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 2wvo_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEPFEIVAGA LGVAGLFNNC VACFEYVQLG RHFGRDYERC QLRLDIAKVR DATA SEQUENCE LSRWGEAVQI NDDPRFHSSA PIDKSVQLAK SIVEEILLLF ESAQKTSKRY DATA SEQUENCE ELVADQQDLV VFEDKDMKPI GRALHRRLKD LVSRRQKQTS LAKKTAWALY DATA SEQUENCE DGKSLEKIVD QVAGFVDELE KAFPIEAVCH KLAENEIEEV EDEASLTILK DATA SEQUENCE DAAGGIDAAM SDAAAQKIDA IV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.618 174.600 0.030 0.000 1.055 2 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 2 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 3 E N 1.328 121.536 120.200 0.013 0.000 2.049 3 E HA -0.085 4.266 4.350 0.001 0.000 0.198 3 E C -0.939 175.689 176.600 0.047 0.000 1.007 3 E CA 2.261 58.681 56.400 0.032 0.000 0.809 3 E CB -1.639 28.071 29.700 0.017 0.000 0.749 3 E HN 0.408 nan 8.360 nan 0.000 0.450 4 P HA -0.179 nan 4.420 nan 0.000 0.216 4 P C 1.457 178.801 177.300 0.073 0.000 1.153 4 P CA 1.111 64.232 63.100 0.034 0.000 0.858 4 P CB -0.298 31.426 31.700 0.040 0.000 0.789 5 F N 0.945 120.878 119.950 -0.029 0.000 2.126 5 F HA -0.214 4.313 4.527 0.001 0.000 0.299 5 F C 2.068 177.859 175.800 -0.014 0.000 1.096 5 F CA 1.590 59.577 58.000 -0.021 0.000 1.255 5 F CB -0.295 38.689 39.000 -0.026 0.000 0.997 5 F HN -0.157 nan 8.300 nan 0.000 0.479 6 E N 0.602 120.931 120.200 0.214 0.000 2.106 6 E HA -0.180 4.171 4.350 0.001 0.000 0.192 6 E C 2.373 178.979 176.600 0.010 0.000 0.984 6 E CA 1.472 57.941 56.400 0.114 0.000 0.806 6 E CB -0.575 29.193 29.700 0.114 0.000 0.750 6 E HN 0.522 nan 8.360 nan 0.000 0.458 7 I N 0.575 121.146 120.570 0.003 0.000 2.142 7 I HA -0.248 3.923 4.170 0.001 0.000 0.240 7 I C 2.411 178.496 176.117 -0.054 0.000 1.078 7 I CA 0.856 62.146 61.300 -0.017 0.000 1.343 7 I CB -0.395 37.599 38.000 -0.010 0.000 1.046 7 I HN -0.079 nan 8.210 nan 0.000 0.405 8 V N 1.103 120.955 119.914 -0.104 0.000 2.407 8 V HA -0.279 3.841 4.120 0.001 0.000 0.248 8 V C 2.639 178.621 176.094 -0.186 0.000 1.055 8 V CA 1.888 64.097 62.300 -0.151 0.000 1.049 8 V CB -1.058 30.640 31.823 -0.208 0.000 0.662 8 V HN 0.520 nan 8.190 nan 0.000 0.455 9 A N 0.155 122.829 122.820 -0.244 0.000 2.121 9 A HA 0.138 4.459 4.320 0.001 0.000 0.218 9 A C 1.706 179.242 177.584 -0.081 0.000 1.154 9 A CA 1.218 53.139 52.037 -0.193 0.000 0.679 9 A CB -0.824 18.069 19.000 -0.178 0.000 0.795 9 A HN 0.545 nan 8.150 nan 0.000 0.458 10 G N -1.860 106.908 108.800 -0.053 0.000 2.468 10 G HA2 0.422 4.383 3.960 0.001 0.000 0.264 10 G HA3 0.422 4.383 3.960 0.001 0.000 0.264 10 G C 0.534 175.427 174.900 -0.011 0.000 1.460 10 G CA 0.222 45.311 45.100 -0.018 0.000 1.060 10 G HN 0.923 nan 8.290 nan 0.000 0.543 11 A N -0.963 121.862 122.820 0.007 0.000 2.610 11 A HA 0.560 4.880 4.320 0.001 0.000 0.290 11 A C 0.413 178.018 177.584 0.035 0.000 1.001 11 A CA -0.406 51.641 52.037 0.017 0.000 1.004 11 A CB -0.235 18.775 19.000 0.017 0.000 1.220 11 A HN 0.342 nan 8.150 nan 0.000 0.507 12 L N -0.006 121.241 121.223 0.040 0.000 2.466 12 L HA 0.477 4.817 4.340 0.001 0.000 0.257 12 L C 1.314 178.235 176.870 0.085 0.000 1.189 12 L CA -0.239 54.642 54.840 0.067 0.000 0.813 12 L CB 0.688 42.786 42.059 0.065 0.000 1.118 12 L HN 0.400 nan 8.230 nan 0.000 0.471 13 G N -0.032 108.843 108.800 0.125 0.000 2.535 13 G HA2 0.377 4.338 3.960 0.001 0.000 0.303 13 G HA3 0.377 4.338 3.960 0.001 0.000 0.303 13 G C 0.959 175.946 174.900 0.145 0.000 1.237 13 G CA -0.617 44.567 45.100 0.140 0.000 0.986 13 G HN 0.416 nan 8.290 nan 0.000 0.494 14 V N 0.913 120.933 119.914 0.175 0.000 2.317 14 V HA -0.280 3.841 4.120 0.001 0.000 0.251 14 V C 3.279 179.451 176.094 0.130 0.000 1.065 14 V CA 2.734 65.141 62.300 0.177 0.000 1.049 14 V CB -1.201 30.803 31.823 0.302 0.000 0.651 14 V HN 0.817 nan 8.190 nan 0.000 0.450 15 A N 0.550 123.418 122.820 0.080 0.000 1.858 15 A HA -0.105 4.216 4.320 0.001 0.000 0.216 15 A C 2.467 180.162 177.584 0.185 0.000 1.190 15 A CA 2.095 54.168 52.037 0.060 0.000 0.617 15 A CB -1.360 17.596 19.000 -0.072 0.000 0.827 15 A HN 0.536 nan 8.150 nan 0.000 0.443 16 G N -0.356 108.549 108.800 0.176 0.000 2.418 16 G HA2 -0.146 3.815 3.960 0.001 0.000 0.217 16 G HA3 -0.146 3.815 3.960 0.001 0.000 0.217 16 G C 1.581 176.548 174.900 0.112 0.000 1.158 16 G CA 1.080 46.267 45.100 0.144 0.000 0.771 16 G HN 0.422 nan 8.290 nan 0.000 0.545 17 L N -0.796 120.495 121.223 0.114 0.000 2.027 17 L HA 0.031 4.372 4.340 0.001 0.000 0.206 17 L C 2.532 179.458 176.870 0.094 0.000 1.074 17 L CA 1.145 56.033 54.840 0.081 0.000 0.745 17 L CB -0.494 41.606 42.059 0.069 0.000 0.898 17 L HN 0.254 nan 8.230 nan 0.000 0.433 18 F N 1.345 121.302 119.950 0.013 0.000 2.069 18 F HA -0.277 4.251 4.527 0.001 0.000 0.298 18 F C 2.429 178.250 175.800 0.036 0.000 1.113 18 F CA 1.824 59.840 58.000 0.025 0.000 1.214 18 F CB -0.356 38.669 39.000 0.042 0.000 0.978 18 F HN 0.104 nan 8.300 nan 0.000 0.474 19 N N 0.944 119.669 118.700 0.042 0.000 2.149 19 N HA -0.204 4.536 4.740 0.001 0.000 0.188 19 N C 1.543 176.984 175.510 -0.115 0.000 1.019 19 N CA 1.337 54.351 53.050 -0.061 0.000 0.857 19 N CB -0.764 37.779 38.487 0.093 0.000 0.997 19 N HN 0.460 nan 8.380 nan 0.000 0.426 20 N N 0.670 119.331 118.700 -0.065 0.000 2.142 20 N HA -0.075 4.666 4.740 0.001 0.000 0.186 20 N C 1.829 177.254 175.510 -0.143 0.000 1.023 20 N CA 0.702 53.705 53.050 -0.078 0.000 0.852 20 N CB -0.387 38.077 38.487 -0.038 0.000 0.998 20 N HN 0.233 nan 8.380 nan 0.000 0.424 21 C N 0.536 119.745 119.300 -0.150 0.000 2.398 21 C HA -0.083 4.378 4.460 0.001 0.000 0.276 21 C C 2.923 177.852 174.990 -0.103 0.000 1.222 21 C CA 0.490 59.429 59.018 -0.131 0.000 1.746 21 C CB -1.081 26.616 27.740 -0.072 0.000 2.039 21 C HN 0.220 nan 8.230 nan 0.000 0.470 22 V N 1.232 121.023 119.914 -0.204 0.000 2.358 22 V HA -0.168 3.953 4.120 0.001 0.000 0.246 22 V