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 1ggg_1_A DATA FIRST_RESID 5 DATA SEQUENCE LVVATDTAFV PFEFKQGDLY VGFDVDLWAA IAKELKLDYE LKPMDFSGII DATA SEQUENCE PALQTKNVDL ALAGITITDE RKKAIDFSDG YYKSGLLVMV KANNNDVKSV DATA SEQUENCE KDLDGKVVAV KSGTGSVDYA KANIKTKDLR QFPNIDNAYM ELGTNRADAV DATA SEQUENCE LHDTPNILYF IKTAGNGQFK AVGDSLEAQQ YGIAFPKGSD ELRDKVNGAL DATA SEQUENCE KTLRENGTYN EIYKKWFGTE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.947 176.870 0.129 0.000 1.165 5 L CA 0.000 54.924 54.840 0.140 0.000 0.813 5 L CB 0.000 42.180 42.059 0.201 0.000 0.961 6 V N 2.954 122.892 119.914 0.041 0.000 2.333 6 V HA 0.422 4.545 4.120 0.006 0.000 0.274 6 V C -0.105 175.940 176.094 -0.083 0.000 1.028 6 V CA -0.600 61.702 62.300 0.003 0.000 0.851 6 V CB 1.782 33.590 31.823 -0.024 0.000 1.000 6 V HN 0.455 nan 8.190 nan 0.000 0.456 7 V N 5.337 125.184 119.914 -0.111 0.000 2.417 7 V HA 0.926 5.049 4.120 0.006 0.000 0.291 7 V C 0.287 176.242 176.094 -0.233 0.000 1.024 7 V CA -0.175 61.945 62.300 -0.299 0.000 0.861 7 V CB 1.395 32.850 31.823 -0.614 0.000 0.985 7 V HN 1.006 nan 8.190 nan 0.000 0.436 8 A N 5.041 127.711 122.820 -0.250 0.000 2.312 8 A HA 0.955 5.279 4.320 0.006 0.000 0.328 8 A C 0.239 177.710 177.584 -0.190 0.000 1.158 8 A CA 0.033 51.951 52.037 -0.198 0.000 0.821 8 A CB 1.364 20.253 19.000 -0.185 0.000 1.170 8 A HN 1.321 nan 8.150 nan 0.000 0.490 9 T N -0.980 113.487 114.554 -0.145 0.000 2.838 9 T HA 0.522 4.875 4.350 0.006 0.000 0.292 9 T C -0.517 174.175 174.700 -0.012 0.000 1.113 9 T CA -0.773 61.285 62.100 -0.070 0.000 1.008 9 T CB 1.095 69.932 68.868 -0.051 0.000 1.259 9 T HN 0.525 nan 8.240 nan 0.000 0.520 10 D N 0.260 120.716 120.400 0.094 0.000 2.363 10 D HA 0.208 4.851 4.640 0.006 0.000 0.240 10 D C 1.336 177.747 176.300 0.185 0.000 1.236 10 D CA 0.164 54.253 54.000 0.148 0.000 0.927 10 D CB 1.219 42.133 40.800 0.191 0.000 1.150 10 D HN 0.703 nan 8.370 nan 0.000 0.458 11 T N -0.721 113.952 114.554 0.199 0.000 3.009 11 T HA 0.368 4.722 4.350 0.006 0.000 0.258 11 T C 0.490 175.387 174.700 0.328 0.000 1.063 11 T CA 0.210 62.474 62.100 0.273 0.000 1.139 11 T CB 0.344 69.322 68.868 0.183 0.000 0.890 11 T HN 0.476 nan 8.240 nan 0.000 0.471 12 A N 0.923 123.904 122.820 0.267 0.000 2.485 12 A HA 0.616 4.940 4.320 0.006 0.000 0.285 12 A C -1.773 176.001 177.584 0.318 0.000 1.045 12 A CA -0.680 51.526 52.037 0.281 0.000 0.792 12 A CB 0.900 20.019 19.000 0.199 0.000 1.307 12 A HN 0.219 nan 8.150 nan 0.000 0.406 13 F N 4.080 124.118 119.950 0.146 0.000 2.931 13 F HA 0.443 4.974 4.527 0.006 0.000 0.375 13 F C -0.817 175.064 175.800 0.134 0.000 1.243 13 F CA -1.069 56.990 58.000 0.098 0.000 1.206 13 F CB 0.903 39.936 39.000 0.054 0.000 1.643 13 F HN 0.341 nan 8.300 nan 0.000 0.593 14 V N 6.718 126.617 119.914 -0.025 0.000 2.655 14 V HA 0.220 4.343 4.120 0.006 0.000 0.300 14 V C -1.444 174.368 176.094 -0.470 0.000 1.044 14 V CA -0.622 61.450 62.300 -0.379 0.000 1.095 14 V CB 0.811 32.341 31.823 -0.488 0.000 0.952 14 V HN 0.538 nan 8.190 nan 0.000 0.485 15 P HA 0.248 nan 4.420 nan 0.000 0.254 15 P C 0.611 177.444 177.300 -0.778 0.000 1.620 15 P CA -0.038 62.500 63.100 -0.936 0.000 1.050 15 P CB 0.131 30.878 31.700 -1.589 0.000 1.539 16 F N 1.397 121.062 119.950 -0.476 0.000 2.219 16 F HA 0.059 4.589 4.527 0.006 0.000 0.294 16 F C 1.401 177.153 175.800 -0.080 0.000 1.086 16 F CA 0.885 58.724 58.000 -0.269 0.000 1.330 16 F CB 0.118 38.976 39.000 -0.236 0.000 1.047 16 F HN -0.021 nan 8.300 nan 0.000 0.495 17 E N 0.580 120.951 120.200 0.285 0.000 2.311 17 E HA 0.407 4.760 4.350 0.006 0.000 0.281 17 E C -1.469 175.392 176.600 0.434 0.000 0.905 17 E CA -0.784 55.794 56.400 0.296 0.000 0.778 17 E CB 1.549 31.456 29.700 0.345 0.000 1.240 17 E HN 0.085 nan 8.360 nan 0.000 0.410 18 F N -0.940 118.992 119.950 -0.030 0.000 2.688 18 F HA 0.563 5.094 4.527 0.006 0.000 0.308 18 F C -0.609 174.842 175.800 -0.581 0.000 1.117 18 F CA -1.305 56.561 58.000 -0.223 0.000 0.976 18 F CB 1.014 39.951 39.000 -0.104 0.000 1.291 18 F HN 0.314 nan 8.300 nan 0.000 0.439 19 K N 1.025 120.940 120.400 -0.809 0.000 2.336 19 K HA 0.293 4.617 4.320 0.006 0.000 0.262 19 K C -0.920 175.436 176.600 -0.406 0.000 0.992 19 K CA 0.063 55.849 56.287 -0.835 0.000 0.927 19 K CB 0.601 32.837 32.500 -0.439 0.000 0.956 19 K HN 0.874 nan 8.250 nan 0.000 0.495 20 Q N 1.579 121.202 119.800 -0.294 0.000 2.526 20 Q HA 0.266 4.609 4.340 0.006 0.000 0.238 20 Q C -0.156 175.803 176.000 -0.069 0.000 0.866 20 Q CA 0.332 56.052 55.803 -0.139 0.000 0.801 20 Q CB 1.135 29.767 28.738 -0.177 0.000 1.380 20 Q HN 0.844 nan 8.270 nan 0.000 0.446 21 G N 3.511 112.295 108.800 -0.028 0.000 2.601 21 G HA2 -0.401 3.563 3.960 0.006 0.000 0.306 21 G HA3 -0.401 3.563 3.960 0.006 0.000 0.306 21 G C 0.469 175.363 174.900 -0.009 0.000 1.172 21 G CA 0.682 45.777 45.100 -0.009 0.000 0.966 21 G HN 0.621 nan 8.290 nan 0.000 0.542 22 D N 0.248 120.648 120.400 0.001 0.000 2.423 22 D HA 0.322 4.965 4.640 0.006 0.000 0.208 22 D C 1.377 177.705 176.300 0.047 0.000 1.068 22 D CA 0.847 54.860 54.000 0.023 0.000 0.860 22 D CB 0.127 40.941 40.800 0.023 0.000 0.992 22 D HN 0.557 nan 8.370 nan 0.000 0.504 23 L N -2.129 119.111 121.223 0.028 0.000 2.578 23 L HA 0.553 4.897 4.340 0.006 0.000 0.259 23 L C -0.465 176.445 176.870 0.068 0.000 1.082 23 L CA -1.059 53.826 54.840 0.075 0.000 0.843 23 L CB -0.410 41.676 42.059 0.045 0.000 1.535 23 L HN -0.276 nan 8.230 nan 0.000 0.510 24 Y N -1.180 119.086 120.300 -0.057 0.000 2.509 24 Y HA 0.827 5.381 4.550 0.006 0.000 0.341 24 Y C -0.277 175.529 175.900 -0.157 0.000 1.038 24 Y CA -0.717 57.316 58.100 -0.112 0.000 1.089 24 Y CB 2.327 40.755 38.460 -0.054 0.000 1.241 24 Y HN 0.388 nan 8.280 nan 0.000 0.468 25 V N 0.767 120.528 119.914 -0.255 0.000 3.188 25 V HA 0.962 5.085 4.120 0.006 0.000 0.305 25 V C -0.216 175.597 176.094 -0.468 0.000 1.232 25 V CA -0.340 61.788 62.300 -0.287 0.000 1.043 25 V CB 2.022 33.641 31.823 -0.341 0.000 1.068 25 V HN 1.005 nan 8.190 nan 0.000 0.439 26 G N 0.452 108.970 108.800 -0.470 0.000 2.368 26 G HA2 0.162 4.125 3.960 0.006 0.000 0.302 26 G HA3 0.162 4.125 3.960 0.006 0.000 0.302 26 G C -0.516 173.863 174.900 -0.868 0.000 1.329 26 G CA 0.029 44.579 45.100 -0.917 0.000 0.935 26 G HN 0.846 nan 8.290 nan 0.000 0.590 27 F N 0.462 119.706 119.950 -1.177 0.000 2.146 27 F HA 0.071 4.602 4.527 0.006 0.000 0.298 27 F C 2.138 177.862 175.800 -0.127 0.000 1.096 27 F CA 2.551 60.144 58.000 -0.677 0.000 1.275 27 F CB 0.105 38.661 39.000 -0.740 0.000 1.008 27 F HN 0.382 nan 8.300 nan 0.000 0.480 28 D N 0.053 120.576 120.400 0.204 0.000 2.117 28 D HA -0.145 4.499 4.640 0.006 0.000 0.197 28 D C 2.506 178.850 176.300 0.073 0.000 0.987 28 D CA 1.547 55.681 54.000 0.223 0.000 0.829 28 D CB -0.449 40.553 40.800 0.336 0.000 0.961 28 D HN 0.231 nan 8.370 nan 0.000 0.460 29 V N 1.328 121.269 119.914 0.045 0.000 2.427 29 V HA -0.183 3.940 4.120 0.006 0.000 0.248 29 V C 1.719 177.849 176.094 0.061 0.000 1.051 29 V CA 1.591 63.938 62.300 0.079 0.000 1.048 29 V CB -0.313 31.552 31.823 0.071 0.000 0.666 29 V HN 0.085 nan 8.190 nan 0.000 0.456 30 D N -0.339 120.051 120.400 -0.016 0.000 2.194 30 D HA -0.074 4.570 4.640 0.006 0.000 0.204 30 D C 1.922 178.161 176.300 -0.102 0.000 0.964 30 D CA 0.767 54.755 54.000 -0.020 0.000 0.846 30 D CB -0.039 40.784 40.800 0.038 0.000 0.962 30 D HN 0.356 nan 8.370 nan 0.000 0.490 31 L N 0.173 121.276 121.223 -0.200 0.000 2.027 31 L HA -0.051 4.292 4.340 0.006 0.000 0.206 31 L C 2.123 178.938 176.870 -0.092 0.000 1.074 31 L CA 1.432 56.145 54.840 -0.213 0.000 0.745 31 L CB -0.470 41.392 42.059 -0.329 0.000 0.898 31 L HN 0.186 nan 8.230 nan 0.000 0.433 32 