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 2pbk_1_A DATA FIRST_RESID 3 DATA SEQUENCE QGLYVGGFVD VVSCPKLEQE LYLDPDQVTD YLPVTEPLPI TIEHLPETEV DATA SEQUENCE GWTLGLFQVS HGIFCTGAIT SPAFLELASR LADTSHVARA PVKNLPKEPL DATA SEQUENCE LEILHTWLPG LSLSSIHPRE LSQTPSGPVF QHVSLCALGR RRGTVAVYGH DATA SEQUENCE DAEWVVSRFS SVSKSERAHI LQHVSSCRLE DLSTPNFVSP LETLMAKAID DATA SEQUENCE AGFIRDRLDL LKTDRGVASI LSPVYLKA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.032 176.000 0.054 0.000 1.003 3 Q CA 0.000 55.776 55.803 -0.044 0.000 1.022 3 Q CB 0.000 28.705 28.738 -0.054 0.000 1.108 4 G N 1.394 110.251 108.800 0.095 0.000 2.491 4 G HA2 0.316 4.269 3.960 -0.011 0.000 0.238 4 G HA3 0.316 4.269 3.960 -0.011 0.000 0.238 4 G C -0.771 174.179 174.900 0.083 0.000 1.277 4 G CA -0.132 44.962 45.100 -0.010 0.000 0.851 4 G HN 0.189 nan 8.290 nan 0.000 0.573 5 L N 1.871 123.038 121.223 -0.094 0.000 2.316 5 L HA 0.496 4.829 4.340 -0.011 0.000 0.280 5 L C -1.017 175.766 176.870 -0.145 0.000 1.006 5 L CA -0.918 53.916 54.840 -0.011 0.000 0.836 5 L CB 0.775 42.850 42.059 0.026 0.000 1.221 5 L HN 0.537 nan 8.230 nan 0.000 0.418 6 Y N 3.151 123.525 120.300 0.125 0.000 2.496 6 Y HA 0.636 5.177 4.550 -0.016 0.000 0.331 6 Y C -0.104 175.875 175.900 0.130 0.000 1.140 6 Y CA -0.506 57.670 58.100 0.126 0.000 1.166 6 Y CB 2.117 40.661 38.460 0.141 0.000 1.249 6 Y HN 0.244 nan 8.280 nan 0.000 0.479 7 V N 1.040 121.089 119.914 0.224 0.000 2.841 7 V HA 0.953 5.066 4.120 -0.011 0.000 0.310 7 V C -0.675 175.391 176.094 -0.046 0.000 1.090 7 V CA -0.283 62.023 62.300 0.011 0.000 0.930 7 V CB 1.802 33.551 31.823 -0.123 0.000 1.014 7 V HN 0.877 nan 8.190 nan 0.000 0.425 8 G N 2.570 111.298 108.800 -0.120 0.000 2.619 8 G HA2 0.898 4.851 3.960 -0.011 0.000 0.296 8 G HA3 0.898 4.851 3.960 -0.011 0.000 0.296 8 G C -0.420 174.206 174.900 -0.457 0.000 1.334 8 G CA -0.261 44.651 45.100 -0.314 0.000 0.934 8 G HN 1.683 nan 8.290 nan 0.000 0.476 9 G N -1.063 107.037 108.800 -1.168 0.000 2.328 9 G HA2 0.450 4.403 3.960 -0.011 0.000 0.299 9 G HA3 0.450 4.403 3.960 -0.011 0.000 0.299 9 G C -1.406 172.915 174.900 -0.963 0.000 1.435 9 G CA -1.017 43.574 45.100 -0.847 0.000 0.865 9 G HN 0.549 nan 8.290 nan 0.000 0.601 10 F N 0.440 120.232 119.950 -0.263 0.000 2.443 10 F HA 0.388 4.909 4.527 -0.011 0.000 0.353 10 F C 1.849 177.589 175.800 -0.100 0.000 1.101 10 F CA 0.406 58.348 58.000 -0.096 0.000 1.226 10 F CB 1.875 40.934 39.000 0.098 0.000 1.140 10 F HN 0.395 nan 8.300 nan 0.000 0.557 11 V N -1.743 118.210 119.914 0.065 0.000 3.660 11 V HA 0.265 4.378 4.120 -0.011 0.000 0.276 11 V C -0.402 175.743 176.094 0.084 0.000 1.317 11 V CA 0.349 62.673 62.300 0.040 0.000 1.097 11 V CB -0.124 31.676 31.823 -0.038 0.000 0.863 11 V HN 0.752 nan 8.190 nan 0.000 0.438 12 D N -0.905 119.581 120.400 0.143 0.000 2.886 12 D HA 0.525 5.158 4.640 -0.011 0.000 0.216 12 D C -1.501 174.836 176.300 0.061 0.000 1.256 12 D CA -0.240 53.812 54.000 0.086 0.000 0.844 12 D CB 2.570 43.400 40.800 0.050 0.000 1.669 12 D HN -0.040 nan 8.370 nan 0.000 0.513 13 V N 4.408 124.275 119.914 -0.079 0.000 2.378 13 V HA 0.180 4.293 4.120 -0.011 0.000 0.288 13 V C 1.624 177.573 176.094 -0.242 0.000 1.016 13 V CA -0.581 61.523 62.300 -0.325 0.000 0.840 13 V CB 1.325 32.891 31.823 -0.427 0.000 0.994 13 V HN 0.654 nan 8.190 nan 0.000 0.431 14 V N 2.494 122.256 119.914 -0.253 0.000 2.490 14 V HA -0.121 3.992 4.120 -0.011 0.000 0.250 14 V C 2.153 178.189 176.094 -0.096 0.000 1.061 14 V CA 2.135 64.367 62.300 -0.114 0.000 1.064 14 V CB -0.830 30.950 31.823 -0.072 0.000 0.670 14 V HN 0.912 nan 8.190 nan 0.000 0.461 15 S N -0.741 114.848 115.700 -0.186 0.000 2.481 15 S HA -0.014 4.449 4.470 -0.011 0.000 0.231 15 S C 1.057 175.617 174.600 -0.066 0.000 0.996 15 S CA 0.448 58.581 58.200 -0.110 0.000 0.942 15 S CB -1.430 61.693 63.200 -0.129 0.000 0.768 15 S HN 0.668 nan 8.310 nan 0.000 0.520 16 C N 4.734 123.990 119.300 -0.073 0.000 2.662 16 C HA 0.397 4.850 4.460 -0.011 0.000 0.420 16 C C -1.851 173.136 174.990 -0.005 0.000 1.314 16 C CA -1.462 57.536 59.018 -0.032 0.000 1.963 16 C CB -0.052 27.671 27.740 -0.028 0.000 2.686 16 C HN 0.438 nan 8.230 nan 0.000 0.609 17 P HA 0.255 nan 4.420 nan 0.000 0.282 17 P C -1.141 176.163 177.300 0.006 0.000 1.262 17 P CA -0.126 62.972 63.100 -0.004 0.000 0.773 17 P CB 0.481 32.175 31.700 -0.009 0.000 0.879 18 K N 3.104 123.510 120.400 0.010 0.000 2.263 18 K HA 0.328 4.641 4.320 -0.011 0.000 0.272 18 K C 1.120 177.717 176.600 -0.005 0.000 1.033 18 K CA -0.343 55.961 56.287 0.028 0.000 0.884 18 K CB 1.060 33.619 32.500 0.099 0.000 1.107 18 K HN 0.307 nan 8.250 nan 0.000 0.460 19 L N 0.942 122.167 121.223 0.003 0.000 2.249 19 L HA 0.081 4.415 4.340 -0.011 0.000 0.207 19 L C 0.076 176.945 176.870 -0.003 0.000 1.090 19 L CA 0.831 55.668 54.840 -0.005 0.000 0.802 19 L CB 0.043 42.103 42.059 0.003 0.000 0.947 19 L HN 0.577 nan 8.230 nan 0.000 0.453 20 E N 0.732 120.938 120.200 0.009 0.000 2.115 20 E HA 0.107 4.451 4.350 -0.011 0.000 0.282 20 E C 0.187 176.796 176.600 0.014 0.000 0.987 20 E CA -0.221 56.186 56.400 0.010 0.000 0.797 20 E CB 1.384 31.092 29.700 0.012 0.000 1.086 20 E HN 0.205 nan 8.360 nan 0.000 0.397 21 Q N 1.993 121.800 119.800 0.011 0.000 2.181 21 Q HA -0.241 4.092 4.340 -0.011 0.000 0.205 21 Q C 1.735 177.740 176.000 0.009 0.000 0.980 21 Q CA 1.716 57.532 55.803 0.022 0.000 0.862 21 Q CB -0.045 28.707 28.738 0.024 0.000 0.905 21 Q HN 0.625 nan 8.270 nan 0.000 0.429 22 E N 0.487 120.661 120.200 -0.043 0.000 2.333 22 E HA -0.165 4.179 4.350 -0.011 0.000 0.198 22 E C 1.497 177.997 176.600 -0.167 0.000 1.007 22 E CA 0.773 57.050 56.400 -0.204 0.000 0.845 22 E CB -0.156 29.453 29.700 -0.152 0.000 0.766 22 E HN 0.356 nan 8.360 nan 0.000 0.507 23 L N 0.089 121.285 121.223 -0.045 0.000 2.567 23 L HA 0.142 4.475 4.340 -0.011 0.000 0.225 23 L C 0.510 177.404 176.870 0.040 0.000 1.119 23 L CA -0.478 54.354 54.840 -0.014 0.000 0.871 23 L CB -0.035 42.033 42.059 0.016 0.000 1.036 23 L HN 0.181 nan 8.230 nan 0.000 0.459 24 Y N 1.728 121.987 120.300 -0.068 0.000 2.442 24 Y HA 0.292 4.835 4.550 -0.011 0.000 0.330 24 Y C -0.372 175.509 175.900 -0.031 0.000 1.129 24 Y CA -0.454 57.622 58.100 -0.039 0.000 1.365 24 Y CB 0.395 38.836 38.460 -0.032 0.000 1.233 24 Y HN -0.107 nan 8.280 nan 0.000 0.529 25 L N 6.875 127.725 121.223 -0.622 0.000 2.345 25 L HA 0.241 4.574 4.340 -0.011 0.000 0.274 25 L C -0.675 175.697 176.870 -0.830 0.000 0.999 25 L CA -0.830 53.687 54.840 -0.537 0.000 0.849 25 L CB 1.153 43.102 42.059 -0.183 0.000 1.220 25 L HN 0.583 nan 8.230 nan 0.000 0.422 26 D N 5.485 125.414 120.400 -0.785 0.000 2.358 26 D HA 0.118 4.751 4.640 -0.011 0.000 0.258 26 D C -1.597 174.614 176.300 -0.148 0.000 1.223 26 D CA -1.790 51.935 54.000 -0.458 0.000 0.886 26 D CB 1.804 42.526 40.800 -0.129 0.000 1.120 26 D HN 0.189 nan 8.370 nan 0.000 0.482 27 P HA -0.101 nan 4.420 nan 0.000 0.218 27 P C 0.515 177.828 177.300 0.021 0.000 1.148 27 P CA 0.848 63.947 63.100 -0.001 0.000 0.822 27 P CB 0.366 32.078 31.700 0.019 0.000 0.784 28 D N -1.620 118.795 120.400 0.025 0.000 2.347 28 D HA -0.063 4.570 4.640 -0.011 0.000 0.215 28 D C 1.900 178.216 176.300 0.026 0.000 0.976 28 D CA 0.774 54.791 54.000 0.028 0.000 0.884 28 D CB -0.023 40.799 40.800 0.038 0.000 0.915 28 D HN 0.212 nan 8.370 nan 0.000 0.526 29 Q N -0.211 119.611 119.800 0.036 0.000 2.387 29 Q HA 0.031 4.365 4.340 -0.011 0.000 0.212 29 Q C 2.432 178.511 176.000 0.132 0.000 0.925 29 Q CA 0.403 56.247 55.803 0.068 0.000 0.901 29 Q CB -0.193 28.591 28.738 0.077 0.000 1.020 29 Q HN 0.324 nan 8.270 nan 0.000 0.545 30 V N -0.965 119.037 119.914 0.146 0.000 2.913 30 V HA -0.117 3.996 4.120 -0.011 0.000 0.260 30 V C 2.200 178.418 176.094 0.207 0.000 1.098 30 V CA 2.042 64.511 62.300 0.281 0.000 1.121 30 V CB -1.248 30.738 31.823 0.272 0.000 0.714 30 V HN 0.250 