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 3p6l_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXQTKAEK NGWRLGXQSY SFHLFPLTEA DATA SEQUENCE LDKTQELGLK YIEIYPGHKL GGKWGDKVFD FNLDAQTQKE IKELAASKGI DATA SEQUENCE KIVGTGVYVA EKSSDWEKXF KFAKAXDLEF ITCEPALSDW DLVEKLSKQY DATA SEQUENCE NIKISVHNHP QPSDYWKPEN LLKAISGRSQ SLGSCSDVGH WRREGLNQID DATA SEQUENCE CLKQLKGRII SLHFKDIAPK KAGENEQHDV IWGTGILDVK GXLKELKSQN DATA SEQUENCE FKGVFSIEYE YNWENSVPDI KECIQYFNKT ANEIL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 4.124 3.960 0.273 0.000 0.244 0 G C 0.000 174.923 174.900 0.038 0.000 0.946 0 G CA 0.000 45.130 45.100 0.050 0.000 0.502 25 T N 0.230 114.815 114.554 0.053 0.000 2.813 25 T HA 0.249 4.764 4.350 0.273 0.000 0.297 25 T C 1.184 175.898 174.700 0.023 0.000 1.036 25 T CA -0.222 61.907 62.100 0.049 0.000 1.044 25 T CB 0.874 69.795 68.868 0.089 0.000 0.993 25 T HN 0.078 nan 8.240 nan 0.000 0.535 26 K N 1.164 121.562 120.400 -0.004 0.000 2.032 26 K HA -0.115 4.369 4.320 0.273 0.000 0.209 26 K C 2.638 179.184 176.600 -0.089 0.000 1.048 26 K CA 1.660 57.911 56.287 -0.059 0.000 0.927 26 K CB -1.294 31.156 32.500 -0.084 0.000 0.712 26 K HN 0.798 nan 8.250 nan 0.000 0.441 27 A N 1.741 124.551 122.820 -0.016 0.000 1.883 27 A HA -0.229 4.255 4.320 0.273 0.000 0.217 27 A C 2.147 179.790 177.584 0.098 0.000 1.186 27 A CA 1.887 53.960 52.037 0.060 0.000 0.624 27 A CB -0.526 18.686 19.000 0.352 0.000 0.822 27 A HN 0.426 nan 8.150 nan 0.000 0.444 28 E N -0.515 119.761 120.200 0.127 0.000 2.051 28 E HA -0.212 4.302 4.350 0.273 0.000 0.192 28 E C 2.113 178.745 176.600 0.052 0.000 0.991 28 E CA 1.386 57.863 56.400 0.128 0.000 0.799 28 E CB -0.162 29.618 29.700 0.134 0.000 0.748 28 E HN 0.581 nan 8.360 nan 0.000 0.449 29 K N 0.555 120.956 120.400 0.002 0.000 2.089 29 K HA -0.140 4.344 4.320 0.273 0.000 0.210 29 K C 1.453 178.005 176.600 -0.080 0.000 1.048 29 K CA 1.231 57.496 56.287 -0.036 0.000 0.926 29 K CB -0.004 32.460 32.500 -0.059 0.000 0.714 29 K HN 0.080 nan 8.250 nan 0.000 0.448 30 N N -0.534 118.066 118.700 -0.166 0.000 2.370 30 N HA 0.003 4.907 4.740 0.273 0.000 0.198 30 N C 0.477 175.877 175.510 -0.183 0.000 1.156 30 N CA 0.898 53.780 53.050 -0.280 0.000 0.839 30 N CB 1.151 39.278 38.487 -0.600 0.000 0.989 30 N HN 0.397 nan 8.380 nan 0.000 0.468 31 G N 0.478 109.271 108.800 -0.012 0.000 2.143 31 G HA2 -0.216 3.908 3.960 0.273 0.000 0.248 31 G HA3 -0.216 3.908 3.960 0.273 0.000 0.248 31 G C -0.697 174.417 174.900 0.356 0.000 0.991 31 G CA -0.385 44.779 45.100 0.108 0.000 0.689 31 G HN 0.256 nan 8.290 nan 0.000 0.522 32 W N 1.377 122.775 121.300 0.163 0.000 2.317 32 W HA 0.670 5.494 4.660 0.273 0.000 0.327 32 W C 0.688 177.374 176.519 0.279 0.000 1.036 32 W CA -1.427 56.132 57.345 0.357 0.000 1.419 32 W CB 0.284 29.948 29.460 0.339 0.000 1.253 32 W HN 0.053 nan 8.180 nan 0.000 0.392 33 R N 3.445 124.205 120.500 0.433 0.000 2.246 33 R HA 0.436 4.941 4.340 0.273 0.000 0.332 33 R C -0.208 176.234 176.300 0.238 0.000 0.974 33 R CA -0.870 55.357 56.100 0.212 0.000 0.837 33 R CB 1.230 31.398 30.300 -0.219 0.000 1.145 33 R HN 0.322 nan 8.270 nan 0.000 0.467 34 L N 2.319 123.663 121.223 0.202 0.000 2.349 34 L HA 0.455 4.959 4.340 0.273 0.000 0.275 34 L C 0.808 177.827 176.870 0.248 0.000 1.115 34 L CA 0.042 54.937 54.840 0.091 0.000 0.820 34 L CB 1.306 43.299 42.059 -0.109 0.000 1.135 34 L HN 0.748 nan 8.230 nan 0.000 0.445 38 S N 2.574 118.427 115.700 0.256 0.000 2.440 38 S HA -0.165 4.469 4.470 0.273 0.000 0.238 38 S C 1.452 176.390 174.600 0.562 0.000 1.010 38 S CA 1.240 59.703 58.200 0.437 0.000 0.972 38 S CB -0.276 63.233 63.200 0.514 0.000 0.774 38 S HN 0.642 nan 8.310 nan 0.000 0.501 39 Y N 2.926 123.424 120.300 0.331 0.000 2.315 39 Y HA -0.106 4.619 4.550 0.292 0.000 0.288 39 Y C 2.417 178.489 175.900 0.286 0.000 1.154 39 Y CA 1.187 59.338 58.100 0.084 0.000 1.229 39 Y CB -0.652 37.683 38.460 -0.210 0.000 0.980 39 Y HN 0.341 nan 8.280 nan 0.000 0.540 40 S N -0.362 115.433 115.700 0.159 0.000 2.440 40 S HA -0.176 4.458 4.470 0.273 0.000 0.240 40 S C 0.565 175.243 174.600 0.130 0.000 1.014 40 S CA 1.171 59.381 58.200 0.017 0.000 0.980 40 S CB -0.436 62.524 63.200 -0.400 0.000 0.775 40 S HN 0.395 nan 8.310 nan 0.000 0.499 41 F N 1.035 121.214 119.950 0.381 0.000 2.850 41 F HA 0.268 4.970 4.527 0.292 0.000 0.329 41 F C 1.545 177.535 175.800 0.317 0.000 1.182 41 F CA -1.546 56.727 58.000 0.454 0.000 1.270 41 F CB -0.736 38.521 39.000 0.430 0.000 0.979 41 F HN 0.316 nan 8.300 nan 0.000 0.506 42 H N -0.635 118.455 119.070 0.033 0.000 2.518 42 H HA -0.027 4.707 4.556 0.298 0.000 0.289 42 H C 1.457 176.656 175.328 -0.214 0.000 1.051 42 H CA 1.137 57.016 56.048 -0.282 0.000 1.280 42 H CB -0.177 29.056 29.762 -0.881 0.000 1.380 42 H HN 0.374 nan 8.280 nan 0.000 0.566 43 L N -0.094 120.709 121.223 -0.700 0.000 2.551 43 L HA 0.076 4.580 4.340 0.273 0.000 0.228 43 L C -0.032 176.375 176.870 -0.772 0.000 1.153 43 L CA 0.273 54.616 54.840 -0.828 0.000 0.851 43 L CB -0.121 41.303 42.059 -1.059 0.000 0.959 43 L HN 0.029 nan 8.230 nan 0.000 0.451 44 F N -1.112 118.870 119.950 0.054 0.000 2.593 44 F HA 0.513 5.023 4.527 -0.029 0.000 0.320 44 F C -2.136 173.814 175.800 0.250 0.000 1.060 44 F CA -2.995 55.072 58.000 0.112 0.000 0.940 44 F CB 0.591 39.640 39.000 0.081 0.000 1.268 44 F HN -0.326 nan 8.300 nan 0.000 0.475 45 P HA 0.059 nan 4.420 nan 0.000 0.272 45 P C 0.725 178.145 177.300 0.199 0.000 1.230 45 P CA -0.260 63.011 63.100 0.286 0.000 0.788 45 P CB 1.016 32.830 31.700 0.189 0.000 0.949 46 L N 2.323 123.518 121.223 -0.045 0.000 2.127 46 L HA -0.172 4.332 4.340 0.273 0.000 0.211 46 L C 2.278 179.096 176.870 -0.087 0.000 1.089 46 L CA 2.785 57.431 54.840 -0.324 0.000 0.757 46 L CB -1.806 39.996 42.059 -0.428 0.000 0.899 46 L HN 0.523 nan 8.230 nan 0.000 0.434 47 T N -3.508 111.066 114.554 0.034 0.000 2.699 47 T HA -0.248 4.266 4.350 0.273 0.000 0.268 47 T C 1.718 176.419 174.700 0.001 0.000 1.036 47 T CA 1.674 63.812 62.100 0.063 0.000 1.147 47 T CB -0.644 68.300 68.868 0.126 0.000 0.862 47 T HN 0.518 nan 8.240 nan 0.000 0.446 48 E N 1.489 121.691 120.200 0.002 0.000 2.072 48 E HA 0.019 4.533 4.350 0.273 0.000 0.191 48 E C 2.730 179.218 176.600 -0.187 0.000 0.985 48 E CA 0.914 57.258 56.400 -0.093 0.000 0.801 48 E CB -0.375 29.278 29.700 -0.078 0.000 0.750 48 E HN 0.686 nan 8.360 nan 0.000 0.452 49 A N 1.402 124.177 122.820 -0.075 0.000 1.908 49 A HA -0.182 4.302 4.320 0.273 0.000 0.218 49 A C 2.218 179.788 177.584 -0.022 0.000 1.181 49 A CA 1.123 53.152 52.037 -0.014 0.000 0.627 49 A CB -0.669 18.488 19.000 0.261 0.000 0.818 49 A HN 0.126 nan 8.150 nan 0.000 0.445 50 L N -0.515 120.682 121.223 -0.044 0.000 2.017 50 L HA -0.203 4.301 4.340 0.273 0.000 0.208 50 L C 2.175 179.008 176.870 -0.062 0.000 1.073 50 L CA 1.492 56.309 54.840 -0.039 0.000 0.745 50 L CB -0.740 41.295 42.059 -0.040 0.000 0.894 50 L HN 0.305 nan 8.230 nan 0.000 0.432 51 D N 0.391 120.733 120.400 -0.096 0.000 2.123 51 D HA -0.183 4.621 4.640 0.273 0.000 0.196 51 D C 2.195 178.402 176.300 -0.155 0.000 0.992 51 D CA 1.350 55.280 54.000 -0.117 0.000 0.833 51 D CB -0.076 40.645 40.800 -0.132 0.000 0.954 51 D HN 0.328 nan 8.370 nan 0.000 0.455 52 K N -0.020 120.226 120.400 -0.257 0.000 2.103 52 K HA -0.030 4.454 4.320 0.273 0.000 0.204 52 K C 2.215 178.756 176.600 -0.098 0.000 1.052 52 K CA 1.042 57.139 56.287 -0.316 0.000 0.945 52 K CB -0.130 31.881 32.500 -0.815 0.000 0.722 52 K HN 0.021 nan 8.250 nan 0.000 0.443 53 T N 1.405 115.963 114.554 0.007 0.000 2.684 53 T HA -0.229 4.285 4.350 0.273 0.000 0.267 53 T C 1.915 176.621 174.700 0.011 0.000 1.036 53 T CA 1.434 63.586 62.100 0.088 0.000 1.148 53 T CB -0.136 68.797 68.868 0.110 0.000 0.863 53 T HN 0.325 nan 8.240 nan 0.000 0.436 54 Q N 0.709 120.493 119.800 -0.026 0.000 2.050 54 Q HA -0.158 4.347 4.340 0.273 0.000 0.202 54 Q C 2.350 178.325 176.000 -0.042 0.000 0.980 54 Q CA 1.556 57.335 55.803 -0.039 0.000 0.840 54 Q CB -0.129 28.581 28.738 -0.046 0.000 0.898 54 Q HN 0.615 nan 8.270 nan 0.000 0.424 55 E N 0.086 120.251 120.200 -0.059 0.000 2.171 55 E HA -0.204 4.310 4.350 0.273 0.000 0.197 55 E C 1.688 178.262 176.600 -0.045 0.000 0.997 55 E CA 1.015 57.378 56.400 -0.061 0.000 0.810 55 E CB -0.070 29.575 29.700 -0.092 0.000 0.738 55 E HN 0.450 nan 8.360 nan 0.000 0.467 56 L N -0.488 120.717 121.223 -0.030 0.000 2.599 56 L HA 0.119 4.623 4.340 0.273 0.000 0.230 56 L C 1.379 178.240 176.870 -0.015 0.000 1.141 56 L CA 0.424 55.252 54.840 -0.021 0.000 0.877 56 L CB 0.106 42.165 42.059 -0.000 0.000 1.009 56 L HN 0.374 nan 8.230 nan 0.000 0.447 57 G N 0.638 109.429 108.800 -0.015 0.000 2.160 57 G HA2 -0.283 3.841 3.960 0.273 0.000 0.251 57 G HA3 -0.283 