C 2.659 178.746 176.094 -0.011 0.000 1.047 22 V CA 2.111 64.350 62.300 -0.103 0.000 1.035 22 V CB -1.235 30.390 31.823 -0.329 0.000 0.658 22 V HN 0.608 nan 8.190 nan 0.000 0.452 23 A N -1.281 121.480 122.820 -0.098 0.000 2.067 23 A HA -0.217 4.103 4.320 0.001 0.000 0.219 23 A C 2.278 179.788 177.584 -0.123 0.000 1.158 23 A CA 1.741 53.726 52.037 -0.086 0.000 0.661 23 A CB -0.988 17.976 19.000 -0.061 0.000 0.801 23 A HN 0.593 nan 8.150 nan 0.000 0.452 24 C N -1.689 117.444 119.300 -0.278 0.000 2.422 24 C HA -0.076 4.385 4.460 0.001 0.000 0.279 24 C C 2.261 176.959 174.990 -0.487 0.000 1.305 24 C CA 0.715 59.379 59.018 -0.591 0.000 1.757 24 C CB -1.752 25.098 27.740 -1.482 0.000 1.962 24 C HN 0.673 nan 8.230 nan 0.000 0.499 25 F N 1.091 120.874 119.950 -0.279 0.000 2.293 25 F HA -0.081 4.447 4.527 0.001 0.000 0.300 25 F C 2.273 178.004 175.800 -0.115 0.000 1.086 25 F CA 1.623 59.592 58.000 -0.052 0.000 1.375 25 F CB -0.531 38.472 39.000 0.004 0.000 1.045 25 F HN 0.190 nan 8.300 nan 0.000 0.516 26 E N -0.094 120.076 120.200 -0.050 0.000 2.097 26 E HA -0.242 4.108 4.350 0.001 0.000 0.196 26 E C 0.856 177.198 176.600 -0.431 0.000 1.000 26 E CA 1.720 57.926 56.400 -0.323 0.000 0.804 26 E CB -0.317 29.040 29.700 -0.573 0.000 0.740 26 E HN 0.498 nan 8.360 nan 0.000 0.454 27 Y N -0.855 119.439 120.300 -0.010 0.000 2.636 27 Y HA 0.293 4.844 4.550 0.001 0.000 0.260 27 Y C -0.368 175.389 175.900 -0.238 0.000 1.177 27 Y CA -0.603 57.466 58.100 -0.052 0.000 1.209 27 Y CB 0.597 39.066 38.460 0.015 0.000 1.166 27 Y HN -0.202 nan 8.280 nan 0.000 0.531 28 V N 2.143 121.914 119.914 -0.238 0.000 2.521 28 V HA 0.035 4.156 4.120 0.001 0.000 0.286 28 V C 0.076 175.944 176.094 -0.377 0.000 1.034 28 V CA -0.276 61.652 62.300 -0.620 0.000 1.045 28 V CB 0.484 32.027 31.823 -0.466 0.000 0.974 28 V HN 0.311 nan 8.190 nan 0.000 0.480 29 Q N 4.272 123.802 119.800 -0.449 0.000 2.248 29 Q HA 0.696 5.037 4.340 0.001 0.000 0.263 29 Q C -1.078 174.770 176.000 -0.252 0.000 1.007 29 Q CA -0.753 54.906 55.803 -0.239 0.000 0.877 29 Q CB 2.307 30.945 28.738 -0.166 0.000 1.315 29 Q HN 0.589 nan 8.270 nan 0.000 0.454 30 L N 1.049 122.209 121.223 -0.105 0.000 2.322 30 L HA 0.573 4.914 4.340 0.001 0.000 0.281 30 L C 0.539 177.497 176.870 0.146 0.000 1.014 30 L CA -0.944 53.894 54.840 -0.003 0.000 0.815 30 L CB 1.231 43.217 42.059 -0.122 0.000 1.247 30 L HN 0.721 nan 8.230 nan 0.000 0.421 31 G N 1.650 110.577 108.800 0.212 0.000 2.594 31 G HA2 0.135 4.096 3.960 0.001 0.000 0.243 31 G HA3 0.135 4.096 3.960 0.001 0.000 0.243 31 G C 0.733 175.817 174.900 0.307 0.000 1.229 31 G CA -0.421 44.855 45.100 0.294 0.000 0.843 31 G HN 0.738 nan 8.290 nan 0.000 0.578 32 R N -0.401 120.014 120.500 -0.141 0.000 2.293 32 R HA -0.085 4.256 4.340 0.001 0.000 0.219 32 R C 1.853 178.128 176.300 -0.042 0.000 1.091 32 R CA 0.955 56.707 56.100 -0.581 0.000 1.004 32 R CB -0.235 29.685 30.300 -0.633 0.000 0.865 32 R HN 0.760 nan 8.270 nan 0.000 0.469 33 H N -0.763 118.295 119.070 -0.019 0.000 2.426 33 H HA -0.161 4.395 4.556 0.001 0.000 0.298 33 H C 1.610 176.933 175.328 -0.008 0.000 1.107 33 H CA 1.080 57.097 56.048 -0.051 0.000 1.298 33 H CB -0.316 29.344 29.762 -0.170 0.000 1.377 33 H HN 0.228 nan 8.280 nan 0.000 0.519 34 F N 1.355 121.512 119.950 0.345 0.000 2.333 34 F HA -0.087 4.440 4.527 0.001 0.000 0.300 34 F C 2.169 178.129 175.800 0.268 0.000 1.083 34 F CA 0.853 59.028 58.000 0.291 0.000 1.395 34 F CB -0.365 38.822 39.000 0.312 0.000 1.056 34 F HN 0.360 nan 8.300 nan 0.000 0.529 35 G N 0.686 109.783 108.800 0.496 0.000 2.611 35 G HA2 -0.385 3.576 3.960 0.001 0.000 0.301 35 G HA3 -0.385 3.576 3.960 0.001 0.000 0.301 35 G C 1.201 176.265 174.900 0.273 0.000 1.233 35 G CA 0.458 45.763 45.100 0.340 0.000 0.993 35 G HN 0.224 nan 8.290 nan 0.000 0.553 36 R N 0.949 121.552 120.500 0.172 0.000 2.159 36 R HA -0.056 4.285 4.340 0.001 0.000 0.237 36 R C 1.722 178.078 176.300 0.094 0.000 1.131 36 R CA 1.632 57.798 56.100 0.109 0.000 0.982 36 R CB -0.478 29.867 30.300 0.075 0.000 0.868 36 R HN 0.608 nan 8.270 nan 0.000 0.453 37 D N 0.142 120.634 120.400 0.153 0.000 2.363 37 D HA -0.110 4.531 4.640 0.001 0.000 0.226 37 D C 1.444 177.821 176.300 0.127 0.000 1.020 37 D CA 0.309 54.398 54.000 0.148 0.000 0.892 37 D CB -0.123 40.809 40.800 0.220 0.000 0.900 37 D HN 0.202 nan 8.370 nan 0.000 0.531 38 Y N 2.542 122.800 120.300 -0.070 0.000 2.070 38 Y HA -0.272 4.279 4.550 0.001 0.000 0.280 38 Y C 1.910 177.604 175.900 -0.342 0.000 1.148 38 Y CA 1.720 59.629 58.100 -0.319 0.000 1.125 38 Y CB -0.364 37.604 38.460 -0.821 0.000 0.975 38 Y HN -0.181 nan 8.280 nan 0.000 0.492 39 E N 0.243 120.098 120.200 -0.574 0.000 2.049 39 E HA -0.236 4.115 4.350 0.001 0.000 0.198 39 E C 2.489 178.864 176.600 -0.376 0.000 1.007 39 E CA 1.956 57.994 56.400 -0.604 0.000 0.809 39 E CB -0.441 29.038 29.700 -0.370 0.000 0.749 39 E HN 0.455 nan 8.360 nan 0.000 0.450 40 R N -0.184 120.185 120.500 -0.218 0.000 2.073 40 R HA -0.130 4.211 4.340 0.001 0.000 0.234 40 R C 2.186 178.403 176.300 -0.138 0.000 1.134 40 R CA 1.686 57.704 56.100 -0.137 0.000 0.952 40 R CB -0.522 29.738 30.300 -0.067 0.000 0.850 40 R HN 0.289 nan 8.270 nan 0.000 0.433 41 C N 0.438 119.645 119.300 -0.155 0.000 2.429 41 C HA -0.073 4.388 4.460 0.001 0.000 0.277 41 C C 2.652 177.501 174.990 -0.234 0.000 1.262 41 C CA 0.836 59.743 59.018 -0.185 0.000 1.733 41 C CB -0.711 26.848 27.740 -0.302 0.000 2.010 41 C HN 0.583 nan 8.230 nan 0.000 0.483 42 Q N 0.918 120.530 119.800 -0.313 0.000 2.061 42 Q HA -0.130 4.211 4.340 0.001 0.000 0.204 42 Q C 1.965 177.866 176.000 -0.165 0.000 0.984 42 Q CA 1.825 57.456 55.803 -0.288 0.000 0.846 42 Q CB -0.571 27.858 28.738 -0.516 0.000 0.902 42 Q HN 0.667 nan 8.270 nan 0.000 0.421 43 L N -0.330 120.791 121.223 -0.169 0.000 2.131 43 L HA -0.153 4.188 4.340 0.001 0.000 0.210 