nan 8.190 nan 0.000 0.487 31 T N 0.172 114.772 114.554 0.077 0.000 2.803 31 T HA -0.277 4.066 4.350 -0.011 0.000 0.269 31 T C 1.563 176.224 174.700 -0.066 0.000 1.052 31 T CA 2.162 64.276 62.100 0.022 0.000 1.136 31 T CB -0.719 68.150 68.868 0.002 0.000 0.864 31 T HN 0.624 nan 8.240 nan 0.000 0.467 32 D N -0.817 119.443 120.400 -0.233 0.000 2.348 32 D HA 0.027 4.660 4.640 -0.011 0.000 0.216 32 D C 0.500 176.413 176.300 -0.645 0.000 0.970 32 D CA 0.732 54.419 54.000 -0.521 0.000 0.889 32 D CB -0.032 40.238 40.800 -0.884 0.000 0.912 32 D HN 0.667 nan 8.370 nan 0.000 0.524 33 Y N -1.245 119.106 120.300 0.084 0.000 2.588 33 Y HA 0.362 4.904 4.550 -0.012 0.000 0.247 33 Y C 0.150 176.182 175.900 0.220 0.000 1.157 33 Y CA -0.442 57.741 58.100 0.137 0.000 1.215 33 Y CB 0.874 39.399 38.460 0.108 0.000 1.245 33 Y HN -0.228 nan 8.280 nan 0.000 0.534 34 L N 1.787 123.135 121.223 0.208 0.000 2.354 34 L HA 0.567 4.900 4.340 -0.011 0.000 0.264 34 L C -2.423 174.466 176.870 0.031 0.000 1.008 34 L CA -2.091 52.801 54.840 0.085 0.000 0.819 34 L CB 2.197 44.291 42.059 0.058 0.000 1.339 34 L HN -0.162 nan 8.230 nan 0.000 0.420 35 P HA 0.241 nan 4.420 nan 0.000 0.279 35 P C -1.051 176.129 177.300 -0.200 0.000 1.252 35 P CA -0.410 62.587 63.100 -0.172 0.000 0.811 35 P CB 1.596 33.169 31.700 -0.212 0.000 1.035 36 V N 2.125 121.853 119.914 -0.309 0.000 2.350 36 V HA 0.183 4.296 4.120 -0.011 0.000 0.276 36 V C 1.525 177.433 176.094 -0.309 0.000 1.028 36 V CA 0.196 62.372 62.300 -0.207 0.000 0.860 36 V CB 0.575 32.318 31.823 -0.133 0.000 0.990 36 V HN 0.845 nan 8.190 nan 0.000 0.453 37 T N 0.467 114.891 114.554 -0.217 0.000 2.990 37 T HA 0.119 4.462 4.350 -0.011 0.000 0.249 37 T C 0.603 175.314 174.700 0.019 0.000 1.039 37 T CA -0.100 61.886 62.100 -0.191 0.000 1.036 37 T CB 0.016 68.712 68.868 -0.287 0.000 0.994 37 T HN 0.766 nan 8.240 nan 0.000 0.489 38 E N 3.528 123.727 120.200 -0.001 0.000 2.413 38 E HA 0.234 4.578 4.350 -0.011 0.000 0.263 38 E C -2.486 174.130 176.600 0.026 0.000 1.015 38 E CA -2.030 54.376 56.400 0.011 0.000 0.916 38 E CB -0.073 29.630 29.700 0.005 0.000 0.947 38 E HN 0.156 nan 8.360 nan 0.000 0.440 39 P HA 0.059 nan 4.420 nan 0.000 0.271 39 P C -0.723 176.710 177.300 0.222 0.000 1.226 39 P CA 0.221 63.372 63.100 0.085 0.000 0.765 39 P CB 0.494 32.114 31.700 -0.133 0.000 0.835 40 L N 5.893 127.293 121.223 0.295 0.000 2.334 40 L HA 0.482 4.815 4.340 -0.011 0.000 0.275 40 L C -2.166 174.919 176.870 0.359 0.000 1.036 40 L CA -2.789 52.237 54.840 0.311 0.000 0.807 40 L CB 1.499 43.659 42.059 0.168 0.000 1.231 40 L HN 0.129 nan 8.230 nan 0.000 0.438 41 P HA 0.174 nan 4.420 nan 0.000 0.271 41 P C -0.808 176.380 177.300 -0.188 0.000 1.218 41 P CA 0.129 63.076 63.100 -0.256 0.000 0.780 41 P CB 0.575 32.124 31.700 -0.251 0.000 0.901 42 I N 2.133 122.492 120.570 -0.351 0.000 2.339 42 I HA 0.329 4.493 4.170 -0.011 0.000 0.290 42 I C 0.909 176.807 176.117 -0.364 0.000 0.994 42 I CA -0.233 60.904 61.300 -0.273 0.000 1.191 42 I CB 1.514 39.365 38.000 -0.249 0.000 1.343 42 I HN 0.376 nan 8.210 nan 0.000 0.458 43 T N 3.775 118.134 114.554 -0.324 0.000 2.807 43 T HA 0.696 5.039 4.350 -0.011 0.000 0.277 43 T C -0.392 174.106 174.700 -0.337 0.000 1.006 43 T CA -0.814 61.077 62.100 -0.350 0.000 1.006 43 T CB 1.812 70.441 68.868 -0.397 0.000 1.274 43 T HN 0.292 nan 8.240 nan 0.000 0.569 44 I N 1.732 122.131 120.570 -0.285 0.000 2.362 44 I HA 0.332 4.495 4.170 -0.011 0.000 0.289 44 I C 0.068 176.068 176.117 -0.194 0.000 0.994 44 I CA -0.586 60.560 61.300 -0.256 0.000 1.158 44 I CB 1.219 39.103 38.000 -0.193 0.000 1.315 44 I HN 0.789 nan 8.210 nan 0.000 0.451 45 E N 6.555 126.614 120.200 -0.235 0.000 2.539 45 E HA -0.273 4.070 4.350 -0.011 0.000 0.253 45 E C 0.038 176.593 176.600 -0.075 0.000 1.145 45 E CA 0.748 57.055 56.400 -0.154 0.000 0.738 45 E CB -1.404 28.289 29.700 -0.011 0.000 1.308 45 E HN 0.839 nan 8.360 nan 0.000 0.409 46 H N -3.503 115.564 119.070 -0.005 0.000 2.921 46 H HA -0.230 4.320 4.556 -0.011 0.000 0.281 46 H C 0.704 176.005 175.328 -0.045 0.000 1.165 46 H CA 1.419 57.469 56.048 0.005 0.000 1.151 46 H CB -1.958 27.866 29.762 0.104 0.000 1.311 46 H HN 0.288 nan 8.280 nan 0.000 0.361 47 L N 2.162 123.379 121.223 -0.010 0.000 2.395 47 L HA 0.270 4.603 4.340 -0.011 0.000 0.269 47 L C -1.290 175.540 176.870 -0.067 0.000 1.133 47 L CA -1.660 53.169 54.840 -0.019 0.000 0.812 47 L CB 0.433 42.482 42.059 -0.016 0.000 1.125 47 L HN -0.107 nan 8.230 nan 0.000 0.452 48 P HA 0.058 nan 4.420 nan 0.000 0.274 48 P C -0.447 176.793 177.300 -0.099 0.000 1.237 48 P CA -0.155 62.902 63.100 -0.072 0.000 0.793 48 P CB 0.700 32.372 31.700 -0.046 0.000 0.977 49 E N -1.617 118.517 120.200 -0.111 0.000 3.070 49 E HA -0.165 4.178 4.350 -0.011 0.000 0.285 49 E C -0.059 176.417 176.600 -0.207 0.000 0.972 49 E CA 1.195 57.507 56.400 -0.146 0.000 0.915 49 E CB -2.304 27.300 29.700 -0.160 0.000 1.466 49 E HN 0.742 nan 8.360 nan 0.000 0.432 50 T N -2.566 111.907 114.554 -0.136 0.000 3.331 50 T HA 0.230 4.573 4.350 -0.011 0.000 0.282 50 T C 0.045 174.731 174.700 -0.023 0.000 1.010 50 T CA -0.550 61.536 62.100 -0.024 0.000 0.928 50 T CB 0.215 69.065 68.868 -0.031 0.000 1.154 50 T HN 0.068 nan 8.240 nan 0.000 0.516 51 E N 1.369 121.515 120.200 -0.089 0.000 2.366 51 E HA 0.225 4.568 4.350 -0.011 0.000 0.266 51 E C 1.087 177.539 176.600 -0.246 0.000 1.015 51 E CA -0.125 56.122 56.400 -0.254 0.000 0.906 51 E CB 1.447 30.962 29.700 -0.308 0.000 0.979 51 E HN 0.419 nan 8.360 nan 0.000 0.443 52 V N 0.133 119.773 119.914 -0.457 0.000 3.604 52 V HA 0.489 4.602 4.120 -0.011 0.000 0.277 52 V C 0.600 176.427 176.094 -0.446 0.000 1.399 52 V CA 0.602 62.560 62.300 -0.570 0.000 1.034 52 V CB 0.590 31.749 31.823 -1.105 0.000 0.824 52 V HN 0.677 nan 8.190 nan 0.000 0.439 53 G N -0.942 107.530 108.800 -0.547 0.000 2.364 53 G HA2 0.444 4.397 3.960 -0.011 0.000 0.286 53 G HA3 0.444 4.397 3.960 -0.011 0.000 0.286 53 G C -2.540 171.903 174.900 -0.762 0.000 1.241 53 G CA -0.532 44.274 45.100 -0.491 0.000 0.887 53 G HN 0.267 nan 8.290 nan 0.000 0.484 54 W N 0.457 121.728 121.300 -0.049 0.000 3.138 54 W HA 0.551 5.203 4.660 -0.013 0.000 0.331 54 W C 0.479 176.987 176.519 -0.017 0.000 1.166 54 W CA -0.445 56.884 57.345 -0.027 0.000 1.212 54 W CB 1.997 31.449 29.460 -0.014 0.000 1.399 54 W HN 0.729 nan 8.180 nan 0.000 0.514 55 T N -0.243 114.451 114.554 0.234 0.000 2.926 55 T HA 0.256 4.600 4.350 -0.011 0.000 0.307 55 T C 0.439 175.237 174.700 0.163 0.000 1.059 55 T CA -0.137 62.041 62.100 0.129 0.000 1.122 55 T CB 0.904 69.802 68.868 0.050 0.000 0.972 55 T HN 0.523 nan 8.240 nan 0.000 0.545 56 L N 1.277 122.592 121.223 0.154 0.000 2.609 56 L HA 0.453 4.786 4.340 -0.011 0.000 0.230 56 L C 1.262 178.288 176.870 0.261 0.000 1.087 56 L CA -0.011 54.954 54.840 0.208 0.000 0.874 56 L CB 0.112 42.309 42.059 0.230 0.000 1.114 56 L HN 1.037 nan 8.230 nan 0.000 0.488 57 G N 0.430 109.276 108.800 0.077 0.000 2.498 57 G HA2 0.437 4.390 3.960 -0.011 0.000 0.301 57 G HA3 0.437 4.390 3.960 -0.011 0.000 0.301 57 G C -2.389 172.188 174.900 -0.539 0.000 1.577 57 G CA -0.455 44.433 45.100 -0.352 0.000 0.868 57 G HN -0.200 nan 8.290 nan 0.000 0.599 58 L N 1.274 122.009 121.223 -0.814 0.000 2.325 58 L HA 0.881 5.214 4.340 -0.011 0.000 0.281 58 L C -1.332 175.087 176.870 -0.752 0.000 1.004 58 L CA -0.999 53.474 54.840 -0.611 0.000 0.823 58 L CB 0.922 42.659 42.059 -0.537 0.000 1.236 58 L HN 0.412 nan 8.230 nan 0.000 0.415 59 F N 2.146 122.045 119.950 -0.085 0.000 2.551 59 F HA 0.485 5.005 4.527 -0.012 0.000 0.316 59 F C 0.122 175.923 175.800 0.002 0.000 1.089 59 F CA -0.678 57.309 58.000 -0.020 0.000 0.915 59 F CB 1.770 40.795 39.000 0.042 0.000 1.186 59 F HN 0.370 nan 8.300 nan 0.000 0.456 60 Q N 2.984 122.900 119.800 0.193 0.000 2.288 60 Q HA 0.579 4.912 4.340 -0.011 0.000 0.258 60 Q C -0.936 175.159 