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 3gmd_1_C DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLS KMGAHVVLTA RSEEGLQKVV DATA SEQUENCE SRCLELGAAS AHYIAGTMED MTFAEQFIVK AGKLMGGLDM LILNHITQTS DATA SEQUENCE LSLFHDDIHS VRRVMEVNFL SYVVMSTAAL PMLKQSNGSI AVISSLAGKV DATA SEQUENCE TYPMVAPYSA SKFALDGFFS TIRTELYITK VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVNAQA SPKEECALEI IKGTALRKSE VYYDKSPLTP ILLGNPGRKI DATA SEQUENCE MEFFSLRYYN KDMF 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.648 176.600 0.080 0.000 1.382 26 E CA 0.000 56.439 56.400 0.064 0.000 0.976 26 E CB 0.000 29.748 29.700 0.080 0.000 0.812 27 F N 3.439 123.393 119.950 0.008 0.000 2.456 27 F HA 0.560 5.087 4.527 0.000 0.000 0.358 27 F C -0.320 175.486 175.800 0.010 0.000 1.095 27 F CA 0.212 58.217 58.000 0.008 0.000 1.216 27 F CB 0.510 39.515 39.000 0.008 0.000 1.125 27 F HN -0.054 nan 8.300 nan 0.000 0.549 28 R N 6.853 126.757 120.500 -0.993 0.000 2.575 28 R HA 0.270 4.611 4.340 0.000 0.000 0.293 28 R C -2.044 173.669 176.300 -0.978 0.000 0.983 28 R CA -1.711 53.927 56.100 -0.769 0.000 0.887 28 R CB 1.795 31.893 30.300 -0.336 0.000 1.184 28 R HN 0.345 nan 8.270 nan 0.000 0.445 29 P HA -0.241 nan 4.420 nan 0.000 0.217 29 P C 0.120 177.319 177.300 -0.169 0.000 1.148 29 P CA 1.395 64.346 63.100 -0.249 0.000 0.834 29 P CB 0.332 32.008 31.700 -0.040 0.000 0.783 30 E N -1.191 118.904 120.200 -0.175 0.000 2.333 30 E HA -0.143 4.207 4.350 0.000 0.000 0.198 30 E C 1.833 178.377 176.600 -0.093 0.000 1.007 30 E CA 0.892 57.230 56.400 -0.103 0.000 0.845 30 E CB -1.023 28.622 29.700 -0.091 0.000 0.766 30 E HN 0.296 nan 8.360 nan 0.000 0.507 31 M N -0.063 119.444 119.600 -0.154 0.000 2.202 31 M HA -0.136 4.344 4.480 0.000 0.000 0.262 31 M C 1.264 177.562 176.300 -0.003 0.000 1.063 31 M CA 1.334 56.582 55.300 -0.086 0.000 1.097 31 M CB -0.052 32.477 32.600 -0.117 0.000 1.382 31 M HN 0.151 nan 8.290 nan 0.000 0.413 32 L N -0.791 120.444 121.223 0.021 0.000 2.667 32 L HA 0.107 4.447 4.340 0.000 0.000 0.232 32 L C 0.502 177.391 176.870 0.032 0.000 1.138 32 L CA -0.131 54.745 54.840 0.060 0.000 0.921 32 L CB -0.005 42.122 42.059 0.114 0.000 1.180 32 L HN 0.163 nan 8.230 nan 0.000 0.487 33 Q N 0.467 120.270 119.800 0.006 0.000 2.262 33 Q HA 0.095 4.435 4.340 0.000 0.000 0.298 33 Q C 1.355 177.361 176.000 0.009 0.000 1.083 33 Q CA 0.977 56.776 55.803 -0.007 0.000 0.962 33 Q CB 0.308 29.036 28.738 -0.016 0.000 1.104 33 Q HN 0.455 nan 8.270 nan 0.000 0.376 34 G N 2.492 111.289 108.800 -0.005 0.000 2.220 34 G HA2 -0.259 3.701 3.960 0.000 0.000 0.269 34 G HA3 -0.259 3.701 3.960 0.000 0.000 0.269 34 G C 0.089 175.079 174.900 0.151 0.000 0.977 34 G CA 0.061 45.196 45.100 0.059 0.000 0.634 34 G HN 0.414 nan 8.290 nan 0.000 0.539 35 K N 0.862 121.320 120.400 0.097 0.000 2.258 35 K HA 0.413 4.734 4.320 0.000 0.000 0.264 35 K C 0.607 177.295 176.600 0.146 0.000 1.007 35 K CA 0.083 56.433 56.287 0.105 0.000 0.941 35 K CB 0.597 33.142 32.500 0.075 0.000 0.966 35 K HN 0.437 nan 8.250 nan 0.000 0.480 36 K N 1.278 121.747 120.400 0.115 0.000 2.265 36 K HA 0.446 4.766 4.320 0.000 0.000 0.267 36 K C -0.786 175.859 176.600 0.074 0.000 0.994 36 K CA -0.767 55.587 56.287 0.111 0.000 0.860 36 K CB 1.472 33.997 32.500 0.041 0.000 1.099 36 K HN 0.135 nan 8.250 nan 0.000 0.448 37 V N 4.558 124.525 119.914 0.088 0.000 2.623 37 V HA 0.413 4.533 4.120 0.000 0.000 0.304 37 V C -0.311 175.828 176.094 0.075 0.000 1.054 37 V CA -0.880 61.462 62.300 0.070 0.000 0.882 37 V CB 1.792 33.661 31.823 0.076 0.000 1.002 37 V HN 0.693 nan 8.190 nan 0.000 0.424 38 I N 4.079 124.686 120.570 0.060 0.000 2.428 38 I HA 0.597 4.767 4.170 0.000 0.000 0.296 38 I C -0.764 175.411 176.117 0.095 0.000 0.985 38 I CA -0.795 60.565 61.300 0.100 0.000 1.260 38 I CB 2.031 40.088 38.000 0.095 0.000 1.389 38 I HN 0.320 nan 8.210 nan 0.000 0.484 39 V N 3.921 123.911 119.914 0.126 0.000 2.525 39 V HA 0.304 4.424 4.120 0.000 0.000 0.299 39 V C 0.131 176.269 176.094 0.072 0.000 1.034 39 V CA -0.696 61.647 62.300 0.071 0.000 0.863 39 V CB 1.765 33.617 31.823 0.049 0.000 0.999 39 V HN 0.873 nan 8.190 nan 0.000 0.423 40 T N 0.274 114.851 114.554 0.038 0.000 2.918 40 T HA 0.606 4.956 4.350 0.000 0.000 0.283 40 T C 1.009 175.731 174.700 0.036 0.000 1.001 40 T CA 0.240 62.344 62.100 0.008 0.000 1.041 40 T CB 1.491 70.395 68.868 0.061 0.000 1.028 40 T HN 2.091 nan 8.240 nan 0.000 0.511 41 G N 0.306 109.116 108.800 0.015 0.000 2.295 41 G HA2 -0.039 3.921 3.960 0.000 0.000 0.287 41 G HA3 -0.039 3.921 3.960 0.000 0.000 0.287 41 G C 0.702 175.598 174.900 -0.005 0.000 1.055 41 G CA 0.064 45.187 45.100 0.038 0.000 0.922 41 G HN 1.508 nan 8.290 nan 0.000 0.503 42 A N -0.222 122.583 122.820 -0.025 0.000 2.251 42 A HA 0.491 4.811 4.320 0.000 0.000 0.209 42 A C 2.336 179.877 177.584 -0.072 0.000 1.187 42 A CA 1.661 53.674 52.037 -0.041 0.000 0.823 42 A CB -0.229 18.769 19.000 -0.004 0.000 0.846 42 A HN 1.648 nan 8.150 nan 0.000 0.486 43 S N -0.066 115.595 115.700 -0.065 0.000 2.470 43 S HA 0.101 4.571 4.470 0.000 0.000 0.225 43 S C 0.718 175.272 174.600 -0.075 0.000 1.006 43 S CA 0.651 58.806 58.200 -0.074 0.000 0.934 43 S CB -0.210 62.947 63.200 -0.072 0.000 0.778 43 S HN 0.767 nan 8.310 nan 0.000 0.517 44 K N -1.395 118.962 120.400 -0.073 0.000 2.580 44 K HA 0.554 4.874 4.320 0.000 0.000 0.288 44 K C 0.430 176.991 176.600 -0.066 0.000 1.041 44 K CA -0.547 55.697 56.287 -0.070 0.000 0.855 44 K CB 0.218 32.696 32.500 -0.038 0.000 1.543 44 K HN 0.540 nan 8.250 nan 0.000 0.388 45 G N 0.711 109.481 108.800 -0.050 0.000 2.601 45 G HA2 -0.306 3.654 3.960 0.000 0.000 0.261 45 G HA3 -0.306 3.654 3.960 0.000 0.000 0.261 45 G C 0.755 175.619 174.900 -0.059 0.000 1.289 45 G CA 0.300 45.378 45.100 -0.036 0.000 0.920 45 G HN 0.690 nan 8.290 nan 0.000 0.571 46 I N 1.572 122.115 120.570 -0.044 0.000 2.264 46 I HA -0.115 4.055 4.170 0.000 0.000 0.248 46 I C 3.091 179.156 176.117 -0.087 0.000 1.111 46 I CA 1.918 63.179 61.300 -0.065 0.000 1.382 46 I CB -0.848 37.119 38.000 -0.056 0.000 1.060 46 I HN 0.712 nan 8.210 nan 0.000 0.418 47 G N 0.884 109.643 108.800 -0.068 0.000 2.514 47 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 47 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 47 G C 1.730 176.553 174.900 -0.129 0.000 1.198 47 G CA 1.148 46.205 45.100 -0.071 0.000 0.780 47 G HN 0.297 nan 8.290 nan 0.000 0.565 48 R N 0.048 120.435 120.500 -0.188 0.000 2.103 48 R HA -0.136 4.204 4.340 0.000 0.000 0.242 48 R C 2.514 178.483 176.300 -0.552 0.000 1.142 48 R CA 1.812 57.674 56.100 -0.397 0.000 0.960 48 R CB -0.181 29.878 30.300 -0.403 0.000 0.858 48 R HN 0.244 nan 8.270 nan 0.000 0.439 49 E N 0.329 120.365 120.200 -0.275 0.000 2.085 49 E HA -0.216 4.134 4.350 0.000 0.000 0.194 49 E C 2.003 178.655 176.600 0.088 0.000 0.994 49 E CA 1.571 57.940 56.400 -0.050 0.000 0.801 49 E CB -0.242 29.463 29.700 0.009 0.000 0.743 49 E HN 0.479 nan 8.360 nan 0.000 0.453 50 M N 0.005 119.576 119.600 -0.048 0.000 2.086 50 M HA -0.143 4.337 4.480 0.000 0.000 0.261 50 M C 2.360 178.700 176.300 0.067 0.000 1.067 50 M CA 1.539 56.826 55.300 -0.023 0.000 1.116 50 M CB -0.363 32.193 32.600 -0.073 0.000 1.348 50 M HN 0.087 nan 8.290 nan 0.000 0.407 51 A N 0.159 122.985 122.820 0.009 0.000 1.884 51 A HA -0.231 4.089 4.320 0.000 0.000 0.219 51 A C 1.893 179.598 177.584 0.201 0.000 1.197 51 A CA 1.850 53.925 52.037 0.064 0.000 0.637 51 A CB -1.219 17.777 19.000 -0.005 0.000 0.827 51 A HN 0.465 nan 8.150 nan 0.000 0.450 52 Y N -0.314 120.039 120.300 0.089 0.000 2.145 52 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 52 Y C 2.505 178.425 175.900 0.032 0.000 1.145 52 Y CA 1.394 59.525 58.100 0.052 0.000 1.148 52 Y CB -1.494 36.990 38.460 0.040 0.000 0.981 52 Y HN 0.548 nan 8.280 nan 0.000 0.507 53 H N -0.684 118.488 119.070 0.170 0.000 2.352 53 H HA -0.137 4.419 4.556 0.000 0.000 0.299 53 H C 2.359 177.737 175.328 0.083 0.000 1.097 53 H CA 1.809 57.915 56.048 0.097 0.000 1.311 53 H CB -0.620 29.175 29.762 0.054 0.000 1.377 53 H HN 0.203 nan 8.280 nan 0.000 0.504 54 L N -0.615 120.729 121.223 0.202 0.000 2.056 54 L HA -0.178 4.162 4.340 0.000 0.000 0.207 54 L C 2.451 179.377 176.870 0.093 0.000 1.078 54 L CA 1.131 56.050 54.840 0.133 0.000 0.749 54 L CB -0.297 41.828 42.059 0.109 0.000 0.901 54 L HN 0.207 nan 8.230 nan 0.000 0.433 55 S N -0.178 115.581 115.700 0.099 0.000 2.359 55 S HA -0.209 4.261 4.470 0.000 0.000 0.224 55 S C 1.887 176.499 174.600 0.020 0.000 1.035 55 S CA 1.337 59.571 58.200 0.056 0.000 1.018 55 S CB -0.195 63.052 63.200 0.078 0.000 0.876 55 S HN 0.344 nan 8.310 nan 0.000 0.448 56 K N 0.485 120.896 120.400 0.018 0.000 2.280 56 K HA 0.086 4.406 4.320 0.000 0.000 0.202 56 K C 1.702 178.302 176.600 -0.000 0.000 1.047 56 K CA 0.857 57.135 56.287 -0.015 0.000 0.942 56 K CB -0.181 32.288 32.500 -0.051 0.000 0.739 56 K HN 0.408 nan 8.250 nan 0.000 0.457 57 M N -0.909 118.707 119.600 0.028 0.000 2.556 57 M HA 0.068 4.548 4.480 0.000 0.000 0.245 57 M C 0.787 177.088 176.300 0.002 0.000 1.128 57 M CA 0.577 55.895 55.300 0.031 0.000 1.069 57 M CB 0.779 33.425 32.600 0.078 0.000 1.469 57 M HN 0.352 nan 8.290 nan 0.000 0.494 58 G N 1.069 109.860 108.800 -0.016 0.000 2.130 58 G HA2 -0.149 3.812 3.960 0.000 0.000 0.216 58 G