W N 0.293 121.486 121.300 -0.179 0.000 2.358 32 W HA -0.232 4.431 4.660 0.005 0.000 0.303 32 W C 2.157 178.583 176.519 -0.156 0.000 1.208 32 W CA 1.639 58.867 57.345 -0.196 0.000 1.274 32 W CB -0.139 29.174 29.460 -0.244 0.000 1.138 32 W HN 0.357 nan 8.180 nan 0.000 0.515 33 A N 1.115 123.776 122.820 -0.265 0.000 1.908 33 A HA -0.140 4.184 4.320 0.006 0.000 0.218 33 A C 2.135 179.571 177.584 -0.246 0.000 1.181 33 A CA 2.726 54.643 52.037 -0.200 0.000 0.627 33 A CB -1.320 17.696 19.000 0.027 0.000 0.818 33 A HN 0.342 nan 8.150 nan 0.000 0.445 34 A N -0.280 122.422 122.820 -0.197 0.000 1.898 34 A HA -0.033 4.290 4.320 0.006 0.000 0.216 34 A C 2.132 179.582 177.584 -0.224 0.000 1.181 34 A CA 1.424 53.367 52.037 -0.155 0.000 0.620 34 A CB -0.539 18.408 19.000 -0.087 0.000 0.819 34 A HN 0.495 nan 8.150 nan 0.000 0.442 35 I N -0.297 120.068 120.570 -0.342 0.000 2.179 35 I HA -0.278 3.895 4.170 0.006 0.000 0.242 35 I C 3.005 178.804 176.117 -0.529 0.000 1.088 35 I CA 1.012 62.081 61.300 -0.385 0.000 1.357 35 I CB -0.369 37.390 38.000 -0.401 0.000 1.051 35 I HN 0.368 nan 8.210 nan 0.000 0.409 36 A N 1.434 123.716 122.820 -0.896 0.000 1.917 36 A HA -0.270 4.054 4.320 0.006 0.000 0.219 36 A C 2.397 179.826 177.584 -0.259 0.000 1.182 36 A CA 2.200 53.822 52.037 -0.691 0.000 0.633 36 A CB -0.563 17.970 19.000 -0.778 0.000 0.819 36 A HN 0.427 nan 8.150 nan 0.000 0.448 37 K N -0.527 119.755 120.400 -0.197 0.000 2.155 37 K HA -0.119 4.204 4.320 0.006 0.000 0.203 37 K C 1.329 177.881 176.600 -0.079 0.000 1.052 37 K CA 1.550 57.781 56.287 -0.092 0.000 0.948 37 K CB -0.345 32.116 32.500 -0.066 0.000 0.728 37 K HN 0.334 nan 8.250 nan 0.000 0.448 38 E N 1.244 121.384 120.200 -0.101 0.000 2.118 38 E HA -0.089 4.265 4.350 0.006 0.000 0.195 38 E C 2.061 178.629 176.600 -0.054 0.000 0.992 38 E CA 0.988 57.348 56.400 -0.065 0.000 0.804 38 E CB -0.095 29.567 29.700 -0.063 0.000 0.741 38 E HN 0.416 nan 8.360 nan 0.000 0.458 39 L N -0.271 120.906 121.223 -0.077 0.000 2.567 39 L HA 0.087 4.431 4.340 0.006 0.000 0.225 39 L C 0.058 176.918 176.870 -0.018 0.000 1.119 39 L CA -0.151 54.664 54.840 -0.042 0.000 0.871 39 L CB 0.026 42.058 42.059 -0.045 0.000 1.036 39 L HN -0.086 nan 8.230 nan 0.000 0.459 40 K N 1.048 121.434 120.400 -0.023 0.000 3.150 40 K HA -0.138 4.186 4.320 0.006 0.000 0.267 40 K C -0.788 175.832 176.600 0.033 0.000 1.028 40 K CA 0.690 56.979 56.287 0.003 0.000 0.753 40 K CB -1.808 30.696 32.500 0.006 0.000 1.288 40 K HN 0.222 nan 8.250 nan 0.000 0.473 41 L N 0.706 121.960 121.223 0.051 0.000 2.295 41 L HA 0.369 4.712 4.340 0.006 0.000 0.285 41 L C 0.350 177.351 176.870 0.218 0.000 1.035 41 L CA -0.979 53.939 54.840 0.130 0.000 0.806 41 L CB 1.251 43.399 42.059 0.148 0.000 1.214 41 L HN 0.072 nan 8.230 nan 0.000 0.426 42 D N 2.173 122.686 120.400 0.189 0.000 2.225 42 D HA 0.538 5.182 4.640 0.006 0.000 0.249 42 D C -0.796 175.675 176.300 0.286 0.000 1.052 42 D CA 0.298 54.391 54.000 0.156 0.000 0.909 42 D CB 1.613 42.451 40.800 0.064 0.000 1.186 42 D HN 0.359 nan 8.370 nan 0.000 0.431 43 Y N -1.856 118.507 120.300 0.105 0.000 2.750 43 Y HA 0.550 5.104 4.550 0.006 0.000 0.335 43 Y C -1.519 174.432 175.900 0.084 0.000 1.252 43 Y CA -1.180 56.997 58.100 0.128 0.000 1.064 43 Y CB 1.288 39.908 38.460 0.267 0.000 1.321 43 Y HN 0.253 nan 8.280 nan 0.000 0.451 44 E N 1.601 121.924 120.200 0.204 0.000 2.292 44 E HA 0.467 4.820 4.350 0.006 0.000 0.272 44 E C -2.075 174.603 176.600 0.130 0.000 0.881 44 E CA -0.871 55.567 56.400 0.064 0.000 0.754 44 E CB 2.120 31.832 29.700 0.020 0.000 1.201 44 E HN 0.823 nan 8.360 nan 0.000 0.425 45 L N 4.284 125.549 121.223 0.070 0.000 2.276 45 L HA 0.404 4.748 4.340 0.006 0.000 0.286 45 L C -0.497 176.326 176.870 -0.078 0.000 1.061 45 L CA -0.238 54.611 54.840 0.015 0.000 0.807 45 L CB 0.967 43.029 42.059 0.004 0.000 1.177 45 L HN 0.537 nan 8.230 nan 0.000 0.429 46 K N 6.527 126.858 120.400 -0.115 0.000 2.579 46 K HA 0.427 4.751 4.320 0.006 0.000 0.225 46 K C -2.577 173.927 176.600 -0.159 0.000 0.992 46 K CA -1.594 54.620 56.287 -0.122 0.000 1.018 46 K CB 1.543 33.990 32.500 -0.088 0.000 1.249 46 K HN 0.214 nan 8.250 nan 0.000 0.489 47 P HA 0.090 nan 4.420 nan 0.000 0.268 47 P C -0.841 176.410 177.300 -0.081 0.000 1.205 47 P CA 0.117 63.101 63.100 -0.193 0.000 0.771 47 P CB 0.620 32.152 31.700 -0.279 0.000 0.858 48 M N -0.768 118.806 119.600 -0.044 0.000 2.660 48 M HA 0.409 4.893 4.480 0.006 0.000 0.281 48 M C -1.827 174.472 176.300 -0.001 0.000 1.131 48 M CA -0.904 54.380 55.300 -0.026 0.000 0.858 48 M CB 1.379 33.943 32.600 -0.059 0.000 1.732 48 M HN -0.093 nan 8.290 nan 0.000 0.516 49 D N 2.036 122.443 120.400 0.011 0.000 2.493 49 D HA 0.133 4.777 4.640 0.006 0.000 0.240 49 D C 0.506 176.829 176.300 0.039 0.000 1.142 49 D CA 0.588 54.614 54.000 0.043 0.000 0.872 49 D CB 0.550 41.370 40.800 0.032 0.000 1.173 49 D HN 0.534 nan 8.370 nan 0.000 0.467 50 F N 2.501 122.407 119.950 -0.073 0.000 2.141 50 F HA -0.339 4.192 4.527 0.007 0.000 0.300 50 F C 2.377 178.123 175.800 -0.090 0.000 1.079 50 F CA 2.031 59.969 58.000 -0.104 0.000 1.264 50 F CB -0.274 38.640 39.000 -0.143 0.000 1.011 50 F HN 0.443 nan 8.300 nan 0.000 0.487 51 S N -0.871 114.845 115.700 0.027 0.000 2.419 51 S HA -0.071 4.403 4.470 0.006 0.000 0.233 51 S C 2.141 176.668 174.600 -0.123 0.000 1.016 51 S CA 0.913 59.097 58.200 -0.027 0.000 0.974 51 S CB -1.201 62.012 63.200 0.022 0.000 0.786 51 S HN 0.435 nan 8.310 nan 0.000 0.492 52 G N 0.327 109.048 108.800 -0.133 0.000 3.042 52 G HA2 0.337 4.300 3.960 0.006 0.000 0.212 52 G HA3 0.337 4.300 3.960 0.006 0.000 0.212 52 G C 1.133 175.917 174.900 -0.194 0.000 1.166 52 G CA -0.060 44.960 45.100 -0.133 0.000 0.767 52 G HN 0.530 nan 8.290 nan 0.000 0.546 53 I N 0.094 120.478 120.570 -0.310 0.000 2.339 53 I HA 0.039 4.213 4.170 0.006 0.000 0.245 53 I C 2.424 178.346 176.117 -0.325 0.000 1.096 53 I CA 0.689 61.775 61.300 -0.357 0.000 1.408 53 I CB 0.031 37.709 38.000 -0.536 0.000 1.092 53 I HN 0.115 nan 8.210 nan 0.000 0.423 54 I N 0.787 121.151 120.570 -0.343 0.000 2.333 54 I HA -0.113 4.060 4.170 0.006 0.000 0.246 54 I C -0.462 175.551 176.117 -0.173 0.000 1.106 54 I CA 0.932 62.082 61.300 -0.249 0.000 1.411 54 I CB -1.693 36.176 38.000 -0.219 0.000 1.082 54 I HN 0.088 nan 8.210 nan 0.000 0.420 55 P HA -0.298 nan 4.420 nan 0.000 0.214 55 P C 1.500 178.735 177.300 -0.108 0.000 1.164 55 P CA 2.447 65.480 63.100 -0.112 0.000 0.942 55 P CB -0.080 31.559 31.700 -0.102 0.000 0.791 56 A N -1.559 121.189 122.820 -0.120 0.000 2.070 56 A HA -0.151 4.173 4.320 0.006 0.000 0.220 56 A C 2.309 179.827 177.584 -0.109 0.000 1.159 56 A CA 1.301 53.275 52.037 -0.106 0.000 0.656 56 A CB -1.545 17.389 19.000 -0.111 0.000 0.800 56 A HN 0.134 nan 8.150 nan 0.000 0.453 57 L N -1.352 119.790 121.223 -0.135 0.000 2.072 57 L HA -0.187 4.156 4.340 0.006 0.000 0.205 57 L C 2.804 179.615 176.870 -0.098 0.000 1.079 57 L CA 1.340 56.100 54.840 -0.132 0.000 0.752 57 L CB -0.352 41.600 42.059 -0.178 0.000 0.906 57 L HN 0.473 nan 8.230 nan 0.000 0.436 58 Q N -1.154 118.589 119.800 -0.094 0.000 2.230 58 Q HA -0.155 4.188 4.340 0.006 0.000 0.202 58 Q C 1.883 177.850 176.000 -0.054 0.000 0.963 58 Q CA 1.752 57.513 55.803 -0.070 0.000 0.866 58 Q CB 0.074 28.771 28.738 -0.069 0.000 0.931 58 Q HN 0.517 nan 8.270 nan 0.000 0.452 59 T N -2.711 111.809 114.554 -0.056 0.000 3.107 59 T HA 0.133 4.487 4.350 0.006 0.000 0.249 59 T C 0.281 174.957 174.700 -0.041 0.000 1.096 59 T CA -0.146 61.928 62.100 -0.044 0.000 1.012 59 T CB 0.075 68.917 68.868 -0.043 0.000 0.977 59 T HN 0.133 nan 8.240 nan 0.000 0.527 60 K N 1.022 121.394 120.400 -0.047 0.000 3.071 60 K HA -0.137 4.186 