3.841 3.960 0.273 0.000 0.251 57 G C 0.068 174.966 174.900 -0.004 0.000 1.008 57 G CA -0.087 45.006 45.100 -0.011 0.000 0.724 57 G HN 0.240 nan 8.290 nan 0.000 0.514 58 L N -0.879 120.343 121.223 -0.001 0.000 2.334 58 L HA 0.503 5.007 4.340 0.273 0.000 0.277 58 L C 1.362 178.202 176.870 -0.051 0.000 1.075 58 L CA -0.649 54.200 54.840 0.015 0.000 0.804 58 L CB 1.352 43.442 42.059 0.050 0.000 1.174 58 L HN 0.084 nan 8.230 nan 0.000 0.438 59 K N 2.045 122.369 120.400 -0.127 0.000 2.358 59 K HA 0.227 4.711 4.320 0.273 0.000 0.200 59 K C -1.113 175.026 176.600 -0.768 0.000 1.030 59 K CA 0.057 56.079 56.287 -0.442 0.000 1.097 59 K CB 0.487 32.638 32.500 -0.582 0.000 0.862 59 K HN 0.314 nan 8.250 nan 0.000 0.534 60 Y N 0.107 120.439 120.300 0.052 0.000 2.524 60 Y HA 0.517 5.231 4.550 0.273 0.000 0.347 60 Y C -0.666 175.264 175.900 0.051 0.000 1.005 60 Y CA -1.233 56.899 58.100 0.053 0.000 1.025 60 Y CB 1.890 40.405 38.460 0.092 0.000 1.275 60 Y HN -0.168 nan 8.280 nan 0.000 0.460 61 I N 1.532 122.202 120.570 0.167 0.000 2.722 61 I HA 0.391 4.725 4.170 0.273 0.000 0.295 61 I C -1.471 174.683 176.117 0.061 0.000 1.161 61 I CA -0.662 60.700 61.300 0.103 0.000 1.032 61 I CB 2.222 40.242 38.000 0.034 0.000 1.244 61 I HN 0.785 nan 8.210 nan 0.000 0.421 62 E N 7.922 128.179 120.200 0.096 0.000 2.114 62 E HA 0.440 4.954 4.350 0.273 0.000 0.266 62 E C -1.449 175.207 176.600 0.093 0.000 0.896 62 E CA -0.630 55.830 56.400 0.099 0.000 0.750 62 E CB 1.190 31.041 29.700 0.251 0.000 1.121 62 E HN 0.518 nan 8.360 nan 0.000 0.413 63 I N 5.514 126.071 120.570 -0.021 0.000 2.342 63 I HA 0.150 4.484 4.170 0.273 0.000 0.291 63 I C 0.018 176.232 176.117 0.162 0.000 1.010 63 I CA -1.018 60.239 61.300 -0.071 0.000 1.308 63 I CB 0.408 37.991 38.000 -0.695 0.000 1.400 63 I HN 0.526 nan 8.210 nan 0.000 0.488 64 Y N 7.477 127.916 120.300 0.232 0.000 2.411 64 Y HA 0.399 5.109 4.550 0.266 0.000 0.333 64 Y C -2.410 173.665 175.900 0.292 0.000 1.186 64 Y CA -3.300 54.949 58.100 0.249 0.000 1.381 64 Y CB -0.383 38.225 38.460 0.246 0.000 1.273 64 Y HN 0.347 nan 8.280 nan 0.000 0.546 65 P HA 0.154 nan 4.420 nan 0.000 0.265 65 P C 0.716 178.053 177.300 0.062 0.000 1.222 65 P CA 1.352 64.542 63.100 0.151 0.000 0.767 65 P CB 0.715 32.519 31.700 0.173 0.000 0.801 66 G N 2.024 110.783 108.800 -0.068 0.000 2.184 66 G HA2 -0.210 3.914 3.960 0.273 0.000 0.206 66 G HA3 -0.210 3.914 3.960 0.273 0.000 0.206 66 G C 0.113 174.907 174.900 -0.177 0.000 0.995 66 G CA -0.332 44.726 45.100 -0.069 0.000 0.651 66 G HN 0.727 nan 8.290 nan 0.000 0.511 67 H N 1.912 120.603 119.070 -0.632 0.000 3.107 67 H HA 0.370 5.084 4.556 0.264 0.000 0.301 67 H C 0.760 176.010 175.328 -0.130 0.000 0.981 67 H CA 0.185 55.886 56.048 -0.579 0.000 1.443 67 H CB 0.364 29.748 29.762 -0.630 0.000 1.479 67 H HN 0.217 nan 8.280 nan 0.000 0.564 68 K N 5.146 125.698 120.400 0.253 0.000 2.401 68 K HA -0.010 4.474 4.320 0.273 0.000 0.278 68 K C 1.020 177.733 176.600 0.188 0.000 1.018 68 K CA -0.244 56.152 56.287 0.183 0.000 0.981 68 K CB 0.907 33.503 32.500 0.161 0.000 0.933 68 K HN 0.646 nan 8.250 nan 0.000 0.477 69 L N 2.037 123.343 121.223 0.139 0.000 2.095 69 L HA -0.030 4.474 4.340 0.273 0.000 0.204 69 L C 1.340 178.357 176.870 0.245 0.000 1.080 69 L CA 1.106 56.031 54.840 0.143 0.000 0.759 69 L CB -0.765 41.368 42.059 0.124 0.000 0.914 69 L HN 1.107 nan 8.230 nan 0.000 0.439 70 G N -0.702 108.247 108.800 0.247 0.000 2.598 70 G HA2 -0.038 4.086 3.960 0.273 0.000 0.244 70 G HA3 -0.038 4.086 3.960 0.273 0.000 0.244 70 G C 0.518 175.556 174.900 0.230 0.000 1.302 70 G CA -0.206 45.015 45.100 0.201 0.000 0.903 70 G HN 0.836 nan 8.290 nan 0.000 0.575 71 G N -0.394 108.463 108.800 0.095 0.000 2.582 71 G HA2 -0.145 3.979 3.960 0.273 0.000 0.288 71 G HA3 -0.145 3.979 3.960 0.273 0.000 0.288 71 G C 1.241 176.028 174.900 -0.190 0.000 1.247 71 G CA 2.207 47.271 45.100 -0.060 0.000 0.972 71 G HN 2.247 nan 8.290 nan 0.000 0.557 72 K N -0.194 119.901 120.400 -0.509 0.000 2.504 72 K HA 0.025 4.509 4.320 0.273 0.000 0.195 72 K C 1.576 177.884 176.600 -0.486 0.000 1.036 72 K CA 1.492 57.458 56.287 -0.535 0.000 0.984 72 K CB 0.010 32.105 32.500 -0.674 0.000 0.788 72 K HN 0.621 nan 8.250 nan 0.000 0.488 73 W N 1.765 123.070 121.300 0.009 0.000 3.197 73 W HA 0.213 5.033 4.660 0.267 0.000 0.274 73 W C 1.264 177.788 176.519 0.009 0.000 1.297 73 W CA 0.385 57.736 57.345 0.010 0.000 1.662 73 W CB -0.315 29.155 29.460 0.016 0.000 1.106 73 W HN 0.423 nan 8.180 nan 0.000 0.663 74 G N 2.574 111.473 108.800 0.165 0.000 2.665 74 G HA2 -0.380 3.744 3.960 0.273 0.000 0.326 74 G HA3 -0.380 3.744 3.960 0.273 0.000 0.326 74 G C 0.570 175.548 174.900 0.130 0.000 1.231 74 G CA 1.387 46.553 45.100 0.110 0.000 0.992 74 G HN 0.200 nan 8.290 nan 0.000 0.549 75 D N 1.581 122.037 120.400 0.093 0.000 2.325 75 D HA 0.147 4.951 4.640 0.273 0.000 0.225 75 D C 1.174 177.512 176.300 0.063 0.000 1.096 75 D CA 0.235 54.279 54.000 0.073 0.000 0.844 75 D CB 0.185 41.012 40.800 0.045 0.000 0.925 75 D HN 0.518 nan 8.370 nan 0.000 0.513 76 K N 1.354 121.808 120.400 0.089 0.000 2.436 76 K HA 0.127 4.611 4.320 0.273 0.000 0.275 76 K C 0.021 176.636 176.600 0.025 0.000 0.999 76 K CA -0.146 56.172 56.287 0.051 0.000 0.980 76 K CB 0.809 33.366 32.500 0.096 0.000 0.919 76 K HN -0.113 nan 8.250 nan 0.000 0.484 77 V N 1.925 121.816 119.914 -0.039 0.000 2.769 77 V HA 0.446 4.730 4.120 0.273 0.000 0.312 77 V C -0.579 175.460 176.094 -0.093 0.000 1.058 77 V CA -1.030 61.246 62.300 -0.040 0.000 0.952 77 V CB 1.254 33.041 31.823 -0.059 0.000 1.019 77 V HN 0.725 nan 8.190 nan 0.000 0.445 78 F N 5.168 125.017 119.950 -0.169 0.000 2.494 78 F HA 0.526 5.219 4.527 0.277 0.000 0.351 78 F C 0.059 175.713 175.800 -0.244 0.000 1.205 78 F CA 0.318 58.216 58.000 -0.170 0.000 1.125 78 F CB -0.579 38.352 39.000 -0.114 0.000 1.268 78 F HN 1.015 nan 8.300 nan 0.000 0.593 79 D N 3.445 123.397 120.400 -0.746 0.000 2.759 79 D HA 0.096 4.900 4.640 0.273 0.000 0.321 79 D C 0.251 175.664 176.300 -1.478 0.000 1.267 79 D CA -0.710 52.763 54.000 -0.878 0.000 0.933 79 D CB -0.214 40.209 40.800 -0.629 0.000 1.431 79 D HN 0.150 nan 8.370 nan 0.000 0.504 80 F N -0.555 118.704 119.950 -1.151 0.000 2.641 80 F HA 0.299 4.991 4.527 0.275 0.000 0.298 80 F C 0.745 176.112 175.800 -0.721 0.000 1.146 80 F CA 0.012 57.276 58.000 -1.227 0.000 1.464 80 F CB -0.808 37.814 39.000 -0.629 0.000 1.101 80 F HN 0.067 nan 8.300 nan 0.000 0.585 81 N N 1.004 119.297 118.700 -0.679 0.000 2.268 81 N HA 0.083 4.987 4.740 0.273 0.000 0.204 81 N C 0.101 175.418 175.510 -0.321 0.000 1.124 81 N CA -0.126 52.716 53.050 -0.347 0.000 0.838 81 N CB 0.201 38.479 38.487 -0.347 0.000 0.994 81 N HN 0.253 nan 8.380 nan 0.000 0.489 82 L N 2.913 123.859 121.223 -0.462 0.000 2.453 82 L HA 0.025 4.529 4.340 0.273 0.000 0.272 82 L C 0.675 177.470 176.870 -0.124 0.000 1.182 82 L CA -0.325 54.334 54.840 -0.301 0.000 0.858 82 L CB 0.349 42.186 42.059 -0.369 0.000 1.120 82 L HN 0.209 nan 8.230 nan 0.000 0.474 83 D N 3.617 123.968 120.400 -0.082 0.000 2.360 83 D HA 0.049 4.853 4.640 0.273 0.000 0.242 83 D C 0.699 176.999 176.300 -0.001 0.000 1.184 83 D CA 0.234 54.219 54.000 -0.025 0.000 0.930 83 D CB 1.023 41.819 40.800 -0.007 0.000 1.161 83 D HN 0.653 nan 8.370 nan 0.000 0.447 84 A N 0.899 123.731 122.820 0.020 0.000 1.902 84 A HA -0.257 4.227 4.320 0.273 0.000 0.217 84 A C 2.242 179.844 177.584 0.029 0.000 1.181 84 A CA 1.906 53.960 52.037 0.029 0.000 0.623 84 A CB -0.838 18.181 19.000 0.033 0.000 0.818 84 A HN 0.789 nan 8.150 nan 0.000 0.443 85 Q N -0.696 119.129 119.800 0.041 0.000 2.061 85 Q HA -0.180 4.324 4.340 0.273 0.000 0.204 85 Q C 2.040 178.081 176.000 0.069 0.000 0.984 85 Q CA 2.309 58.151 55.803 0.065 0.000 0.846 85 Q CB -0.318 28.472 28.738 0.087 0.000 0.902 85 Q HN 0.614 nan 8.270 nan 0.000 0.421 86 T N 1.094 115.667 114.554 0.030 0.000 2.788 86 T HA -0.172 4.342 4.350 0.273 0.000 0.268 86 T C 1.734 176.345 174.700 -0.148 0.000 1.044 86 T CA 1.435 63.472 62.100 -0.104 0.000 1.139 86 T CB -0.183 68.532 68.868 -0.255 0.000 0.867 86 T HN 0.396 nan 8.240 nan 0.000 0.454 87 Q N 0.890 120.653 119.800 -0.063 0.000 2.045 87 Q HA -0.150 4.354 4.340 0.273 0.000 0.206 87 Q C 2.450 178.439 176.000 -0.018 0.000 0.991 87 Q CA 1.438 57.227 55.803 -0.024 0.000 0.851 87 Q CB -0.189 28.555 28.738 0.009 0.000 0.911 87 Q HN 0.499 nan 8.270 nan 0.000 0.418 88 K N 0.610 121.012 120.400 0.003 0.000 2.097 88 K HA -0.136 4.348 4.320 0.273 0.000 0.205 88 K C 1.976 178.599 176.600 0.038 0.000 1.050 88 K CA 1.090 57.389 56.287 0.020 0.000 0.938 88 K CB -0.010 32.509 32.500 0.031 0.000 0.718 88 K HN 0.252 nan 8.250 nan 0.000 0.442 89 E N 0.640 120.880 120.200 0.067 0.000 2.110 89 E HA -0.188 4.326 4.350 0.273 0.000 0.193 89 E C 1.885 178.531 176.600 0.076 0.000 0.988 89 E CA 1.001 57.492 56.400 0.151 0.000 0.804 89 E CB -0.066 29.865 29.700 0.384 0.000 0.745 89 E HN 0.143 nan 8.360 nan 0.000 0.458 90 I N 1.331 121.847 120.570 -0.089 0.000 2.286 90 I HA -0.226 4.108 4.170 0.273 0.000 0.245 90 I C 2.021 178.120 176.117 -0.031 0.000 1.104 90 I CA 1.361 62.583 61.300 -0.130 0.000 1.397 90 I CB -0.172 37.721 38.000 -0.177 0.000 1.072 90 I HN -0.058 nan 8.210 nan 0.000 0.417 91 K N 0.182 120.577 120.400 -0.009 0.000 2.063 91 K HA -0.205 4.279 4.320 0.273 0.000 0.208 91 K C 2.015 178.619 176.600 0.007 0.000 1.048 91 K CA 1.519 57.804 56.287 -0.003 0.000 0.928 91 K CB -0.203 32.295 32.500 -0.003 0.000 0.713 91 K HN 0.429 nan 8.250 nan 0.000 0.442 92 E N 0.713 120.930 120.200 0.027 0.000 2.072 92 E HA -0.191 4.323 4.350 0.273 0.000 0.191 92 E C 2.049 178.673 176.600 0.040 0.000 0.985 92 E CA 0.741 57.163 56.400 0.037 0.000 0.801 92 E CB -0.088 29.645 29.700 0.055 0.000 0.750 92 E HN 0.097 nan 8.360 nan 0.000 0.452 93 L N 1.281 122.542 121.223 0.064 0.000 1.989 93 L HA -0.171 4.333 4.340 0.273 0.000 0.211 93 L C 2.267 179.150 176.870 0.021 0.000 1.071 93 L CA 2.160 57.040 54.840 0.068 0.000 0.749 93 L CB -0.753 41.381 42.059 0.125 0.000 0.890 93 L HN 0.031 nan 8.230 nan 0.000 0.431 94 A N -0.390 122.429 122.820 -0.002 0.000 1.865 94 A HA -0.195 4.289 4.320 0.273 0.000 0.217 94 A C 2.480 180.047 177.584 -0.029 0.000 1.191 94 A CA 2.331 54.352 52.037 -0.027 0.000 0.623 94 A CB -1.398 17.574 19.000 -0.045 0.000 0.826 94 A HN 0.621 nan 8.150 nan 0.000 0.444 95 A N 0.250 123.059 122.820 -0.019 0.000 1.917 95 A HA -0.176 4.308 4.320 0.273 0.000 0.219 95 A C 2.536 180.110 177.584 -0.017 0.000 1.182 95 A CA 2.754 54.779 52.037 -0.019 0.000 0.633 95 A CB -1.152 17.844 19.000 -0.006 0.000 0.819 95 A HN 1.202 nan 8.150 nan 0.000 0.448 96 S N -0.338 115.359 115.700 -0.005 0.000 2.419 96 S HA -0.115 4.519 4.470 0.273 0.000 0.233 96 S C 1.386 175.977 174.600 -0.014 0.000 1.016 96 S CA 1.493 59.691 58.200 -0.004 0.000 0.974 96 S CB -0.310 62.895 63.200 0.008 0.000 0.786 96 S HN 0.614 nan 8.310 nan 0.000 0.492 97 K N 0.609 120.996 120.400 -0.022 0.000 2.437 97 K HA 0.335 4.819 4.320 0.273 0.000 0.205 97 K C 0.962 177.533 176.600 -0.047 0.000 1.026 97 K CA 0.258 56.526 56.287 -0.032 0.000 1.153 97 K CB 0.120 32.601 32.500 -0.032 0.000 0.863 97 K HN 0.479 nan 8.250 nan 0.000 0.502 98 G N 2.012 110.781 108.800 -0.051 0.000 2.179 98 G HA2 -0.270 3.854 3.960 0.273 0.000 0.257 98 G HA3 -0.270 3.854 3.960 0.273 0.000 0.257 98 G C 0.011 174.838 174.900 -0.122 0.000 1.010 98 G CA 0.106 45.161 45.100 -0.074 0.000 0.736 98 G HN 0.317 nan 8.290 nan 0.000 0.513 99 I N -0.050 120.454 120.570 -0.110 0.000 2.406 99 I HA 0.385 4.719 4.170 0.273 0.000 0.290 99 I C 0.346 176.391 176.117 -0.120 0.000 0.999 99 I CA -0.858 60.357 61.300 -0.143 0.000 1.124 99 I CB 1.900 39.847 38.000 -0.087 0.000 1.289 99 I HN -0.018 nan 8.210 nan 0.000 0.441 100 K N 7.062 127.369 120.400 -0.155 0.000 2.183 100 K HA 0.513 4.997 4.320 0.273 0.000 0.274 100 K C -0.658 175.957 176.600 0.026 0.000 1.009 100 K CA -0.614 55.655 56.287 -0.030 0.000 0.888 100 K CB 1.039 33.575 32.500 0.060 0.000 1.078 100 K HN 0.558 nan 8.250 nan 0.000 0.459 101 I N 6.060 126.623 120.570 -0.013 0.000 2.421 101 I HA -0.044 4.290 4.170 0.273 0.000 0.291 101 I C 1.397 177.483 176.117 -0.052 0.000 1.089 101 I CA -0.323 60.948 61.300 -0.048 0.000 1.354 101 I CB 0.905 38.850 38.000 -0.091 0.000 1.413 101 I HN 0.519 nan 8.210 nan 0.000 0.513 102 V N 3.062 122.932 119.914 -0.074 0.000 3.125 102 V HA 0.508 4.792 4.120 0.273 0.000 0.249 102 V C 0.844 176.576 176.094 -0.603 0.000 1.113 102 V CA 0.653 62.828 62.300 -0.208 0.000 1.106 102 V CB -0.237 31.520 31.823 -0.110 0.000 0.768 102 V HN 0.775 nan 8.190 nan 0.000 0.468 103 G N -1.238 107.233 108.800 -0.549 0.000 2.600 103 G HA2 0.539 4.663 3.960 0.273 0.000 0.293 103 G HA3 0.539 4.663 3.960 0.273 0.000 0.293 103 G C -1.433 173.386 174.900 -0.135 0.000 1.408 103 G CA 0.182 44.914 45.100 -0.613 0.000 0.782 103 G HN 0.212 nan 8.290 nan 0.000 0.482 104 T N -1.676 112.898 114.554 0.033 0.000 2.912 104 T HA 0.850 5.364 4.350 0.273 0.000 0.299 104 T C -0.050 174.805 174.700 0.258 0.000 1.052 104 T CA 0.853 63.077 62.100 0.205 0.000 0.996 104 T CB 1.388 70.468 68.868 0.354 0.000 1.070 104 T HN 2.349 nan 8.240 nan 0.000 0.465 105 G N 1.387 110.362 108.800 0.292 0.000 2.356 105 G HA2 0.339 4.463 3.960 0.273 0.000 0.300 105 G HA3 0.339 4.463 3.960 0.273 0.000 0.300 105 G C -1.558 173.505 174.900 0.271 0.000 1.331 105 G CA -0.380 44.895 45.100 0.291 0.000 0.905 105 G HN 0.850 nan 8.290 nan 0.000 0.587 106 V N 1.008 121.019 119.914 0.161 0.000 2.508 106 V HA 0.398 4.682 4.120 0.273 0.000 0.281 106 V C -0.116 176.088 176.094 0.183 0.000 1.041 106 V CA -0.200 62.171 62.300 0.118 0.000 1.016 106 V CB 0.859 32.645 31.823 -0.061 0.000 0.984 106 V HN 0.716 nan 8.190 nan 0.000 0.478 107 Y N 5.602 125.942 120.300 0.068 0.000 2.320 107 Y HA 0.612 5.325 4.550 0.272 0.000 0.334 107 Y C -0.330 175.562 175.900 -0.014 0.000 1.055 107 Y CA -0.917 57.182 58.100 -0.002 0.000 1.143 107 Y CB 1.582 39.999 38.460 -0.073 0.000 1.193 107 Y HN 0.362 nan 8.280 nan 0.000 0.477 108 V N 6.501 126.066 119.914 -0.582 0.000 2.444 108 V HA 0.656 4.940 4.120 0.273 0.000 0.294 108 V C -0.124 175.389 176.094 -0.968 0.000 1.022 108 V CA -0.943 61.010 62.300 -0.579 0.000 0.850 108 V CB 1.041 32.737 31.823 -0.211 0.000 0.992 108 V HN 1.013 nan 8.190 nan 0.000 0.426 109 A N 3.417 125.615 122.820 -1.036 0.000 2.401 109 A HA 0.448 4.932 4.320 0.273 0.000 0.259 109 A C 0.872 178.273 177.584 -0.305 0.000 1.103 109 A CA -0.160 51.389 52.037 -0.814 0.000 0.789 109 A CB 0.292 18.831 19.000 -0.768 0.000 1.035 109 A HN 0.943 nan 8.150 nan 0.000 0.491 110 E N 1.016 121.122 120.200 -0.156 0.000 2.140 110 E HA -0.007 4.507 4.350 0.273 0.000 0.191 110 E C -0.105 176.480 176.600 -0.024 0.000 0.973 110 E CA 0.810 57.174 56.400 -0.060 0.000 0.829 110 E CB 0.137 29.832 29.700 -0.009 0.000 0.781 110 E HN 0.691 nan 8.360 nan 0.000 0.466 111 K N -0.365 120.027 120.400 -0.013 0.000 2.435 111 K HA 0.388 4.872 4.320 0.273 0.000 0.251 111 K C 0.318 176.943 176.600 0.042 0.000 0.954 111 K CA -0.451 55.847 56.287 0.019 0.000 0.820 111 K CB 2.007 34.525 32.500 0.029 0.000 1.292 111 K HN -0.233 nan 8.250 nan 0.000 0.436 112 S N 0.660 116.415 115.700 0.093 0.000 2.382 112 S HA -0.154 4.480 4.470 0.273 0.000 0.228 112 S C 1.821 176.527 174.600 0.175 0.000 1.027 112 S CA 1.922 60.233 58.200 0.184 0.000 0.991 112 S CB -0.229 63.052 63.200 0.135 0.000 0.823 112 S HN 0.771 nan 8.310 nan 0.000 0.469 113 S N 1.708 117.463 115.700 0.092 0.000 2.465 113 S HA -0.143 4.491 4.470 0.273 0.000 0.241 113 S C 1.056 175.665 174.600 0.013 0.000 1.000 113 S CA 1.154 59.391 58.200 0.061 0.000 0.964 113 S CB -0.413 62.810 63.200 0.038 0.000 0.763 113 S HN 0.351 nan 8.310 nan 0.000 0.512 114 D N 0.271 120.652 120.400 -0.032 0.000 2.317 114 D HA 0.061 4.865 4.640 0.273 0.000 0.211 114 D C 1.112 177.247 176.300 -0.276 0.000 0.966 114 D CA 0.355 54.217 54.000 -0.231 0.000 0.876 114 D CB -0.312 40.376 40.800 -0.186 0.000 0.927 114 D HN 0.591 nan 8.370 nan 0.000 0.519 115 W N 1.525 122.798 121.300 -0.045 0.000 2.358 115 W HA -0.113 4.712 4.660 0.274 0.000 0.303 115 W C 2.439 178.981 176.519 0.039 0.000 1.208 115 W CA 0.906 58.280 57.345 0.049 0.000 1.274 115 W CB 0.029 29.566 29.460 0.128 0.000 1.138 115 W HN 0.021 nan 8.180 nan 0.000 0.515 116 E N 0.533 120.863 120.200 0.217 0.000 2.106 116 E HA -0.132 4.382 4.350 0.273 0.000 0.192 116 E C 0.985 177.551 176.600 -0.057 0.000 0.984 116 E CA 0.805 57.266 56.400 0.102 0.000 0.806 116 E CB 0.006 29.756 29.700 0.085 0.000 0.750 116 E HN 0.073 nan 8.360 nan 0.000 0.458 120 K N 0.422 120.663 120.400 -0.265 0.000 2.097 120 K HA -0.147 4.337 4.320 0.273 0.000 0.206 120 K C 1.809 178.443 176.600 0.056 0.000 1.049 120 K CA 2.100 58.361 56.287 -0.043 0.000 0.933 120 K CB -0.293 32.234 32.500 0.044 0.000 0.717 120 K HN 0.257 nan 8.250 nan 0.000 0.442 121 F N 1.580 121.468 119.950 -0.103 0.000 2.128 121 F HA -0.081 4.609 4.527 0.271 0.000 0.295 121 F C 2.170 177.922 175.800 -0.081 0.000 1.100 121 F CA 1.163 59.108 58.000 -0.093 0.000 1.260 121 F CB -0.493 38.439 39.000 -0.112 0.000 1.009 121 F HN -0.058 nan 8.300 nan 0.000 0.476 122 A N 0.542 123.245 122.820 -0.194 0.000 1.908 122 A HA -0.257 4.227 4.320 0.273 0.000 0.218 122 A C 2.359 179.855 177.584 -0.148 0.000 1.181 122 A CA 2.017 53.905 52.037 -0.247 0.000 0.627 122 A CB -0.943 17.977 19.000 -0.134 0.000 0.818 122 A HN 0.501 nan 8.150 nan 0.000 0.445 123 K N -0.225 120.167 120.400 -0.013 0.000 