176.000 0.159 0.000 0.957 60 Q CA -0.517 55.377 55.803 0.151 0.000 0.919 60 Q CB 1.159 29.959 28.738 0.103 0.000 1.185 60 Q HN 0.664 nan 8.270 nan 0.000 0.408 61 V N 0.433 120.449 119.914 0.170 0.000 3.155 61 V HA 0.483 4.596 4.120 -0.011 0.000 0.313 61 V C 0.914 177.095 176.094 0.146 0.000 1.162 61 V CA 0.009 62.389 62.300 0.133 0.000 1.048 61 V CB 1.284 33.171 31.823 0.108 0.000 1.092 61 V HN 0.918 nan 8.190 nan 0.000 0.447 62 S N -0.574 115.195 115.700 0.115 0.000 2.400 62 S HA -0.277 4.186 4.470 -0.011 0.000 0.232 62 S C 1.685 176.366 174.600 0.136 0.000 1.025 62 S CA 2.153 60.414 58.200 0.102 0.000 0.993 62 S CB -0.862 62.382 63.200 0.073 0.000 0.808 62 S HN 1.106 nan 8.310 nan 0.000 0.478 63 H N 1.628 120.745 119.070 0.078 0.000 2.551 63 H HA 0.446 4.995 4.556 -0.011 0.000 0.266 63 H C 1.018 176.314 175.328 -0.053 0.000 0.964 63 H CA 0.580 56.615 56.048 -0.021 0.000 1.180 63 H CB 0.080 29.794 29.762 -0.080 0.000 1.408 63 H HN 0.633 nan 8.280 nan 0.000 0.563 64 G N -0.721 108.180 108.800 0.168 0.000 2.441 64 G HA2 0.071 4.025 3.960 -0.011 0.000 0.222 64 G HA3 0.071 4.025 3.960 -0.011 0.000 0.222 64 G C -1.430 173.658 174.900 0.313 0.000 1.254 64 G CA -0.359 44.838 45.100 0.161 0.000 0.959 64 G HN 0.073 nan 8.290 nan 0.000 0.474 65 I N 0.865 121.634 120.570 0.332 0.000 2.389 65 I HA 0.548 4.711 4.170 -0.011 0.000 0.288 65 I C -1.120 175.124 176.117 0.211 0.000 0.999 65 I CA -0.544 60.882 61.300 0.209 0.000 1.129 65 I CB 1.790 39.816 38.000 0.044 0.000 1.288 65 I HN 0.398 nan 8.210 nan 0.000 0.444 66 F N 6.999 126.904 119.950 -0.076 0.000 2.469 66 F HA 0.584 5.103 4.527 -0.013 0.000 0.332 66 F C -0.361 175.344 175.800 -0.158 0.000 1.103 66 F CA -0.613 57.178 58.000 -0.348 0.000 0.979 66 F CB 1.229 39.913 39.000 -0.527 0.000 1.137 66 F HN 0.469 nan 8.300 nan 0.000 0.463 67 C N 5.483 124.300 119.300 -0.805 0.000 2.417 67 C HA 0.859 5.312 4.460 -0.011 0.000 0.324 67 C C -0.380 174.276 174.990 -0.557 0.000 1.240 67 C CA -0.004 58.725 59.018 -0.481 0.000 1.632 67 C CB 0.301 27.806 27.740 -0.390 0.000 2.241 67 C HN 0.980 nan 8.230 nan 0.000 0.499 68 T N 2.649 117.131 114.554 -0.120 0.000 2.887 68 T HA 0.900 5.243 4.350 -0.011 0.000 0.288 68 T C -0.176 174.558 174.700 0.056 0.000 1.021 68 T CA -0.249 61.856 62.100 0.009 0.000 1.000 68 T CB 1.752 70.759 68.868 0.231 0.000 1.034 68 T HN 1.463 nan 8.240 nan 0.000 0.467 69 G N -0.272 108.587 108.800 0.098 0.000 2.677 69 G HA2 0.732 4.685 3.960 -0.011 0.000 0.291 69 G HA3 0.732 4.685 3.960 -0.011 0.000 0.291 69 G C -1.674 173.310 174.900 0.140 0.000 1.435 69 G CA -0.627 44.535 45.100 0.104 0.000 0.826 69 G HN 1.095 nan 8.290 nan 0.000 0.491 70 A N 0.545 123.412 122.820 0.079 0.000 2.343 70 A HA 0.712 5.025 4.320 -0.011 0.000 0.316 70 A C -0.589 176.973 177.584 -0.038 0.000 1.104 70 A CA -0.594 51.413 52.037 -0.049 0.000 0.768 70 A CB 0.939 19.883 19.000 -0.093 0.000 1.213 70 A HN 0.563 nan 8.150 nan 0.000 0.456 71 I N 3.756 124.291 120.570 -0.059 0.000 2.297 71 I HA 0.260 4.423 4.170 -0.011 0.000 0.291 71 I C 1.171 177.269 176.117 -0.031 0.000 1.033 71 I CA 0.231 61.503 61.300 -0.046 0.000 1.253 71 I CB 0.272 38.290 38.000 0.029 0.000 1.396 71 I HN 0.820 nan 8.210 nan 0.000 0.476 72 T N 0.244 114.778 114.554 -0.033 0.000 3.004 72 T HA 0.069 4.413 4.350 -0.011 0.000 0.266 72 T C 0.799 175.511 174.700 0.020 0.000 0.986 72 T CA -0.200 61.906 62.100 0.010 0.000 0.902 72 T CB 0.173 69.085 68.868 0.075 0.000 1.118 72 T HN 0.399 nan 8.240 nan 0.000 0.522 73 S N 3.153 118.847 115.700 -0.009 0.000 2.481 73 S HA 0.255 4.718 4.470 -0.011 0.000 0.282 73 S C -1.453 173.167 174.600 0.033 0.000 1.243 73 S CA -1.138 57.067 58.200 0.007 0.000 1.078 73 S CB 0.910 64.072 63.200 -0.063 0.000 0.916 73 S HN 0.074 nan 8.310 nan 0.000 0.495 74 P HA -0.056 nan 4.420 nan 0.000 0.215 74 P C 1.465 178.781 177.300 0.027 0.000 1.157 74 P CA 1.588 64.705 63.100 0.029 0.000 0.868 74 P CB -0.052 31.670 31.700 0.037 0.000 0.788 75 A N -0.972 121.892 122.820 0.074 0.000 1.908 75 A HA -0.227 4.086 4.320 -0.011 0.000 0.218 75 A C 2.156 179.758 177.584 0.031 0.000 1.181 75 A CA 1.612 53.721 52.037 0.120 0.000 0.627 75 A CB -1.876 17.293 19.000 0.281 0.000 0.818 75 A HN 0.154 nan 8.150 nan 0.000 0.445 76 F N 0.558 120.294 119.950 -0.357 0.000 2.102 76 F HA -0.104 4.416 4.527 -0.012 0.000 0.298 76 F C 1.877 177.510 175.800 -0.278 0.000 1.105 76 F CA 1.645 59.250 58.000 -0.658 0.000 1.239 76 F CB -0.346 38.096 39.000 -0.930 0.000 0.991 76 F HN 0.134 nan 8.300 nan 0.000 0.474 77 L N 0.031 121.118 121.223 -0.226 0.000 2.093 77 L HA -0.184 4.149 4.340 -0.011 0.000 0.208 77 L C 2.508 179.245 176.870 -0.222 0.000 1.085 77 L CA 1.768 56.453 54.840 -0.258 0.000 0.755 77 L CB -0.840 41.167 42.059 -0.088 0.000 0.904 77 L HN 0.253 nan 8.230 nan 0.000 0.435 78 E N 0.616 120.733 120.200 -0.138 0.000 2.051 78 E HA -0.269 4.074 4.350 -0.011 0.000 0.192 78 E C 2.220 178.751 176.600 -0.114 0.000 0.991 78 E CA 1.203 57.548 56.400 -0.092 0.000 0.799 78 E CB -0.025 29.654 29.700 -0.034 0.000 0.748 78 E HN 0.290 nan 8.360 nan 0.000 0.449 79 L N 1.207 122.352 121.223 -0.130 0.000 1.989 79 L HA -0.137 4.196 4.340 -0.011 0.000 0.211 79 L C 2.362 179.119 176.870 -0.189 0.000 1.071 79 L CA 2.507 57.279 54.840 -0.113 0.000 0.749 79 L CB -1.028 41.016 42.059 -0.024 0.000 0.890 79 L HN 0.179 nan 8.230 nan 0.000 0.431 80 A N -1.167 121.449 122.820 -0.339 0.000 1.917 80 A HA -0.251 4.062 4.320 -0.011 0.000 0.219 80 A C 2.390 179.861 177.584 -0.189 0.000 1.182 80 A CA 2.320 54.181 52.037 -0.294 0.000 0.633 80 A CB -1.180 17.503 19.000 -0.529 0.000 0.819 80 A HN 0.598 nan 8.150 nan 0.000 0.448 81 S N -0.712 114.883 115.700 -0.174 0.000 2.370 81 S HA -0.164 4.299 4.470 -0.011 0.000 0.226 81 S C 2.082 176.627 174.600 -0.091 0.000 1.033 81 S CA 1.410 59.542 58.200 -0.113 0.000 1.011 81 S CB -0.305 62.839 63.200 -0.094 0.000 0.852 81 S HN 0.608 nan 8.310 nan 0.000 0.457 82 R N 0.575 121.019 120.500 -0.094 0.000 2.075 82 R HA 0.075 4.408 4.340 -0.011 0.000 0.232 82 R C 2.269 178.516 176.300 -0.088 0.000 1.126 82 R CA 0.890 56.944 56.100 -0.077 0.000 0.963 82 R CB -0.536 29.724 30.300 -0.067 0.000 0.858 82 R HN 0.364 nan 8.270 nan 0.000 0.435 83 L N 0.275 121.423 121.223 -0.125 0.000 2.042 83 L HA -0.178 4.155 4.340 -0.011 0.000 0.210 83 L C 2.704 179.514 176.870 -0.101 0.000 1.076 83 L CA 1.327 56.076 54.840 -0.151 0.000 0.749 83 L CB -0.644 41.266 42.059 -0.249 0.000 0.893 83 L HN 0.232 nan 8.230 nan 0.000 0.432 84 A N -0.164 122.607 122.820 -0.081 0.000 1.940 84 A HA -0.239 4.074 4.320 -0.011 0.000 0.219 84 A C 1.877 179.445 177.584 -0.027 0.000 1.176 84 A CA 2.040 54.049 52.037 -0.046 0.000 0.631 84 A CB -0.507 18.463 19.000 -0.050 0.000 0.814 84 A HN 0.377 nan 8.150 nan 0.000 0.446 85 D N -1.026 119.353 120.400 -0.035 0.000 2.264 85 D HA -0.047 4.586 4.640 -0.011 0.000 0.208 85 D C 1.633 177.932 176.300 -0.002 0.000 0.966 85 D CA 1.656 55.644 54.000 -0.020 0.000 0.864 85 D CB -0.221 40.562 40.800 -0.028 0.000 0.933 85 D HN 0.428 nan 8.370 nan 0.000 0.499 86 T N -0.732 113.819 114.554 -0.006 0.000 3.039 86 T HA 0.010 4.353 4.350 -0.011 0.000 0.250 86 T C 1.060 175.801 174.700 0.068 0.000 1.052 86 T CA -0.022 62.087 62.100 0.016 0.000 1.125 86 T CB 0.348 69.200 68.868 -0.028 0.000 0.908 86 T HN -0.001 nan 8.240 nan 0.000 0.473 87 S N 0.355 116.075 115.700 0.034 0.000 2.572 87 S HA 0.079 4.543 4.470 -0.011 0.000 0.279 87 S C 0.902 175.617 174.600 0.192 0.000 1.341 87 S CA -0.268 57.962 58.200 0.049 0.000 1.043 87 S CB 0.374 63.574 63.200 0.001 0.000 0.887 87 S HN 0.485 nan 8.310 nan 0.000 0.516 88 H N 2.445 121.506 119.070 -0.014 0.000 2.399 88 H HA 0.028 4.578 4.556 -0.011 0.000 0.300 88 H C 1.867 177.201 175.328 0.009 0.000 1.048 88 H CA 1.092 57.138 56.048 -0.003 0.000 1.370 88 H CB 0.153 29.912 29.762 -0.004 0.000 1.428 88 H HN 0.449 nan 8.280 nan 