4.320 0.006 0.000 0.265 60 K C 0.124 176.700 176.600 -0.041 0.000 1.060 60 K CA 0.627 56.889 56.287 -0.041 0.000 0.767 60 K CB -1.686 30.798 32.500 -0.027 0.000 1.241 60 K HN 0.327 nan 8.250 nan 0.000 0.486 61 N N 0.418 119.088 118.700 -0.051 0.000 2.434 61 N HA 0.051 4.794 4.740 0.006 0.000 0.196 61 N C -0.521 174.954 175.510 -0.058 0.000 1.183 61 N CA 0.482 53.503 53.050 -0.049 0.000 0.849 61 N CB 0.605 39.061 38.487 -0.051 0.000 0.992 61 N HN 0.065 nan 8.380 nan 0.000 0.460 62 V N -0.193 119.681 119.914 -0.067 0.000 3.036 62 V HA 0.061 4.185 4.120 0.006 0.000 0.288 62 V C -0.469 175.575 176.094 -0.085 0.000 1.407 62 V CA -0.714 61.534 62.300 -0.087 0.000 0.983 62 V CB 2.692 34.443 31.823 -0.120 0.000 1.128 62 V HN -0.043 nan 8.190 nan 0.000 0.439 63 D N 2.292 122.640 120.400 -0.087 0.000 2.324 63 D HA 0.180 4.823 4.640 0.006 0.000 0.212 63 D C 0.041 176.292 176.300 -0.082 0.000 0.984 63 D CA 0.846 54.815 54.000 -0.052 0.000 0.885 63 D CB 1.072 41.864 40.800 -0.013 0.000 0.996 63 D HN 0.347 nan 8.370 nan 0.000 0.505 64 L N -2.194 118.893 121.223 -0.226 0.000 2.892 64 L HA 0.820 5.163 4.340 0.006 0.000 0.269 64 L C -1.833 174.756 176.870 -0.467 0.000 1.058 64 L CA -1.327 53.264 54.840 -0.416 0.000 0.923 64 L CB 1.156 42.855 42.059 -0.600 0.000 1.518 64 L HN -0.190 nan 8.230 nan 0.000 0.402 65 A N 1.078 123.583 122.820 -0.524 0.000 2.488 65 A HA 0.805 5.128 4.320 0.006 0.000 0.295 65 A C -1.730 175.650 177.584 -0.340 0.000 1.045 65 A CA -0.277 51.519 52.037 -0.401 0.000 0.703 65 A CB 1.647 20.457 19.000 -0.316 0.000 1.271 65 A HN 0.634 nan 8.150 nan 0.000 0.400 66 L N 2.153 123.221 121.223 -0.259 0.000 2.384 66 L HA 0.639 4.982 4.340 0.006 0.000 0.261 66 L C 0.471 177.354 176.870 0.021 0.000 1.024 66 L CA 0.349 55.139 54.840 -0.084 0.000 0.899 66 L CB 1.729 43.743 42.059 -0.075 0.000 1.243 66 L HN 0.904 nan 8.230 nan 0.000 0.449 67 A N 2.474 125.322 122.820 0.047 0.000 3.248 67 A HA 0.587 4.910 4.320 0.006 0.000 0.315 67 A C 1.063 178.643 177.584 -0.007 0.000 0.974 67 A CA -0.083 52.015 52.037 0.102 0.000 0.939 67 A CB -0.100 18.990 19.000 0.151 0.000 1.061 67 A HN 0.803 nan 8.150 nan 0.000 0.481 68 G N 0.895 109.633 108.800 -0.104 0.000 2.396 68 G HA2 -0.241 3.722 3.960 0.006 0.000 0.288 68 G HA3 -0.241 3.722 3.960 0.006 0.000 0.288 68 G C 0.016 174.378 174.900 -0.897 0.000 0.926 68 G CA 0.750 45.407 45.100 -0.739 0.000 1.211 68 G HN 0.709 nan 8.290 nan 0.000 0.496 69 I N 0.828 121.140 120.570 -0.430 0.000 2.342 69 I HA 0.208 4.382 4.170 0.006 0.000 0.291 69 I C 0.852 176.921 176.117 -0.080 0.000 1.010 69 I CA -0.421 60.817 61.300 -0.104 0.000 1.308 69 I CB 1.305 39.413 38.000 0.178 0.000 1.400 69 I HN 0.051 nan 8.210 nan 0.000 0.488 70 T N 7.092 121.622 114.554 -0.039 0.000 2.832 70 T HA 0.393 4.746 4.350 0.006 0.000 0.296 70 T C 0.355 174.993 174.700 -0.103 0.000 0.968 70 T CA -0.316 61.796 62.100 0.021 0.000 1.107 70 T CB 0.501 69.393 68.868 0.040 0.000 0.916 70 T HN 0.285 nan 8.240 nan 0.000 0.517 71 I N 4.719 125.091 120.570 -0.330 0.000 2.389 71 I HA 0.145 4.319 4.170 0.006 0.000 0.295 71 I C 1.292 177.214 176.117 -0.325 0.000 1.117 71 I CA -0.173 60.663 61.300 -0.774 0.000 1.317 71 I CB -0.354 37.197 38.000 -0.747 0.000 1.431 71 I HN 0.703 nan 8.210 nan 0.000 0.521 72 T N 0.102 114.554 114.554 -0.170 0.000 2.927 72 T HA 0.325 4.678 4.350 0.006 0.000 0.286 72 T C 0.577 175.287 174.700 0.015 0.000 1.040 72 T CA -0.802 61.271 62.100 -0.045 0.000 1.010 72 T CB 2.279 71.153 68.868 0.011 0.000 1.177 72 T HN 0.346 nan 8.240 nan 0.000 0.546 73 D N 0.023 120.438 120.400 0.026 0.000 2.213 73 D HA -0.037 4.606 4.640 0.006 0.000 0.205 73 D C 2.017 178.357 176.300 0.068 0.000 0.961 73 D CA 0.686 54.713 54.000 0.046 0.000 0.853 73 D CB 0.197 41.014 40.800 0.028 0.000 0.967 73 D HN 0.750 nan 8.370 nan 0.000 0.496 74 E N 0.880 121.116 120.200 0.060 0.000 2.268 74 E HA -0.117 4.236 4.350 0.006 0.000 0.195 74 E C 1.897 178.547 176.600 0.082 0.000 0.995 74 E CA 0.381 56.816 56.400 0.059 0.000 0.836 74 E CB -0.180 29.545 29.700 0.043 0.000 0.763 74 E HN 0.251 nan 8.360 nan 0.000 0.491 75 R N 0.912 121.490 120.500 0.130 0.000 2.127 75 R HA 0.071 4.415 4.340 0.006 0.000 0.217 75 R C 2.200 178.629 176.300 0.216 0.000 1.074 75 R CA 0.575 56.788 56.100 0.189 0.000 0.991 75 R CB 0.124 30.596 30.300 0.287 0.000 0.895 75 R HN 0.047 nan 8.270 nan 0.000 0.450 76 K N 0.490 121.049 120.400 0.264 0.000 2.362 76 K HA -0.110 4.214 4.320 0.006 0.000 0.200 76 K C 1.692 178.360 176.600 0.114 0.000 1.046 76 K CA 0.897 57.329 56.287 0.240 0.000 0.952 76 K CB 0.100 32.732 32.500 0.219 0.000 0.753 76 K HN 0.155 nan 8.250 nan 0.000 0.466 77 K N 0.366 120.816 120.400 0.083 0.000 2.097 77 K HA -0.106 4.218 4.320 0.006 0.000 0.206 77 K C 2.007 178.622 176.600 0.025 0.000 1.049 77 K CA 1.355 57.669 56.287 0.046 0.000 0.933 77 K CB 0.003 32.525 32.500 0.037 0.000 0.717 77 K HN 0.094 nan 8.250 nan 0.000 0.442 78 A N 0.934 123.764 122.820 0.017 0.000 2.044 78 A HA 0.189 4.513 4.320 0.006 0.000 0.213 78 A C 1.157 178.709 177.584 -0.054 0.000 1.169 78 A CA 0.213 52.238 52.037 -0.020 0.000 0.724 78 A CB -0.047 18.935 19.000 -0.030 0.000 0.840 78 A HN 0.331 nan 8.150 nan 0.000 0.463 79 I N -5.155 115.371 120.570 -0.073 0.000 3.493 79 I HA 0.594 4.768 4.170 0.006 0.000 0.315 79 I C -1.982 174.064 176.117 -0.118 0.000 1.202 79 I CA -1.262 59.949 61.300 -0.148 0.000 0.943 79 I CB 1.378 39.186 38.000 -0.320 0.000 1.349 79 I HN -0.259 nan 8.210 nan 0.000 0.480 80 D N 0.443 120.762 120.400 -0.135 0.000 2.433 80 D HA 0.644 5.288 4.640 0.006 0.000 0.236 80 D C -1.459 174.821 176.300 -0.034 0.000 1.026 80 D CA 0.025 54.030 54.000 0.008 0.000 0.884 80 D CB 2.395 43.249 40.800 0.090 0.000 1.384 80 D HN 0.292 nan 8.370 nan 0.000 0.477 81 F N 0.157 120.232 119.950 0.209 0.000 2.556 81 F HA 0.342 4.873 4.527 0.006 0.000 0.327 81 F C 1.332 177.332 175.800 0.334 0.000 1.059 81 F CA -0.786 57.364 58.000 0.251 0.000 0.953 81 F CB 1.388 40.489 39.000 0.168 0.000 1.227 81 F HN 0.162 nan 8.300 nan 0.000 0.478 82 S N -0.281 115.798 115.700 0.633 0.000 2.633 82 S HA 0.213 4.687 4.470 0.006 0.000 0.257 82 S C -0.428 174.396 174.600 0.373 0.000 1.265 82 S CA -1.035 57.469 58.200 0.506 0.000 0.980 82 S CB 0.338 63.865 63.200 0.545 0.000 1.017 82 S HN 0.487 nan 8.310 nan 0.000 0.577 83 D N 0.784 121.356 120.400 0.287 0.000 2.378 83 D HA 0.333 4.977 4.640 0.006 0.000 0.238 83 D C 0.751 177.221 176.300 0.283 0.000 1.180 83 D CA 0.651 54.787 54.000 0.226 0.000 0.895 83 D CB -0.041 40.861 40.800 0.171 0.000 1.192 83 D HN 0.780 nan 8.370 nan 0.000 0.438 84 G N 0.163 109.081 108.800 0.196 0.000 2.380 84 G HA2 0.167 4.130 3.960 0.006 0.000 0.242 84 G HA3 0.167 4.130 3.960 0.006 0.000 0.242 84 G C 0.103 175.182 174.900 0.299 0.000 1.298 84 G CA -0.165 45.050 45.100 0.191 0.000 0.878 84 G HN 0.636 nan 8.290 nan 0.000 0.542 85 Y N 0.354 120.853 120.300 0.333 0.000 2.500 85 Y HA 0.577 5.130 4.550 0.006 0.000 0.246 85 Y C -0.431 175.874 175.900 0.675 0.000 1.146 85 Y CA -1.435 56.947 58.100 0.471 0.000 1.230 85 Y CB 0.162 38.952 38.460 0.550 0.000 1.214 85 Y HN 0.430 nan 8.280 nan 0.000 0.526 86 Y N 2.255 122.510 120.300 -0.076 0.000 2.390 86 Y HA 0.383 4.936 4.550 0.005 0.000 0.324 86 Y C -1.530 174.196 175.900 -0.291 0.000 1.151 86 Y CA -2.049 55.979 58.100 -0.119 0.000 1.053 86 Y CB 1.459 39.720 38.460 -0.332 0.000 1.277 86 Y HN 0.134 nan 8.280 nan 0.000 0.432 87 K N 3.449 123.452 120.400 -0.661 0.000 2.263 87 K HA 0.657 4.980 4.320 0.006 0.000 0.282 87 K C -0.434 175.743 176.600 -0.704 0.000 1.089 87 K CA -0.500 55.474 56.287 -0.521 0.000 0.907 87 K CB 1.767 34.052 32.500 -0.357 0.000 1.148 87 K HN 0.386 nan 8.250 