2.026 123 K HA 0.021 4.505 4.320 0.273 0.000 0.208 123 K C 1.271 177.871 176.600 -0.001 0.000 1.048 123 K CA 0.836 57.168 56.287 0.076 0.000 0.929 123 K CB -0.403 32.251 32.500 0.257 0.000 0.713 123 K HN 0.482 nan 8.250 nan 0.000 0.439 127 L N 0.829 121.998 121.223 -0.090 0.000 2.418 127 L HA 0.439 4.943 4.340 0.273 0.000 0.265 127 L C 1.585 178.415 176.870 -0.065 0.000 1.143 127 L CA -0.377 54.390 54.840 -0.122 0.000 0.809 127 L CB 0.949 42.906 42.059 -0.170 0.000 1.124 127 L HN 0.110 nan 8.230 nan 0.000 0.456 128 E N 1.573 121.707 120.200 -0.110 0.000 2.122 128 E HA 0.005 4.519 4.350 0.273 0.000 0.190 128 E C -0.586 176.113 176.600 0.165 0.000 0.977 128 E CA 0.915 57.333 56.400 0.030 0.000 0.820 128 E CB 0.259 30.014 29.700 0.091 0.000 0.770 128 E HN 0.502 nan 8.360 nan 0.000 0.462 129 F N -1.291 118.708 119.950 0.082 0.000 2.668 129 F HA 0.534 5.224 4.527 0.272 0.000 0.309 129 F C -1.367 174.483 175.800 0.083 0.000 1.117 129 F CA -1.491 56.566 58.000 0.094 0.000 0.951 129 F CB 0.890 39.950 39.000 0.101 0.000 1.323 129 F HN -0.347 nan 8.300 nan 0.000 0.451 130 I N 2.076 122.867 120.570 0.369 0.000 2.362 130 I HA 0.413 4.747 4.170 0.273 0.000 0.289 130 I C -0.156 176.202 176.117 0.401 0.000 0.994 130 I CA -0.750 60.722 61.300 0.287 0.000 1.158 130 I CB 2.178 40.239 38.000 0.102 0.000 1.315 130 I HN 0.812 nan 8.210 nan 0.000 0.451 131 T N 2.961 117.763 114.554 0.413 0.000 2.856 131 T HA 0.663 5.177 4.350 0.273 0.000 0.292 131 T C -0.150 174.724 174.700 0.290 0.000 0.980 131 T CA -0.565 61.716 62.100 0.302 0.000 1.091 131 T CB 1.051 70.076 68.868 0.261 0.000 0.936 131 T HN 0.860 nan 8.240 nan 0.000 0.503 132 C N 1.067 120.529 119.300 0.270 0.000 3.295 132 C HA 0.735 5.359 4.460 0.273 0.000 0.341 132 C C -1.341 173.809 174.990 0.268 0.000 1.418 132 C CA -1.029 58.170 59.018 0.303 0.000 1.240 132 C CB 0.868 28.901 27.740 0.490 0.000 1.562 132 C HN 0.961 nan 8.230 nan 0.000 0.457 133 E N 1.260 121.623 120.200 0.272 0.000 2.675 133 E HA 0.381 4.895 4.350 0.273 0.000 0.236 133 E C -2.732 174.077 176.600 0.348 0.000 1.059 133 E CA -1.096 55.521 56.400 0.361 0.000 0.775 133 E CB 1.533 31.497 29.700 0.440 0.000 1.356 133 E HN 0.518 nan 8.360 nan 0.000 0.403 134 P HA 0.059 nan 4.420 nan 0.000 0.272 134 P C -0.653 176.741 177.300 0.156 0.000 1.223 134 P CA -0.261 62.899 63.100 0.101 0.000 0.784 134 P CB 0.716 32.040 31.700 -0.627 0.000 0.923 135 A N 2.473 125.336 122.820 0.071 0.000 2.440 135 A HA 0.119 4.603 4.320 0.273 0.000 0.251 135 A C 1.555 179.159 177.584 0.033 0.000 1.089 135 A CA -0.294 51.788 52.037 0.074 0.000 0.779 135 A CB -0.611 18.425 19.000 0.059 0.000 1.022 135 A HN 0.669 nan 8.150 nan 0.000 0.492 136 L N 2.306 123.625 121.223 0.159 0.000 2.089 136 L HA -0.276 4.228 4.340 0.273 0.000 0.213 136 L C 2.674 179.678 176.870 0.223 0.000 1.079 136 L CA 2.122 57.136 54.840 0.290 0.000 0.758 136 L CB -0.501 41.674 42.059 0.194 0.000 0.891 136 L HN 0.958 nan 8.230 nan 0.000 0.433 137 S N -2.363 113.397 115.700 0.101 0.000 2.561 137 S HA -0.076 4.558 4.470 0.273 0.000 0.225 137 S C 1.091 175.707 174.600 0.027 0.000 0.977 137 S CA 0.517 58.763 58.200 0.077 0.000 0.926 137 S CB -0.117 63.117 63.200 0.056 0.000 0.769 137 S HN 0.345 nan 8.310 nan 0.000 0.533 138 D N -0.083 120.269 120.400 -0.081 0.000 2.368 138 D HA 0.221 5.025 4.640 0.273 0.000 0.218 138 D C 0.469 176.587 176.300 -0.304 0.000 1.112 138 D CA -0.173 53.717 54.000 -0.183 0.000 0.834 138 D CB -0.184 40.486 40.800 -0.217 0.000 0.953 138 D HN 0.514 nan 8.370 nan 0.000 0.505 139 W N 1.294 122.571 121.300 -0.039 0.000 2.355 139 W HA -0.136 4.688 4.660 0.273 0.000 0.309 139 W C 1.896 178.368 176.519 -0.079 0.000 1.206 139 W CA 0.516 57.823 57.345 -0.063 0.000 1.284 139 W CB 0.109 29.560 29.460 -0.015 0.000 1.145 139 W HN -0.074 nan 8.180 nan 0.000 0.502 140 D N -0.018 120.479 120.400 0.161 0.000 2.104 140 D HA -0.202 4.602 4.640 0.273 0.000 0.194 140 D C 2.025 178.330 176.300 0.008 0.000 0.994 140 D CA 1.454 55.502 54.000 0.080 0.000 0.830 140 D CB -0.936 39.897 40.800 0.055 0.000 0.959 140 D HN 0.049 nan 8.370 nan 0.000 0.452 141 L N 0.653 121.849 121.223 -0.044 0.000 2.012 141 L HA -0.158 4.346 4.340 0.273 0.000 0.210 141 L C 2.243 179.009 176.870 -0.174 0.000 1.073 141 L CA 1.453 56.239 54.840 -0.090 0.000 0.748 141 L CB -0.562 41.445 42.059 -0.086 0.000 0.891 141 L HN -0.100 nan 8.230 nan 0.000 0.431 142 V N -0.149 119.582 119.914 -0.306 0.000 2.358 142 V HA -0.279 4.005 4.120 0.273 0.000 0.246 142 V C 2.586 178.605 176.094 -0.125 0.000 1.047 142 V CA 1.928 63.993 62.300 -0.391 0.000 1.035 142 V CB -0.711 30.613 31.823 -0.832 0.000 0.658 142 V HN 0.628 nan 8.190 nan 0.000 0.452 143 E N 0.662 120.881 120.200 0.032 0.000 2.051 143 E HA -0.319 4.195 4.350 0.273 0.000 0.192 143 E C 2.292 178.874 176.600 -0.030 0.000 0.991 143 E CA 1.898 58.341 56.400 0.071 0.000 0.799 143 E CB -0.146 29.622 29.700 0.112 0.000 0.748 143 E HN 0.583 nan 8.360 nan 0.000 0.449 144 K N 0.404 120.770 120.400 -0.057 0.000 2.020 144 K HA -0.189 4.295 4.320 0.273 0.000 0.212 144 K C 2.269 178.781 176.600 -0.145 0.000 1.050 144 K CA 1.753 57.995 56.287 -0.075 0.000 0.929 144 K CB -0.214 32.252 32.500 -0.055 0.000 0.714 144 K HN 0.185 nan 8.250 nan 0.000 0.443 145 L N 0.460 121.511 121.223 -0.287 0.000 2.093 145 L HA -0.154 4.350 4.340 0.273 0.000 0.208 145 L C 2.720 179.154 176.870 -0.726 0.000 1.085 145 L CA 1.266 55.773 54.840 -0.556 0.000 0.755 145 L CB -0.547 40.883 42.059 -1.047 0.000 0.904 145 L HN 0.327 nan 8.230 nan 0.000 0.435 146 S N 0.054 115.408 115.700 -0.576 0.000 2.359 146 S HA -0.215 4.419 4.470 0.273 0.000 0.224 146 S C 2.035 176.638 174.600 0.004 0.000 1.035 146 S CA 1.494 59.636 58.200 -0.097 0.000 1.018 146 S CB -0.004 63.275 63.200 0.131 0.000 0.876 146 S HN 0.334 nan 8.310 nan 0.000 0.448 147 K N 0.396 120.777 120.400 -0.032 0.000 2.002 147 K HA -0.095 4.389 4.320 0.273 0.000 0.209 147 K C 2.632 179.211 176.600 -0.035 0.000 1.048 147 K CA 1.593 57.873 56.287 -0.013 0.000 0.930 147 K CB -0.310 32.177 32.500 -0.021 0.000 0.714 147 K HN 0.463 nan 8.250 nan 0.000 0.438 148 Q N -0.446 119.309 119.800 -0.075 0.000 2.077 148 Q HA -0.188 4.316 4.340 0.273 0.000 0.206 148 Q C 1.506 177.374 176.000 -0.221 0.000 0.989 148 Q CA 1.797 57.505 55.803 -0.157 0.000 0.853 148 Q CB -0.035 28.588 28.738 -0.192 0.000 0.907 148 Q HN 0.401 nan 8.270 nan 0.000 0.418 149 Y N -0.823 119.431 120.300 -0.076 0.000 2.462 149 Y HA 0.081 4.795 4.550 0.274 0.000 0.261 149 Y C 0.523 176.468 175.900 0.076 0.000 1.146 149 Y CA 0.158 58.272 58.100 0.024 0.000 1.283 149 Y CB 0.419 38.943 38.460 0.107 0.000 1.090 149 Y HN 0.144 nan 8.280 nan 0.000 0.526 150 N N 0.703 119.507 118.700 0.174 0.000 2.754 150 N HA -0.174 4.730 4.740 0.273 0.000 0.248 150 N C -1.465 174.172 175.510 0.210 0.000 1.093 150 N CA 0.388 53.528 53.050 0.150 0.000 0.699 150 N CB -1.253 37.291 38.487 0.095 0.000 1.016 150 N HN 0.110 nan 8.380 nan 0.000 0.552 151 I N 0.562 121.319 120.570 0.312 0.000 2.406 151 I HA 0.251 4.585 4.170 0.273 0.000 0.290 151 I C 0.780 177.118 176.117 0.368 0.000 0.999 151 I CA -0.627 60.877 61.300 0.341 0.000 1.124 151 I CB 1.605 39.858 38.000 0.421 0.000 1.289 151 I HN 0.038 nan 8.210 nan 0.000 0.441 152 K N 5.257 125.839 120.400 0.304 0.000 2.202 152 K HA 0.494 4.978 4.320 0.273 0.000 0.264 152 K C -0.607 176.184 176.600 0.318 0.000 1.010 152 K CA -0.477 55.981 56.287 0.286 0.000 0.940 152 K CB 1.406 34.054 32.500 0.246 0.000 0.983 152 K HN 0.343 nan 8.250 nan 0.000 0.475 153 I N 1.650 122.381 120.570 0.269 0.000 2.410 153 I HA 0.086 4.420 4.170 0.273 0.000 0.286 153 I C -0.426 175.803 176.117 0.186 0.000 1.009 153 I CA -0.150 61.310 61.300 0.266 0.000 1.111 153 I CB 1.484 39.667 38.000 0.306 0.000 1.262 153 I HN 0.486 nan 8.210 nan 0.000 0.443 154 S N 6.730 122.521 115.700 0.151 0.000 2.667 154 S HA 0.482 5.116 4.470 0.273 0.000 0.304 154 S C -0.641 173.998 174.600 0.064 0.000 1.135 154 S CA -0.432 57.787 58.200 0.031 0.000 1.125 154 S CB 0.641 63.757 63.200 -0.140 0.000 0.996 154 S HN 0.281 nan 8.310 nan 0.000 0.474 155 V N 7.057 126.992 119.914 0.036 0.000 2.405 155 V HA 0.236 4.520 4.120 0.273 0.000 0.264 155 V C 0.785 176.880 176.094 0.002 0.000 1.048 155 V CA -0.563 61.736 62.300 -0.002 0.000 0.966 155 V CB 0.294 32.015 31.823 -0.171 0.000 1.015 155 V HN 0.847 nan 8.190 nan 0.000 0.477 156 H N 6.966 126.019 119.070 -0.028 0.000 2.683 156 H HA 0.216 4.937 4.556 0.274 0.000 0.339 156 H C -0.139 175.242 175.328 0.088 0.000 1.081 156 H CA -0.546 55.472 56.048 -0.051 0.000 1.432 156 H CB 0.996 30.723 29.762 -0.059 0.000 1.462 156 H HN 0.803 nan 8.280 nan 0.000 0.557 157 N N 4.511 122.917 118.700 -0.490 0.000 2.456 157 N HA 0.108 5.012 4.740 0.273 