0.000 0.534 89 V N 1.262 121.266 119.914 0.150 0.000 2.307 89 V HA -0.213 3.900 4.120 -0.011 0.000 0.245 89 V C 2.700 178.851 176.094 0.094 0.000 1.045 89 V CA 1.591 63.953 62.300 0.103 0.000 1.024 89 V CB -0.755 31.119 31.823 0.085 0.000 0.651 89 V HN 0.468 nan 8.190 nan 0.000 0.449 90 A N -0.464 122.406 122.820 0.083 0.000 2.070 90 A HA -0.210 4.104 4.320 -0.011 0.000 0.220 90 A C 2.334 179.953 177.584 0.058 0.000 1.159 90 A CA 1.876 53.955 52.037 0.070 0.000 0.656 90 A CB -0.444 18.580 19.000 0.040 0.000 0.800 90 A HN 0.483 nan 8.150 nan 0.000 0.453 91 R N -1.245 119.289 120.500 0.056 0.000 2.334 91 R HA 0.384 4.717 4.340 -0.011 0.000 0.212 91 R C 0.694 177.013 176.300 0.032 0.000 0.897 91 R CA 0.483 56.604 56.100 0.034 0.000 1.056 91 R CB 0.084 30.396 30.300 0.021 0.000 1.046 91 R HN 0.444 nan 8.270 nan 0.000 0.513 92 A N 1.915 124.763 122.820 0.048 0.000 2.386 92 A HA 0.343 4.656 4.320 -0.011 0.000 0.248 92 A C -2.215 175.402 177.584 0.055 0.000 1.082 92 A CA -1.276 50.786 52.037 0.041 0.000 0.789 92 A CB -0.098 18.932 19.000 0.049 0.000 1.025 92 A HN 0.024 nan 8.150 nan 0.000 0.490 93 P HA 0.144 nan 4.420 nan 0.000 0.264 93 P C -0.807 176.533 177.300 0.066 0.000 1.179 93 P CA 0.253 63.383 63.100 0.050 0.000 0.763 93 P CB 0.277 31.994 31.700 0.030 0.000 0.806 94 V N 3.804 123.767 119.914 0.081 0.000 2.448 94 V HA 0.237 4.350 4.120 -0.011 0.000 0.295 94 V C 0.587 176.687 176.094 0.009 0.000 1.025 94 V CA -0.871 61.467 62.300 0.064 0.000 0.859 94 V CB 1.449 33.346 31.823 0.124 0.000 0.988 94 V HN 0.436 nan 8.190 nan 0.000 0.431 95 K N 4.534 124.927 120.400 -0.012 0.000 2.419 95 K HA 0.033 4.346 4.320 -0.011 0.000 0.282 95 K C 0.706 177.281 176.600 -0.042 0.000 1.056 95 K CA 0.490 56.765 56.287 -0.020 0.000 1.035 95 K CB -0.080 32.409 32.500 -0.019 0.000 0.921 95 K HN 0.768 nan 8.250 nan 0.000 0.472 96 N N 1.523 120.206 118.700 -0.027 0.000 2.984 96 N HA -0.189 4.544 4.740 -0.011 0.000 0.227 96 N C -1.172 174.314 175.510 -0.041 0.000 0.903 96 N CA 1.095 54.128 53.050 -0.029 0.000 0.995 96 N CB -0.939 37.531 38.487 -0.029 0.000 1.065 96 N HN 0.464 nan 8.380 nan 0.000 0.585 97 L N 1.031 122.219 121.223 -0.059 0.000 2.341 97 L HA 0.604 4.938 4.340 -0.011 0.000 0.267 97 L C -1.918 174.987 176.870 0.058 0.000 1.009 97 L CA -1.641 53.163 54.840 -0.062 0.000 0.819 97 L CB 2.005 43.874 42.059 -0.318 0.000 1.323 97 L HN -0.177 nan 8.230 nan 0.000 0.425 98 P HA 0.102 nan 4.420 nan 0.000 0.272 98 P C -1.134 176.284 177.300 0.198 0.000 1.223 98 P CA -0.408 62.760 63.100 0.112 0.000 0.784 98 P CB 0.576 32.317 31.700 0.068 0.000 0.923 99 K N 1.732 122.205 120.400 0.121 0.000 2.401 99 K HA 0.102 4.416 4.320 -0.011 0.000 0.278 99 K C 0.346 176.969 176.600 0.038 0.000 1.018 99 K CA 0.343 56.695 56.287 0.108 0.000 0.981 99 K CB 0.275 32.808 32.500 0.056 0.000 0.933 99 K HN 0.390 nan 8.250 nan 0.000 0.477 100 E N 4.028 124.198 120.200 -0.050 0.000 3.132 100 E HA 0.129 4.473 4.350 -0.011 0.000 0.241 100 E C -2.210 174.306 176.600 -0.140 0.000 1.196 100 E CA -1.844 54.451 56.400 -0.174 0.000 0.869 100 E CB 1.246 30.643 29.700 -0.505 0.000 1.387 100 E HN 0.329 nan 8.360 nan 0.000 0.393 101 P HA -0.145 nan 4.420 nan 0.000 0.216 101 P C 1.564 178.830 177.300 -0.056 0.000 1.150 101 P CA 0.820 63.896 63.100 -0.039 0.000 0.843 101 P CB 0.573 32.255 31.700 -0.029 0.000 0.787 102 L N -1.426 119.754 121.223 -0.071 0.000 2.027 102 L HA -0.132 4.202 4.340 -0.011 0.000 0.206 102 L C 2.400 179.181 176.870 -0.148 0.000 1.074 102 L CA 1.289 56.071 54.840 -0.097 0.000 0.745 102 L CB -0.645 41.375 42.059 -0.065 0.000 0.898 102 L HN -0.069 nan 8.230 nan 0.000 0.433 103 L N -0.779 120.342 121.223 -0.169 0.000 2.046 103 L HA -0.240 4.093 4.340 -0.011 0.000 0.208 103 L C 2.433 179.304 176.870 0.002 0.000 1.077 103 L CA 1.429 56.173 54.840 -0.161 0.000 0.747 103 L CB -0.640 41.242 42.059 -0.295 0.000 0.896 103 L HN 0.310 nan 8.230 nan 0.000 0.432 104 E N 0.097 120.297 120.200 0.002 0.000 2.077 104 E HA -0.249 4.094 4.350 -0.011 0.000 0.193 104 E C 2.138 178.810 176.600 0.120 0.000 0.989 104 E CA 1.169 57.648 56.400 0.132 0.000 0.800 104 E CB -0.107 29.655 29.700 0.103 0.000 0.746 104 E HN 0.313 nan 8.360 nan 0.000 0.452 105 I N 1.045 121.641 120.570 0.043 0.000 2.315 105 I HA -0.219 3.944 4.170 -0.011 0.000 0.248 105 I C 1.944 178.127 176.117 0.110 0.000 1.117 105 I CA 1.146 62.488 61.300 0.070 0.000 1.404 105 I CB -0.004 38.011 38.000 0.025 0.000 1.071 105 I HN 0.062 nan 8.210 nan 0.000 0.419 106 L N -0.611 120.572 121.223 -0.066 0.000 2.083 106 L HA -0.229 4.105 4.340 -0.011 0.000 0.209 106 L C 2.467 179.246 176.870 -0.152 0.000 1.083 106 L CA 1.067 55.723 54.840 -0.307 0.000 0.752 106 L CB -1.022 40.445 42.059 -0.987 0.000 0.899 106 L HN 0.338 nan 8.230 nan 0.000 0.433 107 H N -0.722 118.397 119.070 0.082 0.000 2.491 107 H HA -0.068 4.480 4.556 -0.013 0.000 0.290 107 H C 2.174 177.617 175.328 0.192 0.000 1.050 107 H CA 1.660 57.847 56.048 0.231 0.000 1.309 107 H CB 0.039 29.958 29.762 0.261 0.000 1.392 107 H HN 0.339 nan 8.280 nan 0.000 0.554 108 T N -0.385 114.331 114.554 0.269 0.000 2.939 108 T HA -0.106 4.237 4.350 -0.011 0.000 0.254 108 T C 1.765 176.630 174.700 0.275 0.000 1.041 108 T CA 0.557 62.794 62.100 0.228 0.000 1.142 108 T CB 0.056 69.026 68.868 0.170 0.000 0.874 108 T HN 0.362 nan 8.240 nan 0.000 0.452 109 W N 1.972 123.306 121.300 0.056 0.000 2.488 109 W HA 0.323 4.975 4.660 -0.013 0.000 0.304 109 W C 0.224 176.788 176.519 0.076 0.000 1.175 109 W CA 0.366 57.741 57.345 0.050 0.000 1.365 109 W CB -0.379 29.093 29.460 0.021 0.000 1.131 109 W HN 0.073 nan 8.180 nan 0.000 0.520 110 L N 2.291 123.558 121.223 0.073 0.000 2.732 110 L HA 0.225 4.559 4.340 -0.011 0.000 0.246 110 L C -1.543 175.404 176.870 0.128 0.000 1.407 110 L CA -1.137 53.667 54.840 -0.060 0.000 0.861 110 L CB 1.159 43.024 42.059 -0.325 0.000 1.161 110 L HN -0.228 nan 8.230 nan 0.000 0.510 111 P HA -0.016 nan 4.420 nan 0.000 0.229 111 P C 0.776 178.167 177.300 0.152 0.000 1.160 111 P CA 0.561 63.806 63.100 0.243 0.000 0.777 111 P CB 0.481 32.331 31.700 0.250 0.000 0.814 112 G N 0.131 108.986 108.800 0.092 0.000 2.417 112 G HA2 0.602 4.555 3.960 -0.011 0.000 0.334 112 G HA3 0.602 4.555 3.960 -0.011 0.000 0.334 112 G C -1.064 173.839 174.900 0.004 0.000 1.150 112 G CA -0.571 44.564 45.100 0.058 0.000 0.923 112 G HN 0.006 nan 8.290 nan 0.000 0.485 113 L N 0.629 121.851 121.223 -0.002 0.000 2.334 113 L HA 0.699 5.032 4.340 -0.011 0.000 0.276 113 L C 0.112 176.984 176.870 0.004 0.000 1.014 113 L CA -0.810 54.009 54.840 -0.036 0.000 0.815 113 L CB 2.221 44.237 42.059 -0.072 0.000 1.268 113 L HN 0.528 nan 8.230 nan 0.000 0.428 114 S N 2.473 118.175 115.700 0.004 0.000 2.668 114 S HA 0.494 4.958 4.470 -0.011 0.000 0.277 114 S C -1.121 173.554 174.600 0.125 0.000 1.170 114 S CA -0.545 57.707 58.200 0.087 0.000 0.994 114 S CB 1.322 64.630 63.200 0.180 0.000 1.051 114 S HN 0.418 nan 8.310 nan 0.000 0.484 115 L N 4.203 125.482 121.223 0.092 0.000 2.397 115 L HA 0.629 4.962 4.340 -0.011 0.000 0.271 115 L C 0.196 177.085 176.870 0.031 0.000 1.148 115 L CA 0.568 55.443 54.840 0.059 0.000 0.825 115 L CB 1.554 43.642 42.059 0.049 0.000 1.117 115 L HN 0.648 nan 8.230 nan 0.000 0.456 116 S N 2.870 118.491 115.700 -0.132 0.000 2.433 116 S HA 0.812 5.275 4.470 -0.011 0.000 0.310 116 S C -0.687 173.805 174.600 -0.180 0.000 1.097 116 S CA -0.187 57.839 58.200 -0.290 0.000 1.103 116 S CB 0.223 62.966 63.200 -0.762 0.000 0.992 116 S HN 0.867 nan 8.310 nan 0.000 0.469 117 S N 4.397 120.017 115.700 -0.134 0.000 2.607 117 S HA 0.571 5.034 4.470 -0.011 0.000 0.273 117 S C -0.486 174.008 174.600 -0.177 0.000 1.148 117 S CA -0.926 57.187 58.200 -0.144 0.000 0.833 117 S CB 0.739 63.885 63.200 -0.090 0.000 1.130 117 S HN 0.777 nan 8.310 nan 0.000 0.470 118 I N 2.545 122.973 120.570 -0.236 0.000 2.813 118 I HA 0.064 