43 L C 2.561 179.396 176.870 -0.058 0.000 1.092 43 L CA 1.309 56.098 54.840 -0.085 0.000 0.759 43 L CB -0.308 41.693 42.059 -0.097 0.000 0.903 43 L HN 0.198 nan 8.230 nan 0.000 0.435 44 R N -0.762 119.702 120.500 -0.061 0.000 2.092 44 R HA -0.141 4.200 4.340 0.001 0.000 0.231 44 R C 2.155 178.459 176.300 0.007 0.000 1.119 44 R CA 0.874 56.957 56.100 -0.028 0.000 0.970 44 R CB -0.247 30.040 30.300 -0.022 0.000 0.864 44 R HN 0.155 nan 8.270 nan 0.000 0.440 45 L N 1.315 122.554 121.223 0.027 0.000 2.017 45 L HA -0.180 4.161 4.340 0.001 0.000 0.208 45 L C 1.472 178.358 176.870 0.027 0.000 1.073 45 L CA 1.866 56.791 54.840 0.143 0.000 0.745 45 L CB -0.662 41.489 42.059 0.154 0.000 0.894 45 L HN 0.090 nan 8.230 nan 0.000 0.432 46 D N -0.607 119.784 120.400 -0.016 0.000 2.133 46 D HA -0.209 4.432 4.640 0.001 0.000 0.195 46 D C 2.354 178.554 176.300 -0.166 0.000 0.997 46 D CA 1.471 55.415 54.000 -0.093 0.000 0.840 46 D CB -0.108 40.681 40.800 -0.018 0.000 0.947 46 D HN 0.352 nan 8.370 nan 0.000 0.452 47 I N 0.845 121.351 120.570 -0.107 0.000 2.353 47 I HA -0.187 3.984 4.170 0.001 0.000 0.248 47 I C 2.429 178.478 176.117 -0.113 0.000 1.119 47 I CA 0.782 62.024 61.300 -0.096 0.000 1.417 47 I CB -0.142 37.824 38.000 -0.056 0.000 1.078 47 I HN -0.081 nan 8.210 nan 0.000 0.421 48 A N 0.650 123.407 122.820 -0.105 0.000 1.933 48 A HA -0.256 4.065 4.320 0.001 0.000 0.218 48 A C 2.389 179.791 177.584 -0.303 0.000 1.175 48 A CA 1.775 53.766 52.037 -0.076 0.000 0.628 48 A CB -0.480 18.598 19.000 0.129 0.000 0.814 48 A HN 0.335 nan 8.150 nan 0.000 0.444 49 K N -0.290 119.662 120.400 -0.747 0.000 2.025 49 K HA -0.079 4.241 4.320 0.001 0.000 0.207 49 K C 1.862 178.237 176.600 -0.374 0.000 1.049 49 K CA 1.527 57.246 56.287 -0.946 0.000 0.933 49 K CB -0.272 31.558 32.500 -1.117 0.000 0.714 49 K HN 0.227 nan 8.250 nan 0.000 0.438 50 V N 1.385 121.147 119.914 -0.252 0.000 2.287 50 V HA -0.266 3.854 4.120 0.001 0.000 0.248 50 V C 2.496 178.560 176.094 -0.049 0.000 1.053 50 V CA 2.088 64.312 62.300 -0.126 0.000 1.027 50 V CB -0.561 31.198 31.823 -0.108 0.000 0.646 50 V HN 0.366 nan 8.190 nan 0.000 0.447 51 R N -0.141 120.333 120.500 -0.044 0.000 2.112 51 R HA -0.208 4.133 4.340 0.001 0.000 0.242 51 R C 2.043 178.408 176.300 0.108 0.000 1.137 51 R CA 1.964 58.079 56.100 0.026 0.000 0.944 51 R CB -1.019 29.291 30.300 0.017 0.000 0.857 51 R HN 0.381 nan 8.270 nan 0.000 0.435 52 L N 0.403 121.684 121.223 0.096 0.000 1.989 52 L HA -0.162 4.179 4.340 0.001 0.000 0.211 52 L C 2.331 179.455 176.870 0.424 0.000 1.071 52 L CA 2.471 57.453 54.840 0.237 0.000 0.749 52 L CB -1.117 41.007 42.059 0.108 0.000 0.890 52 L HN 0.495 nan 8.230 nan 0.000 0.431 53 S N -0.964 114.872 115.700 0.227 0.000 2.399 53 S HA -0.271 4.200 4.470 0.001 0.000 0.231 53 S C 2.230 176.950 174.600 0.199 0.000 1.022 53 S CA 1.230 59.594 58.200 0.273 0.000 0.983 53 S CB -0.636 62.608 63.200 0.074 0.000 0.803 53 S HN 0.526 nan 8.310 nan 0.000 0.480 54 R N -0.417 120.166 120.500 0.139 0.000 2.075 54 R HA -0.100 4.241 4.340 0.001 0.000 0.232 54 R C 2.171 178.518 176.300 0.079 0.000 1.126 54 R CA 1.529 57.675 56.100 0.077 0.000 0.963 54 R CB -0.590 29.746 30.300 0.060 0.000 0.858 54 R HN 0.642 nan 8.270 nan 0.000 0.435 55 W N 0.757 122.047 121.300 -0.018 0.000 2.338 55 W HA -0.092 4.569 4.660 0.001 0.000 0.304 55 W C 1.862 178.212 176.519 -0.281 0.000 1.212 55 W CA 2.139 59.422 57.345 -0.103 0.000 1.264 55 W CB -0.709 28.715 29.460 -0.060 0.000 1.142 55 W HN 0.194 nan 8.180 nan 0.000 0.512 56 G N -0.195 108.422 108.800 -0.305 0.000 2.421 56 G HA2 -0.357 3.604 3.960 0.001 0.000 0.216 56 G HA3 -0.357 3.604 3.960 0.001 0.000 0.216 56 G C 1.259 175.800 174.900 -0.598 0.000 1.171 56 G CA 1.345 45.932 45.100 -0.856 0.000 0.775 56 G HN 0.373 nan 8.290 nan 0.000 0.543 57 E N 1.003 121.031 120.200 -0.286 0.000 2.051 57 E HA 0.020 4.371 4.350 0.001 0.000 0.192 57 E C 2.659 179.107 176.600 -0.255 0.000 0.991 57 E CA 1.568 57.846 56.400 -0.205 0.000 0.799 57 E CB -0.577 29.066 29.700 -0.095 0.000 0.748 57 E HN 0.280 nan 8.360 nan 0.000 0.449 58 A N 0.089 122.736 122.820 -0.289 0.000 1.933 58 A HA -0.115 4.205 4.320 0.001 0.000 0.218 58 A C 2.422 179.786 177.584 -0.366 0.000 1.175 58 A CA 1.602 53.479 52.037 -0.266 0.000 0.628 58 A CB -0.628 18.244 19.000 -0.213 0.000 0.814 58 A HN 0.259 nan 8.150 nan 0.000 0.444 59 V N -0.465 119.051 119.914 -0.664 0.000 3.649 59 V HA -0.003 4.117 4.120 0.001 0.000 0.275 59 V C 0.343 176.173 176.094 -0.440 0.000 1.281 59 V CA 0.940 62.810 62.300 -0.717 0.000 1.143 59 V CB -1.021 29.875 31.823 -1.544 0.000 0.892 59 V HN 0.734 nan 8.190 nan 0.000 0.441 60 Q N -0.869 118.696 119.800 -0.392 0.000 2.460 60 Q HA -0.274 4.066 4.340 0.001 0.000 0.311 60 Q C 0.991 176.853 176.000 -0.230 0.000 1.396 60 Q CA 0.691 56.353 55.803 -0.236 0.000 0.838 60 Q CB -1.645 27.022 28.738 -0.117 0.000 1.140 60 Q HN 0.581 nan 8.270 nan 0.000 0.415 61 I N 0.365 120.637 120.570 -0.496 0.000 2.236 61 I HA -0.326 3.845 4.170 0.001 0.000 0.249 61 I C 1.288 177.258 176.117 -0.244 0.000 1.102 61 I CA 2.561 63.475 61.300 -0.644 0.000 1.365 61 I CB -0.038 37.385 38.000 -0.962 0.000 1.051 61 I HN 0.403 nan 8.210 nan 0.000 0.420 62 N N -0.599 118.034 118.700 -0.112 0.000 2.353 62 N HA -0.013 4.728 4.740 0.001 0.000 0.185 62 N C 1.001 176.586 175.510 0.125 0.000 1.098 62 N CA 0.569 53.644 53.050 0.042 0.000 0.872 62 N CB 0.189 38.716 38.487 0.067 0.000 0.970 62 N HN 0.415 nan 8.380 nan 0.000 0.467 63 D N -0.157 120.278 120.400 0.059 0.000 2.470 63 D HA -0.039 4.602 4.640 0.001 0.000 0.238 63 D C -0.198 176.138 176.300 0.061 0.000 1.054 63 D CA 0.364 54.405 54.000 0.069 0.000 0.896 63 D CB 0.308 41.119 40.800 0.019 0.000 1.118 63 D HN 0.110 nan 8.370 nan 0.000 0.497 64 D N 2.298 122.727 120.400 0.049 0.000 2.338 64 D HA 0.030 4.670 4.640 0.001 0.000 0.255 