HA3 -0.149 3.812 3.960 0.000 0.000 0.216 58 G C 0.072 174.916 174.900 -0.094 0.000 0.999 58 G CA -0.006 45.060 45.100 -0.057 0.000 0.686 58 G HN 0.647 nan 8.290 nan 0.000 0.515 59 A N 0.183 122.972 122.820 -0.052 0.000 2.287 59 A HA 0.687 5.007 4.320 0.000 0.000 0.273 59 A C 0.428 177.942 177.584 -0.118 0.000 1.091 59 A CA -0.442 51.567 52.037 -0.046 0.000 0.817 59 A CB 0.329 19.354 19.000 0.042 0.000 1.069 59 A HN 0.454 nan 8.150 nan 0.000 0.492 60 H N 0.066 119.166 119.070 0.051 0.000 2.646 60 H HA 0.394 4.950 4.556 0.000 0.000 0.325 60 H C -0.163 175.209 175.328 0.072 0.000 1.075 60 H CA 0.249 56.334 56.048 0.063 0.000 1.421 60 H CB 1.058 30.854 29.762 0.057 0.000 1.461 60 H HN 0.538 nan 8.280 nan 0.000 0.525 61 V N 1.196 121.228 119.914 0.197 0.000 2.540 61 V HA 0.511 4.631 4.120 0.000 0.000 0.302 61 V C -0.235 175.977 176.094 0.197 0.000 1.035 61 V CA -0.871 61.529 62.300 0.166 0.000 0.873 61 V CB 1.625 33.529 31.823 0.136 0.000 0.992 61 V HN 0.370 nan 8.190 nan 0.000 0.428 62 V N 5.960 125.981 119.914 0.178 0.000 2.459 62 V HA 0.575 4.695 4.120 0.000 0.000 0.295 62 V C -0.017 176.240 176.094 0.273 0.000 1.029 62 V CA -0.425 62.006 62.300 0.219 0.000 0.874 62 V CB 1.387 33.286 31.823 0.126 0.000 0.985 62 V HN 0.845 nan 8.190 nan 0.000 0.438 63 L N 3.430 124.836 121.223 0.306 0.000 2.333 63 L HA 0.834 5.174 4.340 0.000 0.000 0.269 63 L C -0.069 176.953 176.870 0.253 0.000 1.010 63 L CA -0.315 54.673 54.840 0.247 0.000 0.818 63 L CB 2.323 44.486 42.059 0.174 0.000 1.306 63 L HN 0.675 nan 8.230 nan 0.000 0.430 64 T N 0.474 115.071 114.554 0.072 0.000 2.883 64 T HA 0.893 5.243 4.350 0.000 0.000 0.301 64 T C -1.304 173.327 174.700 -0.116 0.000 1.158 64 T CA 0.132 62.170 62.100 -0.103 0.000 1.007 64 T CB 1.998 70.446 68.868 -0.701 0.000 1.186 64 T HN 0.958 nan 8.240 nan 0.000 0.499 65 A N 2.398 125.145 122.820 -0.122 0.000 2.375 65 A HA 0.565 4.885 4.320 0.000 0.000 0.299 65 A C 0.245 177.738 177.584 -0.152 0.000 1.044 65 A CA -0.498 51.461 52.037 -0.131 0.000 0.585 65 A CB 0.253 19.200 19.000 -0.089 0.000 1.438 65 A HN 0.754 nan 8.150 nan 0.000 0.574 66 R N 0.084 120.497 120.500 -0.146 0.000 2.140 66 R HA 0.144 4.484 4.340 0.000 0.000 0.213 66 R C 0.803 177.032 176.300 -0.117 0.000 1.059 66 R CA 1.077 57.082 56.100 -0.158 0.000 1.000 66 R CB 0.035 30.253 30.300 -0.136 0.000 0.910 66 R HN 0.532 nan 8.270 nan 0.000 0.455 67 S N 1.517 117.156 115.700 -0.102 0.000 2.414 67 S HA -0.014 4.456 4.470 0.000 0.000 0.290 67 S C 1.034 175.549 174.600 -0.141 0.000 1.160 67 S CA -0.354 57.787 58.200 -0.099 0.000 1.069 67 S CB 0.784 63.933 63.200 -0.085 0.000 1.012 67 S HN 0.277 nan 8.310 nan 0.000 0.510 68 E N 3.548 123.673 120.200 -0.125 0.000 2.047 68 E HA -0.213 4.137 4.350 0.000 0.000 0.191 68 E C 1.596 178.032 176.600 -0.273 0.000 0.987 68 E CA 1.504 57.792 56.400 -0.187 0.000 0.799 68 E CB -0.158 29.530 29.700 -0.019 0.000 0.752 68 E HN 0.841 nan 8.360 nan 0.000 0.449 69 E N 0.209 120.323 120.200 -0.144 0.000 2.085 69 E HA -0.131 4.219 4.350 0.000 0.000 0.194 69 E C 1.940 178.456 176.600 -0.140 0.000 0.994 69 E CA 1.885 58.215 56.400 -0.118 0.000 0.801 69 E CB -0.811 28.852 29.700 -0.062 0.000 0.743 69 E HN 0.333 nan 8.360 nan 0.000 0.453 70 G N 0.755 109.474 108.800 -0.135 0.000 2.421 70 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 70 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 70 G C 1.639 176.446 174.900 -0.156 0.000 1.171 70 G CA 0.961 45.993 45.100 -0.113 0.000 0.775 70 G HN 0.311 nan 8.290 nan 0.000 0.543 71 L N -0.125 120.937 121.223 -0.268 0.000 2.093 71 L HA -0.114 4.226 4.340 0.000 0.000 0.208 71 L C 3.162 179.775 176.870 -0.428 0.000 1.085 71 L CA 1.050 55.678 54.840 -0.353 0.000 0.755 71 L CB -0.450 41.302 42.059 -0.510 0.000 0.904 71 L HN 0.305 nan 8.230 nan 0.000 0.435 72 Q N 0.081 119.555 119.800 -0.543 0.000 2.061 72 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 72 Q C 2.240 178.206 176.000 -0.057 0.000 0.984 72 Q CA 1.604 57.267 55.803 -0.233 0.000 0.846 72 Q CB -0.088 28.572 28.738 -0.130 0.000 0.902 72 Q HN 0.411 nan 8.270 nan 0.000 0.421 73 K N -0.076 120.288 120.400 -0.060 0.000 2.063 73 K HA -0.151 4.169 4.320 0.000 0.000 0.208 73 K C 2.056 178.689 176.600 0.056 0.000 1.048 73 K CA 1.405 57.693 56.287 0.003 0.000 0.928 73 K CB -0.053 32.449 32.500 0.002 0.000 0.713 73 K HN 0.026 nan 8.250 nan 0.000 0.442 74 V N 0.463 120.412 119.914 0.058 0.000 2.323 74 V HA -0.206 3.914 4.120 0.000 0.000 0.244 74 V C 2.193 178.393 176.094 0.177 0.000 1.041 74 V CA 1.322 63.719 62.300 0.162 0.000 1.025 74 V CB -0.250 31.612 31.823 0.066 0.000 0.656 74 V HN 0.091 nan 8.190 nan 0.000 0.451 75 V N 0.162 120.147 119.914 0.118 0.000 2.252 75 V HA -0.315 3.805 4.120 0.000 0.000 0.249 75 V C 2.639 178.782 176.094 0.083 0.000 1.056 75 V CA 2.616 64.990 62.300 0.124 0.000 1.022 75 V CB -0.775 31.155 31.823 0.178 0.000 0.641 75 V HN 0.577 nan 8.190 nan 0.000 0.445 76 S N -0.649 115.090 115.700 0.066 0.000 2.365 76 S HA -0.280 4.190 4.470 0.000 0.000 0.225 76 S C 2.122 176.728 174.600 0.011 0.000 1.039 76 S CA 1.968 60.187 58.200 0.032 0.000 1.033 76 S CB -0.439 62.776 63.200 0.025 0.000 0.887 76 S HN 0.456 nan 8.310 nan 0.000 0.447 77 R N 0.902 121.413 120.500 0.018 0.000 2.120 77 R HA 0.049 4.389 4.340 0.000 0.000 0.234 77 R C 2.187 178.441 176.300 -0.078 0.000 1.123 77 R CA 1.245 57.304 56.100 -0.069 0.000 0.975 77 R CB -1.259 28.975 30.300 -0.109 0.000 0.866 77 R HN 0.445 nan 8.270 nan 0.000 0.446 78 C N -0.405 118.925 119.300 0.050 0.000 2.440 78 C HA 0.064 4.524 4.460 0.000 0.000 0.278 78 C C 2.492 177.489 174.990 0.011 0.000 1.295 78 C CA 0.383 59.443 59.018 0.071 0.000 1.738 78 C CB -0.957 26.864 27.740 0.136 0.000 1.987 78 C HN 0.462 nan 8.230 nan 0.000 0.492 79 L N 0.583 121.807 121.223 0.001 0.000 2.027 79 L HA -0.152 4.188 4.340 0.000 0.000 0.206 79 L C 2.628 179.479 176.870 -0.032 0.000 1.074 79 L CA 1.619 56.448 54.840 -0.018 0.000 0.745 79 L CB -0.863 41.185 42.059 -0.018 0.000 0.898 79 L HN 0.409 nan 8.230 nan 0.000 0.433 80 E N 0.247 120.423 120.200 -0.041 0.000 2.160 80 E HA -0.232 4.118 4.350 0.000 0.000 0.195 80 E C 2.196 178.753 176.600 -0.070 0.000 0.991 80 E CA 1.088 57.455 56.400 -0.055 0.000 0.810 80 E CB -0.160 29.500 29.700 -0.067 0.000 0.742 80 E HN 0.496 nan 8.360 nan 0.000 0.466 81 L N -0.790 120.382 121.223 -0.085 0.000 2.492 81 L HA 0.070 4.410 4.340 0.000 0.000 0.223 81 L C 1.338 178.173 176.870 -0.059 0.000 1.132 81 L CA 0.557 55.341 54.840 -0.094 0.000 0.850 81 L CB 0.207 42.189 42.059 -0.130 0.000 0.966 81 L HN 0.337 nan 8.230 nan 0.000 0.454 82 G N -0.430 108.343 108.800 -0.045 0.000 2.148 82 G HA2 -0.130 3.830 3.960 0.000 0.000 0.157 82 G HA3 -0.130 3.830 3.960 0.000 0.000 0.157 82 G C 0.258 175.134 174.900 -0.041 0.000 1.012 82 G CA -0.275 44.801 45.100 -0.040 0.000 0.677 82 G HN 0.371 nan 8.290 nan 0.000 0.506 83 A N 0.333 123.133 122.820 -0.033 0.000 2.511 83 A HA 0.756 5.076 4.320 0.000 0.000 0.242 83 A C 1.838 179.367 177.584 -0.092 0.000 1.069 83 A CA 1.047 53.058 52.037 -0.044 0.000 0.763 83 A CB 0.430 19.427 19.000 -0.005 0.000 1.001 83 A HN 1.822 nan 8.150 nan 0.000 0.498 84 A N 2.430 125.132 122.820 -0.197 0.000 1.917 84 A HA 0.171 4.491 4.320 0.000 0.000 0.219 84 A C 1.337 178.818 177.584 -0.172 0.000 1.182 84 A CA 2.128 53.970 52.037 -0.325 0.000 0.633 84 A CB -0.623 17.869 19.000 -0.847 0.000 0.819 84 A HN 2.209 nan 8.150 nan 0.000 0.448 85 S N -3.846 111.815 115.700 -0.066 0.000 2.565 85 S HA 0.693 5.163 4.470 0.000 0.000 0.269 85 S C -0.908 173.744 174.600 0.088 0.000 1.153 85 S CA -0.094 58.179 58.200 0.120 0.000 0.835 85 S CB 1.264 64.711 63.200 0.411 0.000 1.122 85 S HN 1.719 nan 8.310 nan 0.000 0.462 86 A N 1.507 124.289 122.820 -0.062 0.000 2.429 86 A HA 0.801 5.121 4.320 0.000 0.000 0.289 86 A C -1.372 176.044 177.584 -0.280 0.000 1.043 86 A CA -0.550 51.461 52.037 -0.044 0.000 0.722 86 A CB 0.618 19.619 19.000 0.001 0.000 1.243 86 A HN 0.930 nan 8.150 nan 0.000 0.415 87 H N 0.015 119.157 119.070 0.121 0.000 2.865 87 H HA 0.695 5.251 4.556 0.000 0.000 0.372 87 H C -0.949 174.491 175.328 0.187 0.000 1.173 87 H CA -0.384 55.719 56.048 0.091 0.000 1.147 87 H CB 1.758 31.529 29.762 0.014 0.000 1.805 87 H HN 0.787 nan 8.280 nan 0.000 0.553 88 Y N -0.679 119.760 120.300 0.232 0.000 2.570 88 Y HA 0.774 5.324 4.550 0.000 0.000 0.345 88 Y C -1.475 174.566 175.900 0.235 0.000 1.014 88 Y CA -1.394 56.831 58.100 0.208 0.000 1.063 88 Y CB 1.235 39.774 38.460 0.132 0.000 1.272 88 Y HN 0.461 nan 8.280 nan 0.000 0.477 89 I N 2.816 123.673 120.570 0.479 0.000 2.478 89 I HA 0.659 4.829 4.170 0.000 0.000 0.287 89 I C -0.712 175.675 176.117 0.451 0.000 1.042 89 I CA -1.240 60.322 61.300 0.436 0.000 1.067 89 I CB 1.990 40.327 38.000 0.562 0.000 1.233 89 I HN 0.942 nan 8.210 nan 0.000 0.431 90 A N 4.549 127.597 122.820 0.380 0.000 2.301 90 A HA 0.967 5.287 4.320 0.000 0.000 0.312 90 A C 0.104 177.597 177.584 -0.151 0.000 1.182 90 A CA -0.186 51.935 52.037 0.140 0.000 0.826 90 A CB 1.088 20.155 19.000 0.112 0.000 1.134 90 A HN 0.956 nan 8.150 nan 0.000 0.501 91 G N -0.596 107.850 108.800 -0.589 0.000 2.328 91 G HA2 0.487 4.447 3.960 0.000 0.000 0.295 91 G HA3 0.487 4.447 3.960 0.000 0.000 0.295 91 G C -0.824 173.434 174.900 -1.071 0.000 1.413 