0.000 0.288 157 N C -0.597 174.657 175.510 -0.427 0.000 1.059 157 N CA -0.561 52.317 53.050 -0.286 0.000 0.946 157 N CB 2.025 40.385 38.487 -0.213 0.000 1.150 157 N HN 0.748 nan 8.380 nan 0.000 0.479 158 H N -1.110 117.846 119.070 -0.191 0.000 2.949 158 H HA 0.572 5.293 4.556 0.275 0.000 0.356 158 H C -3.141 172.124 175.328 -0.105 0.000 1.212 158 H CA -1.889 54.001 56.048 -0.264 0.000 1.136 158 H CB 0.687 30.292 29.762 -0.261 0.000 1.869 158 H HN 0.218 nan 8.280 nan 0.000 0.556 159 P HA -0.014 nan 4.420 nan 0.000 0.269 159 P C -0.155 177.022 177.300 -0.205 0.000 1.211 159 P CA 0.112 63.149 63.100 -0.104 0.000 0.781 159 P CB 0.590 32.240 31.700 -0.083 0.000 0.877 160 Q N 1.772 121.382 119.800 -0.317 0.000 2.395 160 Q HA 0.167 4.671 4.340 0.273 0.000 0.271 160 Q C -1.743 174.121 176.000 -0.227 0.000 1.026 160 Q CA -1.201 54.350 55.803 -0.419 0.000 0.900 160 Q CB -0.624 27.691 28.738 -0.704 0.000 1.266 160 Q HN 0.383 nan 8.270 nan 0.000 0.430 161 P HA 0.126 nan 4.420 nan 0.000 0.286 161 P C -1.191 176.026 177.300 -0.138 0.000 1.269 161 P CA -0.193 62.808 63.100 -0.166 0.000 0.787 161 P CB 1.169 32.812 31.700 -0.094 0.000 0.920 162 S N 0.844 116.458 115.700 -0.144 0.000 2.643 162 S HA 0.295 4.929 4.470 0.273 0.000 0.266 162 S C -0.175 174.403 174.600 -0.036 0.000 1.130 162 S CA -0.703 57.404 58.200 -0.156 0.000 0.817 162 S CB 0.943 63.813 63.200 -0.551 0.000 1.107 162 S HN 0.243 nan 8.310 nan 0.000 0.471 163 D N -0.224 120.052 120.400 -0.206 0.000 2.301 163 D HA 0.138 4.942 4.640 0.273 0.000 0.206 163 D C 0.095 176.093 176.300 -0.504 0.000 0.979 163 D CA 1.208 54.947 54.000 -0.434 0.000 0.874 163 D CB -0.050 40.261 40.800 -0.815 0.000 0.968 163 D HN 0.618 nan 8.370 nan 0.000 0.510 164 Y N 0.648 121.006 120.300 0.096 0.000 2.720 164 Y HA 0.131 4.845 4.550 0.273 0.000 0.277 164 Y C 1.501 177.429 175.900 0.046 0.000 1.144 164 Y CA -1.236 56.891 58.100 0.045 0.000 1.221 164 Y CB -0.756 37.760 38.460 0.094 0.000 1.163 164 Y HN 0.127 nan 8.280 nan 0.000 0.537 165 W N 2.032 123.355 121.300 0.038 0.000 2.525 165 W HA 0.066 4.889 4.660 0.272 0.000 0.259 165 W C -0.179 176.468 176.519 0.213 0.000 1.253 165 W CA 0.374 57.749 57.345 0.050 0.000 1.262 165 W CB -0.306 29.123 29.460 -0.052 0.000 1.122 165 W HN 0.139 nan 8.180 nan 0.000 0.607 166 K N -0.523 119.604 120.400 -0.456 0.000 2.435 166 K HA 0.437 4.921 4.320 0.273 0.000 0.251 166 K C -2.471 173.958 176.600 -0.285 0.000 0.954 166 K CA -1.815 54.200 56.287 -0.454 0.000 0.820 166 K CB 2.112 34.025 32.500 -0.978 0.000 1.292 166 K HN -0.466 nan 8.250 nan 0.000 0.436 167 P HA -0.263 nan 4.420 nan 0.000 0.215 167 P C 0.969 178.156 177.300 -0.188 0.000 1.153 167 P CA 1.505 64.477 63.100 -0.215 0.000 0.853 167 P CB 0.052 31.526 31.700 -0.376 0.000 0.788 168 E N -0.535 119.519 120.200 -0.244 0.000 2.267 168 E HA -0.221 4.293 4.350 0.273 0.000 0.197 168 E C 1.323 177.826 176.600 -0.162 0.000 0.998 168 E CA 1.159 57.443 56.400 -0.194 0.000 0.830 168 E CB -0.789 28.793 29.700 -0.197 0.000 0.751 168 E HN 0.154 nan 8.360 nan 0.000 0.491 169 N N 0.449 119.037 118.700 -0.188 0.000 2.300 169 N HA -0.056 4.848 4.740 0.273 0.000 0.179 169 N C 1.594 177.130 175.510 0.043 0.000 1.016 169 N CA 0.604 53.589 53.050 -0.108 0.000 0.876 169 N CB -0.212 38.160 38.487 -0.192 0.000 0.979 169 N HN 0.185 nan 8.380 nan 0.000 0.432 170 L N 1.074 122.343 121.223 0.077 0.000 2.005 170 L HA 0.037 4.541 4.340 0.273 0.000 0.207 170 L C 1.831 178.649 176.870 -0.087 0.000 1.072 170 L CA 1.398 56.283 54.840 0.075 0.000 0.744 170 L CB -0.837 41.239 42.059 0.028 0.000 0.895 170 L HN 0.103 nan 8.230 nan 0.000 0.433 171 L N -0.626 120.536 121.223 -0.101 0.000 2.079 171 L HA -0.271 4.233 4.340 0.273 0.000 0.210 171 L C 2.600 179.390 176.870 -0.132 0.000 1.081 171 L CA 1.499 56.263 54.840 -0.128 0.000 0.752 171 L CB -0.650 41.339 42.059 -0.116 0.000 0.896 171 L HN 0.310 nan 8.230 nan 0.000 0.433 172 K N -0.088 120.249 120.400 -0.105 0.000 2.103 172 K HA -0.182 4.302 4.320 0.273 0.000 0.207 172 K C 2.159 178.686 176.600 -0.123 0.000 1.048 172 K CA 1.494 57.726 56.287 -0.092 0.000 0.930 172 K CB -0.172 32.292 32.500 -0.061 0.000 0.716 172 K HN 0.326 nan 8.250 nan 0.000 0.444 173 A N 1.074 123.795 122.820 -0.164 0.000 1.930 173 A HA -0.030 4.454 4.320 0.273 0.000 0.215 173 A C 1.963 179.163 177.584 -0.641 0.000 1.176 173 A CA 1.106 52.932 52.037 -0.351 0.000 0.632 173 A CB -0.283 18.536 19.000 -0.302 0.000 0.819 173 A HN 0.458 nan 8.150 nan 0.000 0.445 174 I N -4.444 115.796 120.570 -0.549 0.000 4.288 174 I HA 0.291 4.625 4.170 0.273 0.000 0.331 174 I C 0.731 176.674 176.117 -0.290 0.000 1.322 174 I CA -0.020 60.948 61.300 -0.554 0.000 1.149 174 I CB 0.259 37.878 38.000 -0.635 0.000 1.112 174 I HN 0.054 nan 8.210 nan 0.000 0.403 175 S N 1.675 117.248 115.700 -0.212 0.000 2.552 175 S HA 0.356 4.990 4.470 0.273 0.000 0.289 175 S C 1.413 175.944 174.600 -0.115 0.000 1.304 175 S CA 1.134 59.252 58.200 -0.137 0.000 1.063 175 S CB 0.092 63.226 63.200 -0.110 0.000 0.848 175 S HN 1.013 nan 8.310 nan 0.000 0.499 176 G N 4.760 113.508 108.800 -0.087 0.000 2.253 176 G HA2 -0.238 3.886 3.960 0.273 0.000 0.251 176 G HA3 -0.238 3.886 3.960 0.273 0.000 0.251 176 G C 0.334 175.198 174.900 -0.061 0.000 0.998 176 G CA 0.376 45.437 45.100 -0.065 0.000 0.621 176 G HN 0.770 nan 8.290 nan 0.000 0.524 177 R N 0.566 121.016 120.500 -0.083 0.000 2.531 177 R HA 0.578 5.083 4.340 0.273 0.000 0.260 177 R C 1.029 177.305 176.300 -0.040 0.000 1.144 177 R CA 0.155 56.218 56.100 -0.061 0.000 1.171 177 R CB 0.154 30.399 30.300 -0.092 0.000 1.199 177 R HN 0.266 nan 8.270 nan 0.000 0.594 178 S N 0.840 116.533 115.700 -0.012 0.000 2.599 178 S HA -0.107 4.527 4.470 0.273 0.000 0.303 178 S C 1.176 175.779 174.600 0.004 0.000 1.267 178 S CA -0.111 58.093 58.200 0.006 0.000 1.055 178 S CB 0.465 63.683 63.200 0.030 0.000 0.790 178 S HN 0.406 nan 8.310 nan 0.000 0.500 179 Q N 3.077 122.882 119.800 0.008 0.000 2.439 179 Q HA -0.049 4.455 4.340 0.273 0.000 0.211 179 Q C 1.809 177.828 176.000 0.033 0.000 0.978 179 Q CA 0.879 56.689 55.803 0.012 0.000 0.897 179 Q CB -0.360 28.386 28.738 0.013 0.000 0.956 179 Q HN 0.698 nan 8.270 nan 0.000 0.483 180 S N 0.115 115.847 115.700 0.053 0.000 2.607 180 S HA 0.032 4.666 4.470 0.273 0.000 0.224 180 S C 0.341 175.006 174.600 0.108 0.000 0.969 180 S CA 0.070 58.324 58.200 0.089 0.000 0.927 180 S CB 0.142 63.408 63.200 0.111 0.000 0.772 180 S HN 0.104 nan 8.310 nan 0.000 0.533 181 L N 1.168 122.436 121.223 0.074 0.000 2.307 181 L HA 0.762 5.266 4.340 0.273 0.000 0.284 181 L C 0.610 177.487 176.870 0.011 0.000 1.023 181 L CA 0.109 54.992 54.840 0.071 0.000 0.810 181 L CB 1.124 43.200 42.059 0.030 0.000 1.231 181 L HN 0.154 nan 8.230 nan 0.000 0.423 182 G N 0.556 109.366 108.800 0.016 0.000 2.570 182 G HA2 0.420 4.544 3.960 0.273 0.000 0.310 182 G HA3 0.420 4.544 3.960 0.273 0.000 0.310 182 G C -1.589 173.299 174.900 -0.021 0.000 1.266 182 G CA -0.365 44.725 45.100 -0.017 0.000 0.825 182 G HN 0.471 nan 8.290 nan 0.000 0.483 183 S N -1.522 114.166 115.700 -0.020 0.000 2.541 183 S HA 0.427 5.061 4.470 0.273 0.000 0.283 183 S C 0.004 174.558 174.600 -0.076 0.000 1.196 183 S CA -0.360 57.829 58.200 -0.018 0.000 1.062 183 S CB 0.775 64.011 63.200 0.060 0.000 1.009 183 S HN 1.339 nan 8.310 nan 0.000 0.502 184 C N 5.653 124.893 119.300 -0.100 0.000 2.135 184 C HA 0.571 5.195 4.460 0.273 0.000 0.345 184 C C 0.366 175.220 174.990 -0.227 0.000 1.067 184 C CA -0.634 58.280 59.018 -0.173 0.000 1.517 184 C CB -1.853 25.792 27.740 -0.158 0.000 1.923 184 C HN 0.815 nan 8.230 nan 0.000 0.466 185 S N 4.810 120.362 115.700 -0.246 0.000 2.414 185 S HA 0.092 4.726 4.470 0.273 0.000 0.290 185 S C 0.004 174.303 174.600 -0.503 0.000 1.160 185 S CA 0.206 58.160 58.200 -0.410 0.000 1.069 185 S CB -0.043 63.074 63.200 -0.139 0.000 1.012 185 S HN 0.854 nan 8.310 nan 0.000 0.510 186 D N 3.706 123.647 120.400 -0.765 0.000 2.441 186 D HA 0.122 4.926 4.640 0.273 0.000 0.221 186 D C 1.322 177.189 176.300 -0.722 0.000 1.156 186 D CA -0.416 53.263 54.000 -0.536 0.000 0.896 186 D CB 0.964 41.547 40.800 -0.361 0.000 1.028 186 D HN 0.361 nan 8.370 nan 0.000 0.509 187 V N 2.593 122.256 119.914 -0.420 0.000 2.667 187 V HA 0.047 4.331 4.120 0.273 0.000 0.252 187 V C 2.065 178.079 176.094 -0.133 0.000 1.065 187 V CA 1.577 63.764 62.300 -0.190 0.000 1.083 187 V CB -0.755 30.986 31.823 -0.136 0.000 0.692 187 V HN 0.445 nan 8.190 nan 0.000 0.468 188 G N -0.304 108.349 108.800 -0.244 0.000 2.414 188 G HA2 -0.208 3.916 3.960 0.273 0.000 0.215 188 G HA3 -0.208 3.916 3.960 0.273 0.000 0.215 188 G C 1.427 176.288 174.900 -0.065 0.000 1.188 188 G CA 1.042 46.029 45.100 -0.188 0.000 0.783 188 G HN 0.609 nan 8.290 nan 