64 D C -1.454 174.790 176.300 -0.093 0.000 1.237 64 D CA -1.718 52.256 54.000 -0.043 0.000 0.883 64 D CB 1.871 42.597 40.800 -0.123 0.000 1.087 64 D HN -0.014 nan 8.370 nan 0.000 0.485 65 P HA -0.088 nan 4.420 nan 0.000 0.225 65 P C 0.996 178.264 177.300 -0.053 0.000 1.148 65 P CA 0.544 63.672 63.100 0.047 0.000 0.779 65 P CB 0.430 32.157 31.700 0.046 0.000 0.780 66 R N -0.752 119.606 120.500 -0.236 0.000 2.152 66 R HA -0.018 4.323 4.340 0.001 0.000 0.232 66 R C 2.024 178.180 176.300 -0.240 0.000 1.117 66 R CA 1.107 57.038 56.100 -0.280 0.000 0.981 66 R CB -0.899 29.141 30.300 -0.433 0.000 0.870 66 R HN 0.270 nan 8.270 nan 0.000 0.451 67 F N -1.352 118.528 119.950 -0.117 0.000 2.802 67 F HA 0.011 4.539 4.527 0.001 0.000 0.300 67 F C 1.343 176.992 175.800 -0.251 0.000 1.168 67 F CA 0.515 58.403 58.000 -0.188 0.000 1.433 67 F CB 0.108 38.930 39.000 -0.297 0.000 1.115 67 F HN 0.173 nan 8.300 nan 0.000 0.582 68 H N -1.319 117.841 119.070 0.150 0.000 2.654 68 H HA 0.090 4.647 4.556 0.001 0.000 0.264 68 H C 1.167 176.539 175.328 0.073 0.000 0.954 68 H CA 0.059 56.169 56.048 0.103 0.000 1.199 68 H CB 0.307 30.111 29.762 0.071 0.000 1.446 68 H HN 0.015 nan 8.280 nan 0.000 0.516 69 S N -0.126 115.662 115.700 0.147 0.000 2.580 69 S HA 0.099 4.570 4.470 0.001 0.000 0.274 69 S C 1.174 175.828 174.600 0.090 0.000 1.329 69 S CA -0.494 57.765 58.200 0.098 0.000 1.036 69 S CB 1.869 65.105 63.200 0.059 0.000 0.919 69 S HN 0.139 nan 8.310 nan 0.000 0.515 70 S N 1.163 116.905 115.700 0.069 0.000 2.461 70 S HA 0.214 4.684 4.470 0.001 0.000 0.228 70 S C 0.930 175.558 174.600 0.046 0.000 1.005 70 S CA 0.604 58.838 58.200 0.057 0.000 0.942 70 S CB -0.148 63.078 63.200 0.042 0.000 0.776 70 S HN 1.026 nan 8.310 nan 0.000 0.514 71 A N 2.683 125.528 122.820 0.042 0.000 3.030 71 A HA 0.511 4.832 4.320 0.001 0.000 0.335 71 A C -2.735 174.869 177.584 0.033 0.000 1.089 71 A CA -1.455 50.602 52.037 0.033 0.000 0.807 71 A CB 0.246 19.260 19.000 0.023 0.000 1.099 71 A HN 0.128 nan 8.150 nan 0.000 0.474 72 P HA 0.249 nan 4.420 nan 0.000 0.269 72 P C 0.534 177.848 177.300 0.023 0.000 1.215 72 P CA -0.068 63.053 63.100 0.036 0.000 0.780 72 P CB 1.150 32.888 31.700 0.063 0.000 0.898 73 I N -0.364 120.210 120.570 0.007 0.000 3.039 73 I HA 0.031 4.202 4.170 0.001 0.000 0.270 73 I C 0.466 176.581 176.117 -0.004 0.000 1.150 73 I CA 0.329 61.630 61.300 0.001 0.000 1.448 73 I CB -0.248 37.749 38.000 -0.005 0.000 1.197 73 I HN 0.191 nan 8.210 nan 0.000 0.450 74 D N 2.053 122.446 120.400 -0.012 0.000 2.458 74 D HA -0.003 4.638 4.640 0.001 0.000 0.243 74 D C 1.070 177.364 176.300 -0.009 0.000 1.146 74 D CA 0.370 54.357 54.000 -0.021 0.000 0.877 74 D CB 0.953 41.731 40.800 -0.036 0.000 1.176 74 D HN 0.040 nan 8.370 nan 0.000 0.461 75 K N 0.944 121.329 120.400 -0.025 0.000 2.063 75 K HA -0.162 4.159 4.320 0.001 0.000 0.208 75 K C 2.032 178.615 176.600 -0.029 0.000 1.048 75 K CA 1.413 57.687 56.287 -0.021 0.000 0.928 75 K CB -0.046 32.435 32.500 -0.032 0.000 0.713 75 K HN 0.457 nan 8.250 nan 0.000 0.442 76 S N 0.652 116.293 115.700 -0.098 0.000 2.370 76 S HA -0.134 4.337 4.470 0.001 0.000 0.226 76 S C 2.133 176.766 174.600 0.054 0.000 1.033 76 S CA 1.495 59.567 58.200 -0.214 0.000 1.011 76 S CB -0.710 62.127 63.200 -0.606 0.000 0.852 76 S HN 0.037 nan 8.310 nan 0.000 0.457 77 V N 2.140 122.158 119.914 0.173 0.000 2.453 77 V HA -0.137 3.984 4.120 0.001 0.000 0.247 77 V C 2.858 179.100 176.094 0.248 0.000 1.048 77 V CA 1.807 64.325 62.300 0.364 0.000 1.049 77 V CB -1.020 30.918 31.823 0.192 0.000 0.672 77 V HN 0.503 nan 8.190 nan 0.000 0.457 78 Q N -0.268 119.610 119.800 0.130 0.000 2.135 78 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 78 Q C 2.314 178.365 176.000 0.085 0.000 0.981 78 Q CA 1.552 57.408 55.803 0.089 0.000 0.856 78 Q CB -0.240 28.527 28.738 0.047 0.000 0.902 78 Q HN 0.547 nan 8.270 nan 0.000 0.425 79 L N -0.053 121.223 121.223 0.089 0.000 2.017 79 L HA -0.187 4.154 4.340 0.001 0.000 0.208 79 L C 2.533 179.459 176.870 0.093 0.000 1.073 79 L CA 0.964 55.849 54.840 0.075 0.000 0.745 79 L CB -0.639 41.455 42.059 0.057 0.000 0.894 79 L HN 0.230 nan 8.230 nan 0.000 0.432 80 A N 0.046 122.984 122.820 0.198 0.000 1.908 80 A HA -0.286 4.034 4.320 0.001 0.000 0.218 80 A C 2.386 180.013 177.584 0.072 0.000 1.181 80 A CA 2.161 54.302 52.037 0.173 0.000 0.627 80 A CB -0.494 18.789 19.000 0.472 0.000 0.818 80 A HN 0.341 nan 8.150 nan 0.000 0.445 81 K N -0.592 119.880 120.400 0.120 0.000 2.057 81 K HA -0.131 4.189 4.320 0.001 0.000 0.207 81 K C 2.395 178.996 176.600 0.002 0.000 1.049 81 K CA 1.510 57.842 56.287 0.076 0.000 0.931 81 K CB -0.252 32.305 32.500 0.095 0.000 0.714 81 K HN 0.416 nan 8.250 nan 0.000 0.440 82 S N 0.573 116.269 115.700 -0.007 0.000 2.359 82 S HA -0.131 4.340 4.470 0.001 0.000 0.224 82 S C 1.913 176.430 174.600 -0.139 0.000 1.035 82 S CA 1.367 59.538 58.200 -0.050 0.000 1.018 82 S CB -0.252 62.935 63.200 -0.021 0.000 0.876 82 S HN 0.329 nan 8.310 nan 0.000 0.448 83 I N 0.560 121.026 120.570 -0.173 0.000 2.179 83 I HA -0.123 4.048 4.170 0.001 0.000 0.242 83 I C 2.350 178.206 176.117 -0.435 0.000 1.088 83 I CA 0.961 62.032 61.300 -0.382 0.000 1.357 83 I CB -0.383 37.467 38.000 -0.251 0.000 1.051 83 I HN 0.183 nan 8.210 nan 0.000 0.409 84 V N 0.546 120.326 119.914 -0.224 0.000 2.407 84 V HA -0.275 3.846 4.120 0.001 0.000 0.248 84 V C 2.339 178.365 176.094 -0.113 0.000 1.055 84 V CA 1.944 64.167 62.300 -0.128 0.000 1.049 84 V CB -0.408 31.408 31.823 -0.012 0.000 0.662 84 V HN 0.427 nan 8.190 nan 0.000 0.455 85 E N -0.592 119.540 120.200 -0.113 0.000 2.110 85 E HA -0.270 4.081 4.350 0.001 0.000 0.193 85 E C 2.213 178.735 176.600 -0.131 0.000 0.988 85 E CA 1.406 57.746 56.400 -0.099 0.000 0.804 85 E CB -0.069 29.581 29.700 -0.083 0.000 0.745 85 E HN 0.638 nan 8.360 nan 0.000 0.458 86 E N 