nan 0.000 0.470 88 S N 2.001 117.411 115.700 -0.483 0.000 2.745 88 S HA 0.914 5.387 4.470 0.006 0.000 0.292 88 S C -0.057 174.422 174.600 -0.202 0.000 1.127 88 S CA 0.244 58.246 58.200 -0.329 0.000 1.007 88 S CB 1.194 64.227 63.200 -0.278 0.000 1.165 88 S HN 1.007 nan 8.310 nan 0.000 0.544 89 G N 0.124 108.842 108.800 -0.137 0.000 2.339 89 G HA2 0.268 4.231 3.960 0.006 0.000 0.275 89 G HA3 0.268 4.231 3.960 0.006 0.000 0.275 89 G C -2.424 172.400 174.900 -0.126 0.000 1.323 89 G CA -0.820 44.203 45.100 -0.128 0.000 0.927 89 G HN 0.621 nan 8.290 nan 0.000 0.486 90 L N 0.150 121.278 121.223 -0.159 0.000 2.331 90 L HA 0.894 5.238 4.340 0.006 0.000 0.275 90 L C 0.225 177.014 176.870 -0.134 0.000 1.022 90 L CA -0.785 53.965 54.840 -0.150 0.000 0.812 90 L CB 1.403 43.325 42.059 -0.228 0.000 1.257 90 L HN 0.669 nan 8.230 nan 0.000 0.435 91 L N 1.485 122.668 121.223 -0.068 0.000 2.409 91 L HA 0.626 4.969 4.340 0.006 0.000 0.262 91 L C -1.068 175.810 176.870 0.013 0.000 0.992 91 L CA -0.859 53.961 54.840 -0.034 0.000 0.817 91 L CB 2.632 44.685 42.059 -0.010 0.000 1.350 91 L HN 0.192 nan 8.230 nan 0.000 0.411 92 V N 3.556 123.483 119.914 0.022 0.000 2.509 92 V HA 0.425 4.549 4.120 0.006 0.000 0.284 92 V C 0.007 176.145 176.094 0.073 0.000 1.047 92 V CA -0.253 62.078 62.300 0.051 0.000 0.952 92 V CB 1.473 33.324 31.823 0.048 0.000 0.988 92 V HN 0.708 nan 8.190 nan 0.000 0.469 93 M N 6.593 126.247 119.600 0.091 0.000 2.327 93 M HA 0.740 5.223 4.480 0.006 0.000 0.298 93 M C -1.187 175.190 176.300 0.129 0.000 1.065 93 M CA -0.482 54.885 55.300 0.111 0.000 0.916 93 M CB 1.805 34.464 32.600 0.098 0.000 1.630 93 M HN 0.638 nan 8.290 nan 0.000 0.442 94 V N 1.276 121.285 119.914 0.158 0.000 3.156 94 V HA 0.651 4.775 4.120 0.006 0.000 0.311 94 V C -0.720 175.514 176.094 0.234 0.000 1.208 94 V CA -1.188 61.215 62.300 0.172 0.000 1.063 94 V CB 1.770 33.662 31.823 0.115 0.000 1.098 94 V HN 0.940 nan 8.190 nan 0.000 0.452 95 K N 0.678 121.194 120.400 0.195 0.000 2.489 95 K HA 0.465 4.788 4.320 0.006 0.000 0.278 95 K C 1.250 177.882 176.600 0.052 0.000 1.000 95 K CA 0.807 57.166 56.287 0.119 0.000 1.012 95 K CB 1.114 33.647 32.500 0.056 0.000 0.903 95 K HN 0.959 nan 8.250 nan 0.000 0.485 96 A N 4.143 126.952 122.820 -0.018 0.000 1.877 96 A HA -0.183 4.140 4.320 0.006 0.000 0.216 96 A C 1.102 178.677 177.584 -0.015 0.000 1.186 96 A CA 1.794 53.824 52.037 -0.012 0.000 0.620 96 A CB -0.558 18.407 19.000 -0.058 0.000 0.822 96 A HN 0.950 nan 8.150 nan 0.000 0.443 97 N N 0.325 119.001 118.700 -0.040 0.000 2.441 97 N HA -0.042 4.701 4.740 0.006 0.000 0.225 97 N C -0.422 175.083 175.510 -0.007 0.000 1.208 97 N CA 0.087 53.121 53.050 -0.028 0.000 0.847 97 N CB -0.387 38.075 38.487 -0.043 0.000 1.121 97 N HN 0.496 nan 8.380 nan 0.000 0.479 98 N N 1.252 119.957 118.700 0.009 0.000 2.399 98 N HA 0.139 4.883 4.740 0.006 0.000 0.280 98 N C -0.969 174.556 175.510 0.024 0.000 1.008 98 N CA -0.409 52.654 53.050 0.021 0.000 0.894 98 N CB 0.953 39.462 38.487 0.037 0.000 1.273 98 N HN 0.173 nan 8.380 nan 0.000 0.486 99 N N 2.389 121.101 118.700 0.020 0.000 2.338 99 N HA 0.124 4.867 4.740 0.006 0.000 0.251 99 N C -0.987 174.536 175.510 0.021 0.000 1.199 99 N CA -0.125 52.937 53.050 0.019 0.000 0.879 99 N CB 0.721 39.215 38.487 0.013 0.000 1.159 99 N HN 0.486 nan 8.380 nan 0.000 0.514 100 D N 0.371 120.786 120.400 0.025 0.000 2.513 100 D HA 0.164 4.807 4.640 0.006 0.000 0.222 100 D C -0.240 176.078 176.300 0.030 0.000 1.210 100 D CA 0.133 54.148 54.000 0.025 0.000 0.825 100 D CB 1.104 41.919 40.800 0.024 0.000 1.037 100 D HN -0.055 nan 8.370 nan 0.000 0.506 101 V N 0.988 120.922 119.914 0.034 0.000 3.007 101 V HA 0.558 4.681 4.120 0.006 0.000 0.311 101 V C -0.905 175.212 176.094 0.037 0.000 1.120 101 V CA -1.129 61.194 62.300 0.039 0.000 0.980 101 V CB 2.609 34.461 31.823 0.048 0.000 1.033 101 V HN 0.079 nan 8.190 nan 0.000 0.429 102 K N 1.352 121.775 120.400 0.038 0.000 2.911 102 K HA 0.245 4.568 4.320 0.006 0.000 0.239 102 K C -0.079 176.545 176.600 0.039 0.000 1.371 102 K CA 0.041 56.350 56.287 0.036 0.000 0.872 102 K CB 0.606 33.123 32.500 0.029 0.000 1.322 102 K HN 0.649 nan 8.250 nan 0.000 0.527 103 S N -0.038 115.691 115.700 0.048 0.000 3.350 103 S HA -0.191 4.283 4.470 0.006 0.000 0.341 103 S C 0.213 174.845 174.600 0.054 0.000 1.176 103 S CA 1.109 59.345 58.200 0.060 0.000 0.972 103 S CB -1.265 61.975 63.200 0.067 0.000 0.953 103 S HN 0.736 nan 8.310 nan 0.000 0.565 104 V N 0.342 120.282 119.914 0.043 0.000 2.247 104 V HA 0.665 4.789 4.120 0.006 0.000 0.262 104 V C 0.022 176.138 176.094 0.037 0.000 1.096 104 V CA 0.123 62.445 62.300 0.036 0.000 0.895 104 V CB 0.487 32.328 31.823 0.029 0.000 1.141 104 V HN 0.500 nan 8.190 nan 0.000 0.478 105 K N 1.680 122.103 120.400 0.039 0.000 3.088 105 K HA 0.448 4.772 4.320 0.006 0.000 0.193 105 K C -1.355 175.264 176.600 0.032 0.000 1.176 105 K CA -0.398 55.912 56.287 0.038 0.000 0.907 105 K CB 1.008 33.537 32.500 0.048 0.000 1.139 105 K HN 0.558 nan 8.250 nan 0.000 0.597 106 D N 1.242 121.656 120.400 0.023 0.000 3.351 106 D HA 0.090 4.733 4.640 0.006 0.000 0.189 106 D C 0.471 176.778 176.300 0.013 0.000 1.205 106 D CA -0.428 53.581 54.000 0.015 0.000 1.458 106 D CB -0.249 40.556 40.800 0.008 0.000 1.026 106 D HN 0.179 nan 8.370 nan 0.000 0.166 107 L N 0.669 121.897 121.223 0.009 0.000 2.803 107 L HA 0.353 4.696 4.340 0.006 0.000 0.241 107 L C 0.371 177.246 176.870 0.009 0.000 1.404 107 L CA 0.410 55.254 54.840 0.007 0.000 1.211 107 L CB -1.393 40.668 42.059 0.003 0.000 1.585 107 L HN 0.208 nan 8.230 nan 0.000 0.430 108 D N 0.766 121.174 120.400 0.013 0.000 2.423 108 D HA 0.284 4.927 4.640 0.006 0.000 0.208 108 D C 1.030 177.339 176.300 0.015 0.000 1.068 108 D CA 0.638 54.647 54.000 0.014 0.000 0.860 108 D CB 0.620 41.429 40.800 0.016 0.000 0.992 108 D HN 0.372 nan 8.370 nan 0.000 0.504 109 G N 1.326 110.135 108.800 0.016 0.000 2.604 109 G HA2 -0.023 3.941 3.960 0.006 0.000 0.225 109 G HA3 -0.023 3.941 3.960 0.006 0.000 0.225 109 G C -0.984 173.929 174.900 0.022 0.000 1.059 109 G CA -0.751 44.360 45.100 0.017 0.000 1.203 109 G HN 0.024 nan 8.290 nan 0.000 0.630 110 K N 0.383 120.797 120.400 0.023 0.000 2.345 110 K HA 0.753 5.077 4.320 0.006 0.000 0.255 110 K C -0.409 176.209 176.600 0.031 0.000 0.934 110 K CA -0.852 55.453 56.287 0.029 0.000 0.801 110 K CB 2.669 35.188 32.500 0.031 0.000 1.137 110 K HN 0.319 nan 8.250 nan 0.000 0.424 111 V N 3.124 123.062 119.914 0.040 0.000 2.407 111 V HA 0.374 4.498 4.120 0.006 0.000 0.291 111 V C -0.507 175.620 176.094 0.054 0.000 1.018 111 V CA -0.954 61.372 62.300 0.043 0.000 0.842 111 V CB 1.933 33.785 31.823 0.049 0.000 0.996 111 V HN 0.402 nan 8.190 nan 0.000 0.426 112 V N 3.928 123.872 119.914 0.049 0.000 2.417 112 V HA 0.776 4.899 4.120 0.006 0.000 0.291 112 V C 0.428 176.558 176.094 0.060 0.000 1.024 112 V CA -0.670 61.666 62.300 0.059 0.000 0.861 112 V CB 1.764 33.622 31.823 0.058 0.000 0.985 112 V HN 0.932 nan 8.190 nan 0.000 0.436 113 A N 4.962 127.834 122.820 0.086 0.000 2.301 113 A HA 0.852 5.176 4.320 0.006 0.000 0.298 113 A C -0.195 177.428 177.584 0.065 0.000 1.185 113 A CA -0.364 51.748 52.037 0.125 0.000 0.830 113 A CB 0.967 20.090 19.000 0.205 0.000 1.112 113 A HN 1.341 nan 8.150 nan 0.000 0.508 114 V N 0.115 120.044 119.914 0.024 0.000 3.158 114 V HA 0.679 4.802 4.120 0.006 0.000 0.311 114 V C -0.239 175.821 176.094 -0.058 0.000 1.181 114 V CA -1.193 61.092 62.300 -0.024 0.000 1.054 114 V CB 1.537 33.353 31.823 -0.011 0.000 1.085 114 V HN 0.924 nan 8.190 nan 0.000 0.446 115 K N 1.044 121.376 120.400 -0.113 0.000 2.234 115 K HA 0.457 4.780 4.320 0.006 0.000 0.282 115 K C 0.036 176.597 