4.227 4.170 -0.011 0.000 0.287 118 I C 0.820 176.864 176.117 -0.122 0.000 1.196 118 I CA -0.150 61.045 61.300 -0.174 0.000 1.421 118 I CB 0.470 38.331 38.000 -0.232 0.000 1.365 118 I HN 0.808 nan 8.210 nan 0.000 0.591 119 H N 9.117 128.112 119.070 -0.126 0.000 3.064 119 H HA 0.031 4.580 4.556 -0.011 0.000 0.329 119 H C -1.801 173.473 175.328 -0.090 0.000 1.020 119 H CA -1.019 54.975 56.048 -0.089 0.000 1.402 119 H CB 1.087 30.811 29.762 -0.064 0.000 1.379 119 H HN 0.387 nan 8.280 nan 0.000 0.594 120 P HA -0.092 nan 4.420 nan 0.000 0.237 120 P C 1.172 178.533 177.300 0.102 0.000 1.178 120 P CA 0.760 63.833 63.100 -0.045 0.000 0.766 120 P CB -0.075 31.569 31.700 -0.094 0.000 0.876 121 R N 1.068 121.758 120.500 0.318 0.000 2.120 121 R HA -0.111 4.222 4.340 -0.011 0.000 0.234 121 R C 1.948 178.295 176.300 0.078 0.000 1.123 121 R CA 1.438 57.646 56.100 0.180 0.000 0.975 121 R CB -1.058 29.313 30.300 0.118 0.000 0.866 121 R HN 0.106 nan 8.270 nan 0.000 0.446 122 E N 0.758 120.995 120.200 0.062 0.000 2.299 122 E HA 0.020 4.363 4.350 -0.011 0.000 0.193 122 E C 1.888 178.464 176.600 -0.040 0.000 0.998 122 E CA 0.216 56.610 56.400 -0.010 0.000 0.851 122 E CB 0.096 29.772 29.700 -0.039 0.000 0.795 122 E HN 0.398 nan 8.360 nan 0.000 0.492 123 L N 0.566 121.760 121.223 -0.047 0.000 2.201 123 L HA -0.134 4.199 4.340 -0.011 0.000 0.212 123 L C 2.462 179.363 176.870 0.050 0.000 1.105 123 L CA 1.238 56.046 54.840 -0.053 0.000 0.775 123 L CB -0.340 41.675 42.059 -0.073 0.000 0.913 123 L HN 0.273 nan 8.230 nan 0.000 0.440 124 S N -1.352 114.376 115.700 0.047 0.000 2.399 124 S HA -0.123 4.340 4.470 -0.011 0.000 0.231 124 S C 1.319 175.953 174.600 0.056 0.000 1.022 124 S CA 0.520 58.755 58.200 0.058 0.000 0.983 124 S CB -0.098 63.133 63.200 0.052 0.000 0.803 124 S HN 0.359 nan 8.310 nan 0.000 0.480 125 Q N 1.035 120.861 119.800 0.043 0.000 2.846 125 Q HA 0.342 4.675 4.340 -0.011 0.000 0.185 125 Q C 0.089 176.123 176.000 0.056 0.000 1.105 125 Q CA 0.086 55.911 55.803 0.036 0.000 0.724 125 Q CB -0.771 27.976 28.738 0.014 0.000 4.033 125 Q HN 0.317 nan 8.270 nan 0.000 0.373 126 T N 2.074 116.651 114.554 0.039 0.000 2.947 126 T HA 0.439 4.782 4.350 -0.011 0.000 0.337 126 T C -2.456 172.252 174.700 0.013 0.000 1.139 126 T CA -1.852 60.279 62.100 0.053 0.000 0.992 126 T CB 0.081 68.973 68.868 0.041 0.000 1.043 126 T HN 0.041 nan 8.240 nan 0.000 0.498 127 P HA 0.147 nan 4.420 nan 0.000 0.266 127 P C 0.604 177.864 177.300 -0.066 0.000 1.193 127 P CA -0.063 62.980 63.100 -0.095 0.000 0.770 127 P CB 0.593 32.146 31.700 -0.244 0.000 0.836 128 S N -0.036 115.622 115.700 -0.068 0.000 2.522 128 S HA 0.202 4.665 4.470 -0.011 0.000 0.227 128 S C 0.913 175.484 174.600 -0.048 0.000 0.986 128 S CA 0.883 59.054 58.200 -0.047 0.000 0.929 128 S CB -0.141 63.033 63.200 -0.043 0.000 0.769 128 S HN 0.771 nan 8.310 nan 0.000 0.529 129 G N 1.022 109.779 108.800 -0.073 0.000 2.706 129 G HA2 0.541 4.494 3.960 -0.011 0.000 0.307 129 G HA3 0.541 4.494 3.960 -0.011 0.000 0.307 129 G C -3.304 171.538 174.900 -0.097 0.000 1.307 129 G CA -1.069 43.993 45.100 -0.063 0.000 0.790 129 G HN -0.040 nan 8.290 nan 0.000 0.503 130 P HA 0.273 nan 4.420 nan 0.000 0.268 130 P C 0.949 178.119 177.300 -0.217 0.000 1.205 130 P CA -0.387 62.654 63.100 -0.099 0.000 0.771 130 P CB 1.439 33.124 31.700 -0.025 0.000 0.858 131 V N 1.725 121.408 119.914 -0.385 0.000 2.379 131 V HA -0.096 4.018 4.120 -0.011 0.000 0.245 131 V C 0.721 176.393 176.094 -0.704 0.000 1.044 131 V CA 1.449 63.322 62.300 -0.712 0.000 1.036 131 V CB -0.723 30.377 31.823 -1.206 0.000 0.664 131 V HN 0.427 nan 8.190 nan 0.000 0.453 132 F N -0.300 119.582 119.950 -0.113 0.000 2.402 132 F HA 0.398 4.919 4.527 -0.010 0.000 0.355 132 F C 0.978 176.737 175.800 -0.067 0.000 1.123 132 F CA -0.228 57.716 58.000 -0.092 0.000 1.021 132 F CB 1.552 40.510 39.000 -0.069 0.000 1.160 132 F HN -0.131 nan 8.300 nan 0.000 0.451 133 Q N 2.612 122.445 119.800 0.055 0.000 2.274 133 Q HA 0.081 4.414 4.340 -0.011 0.000 0.198 133 Q C -0.537 175.533 176.000 0.117 0.000 0.955 133 Q CA 0.840 56.662 55.803 0.032 0.000 0.859 133 Q CB 0.509 29.210 28.738 -0.061 0.000 0.956 133 Q HN 0.876 nan 8.270 nan 0.000 0.516 134 H N -3.896 115.226 119.070 0.087 0.000 2.967 134 H HA 0.593 5.142 4.556 -0.012 0.000 0.318 134 H C -1.663 173.691 175.328 0.043 0.000 1.375 134 H CA -1.072 55.007 56.048 0.052 0.000 1.132 134 H CB 1.016 30.793 29.762 0.026 0.000 1.848 134 H HN -0.102 nan 8.280 nan 0.000 0.524 135 V N 1.264 121.303 119.914 0.208 0.000 2.540 135 V HA 0.585 4.698 4.120 -0.011 0.000 0.302 135 V C -0.329 175.806 176.094 0.068 0.000 1.035 135 V CA -0.628 61.731 62.300 0.098 0.000 0.873 135 V CB 1.699 33.511 31.823 -0.019 0.000 0.992 135 V HN 0.878 nan 8.190 nan 0.000 0.428 136 S N 4.689 120.382 115.700 -0.011 0.000 2.501 136 S HA 0.690 5.153 4.470 -0.011 0.000 0.301 136 S C -0.417 174.058 174.600 -0.208 0.000 1.096 136 S CA -0.570 57.497 58.200 -0.222 0.000 1.063 136 S CB 1.279 64.107 63.200 -0.620 0.000 1.042 136 S HN 0.523 nan 8.310 nan 0.000 0.494 137 L N 3.025 124.112 121.223 -0.226 0.000 2.380 137 L HA 0.561 4.894 4.340 -0.011 0.000 0.273 137 L C 0.214 176.966 176.870 -0.196 0.000 1.138 137 L CA -0.533 54.196 54.840 -0.184 0.000 0.832 137 L CB 0.150 42.085 42.059 -0.206 0.000 1.124 137 L HN 0.824 nan 8.230 nan 0.000 0.454 138 C N 0.216 119.447 119.300 -0.115 0.000 3.318 138 C HA 0.737 5.190 4.460 -0.011 0.000 0.322 138 C C 1.173 176.166 174.990 0.005 0.000 1.398 138 C CA -0.348 58.630 59.018 -0.068 0.000 1.339 138 C CB 1.209 28.923 27.740 -0.044 0.000 1.668 138 C HN 0.912 nan 8.230 nan 0.000 0.462 139 A N 0.155 123.006 122.820 0.052 0.000 1.969 139 A HA 0.399 4.712 4.320 -0.011 0.000 0.218 139 A C 0.470 178.113 177.584 0.098 0.000 1.169 139 A CA 1.995 54.093 52.037 0.102 0.000 0.635 139 A CB -0.360 18.717 19.000 0.129 0.000 0.810 139 A HN 1.680 nan 8.150 nan 0.000 0.445 140 L N -2.655 118.619 121.223 0.084 0.000 2.787 140 L HA 0.570 4.903 4.340 -0.011 0.000 0.260 140 L C -0.107 176.810 176.870 0.078 0.000 0.921 140 L CA 0.150 55.041 54.840 0.084 0.000 0.984 140 L CB 0.699 42.809 42.059 0.085 0.000 1.519 140 L HN 0.187 nan 8.230 nan 0.000 0.452 141 G N 2.849 111.695 108.800 0.076 0.000 2.527 141 G HA2 0.351 4.304 3.960 -0.011 0.000 0.248 141 G HA3 0.351 4.304 3.960 -0.011 0.000 0.248 141 G C 0.333 175.278 174.900 0.074 0.000 1.231 141 G CA -0.398 44.748 45.100 0.077 0.000 0.838 141 G HN 0.827 nan 8.290 nan 0.000 0.570 142 R N 0.020 120.565 120.500 0.075 0.000 2.119 142 R HA 0.036 4.369 4.340 -0.011 0.000 0.222 142 R C 0.999 177.330 176.300 0.052 0.000 1.088 142 R CA 0.472 56.609 56.100 0.060 0.000 0.984 142 R CB 0.074 30.406 30.300 0.053 0.000 0.884 142 R HN 0.406 nan 8.270 nan 0.000 0.447 143 R N 1.485 122.017 120.500 0.054 0.000 2.357 143 R HA 0.197 4.530 4.340 -0.011 0.000 0.296 143 R C -0.030 176.301 176.300 0.052 0.000 1.052 143 R CA -0.545 55.584 56.100 0.048 0.000 0.988 143 R CB 0.834 31.163 30.300 0.048 0.000 1.025 143 R HN -0.057 nan 8.270 nan 0.000 0.469 144 R N 0.493 121.018 120.500 0.041 0.000 2.582 144 R HA 0.146 4.479 4.340 -0.011 0.000 0.271 144 R C 0.987 177.315 176.300 0.047 0.000 1.078 144 R CA 0.485 56.611 56.100 0.043 0.000 1.127 144 R CB 0.726 31.044 30.300 0.030 0.000 1.038 144 R HN 1.006 nan 8.270 nan 0.000 0.500 145 G N 0.414 109.256 108.800 0.071 0.000 2.162 145 G HA2 -0.306 3.647 3.960 -0.011 0.000 0.260 145 G HA3 -0.306 3.647 3.960 -0.011 0.000 0.260 145 G C 0.486 175.496 174.900 0.183 0.000 0.976 145 G CA 0.793 45.956 45.100 0.106 0.000 0.655 145 G HN 0.652 nan 8.290 nan 0.000 0.533 146 T N -1.244 113.400 114.554 0.150 0.000 3.287 146 T HA 0.522 4.866 4.350 -0.011 0.000 0.253 146 T C 0.760 175.542 174.700 0.137 0.000 0.975 146 T CA 0.224 62.417 62.100 0.155 0.000 0.912 146 T CB 0.224 69.152 68.868 0.100 0.000 1.071 146 T HN 1.451 