0.000 0.537 189 H N -0.500 118.517 119.070 -0.089 0.000 2.421 189 H HA -0.048 4.672 4.556 0.273 0.000 0.298 189 H C 2.356 177.717 175.328 0.055 0.000 1.087 189 H CA 0.832 56.851 56.048 -0.047 0.000 1.330 189 H CB -0.222 29.475 29.762 -0.109 0.000 1.388 189 H HN 0.457 nan 8.280 nan 0.000 0.526 190 W N 1.264 122.636 121.300 0.120 0.000 2.381 190 W HA -0.092 4.734 4.660 0.277 0.000 0.301 190 W C 2.655 179.215 176.519 0.069 0.000 1.205 190 W CA 0.785 58.181 57.345 0.084 0.000 1.285 190 W CB -0.806 28.667 29.460 0.022 0.000 1.133 190 W HN 0.140 nan 8.180 nan 0.000 0.521 191 R N 1.010 121.665 120.500 0.258 0.000 2.092 191 R HA -0.091 4.413 4.340 0.273 0.000 0.231 191 R C 2.163 178.535 176.300 0.119 0.000 1.119 191 R CA 1.369 57.555 56.100 0.142 0.000 0.970 191 R CB -0.638 29.703 30.300 0.069 0.000 0.864 191 R HN 0.056 nan 8.270 nan 0.000 0.440 192 R N 0.139 120.718 120.500 0.131 0.000 2.241 192 R HA -0.039 4.465 4.340 0.273 0.000 0.224 192 R C 1.013 177.371 176.300 0.097 0.000 1.101 192 R CA 1.011 57.173 56.100 0.104 0.000 0.995 192 R CB -0.010 30.369 30.300 0.133 0.000 0.870 192 R HN 0.174 nan 8.270 nan 0.000 0.463 193 E N -0.375 119.918 120.200 0.154 0.000 2.465 193 E HA 0.062 4.576 4.350 0.273 0.000 0.191 193 E C 0.848 177.539 176.600 0.151 0.000 1.053 193 E CA 0.389 56.883 56.400 0.156 0.000 0.869 193 E CB 0.860 30.760 29.700 0.332 0.000 0.977 193 E HN 0.488 nan 8.360 nan 0.000 0.483 194 G N 1.316 110.185 108.800 0.116 0.000 2.136 194 G HA2 -0.279 3.845 3.960 0.273 0.000 0.242 194 G HA3 -0.279 3.845 3.960 0.273 0.000 0.242 194 G C 0.245 175.198 174.900 0.088 0.000 0.989 194 G CA 0.281 45.432 45.100 0.084 0.000 0.682 194 G HN 0.214 nan 8.290 nan 0.000 0.522 195 L N 0.088 121.380 121.223 0.115 0.000 2.379 195 L HA 0.439 4.943 4.340 0.273 0.000 0.269 195 L C 0.664 177.553 176.870 0.032 0.000 1.084 195 L CA -1.171 53.706 54.840 0.061 0.000 0.802 195 L CB 1.020 43.107 42.059 0.046 0.000 1.175 195 L HN 0.143 nan 8.230 nan 0.000 0.448 196 N N 2.347 121.033 118.700 -0.023 0.000 2.402 196 N HA -0.036 4.868 4.740 0.273 0.000 0.252 196 N C 0.909 176.389 175.510 -0.050 0.000 1.118 196 N CA -0.218 52.815 53.050 -0.028 0.000 0.945 196 N CB 0.999 39.459 38.487 -0.045 0.000 1.147 196 N HN 0.588 nan 8.380 nan 0.000 0.495 197 Q N 4.868 124.681 119.800 0.021 0.000 2.170 197 Q HA -0.130 4.374 4.340 0.273 0.000 0.203 197 Q C 1.313 177.327 176.000 0.024 0.000 0.976 197 Q CA 1.323 57.179 55.803 0.088 0.000 0.858 197 Q CB -0.332 28.525 28.738 0.198 0.000 0.907 197 Q HN 0.765 nan 8.270 nan 0.000 0.433 198 I N 1.561 122.131 120.570 -0.001 0.000 2.252 198 I HA -0.218 4.116 4.170 0.273 0.000 0.245 198 I C 2.073 178.150 176.117 -0.067 0.000 1.102 198 I CA 1.704 62.999 61.300 -0.008 0.000 1.385 198 I CB -0.310 37.693 38.000 0.004 0.000 1.064 198 I HN 0.198 nan 8.210 nan 0.000 0.414 199 D N 0.185 120.525 120.400 -0.099 0.000 2.178 199 D HA -0.162 4.642 4.640 0.273 0.000 0.202 199 D C 2.215 178.362 176.300 -0.255 0.000 0.974 199 D CA 1.031 54.945 54.000 -0.143 0.000 0.841 199 D CB 0.095 40.818 40.800 -0.128 0.000 0.953 199 D HN 0.318 nan 8.370 nan 0.000 0.478 200 C N -0.173 118.889 119.300 -0.396 0.000 2.429 200 C HA -0.070 4.554 4.460 0.273 0.000 0.277 200 C C 2.704 177.333 174.990 -0.602 0.000 1.262 200 C CA 0.278 58.824 59.018 -0.788 0.000 1.733 200 C CB -1.144 25.647 27.740 -1.581 0.000 2.010 200 C HN 0.444 nan 8.230 nan 0.000 0.483 201 L N 0.664 121.704 121.223 -0.304 0.000 2.012 201 L HA -0.206 4.298 4.340 0.273 0.000 0.210 201 L C 2.707 179.511 176.870 -0.111 0.000 1.073 201 L CA 1.639 56.414 54.840 -0.109 0.000 0.748 201 L CB -0.771 41.282 42.059 -0.010 0.000 0.891 201 L HN 0.387 nan 8.230 nan 0.000 0.431 202 K N 0.132 120.465 120.400 -0.111 0.000 2.009 202 K HA -0.255 4.229 4.320 0.273 0.000 0.210 202 K C 2.163 178.702 176.600 -0.102 0.000 1.049 202 K CA 1.808 58.046 56.287 -0.082 0.000 0.929 202 K CB -0.088 32.367 32.500 -0.075 0.000 0.714 202 K HN 0.360 nan 8.250 nan 0.000 0.440 203 Q N 0.003 119.708 119.800 -0.158 0.000 2.234 203 Q HA -0.111 4.393 4.340 0.273 0.000 0.206 203 Q C 1.550 177.470 176.000 -0.134 0.000 0.980 203 Q CA 1.023 56.731 55.803 -0.159 0.000 0.869 203 Q CB 0.055 28.659 28.738 -0.224 0.000 0.912 203 Q HN 0.333 nan 8.270 nan 0.000 0.436 204 L N 1.642 122.786 121.223 -0.133 0.000 2.685 204 L HA 0.100 4.604 4.340 0.273 0.000 0.233 204 L C 0.130 176.979 176.870 -0.035 0.000 1.173 204 L CA -0.365 54.428 54.840 -0.078 0.000 0.961 204 L CB -0.091 41.939 42.059 -0.048 0.000 1.217 204 L HN 0.109 nan 8.230 nan 0.000 0.478 205 K N 0.057 120.440 120.400 -0.030 0.000 2.489 205 K HA 0.167 4.651 4.320 0.273 0.000 0.278 205 K C 1.080 177.690 176.600 0.016 0.000 1.000 205 K CA 0.580 56.872 56.287 0.009 0.000 1.012 205 K CB 0.195 32.701 32.500 0.009 0.000 0.903 205 K HN 0.136 nan 8.250 nan 0.000 0.485 206 G N 2.398 111.228 108.800 0.049 0.000 2.189 206 G HA2 -0.277 3.847 3.960 0.273 0.000 0.267 206 G HA3 -0.277 3.847 3.960 0.273 0.000 0.267 206 G C 0.474 175.391 174.900 0.029 0.000 0.975 206 G CA 0.217 45.342 45.100 0.041 0.000 0.644 206 G HN 0.633 nan 8.290 nan 0.000 0.537 207 R N -0.542 119.973 120.500 0.025 0.000 2.616 207 R HA 0.367 4.871 4.340 0.273 0.000 0.427 207 R C 0.279 176.590 176.300 0.019 0.000 1.030 207 R CA -0.161 55.943 56.100 0.006 0.000 1.133 207 R CB 0.225 30.508 30.300 -0.030 0.000 1.444 207 R HN 0.454 nan 8.270 nan 0.000 0.578 208 I N 1.565 122.170 120.570 0.058 0.000 2.312 208 I HA 0.161 4.495 4.170 0.273 0.000 0.290 208 I C 1.294 177.498 176.117 0.145 0.000 1.008 208 I CA -0.354 60.969 61.300 0.039 0.000 1.226 208 I CB 1.239 39.179 38.000 -0.100 0.000 1.371 208 I HN -0.166 nan 8.210 nan 0.000 0.468 209 I N 3.389 123.977 120.570 0.030 0.000 2.339 209 I HA -0.003 4.331 4.170 0.273 0.000 0.245 209 I C 1.164 177.228 176.117 -0.089 0.000 1.096 209 I CA 1.132 62.419 61.300 -0.022 0.000 1.408 209 I CB -0.771 37.155 38.000 -0.124 0.000 1.092 209 I HN 0.678 nan 8.210 nan 0.000 0.423 210 S N -0.322 115.241 115.700 -0.228 0.000 2.688 210 S HA 0.752 5.386 4.470 0.273 0.000 0.275 210 S C -0.989 173.436 174.600 -0.293 0.000 1.175 210 S CA -0.818 57.208 58.200 -0.290 0.000 0.818 210 S CB 2.277 65.077 63.200 -0.666 0.000 1.157 210 S HN -0.036 nan 8.310 nan 0.000 0.482 211 L N 0.699 121.768 121.223 -0.258 0.000 2.333 211 L HA 0.537 5.041 4.340 0.273 0.000 0.263 211 L C -0.514 176.461 176.870 0.175 0.000 1.014 211 L CA -0.481 54.266 54.840 -0.154 0.000 0.820 211 L CB 1.745 43.618 42.059 -0.309 0.000 1.352 211 L HN 0.851 nan 8.230 nan 0.000 0.421 212 H N 1.346 120.418 119.070 0.004 0.000 2.643 212 H HA 0.280 5.002 4.556 0.277 0.000 0.259 212 H C -1.120 174.256 175.328 0.081 0.000 1.298 212 H CA -0.546 55.547 56.048 0.075 0.000 1.301 212 H CB 0.656 30.456 29.762 0.064 0.000 1.422 212 H HN 0.288 nan 8.280 nan 0.000 0.521 213 F N 4.392 124.368 119.950 0.044 0.000 2.412 213 F HA 0.216 4.906 4.527 0.271 0.000 0.348 213 F C 0.306 176.027 175.800 -0.131 0.000 1.102 213 F CA -0.169 57.751 58.000 -0.134 0.000 1.196 213 F CB 0.456 39.343 39.000 -0.187 0.000 1.144 213 F HN 0.469 nan 8.300 nan 0.000 0.541 214 K N 2.292 122.331 120.400 -0.602 0.000 2.617 214 K HA 0.512 4.996 4.320 0.273 0.000 0.293 214 K C -2.226 174.020 176.600 -0.591 0.000 1.034 214 K CA -1.130 54.958 56.287 -0.331 0.000 0.884 214 K CB 1.815 34.273 32.500 -0.070 0.000 1.541 214 K HN 0.377 nan 8.250 nan 0.000 0.409 215 D N 0.719 120.991 120.400 -0.213 0.000 2.601 215 D HA 0.636 5.440 4.640 0.273 0.000 0.230 215 D C -1.012 175.234 176.300 -0.089 0.000 1.106 215 D CA -0.688 53.210 54.000 -0.170 0.000 0.873 215 D CB 1.810 42.575 40.800 -0.059 0.000 1.515 215 D HN 0.655 nan 8.370 nan 0.000 0.468 216 I N -1.339 119.158 120.570 -0.121 0.000 2.969 216 I HA 0.863 5.197 4.170 0.273 0.000 0.307 216 I C -0.615 175.399 176.117 -0.172 0.000 1.149 216 I CA -1.164 60.047 61.300 -0.147 0.000 1.008 216 I CB 1.907 39.828 38.000 -0.133 0.000 1.232 216 I HN 0.406 nan 8.210 nan 0.000 0.435 217 A N 4.207 126.862 122.820 -0.275 0.000 2.366 217 A HA 0.658 5.142 4.320 0.273 0.000 0.249 217 A C -2.401 175.069 177.584 -0.189 0.000 1.084 217 A CA -1.258 50.610 52.037 -0.283 0.000 0.794 217 A CB -0.702 17.990 19.000 -0.513 0.000 1.034 217 A HN 0.650 nan 8.150 nan 0.000 0.491 218 P HA 0.110 nan 4.420 nan 0.000 0.268 218 P C -0.662 176.581 177.300 -0.095 0.000 1.208 218 P CA -0.151 62.893 63.100 -0.093 0.000 0.777 218 P CB 0.339 31.998 31.700 -0.067 0.000 0.875 219 K N 2.650 123.013 120.400 -0.062 0.000 2.297 219 K HA 0.158 4.642 4.320 0.273 0.000 0.286 219 K C -0.144 176.434 176.600 -0.036 0.000 1.053 219 K CA 0.113 56.372 56.287 -0.048 0.000 0.940 219 K CB 0.200 32.684 32.500 -0.027 0.000 1.019 219 K HN 0.213 nan 8.250 nan 0.000 0.475 220 