176.600 -0.064 0.000 1.039 115 K CA -0.149 56.072 56.287 -0.109 0.000 0.928 115 K CB 1.204 33.592 32.500 -0.187 0.000 1.039 115 K HN 0.870 nan 8.250 nan 0.000 0.470 116 S N 2.099 117.759 115.700 -0.066 0.000 2.546 116 S HA 0.206 4.680 4.470 0.006 0.000 0.290 116 S C 0.667 175.250 174.600 -0.030 0.000 1.290 116 S CA 0.754 58.920 58.200 -0.058 0.000 1.069 116 S CB 0.631 63.795 63.200 -0.061 0.000 0.846 116 S HN 0.954 nan 8.310 nan 0.000 0.495 117 G N 2.154 110.942 108.800 -0.020 0.000 2.203 117 G HA2 -0.166 3.797 3.960 0.006 0.000 0.231 117 G HA3 -0.166 3.797 3.960 0.006 0.000 0.231 117 G C 0.028 174.933 174.900 0.008 0.000 1.058 117 G CA -0.036 45.059 45.100 -0.007 0.000 0.781 117 G HN 1.122 nan 8.290 nan 0.000 0.496 118 T N -4.373 110.194 114.554 0.021 0.000 2.838 118 T HA 0.684 5.037 4.350 0.006 0.000 0.292 118 T C 1.460 176.187 174.700 0.046 0.000 1.113 118 T CA 0.191 62.315 62.100 0.040 0.000 1.008 118 T CB 1.454 70.368 68.868 0.077 0.000 1.259 118 T HN 1.261 nan 8.240 nan 0.000 0.520 119 G N 0.313 109.143 108.800 0.050 0.000 2.559 119 G HA2 -0.070 3.893 3.960 0.006 0.000 0.216 119 G HA3 -0.070 3.893 3.960 0.006 0.000 0.216 119 G C 1.499 176.454 174.900 0.091 0.000 1.126 119 G CA 0.942 46.078 45.100 0.059 0.000 0.778 119 G HN 0.986 nan 8.290 nan 0.000 0.543 120 S N 0.243 115.997 115.700 0.090 0.000 2.383 120 S HA -0.093 4.380 4.470 0.006 0.000 0.227 120 S C 2.254 176.921 174.600 0.111 0.000 1.026 120 S CA 1.139 59.406 58.200 0.111 0.000 0.981 120 S CB -0.450 62.816 63.200 0.111 0.000 0.818 120 S HN 0.115 nan 8.310 nan 0.000 0.472 121 V N 3.335 123.288 119.914 0.065 0.000 2.214 121 V HA -0.227 3.897 4.120 0.006 0.000 0.244 121 V C 2.519 178.640 176.094 0.045 0.000 1.045 121 V CA 2.248 64.569 62.300 0.035 0.000 0.993 121 V CB -1.147 30.680 31.823 0.007 0.000 0.633 121 V HN 0.371 nan 8.190 nan 0.000 0.449 122 D N -0.628 119.798 120.400 0.045 0.000 2.355 122 D HA -0.310 4.333 4.640 0.006 0.000 0.192 122 D C 1.966 178.289 176.300 0.039 0.000 1.014 122 D CA 2.553 56.575 54.000 0.037 0.000 0.862 122 D CB -0.721 40.107 40.800 0.047 0.000 0.986 122 D HN 0.598 nan 8.370 nan 0.000 0.456 123 Y N 1.167 121.467 120.300 -0.001 0.000 2.241 123 Y HA -0.251 4.301 4.550 0.004 0.000 0.286 123 Y C 2.195 178.096 175.900 0.000 0.000 1.166 123 Y CA 2.073 60.173 58.100 0.000 0.000 1.203 123 Y CB -0.206 38.257 38.460 0.004 0.000 0.977 123 Y HN 0.013 nan 8.280 nan 0.000 0.529 124 A N -0.065 122.775 122.820 0.034 0.000 1.935 124 A HA -0.039 4.284 4.320 0.006 0.000 0.214 124 A C 2.171 179.710 177.584 -0.076 0.000 1.178 124 A CA 0.880 52.914 52.037 -0.005 0.000 0.640 124 A CB -0.307 18.741 19.000 0.080 0.000 0.825 124 A HN 0.296 nan 8.150 nan 0.000 0.447 125 K N 0.167 120.530 120.400 -0.060 0.000 2.152 125 K HA -0.108 4.215 4.320 0.006 0.000 0.206 125 K C 2.054 178.596 176.600 -0.096 0.000 1.048 125 K CA 1.411 57.660 56.287 -0.063 0.000 0.933 125 K CB -0.350 32.123 32.500 -0.045 0.000 0.721 125 K HN 0.477 nan 8.250 nan 0.000 0.447 126 A N 1.166 123.893 122.820 -0.155 0.000 1.924 126 A HA -0.029 4.295 4.320 0.006 0.000 0.211 126 A C 1.294 178.744 177.584 -0.222 0.000 1.198 126 A CA 0.784 52.716 52.037 -0.174 0.000 0.657 126 A CB -0.017 18.875 19.000 -0.180 0.000 0.852 126 A HN 0.264 nan 8.150 nan 0.000 0.454 127 N N -0.993 117.486 118.700 -0.368 0.000 2.203 127 N HA 0.364 5.108 4.740 0.006 0.000 0.207 127 N C -0.653 174.741 175.510 -0.194 0.000 1.130 127 N CA 0.203 53.036 53.050 -0.360 0.000 0.861 127 N CB 0.841 38.881 38.487 -0.745 0.000 1.005 127 N HN 0.390 nan 8.380 nan 0.000 0.507 128 I N -0.259 120.229 120.570 -0.137 0.000 2.686 128 I HA 0.232 4.406 4.170 0.006 0.000 0.295 128 I C -0.229 175.866 176.117 -0.037 0.000 1.114 128 I CA -0.872 60.398 61.300 -0.050 0.000 1.038 128 I CB 2.370 40.369 38.000 -0.001 0.000 1.238 128 I HN -0.331 nan 8.210 nan 0.000 0.420 129 K N 4.842 125.230 120.400 -0.019 0.000 2.559 129 K HA 0.234 4.557 4.320 0.006 0.000 0.236 129 K C -0.432 176.165 176.600 -0.004 0.000 1.185 129 K CA -0.339 55.939 56.287 -0.015 0.000 1.157 129 K CB -0.319 32.173 32.500 -0.012 0.000 1.782 129 K HN 0.755 nan 8.250 nan 0.000 0.419 130 T N 0.028 114.580 114.554 -0.002 0.000 2.902 130 T HA 0.114 4.467 4.350 0.006 0.000 0.301 130 T C 1.281 175.983 174.700 0.003 0.000 1.012 130 T CA -0.532 61.572 62.100 0.006 0.000 1.151 130 T CB 1.180 70.052 68.868 0.008 0.000 0.946 130 T HN 0.050 nan 8.240 nan 0.000 0.542 131 K N 1.026 121.431 120.400 0.009 0.000 2.032 131 K HA -0.003 4.321 4.320 0.006 0.000 0.209 131 K C 0.491 177.093 176.600 0.004 0.000 1.048 131 K CA 1.303 57.594 56.287 0.007 0.000 0.927 131 K CB -0.268 32.238 32.500 0.011 0.000 0.712 131 K HN 0.847 nan 8.250 nan 0.000 0.441 132 D N -1.583 118.822 120.400 0.008 0.000 2.819 132 D HA 0.322 4.965 4.640 0.006 0.000 0.232 132 D C -1.730 174.570 176.300 -0.000 0.000 1.160 132 D CA -0.601 53.400 54.000 0.002 0.000 0.858 132 D CB 1.375 42.180 40.800 0.008 0.000 1.610 132 D HN -0.151 nan 8.370 nan 0.000 0.481 133 L N 3.116 124.328 121.223 -0.019 0.000 2.353 133 L HA 0.526 4.869 4.340 0.006 0.000 0.270 133 L C -0.927 175.899 176.870 -0.074 0.000 1.003 133 L CA -0.330 54.493 54.840 -0.029 0.000 0.862 133 L CB 0.749 42.790 42.059 -0.030 0.000 1.221 133 L HN 0.290 nan 8.230 nan 0.000 0.430 134 R N 3.303 123.750 120.500 -0.088 0.000 2.297 134 R HA 0.532 4.876 4.340 0.006 0.000 0.308 134 R C -0.749 175.310 176.300 -0.401 0.000 1.029 134 R CA -0.282 55.681 56.100 -0.229 0.000 0.929 134 R CB 1.101 31.324 30.300 -0.128 0.000 1.046 134 R HN 0.571 nan 8.270 nan 0.000 0.461 135 Q N 2.488 121.949 119.800 -0.565 0.000 2.316 135 Q HA 0.405 4.748 4.340 0.006 0.000 0.264 135 Q C -1.125 174.350 176.000 -0.875 0.000 0.987 135 Q CA -0.484 54.998 55.803 -0.535 0.000 0.852 135 Q CB 1.700 30.273 28.738 -0.276 0.000 1.287 135 Q HN 0.343 nan 8.270 nan 0.000 0.448 136 F N 1.401 121.300 119.950 -0.085 0.000 2.575 136 F HA 0.403 4.933 4.527 0.004 0.000 0.330 136 F C -1.643 174.099 175.800 -0.096 0.000 1.056 136 F CA -2.474 55.469 58.000 -0.094 0.000 0.964 136 F CB 1.071 39.995 39.000 -0.126 0.000 1.258 136 F HN 0.401 nan 8.300 nan 0.000 0.484 137 P HA -0.019 nan 4.420 nan 0.000 0.220 137 P C -0.826 176.477 177.300 0.005 0.000 1.152 137 P CA 1.068 64.189 63.100 0.035 0.000 0.812 137 P CB 0.218 31.942 31.700 0.039 0.000 0.792 138 N N -1.159 117.541 118.700 -0.001 0.000 2.405 138 N HA 0.197 4.941 4.740 0.006 0.000 0.285 138 N C 0.280 175.676 175.510 -0.189 0.000 1.262 138 N CA -0.649 52.349 53.050 -0.086 0.000 0.773 138 N CB 1.601 40.040 38.487 -0.080 0.000 1.490 138 N HN -0.278 nan 8.380 nan 0.000 0.486 139 I N -0.598 119.759 120.570 -0.355 0.000 2.353 139 I HA -0.088 4.085 4.170 0.006 0.000 0.248 139 I C 1.859 177.450 176.117 -0.877 0.000 1.119 139 I CA 0.855 61.748 61.300 -0.679 0.000 1.417 139 I CB -0.821 36.585 38.000 -0.991 0.000 1.078 139 I HN 0.577 nan 8.210 nan 0.000 0.421 140 D N 1.463 121.491 120.400 -0.620 0.000 2.200 140 D HA -0.286 4.357 4.640 0.006 0.000 0.192 140 D C 1.931 178.021 176.300 -0.351 0.000 1.008 140 D CA 2.070 55.834 54.000 -0.393 0.000 0.872 140 D CB -0.331 40.380 40.800 -0.148 0.000 0.923 140 D HN 0.515 nan 8.370 nan 0.000 0.447 141 N N -0.837 117.655 118.700 -0.347 0.000 2.084 141 N HA -0.174 4.570 4.740 0.006 0.000 0.190 141 N C 1.815 176.934 175.510 -0.653 0.000 1.030 141 N CA 0.951 53.722 53.050 -0.466 0.000 0.849 141 N CB -0.159 38.056 38.487 -0.454 0.000 1.012 141 N HN 0.202 nan 8.380 nan 0.000 0.423 142 A N 0.906 123.412 122.820 -0.522 0.000 1.908 142 A HA -0.180 4.144 4.320 0.006 0.000 0.218 142 A C 1.656 179.076 177.584 -0.273 0.000 1.181 142 A CA 1.232 53.061 52.037 -0.346 0.000 0.627 142 A CB -0.860 