91 G CA 0.153 44.409 45.100 -1.407 0.000 0.817 91 G HN 1.044 nan 8.290 nan 0.000 0.546 92 T N 0.546 114.608 114.554 -0.821 0.000 2.795 92 T HA 0.455 4.805 4.350 0.000 0.000 0.282 92 T C 1.312 175.920 174.700 -0.153 0.000 0.980 92 T CA -0.607 61.276 62.100 -0.362 0.000 1.012 92 T CB 0.707 69.458 68.868 -0.196 0.000 0.936 92 T HN 0.338 nan 8.240 nan 0.000 0.457 93 M N 3.273 122.823 119.600 -0.082 0.000 2.633 93 M HA 0.129 4.609 4.480 0.000 0.000 0.226 93 M C 1.680 178.044 176.300 0.107 0.000 1.137 93 M CA 0.465 55.784 55.300 0.031 0.000 1.020 93 M CB -0.869 31.614 32.600 -0.195 0.000 1.675 93 M HN 0.792 nan 8.290 nan 0.000 0.500 94 E N 0.775 121.012 120.200 0.062 0.000 2.107 94 E HA -0.133 4.217 4.350 0.000 0.000 0.191 94 E C 0.291 176.939 176.600 0.080 0.000 0.982 94 E CA 0.546 56.989 56.400 0.073 0.000 0.809 94 E CB 0.348 30.072 29.700 0.040 0.000 0.756 94 E HN 0.234 nan 8.360 nan 0.000 0.459 95 D N 0.220 120.669 120.400 0.082 0.000 2.336 95 D HA -0.018 4.622 4.640 0.000 0.000 0.249 95 D C 0.933 177.321 176.300 0.147 0.000 1.213 95 D CA -0.100 53.964 54.000 0.107 0.000 0.870 95 D CB 0.905 41.771 40.800 0.110 0.000 1.076 95 D HN 0.037 nan 8.370 nan 0.000 0.483 96 M N 2.437 122.100 119.600 0.105 0.000 2.279 96 M HA -0.100 4.380 4.480 0.000 0.000 0.264 96 M C 1.747 178.097 176.300 0.084 0.000 1.062 96 M CA 0.963 56.315 55.300 0.087 0.000 1.099 96 M CB -1.050 31.582 32.600 0.054 0.000 1.394 96 M HN 0.318 nan 8.290 nan 0.000 0.426 97 T N 0.278 114.890 114.554 0.096 0.000 2.857 97 T HA -0.094 4.256 4.350 0.000 0.000 0.266 97 T C 1.520 176.285 174.700 0.109 0.000 1.048 97 T CA 0.832 62.983 62.100 0.084 0.000 1.139 97 T CB -0.335 68.582 68.868 0.081 0.000 0.874 97 T HN 0.306 nan 8.240 nan 0.000 0.455 98 F N 2.388 122.360 119.950 0.037 0.000 2.113 98 F HA 0.052 4.579 4.527 0.000 0.000 0.297 98 F C 2.417 178.269 175.800 0.087 0.000 1.103 98 F CA 0.942 58.972 58.000 0.050 0.000 1.248 98 F CB -0.690 38.319 39.000 0.015 0.000 0.999 98 F HN 0.132 nan 8.300 nan 0.000 0.475 99 A N -0.009 122.822 122.820 0.019 0.000 1.908 99 A HA -0.273 4.048 4.320 0.000 0.000 0.218 99 A C 2.082 179.641 177.584 -0.041 0.000 1.181 99 A CA 2.046 54.069 52.037 -0.024 0.000 0.627 99 A CB -1.055 17.997 19.000 0.086 0.000 0.818 99 A HN 0.544 nan 8.150 nan 0.000 0.445 100 E N -0.036 120.148 120.200 -0.027 0.000 2.017 100 E HA -0.223 4.127 4.350 0.000 0.000 0.193 100 E C 2.163 178.713 176.600 -0.083 0.000 0.997 100 E CA 1.908 58.287 56.400 -0.034 0.000 0.804 100 E CB -0.439 29.254 29.700 -0.012 0.000 0.757 100 E HN 0.685 nan 8.360 nan 0.000 0.448 101 Q N -0.856 118.883 119.800 -0.101 0.000 2.152 101 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 101 Q C 2.096 177.985 176.000 -0.185 0.000 0.985 101 Q CA 1.613 57.347 55.803 -0.115 0.000 0.863 101 Q CB -0.368 28.326 28.738 -0.072 0.000 0.904 101 Q HN 0.375 nan 8.270 nan 0.000 0.422 102 F N 1.200 120.879 119.950 -0.452 0.000 2.102 102 F HA -0.211 4.316 4.527 0.000 0.000 0.298 102 F C 1.828 177.478 175.800 -0.250 0.000 1.105 102 F CA 0.968 58.681 58.000 -0.477 0.000 1.239 102 F CB -0.125 38.403 39.000 -0.786 0.000 0.991 102 F HN -0.028 nan 8.300 nan 0.000 0.474 103 I N 0.154 120.508 120.570 -0.359 0.000 2.335 103 I HA -0.231 3.940 4.170 0.000 0.000 0.251 103 I C 2.433 178.348 176.117 -0.335 0.000 1.129 103 I CA 1.043 62.127 61.300 -0.361 0.000 1.402 103 I CB -1.573 36.352 38.000 -0.125 0.000 1.069 103 I HN 0.084 nan 8.210 nan 0.000 0.424 104 V N 0.716 120.477 119.914 -0.255 0.000 2.379 104 V HA -0.208 3.912 4.120 0.000 0.000 0.245 104 V C 2.437 178.400 176.094 -0.218 0.000 1.044 104 V CA 1.461 63.646 62.300 -0.192 0.000 1.036 104 V CB -0.606 31.140 31.823 -0.129 0.000 0.664 104 V HN 0.369 nan 8.190 nan 0.000 0.453 105 K N 0.625 120.870 120.400 -0.258 0.000 2.025 105 K HA -0.047 4.274 4.320 0.000 0.000 0.207 105 K C 2.360 178.790 176.600 -0.284 0.000 1.049 105 K CA 1.377 57.527 56.287 -0.228 0.000 0.933 105 K CB -0.465 31.928 32.500 -0.177 0.000 0.714 105 K HN 0.423 nan 8.250 nan 0.000 0.438 106 A N 1.446 123.997 122.820 -0.449 0.000 1.908 106 A HA -0.142 4.178 4.320 0.000 0.000 0.218 106 A C 2.426 179.846 177.584 -0.273 0.000 1.181 106 A CA 2.086 53.874 52.037 -0.414 0.000 0.627 106 A CB -1.291 17.298 19.000 -0.684 0.000 0.818 106 A HN 0.448 nan 8.150 nan 0.000 0.445 107 G N -0.571 108.073 108.800 -0.259 0.000 2.408 107 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 107 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 107 G C 1.639 176.444 174.900 -0.158 0.000 1.150 107 G CA 0.976 45.969 45.100 -0.178 0.000 0.776 107 G HN 0.589 nan 8.290 nan 0.000 0.542 108 K N -0.212 120.089 120.400 -0.165 0.000 2.211 108 K HA 0.156 4.476 4.320 0.000 0.000 0.203 108 K C 2.370 178.873 176.600 -0.161 0.000 1.050 108 K CA 0.347 56.549 56.287 -0.142 0.000 0.945 108 K CB -0.149 32.273 32.500 -0.130 0.000 0.732 108 K HN 0.267 nan 8.250 nan 0.000 0.451 109 L N 0.074 121.178 121.223 -0.199 0.000 2.109 109 L HA -0.052 4.288 4.340 0.000 0.000 0.207 109 L C 2.186 178.928 176.870 -0.214 0.000 1.086 109 L CA 1.047 55.737 54.840 -0.249 0.000 0.760 109 L CB -0.041 41.817 42.059 -0.334 0.000 0.910 109 L HN 0.200 nan 8.230 nan 0.000 0.437 110 M N -0.972 118.520 119.600 -0.179 0.000 2.428 110 M HA 0.192 4.672 4.480 0.000 0.000 0.239 110 M C 0.843 177.034 176.300 -0.183 0.000 1.121 110 M CA 0.224 55.410 55.300 -0.190 0.000 1.019 110 M CB 0.472 32.993 32.600 -0.132 0.000 1.485 110 M HN 0.295 nan 8.290 nan 0.000 0.484 111 G N 2.154 110.866 108.800 -0.146 0.000 2.372 111 G HA2 -0.002 3.958 3.960 0.000 0.000 0.297 111 G HA3 -0.002 3.958 3.960 0.000 0.000 0.297 111 G C 0.277 175.120 174.900 -0.096 0.000 1.005 111 G CA 0.235 45.267 45.100 -0.114 0.000 1.173 111 G HN 0.844 nan 8.290 nan 0.000 0.511 112 G N -1.634 107.112 108.800 -0.090 0.000 2.355 112 G HA2 0.506 4.467 3.960 0.000 0.000 0.619 112 G HA3 0.506 4.467 3.960 0.000 0.000 0.619 112 G C -1.252 173.611 174.900 -0.062 0.000 1.337 112 G CA -0.170 44.890 45.100 -0.067 0.000 0.993 112 G HN 1.880 nan 8.290 nan 0.000 0.599 113 L N -0.048 121.151 121.223 -0.040 0.000 2.562 113 L HA 0.698 5.038 4.340 0.000 0.000 0.266 113 L C -0.220 176.646 176.870 -0.008 0.000 0.949 113 L CA -0.452 54.371 54.840 -0.028 0.000 0.879 113 L CB 1.909 43.942 42.059 -0.043 0.000 1.278 113 L HN 0.624 nan 8.230 nan 0.000 0.404 114 D N 3.705 124.110 120.400 0.008 0.000 2.431 114 D HA 0.189 4.829 4.640 0.000 0.000 0.235 114 D C 0.050 176.361 176.300 0.019 0.000 0.980 114 D CA 0.789 54.800 54.000 0.018 0.000 0.912 114 D CB 0.667 41.487 40.800 0.033 0.000 1.056 114 D HN 0.457 nan 8.370 nan 0.000 0.494 115 M N 1.396 121.008 119.600 0.020 0.000 2.213 115 M HA 0.294 4.774 4.480 0.000 0.000 0.286 115 M C -2.100 174.205 176.300 0.008 0.000 1.008 115 M CA -0.807 54.502 55.300 0.014 0.000 0.937 115 M CB 2.376 34.990 32.600 0.022 0.000 1.600 115 M HN -0.181 nan 8.290 nan 0.000 0.450 116 L N 7.147 128.366 121.223 -0.007 0.000 2.287 116 L HA 0.632 4.972 4.340 0.000 0.000 0.287 116 L C -1.553 175.290 176.870 -0.046 0.000 1.022 116 L CA -0.203 54.628 54.840 -0.014 0.000 0.814 116 L CB 1.182 43.232 42.059 -0.015 0.000 1.217 116 L HN 0.691 nan 8.230 nan 0.000 0.420 117 I N 6.601 127.146 120.570 -0.041 0.000 2.328 117 I HA 0.299 4.469 4.170 0.000 0.000 0.287 117 I C -0.653 175.394 176.117 -0.118 0.000 1.012 117 I CA -0.469 60.786 61.300 -0.075 0.000 1.195 117 I CB 1.128 39.099 38.000 -0.049 0.000 1.350 117 I HN 0.429 nan 8.210 nan 0.000 0.464 118 L N 6.330 127.420 121.223 -0.222 0.000 2.264 118 L HA 0.359 4.699 4.340 0.000 0.000 0.287 118 L C 0.468 177.138 176.870 -0.333 0.000 1.039 118 L CA -0.032 54.523 54.840 -0.476 0.000 0.829 118 L CB 0.751 42.317 42.059 -0.822 0.000 1.211 118 L HN 0.640 nan 8.230 nan 0.000 0.427 119 N N 0.766 119.366 118.700 -0.167 0.000 2.272 119 N HA -0.038 4.702 4.740 0.000 0.000 0.228 119 N C 0.485 176.063 175.510 0.113 0.000 1.206 119 N CA -0.284 52.779 53.050 0.023 0.000 0.855 119 N CB 0.544 39.036 38.487 0.009 0.000 1.248 119 N HN 0.640 nan 8.380 nan 0.000 0.476 120 H N 0.478 119.625 119.070 0.129 0.000 2.607 120 H HA 0.461 5.018 4.556 0.000 0.000 0.367 120 H C -0.237 175.232 175.328 0.234 0.000 1.181 120 H CA -0.115 56.020 56.048 0.143 0.000 1.402 120 H CB 0.900 30.712 29.762 0.084 0.000 1.474 120 H HN 0.163 nan 8.280 nan 0.000 0.596 121 I N -1.872 118.822 120.570 0.207 0.000 3.006 121 I HA 0.311 4.481 4.170 0.000 0.000 0.306 121 I C 0.254 176.485 176.117 0.190 0.000 1.250 121 I CA -1.093 60.303 61.300 0.160 0.000 0.996 121 I CB 1.586 39.687 38.000 0.169 0.000 1.261 121 I HN 0.785 nan 8.210 nan 0.000 0.442 122 T N -0.331 114.323 114.554 0.167 0.000 2.748 122 T HA 0.169 4.519 4.350 0.000 0.000 0.304 122 T C 0.344 175.104 174.700 0.101 0.000 1.041 122 T CA -0.379 61.798 62.100 0.128 0.000 1.033 122 T CB 0.502 69.437 68.868 0.112 0.000 0.995 122 T HN 0.932 nan 8.240 nan 0.000 0.536 123 Q N 0.939 120.779 119.800 0.067 0.000 2.304 123 Q HA 0.027 4.367 4.340 0.000 0.000 0.315 123 Q C -0.845 175.179 176.000 0.040 0.000 1.075 123 Q CA 0.898 56.726 55.803 0.041 0.000 0.988 123 Q CB -0.096 28.657 28.738 0.026 0.000 1.146 123 Q HN 0.828 nan 8.270 nan 0.000 0.383 124 T N 3.370 117.929 114.554 0.007 0.000 2.840 124 T HA 0.417 4.767 4.350 0.000 0.000 0.287 124 T C -0.816 173.849 174.700 -0.058 0.000 0.991 124 T CA -0.519 61.561 62.100 -0.032 0.000 0.964 124 T CB 1.329 70.118 68.868 -0.131 0.000 0.954 124 T HN 0.408 nan 8.240 nan 0.000 0.438 125 S N 2.387 118.067 115.700 -0.034 0.000 2.537 125 S HA 0.552 5.022 4.470 0.000 0.000 0.301 125 S C -0.509 174.075 174.600 -0.026 0.000 1.092 125 S CA -0.826 57.359 58.200 -0.024 0.000 1.048 125 S CB 0.872 64.077 63.200 0.007 0.000 1.053 125 S HN 0.423 nan 8.310 nan 0.000 0.501 126 L N 2.937 124.145 121.223 -0.026 0.000 2.363 126 L HA 0.471 4.811 4.340 0.000 0.000 0.286 126 L C 0.328 177.216 176.870 0.030 0.000 1.106 126 L CA 0.517 55.351 54.840 -0.009 0.000 0.859 126 L CB -0.083 41.963 42.059 -0.022 0.000 1.223 126 L HN 0.620 nan 8.230 nan 0.000 0.446 127 S N 3.125 118.865 115.700 0.066 0.000 2.546 127 S HA 0.633 5.103 4.470 0.000 0.000 0.274 127 S C -0.602 174.076 174.600 0.130 0.000 1.121 127 S CA -0.746 57.514 58.200 0.100 0.000 0.887 127 S CB 1.028 64.335 63.200 0.177 0.000 1.094 127 S HN 0.397 nan 8.310 nan 0.000 0.474 128 L N 3.944 125.230 121.223 0.104 0.000 2.513 128 L HA 0.243 4.584 4.340 0.000 0.000 0.272 128 L C 0.281 177.286 176.870 0.225 0.000 1.187 128 L CA -0.234 54.685 54.840 0.131 0.000 0.895 128 L CB -0.096 42.000 42.059 0.061 0.000 1.147 128 L HN 0.674 nan 8.230 nan 0.000 0.483 129 F N 5.660 125.681 119.950 0.118 0.000 2.612 129 F HA -0.051 4.476 4.527 0.000 0.000 0.389 129 F C 1.137 177.050 175.800 0.190 0.000 1.055 129 F CA 0.237 58.309 58.000 0.120 0.000 1.232 129 F CB -0.042 38.988 39.000 0.050 0.000 1.044 129 F HN 0.600 nan 8.300 nan 0.000 0.560 130 H N 2.525 121.027 119.070 -0.947 0.000 3.346 130 H HA 0.235 4.791 4.556 0.000 0.000 0.253 130 H C -1.208 173.687 175.328 -0.723 0.000 1.204 130 H CA -0.745 54.850 56.048 -0.755 0.000 0.996 130 H CB -1.033 28.544 29.762 -0.309 0.000 2.713 130 H HN 0.405 nan 8.280 nan 0.000 0.690 131 D N 2.137 121.742 120.400 -1.325 0.000 2.283 131 D HA 0.162 4.802 4.640 0.000 0.000 0.248 131 D C 0.567 176.674 176.300 -0.322 0.000 1.072 131 D CA -0.040 53.563 54.000 -0.661 0.000 0.929 131 D CB 1.574 42.177 40.800 -0.328 0.000 1.182 131 D HN 0.476 nan 8.370 nan 0.000 0.433 132 D N -0.514 119.802 120.400 -0.140 0.000 2.433 132 D HA 0.011 4.651 4.640 0.000 0.000 0.255 132 D C 0.988 177.302 176.300 0.024 0.000 1.226 132 D CA -0.565 53.418 54.000 -0.028 0.000 1.015 132 D CB 0.756 41.562 40.800 0.010 0.000 1.091 132 D HN 0.165 nan 8.370 nan 0.000 0.527 133 I N -0.425 120.130 120.570 -0.025 0.000 2.353 133 I HA -0.181 3.990 4.170 0.000 0.000 0.248 133 I C 1.892 177.939 176.117 -0.117 0.000 1.119 133 I CA 1.341 62.592 61.300 -0.082 0.000 1.417 133 I CB -0.665 37.228 38.000 -0.178 0.000 1.078 133 I HN 0.362 nan 8.210 nan 0.000 0.421 134 H N -0.816 118.270 119.070 0.028 0.000 2.421 134 H HA -0.074 4.482 4.556 0.000 0.000 0.298 134 H C 2.412 177.757 175.328 0.028 0.000 1.087 134 H CA 1.460 57.523 56.048 0.024 0.000 1.330 134 H CB -0.317 29.453 29.762 0.014 0.000 1.388 134 H HN 0.321 nan 8.280 nan 0.000 0.526 135 S N -0.002 115.770 115.700 0.121 0.000 2.371 135 S HA -0.066 4.404 4.470 0.000 0.000 0.224 135 S C 2.311 176.963 174.600 0.086 0.000 1.029 135 S CA 0.777 59.026 58.200 0.080 0.000 0.978 135 S CB -0.127 63.091 63.200 0.031 0.000 0.833 135 S HN 0.122 nan 8.310 nan 0.000 0.466 136 V N 1.676 121.645 119.914 0.092 0.000 2.719 136 V HA 0.039 4.159 4.120 0.000 0.000 0.252 136 V C 2.448 178.578 176.094 0.060 0.000 1.065 136 V CA 1.401 63.755 62.300 0.090 0.000 1.086 136 V CB -0.625 31.254 31.823 0.094 0.000 0.700 136 V HN 0.394 nan 8.190 nan 0.000 0.467 137 R N 0.392 120.923 120.500 0.052 0.000 2.075 137 R HA -0.156 4.184 4.340 0.000 0.000 0.232 137 R C 2.522 178.868 176.300 0.078 0.000 1.126 137 R CA 1.596 57.729 56.100 0.055 0.000 0.963 137 R CB -0.221 30.110 30.300 0.050 0.000 0.858 137 R HN 0.382 nan 8.270 nan 0.000 0.435 138 R N 0.080 120.632 120.500 0.088 0.000 2.091 138 R HA -0.115 4.225 4.340 0.000 0.000 0.238 138 R C 2.099 178.455 176.300 0.093 0.000 1.136 138 R CA 1.735 57.889 56.100 0.089 0.000 0.959 138 R CB -0.185 30.165 30.300 0.083 0.000 0.856 138 R HN 0.128 nan 8.270 nan 0.000 0.437 139 V N 1.000 120.967 119.914 0.089 0.000 2.295 139 V HA -0.297 3.823 4.120 0.000 0.000 0.246 139 V C 2.486 178.629 176.094 0.082 0.000 1.049 139 V CA 1.625 63.980 62.300 0.091 0.000 1.024 139 V CB -0.356 31.523 31.823 0.094 0.000 0.648 139 V HN 0.356 nan 8.190 nan 0.000 0.447 140 M N -0.527 119.119 119.600 0.077 0.000 2.159 140 M HA -0.163 4.317 4.480 0.000 0.000 0.263 140 M C 2.114 178.509 176.300 0.158 0.000 1.063 140 M CA 1.611 56.970 55.300 0.100 0.000 1.110 140 M CB -1.203 31.439 32.600 0.070 0.000 1.374 140 M HN 0.458 nan 8.290 nan 0.000 0.411 141 E N -0.520 119.754 120.200 0.123 0.000 2.112 141 E HA -0.083 4.267 4.350 0.000 0.000 0.190 141 E C 2.186 178.869 176.600 0.138 0.000 0.979 141 E CA 0.834 57.303 56.400 0.116 0.000 0.814 141 E CB 0.194 29.951 29.700 0.096 0.000 0.762 141 E HN 0.249 nan 8.360 nan 0.000 0.460 142 V N 1.709 121.715 119.914 0.154 0.000 2.302 142 V HA -0.162 3.958 4.120 0.000 0.000 0.243 142 V C 1.605 177.821 176.094 0.204 0.000 1.036 142 V CA 1.478 63.918 62.300 0.234 0.000 1.020 142 V CB -0.370 31.580 31.823 0.211 0.000 0.657 142 V HN 0.193 nan 8.190 nan 0.000 0.453 143 N N -0.879 117.854 118.700 0.056 0.000 2.396 143 N HA -0.061 4.679 4.740 0.000 0.000 0.180 143 N C 1.208 176.481 175.510 -0.395 0.000 1.028 143 N CA 1.233 54.179 53.050 -0.174 0.000 0.893 143 N CB 0.001 38.415 38.487 -0.122 0.000 0.967 143 N HN 0.593 nan 8.380 nan 0.000 0.440 144 F N -0.802 118.996 119.950 -0.253 0.000 2.212 144 F HA 0.265 4.792 4.527 0.000 0.000 0.262 144 F C 1.615 177.397 175.800 -0.030 0.000 0.906 144 F CA -0.328 57.538 58.000 -0.222 0.000 1.127 144 F CB -0.700 38.204 39.000 -0.161 0.000 1.178 144 F HN -0.175 nan 8.300 nan 0.000 0.779 145 L N 1.195 122.264 121.223 -0.258 0.000 2.042 145 L HA -0.125 4.216 4.340 0.000 0.000 0.210 145 L C 2.573 179.325 176.870 -0.197 0.000 1.076 145 L CA 2.590 57.209 54.840 -0.369 0.000 0.749 145 L CB -0.986 41.030 42.059 -0.072 0.000 0.893 145 L HN 0.461 nan 8.230 nan 0.000 0.432 146 S N -2.377 113.352 115.700 0.049 0.000 2.428 146 S HA -0.176 4.294 4.470 0.000 0.000 0.230 146 S C 2.022 176.757 174.600 0.225 0.000 1.014 146 S CA 0.553 58.850 58.200 0.160 0.000 0.957 146 S CB -0.846 62.519 63.200 0.275 0.000 0.784 146 S HN 0.454 nan 8.310 nan 0.000 0.499 147 Y N 2.235 122.539 120.300 0.005 0.000 2.128 147 Y HA -0.072 4.478 4.550 0.000 0.000 0.284 147 Y C 2.787 178.759 175.900 0.120 0.000 1.154 147 Y CA 0.625 58.774 58.100 0.082 0.000 1.149 147 Y CB -1.066 37.461 38.460 0.111 0.000 0.976 147 Y HN 0.134 nan 8.280 nan 0.000 0.505 148 V N -1.114 118.793 119.914 -0.011 0.000 2.261 148 V HA -0.287 3.833 4.120 0.000 0.000 0.246 148 V C 2.376 178.451 176.094 -0.031 0.000 1.047 148 V CA 1.700 63.878 62.300 -0.203 0.000 1.015 148 V CB -1.130 30.242 31.823 -0.751 0.000 0.642 148 V HN 0.218 nan 8.190 nan 0.000 0.446 149 V N -0.543 119.341 119.914 -0.050 0.000 2.278 149 V HA -0.396 3.724 4.120 0.000 0.000 0.251 149 V C 2.347 178.469 176.094 0.046 0.000 1.062 149 V CA 2.737 65.039 62.300 0.003 0.000 1.038 149 V CB -0.540 31.290 31.823 0.011 0.000 0.646 149 V HN 0.475 nan 8.190 nan 0.000 0.447 150 M N -0.004 119.642 119.600 0.077 0.000 2.193 150 M HA -0.101 4.379 4.480 0.000 0.000 0.265 150 M C 2.502 178.854 176.300 0.087 0.000 1.071 150 M CA 1.849 57.194 55.300 0.075 0.000 1.140 150 M CB -0.462 32.186 32.600 0.080 0.000 1.369 150 M HN 0.569 nan 8.290 nan 0.000 0.423 151 S N -0.569 115.224 115.700 0.155 0.000 2.400 151 S HA -0.134 4.336 4.470 0.000 0.000 0.232 151 S C 1.751 176.443 174.600 0.153 0.000 1.025 151 S CA 1.884 60.203 58.200 0.199 0.000 0.993 151 S CB -0.847 62.618 63.200 0.442 0.000 0.808 151 S HN 0.390 nan 8.310 nan 0.000 0.478 152 T N 2.257 116.889 114.554 0.130 0.000 2.851 152 T HA 0.246 4.596 4.350 0.000 0.000 0.262 152 T C 2.243 176.974 174.700 0.051 0.000 1.043 152 T CA 1.136 63.291 62.100 0.091 0.000 1.140 152 T CB -0.744 68.169 68.868 0.076 0.000 0.872 152 T HN 0.621 nan 8.240 nan 0.000 0.446 153 A N 1.272 124.113 122.820 0.036 0.000 1.972 153 A HA 0.210 4.530 4.320 0.000 0.000 0.219 153 A C 2.439 180.021 177.584 -0.003 0.000 1.169 153 A CA 1.687 53.728 52.037 0.007 0.000 0.635 153 A CB -0.740 18.256 19.000 -0.007 0.000 0.810 153 A HN 0.495 nan 8.150 nan 0.000 0.446 154 A N -0.958 121.868 122.820 0.009 0.000 2.132 154 A HA 0.294 4.614 4.320 0.000 0.000 0.213 154 A C 1.941 179.530 177.584 0.008 0.000 1.154 154 A CA 0.476 52.511 52.037 -0.004 0.000 0.753 154 A CB -0.373 18.627 19.000 -0.000 0.000 0.826 154 A HN 0.435 nan 8.150 nan 0.000 0.469 155 L N -0.083 121.156 121.223 0.027 0.000 2.043 155 L HA -0.150 4.190 4.340 0.000 0.000 0.212 155 L C -0.585 176.293 176.870 0.013 0.000 1.075 155 L CA 1.979 56.837 54.840 0.030 0.000 0.752 155 L CB -1.128 40.956 42.059 0.041 0.000 0.891 155 L HN 0.254 nan 8.230 nan 0.000 0.432 156 P HA -0.175 nan 4.420 nan 0.000 0.215 156 P C 1.860 179.154 177.300 -0.010 0.000 1.157 156 P CA 1.497 64.595 63.100 -0.003 0.000 0.863 156 P CB 0.041 31.736 31.700 -0.008 0.000 0.787 157 M N -1.518 118.072 119.600 -0.017 0.000 2.086 157 M HA -0.142 4.338 4.480 0.000 0.000 0.261 157 M C 2.143 178.436 176.300 -0.012 0.000 1.067 157 