.037 0.003 0.000 0.659 411 A CB -1.026 17.994 19.000 0.033 0.000 0.808 411 A HN 0.468 nan 8.150 nan 0.000 0.465 412 S N 0.304 115.969 115.700 -0.059 0.000 2.338 412 S HA -0.165 4.305 4.470 0.000 0.000 0.218 412 S C 1.403 175.962 174.600 -0.068 0.000 1.032 412 S CA 1.570 59.729 58.200 -0.069 0.000 0.999 412 S CB -0.389 62.743 63.200 -0.114 0.000 0.905 412 S HN 0.837 nan 8.310 nan 0.000 0.439 413 D N -0.028 120.318 120.400 -0.090 0.000 2.395 413 D HA 0.096 4.736 4.640 0.000 0.000 0.226 413 D C 0.796 177.066 176.300 -0.051 0.000 1.146 413 D CA -0.007 53.951 54.000 -0.070 0.000 0.830 413 D CB -0.278 40.470 40.800 -0.086 0.000 0.958 413 D HN 0.414 nan 8.370 nan 0.000 0.501 414 M N 0.129 119.703 119.600 -0.043 0.000 2.560 414 M HA 0.127 4.607 4.480 0.000 0.000 0.297 414 M C 0.131 176.415 176.300 -0.026 0.000 1.201 414 M CA -0.493 54.789 55.300 -0.030 0.000 0.973 414 M CB 0.005 32.591 32.600 -0.023 0.000 1.401 414 M HN -0.115 nan 8.290 nan 0.000 0.497 415 N N 0.906 119.590 118.700 -0.026 0.000 2.236 415 N HA -0.100 4.640 4.740 0.000 0.000 0.238 415 N C 1.165 176.662 175.510 -0.021 0.000 1.244 415 N CA 2.439 55.477 53.050 -0.021 0.000 0.848 415 N CB 0.554 39.029 38.487 -0.021 0.000 1.094 415 N HN 0.651 nan 8.380 nan 0.000 0.448 416 G N 1.892 110.681 108.800 -0.018 0.000 3.639 416 G HA2 -0.364 3.596 3.960 0.000 0.000 0.224 416 G HA3 -0.364 3.596 3.960 0.000 0.000 0.224 416 G C 0.136 175.022 174.900 -0.023 0.000 1.339 416 G CA 0.857 45.946 45.100 -0.019 0.000 0.933 416 G HN 0.779 nan 8.290 nan 0.000 0.568 417 Q N 1.179 120.963 119.800 -0.027 0.000 2.593 417 Q HA 0.355 4.695 4.340 0.000 0.000 0.285 417 Q C 0.458 176.436 176.000 -0.037 0.000 1.185 417 Q CA 1.318 57.100 55.803 -0.034 0.000 1.012 417 Q CB -0.039 28.676 28.738 -0.038 0.000 1.322 417 Q HN 0.866 nan 8.270 nan 0.000 0.500 418 T N -2.769 111.756 114.554 -0.048 0.000 2.879 418 T HA 0.560 4.910 4.350 0.000 0.000 0.290 418 T C -0.552 174.102 174.700 -0.077 0.000 0.993 418 T CA -0.956 61.111 62.100 -0.055 0.000 0.975 418 T CB 1.086 69.925 68.868 -0.048 0.000 0.981 418 T HN 0.286 nan 8.240 nan 0.000 0.439 419 V N 3.598 123.457 119.914 -0.091 0.000 2.439 419 V HA 0.480 4.600 4.120 0.000 0.000 0.282 419 V C 0.445 176.457 176.094 -0.137 0.000 1.039 419 V CA -0.921 61.305 62.300 -0.124 0.000 0.913 419 V CB 1.363 33.127 31.823 -0.098 0.000 0.983 419 V HN 1.021 nan 8.190 nan 0.000 0.460 420 N N 4.792 123.402 118.700 -0.149 0.000 2.816 420 N HA 0.331 5.071 4.740 0.000 0.000 0.236 420 N C -0.523 174.947 175.510 -0.067 0.000 1.076 420 N CA -0.443 52.542 53.050 -0.108 0.000 0.902 420 N CB 0.651 39.088 38.487 -0.085 0.000 1.149 420 N HN 0.657 nan 8.380 nan 0.000 0.506 421 I N 3.316 123.877 120.570 -0.015 0.000 2.471 421 I HA -0.004 4.166 4.170 0.000 0.000 0.294 421 I C -0.044 176.180 176.117 0.179 0.000 1.123 421 I CA -0.112 61.316 61.300 0.213 0.000 1.336 421 I CB -0.347 37.694 38.000 0.069 0.000 1.430 421 I HN 0.448 nan 8.210 nan 0.000 0.533 422 D N 4.804 125.319 120.400 0.192 0.000 2.467 422 D HA 0.479 5.119 4.640 0.000 0.000 0.245 422 D C 0.875 177.261 176.300 0.143 0.000 1.038 422 D CA -0.790 53.290 