0.405 120.463 120.200 -0.236 0.000 2.150 86 E HA -0.152 4.199 4.350 0.001 0.000 0.193 86 E C 1.988 178.442 176.600 -0.243 0.000 0.985 86 E CA 0.531 56.764 56.400 -0.277 0.000 0.814 86 E CB 0.077 29.514 29.700 -0.439 0.000 0.752 86 E HN 0.228 nan 8.360 nan 0.000 0.466 87 I N 0.478 120.869 120.570 -0.298 0.000 2.226 87 I HA -0.267 3.904 4.170 0.001 0.000 0.245 87 I C 2.026 178.225 176.117 0.137 0.000 1.100 87 I CA 0.454 61.731 61.300 -0.037 0.000 1.374 87 I CB -0.098 37.919 38.000 0.029 0.000 1.057 87 I HN 0.199 nan 8.210 nan 0.000 0.413 88 L N -0.124 121.148 121.223 0.082 0.000 2.046 88 L HA -0.209 4.132 4.340 0.001 0.000 0.208 88 L C 2.315 179.250 176.870 0.109 0.000 1.077 88 L CA 1.744 56.652 54.840 0.113 0.000 0.747 88 L CB -1.106 40.965 42.059 0.019 0.000 0.896 88 L HN 0.190 nan 8.230 nan 0.000 0.432 89 L N -1.192 120.059 121.223 0.048 0.000 2.083 89 L HA -0.176 4.165 4.340 0.001 0.000 0.209 89 L C 2.422 179.326 176.870 0.057 0.000 1.083 89 L CA 1.295 56.169 54.840 0.055 0.000 0.752 89 L CB -1.264 40.813 42.059 0.029 0.000 0.899 89 L HN 0.252 nan 8.230 nan 0.000 0.433 90 L N -1.423 119.827 121.223 0.045 0.000 2.046 90 L HA -0.173 4.168 4.340 0.001 0.000 0.208 90 L C 2.350 179.165 176.870 -0.090 0.000 1.077 90 L CA 1.719 56.550 54.840 -0.015 0.000 0.747 90 L CB -0.721 41.332 42.059 -0.010 0.000 0.896 90 L HN 0.108 nan 8.230 nan 0.000 0.432 91 F N -0.061 119.863 119.950 -0.042 0.000 2.171 91 F HA -0.162 4.365 4.527 0.001 0.000 0.300 91 F C 2.675 178.350 175.800 -0.210 0.000 1.090 91 F CA 1.599 59.543 58.000 -0.092 0.000 1.293 91 F CB -0.217 38.735 39.000 -0.079 0.000 1.013 91 F HN 0.191 nan 8.300 nan 0.000 0.486 92 E N 0.016 120.246 120.200 0.051 0.000 2.072 92 E HA -0.145 4.206 4.350 0.001 0.000 0.191 92 E C 2.315 178.859 176.600 -0.093 0.000 0.985 92 E CA 1.256 57.633 56.400 -0.038 0.000 0.801 92 E CB -0.081 29.660 29.700 0.069 0.000 0.750 92 E HN 0.271 nan 8.360 nan 0.000 0.452 93 S N 0.665 116.335 115.700 -0.049 0.000 2.368 93 S HA -0.150 4.320 4.470 0.001 0.000 0.225 93 S C 2.078 176.624 174.600 -0.091 0.000 1.030 93 S CA 1.039 59.207 58.200 -0.053 0.000 0.999 93 S CB -0.201 62.989 63.200 -0.016 0.000 0.844 93 S HN 0.407 nan 8.310 nan 0.000 0.459 94 A N 1.434 124.178 122.820 -0.125 0.000 1.908 94 A HA -0.218 4.103 4.320 0.001 0.000 0.218 94 A C 2.108 179.495 177.584 -0.329 0.000 1.181 94 A CA 1.601 53.565 52.037 -0.122 0.000 0.627 94 A CB -0.656 18.335 19.000 -0.015 0.000 0.818 94 A HN 0.563 nan 8.150 nan 0.000 0.445 95 Q N -0.504 118.896 119.800 -0.665 0.000 2.119 95 Q HA -0.143 4.198 4.340 0.001 0.000 0.201 95 Q C 2.066 177.912 176.000 -0.256 0.000 0.972 95 Q CA 1.517 56.877 55.803 -0.738 0.000 0.847 95 Q CB -0.157 28.077 28.738 -0.841 0.000 0.903 95 Q HN 0.655 nan 8.270 nan 0.000 0.433 96 K N -0.122 120.175 120.400 -0.171 0.000 2.026 96 K HA -0.096 4.225 4.320 0.001 0.000 0.208 96 K C 2.196 178.794 176.600 -0.005 0.000 1.048 96 K CA 1.612 57.855 56.287 -0.073 0.000 0.929 96 K CB -0.152 32.310 32.500 -0.065 0.000 0.713 96 K HN 0.122 nan 8.250 nan 0.000 0.439 97 T N 0.628 115.188 114.554 0.010 0.000 2.746 97 T HA -0.168 4.182 4.350 0.001 0.000 0.267 97 T C 2.045 176.845 174.700 0.167 0.000 1.039 97 T CA 1.709 63.856 62.100 0.078 0.000 1.142 97 T CB -0.253 68.659 68.868 0.073 0.000 0.866 97 T HN 0.244 nan 8.240 nan 0.000 0.444 98 S N 0.485 116.303 115.700 0.196 0.000 2.368 98 S HA -0.101 4.370 4.470 0.001 0.000 0.224 98 S C 2.038 176.855 174.600 0.362 0.000 1.029 98 S CA 1.304 59.731 58.200 0.378 0.000 0.988 98 S CB -0.168 63.302 63.200 0.450 0.000 0.838 98 S HN 0.377 nan 8.310 nan 0.000 0.462 99 K N 0.579 121.097 120.400 0.196 0.000 2.097 99 K HA 0.064 4.385 4.320 0.001 0.000 0.206 99 K C 2.502 179.172 176.600 0.116 0.000 1.049 99 K CA 1.160 57.532 56.287 0.141 0.000 0.933 99 K CB -0.092 32.442 32.500 0.057 0.000 0.717 99 K HN 0.300 nan 8.250 nan 0.000 0.442 100 R N -0.965 119.600 120.500 0.109 0.000 2.096 100 R HA -0.158 4.183 4.340 0.001 0.000 0.235 100 R C 2.119 178.467 176.300 0.081 0.000 1.127 100 R CA 1.454 57.599 56.100 0.075 0.000 0.968 100 R CB -0.350 29.989 30.300 0.065 0.000 0.861 100 R HN 0.285 nan 8.270 nan 0.000 0.440 101 Y N 2.066 122.375 120.300 0.015 0.000 2.133 101 Y HA -0.187 4.363 4.550 0.001 0.000 0.287 101 Y C 1.986 177.806 175.900 -0.133 0.000 1.134 101 Y CA 1.632 59.692 58.100 -0.066 0.000 1.133 101 Y CB 0.041 38.456 38.460 -0.076 0.000 0.987 101 Y HN 0.034 nan 8.280 nan 0.000 0.502 102 E N -0.443 119.803 120.200 0.076 0.000 2.204 102 E HA -0.214 4.136 4.350 0.001 0.000 0.195 102 E C 1.913 178.483 176.600 -0.049 0.000 0.990 102 E CA 0.989 57.393 56.400 0.006 0.000 0.821 102 E CB -0.236 29.550 29.700 0.143 0.000 0.750 102 E HN 0.351 nan 8.360 nan 0.000 0.477 103 L N -0.040 121.161 121.223 -0.037 0.000 2.201 103 L HA -0.072 4.269 4.340 0.001 0.000 0.212 103 L C 1.967 178.782 176.870 -0.092 0.000 1.105 103 L CA 1.177 55.989 54.840 -0.047 0.000 0.775 103 L CB 0.254 42.298 42.059 -0.025 0.000 0.913 103 L HN -0.009 nan 8.230 nan 0.000 0.440 104 V N -1.619 118.199 119.914 -0.160 0.000 3.612 104 V HA 0.462 4.583 4.120 0.001 0.000 0.268 104 V C 1.068 177.003 176.094 -0.265 0.000 1.365 104 V CA 0.354 62.543 62.300 -0.186 0.000 1.044 104 V CB 0.533 32.252 31.823 -0.174 0.000 0.820 104 V HN 0.275 nan 8.190 nan 0.000 0.444 105 A N 0.352 122.939 122.820 -0.388 0.000 2.332 105 A HA 0.443 4.764 4.320 0.001 0.000 0.258 105 A C -0.117 177.327 177.584 -0.232 0.000 1.087 105 A CA -0.326 51.441 52.037 -0.450 0.000 0.802 105 A CB 0.054 18.599 19.000 -0.758 0.000 1.042 105 A HN 0.433 nan 8.150 nan 0.000 0.489 106 D N -0.084 120.209 120.400 -0.179 0.000 2.360 106 D HA 0.111 4.752 4.640 0.001 0.000 0.242 106 D C 1.000 177.253 176.300 -0.079 0.000 1.184 106 D CA -0.004 53.933 54.000 -0.105 0.000 0.930 106 D CB 0.839 41.589 40.800 -0.083 0.000 1.161 106 D HN 0.607 