nan 8.240 nan 0.000 0.578 147 V N -0.417 119.604 119.914 0.178 0.000 2.686 147 V HA 0.803 4.916 4.120 -0.011 0.000 0.295 147 V C 0.693 176.887 176.094 0.166 0.000 1.055 147 V CA -1.510 60.887 62.300 0.162 0.000 1.050 147 V CB -0.120 31.805 31.823 0.170 0.000 0.984 147 V HN 0.562 nan 8.190 nan 0.000 0.482 148 A N 4.015 126.874 122.820 0.064 0.000 2.351 148 A HA 0.701 5.014 4.320 -0.011 0.000 0.257 148 A C -0.164 177.463 177.584 0.071 0.000 1.087 148 A CA -0.488 51.485 52.037 -0.107 0.000 0.798 148 A CB 0.864 19.535 19.000 -0.548 0.000 1.033 148 A HN 1.193 nan 8.150 nan 0.000 0.488 149 V N 2.015 121.960 119.914 0.051 0.000 2.444 149 V HA 0.348 4.461 4.120 -0.011 0.000 0.294 149 V C -1.206 174.911 176.094 0.038 0.000 1.022 149 V CA -0.256 62.157 62.300 0.188 0.000 0.850 149 V CB 0.832 32.748 31.823 0.154 0.000 0.992 149 V HN 0.765 nan 8.190 nan 0.000 0.426 150 Y N 2.539 123.026 120.300 0.312 0.000 2.361 150 Y HA 0.835 5.377 4.550 -0.013 0.000 0.332 150 Y C 0.815 176.923 175.900 0.347 0.000 1.101 150 Y CA -0.143 58.062 58.100 0.175 0.000 1.137 150 Y CB 2.235 40.645 38.460 -0.082 0.000 1.207 150 Y HN 0.778 nan 8.280 nan 0.000 0.463 151 G N 0.198 109.228 108.800 0.384 0.000 2.576 151 G HA2 0.195 4.148 3.960 -0.011 0.000 0.290 151 G HA3 0.195 4.148 3.960 -0.011 0.000 0.290 151 G C -0.863 174.102 174.900 0.108 0.000 1.442 151 G CA -0.689 44.588 45.100 0.294 0.000 0.792 151 G HN 0.671 nan 8.290 nan 0.000 0.491 152 H N -0.478 118.752 119.070 0.266 0.000 2.551 152 H HA 0.173 4.726 4.556 -0.005 0.000 0.271 152 H C -0.406 175.111 175.328 0.316 0.000 0.984 152 H CA 0.482 56.689 56.048 0.266 0.000 1.164 152 H CB 1.243 31.067 29.762 0.102 0.000 1.437 152 H HN 0.421 nan 8.280 nan 0.000 0.550 153 D N 0.256 120.861 120.400 0.340 0.000 2.505 153 D HA 0.298 4.931 4.640 -0.011 0.000 0.250 153 D C 0.955 177.319 176.300 0.107 0.000 1.164 153 D CA -0.430 53.686 54.000 0.193 0.000 0.870 153 D CB 1.341 42.250 40.800 0.181 0.000 1.160 153 D HN 0.036 nan 8.370 nan 0.000 0.549 154 A N 3.901 126.548 122.820 -0.288 0.000 1.908 154 A HA -0.184 4.129 4.320 -0.011 0.000 0.218 154 A C 1.833 179.380 177.584 -0.061 0.000 1.181 154 A CA 1.763 53.583 52.037 -0.362 0.000 0.627 154 A CB -0.474 18.097 19.000 -0.716 0.000 0.818 154 A HN 0.725 nan 8.150 nan 0.000 0.445 155 E N -1.577 118.614 120.200 -0.015 0.000 2.077 155 E HA -0.262 4.081 4.350 -0.011 0.000 0.193 155 E C 1.821 178.491 176.600 0.117 0.000 0.989 155 E CA 1.495 57.916 56.400 0.036 0.000 0.800 155 E CB -0.320 29.405 29.700 0.042 0.000 0.746 155 E HN 0.780 nan 8.360 nan 0.000 0.452 156 W N 0.674 121.980 121.300 0.011 0.000 2.358 156 W HA -0.195 4.470 4.660 0.008 0.000 0.303 156 W C 1.955 178.523 176.519 0.081 0.000 1.208 156 W CA 1.553 58.925 57.345 0.046 0.000 1.274 156 W CB -0.418 29.082 29.460 0.067 0.000 1.138 156 W HN -0.083 nan 8.180 nan 0.000 0.515 157 V N 0.417 120.450 119.914 0.198 0.000 2.255 157 V HA -0.356 3.757 4.120 -0.011 0.000 0.247 157 V C 2.091 178.246 176.094 0.103 0.000 1.051 157 V CA 2.156 64.501 62.300 0.074 0.000 1.018 157 V CB -1.319 30.658 31.823 0.257 0.000 0.641 157 V HN 0.139 nan 8.190 nan 0.000 0.445 158 V N 0.796 120.784 119.914 0.123 0.000 2.515 158 V HA -0.181 3.932 4.120 -0.011 0.000 0.250 158 V C 2.647 178.775 176.094 0.057 0.000 1.058 158 V CA 1.925 64.305 62.300 0.132 0.000 1.064 158 V CB -0.756 31.046 31.823 -0.035 0.000 0.675 158 V HN 0.765 nan 8.190 nan 0.000 0.461 159 S N 0.646 116.311 115.700 -0.058 0.000 2.442 159 S HA -0.199 4.265 4.470 -0.011 0.000 0.236 159 S C 1.960 176.440 174.600 -0.199 0.000 1.007 159 S CA 0.778 58.909 58.200 -0.115 0.000 0.965 159 S CB -0.365 62.774 63.200 -0.102 0.000 0.773 159 S HN 0.449 nan 8.310 nan 0.000 0.504 160 R N 0.632 120.935 120.500 -0.329 0.000 2.189 160 R HA 0.247 4.581 4.340 -0.011 0.000 0.218 160 R C -0.324 175.695 176.300 -0.469 0.000 1.074 160 R CA 0.027 55.820 56.100 -0.512 0.000 0.991 160 R CB -1.195 28.630 30.300 -0.792 0.000 0.883 160 R HN 0.533 nan 8.270 nan 0.000 0.457 161 F N 1.271 121.140 119.950 -0.134 0.000 2.377 161 F HA 0.124 4.644 4.527 -0.012 0.000 0.360 161 F C 1.548 177.287 175.800 -0.101 0.000 1.147 161 F CA -0.475 57.491 58.000 -0.057 0.000 1.170 161 F CB 0.853 39.848 39.000 -0.008 0.000 1.339 161 F HN -0.050 nan 8.300 nan 0.000 0.552 162 S N -0.331 115.365 115.700 -0.006 0.000 2.474 162 S HA -0.163 4.300 4.470 -0.011 0.000 0.235 162 S C 1.920 176.488 174.600 -0.053 0.000 0.997 162 S CA 0.961 59.133 58.200 -0.046 0.000 0.949 162 S CB -0.539 62.619 63.200 -0.071 0.000 0.766 162 S HN 0.576 nan 8.310 nan 0.000 0.517 163 S N 0.741 116.409 115.700 -0.054 0.000 2.447 163 S HA 0.112 4.575 4.470 -0.011 0.000 0.233 163 S C 0.605 175.184 174.600 -0.035 0.000 1.006 163 S CA 0.105 58.196 58.200 -0.181 0.000 0.957 163 S CB -0.600 62.280 63.200 -0.533 0.000 0.773 163 S HN 0.351 nan 8.310 nan 0.000 0.507 164 V N 3.935 123.845 119.914 -0.006 0.000 2.364 164 V HA 0.386 4.499 4.120 -0.011 0.000 0.272 164 V C 0.708 176.737 176.094 -0.108 0.000 1.036 164 V CA -0.658 61.576 62.300 -0.109 0.000 0.880 164 V CB 0.746 32.355 31.823 -0.358 0.000 0.991 164 V HN 0.587 nan 8.190 nan 0.000 0.460 165 S N 4.762 120.408 115.700 -0.090 0.000 2.580 165 S HA 0.131 4.594 4.470 -0.011 0.000 0.266 165 S C 1.182 175.730 174.600 -0.086 0.000 1.354 165 S CA -0.152 58.004 58.200 -0.073 0.000 1.008 165 S CB 0.702 63.868 63.200 -0.056 0.000 0.898 165 S HN 0.711 nan 8.310 nan 0.000 0.555 166 K N 0.592 120.954 120.400 -0.065 0.000 2.063 166 K HA -0.140 4.173 4.320 -0.011 0.000 0.208 166 K C 2.475 179.037 176.600 -0.063 0.000 1.048 166 K CA 1.613 57.864 56.287 -0.060 0.000 0.928 166 K CB -0.628 31.846 32.500 -0.042 0.000 0.713 166 K HN 0.704 nan 8.250 nan 0.000 0.442 167 S N 0.715 116.379 115.700 -0.059 0.000 2.356 167 S HA -0.159 4.304 4.470 -0.011 0.000 0.223 167 S C 1.652 176.210 174.600 -0.070 0.000 1.032 167 S CA 1.462 59.628 58.200 -0.056 0.000 1.005 167 S CB -0.098 63.068 63.200 -0.057 0.000 0.867 167 S HN 0.322 nan 8.310 nan 0.000 0.449 168 E N 0.502 120.643 120.200 -0.098 0.000 2.077 168 E HA -0.173 4.170 4.350 -0.011 0.000 0.193 168 E C 2.364 178.855 176.600 -0.182 0.000 0.989 168 E CA 1.153 57.472 56.400 -0.135 0.000 0.800 168 E CB -0.195 29.412 29.700 -0.155 0.000 0.746 168 E HN 0.482 nan 8.360 nan 0.000 0.452 169 R N 0.734 121.120 120.500 -0.189 0.000 2.083 169 R HA -0.180 4.153 4.340 -0.011 0.000 0.237 169 R C 2.254 178.466 176.300 -0.146 0.000 1.137 169 R CA 1.485 57.462 56.100 -0.205 0.000 0.951 169 R CB -0.262 29.944 30.300 -0.157 0.000 0.851 169 R HN 0.161 nan 8.270 nan 0.000 0.434 170 A N -0.002 122.767 122.820 -0.085 0.000 1.883 170 A HA -0.257 4.056 4.320 -0.011 0.000 0.217 170 A C 2.013 179.579 177.584 -0.031 0.000 1.186 170 A CA 1.976 53.986 52.037 -0.046 0.000 0.624 170 A CB -0.980 18.008 19.000 -0.019 0.000 0.822 170 A HN 0.628 nan 8.150 nan 0.000 0.444 171 H N -0.179 118.808 119.070 -0.138 0.000 2.319 171 H HA -0.055 4.494 4.556 -0.011 0.000 0.299 171 H C 1.785 176.981 175.328 -0.220 0.000 1.092 171 H CA 2.083 58.046 56.048 -0.141 0.000 1.302 171 H CB -0.272 29.396 29.762 -0.156 0.000 1.373 171 H HN 0.438 nan 8.280 nan 0.000 0.497 172 I N -0.249 120.095 120.570 -0.377 0.000 2.179 172 I HA -0.278 3.885 4.170 -0.011 0.000 0.242 172 I C 2.184 178.143 176.117 -0.263 0.000 1.088 172 I CA 1.223 62.129 61.300 -0.656 0.000 1.357 172 I CB -0.217 37.359 38.000 -0.708 0.000 1.051 172 I HN 0.251 nan 8.210 nan 0.000 0.409 173 L N -0.058 121.064 121.223 -0.168 0.000 2.217 173 L HA -0.193 4.140 4.340 -0.011 0.000 0.211 173 L C 2.607 179.442 176.870 -0.058 0.000 1.107 173 L CA 0.904 55.692 54.840 -0.087 0.000 0.783 173 L CB -0.551 41.461 42.059 -0.079 0.000 0.919 173 L HN 0.370 nan 8.230 nan 0.000 0.442 174 Q N -0.306 119.452 119.800 -0.070 0.000 2.061 174 Q HA -0.289 4.044 4.340 -0.011 0.000 0.204 174 Q C 2.297 178.287 176.000 -0.017 