54.000 0.133 0.000 1.038 422 D CB 1.231 42.075 40.800 0.075 0.000 1.278 422 D HN 0.312 nan 8.370 nan 0.000 0.564 423 A N 0.468 123.347 122.820 0.098 0.000 1.915 423 A HA -0.150 4.170 4.320 0.000 0.000 0.220 423 A C 2.135 179.772 177.584 0.088 0.000 1.198 423 A CA 3.313 55.397 52.037 0.079 0.000 0.647 423 A CB -1.480 17.552 19.000 0.053 0.000 0.825 423 A HN 0.770 nan 8.150 nan 0.000 0.456 424 A N -1.646 121.227 122.820 0.088 0.000 1.865 424 A HA -0.200 4.120 4.320 0.000 0.000 0.217 424 A C 2.174 179.852 177.584 0.156 0.000 1.191 424 A CA 1.682 53.772 52.037 0.089 0.000 0.623 424 A CB -1.021 18.014 19.000 0.059 0.000 0.826 424 A HN 0.760 nan 8.150 nan 0.000 0.444 425 Y N 0.348 120.650 120.300 0.005 0.000 2.030 425 Y HA -0.292 4.258 4.550 0.000 0.000 0.274 425 Y C 2.510 178.415 175.900 0.008 0.000 1.153 425 Y CA 1.751 59.852 58.100 0.000 0.000 1.115 425 Y CB -0.217 38.238 38.460 -0.008 0.000 0.969 425 Y HN 0.155 nan 8.280 nan 0.000 0.488 426 V N 0.658 120.619 119.914 0.079 0.000 2.233 426 V HA -0.411 3.709 4.120 0.000 0.000 0.247 426 V C 2.695 178.781 176.094 -0.013 0.000 1.050 426 V CA 1.975 64.240 62.300 -0.058 0.000 1.010 426 V CB -1.612 30.208 31.823 -0.005 0.000 0.637 426 V HN 0.621 nan 8.190 nan 0.000 0.444 427 A N -0.435 122.404 122.820 0.033 0.000 2.054 427 A HA -0.356 3.965 4.320 0.000 0.000 0.223 427 A C 2.127 179.729 177.584 0.029 0.000 1.169 427 A CA 2.400 54.455 52.037 0.030 0.000 0.655 427 A CB -0.595 18.428 19.000 0.039 0.000 0.812 427 A HN 0.754 nan 8.150 nan 0.000 0.462 428 D N -0.891 119.538 120.400 0.049 0.000 2.394 428 D HA 0.072 4.712 4.640 0.000 0.000 0.237 428 D C 2.158 178.469 176.300 0.019 0.000 1.028 428 D CA 1.043 55.075 54.000 0.054 0.000 0.937 428 D CB -0.273 40.592 40.800 0.108 0.000 1.072 428 D HN 0.270 nan 8.370 nan 0.000 0.457 429 A N 1.119 123.932 122.820 -0.012 0.000 2.067 429 A HA -0.185 4.135 4.320 0.000 0.000 0.224 429 A C 2.502 180.044 177.584 -0.069 0.000 1.172 429 A CA 1.437 53.423 52.037 -0.084 0.000 0.662 429 A CB -0.844 17.986 19.000 -0.282 0.000 0.814 429 A HN 0.466 nan 8.150 nan 0.000 0.468 430 L N -2.159 119.033 121.223 -0.051 0.000 2.416 430 L HA 0.268 4.608 4.340 0.000 0.000 0.216 430 L C 1.561 178.422 176.870 -0.015 0.000 1.098 430 L CA 0.269 55.088 54.840 -0.035 0.000 0.840 430 L CB -1.036 41.005 42.059 -0.029 0.000 0.981 430 L HN 0.665 nan 8.230 nan 0.000 0.462 431 G N 1.028 109.825 108.800 -0.005 0.000 2.697 431 G HA2 -0.240 3.720 3.960 0.000 0.000 0.240 431 G HA3 -0.240 3.720 3.960 0.000 0.000 0.240 431 G C -0.382 174.522 174.900 0.006 0.000 1.346 431 G CA -0.477 44.624 45.100 0.002 0.000 0.887 431 G HN 0.302 nan 8.290 nan 0.000 0.569 432 E N -1.225 118.980 120.200 0.007 0.000 2.283 432 E HA 0.503 4.853 4.350 0.000 0.000 0.267 432 E C 0.232 176.839 176.600 0.012 0.000 1.045 432 E CA -0.848 55.558 56.400 0.010 0.000 0.884 432 E CB 1.926 31.632 29.700 0.010 0.000 1.106 432 E HN 0.415 nan 8.360 nan 0.000 0.408 433 V N 2.232 122.156 119.914 0.017 0.000 2.775 433 V HA 0.092 4.212 4.120 0.000 0.000 0.299 433 V C 0.233 176.339 176.094 0.020 0.000 1.062 433 V CA -0.218 62.095 62.300 0.021 0.000 