M CA 1.789 57.076 55.300 -0.022 0.000 1.116 157 M CB -1.020 31.557 32.600 -0.037 0.000 1.348 157 M HN -0.091 nan 8.290 nan 0.000 0.407 158 L N -0.172 121.048 121.223 -0.004 0.000 2.079 158 L HA -0.241 4.099 4.340 0.000 0.000 0.210 158 L C 2.543 179.417 176.870 0.006 0.000 1.081 158 L CA 1.328 56.170 54.840 0.004 0.000 0.752 158 L CB -0.539 41.528 42.059 0.014 0.000 0.896 158 L HN 0.304 nan 8.230 nan 0.000 0.433 159 K N -0.282 120.121 120.400 0.006 0.000 2.097 159 K HA -0.250 4.070 4.320 0.000 0.000 0.205 159 K C 2.183 178.783 176.600 0.001 0.000 1.050 159 K CA 1.271 57.561 56.287 0.005 0.000 0.938 159 K CB 0.055 32.557 32.500 0.004 0.000 0.718 159 K HN 0.097 nan 8.250 nan 0.000 0.442 160 Q N 0.241 120.039 119.800 -0.003 0.000 2.152 160 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 160 Q C 1.437 177.435 176.000 -0.003 0.000 0.985 160 Q CA 2.177 57.976 55.803 -0.006 0.000 0.863 160 Q CB 0.074 28.804 28.738 -0.012 0.000 0.904 160 Q HN 0.352 nan 8.270 nan 0.000 0.422 161 S N -2.049 113.650 115.700 -0.001 0.000 2.578 161 S HA 0.212 4.682 4.470 0.000 0.000 0.231 161 S C -0.339 174.266 174.600 0.008 0.000 0.994 161 S CA -0.021 58.181 58.200 0.003 0.000 0.956 161 S CB -0.266 62.936 63.200 0.003 0.000 0.870 161 S HN 0.527 nan 8.310 nan 0.000 0.494 162 N N 1.369 120.074 118.700 0.009 0.000 2.671 162 N HA -0.110 4.630 4.740 0.000 0.000 0.261 162 N C 0.298 175.818 175.510 0.016 0.000 1.053 162 N CA 0.186 53.244 53.050 0.013 0.000 0.732 162 N CB -1.237 37.258 38.487 0.013 0.000 0.887 162 N HN 0.679 nan 8.380 nan 0.000 0.546 163 G N -0.430 108.379 108.800 0.015 0.000 2.525 163 G HA2 0.682 4.642 3.960 0.000 0.000 0.287 163 G HA3 0.682 4.642 3.960 0.000 0.000 0.287 163 G C -0.418 174.492 174.900 0.017 0.000 1.350 163 G CA -0.350 44.760 45.100 0.016 0.000 1.039 163 G HN 0.206 nan 8.290 nan 0.000 0.513 164 S N -0.975 114.733 115.700 0.013 0.000 2.538 164 S HA 0.574 5.044 4.470 0.000 0.000 0.288 164 S C -0.717 173.878 174.600 -0.009 0.000 1.108 164 S CA -0.322 57.881 58.200 0.005 0.000 0.971 164 S CB 1.566 64.769 63.200 0.006 0.000 1.041 164 S HN 0.451 nan 8.310 nan 0.000 0.483 165 I N 2.035 122.592 120.570 -0.022 0.000 2.433 165 I HA 0.622 4.792 4.170 0.000 0.000 0.292 165 I C -0.141 175.917 176.117 -0.099 0.000 1.001 165 I CA -0.838 60.427 61.300 -0.059 0.000 1.119 165 I CB 1.726 39.693 38.000 -0.056 0.000 1.289 165 I HN 0.693 nan 8.210 nan 0.000 0.438 166 A N 6.586 129.336 122.820 -0.116 0.000 2.271 166 A HA 0.728 5.048 4.320 0.000 0.000 0.317 166 A C -0.647 176.834 177.584 -0.172 0.000 1.245 166 A CA -0.477 51.482 52.037 -0.130 0.000 0.857 166 A CB 0.945 19.883 19.000 -0.104 0.000 1.175 166 A HN 0.456 nan 8.150 nan 0.000 0.512 167 V N 4.756 124.555 119.914 -0.191 0.000 2.357 167 V HA 0.265 4.385 4.120 0.000 0.000 0.284 167 V C -0.344 175.704 176.094 -0.077 0.000 1.018 167 V CA -0.594 61.598 62.300 -0.180 0.000 0.841 167 V CB 1.134 32.755 31.823 -0.337 0.000 0.991 167 V HN 0.690 nan 8.190 nan 0.000 0.437 168 I N 4.215 124.791 120.570 0.009 0.000 2.337 168 I HA 0.392 4.562 4.170 0.000 0.000 0.291 168 I C 0.640 176.749 176.117 -0.012 0.000 1.046 168 I CA 0.891 62.189 61.300 -0.004 0.000 1.324 168 I CB 0.720 38.731 38.000 0.018 0.000 1.409 168 I HN 0.727 nan 8.210 nan 0.000 0.494 169 S N 4.540 120.204 115.700 -0.060 0.000 3.206 169 S HA 0.785 5.255 4.470 0.000 0.000 0.261 169 S C -0.271 174.296 174.600 -0.055 0.000 1.020 169 S CA -0.266 57.881 58.200 -0.088 0.000 1.078 169 S CB 1.619 64.754 63.200 -0.110 0.000 1.301 169 S HN 0.698 nan 8.310 nan 0.000 0.677 170 S N -1.087 114.585 115.700 -0.047 0.000 2.587 170 S HA 0.418 4.888 4.470 0.000 0.000 0.269 170 S C 0.506 175.147 174.600 0.067 0.000 1.154 170 S CA -0.579 57.644 58.200 0.037 0.000 0.824 170 S CB 0.356 63.625 63.200 0.114 0.000 1.118 170 S HN 0.611 nan 8.310 nan 0.000 0.462 171 L N 2.033 123.338 121.223 0.137 0.000 2.081 171 L HA -0.089 4.251 4.340 0.000 0.000 0.212 171 L C 2.626 179.728 176.870 0.387 0.000 1.080 171 L CA 1.921 56.915 54.840 0.257 0.000 0.754 171 L CB -0.624 41.642 42.059 0.345 0.000 0.893 171 L HN 0.842 nan 8.230 nan 0.000 0.433 172 A N -0.321 122.761 122.820 0.435 0.000 2.255 172 A HA 0.088 4.408 4.320 0.000 0.000 0.206 172 A C 1.824 179.634 177.584 0.375 0.000 1.193 172 A CA 1.079 53.438 52.037 0.536 0.000 0.794 172 A CB -0.699 18.624 19.000 0.537 0.000 0.794 172 A HN 0.457 nan 8.150 nan 0.000 0.481 173 G N -1.844 107.045 108.800 0.147 0.000 3.377 173 G HA2 0.265 4.226 3.960 0.000 0.000 0.257 173 G HA3 0.265 4.226 3.960 0.000 0.000 0.257 173 G C 1.047 175.619 174.900 -0.546 0.000 1.038 173 G CA -0.037 45.010 45.100 -0.088 0.000 0.809 173 G HN 0.242 nan 8.290 nan 0.000 0.526 174 K N -0.284 119.950 120.400 -0.277 0.000 2.548 174 K HA 0.250 4.570 4.320 0.000 0.000 0.209 174 K C 0.403 176.962 176.600 -0.068 0.000 1.420 174 K CA 0.478 56.592 56.287 -0.287 0.000 0.985 174 K CB 1.473 33.943 32.500 -0.051 0.000 1.249 174 K HN 0.332 nan 8.250 nan 0.000 0.557 175 V N -0.689 119.294 119.914 0.116 0.000 3.160 175 V HA 0.648 4.768 4.120 0.000 0.000 0.310 175 V C -0.483 175.695 176.094 0.140 0.000 1.181 175 V CA -0.887 61.484 62.300 0.119 0.000 1.047 175 V CB 1.556 33.332 31.823 -0.078 0.000 1.068 175 V HN 0.190 nan 8.190 nan 0.000 0.441 176 T N -0.182 114.358 114.554 -0.023 0.000 2.902 176 T HA 0.787 5.137 4.350 0.000 0.000 0.283 176 T C -1.126 173.425 174.700 -0.248 0.000 1.009 176 T CA -0.320 61.762 62.100 -0.030 0.000 1.051 176 T CB 1.086 69.930 68.868 -0.039 0.000 0.999 176 T HN 0.734 nan 8.240 nan 0.000 0.474 177 Y N 0.668 121.021 120.300 0.088 0.000 2.477 177 Y HA 0.521 5.071 4.550 0.000 0.000 0.347 177 Y C -2.328 173.604 175.900 0.053 0.000 0.981 177 Y CA -2.586 55.554 58.100 0.068 0.000 1.033 177 Y CB 1.390 39.895 38.460 0.076 0.000 1.245 177 Y HN 0.550 nan 8.280 nan 0.000 0.455 178 P HA 0.187 nan 4.420 nan 0.000 0.266 178 P C -0.229 177.144 177.300 0.122 0.000 1.195 178 P CA 0.296 63.468 63.100 0.121 0.000 0.768 178 P CB 0.340 32.095 31.700 0.092 0.000 0.838 179 M N -0.632 119.033 119.600 0.110 0.000 3.037 179 M HA -0.159 4.322 4.480 0.000 0.000 0.220 179 M C 0.099 176.456 176.300 0.095 0.000 0.559 179 M CA 0.648 56.009 55.300 0.101 0.000 0.838 179 M CB -2.141 30.499 32.600 0.068 0.000 2.985 179 M HN 0.237 nan 8.290 nan 0.000 0.320 180 V N -3.520 116.465 119.914 0.118 0.000 2.771 180 V HA 0.775 4.895 4.120 0.000 0.000 0.355 180 V C 1.250 177.453 176.094 0.183 0.000 1.289 180 V CA 0.233 62.609 62.300 0.128 0.000 1.231 180 V CB 0.219 32.099 31.823 0.096 0.000 1.396 180 V HN 0.364 nan 8.190 nan 0.000 0.628 181 A N 2.048 124.949 122.820 0.136 0.000 1.842 181 A HA -0.012 4.308 4.320 0.000 0.000 0.217 181 A C 0.418 178.012 177.584 0.016 0.000 1.206 181 A CA 2.625 54.678 52.037 0.027 0.000 0.630 181 A CB -1.852 17.097 19.000 -0.085 0.000 0.839 181 A HN 0.629 nan 8.150 nan 0.000 0.447 182 P HA -0.191 nan 4.420 nan 0.000 0.216 182 P C 1.496 178.852 177.300 0.093 0.000 1.150 182 P CA 1.472 64.604 63.100 0.054 0.000 0.843 182 P CB -0.214 31.562 31.700 0.127 0.000 0.787 183 Y N 0.732 121.045 120.300 0.022 0.000 2.097 183 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 183 Y C 2.360 178.285 175.900 0.043 0.000 1.152 183 Y CA 2.138 60.255 58.100 0.029 0.000 1.136 183 Y CB -0.834 37.651 38.460 0.042 0.000 0.975 183 Y HN -0.123 nan 8.280 nan 0.000 0.498 184 S N 0.657 116.463 115.700 0.177 0.000 2.359 184 S HA -0.274 4.196 4.470 0.000 0.000 0.224 184 S C 2.292 176.926 174.600 0.058 0.000 1.035 184 S CA 1.241 59.521 58.200 0.132 0.000 1.018 184 S CB -1.073 62.209 63.200 0.138 0.000 0.876 184 S HN 0.665 nan 8.310 nan 0.000 0.448 185 A N 2.080 124.859 122.820 -0.068 0.000 1.892 185 A HA -0.194 4.127 4.320 0.000 0.000 0.218 185 A C 2.431 179.953 177.584 -0.104 0.000 1.188 185 A CA 2.433 54.394 52.037 -0.127 0.000 0.631 185 A CB -1.198 17.706 19.000 -0.161 0.000 0.822 185 A HN 0.663 nan 8.150 nan 0.000 0.447 186 S N -0.638 114.989 115.700 -0.121 0.000 2.383 186 S HA -0.138 4.332 4.470 0.000 0.000 0.227 186 S C 1.884 176.389 174.600 -0.158 0.000 1.026 186 S CA 1.309 59.413 58.200 -0.161 0.000 0.981 186 S CB -0.237 62.893 63.200 -0.117 0.000 0.818 186 S HN 0.450 nan 8.310 nan 0.000 0.472 187 K N 0.740 121.040 120.400 -0.166 0.000 2.057 187 K HA 0.123 4.443 4.320 0.000 0.000 0.206 187 K C 1.724 178.313 176.600 -0.018 0.000 1.050 187 K CA 0.868 57.070 56.287 -0.142 0.000 0.935 187 K CB -0.814 31.553 32.500 -0.223 0.000 0.715 187 K HN 0.434 nan 8.250 nan 0.000 0.439 188 F N 1.568 121.437 119.950 -0.135 0.000 2.095 188 F HA -0.219 4.308 4.527 0.000 0.000 0.298 188 F C 2.478 178.208 175.800 -0.117 0.000 1.104 188 F CA 1.480 59.423 58.000 -0.095 0.000 1.232 188 F CB -0.807 38.136 39.000 -0.094 0.000 0.987 188 F HN 0.040 nan 8.300 nan 0.000 0.475 189 A N -0.007 122.784 122.820 -0.049 0.000 1.940 189 A HA -0.184 4.136 4.320 0.000 0.000 0.219 189 A C 2.281 179.820 177.584 -0.076 0.000 1.176 189 A CA 1.652 53.493 52.037 -0.326 0.000 0.631 189 A CB -1.153 17.248 19.000 -0.998 0.000 0.814 189 A HN 0.416 nan 8.150 nan 0.000 0.446 190 L N -0.708 120.582 121.223 0.113 0.000 2.046 190 L HA -0.206 4.134 4.340 0.000 0.000 0.208 190 L C 2.463 179.579 176.870 0.410 0.000 1.077 190 L CA 1.680 56.792 54.840 0.453 0.000 0.747 190 L CB -0.536 41.687 42.059 0.273 0.000 