0.000 0.984 174 Q CA 1.795 57.571 55.803 -0.045 0.000 0.846 174 Q CB -0.127 28.578 28.738 -0.056 0.000 0.902 174 Q HN 0.565 nan 8.270 nan 0.000 0.421 175 H N -0.674 118.338 119.070 -0.097 0.000 2.326 175 H HA -0.085 4.464 4.556 -0.011 0.000 0.301 175 H C 2.043 177.403 175.328 0.052 0.000 1.081 175 H CA 1.624 57.673 56.048 0.002 0.000 1.334 175 H CB 0.216 30.053 29.762 0.124 0.000 1.385 175 H HN 0.185 nan 8.280 nan 0.000 0.504 176 V N 0.522 120.448 119.914 0.019 0.000 2.392 176 V HA -0.233 3.880 4.120 -0.011 0.000 0.249 176 V C 2.655 178.723 176.094 -0.042 0.000 1.059 176 V CA 1.844 64.147 62.300 0.005 0.000 1.051 176 V CB -0.576 31.280 31.823 0.055 0.000 0.658 176 V HN 0.383 nan 8.190 nan 0.000 0.455 177 S N 0.632 116.303 115.700 -0.048 0.000 2.399 177 S HA -0.157 4.306 4.470 -0.011 0.000 0.231 177 S C 2.128 176.700 174.600 -0.047 0.000 1.022 177 S CA 1.557 59.738 58.200 -0.032 0.000 0.983 177 S CB -0.303 62.881 63.200 -0.026 0.000 0.803 177 S HN 0.837 nan 8.310 nan 0.000 0.480 178 S N -0.106 115.535 115.700 -0.098 0.000 2.515 178 S HA 0.035 4.498 4.470 -0.011 0.000 0.231 178 S C 0.667 175.196 174.600 -0.118 0.000 0.987 178 S CA -0.130 58.011 58.200 -0.098 0.000 0.936 178 S CB -0.792 62.349 63.200 -0.099 0.000 0.766 178 S HN 0.418 nan 8.310 nan 0.000 0.528 179 C N 4.671 123.883 119.300 -0.147 0.000 2.482 179 C HA 0.459 4.912 4.460 -0.011 0.000 0.378 179 C C 0.961 175.936 174.990 -0.024 0.000 1.284 179 C CA -1.228 57.729 59.018 -0.102 0.000 1.826 179 C CB -0.824 26.858 27.740 -0.096 0.000 2.473 179 C HN 0.585 nan 8.230 nan 0.000 0.562 180 R N 4.362 124.847 120.500 -0.025 0.000 2.220 180 R HA 0.283 4.616 4.340 -0.011 0.000 0.340 180 R C 0.514 176.812 176.300 -0.002 0.000 1.076 180 R CA -0.499 55.598 56.100 -0.005 0.000 0.920 180 R CB 0.251 30.544 30.300 -0.012 0.000 1.062 180 R HN 0.757 nan 8.270 nan 0.000 0.469 181 L N 2.244 123.480 121.223 0.021 0.000 2.127 181 L HA -0.219 4.114 4.340 -0.011 0.000 0.211 181 L C 2.504 179.380 176.870 0.010 0.000 1.089 181 L CA 1.588 56.440 54.840 0.020 0.000 0.757 181 L CB -0.538 41.533 42.059 0.020 0.000 0.899 181 L HN 0.802 nan 8.230 nan 0.000 0.434 182 E N 0.775 120.979 120.200 0.007 0.000 2.268 182 E HA -0.265 4.078 4.350 -0.011 0.000 0.195 182 E C 1.311 177.906 176.600 -0.010 0.000 0.995 182 E CA 1.539 57.941 56.400 0.005 0.000 0.836 182 E CB -0.411 29.292 29.700 0.006 0.000 0.763 182 E HN 0.667 nan 8.360 nan 0.000 0.491 183 D N 1.369 121.752 120.400 -0.028 0.000 2.317 183 D HA -0.074 4.559 4.640 -0.011 0.000 0.211 183 D C 0.931 177.176 176.300 -0.092 0.000 0.966 183 D CA -0.047 53.922 54.000 -0.052 0.000 0.876 183 D CB -0.236 40.529 40.800 -0.059 0.000 0.927 183 D HN 0.185 nan 8.370 nan 0.000 0.519 184 L N 1.952 123.113 121.223 -0.104 0.000 2.461 184 L HA 0.065 4.398 4.340 -0.011 0.000 0.272 184 L C 1.111 177.913 176.870 -0.113 0.000 1.197 184 L CA -0.483 54.227 54.840 -0.217 0.000 0.836 184 L CB 0.900 42.856 42.059 -0.172 0.000 1.105 184 L HN 0.017 nan 8.230 nan 0.000 0.477 185 S N 0.380 115.971 115.700 -0.182 0.000 2.600 185 S HA 0.172 4.635 4.470 -0.011 0.000 0.265 185 S C 0.055 174.826 174.600 0.285 0.000 1.325 185 S CA -0.954 57.271 58.200 0.042 0.000 1.002 185 S CB 0.666 63.883 63.200 0.028 0.000 0.921 185 S HN 0.568 nan 8.310 nan 0.000 0.554 186 T N 3.758 118.443 114.554 0.219 0.000 2.779 186 T HA 0.329 4.672 4.350 -0.011 0.000 0.296 186 T C -2.255 172.594 174.700 0.247 0.000 0.938 186 T CA -0.608 61.619 62.100 0.212 0.000 1.119 186 T CB -0.037 68.908 68.868 0.128 0.000 0.891 186 T HN 0.482 nan 8.240 nan 0.000 0.526 187 P HA 0.049 nan 4.420 nan 0.000 0.267 187 P C 0.111 177.443 177.300 0.053 0.000 1.200 187 P CA -0.349 62.758 63.100 0.011 0.000 0.772 187 P CB 0.400 31.987 31.700 -0.188 0.000 0.855 188 N N 2.714 121.425 118.700 0.019 0.000 2.663 188 N HA 0.067 4.800 4.740 -0.011 0.000 0.250 188 N C -1.292 174.246 175.510 0.047 0.000 1.129 188 N CA -0.254 52.817 53.050 0.035 0.000 0.995 188 N CB -0.403 38.088 38.487 0.008 0.000 1.324 188 N HN 0.235 nan 8.380 nan 0.000 0.512 189 F N 4.522 124.444 119.950 -0.047 0.000 2.293 189 F HA 0.231 4.753 4.527 -0.009 0.000 0.370 189 F C 0.497 176.299 175.800 0.004 0.000 1.090 189 F CA -0.682 57.296 58.000 -0.036 0.000 1.133 189 F CB 0.563 39.558 39.000 -0.008 0.000 1.360 189 F HN 0.180 nan 8.300 nan 0.000 0.489 190 V N 1.333 120.993 119.914 -0.425 0.000 3.329 190 V HA 0.305 4.418 4.120 -0.011 0.000 0.317 190 V C 0.472 176.354 176.094 -0.353 0.000 1.495 190 V CA 0.003 62.126 62.300 -0.296 0.000 1.105 190 V CB -0.435 31.313 31.823 -0.126 0.000 0.985 190 V HN 0.571 nan 8.190 nan 0.000 0.475 191 S N 2.827 118.191 115.700 -0.561 0.000 2.560 191 S HA 0.423 4.886 4.470 -0.011 0.000 0.284 191 S C -1.963 172.493 174.600 -0.240 0.000 1.327 191 S CA -0.332 57.658 58.200 -0.350 0.000 1.055 191 S CB 0.439 63.432 63.200 -0.344 0.000 0.868 191 S HN 0.495 nan 8.310 nan 0.000 0.506 192 P HA 0.076 nan 4.420 nan 0.000 0.268 192 P C 0.704 177.990 177.300 -0.023 0.000 1.205 192 P CA -0.413 62.651 63.100 -0.060 0.000 0.771 192 P CB 0.418 32.096 31.700 -0.037 0.000 0.858 193 L N 3.245 124.474 121.223 0.010 0.000 2.201 193 L HA -0.163 4.170 4.340 -0.011 0.000 0.212 193 L C 1.742 178.636 176.870 0.039 0.000 1.105 193 L CA 1.915 56.786 54.840 0.052 0.000 0.775 193 L CB -0.934 41.150 42.059 0.042 0.000 0.913 193 L HN 0.299 nan 8.230 nan 0.000 0.440 194 E N -1.006 119.205 120.200 0.018 0.000 2.118 194 E HA -0.196 4.147 4.350 -0.011 0.000 0.195 194 E C 2.020 178.639 176.600 0.031 0.000 0.992 194 E CA 1.934 58.344 56.400 0.017 0.000 0.804 194 E CB -0.514 29.190 29.700 0.007 0.000 0.741 194 E HN 0.480 nan 8.360 nan 0.000 0.458 195 T N 0.890 115.462 114.554 0.030 0.000 2.746 195 T HA -0.117 4.227 4.350 -0.011 0.000 0.267 195 T C 1.849 176.599 174.700 0.083 0.000 1.039 195 T CA 0.971 63.096 62.100 0.041 0.000 1.142 195 T CB -0.225 68.654 68.868 0.018 0.000 0.866 195 T HN 0.082 nan 8.240 nan 0.000 0.444 196 L N 0.169 121.464 121.223 0.121 0.000 2.093 196 L HA 0.033 4.366 4.340 -0.011 0.000 0.208 196 L C 2.659 179.640 176.870 0.184 0.000 1.085 196 L CA 1.054 56.027 54.840 0.222 0.000 0.755 196 L CB -0.510 41.766 42.059 0.361 0.000 0.904 196 L HN 0.281 nan 8.230 nan 0.000 0.435 197 M N -0.127 119.530 119.600 0.095 0.000 2.117 197 M HA -0.180 4.293 4.480 -0.011 0.000 0.262 197 M C 2.370 178.709 176.300 0.065 0.000 1.065 197 M CA 1.904 57.230 55.300 0.043 0.000 1.114 197 M CB -0.077 32.528 32.600 0.007 0.000 1.361 197 M HN 0.233 nan 8.290 nan 0.000 0.408 198 A N 0.669 123.529 122.820 0.067 0.000 1.908 198 A HA -0.176 4.138 4.320 -0.011 0.000 0.218 198 A C 2.088 179.728 177.584 0.093 0.000 1.181 198 A CA 1.677 53.754 52.037 0.067 0.000 0.627 198 A CB -0.607 18.422 19.000 0.049 0.000 0.818 198 A HN 0.444 nan 8.150 nan 0.000 0.445 199 K N -0.227 120.243 120.400 0.117 0.000 2.097 199 K HA -0.046 4.267 4.320 -0.011 0.000 0.206 199 K C 2.269 178.972 176.600 0.172 0.000 1.049 199 K CA 1.271 57.643 56.287 0.141 0.000 0.933 199 K CB -0.665 31.930 32.500 0.159 0.000 0.717 199 K HN 0.462 nan 8.250 nan 0.000 0.442 200 A N 1.344 124.276 122.820 0.187 0.000 1.933 200 A HA -0.117 4.196 4.320 -0.011 0.000 0.218 200 A C 2.259 179.923 177.584 0.134 0.000 1.175 200 A CA 1.140 53.282 52.037 0.176 0.000 0.628 200 A CB -0.507 18.550 19.000 0.096 0.000 0.814 200 A HN 0.186 nan 8.150 nan 0.000 0.444 201 I N -0.146 120.498 120.570 0.124 0.000 2.179 201 I HA -0.238 3.925 4.170 -0.011 0.000 0.242 201 I C 1.863 178.133 176.117 0.255 0.000 1.088 201 I CA 1.508 62.902 61.300 0.158 0.000 1.357 201 I CB -0.444 37.634 38.000 0.130 0.000 1.051 201 I HN 0.232 nan 8.210 nan 0.000 0.409 202 D N 1.075 121.598 120.400 0.205 0.000 2.149 202 D HA -0.161 4.472 4.640 -0.011 0.000 0.198 202 D C 2.248 178.708 176.300 0.266 0.000 0.990 202 D CA 1.491 55.627 54.000 0.225 0.000 0.839 202 D CB -0.199 40.678 40.800 0.129 