K N 3.608 123.989 120.400 -0.032 0.000 2.183 220 K HA 0.300 4.784 4.320 0.273 0.000 0.274 220 K C 0.655 177.250 176.600 -0.008 0.000 1.009 220 K CA -0.208 56.068 56.287 -0.018 0.000 0.888 220 K CB 1.634 34.126 32.500 -0.014 0.000 1.078 220 K HN 0.740 nan 8.250 nan 0.000 0.459 221 A N 2.927 125.743 122.820 -0.006 0.000 1.917 221 A HA -0.155 4.329 4.320 0.273 0.000 0.219 221 A C 1.796 179.381 177.584 0.001 0.000 1.182 221 A CA 2.229 54.264 52.037 -0.003 0.000 0.633 221 A CB -0.701 18.297 19.000 -0.003 0.000 0.819 221 A HN 0.886 nan 8.150 nan 0.000 0.448 222 G N -1.174 107.629 108.800 0.004 0.000 3.141 222 G HA2 0.347 4.471 3.960 0.273 0.000 0.218 222 G HA3 0.347 4.471 3.960 0.273 0.000 0.218 222 G C 0.170 175.079 174.900 0.015 0.000 1.170 222 G CA -0.021 45.085 45.100 0.009 0.000 0.769 222 G HN 0.570 nan 8.290 nan 0.000 0.546 223 E N -0.224 119.986 120.200 0.016 0.000 2.210 223 E HA 0.251 4.766 4.350 0.273 0.000 0.266 223 E C 0.108 176.722 176.600 0.023 0.000 0.883 223 E CA -0.708 55.708 56.400 0.026 0.000 0.761 223 E CB 1.515 31.236 29.700 0.036 0.000 1.156 223 E HN -0.108 nan 8.360 nan 0.000 0.412 224 N N 1.360 120.079 118.700 0.031 0.000 2.166 224 N HA -0.097 4.807 4.740 0.273 0.000 0.186 224 N C -0.281 175.250 175.510 0.035 0.000 1.019 224 N CA 1.139 54.205 53.050 0.028 0.000 0.856 224 N CB 0.259 38.764 38.487 0.031 0.000 0.993 224 N HN 0.443 nan 8.380 nan 0.000 0.426 225 E N 0.805 121.037 120.200 0.054 0.000 2.191 225 E HA 0.137 4.651 4.350 0.273 0.000 0.274 225 E C -0.337 176.283 176.600 0.033 0.000 0.948 225 E CA -0.449 55.990 56.400 0.065 0.000 0.802 225 E CB 1.290 31.058 29.700 0.113 0.000 1.137 225 E HN 0.340 nan 8.360 nan 0.000 0.397 226 Q N 1.963 121.761 119.800 -0.002 0.000 2.340 226 Q HA 0.315 4.819 4.340 0.273 0.000 0.259 226 Q C -0.351 175.589 176.000 -0.100 0.000 0.964 226 Q CA -0.783 54.959 55.803 -0.101 0.000 0.900 226 Q CB 0.444 29.118 28.738 -0.107 0.000 1.228 226 Q HN 0.553 nan 8.270 nan 0.000 0.449 227 H N -0.079 118.932 119.070 -0.098 0.000 2.546 227 H HA 0.310 5.033 4.556 0.279 0.000 0.365 227 H C -0.766 174.400 175.328 -0.270 0.000 1.220 227 H CA -0.640 55.308 56.048 -0.166 0.000 1.386 227 H CB 0.531 30.165 29.762 -0.214 0.000 1.510 227 H HN 0.464 nan 8.280 nan 0.000 0.591 228 D N 0.273 120.605 120.400 -0.114 0.000 2.372 228 D HA 0.289 5.093 4.640 0.273 0.000 0.243 228 D C 0.194 176.354 176.300 -0.235 0.000 1.121 228 D CA -0.011 53.856 54.000 -0.221 0.000 0.898 228 D CB 1.222 41.794 40.800 -0.381 0.000 1.202 228 D HN 0.561 nan 8.370 nan 0.000 0.428 229 V N -1.505 118.362 119.914 -0.078 0.000 3.141 229 V HA 0.527 4.811 4.120 0.273 0.000 0.312 229 V C 0.322 176.597 176.094 0.302 0.000 1.157 229 V CA -1.235 61.094 62.300 0.047 0.000 1.041 229 V CB 1.134 32.944 31.823 -0.022 0.000 1.071 229 V HN 0.407 nan 8.190 nan 0.000 0.441 230 I N 2.107 122.842 120.570 0.274 0.000 2.826 230 I HA -0.014 4.320 4.170 0.273 0.000 0.295 230 I C 0.052 176.298 176.117 0.216 0.000 1.213 230 I CA 0.495 61.906 61.300 0.185 0.000 1.436 230 I CB 0.139 38.175 38.000 0.059 0.000 1.348 230 I HN 0.622 nan 8.210 nan 0.000 0.570 231 W N 6.138 127.445 121.300 0.012 0.000 2.223 231 W HA 0.311 5.139 4.660 0.280 0.000 0.334 231 W C 1.304 177.545 176.519 -0.464 0.000 1.334 231 W CA -0.002 57.305 57.345 -0.063 0.000 1.246 231 W CB -0.778 28.790 29.460 0.180 0.000 1.184 231 W HN 0.850 nan 8.180 nan 0.000 0.563 232 G N 0.941 109.518 108.800 -0.371 0.000 2.234 232 G HA2 -0.374 3.750 3.960 0.273 0.000 0.235 232 G HA3 -0.374 3.750 3.960 0.273 0.000 0.235 232 G C 0.941 175.640 174.900 -0.336 0.000 0.997 232 G CA 0.727 45.322 45.100 -0.842 0.000 0.623 232 G HN 0.747 nan 8.290 nan 0.000 0.514 233 T N -1.285 113.164 114.554 -0.175 0.000 3.037 233 T HA 0.540 5.054 4.350 0.273 0.000 0.251 233 T C 1.590 176.252 174.700 -0.064 0.000 1.079 233 T CA 1.321 63.369 62.100 -0.087 0.000 1.067 233 T CB 0.606 69.449 68.868 -0.042 0.000 0.948 233 T HN 1.300 nan 8.240 nan 0.000 0.496 234 G N 1.761 110.522 108.800 -0.065 0.000 2.574 234 G HA2 0.540 4.664 3.960 0.273 0.000 0.248 234 G HA3 0.540 4.664 3.960 0.273 0.000 0.248 234 G C 0.710 175.571 174.900 -0.066 0.000 1.422 234 G CA -0.304 44.752 45.100 -0.073 0.000 1.051 234 G HN 0.579 nan 8.290 nan 0.000 0.560 235 I N -2.272 118.255 120.570 -0.071 0.000 4.018 235 I HA 0.363 4.697 4.170 0.273 0.000 0.337 235 I C 1.225 177.313 176.117 -0.049 0.000 1.327 235 I CA 0.124 61.392 61.300 -0.052 0.000 1.100 235 I CB 0.132 38.102 38.000 -0.050 0.000 1.025 235 I HN 0.164 nan 8.210 nan 0.000 0.396 236 L N 1.580 122.758 121.223 -0.075 0.000 2.610 236 L HA 0.033 4.537 4.340 0.273 0.000 0.232 236 L C 0.336 177.170 176.870 -0.059 0.000 1.149 236 L CA 0.446 55.236 54.840 -0.084 0.000 0.872 236 L CB -0.850 41.112 42.059 -0.162 0.000 0.992 236 L HN 0.366 nan 8.230 nan 0.000 0.447 237 D N -0.166 120.219 120.400 -0.026 0.000 2.737 237 D HA -0.166 4.638 4.640 0.273 0.000 0.238 237 D C 1.097 177.422 176.300 0.043 0.000 1.157 237 D CA 0.335 54.347 54.000 0.021 0.000 0.694 237 D CB -0.724 40.090 40.800 0.023 0.000 1.021 237 D HN 0.010 nan 8.370 nan 0.000 0.420 238 V N 0.843 120.783 119.914 0.043 0.000 2.313 238 V HA -0.336 3.948 4.120 0.273 0.000 0.253 238 V C 2.669 178.890 176.094 0.210 0.000 1.070 238 V CA 2.603 64.967 62.300 0.106 0.000 1.057 238 V CB -0.435 31.515 31.823 0.212 0.000 0.653 238 V HN 0.494 nan 8.190 nan 0.000 0.450 239 K N 0.039 120.568 120.400 0.215 0.000 2.032 239 K HA -0.084 4.400 4.320 0.273 0.000 0.209 239 K C 1.332 177.999 176.600 0.113 0.000 1.048 239 K CA 1.245 57.620 56.287 0.146 0.000 0.927 239 K CB -0.580 32.000 32.500 0.133 0.000 0.712 239 K HN 0.561 nan 8.250 nan 0.000 0.441 243 K N 0.939 121.433 120.400 0.156 0.000 2.063 243 K HA -0.243 4.241 4.320 0.273 0.000 0.208 243 K C 1.715 178.400 176.600 0.142 0.000 1.048 243 K CA 2.116 58.490 56.287 0.145 0.000 0.928 243 K CB 0.064 32.620 32.500 0.094 0.000 0.713 243 K HN 0.142 nan 8.250 nan 0.000 0.442 244 E N 1.469 121.737 120.200 0.113 0.000 2.047 244 E HA -0.127 4.387 4.350 0.273 0.000 0.191 244 E C 1.813 178.487 176.600 0.124 0.000 0.987 244 E CA 1.205 57.660 56.400 0.091 0.000 0.799 244 E CB -0.270 29.463 29.700 0.054 0.000 0.752 244 E HN 0.217 nan 8.360 nan 0.000 0.449 245 L N 0.449 121.752 121.223 0.132 0.000 2.083 245 L HA -0.136 4.368 4.340 0.273 0.000 0.209 245 L C 2.715 179.854 176.870 0.447 0.000 1.083 245 L CA 1.529 56.475 54.840 0.177 0.000 0.752 245 L CB -0.480 41.542 42.059 -0.061 0.000 0.899 245 L HN 0.166 nan 8.230 nan 0.000 0.433 246 K N -0.207 120.501 120.400 0.514 0.000 2.002 246 K HA -0.219 4.265 4.320 0.273 0.000 0.209 246 K C 2.387 179.134 176.600 0.245 0.000 1.048 246 K CA 1.792 58.351 56.287 0.453 0.000 0.930 246 K CB -0.157 32.532 32.500 0.315 0.000 0.714 246 K HN 0.080 nan 8.250 nan 0.000 0.438 247 S N 0.586 116.393 115.700 0.178 0.000 2.400 247 S HA -0.152 4.482 4.470 0.273 0.000 0.232 247 S C 1.653 176.322 174.600 0.114 0.000 1.025 247 S CA 1.356 59.625 58.200 0.114 0.000 0.993 247 S CB -0.121 63.130 63.200 0.085 0.000 0.808 247 S HN 0.422 nan 8.310 nan 0.000 0.478 248 Q N 0.459 120.348 119.800 0.150 0.000 2.444 248 Q HA 0.170 4.674 4.340 0.273 0.000 0.206 248 Q C -0.165 175.937 176.000 0.171 0.000 0.948 248 Q CA 0.042 55.930 55.803 0.142 0.000 0.946 248 Q CB 0.019 28.850 28.738 0.154 0.000 1.027 248 Q HN 0.479 nan 8.270 nan 0.000 0.513 249 N N 0.371 119.194 118.700 0.204 0.000 2.735 249 N HA -0.217 4.687 4.740 0.273 0.000 0.248 249 N C -0.654 175.005 175.510 0.249 0.000 1.083 249 N CA 0.662 53.827 53.050 0.191 0.000 0.703 249 N CB -1.739 36.807 38.487 0.098 0.000 1.005 249 N HN 0.296 nan 8.380 nan 0.000 0.550 250 F N 1.541 121.641 119.950 0.249 0.000 2.563 250 F HA 0.150 4.841 4.527 0.273 0.000 0.363 250 F C 0.687 176.704 175.800 0.362 0.000 1.123 250 F CA 0.351 58.480 58.000 0.215 0.000 1.307 250 F CB 0.523 39.578 39.000 0.092 0.000 1.115 250 F HN -0.054 nan 8.300 nan 0.000 0.592 251 K N 4.567 124.407 120.400 -0.933 0.000 2.507 251 K HA 0.721 5.206 4.320 0.273 0.000 0.251 251 K C -0.364 175.553 176.600 -1.138 0.000 0.943 251 K CA -0.682 55.248 56.287 -0.596 0.000 0.794 251 K CB 1.863 34.223 32.500 -0.233 0.000 1.188 251 K HN 0.964 nan 8.250 nan 0.000 0.428 252 G N 0.365 108.784 108.800 -0.636 0.000 2.345 252 G HA2 0.129 4.253 3.960 0.273 0.000 0.285 252 G HA3 0.129 4.253 3.960 0.273 0.000 0.285 252 G C -1.770 173.174 174.900 0.072 0.000 1.297 252 G CA -0.853 44.074 45.100 -0.288 0.000 0.875 252 G HN 0.274 nan 8.290 nan 0.000 0.506 253 V N 0.645 120.618 119.914 0.099 0.000 2.432 253 V HA 0.550 4.834 4.120 0.273 0.000 0.275 253 V C -0.695 175.457 176.094 0.096 0.000 1.043 253 V CA -0.221 62.174 62.300 0.159 0.000 0.925 253 V CB 0.902 32.872 31.823 0.245 0.000 