0.896 190 L HN 0.398 nan 8.230 nan 0.000 0.432 191 D N 0.016 120.511 120.400 0.160 0.000 2.097 191 D HA -0.137 4.503 4.640 0.000 0.000 0.195 191 D C 2.097 178.469 176.300 0.119 0.000 0.989 191 D CA 1.488 55.542 54.000 0.091 0.000 0.827 191 D CB -0.190 40.567 40.800 -0.071 0.000 0.966 191 D HN 0.201 nan 8.370 nan 0.000 0.456 192 G N -0.350 108.512 108.800 0.103 0.000 2.491 192 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 192 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 192 G C 1.637 176.624 174.900 0.144 0.000 1.180 192 G CA 0.862 46.024 45.100 0.103 0.000 0.774 192 G HN 0.347 nan 8.290 nan 0.000 0.562 193 F N 0.533 120.519 119.950 0.061 0.000 2.075 193 F HA 0.099 4.626 4.527 0.000 0.000 0.297 193 F C 2.244 177.985 175.800 -0.098 0.000 1.113 193 F CA 1.183 59.173 58.000 -0.016 0.000 1.218 193 F CB -0.293 38.719 39.000 0.020 0.000 0.984 193 F HN 0.098 nan 8.300 nan 0.000 0.472 194 F N -0.058 119.972 119.950 0.133 0.000 2.558 194 F HA -0.041 4.486 4.527 0.000 0.000 0.298 194 F C 2.521 178.284 175.800 -0.063 0.000 1.119 194 F CA 1.051 59.051 58.000 -0.001 0.000 1.451 194 F CB -0.821 38.262 39.000 0.138 0.000 1.091 194 F HN -0.114 nan 8.300 nan 0.000 0.563 195 S N -1.018 114.745 115.700 0.106 0.000 2.406 195 S HA -0.119 4.351 4.470 0.000 0.000 0.228 195 S C 2.101 176.677 174.600 -0.041 0.000 1.020 195 S CA 1.524 59.743 58.200 0.031 0.000 0.965 195 S CB -0.396 62.821 63.200 0.028 0.000 0.798 195 S HN 0.326 nan 8.310 nan 0.000 0.488 196 T N 2.943 117.438 114.554 -0.099 0.000 2.770 196 T HA 0.074 4.424 4.350 0.000 0.000 0.263 196 T C 1.754 176.331 174.700 -0.205 0.000 1.039 196 T CA 0.734 62.746 62.100 -0.147 0.000 1.142 196 T CB -0.247 68.526 68.868 -0.159 0.000 0.868 196 T HN 0.209 nan 8.240 nan 0.000 0.435 197 I N 1.600 121.971 120.570 -0.333 0.000 2.248 197 I HA -0.167 4.003 4.170 0.000 0.000 0.248 197 I C 2.584 178.632 176.117 -0.114 0.000 1.107 197 I CA 1.394 62.521 61.300 -0.288 0.000 1.373 197 I CB -0.986 36.789 38.000 -0.374 0.000 1.055 197 I HN 0.255 nan 8.210 nan 0.000 0.418 198 R N 0.596 121.063 120.500 -0.053 0.000 2.081 198 R HA -0.156 4.184 4.340 0.000 0.000 0.235 198 R C 2.217 178.508 176.300 -0.014 0.000 1.131 198 R CA 2.090 58.186 56.100 -0.007 0.000 0.960 198 R CB -0.157 30.148 30.300 0.008 0.000 0.856 198 R HN 0.264 nan 8.270 nan 0.000 0.436 199 T N 0.908 115.431 114.554 -0.052 0.000 2.821 199 T HA -0.070 4.281 4.350 0.000 0.000 0.267 199 T C 1.376 176.028 174.700 -0.080 0.000 1.046 199 T CA 1.385 63.456 62.100 -0.048 0.000 1.139 199 T CB -0.039 68.768 68.868 -0.103 0.000 0.871 199 T HN 0.443 nan 8.240 nan 0.000 0.454 200 E N 0.991 121.106 120.200 -0.141 0.000 2.072 200 E HA -0.028 4.322 4.350 0.000 0.000 0.191 200 E C 2.215 178.744 176.600 -0.118 0.000 0.985 200 E CA 0.783 57.073 56.400 -0.184 0.000 0.801 200 E CB -0.313 29.296 29.700 -0.151 0.000 0.750 200 E HN 0.409 nan 8.360 nan 0.000 0.452 201 L N 0.379 121.568 121.223 -0.055 0.000 2.079 201 L HA -0.220 4.120 4.340 0.000 0.000 0.210 201 L C 2.591 179.457 176.870 -0.007 0.000 1.081 201 L CA 1.248 56.075 54.840 -0.022 0.000 0.752 201 L CB -0.487 41.577 42.059 0.009 0.000 0.896 201 L HN 0.210 nan 8.230 nan 0.000 0.433 202 Y N 1.528 121.768 120.300 -0.100 0.000 2.109 202 Y HA -0.242 4.308 4.550 0.000 0.000 0.285 202 Y C 2.491 178.325 175.900 -0.110 0.000 1.131 202 Y CA 1.908 59.953 58.100 -0.090 0.000 1.121 202 Y CB -0.373 38.033 38.460 -0.090 0.000 0.987 202 Y HN 0.152 nan 8.280 nan 0.000 0.495 203 I N -0.753 119.567 120.570 -0.416 0.000 2.335 203 I HA -0.199 3.971 4.170 0.000 0.000 0.251 203 I C 1.842 177.760 176.117 -0.332 0.000 1.129 203 I CA 2.067 63.045 61.300 -0.537 0.000 1.402 203 I CB -1.354 36.275 38.000 -0.618 0.000 1.069 203 I HN 0.415 nan 8.210 nan 0.000 0.424 204 T N -2.230 112.194 114.554 -0.216 0.000 3.129 204 T HA 0.193 4.543 4.350 0.000 0.000 0.251 204 T C 0.845 175.484 174.700 -0.102 0.000 1.117 204 T CA -0.115 61.925 62.100 -0.099 0.000 1.034 204 T CB -0.306 68.536 68.868 -0.043 0.000 0.968 204 T HN 0.511 nan 8.240 nan 0.000 0.526 205 K N 0.019 120.320 120.400 -0.166 0.000 3.160 205 K HA -0.117 4.203 4.320 0.000 0.000 0.280 205 K C -0.546 176.020 176.600 -0.057 0.000 1.154 205 K CA 0.239 56.451 56.287 -0.124 0.000 0.822 205 K CB -2.212 30.228 32.500 -0.099 0.000 1.239 205 K HN 0.397 nan 8.250 nan 0.000 0.489 206 V N 1.545 121.434 119.914 -0.041 0.000 2.488 206 V HA 0.055 4.175 4.120 0.000 0.000 0.277 206 V C 0.805 176.902 176.094 0.004 0.000 1.046 206 V CA -0.398 61.894 62.300 -0.014 0.000 0.986 206 V CB 1.320 33.138 31.823 -0.009 0.000 0.989 206 V HN 0.191 nan 8.190 nan 0.000 0.475 207 N N 4.514 123.219 118.700 0.008 0.000 3.331 207 N HA 0.222 4.962 4.740 0.000 0.000 0.303 207 N C -0.826 174.696 175.510 0.021 0.000 1.326 207 N CA 0.093 53.154 53.050 0.018 0.000 1.207 207 N CB 0.182 38.678 38.487 0.015 0.000 1.477 207 N HN 0.467 nan 8.380 nan 0.000 0.541 208 V N 1.042 120.970 119.914 0.024 0.000 2.448 208 V HA 0.434 4.554 4.120 0.000 0.000 0.295 208 V C 0.027 176.139 176.094 0.031 0.000 1.025 208 V CA -0.933 61.383 62.300 0.026 0.000 0.859 208 V CB 1.573 33.413 31.823 0.029 0.000 0.988 208 V HN 0.500 nan 8.190 nan 0.000 0.431 209 S N 5.732 121.447 115.700 0.025 0.000 2.578 209 S HA 0.806 5.277 4.470 0.000 0.000 0.283 209 S C -0.662 173.946 174.600 0.013 0.000 1.195 209 S CA -0.654 57.558 58.200 0.020 0.000 1.050 209 S CB 1.402 64.611 63.200 0.015 0.000 1.012 209 S HN 0.517 nan 8.310 nan 0.000 0.511 210 I N 1.932 122.508 120.570 0.010 0.000 2.468 210 I HA 0.290 4.460 4.170 0.000 0.000 0.285 210 I C -0.702 175.399 176.117 -0.026 0.000 1.039 210 I CA -0.474 60.825 61.300 -0.002 0.000 1.074 210 I CB 2.295 40.326 38.000 0.051 0.000 1.228 210 I HN 0.603 nan 8.210 nan 0.000 0.436 211 T N 6.705 121.222 114.554 -0.061 0.000 2.770 211 T HA 0.422 4.772 4.350 0.000 0.000 0.283 211 T C -0.470 174.169 174.700 -0.101 0.000 0.988 211 T CA -0.384 61.674 62.100 -0.070 0.000 0.957 211 T CB 1.538 70.363 68.868 -0.072 0.000 0.930 211 T HN 0.242 nan 8.240 nan 0.000 0.443 212 L N 4.158 125.324 121.223 -0.095 0.000 2.276 212 L HA 0.494 4.834 4.340 0.000 0.000 0.286 212 L C -0.728 176.041 176.870 -0.169 0.000 1.061 212 L CA -0.375 54.392 54.840 -0.122 0.000 0.807 212 L CB 0.114 42.111 42.059 -0.103 0.000 1.177 212 L HN 0.748 nan 8.230 nan 0.000 0.429 213 C N 5.324 124.528 119.300 -0.160 0.000 2.239 213 C HA 0.510 4.970 4.460 0.000 0.000 0.323 213 C C 0.020 174.902 174.990 -0.180 0.000 1.205 213 C CA -1.123 57.795 59.018 -0.167 0.000 1.584 213 C CB 0.213 27.882 27.740 -0.119 0.000 2.201 213 C HN 0.540 nan 8.230 nan 0.000 0.475 214 V N 5.770 125.508 119.914 -0.292 0.000 2.333 214 V HA 0.371 4.491 4.120 0.000 0.000 0.274 214 V C -0.190 175.853 176.094 -0.086 0.000 1.028 214 V CA -0.159 61.984 62.300 -0.262 0.000 0.851 214 V CB 0.647 32.129 31.823 -0.568 0.000 1.000 214 V HN 0.569 nan 8.190 nan 0.000 0.456 215 L N 4.352 125.578 121.223 0.005 0.000 2.334 215 L HA 0.825 5.165 4.340 0.000 0.000 0.273 215 L C 0.805 177.720 176.870 0.076 0.000 1.013 215 L CA 0.278 55.170 54.840 0.088 0.000 0.816 215 L CB 1.546 43.664 42.059 0.097 0.000 1.278 215 L HN 0.648 nan 8.230 nan 0.000 0.431 216 G N 0.967 109.805 108.800 0.064 0.000 2.531 216 G HA2 0.428 4.388 3.960 0.000 0.000 0.281 216 G HA3 0.428 4.388 3.960 0.000 0.000 0.281 216 G C -0.745 174.162 174.900 0.012 0.000 1.382 216 G CA -0.740 44.370 45.100 0.017 0.000 1.045 216 G HN 0.515 nan 8.290 nan 0.000 0.533 217 L N 0.428 121.635 121.223 -0.027 0.000 2.559 217 L HA 0.192 4.532 4.340 0.000 0.000 0.274 217 L C -0.364 176.517 176.870 0.019 0.000 1.205 217 L CA 0.064 54.892 54.840 -0.021 0.000 0.907 217 L CB -0.176 41.858 42.059 -0.041 0.000 1.153 217 L HN 0.131 nan 8.230 nan 0.000 0.490 218 I N 3.783 124.376 120.570 0.038 0.000 2.603 218 I HA 0.231 4.401 4.170 0.000 0.000 0.300 218 I C 0.084 176.224 176.117 0.038 0.000 1.017 218 I CA -0.810 60.531 61.300 0.068 0.000 1.098 218 I CB 1.499 39.551 38.000 0.086 0.000 1.279 218 I HN 0.639 nan 8.210 nan 0.000 0.437 219 D N 1.234 121.660 120.400 0.043 0.000 3.032 219 D HA 0.054 4.694 4.640 0.000 0.000 0.241 219 D C 0.541 176.854 176.300 0.022 0.000 1.196 219 D CA -0.418 53.598 54.000 0.028 0.000 0.927 219 D CB -0.465 40.354 40.800 0.031 0.000 1.129 219 D HN 0.574 nan 8.370 nan 0.000 0.458 220 T N -2.713 111.851 114.554 0.017 0.000 2.910 220 T HA 0.164 4.515 4.350 0.000 0.000 0.293 220 T C 1.265 175.968 174.700 0.005 0.000 1.015 220 T CA -0.609 61.497 62.100 0.010 0.000 1.094 220 T CB 1.572 70.444 68.868 0.007 0.000 0.968 220 T HN 0.289 nan 8.240 nan 0.000 0.521 221 E N 1.833 122.035 120.200 0.004 0.000 2.077 221 E HA -0.121 4.229 4.350 0.000 0.000 0.193 221 E C 1.870 178.468 176.600 -0.004 0.000 0.989 221 E CA 1.584 57.985 56.400 0.002 0.000 0.800 221 E CB -1.175 28.527 29.700 0.003 0.000 0.746 221 E HN 0.665 nan 8.360 nan 0.000 0.452 222 T N 0.446 114.997 114.554 -0.005 0.000 2.746 222 T HA -0.120 4.231 4.350 0.000 0.000 0.267 222 T C 1.967 176.656 174.700 -0.018 0.000 1.039 222 T CA 1.632 63.727 62.100 -0.009 0.000 1.142 222 T CB -0.422 68.444 68.868 -0.004 0.000 0.866 222 T HN 0.433 nan 8.240 nan 0.000 0.444 223 A N 1.190 123.999 122.820 -0.018 0.000 1.970 223 A HA 0.071 4.391 4.320 0.000 0.000 0.216 223 A C 2.200 179.766 177.584 -0.030 