0.000 0.948 202 D HN 0.350 nan 8.370 nan 0.000 0.460 203 A N 0.743 123.682 122.820 0.198 0.000 1.948 203 A HA -0.103 4.210 4.320 -0.011 0.000 0.220 203 A C 2.376 180.037 177.584 0.128 0.000 1.177 203 A CA 2.094 54.227 52.037 0.160 0.000 0.636 203 A CB -1.082 18.013 19.000 0.158 0.000 0.815 203 A HN 0.318 nan 8.150 nan 0.000 0.449 204 G N -2.084 106.777 108.800 0.102 0.000 2.498 204 G HA2 -0.062 3.891 3.960 -0.011 0.000 0.219 204 G HA3 -0.062 3.891 3.960 -0.011 0.000 0.219 204 G C 1.016 175.785 174.900 -0.218 0.000 1.119 204 G CA 0.806 45.860 45.100 -0.076 0.000 0.766 204 G HN 0.495 nan 8.290 nan 0.000 0.552 205 F N 0.394 120.369 119.950 0.041 0.000 2.727 205 F HA 0.421 4.941 4.527 -0.011 0.000 0.302 205 F C 0.973 176.795 175.800 0.038 0.000 1.097 205 F CA -0.738 57.284 58.000 0.035 0.000 1.330 205 F CB 0.291 39.310 39.000 0.031 0.000 1.084 205 F HN -0.087 nan 8.300 nan 0.000 0.578 206 I N 1.770 122.446 120.570 0.175 0.000 2.581 206 I HA -0.030 4.133 4.170 -0.011 0.000 0.285 206 I C 1.078 177.247 176.117 0.088 0.000 1.129 206 I CA 0.041 61.416 61.300 0.125 0.000 1.397 206 I CB 0.221 38.285 38.000 0.106 0.000 1.399 206 I HN 0.053 nan 8.210 nan 0.000 0.537 207 R N 7.014 127.566 120.500 0.086 0.000 2.502 207 R HA -0.072 4.261 4.340 -0.011 0.000 0.292 207 R C -0.099 176.232 176.300 0.051 0.000 0.998 207 R CA 0.186 56.325 56.100 0.065 0.000 1.056 207 R CB 0.196 30.534 30.300 0.063 0.000 0.939 207 R HN 0.698 nan 8.270 nan 0.000 0.411 208 D N 1.792 122.215 120.400 0.039 0.000 2.911 208 D HA -0.252 4.381 4.640 -0.011 0.000 0.227 208 D C 1.029 177.353 176.300 0.039 0.000 1.164 208 D CA 1.326 55.347 54.000 0.034 0.000 0.782 208 D CB -0.666 40.154 40.800 0.034 0.000 1.094 208 D HN 0.749 nan 8.370 nan 0.000 0.425 209 R N 0.558 121.084 120.500 0.043 0.000 2.080 209 R HA -0.133 4.201 4.340 -0.011 0.000 0.236 209 R C 2.423 178.754 176.300 0.052 0.000 1.137 209 R CA 1.382 57.514 56.100 0.053 0.000 0.943 209 R CB -0.254 30.081 30.300 0.058 0.000 0.846 209 R HN 0.346 nan 8.270 nan 0.000 0.431 210 L N 0.497 121.745 121.223 0.042 0.000 2.093 210 L HA -0.163 4.170 4.340 -0.011 0.000 0.208 210 L C 1.953 178.848 176.870 0.040 0.000 1.085 210 L CA 1.133 55.999 54.840 0.043 0.000 0.755 210 L CB -0.554 41.525 42.059 0.033 0.000 0.904 210 L HN 0.256 nan 8.230 nan 0.000 0.435 211 D N 0.401 120.822 120.400 0.034 0.000 2.117 211 D HA -0.140 4.493 4.640 -0.011 0.000 0.197 211 D C 2.400 178.721 176.300 0.036 0.000 0.987 211 D CA 1.171 55.189 54.000 0.031 0.000 0.829 211 D CB -0.143 40.673 40.800 0.026 0.000 0.961 211 D HN 0.269 nan 8.370 nan 0.000 0.460 212 L N 0.186 121.435 121.223 0.042 0.000 2.141 212 L HA -0.080 4.253 4.340 -0.011 0.000 0.209 212 L C 2.489 179.392 176.870 0.056 0.000 1.094 212 L CA 0.421 55.289 54.840 0.047 0.000 0.763 212 L CB -0.259 41.831 42.059 0.050 0.000 0.908 212 L HN 0.023 nan 8.230 nan 0.000 0.437 213 L N -0.123 121.137 121.223 0.062 0.000 2.046 213 L HA -0.248 4.086 4.340 -0.011 0.000 0.208 213 L C 2.731 179.638 176.870 0.061 0.000 1.077 213 L CA 1.378 56.261 54.840 0.073 0.000 0.747 213 L CB -0.516 41.593 42.059 0.084 0.000 0.896 213 L HN 0.268 nan 8.230 nan 0.000 0.432 214 K N 0.056 120.484 120.400 0.047 0.000 2.026 214 K HA -0.188 4.125 4.320 -0.011 0.000 0.208 214 K C 2.164 178.784 176.600 0.033 0.000 1.048 214 K CA 2.027 58.335 56.287 0.035 0.000 0.929 214 K CB -0.103 32.413 32.500 0.027 0.000 0.713 214 K HN 0.428 nan 8.250 nan 0.000 0.439 215 T N -0.722 113.854 114.554 0.036 0.000 2.821 215 T HA -0.122 4.221 4.350 -0.011 0.000 0.267 215 T C 1.422 176.149 174.700 0.045 0.000 1.046 215 T CA 1.408 63.529 62.100 0.034 0.000 1.139 215 T CB -0.392 68.495 68.868 0.031 0.000 0.871 215 T HN 0.156 nan 8.240 nan 0.000 0.454 216 D N 1.243 121.677 120.400 0.057 0.000 2.149 216 D HA -0.080 4.553 4.640 -0.011 0.000 0.198 216 D C 2.226 178.579 176.300 0.090 0.000 0.990 216 D CA 0.920 54.967 54.000 0.078 0.000 0.839 216 D CB -0.382 40.473 40.800 0.092 0.000 0.948 216 D HN 0.464 nan 8.370 nan 0.000 0.460 217 R N 0.328 120.868 120.500 0.067 0.000 2.096 217 R HA -0.090 4.243 4.340 -0.011 0.000 0.235 217 R C 2.226 178.545 176.300 0.031 0.000 1.127 217 R CA 1.621 57.747 56.100 0.043 0.000 0.968 217 R CB -0.392 29.916 30.300 0.013 0.000 0.861 217 R HN 0.196 nan 8.270 nan 0.000 0.440 218 G N -0.146 108.672 108.800 0.030 0.000 2.404 218 G HA2 -0.178 3.775 3.960 -0.011 0.000 0.215 218 G HA3 -0.178 3.775 3.960 -0.011 0.000 0.215 218 G C 1.391 176.318 174.900 0.046 0.000 1.174 218 G CA 0.714 45.828 45.100 0.023 0.000 0.780 218 G HN 0.209 nan 8.290 nan 0.000 0.537 219 V N 1.583 121.536 119.914 0.064 0.000 2.343 219 V HA -0.129 3.984 4.120 -0.011 0.000 0.247 219 V C 3.249 179.438 176.094 0.158 0.000 1.051 219 V CA 1.992 64.343 62.300 0.085 0.000 1.036 219 V CB -0.718 31.138 31.823 0.055 0.000 0.654 219 V HN 0.453 nan 8.190 nan 0.000 0.451 220 A N -1.276 121.646 122.820 0.169 0.000 2.168 220 A HA 0.004 4.317 4.320 -0.011 0.000 0.215 220 A C 1.425 179.133 177.584 0.207 0.000 1.152 220 A CA 0.956 53.166 52.037 0.287 0.000 0.716 220 A CB -0.305 18.973 19.000 0.463 0.000 0.794 220 A HN 0.656 nan 8.150 nan 0.000 0.465 221 S N -1.348 114.389 115.700 0.061 0.000 3.749 221 S HA -0.145 4.318 4.470 -0.011 0.000 0.348 221 S C 0.044 174.605 174.600 -0.065 0.000 1.045 221 S CA 0.670 58.854 58.200 -0.026 0.000 1.051 221 S CB -2.041 61.096 63.200 -0.105 0.000 0.898 221 S HN 0.557 nan 8.310 nan 0.000 0.472 222 I N 1.339 121.838 120.570 -0.118 0.000 2.496 222 I HA 0.198 4.361 4.170 -0.011 0.000 0.285 222 I C 0.674 176.656 176.117 -0.225 0.000 1.080 222 I CA -0.147 60.972 61.300 -0.301 0.000 1.404 222 I CB 0.638 38.421 38.000 -0.362 0.000 1.403 222 I HN 0.257 nan 8.210 nan 0.000 0.539 223 L N 6.027 127.094 121.223 -0.261 0.000 2.292 223 L HA 0.272 4.605 4.340 -0.011 0.000 0.284 223 L C 0.402 177.165 176.870 -0.177 0.000 1.065 223 L CA -0.167 54.563 54.840 -0.183 0.000 0.806 223 L CB 1.158 43.115 42.059 -0.169 0.000 1.175 223 L HN 0.593 nan 8.230 nan 0.000 0.431 224 S N 3.589 119.219 115.700 -0.116 0.000 2.592 224 S HA 0.344 4.807 4.470 -0.011 0.000 0.271 224 S C -2.005 172.560 174.600 -0.057 0.000 1.326 224 S CA -0.792 57.355 58.200 -0.090 0.000 1.024 224 S CB 0.654 63.813 63.200 -0.067 0.000 0.921 224 S HN 0.465 nan 8.310 nan 0.000 0.527 225 P HA 0.546 nan 4.420 nan 0.000 0.286 225 P C -1.097 176.195 177.300 -0.014 0.000 1.261 225 P CA -0.485 62.592 63.100 -0.039 0.000 0.821 225 P CB 0.916 32.596 31.700 -0.034 0.000 1.013 226 V N -0.871 118.988 119.914 -0.091 0.000 3.206 226 V HA 0.350 4.463 4.120 -0.011 0.000 0.305 226 V C 0.096 176.076 176.094 -0.191 0.000 1.257 226 V CA -0.822 61.445 62.300 -0.056 0.000 1.057 226 V CB 1.374 33.119 31.823 -0.129 0.000 1.075 226 V HN 0.391 nan 8.190 nan 0.000 0.443 227 Y N 0.349 120.685 120.300 0.061 0.000 2.502 227 Y HA 0.419 4.959 4.550 -0.017 0.000 0.295 227 Y C 0.856 176.523 175.900 -0.388 0.000 1.193 227 Y CA -0.273 57.796 58.100 -0.051 0.000 1.295 227 Y CB 0.048 38.613 38.460 0.176 0.000 1.059 227 Y HN 0.375 nan 8.280 nan 0.000 0.514 228 L N 1.072 122.019 121.223 -0.459 0.000 2.514 228 L HA -0.077 4.256 4.340 -0.011 0.000 0.280 228 L C 1.241 178.063 176.870 -0.081 0.000 1.223 228 L CA 0.572 55.186 54.840 -0.376 0.000 0.864 228 L CB 0.584 42.525 42.059 -0.198 0.000 1.118 228 L HN 0.071 nan 8.230 nan 0.000 0.494 229 K N 2.331 122.748 120.400 0.029 0.000 2.374 229 K HA 0.412 4.725 4.320 -0.011 0.000 0.196 229 K C 0.114 176.748 176.600 0.058 0.000 1.023 229 K CA 0.282 56.612 56.287 0.072 0.000 1.103 229 K CB 0.572 33.149 32.500 0.128 0.000 0.848 229 K HN 0.683 nan 8.250 nan 0.000 0.528 230 A N 0.000 122.849 122.820 0.049 0.000 2.254 230 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 230 A CA 0.000 52.062 52.037 0.041 0.000 0.836 230 A CB 0.000 19.034 19.000 0.057 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486