0.985 253 V HN 0.456 nan 8.190 nan 0.000 0.466 254 F N 2.738 122.711 119.950 0.039 0.000 2.313 254 F HA 0.380 5.070 4.527 0.272 0.000 0.369 254 F C 0.922 176.765 175.800 0.071 0.000 1.109 254 F CA -0.104 57.868 58.000 -0.047 0.000 1.132 254 F CB 1.189 40.016 39.000 -0.289 0.000 1.291 254 F HN 0.368 nan 8.300 nan 0.000 0.496 255 S N 4.493 120.359 115.700 0.277 0.000 2.489 255 S HA 0.436 5.070 4.470 0.273 0.000 0.277 255 S C 0.190 174.943 174.600 0.255 0.000 1.230 255 S CA -0.541 57.809 58.200 0.251 0.000 1.053 255 S CB 0.422 63.764 63.200 0.235 0.000 0.955 255 S HN 0.375 nan 8.310 nan 0.000 0.488 256 I N 3.374 124.092 120.570 0.247 0.000 2.406 256 I HA 0.123 4.457 4.170 0.273 0.000 0.293 256 I C 0.450 176.647 176.117 0.134 0.000 1.101 256 I CA 0.041 61.521 61.300 0.299 0.000 1.334 256 I CB 0.229 38.328 38.000 0.166 0.000 1.421 256 I HN 0.562 nan 8.210 nan 0.000 0.513 257 E N 7.172 127.459 120.200 0.145 0.000 2.101 257 E HA 0.182 4.696 4.350 0.273 0.000 0.260 257 E C -1.514 175.166 176.600 0.133 0.000 0.897 257 E CA -0.548 55.874 56.400 0.037 0.000 0.744 257 E CB 0.656 30.273 29.700 -0.138 0.000 1.140 257 E HN 0.427 nan 8.360 nan 0.000 0.419 258 Y N 3.756 124.019 120.300 -0.063 0.000 2.712 258 Y HA 0.293 5.002 4.550 0.264 0.000 0.328 258 Y C -0.673 175.026 175.900 -0.334 0.000 0.995 258 Y CA -0.713 57.323 58.100 -0.106 0.000 1.283 258 Y CB 0.994 39.383 38.460 -0.118 0.000 1.092 258 Y HN 0.535 nan 8.280 nan 0.000 0.519 259 E N 5.975 125.823 120.200 -0.587 0.000 2.232 259 E HA 0.104 4.618 4.350 0.273 0.000 0.296 259 E C -1.560 174.441 176.600 -0.997 0.000 1.372 259 E CA -0.114 55.717 56.400 -0.949 0.000 1.527 259 E CB 0.300 29.906 29.700 -0.157 0.000 1.424 259 E HN 0.516 nan 8.360 nan 0.000 0.485 260 Y N 0.059 119.519 120.300 -1.399 0.000 2.662 260 Y HA 0.113 4.837 4.550 0.290 0.000 0.334 260 Y C -0.345 175.224 175.900 -0.552 0.000 1.185 260 Y CA -1.359 56.197 58.100 -0.908 0.000 1.074 260 Y CB 1.010 39.029 38.460 -0.735 0.000 1.330 260 Y HN 0.130 nan 8.280 nan 0.000 0.458 261 N N 2.285 120.396 118.700 -0.982 0.000 2.708 261 N HA -0.257 4.647 4.740 0.273 0.000 0.251 261 N C 0.061 175.522 175.510 -0.082 0.000 1.017 261 N CA 1.443 54.210 53.050 -0.470 0.000 0.742 261 N CB -0.753 37.566 38.487 -0.280 0.000 0.943 261 N HN 0.774 nan 8.380 nan 0.000 0.539 262 W N -0.021 121.255 121.300 -0.040 0.000 2.313 262 W HA -0.180 4.623 4.660 0.237 0.000 0.293 262 W C 2.110 178.714 176.519 0.141 0.000 1.216 262 W CA 0.991 58.367 57.345 0.053 0.000 1.223 262 W CB -0.047 29.378 29.460 -0.057 0.000 1.138 262 W HN 0.283 nan 8.180 nan 0.000 0.535 263 E N -1.144 119.234 120.200 0.297 0.000 2.158 263 E HA -0.083 4.431 4.350 0.273 0.000 0.191 263 E C 0.505 177.286 176.600 0.302 0.000 0.982 263 E CA 0.872 57.448 56.400 0.293 0.000 0.823 263 E CB -0.270 29.513 29.700 0.138 0.000 0.766 263 E HN 0.112 nan 8.360 nan 0.000 0.468 264 N N 0.079 118.883 118.700 0.175 0.000 2.711 264 N HA 0.021 4.925 4.740 0.273 0.000 0.263 264 N C -0.174 175.380 175.510 0.074 0.000 1.667 264 N CA 0.067 53.173 53.050 0.094 0.000 0.785 264 N CB 0.590 39.104 38.487 0.046 0.000 1.231 264 N HN -0.109 nan 8.380 nan 0.000 0.503 265 S N -1.440 114.337 115.700 0.130 0.000 2.540 265 S HA 0.071 4.705 4.470 0.273 0.000 0.218 265 S C 1.624 176.219 174.600 -0.008 0.000 0.977 265 S CA 0.069 58.323 58.200 0.090 0.000 0.918 265 S CB 0.162 63.483 63.200 0.201 0.000 0.806 265 S HN 0.009 nan 8.310 nan 0.000 0.496 266 V N 3.135 123.061 119.914 0.020 0.000 2.287 266 V HA -0.060 4.224 4.120 0.273 0.000 0.248 266 V C -0.461 175.579 176.094 -0.090 0.000 1.053 266 V CA 1.972 64.255 62.300 -0.029 0.000 1.027 266 V CB -1.639 30.141 31.823 -0.072 0.000 0.646 266 V HN 0.385 nan 8.190 nan 0.000 0.447 267 P HA -0.115 nan 4.420 nan 0.000 0.215 267 P C 1.081 178.309 177.300 -0.120 0.000 1.153 267 P CA 1.519 64.573 63.100 -0.078 0.000 0.853 267 P CB -0.054 31.619 31.700 -0.045 0.000 0.788 268 D N -0.776 119.528 120.400 -0.160 0.000 2.097 268 D HA -0.110 4.694 4.640 0.273 0.000 0.195 268 D C 1.981 178.017 176.300 -0.440 0.000 0.989 268 D CA 0.996 54.847 54.000 -0.248 0.000 0.827 268 D CB -0.831 39.810 40.800 -0.266 0.000 0.966 268 D HN 0.164 nan 8.370 nan 0.000 0.456 269 I N 0.654 120.902 120.570 -0.537 0.000 2.286 269 I HA -0.259 4.075 4.170 0.273 0.000 0.248 269 I C 2.328 178.228 176.117 -0.361 0.000 1.115 269 I CA 0.965 61.937 61.300 -0.546 0.000 1.392 269 I CB -0.147 37.618 38.000 -0.391 0.000 1.065 269 I HN -0.016 nan 8.210 nan 0.000 0.418 270 K N 1.327 121.594 120.400 -0.223 0.000 2.103 270 K HA -0.212 4.272 4.320 0.273 0.000 0.207 270 K C 1.890 178.415 176.600 -0.124 0.000 1.048 270 K CA 1.578 57.781 56.287 -0.141 0.000 0.930 270 K CB -0.013 32.434 32.500 -0.090 0.000 0.716 270 K HN 0.335 nan 8.250 nan 0.000 0.444 271 E N -0.119 119.999 120.200 -0.136 0.000 2.208 271 E HA -0.136 4.378 4.350 0.273 0.000 0.193 271 E C 2.141 178.694 176.600 -0.078 0.000 0.988 271 E CA 0.901 57.258 56.400 -0.072 0.000 0.828 271 E CB -0.021 29.646 29.700 -0.055 0.000 0.763 271 E HN 0.406 nan 8.360 nan 0.000 0.478 272 C N 0.675 119.802 119.300 -0.288 0.000 2.436 272 C HA -0.132 4.492 4.460 0.273 0.000 0.277 272 C C 2.601 177.417 174.990 -0.290 0.000 1.241 272 C CA 0.451 59.150 59.018 -0.532 0.000 1.721 272 C CB -0.778 26.116 27.740 -1.410 0.000 2.043 272 C HN 0.396 nan 8.230 nan 0.000 0.472 273 I N 0.379 120.764 120.570 -0.309 0.000 2.208 273 I HA -0.293 4.041 4.170 0.273 0.000 0.245 273 I C 2.706 178.895 176.117 0.119 0.000 1.097 273 I CA 1.612 62.858 61.300 -0.089 0.000 1.363 273 I CB -0.542 37.398 38.000 -0.101 0.000 1.051 273 I HN 0.489 nan 8.210 nan 0.000 0.413 274 Q N -0.591 119.259 119.800 0.084 0.000 2.124 274 Q HA -0.263 4.241 4.340 0.273 0.000 0.202 274 Q C 2.153 178.272 176.000 0.199 0.000 0.977 274 Q CA 1.862 57.740 55.803 0.124 0.000 0.850 274 Q CB -0.258 28.532 28.738 0.087 0.000 0.901 274 Q HN 0.537 nan 8.270 nan 0.000 0.429 275 Y N -0.056 120.336 120.300 0.153 0.000 2.242 275 Y HA -0.238 4.475 4.550 0.273 0.000 0.291 275 Y C 1.846 177.919 175.900 0.289 0.000 1.137 275 Y CA 1.247 59.471 58.100 0.207 0.000 1.181 275 Y CB -0.205 38.400 38.460 0.242 0.000 0.989 275 Y HN 0.112 nan 8.280 nan 0.000 0.527 276 F N 0.908 121.017 119.950 0.265 0.000 2.146 276 F HA -0.221 4.472 4.527 0.276 0.000 0.298 276 F C 2.059 177.899 175.800 0.068 0.000 1.096 276 F CA 1.965 60.103 58.000 0.230 0.000 1.275 276 F CB -0.458 38.784 39.000 0.403 0.000 1.008 276 F HN 0.020 nan 8.300 nan 0.000 0.480 277 N N 0.613 119.475 118.700 0.269 0.000 2.270 277 N HA -0.162 4.742 4.740 0.273 0.000 0.181 277 N C 1.876 177.373 175.510 -0.023 0.000 1.016 277 N CA 1.010 54.135 53.050 0.124 0.000 0.870 277 N CB -0.375 38.215 38.487 0.171 0.000 0.979 277 N HN 0.389 nan 8.380 nan 0.000 0.431 278 K N 0.721 121.093 120.400 -0.046 0.000 2.025 278 K HA -0.049 4.435 4.320 0.273 0.000 0.207 278 K C 1.621 178.115 176.600 -0.176 0.000 1.049 278 K CA 1.380 57.610 56.287 -0.094 0.000 0.933 278 K CB 0.016 32.462 32.500 -0.091 0.000 0.714 278 K HN 0.004 nan 8.250 nan 0.000 0.438 279 T N 0.643 115.009 114.554 -0.313 0.000 2.812 279 T HA -0.045 4.469 4.350 0.273 0.000 0.264 279 T C 1.867 176.438 174.700 -0.214 0.000 1.042 279 T CA 1.146 63.056 62.100 -0.317 0.000 1.140 279 T CB -0.224 68.362 68.868 -0.470 0.000 0.870 279 T HN 0.393 nan 8.240 nan 0.000 0.445 280 A N 2.378 125.033 122.820 -0.275 0.000 1.933 280 A HA -0.139 4.345 4.320 0.273 0.000 0.218 280 A C 2.214 179.710 177.584 -0.148 0.000 1.175 280 A CA 1.412 53.327 52.037 -0.204 0.000 0.628 280 A CB -0.595 18.234 19.000 -0.285 0.000 0.814 280 A HN 0.362 nan 8.150 nan 0.000 0.444 281 N N 0.202 118.830 118.700 -0.120 0.000 2.166 281 N HA -0.132 4.772 4.740 0.273 0.000 0.186 281 N C 1.567 177.030 175.510 -0.077 0.000 1.019 281 N CA 1.590 54.589 53.050 -0.085 0.000 0.856 281 N CB -0.401 38.052 38.487 -0.056 0.000 0.993 281 N HN 0.688 nan 8.380 nan 0.000 0.426 282 E N 0.256 120.409 120.200 -0.079 0.000 2.106 282 E HA -0.073 4.441 4.350 0.273 0.000 0.192 282 E C 1.738 178.308 176.600 -0.050 0.000 0.984 282 E CA 0.869 57.234 56.400 -0.058 0.000 0.806 282 E CB -0.042 29.623 29.700 -0.058 0.000 0.750 282 E HN 0.577 nan 8.360 nan 0.000 0.458 283 I N -2.162 118.373 120.570 -0.058 0.000 3.968 283 I HA 0.198 4.532 4.170 0.273 0.000 0.328 283 I C 0.382 176.451 176.117 -0.079 0.000 1.290 283 I CA -0.035 61.240 61.300 -0.042 0.000 1.163 283 I CB 0.340 38.342 38.000 0.004 0.000 1.024 283 I HN -0.128 nan 8.210 nan 0.000 0.413 284 L N 0.000 121.150 121.223 -0.121 0.000 2.949 284 L HA 0.000 4.504 4.340 0.273 0.000 0.249 284 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 284 L CB 0.000 41.891 42.059 -0.279 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502