0.000 1.170 223 A CA 0.959 52.976 52.037 -0.032 0.000 0.645 223 A CB -0.391 18.593 19.000 -0.027 0.000 0.816 223 A HN 0.284 nan 8.150 nan 0.000 0.447 224 M N -0.261 119.328 119.600 -0.017 0.000 2.319 224 M HA -0.001 4.479 4.480 0.000 0.000 0.265 224 M C 1.945 178.236 176.300 -0.015 0.000 1.068 224 M CA 1.216 56.507 55.300 -0.014 0.000 1.118 224 M CB -0.876 31.721 32.600 -0.005 0.000 1.395 224 M HN 0.478 nan 8.290 nan 0.000 0.435 225 K N 0.426 120.817 120.400 -0.015 0.000 2.167 225 K HA 0.028 4.348 4.320 0.000 0.000 0.203 225 K C 1.803 178.391 176.600 -0.020 0.000 1.052 225 K CA 1.170 57.449 56.287 -0.014 0.000 0.956 225 K CB 0.177 32.671 32.500 -0.011 0.000 0.735 225 K HN 0.190 nan 8.250 nan 0.000 0.451 226 A N 1.169 123.971 122.820 -0.029 0.000 1.897 226 A HA -0.084 4.236 4.320 0.000 0.000 0.215 226 A C 2.082 179.642 177.584 -0.039 0.000 1.181 226 A CA 1.608 53.622 52.037 -0.038 0.000 0.620 226 A CB -0.525 18.440 19.000 -0.058 0.000 0.821 226 A HN 0.238 nan 8.150 nan 0.000 0.443 227 V N -2.487 117.403 119.914 -0.041 0.000 3.306 227 V HA 0.110 4.230 4.120 0.000 0.000 0.264 227 V C 1.167 177.246 176.094 -0.025 0.000 1.149 227 V CA 0.628 62.905 62.300 -0.039 0.000 1.143 227 V CB -1.269 30.527 31.823 -0.045 0.000 0.767 227 V HN 0.351 nan 8.190 nan 0.000 0.476 228 S N 1.241 116.929 115.700 -0.020 0.000 2.575 228 S HA 0.375 4.845 4.470 0.000 0.000 0.295 228 S C 1.605 176.198 174.600 -0.011 0.000 1.267 228 S CA 0.998 59.190 58.200 -0.013 0.000 1.074 228 S CB -0.240 62.953 63.200 -0.011 0.000 0.829 228 S HN 1.937 nan 8.310 nan 0.000 0.497 229 G N 4.431 113.226 108.800 -0.008 0.000 2.257 229 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 229 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 229 G C 0.671 175.568 174.900 -0.006 0.000 0.984 229 G CA 0.588 45.684 45.100 -0.006 0.000 0.626 229 G HN 0.644 nan 8.290 nan 0.000 0.540 230 I N -0.538 120.027 120.570 -0.008 0.000 3.136 230 I HA 0.284 4.454 4.170 0.000 0.000 0.262 230 I C 1.039 177.153 176.117 -0.004 0.000 1.132 230 I CA 0.699 61.996 61.300 -0.006 0.000 1.450 230 I CB -0.434 37.561 38.000 -0.009 0.000 1.315 230 I HN 0.028 nan 8.210 nan 0.000 0.460 231 V N 3.274 123.181 119.914 -0.011 0.000 2.444 231 V HA 0.274 4.394 4.120 0.000 0.000 0.294 231 V C -0.958 175.128 176.094 -0.012 0.000 1.022 231 V CA -0.685 61.608 62.300 -0.011 0.000 0.850 231 V CB 1.592 33.398 31.823 -0.028 0.000 0.992 231 V HN 0.510 nan 8.190 nan 0.000 0.426 232 N N 3.548 122.246 118.700 -0.004 0.000 2.707 232 N HA 0.720 5.460 4.740 0.000 0.000 0.235 232 N C -0.660 174.849 175.510 -0.003 0.000 1.028 232 N CA -0.289 52.759 53.050 -0.004 0.000 0.906 232 N CB 1.822 40.309 38.487 0.000 0.000 1.131 232 N HN 0.749 nan 8.380 nan 0.000 0.509 233 A N 1.652 124.466 122.820 -0.010 0.000 2.498 233 A HA 0.520 4.840 4.320 0.000 0.000 0.298 233 A C -0.676 176.901 177.584 -0.012 0.000 1.075 233 A CA -0.898 51.133 52.037 -0.010 0.000 0.714 233 A CB 1.149 20.138 19.000 -0.019 0.000 1.299 233 A HN 0.590 nan 8.150 nan 0.000 0.407 234 Q N 0.860 120.654 119.800 -0.011 0.000 2.271 234 Q HA 0.430 4.770 4.340 0.000 0.000 0.273 234 Q C 0.323 176.313 176.000 -0.017 0.000 1.051 234 Q CA 0.220 56.016 55.803 -0.012 0.000 0.901 234 Q CB 0.943 29.673 28.738 -0.013 0.000 1.174 234 Q HN 0.828 nan 8.270 nan 0.000 0.385 235 A N 2.766 125.581 122.820 -0.008 0.000 2.316 235 A HA 0.496 4.816 4.320 0.000 0.000 0.284 235 A C -0.217 177.371 177.584 0.008 0.000 1.115 235 A CA -0.516 51.520 52.037 -0.001 0.000 0.812 235 A CB 0.920 19.925 19.000 0.008 0.000 1.064 235 A HN 0.654 nan 8.150 nan 0.000 0.489 236 S N 2.222 117.936 115.700 0.023 0.000 2.654 236 S HA 0.634 5.104 4.470 0.000 0.000 0.283 236 S C -2.613 172.069 174.600 0.136 0.000 1.180 236 S CA -1.067 57.170 58.200 0.062 0.000 1.021 236 S CB 1.127 64.326 63.200 -0.001 0.000 1.018 236 S HN 0.665 nan 8.310 nan 0.000 0.532 237 P HA 0.201 nan 4.420 nan 0.000 0.281 237 P C -0.028 177.336 177.300 0.105 0.000 1.252 237 P CA -0.472 62.699 63.100 0.119 0.000 0.778 237 P CB 0.594 32.357 31.700 0.106 0.000 0.895 238 K N 2.157 122.594 120.400 0.061 0.000 2.211 238 K HA -0.152 4.168 4.320 0.000 0.000 0.203 238 K C 1.070 177.655 176.600 -0.025 0.000 1.050 238 K CA 1.336 57.630 56.287 0.012 0.000 0.945 238 K CB -0.302 32.207 32.500 0.015 0.000 0.732 238 K HN 0.206 nan 8.250 nan 0.000 0.451 239 E N 1.661 121.886 120.200 0.042 0.000 2.051 239 E HA -0.178 4.172 4.350 0.000 0.000 0.192 239 E C 2.023 178.602 176.600 -0.035 0.000 0.991 239 E CA 1.418 57.884 56.400 0.110 0.000 0.799 239 E CB -0.040 29.770 29.700 0.185 0.000 0.748 239 E HN 0.466 nan 8.360 nan 0.000 0.449 240 E N -0.043 120.137 120.200 -0.034 0.000 2.072 240 E HA -0.181 4.169 4.350 0.000 0.000 0.190 240 E C 2.069 178.413 176.600 -0.427 0.000 0.982 240 E CA 1.006 57.340 56.400 -0.110 0.000 0.803 240 E CB -0.125 29.605 29.700 0.049 0.000 0.755 240 E HN 0.347 nan 8.360 nan 0.000 0.453 241 C N 0.687 119.638 119.300 -0.583 0.000 2.398 241 C HA -0.148 4.312 4.460 0.000 0.000 0.276 241 C C 2.891 177.535 174.990 -0.578 0.000 1.222 241 C CA 1.571 60.010 59.018 -0.966 0.000 1.746 241 C CB -1.158 26.296 27.740 -0.476 0.000 2.039 241 C HN 0.574 nan 8.230 nan 0.000 0.470 242 A N 0.045 122.606 122.820 -0.431 0.000 1.883 242 A HA -0.141 4.179 4.320 0.000 0.000 0.217 242 A C 2.112 179.400 177.584 -0.493 0.000 1.186 242 A CA 2.051 53.830 52.037 -0.429 0.000 0.624 242 A CB -0.916 17.791 19.000 -0.489 0.000 0.822 242 A HN 0.652 nan 8.150 nan 0.000 0.444 243 L N -0.169 120.708 121.223 -0.577 0.000 1.994 243 L HA -0.133 4.207 4.340 0.000 0.000 0.208 243 L C 2.252 178.904 176.870 -0.363 0.000 1.071 243 L CA 2.335 56.923 54.840 -0.420 0.000 0.745 243 L CB -0.818 41.103 42.059 -0.230 0.000 0.892 243 L HN 0.374 nan 8.230 nan 0.000 0.431 244 E N -0.077 119.905 120.200 -0.364 0.000 2.130 244 E HA -0.241 4.109 4.350 0.000 0.000 0.196 244 E C 2.347 178.775 176.600 -0.287 0.000 0.998 244 E CA 1.803 58.018 56.400 -0.309 0.000 0.806 244 E CB -0.383 29.116 29.700 -0.334 0.000 0.738 244 E HN 0.600 nan 8.360 nan 0.000 0.459 245 I N 0.592 120.982 120.570 -0.300 0.000 2.252 245 I HA -0.240 3.930 4.170 0.000 0.000 0.245 245 I C 2.400 178.383 176.117 -0.223 0.000 1.102 245 I CA 0.836 61.999 61.300 -0.228 0.000 1.385 245 I CB -0.199 37.677 38.000 -0.207 0.000 1.064 245 I HN 0.043 nan 8.210 nan 0.000 0.414 246 I N 0.634 121.044 120.570 -0.266 0.000 2.252 246 I HA -0.258 3.912 4.170 0.000 0.000 0.245 246 I C 2.410 178.293 176.117 -0.389 0.000 1.102 246 I CA 1.387 62.538 61.300 -0.249 0.000 1.385 246 I CB -0.309 37.572 38.000 -0.198 0.000 1.064 246 I HN 0.157 nan 8.210 nan 0.000 0.414 247 K N 0.747 120.766 120.400 -0.635 0.000 2.097 247 K HA -0.076 4.244 4.320 0.000 0.000 0.205 247 K C 2.150 178.525 176.600 -0.375 0.000 1.050 247 K CA 1.435 57.154 56.287 -0.947 0.000 0.938 247 K CB -0.415 31.546 32.500 -0.899 0.000 0.718 247 K HN 0.402 nan 8.250 nan 0.000 0.442 248 G N 0.456 109.112 108.800 -0.240 0.000 2.421 248 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 248 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 248 G C 1.435 176.286 174.900 -0.082 0.000 1.143 248 G CA 0.886 45.915 45.100 -0.119 0.000 0.784 248 G HN 0.182 nan 8.290 nan 0.000 0.541 249 T N 1.668 116.162 114.554 -0.100 0.000 2.732 249 T HA 0.073 4.423 4.350 0.000 0.000 0.261 249 T C 2.865 177.556 174.700 -0.016 0.000 1.040 249 T CA 1.365 63.429 62.100 -0.060 0.000 1.145 249 T CB -0.384 68.442 68.868 -0.070 0.000 0.866 249 T HN 0.327 nan 8.240 nan 0.000 0.427 250 A N 1.466 124.287 122.820 0.002 0.000 1.908 250 A HA -0.002 4.319 4.320 0.000 0.000 0.218 250 A C 2.132 179.776 177.584 0.101 0.000 1.181 250 A CA 1.277 53.370 52.037 0.094 0.000 0.627 250 A CB -0.911 18.237 19.000 0.248 0.000 0.818 250 A HN 0.502 nan 8.150 nan 0.000 0.445 251 L N -1.782 119.493 121.223 0.087 0.000 2.610 251 L HA 0.041 4.381 4.340 0.000 0.000 0.232 251 L C 0.638 177.532 176.870 0.039 0.000 1.149 251 L CA 0.294 55.183 54.840 0.081 0.000 0.872 251 L CB -0.279 41.827 42.059 0.079 0.000 0.992 251 L HN 0.425 nan 8.230 nan 0.000 0.447 252 R N -0.311 120.203 120.500 0.023 0.000 3.656 252 R HA -0.145 4.195 4.340 0.000 0.000 0.297 252 R C -0.146 176.155 176.300 0.002 0.000 1.166 252 R CA 0.513 56.620 56.100 0.012 0.000 0.799 252 R CB -1.798 28.515 30.300 0.021 0.000 1.285 252 R HN 0.349 nan 8.270 nan 0.000 0.477 253 K N -0.097 120.300 120.400 -0.004 0.000 2.270 253 K HA 0.198 4.518 4.320 0.000 0.000 0.276 253 K C 1.084 177.676 176.600 -0.013 0.000 1.023 253 K CA -0.143 56.141 56.287 -0.006 0.000 0.955 253 K CB 0.945 33.444 32.500 -0.002 0.000 0.975 253 K HN -0.020 nan 8.250 nan 0.000 0.471 254 S N 1.703 117.397 115.700 -0.009 0.000 2.383 254 S HA -0.096 4.374 4.470 0.000 0.000 0.227 254 S C -0.043 174.549 174.600 -0.013 0.000 1.026 254 S CA 1.201 59.394 58.200 -0.013 0.000 0.981 254 S CB 0.037 63.228 63.200 -0.015 0.000 0.818 254 S HN 0.544 nan 8.310 nan 0.000 0.472 255 E N -0.214 119.991 120.200 0.008 0.000 2.343 255 E HA 0.470 4.820 4.350 0.000 0.000 0.278 255 E C -1.739 174.862 176.600 0.002 0.000 0.910 255 E CA -0.461 55.924 56.400 -0.025 0.000 0.757 255 E CB 2.561 32.280 29.700 0.032 0.000 1.218 255 E HN -0.125 nan 8.360 nan 0.000 0.435 256 V N 2.878 122.731 119.914 -0.103 0.000 2.384 256 V HA 0.323 4.444 