1.063 433 V CB 1.335 33.176 31.823 0.029 0.000 0.994 433 V HN 0.373 nan 8.190 nan 0.000 0.483 434 V N 3.740 123.667 119.914 0.021 0.000 3.093 434 V HA 0.729 4.849 4.120 0.000 0.000 0.320 434 V C -0.137 175.972 176.094 0.025 0.000 1.093 434 V CA -0.458 61.853 62.300 0.019 0.000 1.016 434 V CB 1.819 33.652 31.823 0.017 0.000 1.096 434 V HN 1.011 nan 8.190 nan 0.000 0.452 435 E N 0.536 120.750 120.200 0.024 0.000 2.398 435 E HA 0.169 4.519 4.350 0.000 0.000 0.280 435 E C -0.978 175.640 176.600 0.030 0.000 1.122 435 E CA -0.712 55.706 56.400 0.030 0.000 0.873 435 E CB 1.164 30.883 29.700 0.032 0.000 1.294 435 E HN 0.700 nan 8.360 nan 0.000 0.435 436 N N 1.915 120.637 118.700 0.037 0.000 2.708 436 N HA -0.266 4.474 4.740 0.000 0.000 0.251 436 N C 0.818 176.352 175.510 0.039 0.000 1.017 436 N CA 1.498 54.573 53.050 0.041 0.000 0.742 436 N CB -0.753 37.755 38.487 0.035 0.000 0.943 436 N HN 0.688 nan 8.380 nan 0.000 0.539 437 E N 1.302 121.526 120.200 0.041 0.000 2.055 437 E HA -0.304 4.046 4.350 0.000 0.000 0.209 437 E C 1.120 177.740 176.600 0.032 0.000 1.036 437 E CA 2.189 58.608 56.400 0.031 0.000 0.849 437 E CB -0.149 29.578 29.700 0.044 0.000 0.767 437 E HN 0.559 nan 8.360 nan 0.000 0.461 438 D N 0.897 121.358 120.400 0.102 0.000 1.578 438 D HA -0.291 4.349 4.640 0.000 0.000 0.352 438 D C 1.789 178.140 176.300 0.085 0.000 1.573 438 D CA 1.750 55.870 54.000 0.201 0.000 1.287 438 D CB -0.934 40.029 40.800 0.272 0.000 2.473 438 D HN 0.457 nan 8.370 nan 0.000 0.758 439 L N -1.293 120.017 121.223 0.145 0.000 6.593 439 L HA -0.430 3.910 4.340 0.000 0.000 0.053 439 L C 2.301 179.179 176.870 0.014 0.000 1.816 439 L CA 1.561 56.448 54.840 0.079 0.000 1.701 439 L CB -1.977 40.102 42.059 0.033 0.000 2.696 439 L HN 0.679 nan 8.230 nan 0.000 1.037 440 S N 0.383 116.066 115.700 -0.028 0.000 2.068 440 S HA -0.404 4.066 4.470 0.000 0.000 0.498 440 S C 1.373 175.892 174.600 -0.135 0.000 0.963 440 S CA 2.398 60.557 58.200 -0.068 0.000 3.049 440 S CB -0.956 62.195 63.200 -0.082 0.000 2.163 440 S HN 0.584 nan 8.310 nan 0.000 0.541 441 R N 1.075 121.401 120.500 -0.290 0.000 2.295 441 R HA -0.164 4.176 4.340 0.000 0.000 0.265 441 R C 1.605 177.628 176.300 -0.461 0.000 1.203 441 R CA 1.889 57.705 56.100 -0.473 0.000 1.023 441 R CB -0.961 28.851 30.300 -0.813 0.000 0.880 441 R HN 0.667 nan 8.270 nan 0.000 0.481 442 F N -0.697 119.255 119.950 0.003 0.000 2.706 442 F HA 0.385 4.912 4.527 0.000 0.000 0.313 442 F C 0.870 176.672 175.800 0.003 0.000 1.096 442 F CA -0.611 57.391 58.000 0.003 0.000 1.219 442 F CB 0.418 39.419 39.000 0.003 0.000 1.051 442 F HN -0.210 nan 8.300 nan 0.000 0.568 443 I N 1.003 121.650 120.570 0.128 0.000 2.603 443 I HA 0.436 4.606 4.170 0.000 0.000 0.300 443 I C -0.569 175.577 176.117 0.048 0.000 1.017 443 I CA -1.010 60.342 61.300 0.087 0.000 1.098 443 I CB 2.653 40.696 38.000 0.071 0.000 1.279 443 I HN -0.077 nan 8.210 nan 0.000 0.437 444 L N 0.000 121.248 121.223 0.042 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.856 54.840 0.027 0.000 0.813 444 L CB 0.000 42.075 42.059 0.026 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502