17.996 19.000 -0.240 0.000 0.818 142 A HN 0.306 nan 8.150 nan 0.000 0.445 143 Y N -0.297 119.795 120.300 -0.346 0.000 2.165 143 Y HA -0.181 4.372 4.550 0.005 0.000 0.286 143 Y C 2.499 178.260 175.900 -0.232 0.000 1.155 143 Y CA 1.229 59.084 58.100 -0.409 0.000 1.164 143 Y CB -0.881 37.252 38.460 -0.546 0.000 0.978 143 Y HN 0.281 nan 8.280 nan 0.000 0.513 144 M N -0.948 118.620 119.600 -0.053 0.000 2.394 144 M HA -0.120 4.363 4.480 0.006 0.000 0.264 144 M C 1.971 178.236 176.300 -0.058 0.000 1.073 144 M CA 1.072 56.354 55.300 -0.031 0.000 1.111 144 M CB -0.183 32.366 32.600 -0.086 0.000 1.401 144 M HN 0.122 nan 8.290 nan 0.000 0.448 145 E N 0.832 120.942 120.200 -0.149 0.000 2.047 145 E HA -0.134 4.220 4.350 0.006 0.000 0.191 145 E C 2.074 178.690 176.600 0.027 0.000 0.987 145 E CA 1.081 57.425 56.400 -0.092 0.000 0.799 145 E CB -0.214 29.405 29.700 -0.134 0.000 0.752 145 E HN 0.499 nan 8.360 nan 0.000 0.449 146 L N 0.454 121.712 121.223 0.058 0.000 2.083 146 L HA -0.131 4.213 4.340 0.006 0.000 0.209 146 L C 2.330 179.355 176.870 0.257 0.000 1.083 146 L CA 1.336 56.271 54.840 0.157 0.000 0.752 146 L CB -0.820 41.332 42.059 0.155 0.000 0.899 146 L HN 0.185 nan 8.230 nan 0.000 0.433 147 G N -0.320 108.635 108.800 0.259 0.000 2.631 147 G HA2 -0.302 3.662 3.960 0.006 0.000 0.219 147 G HA3 -0.302 3.662 3.960 0.006 0.000 0.219 147 G C 0.945 175.935 174.900 0.151 0.000 1.214 147 G CA 1.391 46.657 45.100 0.278 0.000 0.785 147 G HN 0.401 nan 8.290 nan 0.000 0.596 148 T N 0.471 115.081 114.554 0.092 0.000 3.051 148 T HA 0.245 4.599 4.350 0.006 0.000 0.356 148 T C 0.422 175.163 174.700 0.068 0.000 1.204 148 T CA -0.012 62.124 62.100 0.061 0.000 0.990 148 T CB 0.108 68.999 68.868 0.038 0.000 1.628 148 T HN 0.109 nan 8.240 nan 0.000 0.550 149 N N 0.581 119.312 118.700 0.052 0.000 2.699 149 N HA 0.277 5.020 4.740 0.006 0.000 0.317 149 N C 0.700 176.242 175.510 0.053 0.000 1.661 149 N CA -0.289 52.794 53.050 0.055 0.000 0.979 149 N CB 0.480 38.993 38.487 0.043 0.000 1.329 149 N HN 0.279 nan 8.380 nan 0.000 0.497 150 R N -0.472 120.063 120.500 0.058 0.000 2.195 150 R HA 0.340 4.683 4.340 0.006 0.000 0.197 150 R C 0.393 176.738 176.300 0.075 0.000 0.990 150 R CA 0.121 56.258 56.100 0.062 0.000 1.048 150 R CB 0.152 30.491 30.300 0.064 0.000 0.997 150 R HN 0.132 nan 8.270 nan 0.000 0.502 151 A N 1.556 124.425 122.820 0.082 0.000 2.292 151 A HA 0.311 4.634 4.320 0.006 0.000 0.319 151 A C 0.282 177.918 177.584 0.087 0.000 1.206 151 A CA -0.623 51.468 52.037 0.090 0.000 0.835 151 A CB 1.100 20.160 19.000 0.099 0.000 1.164 151 A HN -0.005 nan 8.150 nan 0.000 0.505 152 D N 1.214 121.660 120.400 0.078 0.000 2.084 152 D HA 0.120 4.763 4.640 0.006 0.000 0.196 152 D C 0.844 177.198 176.300 0.090 0.000 0.985 152 D CA 2.086 56.132 54.000 0.076 0.000 0.826 152 D CB 0.285 41.123 40.800 0.062 0.000 0.978 152 D HN 0.697 nan 8.370 nan 0.000 0.456 153 A N 0.121 122.993 122.820 0.087 0.000 2.539 153 A HA 0.541 4.865 4.320 0.006 0.000 0.296 153 A C -0.835 176.800 177.584 0.086 0.000 1.073 153 A CA -0.571 51.521 52.037 0.092 0.000 0.700 153 A CB 1.957 21.007 19.000 0.083 0.000 1.296 153 A HN -0.067 nan 8.150 nan 0.000 0.405 154 V N 0.803 120.768 119.914 0.085 0.000 2.732 154 V HA 0.670 4.794 4.120 0.006 0.000 0.310 154 V C -0.800 175.345 176.094 0.086 0.000 1.053 154 V CA -0.544 61.800 62.300 0.074 0.000 0.957 154 V CB 1.624 33.490 31.823 0.071 0.000 1.018 154 V HN 0.803 nan 8.190 nan 0.000 0.452 155 L N 3.498 124.772 121.223 0.086 0.000 2.406 155 L HA 0.659 5.002 4.340 0.006 0.000 0.272 155 L C -0.652 176.313 176.870 0.158 0.000 0.980 155 L CA 0.353 55.252 54.840 0.099 0.000 0.831 155 L CB 1.272 43.386 42.059 0.091 0.000 1.253 155 L HN 0.867 nan 8.230 nan 0.000 0.406 156 H N 1.561 120.640 119.070 0.015 0.000 2.950 156 H HA 0.323 4.882 4.556 0.005 0.000 0.272 156 H C -1.531 173.808 175.328 0.019 0.000 1.495 156 H CA -0.750 55.307 56.048 0.015 0.000 1.183 156 H CB 1.828 31.605 29.762 0.025 0.000 1.867 156 H HN 0.727 nan 8.280 nan 0.000 0.597 157 D N 0.343 120.524 120.400 -0.365 0.000 2.304 157 D HA 0.028 4.672 4.640 0.006 0.000 0.247 157 D C 0.400 176.636 176.300 -0.108 0.000 1.089 157 D CA -0.154 53.715 54.000 -0.218 0.000 0.910 157 D CB 2.102 42.767 40.800 -0.225 0.000 1.199 157 D HN 0.453 nan 8.370 nan 0.000 0.426 158 T N 1.990 116.503 114.554 -0.069 0.000 2.624 158 T HA -0.114 4.240 4.350 0.006 0.000 0.268 158 T C -0.939 173.758 174.700 -0.006 0.000 1.041 158 T CA 1.742 63.811 62.100 -0.052 0.000 1.159 158 T CB -0.954 67.838 68.868 -0.127 0.000 0.863 158 T HN 0.509 nan 8.240 nan 0.000 0.434 159 P HA 0.041 nan 4.420 nan 0.000 0.218 159 P C 1.412 178.826 177.300 0.190 0.000 1.152 159 P CA 0.741 63.888 63.100 0.078 0.000 0.826 159 P CB -0.046 31.764 31.700 0.183 0.000 0.790 160 N N -0.016 118.764 118.700 0.133 0.000 2.106 160 N HA -0.120 4.624 4.740 0.006 0.000 0.188 160 N C 1.746 177.427 175.510 0.286 0.000 1.029 160 N CA 1.288 54.458 53.050 0.200 0.000 0.848 160 N CB -0.673 37.858 38.487 0.074 0.000 1.007 160 N HN 0.224 nan 8.380 nan 0.000 0.423 161 I N -1.277 119.424 120.570 0.219 0.000 2.286 161 I HA -0.079 4.095 4.170 0.006 0.000 0.245 161 I C 1.964 178.225 176.117 0.240 0.000 1.104 161 I CA 1.019 62.458 61.300 0.231 0.000 1.397 161 I CB -0.557 37.546 38.000 0.173 0.000 1.072 161 I HN -0.136 nan 8.210 nan 0.000 0.417 162 L N -0.018 121.340 121.223 0.225 0.000 1.989 162 L HA -0.218 4.125 4.340 0.006 0.000 0.211 162 L C 2.595 179.653 176.870 0.313 0.000 1.071 162 L CA 2.011 57.004 54.840 0.254 0.000 0.749 162 L CB -1.419 40.797 42.059 0.260 0.000 0.890 162 L HN 0.426 nan 8.230 nan 0.000 0.431 163 Y N -1.455 118.985 120.300 0.232 0.000 2.293 163 Y HA -0.290 4.264 4.550 0.007 0.000 0.291 163 Y C 2.410 178.382 175.900 0.120 0.000 1.137 163 Y CA 1.208 59.402 58.100 0.158 0.000 1.202 163 Y CB -0.446 38.086 38.460 0.120 0.000 0.990 163 Y HN 0.237 nan 8.280 nan 0.000 0.537 164 F N 0.094 120.053 119.950 0.014 0.000 2.146 164 F HA -0.189 4.339 4.527 0.002 0.000 0.298 164 F C 1.990 177.702 175.800 -0.147 0.000 1.096 164 F CA 1.610 59.532 58.000 -0.131 0.000 1.275 164 F CB -0.507 38.381 39.000 -0.187 0.000 1.008 164 F HN -0.027 nan 8.300 nan 0.000 0.480 165 I N 0.106 120.684 120.570 0.014 0.000 2.700 165 I HA -0.252 3.921 4.170 0.006 0.000 0.261 165 I C 2.337 178.368 176.117 -0.144 0.000 1.219 165 I CA 1.137 62.419 61.300 -0.029 0.000 1.463 165 I CB -0.434 37.630 38.000 0.105 0.000 1.092 165 I HN 0.157 nan 8.210 nan 0.000 0.452 166 K N 0.253 120.539 120.400 -0.189 0.000 2.262 166 K HA -0.045 4.278 4.320 0.006 0.000 0.200 166 K C 1.888 178.301 176.600 -0.312 0.000 1.049 166 K CA 1.604 57.772 56.287 -0.200 0.000 0.979 166 K CB 0.269 32.681 32.500 -0.146 0.000 0.773 166 K HN 0.383 nan 8.250 nan 0.000 0.474 167 T N -3.601 110.673 114.554 -0.466 0.000 3.026 167 T HA 0.300 4.654 4.350 0.006 0.000 0.245 167 T C 1.488 175.945 174.700 -0.406 0.000 1.004 167 T CA 0.240 62.074 62.100 -0.443 0.000 1.069 167 T CB 0.733 69.255 68.868 -0.576 0.000 1.005 167 T HN 0.071 nan 8.240 nan 0.000 0.472 168 A N 0.634 123.085 122.820 -0.615 0.000 2.141 168 A HA 0.699 5.022 4.320 0.006 0.000 0.196 168 A C 2.080 179.271 177.584 -0.655 0.000 1.502 168 A CA 0.529 52.206 52.037 -0.601 0.000 1.075 168 A CB -0.320 18.326 19.000 -0.591 0.000 1.217 168 A HN 0.486 nan 8.150 nan 0.000 0.477 169 G N 0.118 108.354 108.800 -0.941 0.000 3.042 169 G HA2 0.072 4.036 3.960 0.006 0.000 0.212 169 G HA3 0.072 4.036 3.960 0.006 0.000 0.212 169 G C 0.376 175.201 174.900 -0.125 0.000 1.166 169 G CA -0.088 44.872 45.100 -0.233 0.000 0.767 169 G HN 0.299 nan 8.290 nan 0.000 0.546 170 N N 1.327 119.892 118.700 -0.226 0.000 2.301 170 N HA 