4.120 0.000 0.000 0.287 256 V C -1.312 174.702 176.094 -0.135 0.000 1.020 256 V CA -0.667 61.609 62.300 -0.040 0.000 0.850 256 V CB 0.531 32.315 31.823 -0.065 0.000 0.987 256 V HN 0.560 nan 8.190 nan 0.000 0.436 257 Y N 4.565 124.887 120.300 0.037 0.000 2.331 257 Y HA 0.537 5.088 4.550 0.000 0.000 0.338 257 Y C -0.538 175.429 175.900 0.112 0.000 0.976 257 Y CA -0.687 57.446 58.100 0.054 0.000 1.137 257 Y CB 1.491 39.964 38.460 0.022 0.000 1.172 257 Y HN 0.652 nan 8.280 nan 0.000 0.478 258 Y N 3.658 124.003 120.300 0.075 0.000 2.402 258 Y HA 0.519 5.069 4.550 0.000 0.000 0.325 258 Y C -1.586 174.340 175.900 0.044 0.000 1.009 258 Y CA -0.951 57.174 58.100 0.042 0.000 1.278 258 Y CB 0.820 39.276 38.460 -0.007 0.000 1.105 258 Y HN 0.693 nan 8.280 nan 0.000 0.476 259 D N 3.111 123.278 120.400 -0.388 0.000 2.602 259 D HA 0.226 4.866 4.640 0.000 0.000 0.236 259 D C 0.429 176.544 176.300 -0.308 0.000 1.209 259 D CA -0.514 53.310 54.000 -0.293 0.000 0.831 259 D CB 2.188 42.949 40.800 -0.064 0.000 1.478 259 D HN 0.335 nan 8.370 nan 0.000 0.438 260 K N 0.554 120.821 120.400 -0.221 0.000 2.103 260 K HA -0.013 4.307 4.320 0.000 0.000 0.207 260 K C 0.457 176.999 176.600 -0.097 0.000 1.048 260 K CA 0.977 57.172 56.287 -0.154 0.000 0.930 260 K CB -0.254 32.190 32.500 -0.092 0.000 0.716 260 K HN 0.186 nan 8.250 nan 0.000 0.444 261 S N 0.656 116.316 115.700 -0.067 0.000 2.528 261 S HA 0.186 4.656 4.470 0.000 0.000 0.277 261 S C -1.709 172.866 174.600 -0.040 0.000 1.297 261 S CA -1.420 56.757 58.200 -0.038 0.000 1.052 261 S CB 0.815 64.007 63.200 -0.014 0.000 0.917 261 S HN 0.166 nan 8.310 nan 0.000 0.492 262 P HA 0.002 nan 4.420 nan 0.000 0.223 262 P C 0.916 178.198 177.300 -0.031 0.000 1.151 262 P CA 0.482 63.565 63.100 -0.030 0.000 0.787 262 P CB 0.039 31.725 31.700 -0.023 0.000 0.788 263 L N -0.669 120.539 121.223 -0.025 0.000 2.610 263 L HA 0.064 4.404 4.340 0.000 0.000 0.232 263 L C 2.273 179.125 176.870 -0.029 0.000 1.149 263 L CA 1.366 56.191 54.840 -0.026 0.000 0.872 263 L CB -1.558 40.492 42.059 -0.015 0.000 0.992 263 L HN -0.058 nan 8.230 nan 0.000 0.447 264 T N 0.430 114.970 114.554 -0.025 0.000 2.735 264 T HA -0.004 4.347 4.350 0.000 0.000 0.256 264 T C -0.531 174.123 174.700 -0.077 0.000 1.042 264 T CA 1.166 63.261 62.100 -0.009 0.000 1.147 264 T CB -0.658 68.232 68.868 0.037 0.000 0.865 264 T HN 0.207 nan 8.240 nan 0.000 0.421 265 P HA 0.002 nan 4.420 nan 0.000 0.220 265 P C 1.636 178.717 177.300 -0.364 0.000 1.148 265 P CA 1.016 63.867 63.100 -0.416 0.000 0.803 265 P CB -0.447 31.086 31.700 -0.280 0.000 0.782 266 I N -3.750 116.706 120.570 -0.190 0.000 2.406 266 I HA -0.063 4.107 4.170 0.000 0.000 0.249 266 I C 2.314 178.360 176.117 -0.118 0.000 1.122 266 I CA 0.978 62.193 61.300 -0.142 0.000 1.431 266 I CB -1.183 36.765 38.000 -0.087 0.000 1.087 266 I HN -0.197 nan 8.210 nan 0.000 0.424 267 L N 0.796 121.962 121.223 -0.095 0.000 2.465 267 L HA 0.060 4.400 4.340 0.000 0.000 0.224 267 L C 1.918 178.749 176.870 -0.064 0.000 1.145 267 L CA 0.786 55.590 54.840 -0.060 0.000 0.834 267 L CB 0.088 42.129 42.059 -0.030 0.000 0.944 267 L HN 0.365 nan 8.230 nan 0.000 0.451 268 L N -1.943 119.204 121.223 -0.126 0.000 2.858 268 L HA 0.205 4.545 4.340 0.000 0.000 0.251 268 L C 2.138 178.907 176.870 -0.169 0.000 1.149 268 L CA 0.064 54.843 54.840 -0.100 0.000 0.955 268 L CB 0.230 42.285 42.059 -0.007 0.000 1.289 268 L HN 0.124 nan 8.230 nan 0.000 0.542 269 G N 0.154 108.828 108.800 -0.211 0.000 2.418 269 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 269 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 269 G C 0.695 175.551 174.900 -0.073 0.000 1.158 269 G CA 0.566 45.556 45.100 -0.184 0.000 0.771 269 G HN 0.632 nan 8.290 nan 0.000 0.545 270 N N 0.042 118.715 118.700 -0.046 0.000 2.608 270 N HA -0.140 4.600 4.740 0.000 0.000 0.273 270 N C -1.333 174.175 175.510 -0.004 0.000 1.133 270 N CA 0.147 53.190 53.050 -0.011 0.000 0.726 270 N CB 0.257 38.748 38.487 0.007 0.000 0.890 270 N HN 0.239 nan 8.380 nan 0.000 0.548 271 P HA -0.083 nan 4.420 nan 0.000 0.216 271 P C 1.609 178.927 177.300 0.030 0.000 1.153 271 P CA 1.667 64.769 63.100 0.003 0.000 0.844 271 P CB -0.133 31.566 31.700 -0.002 0.000 0.787 272 G N 0.768 109.590 108.800 0.037 0.000 2.469 272 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 272 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 272 G C 1.904 176.847 174.900 0.071 0.000 1.150 272 G CA 1.139 46.275 45.100 0.059 0.000 0.763 272 G HN 0.289 nan 8.290 nan 0.000 0.561 273 R N 0.607 121.138 120.500 0.053 0.000 2.080 273 R HA -0.063 4.277 4.340 0.000 0.000 0.236 273 R C 2.508 178.843 176.300 0.058 0.000 1.137 273 R CA 1.880 58.013 56.100 0.055 0.000 0.943 273 R CB -0.324 29.999 30.300 0.038 0.000 0.846 273 R HN 0.306 nan 8.270 nan 0.000 0.431 274 K N 0.150 120.572 120.400 0.037 0.000 2.063 274 K HA -0.140 4.180 4.320 0.000 0.000 0.208 274 K C 2.122 178.750 176.600 0.047 0.000 1.048 274 K CA 1.905 58.203 56.287 0.019 0.000 0.928 274 K CB -0.211 32.279 32.500 -0.017 0.000 0.713 274 K HN 0.282 nan 8.250 nan 0.000 0.442 275 I N 0.780 121.405 120.570 0.092 0.000 2.113 275 I HA -0.332 3.838 4.170 0.000 0.000 0.238 275 I C 2.672 178.969 176.117 0.299 0.000 1.070 275 I CA 1.281 62.703 61.300 0.203 0.000 1.332 275 I CB -0.262 37.900 38.000 0.269 0.000 1.044 275 I HN 0.201 nan 8.210 nan 0.000 0.402 276 M N 0.858 120.599 119.600 0.235 0.000 2.089 276 M HA -0.290 4.190 4.480 0.000 0.000 0.257 276 M C 2.169 178.573 176.300 0.174 0.000 1.071 276 M CA 2.029 57.460 55.300 0.218 0.000 1.096 276 M CB -0.200 32.491 32.600 0.152 0.000 1.330 276 M HN 0.144 nan 8.290 nan 0.000 0.403 277 E N -0.871 119.399 120.200 0.117 0.000 2.106 277 E HA -0.194 4.156 4.350 0.000 0.000 0.192 277 E C 1.771 178.393 176.600 0.037 0.000 0.984 277 E CA 1.368 57.811 56.400 0.072 0.000 0.806 277 E CB -0.344 29.380 29.700 0.040 0.000 0.750 277 E HN 0.589 nan 8.360 nan 0.000 0.458 278 F N 0.945 120.810 119.950 -0.141 0.000 2.060 278 F HA -0.170 4.358 4.527 0.000 0.000 0.295 278 F C 1.791 177.458 175.800 -0.223 0.000 1.120 278 F CA 1.319 59.160 58.000 -0.266 0.000 1.205 278 F CB -0.404 38.303 39.000 -0.488 0.000 0.986 278 F HN -0.124 nan 8.300 nan 0.000 0.470 279 F N 0.560 120.373 119.950 -0.229 0.000 2.333 279 F HA -0.124 4.403 4.527 0.000 0.000 0.300 279 F C 2.644 178.230 175.800 -0.357 0.000 1.083 279 F CA 1.348 59.131 58.000 -0.362 0.000 1.395 279 F CB -1.382 37.541 39.000 -0.128 0.000 1.056 279 F HN -0.065 nan 8.300 nan 0.000 0.529 280 S N 0.150 115.816 115.700 -0.057 0.000 2.447 280 S HA -0.084 4.386 4.470 0.000 0.000 0.233 280 S C 2.132 176.790 174.600 0.098 0.000 1.006 280 S CA 0.542 58.736 58.200 -0.010 0.000 0.957 280 S CB -0.417 62.908 63.200 0.209 0.000 0.773 280 S HN 0.329 nan 8.310 nan 0.000 0.507 281 L N 1.056 122.263 121.223 -0.027 0.000 2.187 281 L HA -0.149 4.191 4.340 0.000 0.000 0.213 281 L C 2.564 179.533 176.870 0.165 0.000 1.100 281 L CA 1.111 55.978 54.840 0.046 0.000 0.765 281 L CB -0.503 41.485 42.059 -0.118 0.000 0.904 281 L HN 0.267 nan 8.230 nan 0.000 0.437 282 R N -0.926 119.562 120.500 -0.020 0.000 2.103 282 R HA -0.212 4.128 4.340 0.000 0.000 0.242 282 R C 2.229 178.592 176.300 0.104 0.000 1.142 282 R CA 1.597 57.686 56.100 -0.017 0.000 0.960 282 R CB -0.521 29.694 30.300 -0.141 0.000 0.858 282 R HN 0.255 nan 8.270 nan 0.000 0.439 283 Y N -0.540 119.848 120.300 0.146 0.000 2.298 283 Y HA -0.172 4.378 4.550 0.000 0.000 0.287 283 Y C 0.548 176.437 175.900 -0.018 0.000 1.164 283 Y CA 0.362 58.481 58.100 0.032 0.000 1.229 283 Y CB -0.606 37.826 38.460 -0.047 0.000 0.977 283 Y HN -0.012 nan 8.280 nan 0.000 0.538 284 Y N 0.199 120.628 120.300 0.216 0.000 2.301 284 Y HA 0.173 4.723 4.550 0.000 0.000 0.325 284 Y C 0.718 176.648 175.900 0.050 0.000 1.203 284 Y CA -1.489 56.708 58.100 0.162 0.000 1.255 284 Y CB 0.344 39.005 38.460 0.336 0.000 1.232 284 Y HN -0.138 nan 8.280 nan 0.000 0.501 285 N N 2.788 121.528 118.700 0.067 0.000 2.402 285 N HA 0.015 4.755 4.740 0.000 0.000 0.252 285 N C 0.594 176.001 175.510 -0.173 0.000 1.118 285 N CA -0.080 52.942 53.050 -0.046 0.000 0.945 285 N CB 0.594 39.028 38.487 -0.089 0.000 1.147 285 N HN 0.422 nan 8.380 nan 0.000 0.495 286 K N 2.151 122.518 120.400 -0.055 0.000 2.127 286 K HA -0.158 4.162 4.320 0.000 0.000 0.208 286 K C 0.454 176.955 176.600 -0.165 0.000 1.047 286 K CA 1.194 57.458 56.287 -0.038 0.000 0.927 286 K CB -0.139 32.392 32.500 0.052 0.000 0.716 286 K HN 0.643 nan 8.250 nan 0.000 0.450 287 D N 0.146 120.462 120.400 -0.140 0.000 2.389 287 D HA -0.123 4.517 4.640 0.000 0.000 0.221 287 D C 1.451 177.635 176.300 -0.194 0.000 0.974 287 D CA 0.552 54.480 54.000 -0.121 0.000 0.923 287 D CB 0.128 40.880 40.800 -0.080 0.000 0.892 287 D HN 0.099 nan 8.370 nan 0.000 0.518 288 M N -0.341 119.008 119.600 -0.417 0.000 2.447 288 M HA 0.035 4.515 4.480 0.000 0.000 0.264 288 M C 0.336 176.408 176.300 -0.380 0.000 1.095 288 M CA 0.515 55.525 55.300 -0.483 0.000 1.125 288 M CB -0.197 31.988 32.600 -0.692 0.000 1.389 288 M HN -0.172 nan 8.290 nan 0.000 0.459 289 F N 0.000 119.956 119.950 0.010 0.000 2.286 289 F HA 0.000 4.527 4.527 0.000 0.000 0.279 289 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 289 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574