0.264 5.008 4.740 0.006 0.000 0.267 170 N C 1.343 176.776 175.510 -0.128 0.000 1.304 170 N CA 1.561 54.519 53.050 -0.153 0.000 0.851 170 N CB 0.395 38.783 38.487 -0.166 0.000 1.070 170 N HN 0.402 nan 8.380 nan 0.000 0.483 171 G N 3.457 112.190 108.800 -0.111 0.000 3.626 171 G HA2 -0.242 3.721 3.960 0.006 0.000 0.241 171 G HA3 -0.242 3.721 3.960 0.006 0.000 0.241 171 G C 0.521 175.317 174.900 -0.174 0.000 1.824 171 G CA 0.213 45.236 45.100 -0.128 0.000 1.511 171 G HN 0.525 nan 8.290 nan 0.000 0.600 172 Q N 0.391 120.011 119.800 -0.300 0.000 2.391 172 Q HA 0.440 4.783 4.340 0.006 0.000 0.211 172 Q C 0.653 176.222 176.000 -0.717 0.000 0.908 172 Q CA 0.656 56.128 55.803 -0.552 0.000 0.920 172 Q CB 0.310 28.573 28.738 -0.792 0.000 1.056 172 Q HN 0.493 nan 8.270 nan 0.000 0.523 173 F N 1.282 121.236 119.950 0.007 0.000 2.518 173 F HA 0.515 5.047 4.527 0.008 0.000 0.338 173 F C 0.366 176.182 175.800 0.028 0.000 1.065 173 F CA -1.031 56.989 58.000 0.033 0.000 1.012 173 F CB 1.153 40.195 39.000 0.069 0.000 1.297 173 F HN -0.240 nan 8.300 nan 0.000 0.489 174 K N 0.221 120.768 120.400 0.245 0.000 2.568 174 K HA 0.872 5.195 4.320 0.006 0.000 0.273 174 K C -2.053 174.633 176.600 0.143 0.000 0.951 174 K CA -1.080 55.297 56.287 0.151 0.000 0.854 174 K CB 1.886 34.438 32.500 0.086 0.000 1.424 174 K HN 0.715 nan 8.250 nan 0.000 0.427 175 A N 1.288 124.176 122.820 0.113 0.000 2.294 175 A HA 0.780 5.103 4.320 0.006 0.000 0.330 175 A C -0.426 177.200 177.584 0.070 0.000 1.133 175 A CA -0.481 51.613 52.037 0.094 0.000 0.836 175 A CB 1.155 20.210 19.000 0.091 0.000 1.190 175 A HN 0.932 nan 8.150 nan 0.000 0.492 176 V N -1.399 118.548 119.914 0.056 0.000 2.971 176 V HA 0.955 5.078 4.120 0.006 0.000 0.309 176 V C 0.382 176.491 176.094 0.026 0.000 1.130 176 V CA -0.007 62.318 62.300 0.041 0.000 0.964 176 V CB 0.687 32.537 31.823 0.045 0.000 1.029 176 V HN 2.786 nan 8.190 nan 0.000 0.427 177 G N 1.685 110.495 108.800 0.017 0.000 2.568 177 G HA2 0.017 3.980 3.960 0.006 0.000 0.222 177 G HA3 0.017 3.980 3.960 0.006 0.000 0.222 177 G C -0.798 174.096 174.900 -0.010 0.000 1.321 177 G CA 0.553 45.655 45.100 0.003 0.000 0.893 177 G HN 1.268 nan 8.290 nan 0.000 0.569 178 D N -1.577 118.807 120.400 -0.028 0.000 2.958 178 D HA 0.586 5.229 4.640 0.006 0.000 0.306 178 D C 0.293 176.549 176.300 -0.074 0.000 1.226 178 D CA 0.200 54.171 54.000 -0.048 0.000 1.032 178 D CB 1.339 42.105 40.800 -0.057 0.000 1.400 178 D HN 0.516 nan 8.370 nan 0.000 0.587 179 S N 0.254 115.893 115.700 -0.100 0.000 2.537 179 S HA 0.230 4.703 4.470 0.006 0.000 0.286 179 S C -0.051 174.467 174.600 -0.136 0.000 1.299 179 S CA -0.434 57.689 58.200 -0.128 0.000 1.067 179 S CB 0.177 63.282 63.200 -0.158 0.000 0.864 179 S HN 0.166 nan 8.310 nan 0.000 0.494 180 L N 2.969 124.080 121.223 -0.186 0.000 2.344 180 L HA 0.470 4.814 4.340 0.006 0.000 0.272 180 L C 0.902 177.639 176.870 -0.222 0.000 1.035 180 L CA -0.171 54.523 54.840 -0.243 0.000 0.807 180 L CB 0.502 42.267 42.059 -0.490 0.000 1.237 180 L HN 0.729 nan 8.230 nan 0.000 0.442 181 E N 0.857 120.968 120.200 -0.148 0.000 2.586 181 E HA -0.224 4.129 4.350 0.006 0.000 0.259 181 E C -0.205 176.346 176.600 -0.080 0.000 1.107 181 E CA 0.837 57.190 56.400 -0.080 0.000 0.754 181 E CB -1.033 28.615 29.700 -0.086 0.000 1.335 181 E HN 0.712 nan 8.360 nan 0.000 0.411 182 A N 1.008 123.772 122.820 -0.093 0.000 2.546 182 A HA 0.304 4.627 4.320 0.006 0.000 0.243 182 A C 0.777 178.309 177.584 -0.086 0.000 1.063 182 A CA 0.715 52.687 52.037 -0.108 0.000 0.757 182 A CB 0.206 19.134 19.000 -0.120 0.000 0.991 182 A HN 0.345 nan 8.150 nan 0.000 0.503 183 Q N 1.631 121.376 119.800 -0.091 0.000 2.814 183 Q HA 0.642 4.986 4.340 0.006 0.000 0.283 183 Q C -1.176 174.765 176.000 -0.098 0.000 1.071 183 Q CA -1.097 54.665 55.803 -0.069 0.000 0.849 183 Q CB 1.085 29.805 28.738 -0.029 0.000 1.437 183 Q HN 0.739 nan 8.270 nan 0.000 0.492 184 Q N 0.166 119.928 119.800 -0.062 0.000 2.394 184 Q HA 0.432 4.776 4.340 0.006 0.000 0.273 184 Q C -1.235 174.804 176.000 0.065 0.000 1.089 184 Q CA -0.684 55.079 55.803 -0.067 0.000 0.812 184 Q CB 1.782 30.485 28.738 -0.059 0.000 1.353 184 Q HN 0.512 nan 8.270 nan 0.000 0.438 185 Y N -0.351 119.856 120.300 -0.155 0.000 2.316 185 Y HA 0.677 5.231 4.550 0.006 0.000 0.324 185 Y C 0.838 176.638 175.900 -0.167 0.000 1.267 185 Y CA -0.923 57.039 58.100 -0.230 0.000 1.311 185 Y CB 1.478 39.657 38.460 -0.469 0.000 1.267 185 Y HN 0.671 nan 8.280 nan 0.000 0.516 186 G N 1.443 110.422 108.800 0.298 0.000 2.706 186 G HA2 0.573 4.537 3.960 0.006 0.000 0.297 186 G HA3 0.573 4.537 3.960 0.006 0.000 0.297 186 G C -1.637 173.663 174.900 0.666 0.000 1.403 186 G CA -0.869 44.563 45.100 0.553 0.000 0.954 186 G HN 0.476 nan 8.290 nan 0.000 0.500 187 I N 1.559 122.435 120.570 0.510 0.000 2.416 187 I HA 0.428 4.601 4.170 0.006 0.000 0.288 187 I C 0.901 176.884 176.117 -0.224 0.000 1.051 187 I CA -0.183 61.145 61.300 0.046 0.000 1.375 187 I CB 1.578 39.499 38.000 -0.131 0.000 1.407 187 I HN 0.527 nan 8.210 nan 0.000 0.516 188 A N 7.485 130.033 122.820 -0.452 0.000 2.274 188 A HA 0.763 5.086 4.320 0.006 0.000 0.309 188 A C -0.845 176.308 177.584 -0.718 0.000 1.226 188 A CA -0.236 51.446 52.037 -0.590 0.000 0.853 188 A CB 0.133 18.822 19.000 -0.518 0.000 1.146 188 A HN 0.545 nan 8.150 nan 0.000 0.518 189 F N 2.033 121.842 119.950 -0.235 0.000 2.538 189 F HA 0.549 5.080 4.527 0.006 0.000 0.325 189 F C -2.196 173.501 175.800 -0.172 0.000 1.066 189 F CA -2.469 55.431 58.000 -0.167 0.000 0.946 189 F CB 1.615 40.556 39.000 -0.099 0.000 1.199 189 F HN 0.320 nan 8.300 nan 0.000 0.473 190 P HA 0.045 nan 4.420 nan 0.000 0.269 190 P C -0.754 176.556 177.300 0.017 0.000 1.217 190 P CA -0.346 62.753 63.100 -0.002 0.000 0.783 190 P CB 0.519 32.214 31.700 -0.009 0.000 0.898 191 K N 0.941 121.336 120.400 -0.010 0.000 2.276 191 K HA 0.284 4.608 4.320 0.006 0.000 0.259 191 K C 1.221 177.816 176.600 -0.009 0.000 1.001 191 K CA 0.673 56.957 56.287 -0.006 0.000 0.927 191 K CB -0.313 32.182 32.500 -0.009 0.000 0.969 191 K HN 0.841 nan 8.250 nan 0.000 0.490 192 G N 0.765 109.557 108.800 -0.014 0.000 2.148 192 G HA2 -0.255 3.709 3.960 0.006 0.000 0.254 192 G HA3 -0.255 3.709 3.960 0.006 0.000 0.254 192 G C 0.192 175.072 174.900 -0.033 0.000 0.981 192 G CA 0.359 45.447 45.100 -0.020 0.000 0.670 192 G HN 0.462 nan 8.290 nan 0.000 0.528 193 S N 0.433 116.103 115.700 -0.050 0.000 2.519 193 S HA 0.302 4.776 4.470 0.006 0.000 0.245 193 S C 1.211 175.707 174.600 -0.173 0.000 1.152 193 S CA 0.153 58.297 58.200 -0.092 0.000 1.175 193 S CB 0.361 63.518 63.200 -0.071 0.000 0.829 193 S HN 0.368 nan 8.310 nan 0.000 0.472 194 D N 2.169 122.501 120.400 -0.114 0.000 2.117 194 D HA -0.101 4.542 4.640 0.006 0.000 0.198 194 D C 1.948 178.174 176.300 -0.123 0.000 0.982 194 D CA 1.025 54.958 54.000 -0.112 0.000 0.828 194 D CB 0.077 40.842 40.800 -0.059 0.000 0.967 194 D HN 0.431 nan 8.370 nan 0.000 0.464 195 E N 0.130 120.273 120.200 -0.096 0.000 2.031 195 E HA -0.140 4.213 4.350 0.006 0.000 0.193 195 E C 2.180 178.719 176.600 -0.101 0.000 0.994 195 E CA 0.428 56.783 56.400 -0.075 0.000 0.800 195 E CB -0.162 29.510 29.700 -0.046 0.000 0.752 195 E HN 0.225 nan 8.360 nan 0.000 0.447 196 L N 0.918 122.059 121.223 -0.137 0.000 2.017 196 L HA -0.202 4.142 4.340 0.006 0.000 0.208 196 L C 2.821 179.517 176.870 -0.290 0.000 1.073 196 L CA 1.231 55.986 54.840 -0.141 0.000 0.745 196 L CB -0.345 41.646 42.059 -0.114 0.000 0.894 196 L HN 0.154 nan 8.230 nan 0.000 0.432 197 R N 0.134 120.272 120.500 -0.603 0.000 2.096 197 R HA -0.248 4.096 4.340 0.006 0.000 0.240 197 R C 1.700 177.861 176.300 -0.231 0.000 1.139 197 R CA 2.433 58.086 56.100 -0.744 0.000 0.952 197 R CB -0.341 29.559 30.300 -0.667 0.000 0.854 197 R HN 0.427 nan 8.270 nan 0.000 0.436 198 D N -0.148 120.162 120.400 -0.151 0.000 2.178 198 D HA -0.098 4.545 4.640 0.006 0.000 0.201 198 D C 1.793 178.082 176.300 -0.017 0.000 0.980 198 D CA 1.188 55.156 54.000 -0.054 0.000 0.842 198 D CB 0.090 40.863 40.800 -0.045 0.000 0.948 198 D HN 0.238 nan 8.370 nan 0.000 0.472 199 K N -0.232 120.154 120.400 -0.023 0.000 2.076 199 K HA -0.018 4.305 4.320 0.006 0.000 0.204 199 K C 2.009 178.641 176.600 0.053 0.000 1.051 199 K CA 0.423 56.719 56.287 0.015 0.000 0.949 199 K CB 0.107 32.619 32.500 0.019 0.000 0.726 199 K HN -0.028 nan 8.250 nan 0.000 0.443 200 V N 2.093 122.065 119.914 0.097 0.000 2.295 200 V HA -0.278 3.846 4.120 0.006 0.000 0.246 200 V C 1.783 177.974 176.094 0.163 0.000 1.049 200 V CA 1.779 64.194 62.300 0.192 0.000 1.024 200 V CB -0.629 31.437 31.823 0.405 0.000 0.648 200 V HN 0.317 nan 8.190 nan 0.000 0.447 201 N N 1.124 119.911 118.700 0.146 0.000 2.036 201 N HA -0.170 4.573 4.740 0.006 0.000 0.195 201 N C 1.938 177.504 175.510 0.093 0.000 1.037 201 N CA 1.938 55.066 53.050 0.131 0.000 0.855 201 N CB -1.084 37.462 38.487 0.098 0.000 1.033 201 N HN 0.501 nan 8.380 nan 0.000 0.423 202 G N 0.191 109.029 108.800 0.064 0.000 2.469 202 G HA2 -0.246 3.717 3.960 0.006 0.000 0.219 202 G HA3 -0.246 3.717 3.960 0.006 0.000 0.219 202 G C 1.570 176.498 174.900 0.047 0.000 1.150 202 G CA 1.476 46.603 45.100 0.046 0.000 0.763 202 G HN 0.509 nan 8.290 nan 0.000 0.561 203 A N -0.101 122.748 122.820 0.050 0.000 1.968 203 A HA 0.186 4.510 4.320 0.006 0.000 0.217 203 A C 2.296 179.915 177.584 0.058 0.000 1.169 203 A CA 1.364 53.422 52.037 0.036 0.000 0.638 203 A CB -0.305 18.699 19.000 0.006 0.000 0.812 203 A HN 0.350 nan 8.150 nan 0.000 0.446 204 L N 0.077 121.355 121.223 0.092 0.000 2.083 204 L HA -0.124 4.219 4.340 0.006 0.000 0.209 204 L C 2.147 179.073 176.870 0.093 0.000 1.083 204 L CA 1.982 56.897 54.840 0.125 0.000 0.752 204 L CB -0.796 41.363 42.059 0.167 0.000 0.899 204 L HN 0.369 nan 8.230 nan 0.000 0.433 205 K N -1.431 119.010 120.400 0.068 0.000 2.032 205 K HA -0.159 4.164 4.320 0.006 0.000 0.209 205 K C 1.897 178.522 176.600 0.043 0.000 1.048 205 K CA 2.025 58.338 56.287 0.044 0.000 0.927 205 K CB -0.493 32.029 32.500 0.037 0.000 0.712 205 K HN 0.316 nan 8.250 nan 0.000 0.441 206 T N 1.628 116.208 114.554 0.044 0.000 2.720 206 T HA -0.137 4.217 4.350 0.006 0.000 0.268 206 T C 1.689 176.423 174.700 0.056 0.000 1.037 206 T CA 1.132 63.256 62.100 0.040 0.000 1.144 206 T CB -0.175 68.710 68.868 0.029 0.000 0.864 206 T HN -0.008 nan 8.240 nan 0.000 0.444 207 L N 0.914 122.184 121.223 0.077 0.000 2.141 207 L HA 0.032 4.375 4.340 0.006 0.000 0.209 207 L C 2.535 179.499 176.870 0.156 0.000 1.094 207 L CA 1.506 56.416 54.840 0.118 0.000 0.763 207 L CB -0.587 41.564 42.059 0.154 0.000 0.908 207 L HN 0.173 nan 8.230 nan 0.000 0.437 208 R N -0.639 119.928 120.500 0.112 0.000 2.115 208 R HA -0.110 4.233 4.340 0.006 0.000 0.230 208 R C 1.930 178.268 176.300 0.063 0.000 1.111 208 R CA 1.192 57.334 56.100 0.069 0.000 0.976 208 R CB -0.228 30.049 30.300 -0.039 0.000 0.870 208 R HN 0.498 nan 8.270 nan 0.000 0.445 209 E N 0.678 120.909 120.200 0.050 0.000 2.230 209 E HA -0.092 4.262 4.350 0.006 0.000 0.192 209 E C 1.058 177.684 176.600 0.043 0.000 0.987 209 E CA 0.920 57.342 56.400 0.037 0.000 0.841 209 E CB 0.066 29.782 29.700 0.028 0.000 0.783 209 E HN 0.409 nan 8.360 nan 0.000 0.481 210 N N -0.815 117.918 118.700 0.054 0.000 2.236 210 N HA 0.062 4.805 4.740 0.006 0.000 0.196 210 N C 1.041 176.589 175.510 0.063 0.000 1.114 210 N CA 0.728 53.808 53.050 0.050 0.000 0.859 210 N CB 0.982 39.494 38.487 0.042 0.000 0.982 210 N HN 0.102 nan 8.380 nan 0.000 0.493 211 G N -1.098 107.755 108.800 0.088 0.000 2.157 211 G HA2 -0.301 3.663 3.960 0.006 0.000 0.239 211 G HA3 -0.301 3.663 3.960 0.006 0.000 0.239 211 G C 0.891 175.869 174.900 0.131 0.000 0.982 211 G CA 0.605 45.770 45.100 0.108 0.000 0.650 211 G HN 0.357 nan 8.290 nan 0.000 0.527 212 T N -0.530 114.103 114.554 0.131 0.000 2.904 212 T HA -0.034 4.320 4.350 0.006 0.000 0.267 212 T C 1.776 176.579 174.700 0.172 0.000 1.059 212 T CA 1.634 63.806 62.100 0.120 0.000 1.137 212 T CB -0.148 68.770 68.868 0.084 0.000 0.879 212 T HN 0.533 nan 8.240 nan 0.000 0.467 213 Y N 2.620 122.995 120.300 0.124 0.000 2.181 213 Y HA -0.134 4.419 4.550 0.005 0.000 0.288 213 Y C 2.477 178.540 175.900 0.271 0.000 1.146 213 Y CA 1.238 59.459 58.100 0.202 0.000 1.164 213 Y CB -0.401 38.185 38.460 0.210 0.000 0.982 213 Y HN 0.112 nan 8.280 nan 0.000 0.515 214 N N 0.272 119.200 118.700 0.379 0.000 2.069 214 N HA -0.199 4.544 4.740 0.006 0.000 0.191 214 N C 1.539 177.182 175.510 0.222 0.000 1.031 214 N CA 1.807 55.029 53.050 0.286 0.000 0.852 214 N CB -0.071 38.540 38.487 0.206 0.000 1.018 214 N HN 0.485 nan 8.380 nan 0.000 0.423 215 E N 0.694 120.992 120.200 0.163 0.000 2.152 215 E HA -0.031 4.322 4.350 0.006 0.000 0.192 215 E C 2.230 178.903 176.600 0.122 0.000 0.983 215 E CA 0.262 56.735 56.400 0.121 0.000 0.818 215 E CB -0.111 29.635 29.700 0.076 0.000 0.758 215 E HN 0.518 nan 8.360 nan 0.000 0.467 216 I N 0.279 120.920 120.570 0.119 0.000 2.286 216 I HA -0.285 3.888 4.170 0.006 0.000 0.248 216 I C 2.409 178.721 176.117 0.325 0.000 1.115 216 I CA 1.035 62.410 61.300 0.124 0.000 1.392 216 I CB -0.292 37.687 38.000 -0.036 0.000 1.065 216 I HN 0.043 nan 8.210 nan 0.000 0.418 217 Y N 2.168 122.623 120.300 0.258 0.000 2.181 217 Y HA -0.235 4.318 4.550 0.005 0.000 0.288 217 Y C 2.502 178.621 175.900 0.366 0.000 1.146 217 Y CA 1.511 59.894 58.100 0.473 0.000 1.164 217 Y CB -0.049 38.605 38.460 0.324 0.000 0.982 217 Y HN -0.027 nan 8.280 nan 0.000 0.515 218 K N 0.623 121.292 120.400 0.449 0.000 1.991 218 K HA -0.273 4.050 4.320 0.006 0.000 0.212 218 K C 2.096 178.760 176.600 0.106 0.000 1.049 218 K CA 1.859 58.309 56.287 0.273 0.000 0.932 218 K CB -0.782 31.813 32.500 0.157 0.000 0.717 218 K HN 0.326 nan 8.250 nan 0.000 0.441 219 K N -0.101 120.290 120.400 -0.015 0.000 2.107 219 K HA -0.210 4.113 4.320 0.006 0.000 0.211 219 K C 1.885 178.193 176.600 -0.486 0.000 1.049 219 K CA 2.032 58.147 56.287 -0.287 0.000 0.927 219 K CB -0.149 32.108 32.500 -0.405 0.000 0.714 219 K HN 0.248 nan 8.250 nan 0.000 0.452 220 W N -1.484 119.680 121.300 -0.227 0.000 2.683 220 W HA 0.156 4.819 4.660 0.005 0.000 0.267 220 W C 1.490 177.648 176.519 -0.603 0.000 1.243 220 W CA -0.417 56.618 57.345 -0.517 0.000 1.380 220 W CB 0.194 29.083 29.460 -0.952 0.000 1.063 220 W HN -0.030 nan 8.180 nan 0.000 0.599 221 F N -0.959 119.083 119.950 0.153 0.000 2.694 221 F HA 0.386 4.916 4.527 0.005 0.000 0.292 221 F C 2.028 177.917 175.800 0.149 0.000 1.121 221 F CA 0.617 58.671 58.000 0.090 0.000 1.352 221 F CB -0.389 38.512 39.000 -0.165 0.000 1.107 221 F HN -0.019 nan 8.300 nan 0.000 0.597 222 G N 0.508 109.475 108.800 0.278 0.000 2.179 222 G HA2 -0.256 3.708 3.960 0.006 0.000 0.260 222 G HA3 -0.256 3.708 3.960 0.006 0.000 0.260 222 G C 0.381 175.404 174.900 0.205 0.000 0.977 222 G CA 0.633 45.842 45.100 0.180 0.000 0.641 222 G HN 0.375 nan 8.290 nan 0.000 0.533 223 T N -0.613 114.128 114.554 0.313 0.000 2.604 223 T HA 0.656 5.009 4.350 0.006 0.000 0.267 223 T C -0.092 174.764 174.700 0.260 0.000 0.923 223 T CA -0.671 61.570 62.100 0.235 0.000 1.077 223 T CB 1.804 70.792 68.868 0.201 0.000 1.392 223 T HN 0.202 nan 8.240 nan 0.000 0.531 224 E N 0.000 120.256 120.200 0.093 0.000 2.725 224 E HA 0.000 4.353 4.350 0.006 0.000 0.291 224 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 224 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440