nan 8.370 nan 0.000 0.447 107 Q N 0.686 120.454 119.800 -0.053 0.000 2.135 107 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 107 Q C 2.004 177.989 176.000 -0.026 0.000 0.981 107 Q CA 1.680 57.465 55.803 -0.031 0.000 0.856 107 Q CB -0.131 28.593 28.738 -0.024 0.000 0.902 107 Q HN 0.584 nan 8.270 nan 0.000 0.425 108 Q N -0.801 118.975 119.800 -0.041 0.000 2.224 108 Q HA -0.141 4.200 4.340 0.001 0.000 0.203 108 Q C 0.452 176.412 176.000 -0.066 0.000 0.970 108 Q CA 1.480 57.251 55.803 -0.053 0.000 0.865 108 Q CB -0.151 28.552 28.738 -0.058 0.000 0.922 108 Q HN 0.319 nan 8.270 nan 0.000 0.445 109 D N 1.022 121.396 120.400 -0.043 0.000 2.371 109 D HA 0.038 4.679 4.640 0.001 0.000 0.221 109 D C 1.195 177.587 176.300 0.153 0.000 0.986 109 D CA 0.597 54.605 54.000 0.014 0.000 0.899 109 D CB 0.219 41.048 40.800 0.049 0.000 0.902 109 D HN 0.328 nan 8.370 nan 0.000 0.530 110 L N 0.316 121.599 121.223 0.100 0.000 2.857 110 L HA 0.163 4.504 4.340 0.001 0.000 0.249 110 L C 0.018 177.012 176.870 0.207 0.000 1.172 110 L CA -0.168 54.794 54.840 0.202 0.000 0.980 110 L CB 0.894 43.020 42.059 0.111 0.000 1.299 110 L HN -0.260 nan 8.230 nan 0.000 0.535 111 V N 1.475 121.439 119.914 0.085 0.000 2.614 111 V HA 0.168 4.289 4.120 0.001 0.000 0.291 111 V C 0.380 176.452 176.094 -0.037 0.000 1.049 111 V CA -0.551 61.743 62.300 -0.010 0.000 1.038 111 V CB 1.296 33.056 31.823 -0.105 0.000 0.980 111 V HN 0.091 nan 8.190 nan 0.000 0.481 112 V N 1.902 121.773 119.914 -0.072 0.000 2.815 112 V HA 0.647 4.768 4.120 0.001 0.000 0.314 112 V C -0.413 175.535 176.094 -0.244 0.000 1.064 112 V CA -1.069 61.152 62.300 -0.131 0.000 0.952 112 V CB 1.511 33.314 31.823 -0.034 0.000 1.020 112 V HN 0.533 nan 8.190 nan 0.000 0.439 113 F N 1.228 121.059 119.950 -0.200 0.000 2.506 113 F HA 0.382 4.910 4.527 0.001 0.000 0.351 113 F C 1.061 176.758 175.800 -0.171 0.000 1.136 113 F CA 0.332 58.135 58.000 -0.329 0.000 1.298 113 F CB 0.529 38.962 39.000 -0.946 0.000 1.145 113 F HN 0.630 nan 8.300 nan 0.000 0.593 114 E N 0.776 121.058 120.200 0.137 0.000 2.232 114 E HA 0.119 4.469 4.350 0.001 0.000 0.264 114 E C -0.028 176.679 176.600 0.178 0.000 0.973 114 E CA -0.723 55.752 56.400 0.125 0.000 0.849 114 E CB 1.018 30.775 29.700 0.094 0.000 1.198 114 E HN 0.509 nan 8.360 nan 0.000 0.407 115 D N 0.951 121.435 120.400 0.140 0.000 2.149 115 D HA -0.194 4.447 4.640 0.001 0.000 0.198 115 D C 1.577 177.939 176.300 0.104 0.000 0.990 115 D CA 1.353 55.421 54.000 0.113 0.000 0.839 115 D CB 0.016 40.884 40.800 0.113 0.000 0.948 115 D HN 0.406 nan 8.370 nan 0.000 0.460 116 K N 0.321 120.783 120.400 0.103 0.000 2.442 116 K HA -0.077 4.244 4.320 0.001 0.000 0.198 116 K C 0.595 177.256 176.600 0.102 0.000 1.042 116 K CA 0.936 57.274 56.287 0.085 0.000 0.958 116 K CB 0.148 32.690 32.500 0.070 0.000 0.766 116 K HN 0.001 nan 8.250 nan 0.000 0.474 117 D N 1.004 121.500 120.400 0.160 0.000 2.347 117 D HA 0.018 4.659 4.640 0.001 0.000 0.215 117 D C 0.569 176.985 176.300 0.192 0.000 0.976 117 D CA 0.534 54.655 54.000 0.202 0.000 0.884 117 D CB 0.041 41.028 40.800 0.311 0.000 0.915 117 D HN 0.288 nan 8.370 nan 0.000 0.526 118 M N 1.231 120.916 119.600 0.140 0.000 2.239 118 M HA 0.015 4.495 4.480 0.001 0.000 0.348 118 M C 0.533 176.803 176.300 -0.049 0.000 1.239 118 M CA 0.329 55.593 55.300 -0.061 0.000 1.114 118 M CB 0.825 33.287 32.600 -0.231 0.000 1.641 118 M HN -0.328 nan 8.290 nan 0.000 0.453 119 K N 4.089 124.442 120.400 -0.079 0.000 2.414 119 K HA 0.018 4.339 4.320 0.001 0.000 0.272 119 K C -1.765 174.800 176.600 -0.057 0.000 0.993 119 K CA -1.102 55.155 56.287 -0.051 0.000 0.964 119 K CB 0.062 32.530 32.500 -0.053 0.000 0.925 119 K HN 0.354 nan 8.250 nan 0.000 0.487 120 P HA -0.205 nan 4.420 nan 0.000 0.215 120 P C 1.059 178.337 177.300 -0.036 0.000 1.157 120 P CA 1.397 64.481 63.100 -0.027 0.000 0.874 120 P CB 0.108 31.799 31.700 -0.016 0.000 0.790 121 I N -1.064 119.481 120.570 -0.042 0.000 2.252 121 I HA -0.158 4.012 4.170 0.001 0.000 0.245 121 I C 2.478 178.559 176.117 -0.060 0.000 1.102 121 I CA 1.671 62.944 61.300 -0.044 0.000 1.385 121 I CB -1.100 36.876 38.000 -0.040 0.000 1.064 121 I HN 0.019 nan 8.210 nan 0.000 0.414 122 G N 0.537 109.284 108.800 -0.089 0.000 2.459 122 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 122 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 122 G C 1.781 176.618 174.900 -0.104 0.000 1.183 122 G CA 0.392 45.414 45.100 -0.131 0.000 0.776 122 G HN 0.113 nan 8.290 nan 0.000 0.552 123 R N 1.043 121.489 120.500 -0.091 0.000 2.112 123 R HA -0.094 4.247 4.340 0.001 0.000 0.242 123 R C 2.962 179.270 176.300 0.013 0.000 1.137 123 R CA 1.822 57.903 56.100 -0.032 0.000 0.944 123 R CB -1.296 28.991 30.300 -0.021 0.000 0.857 123 R HN 0.315 nan 8.270 nan 0.000 0.435 124 A N 0.412 123.225 122.820 -0.012 0.000 1.877 124 A HA -0.151 4.170 4.320 0.001 0.000 0.216 124 A C 2.188 179.759 177.584 -0.021 0.000 1.186 124 A CA 1.261 53.289 52.037 -0.015 0.000 0.620 124 A CB -0.601 18.386 19.000 -0.022 0.000 0.822 124 A HN 0.255 nan 8.150 nan 0.000 0.443 125 L N -0.761 120.449 121.223 -0.023 0.000 2.131 125 L HA -0.137 4.204 4.340 0.001 0.000 0.210 125 L C 2.284 179.142 176.870 -0.020 0.000 1.092 125 L CA 2.449 57.271 54.840 -0.031 0.000 0.759 125 L CB -1.143 40.892 42.059 -0.040 0.000 0.903 125 L HN 0.700 nan 8.230 nan 0.000 0.435 126 H N -0.881 118.128 119.070 -0.102 0.000 2.357 126 H HA -0.054 4.503 4.556 0.001 0.000 0.301 126 H C 2.440 177.717 175.328 -0.085 0.000 1.082 126 H CA 1.601 57.585 56.048 -0.107 0.000 1.342 126 H CB 0.150 29.834 29.762 -0.130 0.000 1.389 126 H HN 0.104 nan 8.280 nan 0.000 0.511 127 R N 0.169 120.583 120.500 -0.144 0.000 2.083 127 R HA -0.162 4.179 4.340 0.001 0.000 0.237 127 R C 2.573 178.777 176.300 -0.160 0.000 1.137 127 R CA 1.668 57.669 56.100 -0.165 0.000 0.951 127 R CB -0.271 29.990 30.300 -0.066 0.000 0.851 127 R HN 0.334 nan 8.270 nan 0.000 0.434 128 R N 0.346 120.779 120.500 -0.112 0.000 2.094 128 R HA -0.174 4.167 4.340 0.001 0.000 0.239 128 R C 2.219 178.450 176.300 -0.116 0.000 1.137 128 R CA 1.542 57.585 56.100 -0.095 0.000 0.943 128 R CB -0.285 29.974 30.300 -0.069 0.000 0.850 128 R HN 0.056 nan 8.270 nan 0.000 0.433 129 L N 1.245 122.385 121.223 -0.137 0.000 2.083 129 L HA -0.140 4.201 4.340 0.001 0.000 0.209 129 L C 2.131 178.891 176.870 -0.183 0.000 1.083 129 L CA 1.771 56.524 54.840 -0.145 0.000 0.752 129 L CB -0.611 41.368 42.059 -0.133 0.000 0.899 129 L HN 0.158 nan 8.230 nan 0.000 0.433 130 K N -0.574 119.670 120.400 -0.261 0.000 2.026 130 K HA -0.172 4.149 4.320 0.001 0.000 0.208 130 K C 1.750 178.249 176.600 -0.167 0.000 1.048 130 K CA 1.471 57.606 56.287 -0.253 0.000 0.929 130 K CB -0.205 32.081 32.500 -0.357 0.000 0.713 130 K HN 0.263 nan 8.250 nan 0.000 0.439 131 D N 1.290 121.603 120.400 -0.144 0.000 2.104 131 D HA -0.199 4.442 4.640 0.001 0.000 0.194 131 D C 1.822 178.072 176.300 -0.083 0.000 0.994 131 D CA 0.777 54.718 54.000 -0.099 0.000 0.830 131 D CB -0.322 40.429 40.800 -0.082 0.000 0.959 131 D HN 0.116 nan 8.370 nan 0.000 0.452 132 L N 0.776 121.947 121.223 -0.086 0.000 2.013 132 L HA -0.189 4.152 4.340 0.001 0.000 0.212 132 L C 2.319 179.149 176.870 -0.066 0.000 1.073 132 L CA 1.607 56.404 54.840 -0.071 0.000 0.753 132 L CB -0.138 41.875 42.059 -0.075 0.000 0.890 132 L HN 0.083 nan 8.230 nan 0.000 0.432 133 V N -3.395 116.469 119.914 -0.084 0.000 2.788 133 V HA -0.093 4.028 4.120 0.001 0.000 0.251 133 V C 2.316 178.373 176.094 -0.061 0.000 1.068 133 V CA 1.611 63.867 62.300 -0.073 0.000 1.090 133 V CB 0.100 31.861 31.823 -0.104 0.000 0.710 133 V HN 0.439 nan 8.190 nan 0.000 0.467 134 S N 1.731 117.388 115.700 -0.072 0.000 2.370 134 S HA -0.205 4.266 4.470 0.001 0.000 0.226 134 S C 2.012 176.590 174.600 -0.037 0.000 1.033 134 S CA 2.297 60.462 58.200 -0.057 0.000 1.011 134 S CB -0.405 62.757 63.200 -0.065 0.000 0.852 134 S HN 0.901 nan 8.310 nan 0.000 0.457 135 R N 0.842 121.321 120.500 -0.036 0.000 2.200 135 R HA 0.196 4.537 4.340 0.001 0.000 0.208 135 R C 2.137 178.427 176.300 -0.017 0.000 1.033 135 R CA 0.541 56.626 56.100 -0.025 0.000 1.000 135 R CB -0.238 30.045 30.300 -0.027 0.000 0.906 135 R HN 0.213 nan 8.270 nan 0.000 0.462 136 R N 0.619 121.109 120.500 -0.017 0.000 2.090 136 R HA 0.041 4.382 4.340 0.001 0.000 0.228 136 R C 0.337 176.648 176.300 0.018 0.000 1.110 136 R CA 0.794 56.892 56.100 -0.003 0.000 0.973 136 R CB 0.088 30.389 30.300 0.002 0.000 0.869 136 R HN 0.203 nan 8.270 nan 0.000 0.440 137 Q N 1.770 121.579 119.800 0.016 0.000 2.304 137 Q HA 0.041 4.381 4.340 0.001 0.000 0.260 137 Q C -0.451 175.568 176.000 0.032 0.000 0.965 137 Q CA 0.181 56.005 55.803 0.035 0.000 0.898 137 Q CB 1.124 29.865 28.738 0.005 0.000 1.196 137 Q HN 0.040 nan 8.270 nan 0.000 0.402 138 K N 2.598 123.031 120.400 0.055 0.000 2.530 138 K HA -0.130 4.190 4.320 0.001 0.000 0.280 138 K C -0.570 176.051 176.600 0.034 0.000 1.004 138 K CA 0.190 56.507 56.287 0.049 0.000 1.071 138 K CB 0.460 33.005 32.500 0.075 0.000 0.876 138 K HN 0.454 nan 8.250 nan 0.000 0.487 139 Q N 2.089 121.904 119.800 0.025 0.000 2.262 139 Q HA -0.065 4.275 4.340 0.001 0.000 0.298 139 Q C -0.034 175.980 176.000 0.023 0.000 1.083 139 Q CA 0.667 56.481 55.803 0.018 0.000 0.962 139 Q CB 0.540 29.287 28.738 0.015 0.000 1.104 139 Q HN 0.439 nan 8.270 nan 0.000 0.376 140 T N 1.547 116.113 114.554 0.020 0.000 2.817 140 T HA 0.076 4.426 4.350 0.001 0.000 0.295 140 T C 0.696 175.411 174.700 0.026 0.000 0.958 140 T CA -0.017 62.097 62.100 0.024 0.000 1.157 140 T CB 0.270 69.150 68.868 0.021 0.000 0.898 140 T HN 0.608 nan 8.240 nan 0.000 0.536 141 S N 3.852 119.569 115.700 0.028 0.000 2.517 141 S HA 0.210 4.681 4.470 0.001 0.000 0.214 141 S C 0.394 175.011 174.600 0.028 0.000 0.991 141 S CA -0.390 57.825 58.200 0.026 0.000 0.906 141 S CB -0.089 63.125 63.200 0.023 0.000 0.789 141 S HN 0.599 nan 8.310 nan 0.000 0.513 142 L N 2.354 123.596 121.223 0.031 0.000 2.514 142 L HA 0.198 4.539 4.340 0.001 0.000 0.280 142 L C 0.786 177.677 176.870 0.036 0.000 1.223 142 L CA 0.007 54.866 54.840 0.032 0.000 0.864 142 L CB -0.411 41.666 42.059 0.029 0.000 1.118 142 L HN 0.100 nan 8.230 nan 0.000 0.494 143 A N 3.495 126.336 122.820 0.034 0.000 2.425 143 A HA 0.170 4.490 4.320 0.001 0.000 0.242 143 A C 0.468 178.083 177.584 0.051 0.000 1.077 143 A CA -0.363 51.695 52.037 0.035 0.000 0.781 143 A CB 0.006 19.022 19.000 0.027 0.000 1.020 143 A HN 0.679 nan 8.150 nan 0.000 0.494 144 K N 1.320 121.751 120.400 0.051 0.000 2.412 144 K HA 0.117 4.438 4.320 0.001 0.000 0.281 144 K C -0.146 176.481 176.600 0.045 0.000 1.027 144 K CA 0.255 56.587 56.287 0.074 0.000 0.989 144 K CB 0.293 32.815 32.500 0.037 0.000 0.935 144 K HN 0.680 nan 8.250 nan 0.000 0.475 145 K N 1.163 121.628 120.400 0.108 0.000 2.098 145 K HA 0.183 4.504 4.320 0.001 0.000 0.244 145 K C -0.128 176.433 176.600 -0.066 0.000 1.014 145 K CA -0.549 55.789 56.287 0.085 0.000 0.917 145 K CB 1.103 33.720 32.500 0.195 0.000 1.072 145 K HN 0.618 nan 8.250 nan 0.000 0.477 146 T N -1.642 112.908 114.554 -0.007 0.000 2.895 146 T HA 0.585 4.936 4.350 0.001 0.000 0.283 146 T C -0.064 174.687 174.700 0.084 0.000 1.014 146 T CA -1.173 60.888 62.100 -0.066 0.000 1.037 146 T CB 1.608 70.467 68.868 -0.014 0.000 1.006 146 T HN 0.567 nan 8.240 nan 0.000 0.468 147 A N 3.459 126.280 122.820 0.001 0.000 2.462 147 A HA 0.589 4.910 4.320 0.001 0.000 0.243 147 A C 0.078 177.810 177.584 0.247 0.000 1.076 147 A CA -0.727 51.381 52.037 0.119 0.000 0.773 147 A CB -0.058 18.966 19.000 0.040 0.000 1.010 147 A HN 0.968 nan 8.150 nan 0.000 0.493 148 W N -0.960 120.372 121.300 0.054 0.000 3.074 148 W HA 0.692 5.353 4.660 0.002 0.000 0.332 148 W C -1.024 175.478 176.519 -0.028 0.000 1.253 148 W CA -0.681 56.682 57.345 0.030 0.000 1.180 148 W CB 1.215 30.702 29.460 0.044 0.000 1.445 148 W HN 1.109 nan 8.180 nan 0.000 0.573 149 A N 2.250 125.026 122.820 -0.074 0.000 2.365 149 A HA 0.777 5.098 4.320 0.001 0.000 0.318 149 A C -1.419 175.813 177.584 -0.587 0.000 1.091 149 A CA -0.973 50.749 52.037 -0.525 0.000 0.763 149 A CB 1.505 20.101 19.000 -0.673 0.000 1.248 149 A HN 0.619 nan 8.150 nan 0.000 0.442 150 L N 2.097 123.000 121.223 -0.534 0.000 2.265 150 L HA 0.305 4.645 4.340 0.001 0.000 0.288 150 L C -0.250 176.421 176.870 -0.333 0.000 1.058 150 L CA 0.034 54.722 54.840 -0.253 0.000 0.809 150 L CB 0.566 42.604 42.059 -0.036 0.000 1.179 150 L HN 0.926 nan 8.230 nan 0.000 0.429 151 Y N 0.469 120.598 120.300 -0.286 0.000 2.467 151 Y HA 0.133 4.683 4.550 0.001 0.000 0.250 151 Y C 0.455 175.780 175.900 -0.958 0.000 1.155 151 Y CA -0.658 56.942 58.100 -0.833 0.000 1.249 151 Y CB 0.667 38.333 38.460 -1.324 0.000 1.146 151 Y HN 0.594 nan 8.280 nan 0.000 0.524 152 D N -1.608 118.533 120.400 -0.432 0.000 2.609 152 D HA 0.137 4.777 4.640 0.001 0.000 0.239 152 D C 0.863 176.998 176.300 -0.275 0.000 1.229 152 D CA -0.289 53.448 54.000 -0.439 0.000 0.808 152 D CB 1.178 41.820 40.800 -0.262 0.000 1.448 152 D HN 0.082 nan 8.370 nan 0.000 0.433 153 G N 0.772 109.397 108.800 -0.292 0.000 2.422 153 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 153 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 153 G C 1.238 176.182 174.900 0.074 0.000 1.146 153 G CA 0.575 45.666 45.100 -0.015 0.000 0.769 153 G HN 0.427 nan 8.290 nan 0.000 0.547 154 K N 1.118 121.526 120.400 0.013 0.000 2.147 154 K HA -0.017 4.304 4.320 0.001 0.000 0.205 154 K C 2.799 179.422 176.600 0.038 0.000 1.049 154 K CA 1.125 57.427 56.287 0.024 0.000 0.936 154 K CB -0.501 32.003 32.500 0.008 0.000 0.722 154 K HN 0.303 nan 8.250 nan 0.000 0.446 155 S N 1.766 117.494 115.700 0.047 0.000 2.368 155 S HA -0.088 4.383 4.470 0.001 0.000 0.224 155 S C 1.772 176.419 174.600 0.079 0.000 1.029 155 S CA 0.655 58.894 58.200 0.065 0.000 0.988 155 S CB -0.187 63.063 63.200 0.083 0.000 0.838 155 S HN 0.176 nan 8.310 nan 0.000 0.462 156 L N 2.352 123.652 121.223 0.129 0.000 2.027 156 L HA -0.000 4.340 4.340 0.001 0.000 0.206 156 L C 1.996 178.908 176.870 0.069 0.000 1.074 156 L CA 1.900 56.809 54.840 0.116 0.000 0.745 156 L CB -1.466 40.727 42.059 0.223 0.000 0.898 156 L HN 0.299 nan 8.230 nan 0.000 0.433 157 E N -0.187 120.060 120.200 0.078 0.000 2.085 157 E HA -0.285 4.065 4.350 0.001 0.000 0.194 157 E C 2.155 178.763 176.600 0.013 0.000 0.994 157 E CA 1.463 57.890 56.400 0.045 0.000 0.801 157 E CB -0.052 29.674 29.700 0.044 0.000 0.743 157 E HN 0.429 nan 8.360 nan 0.000 0.453 158 K N 0.750 121.154 120.400 0.006 0.000 2.032 158 K HA -0.182 4.138 4.320 0.001 0.000 0.209 158 K C 2.090 178.663 176.600 -0.045 0.000 1.048 158 K CA 1.242 57.517 56.287 -0.019 0.000 0.927 158 K CB -0.084 32.409 32.500 -0.012 0.000 0.712 158 K HN 0.071 nan 8.250 nan 0.000 0.441 159 I N 0.259 120.793 120.570 -0.060 0.000 2.163 159 I HA -0.274 3.897 4.170 0.001 0.000 0.240 159 I C 2.242 178.338 176.117 -0.036 0.000 1.081 159 I CA 0.893 62.115 61.300 -0.130 0.000 1.353 159 I CB -0.169 37.693 38.000 -0.229 0.000 1.054 159 I HN -0.012 nan 8.210 nan 0.000 0.407 160 V N 0.857 120.780 119.914 0.016 0.000 2.295 160 V HA -0.309 3.812 4.120 0.001 0.000 0.246 160 V C 2.078 178.185 176.094 0.023 0.000 1.049 160 V CA 2.095 64.428 62.300 0.055 0.000 1.024 160 V CB -0.653 31.200 31.823 0.050 0.000 0.648 160 V HN 0.409 nan 8.190 nan 0.000 0.447 161 D N -0.619 119.775 120.400 -0.010 0.000 2.097 161 D HA -0.158 4.483 4.640 0.001 0.000 0.197 161 D C 2.348 178.592 176.300 -0.093 0.000 0.984 161 D CA 1.197 55.172 54.000 -0.042 0.000 0.826 161 D CB -0.250 40.522 40.800 -0.046 0.000 0.973 161 D HN 0.496 nan 8.370 nan 0.000 0.460 162 Q N 0.199 119.930 119.800 -0.115 0.000 2.079 162 Q HA -0.063 4.277 4.340 0.001 0.000 0.200 162 Q C 2.412 178.306 176.000 -0.176 0.000 0.974 162 Q CA 0.666 56.318 55.803 -0.252 0.000 0.840 162 Q CB 0.087 28.710 28.738 -0.191 0.000 0.898 162 Q HN 0.147 nan 8.270 nan 0.000 0.430 163 V N 1.114 121.066 119.914 0.065 0.000 2.295 163 V HA -0.292 3.828 4.120 0.001 0.000 0.246 163 V C 2.335 178.512 176.094 0.138 0.000 1.049 163 V CA 1.889 64.321 62.300 0.219 0.000 1.024 163 V CB -0.996 30.997 31.823 0.284 0.000 0.648 163 V HN 0.383 nan 8.190 nan 0.000 0.447 164 A N 0.525 123.380 122.820 0.060 0.000 1.883 164 A HA -0.159 4.162 4.320 0.001 0.000 0.217 164 A C 2.443 180.024 177.584 -0.005 0.000 1.186 164 A CA 2.156 54.211 52.037 0.030 0.000 0.624 164 A CB -1.375 17.631 19.000 0.011 0.000 0.822 164 A HN 0.545 nan 8.150 nan 0.000 0.444 165 G N -1.481 107.265 108.800 -0.089 0.000 2.442 165 G HA2 -0.205 3.756 3.960 0.001 0.000 0.219 165 G HA3 -0.205 3.756 3.960 0.001 0.000 0.219 165 G C 1.463 176.292 174.900 -0.118 0.000 1.141 165 G CA 1.054 46.060 45.100 -0.157 0.000 0.763 165 G HN 0.514 nan 8.290 nan 0.000 0.554 166 F N 0.133 120.075 119.950 -0.014 0.000 2.206 166 F HA -0.037 4.490 4.527 0.001 0.000 0.298 166 F C 2.771 178.522 175.800 -0.082 0.000 1.090 166 F CA 0.235 58.211 58.000 -0.039 0.000 1.323 166 F CB 0.029 39.010 39.000 -0.032 0.000 1.028 166 F HN -0.034 nan 8.300 nan 0.000 0.492 167 V N -0.326 119.660 119.914 0.120 0.000 2.626 167 V HA -0.254 3.867 4.120 0.001 0.000 0.252 167 V C 1.698 177.803 176.094 0.019 0.000 1.067 167 V CA 1.604 63.910 62.300 0.010 0.000 1.081 167 V CB -0.546 31.314 31.823 0.061 0.000 0.686 167 V HN 0.249 nan 8.190 nan 0.000 0.468 168 D N 0.343 120.771 120.400 0.047 0.000 2.092 168 D HA -0.172 4.469 4.640 0.001 0.000 0.193 168 D C 2.247 178.584 176.300 0.062 0.000 0.994 168 D CA 1.433 55.465 54.000 0.054 0.000 0.828 168 D CB -0.196 40.623 40.800 0.031 0.000 0.963 168 D HN 0.523 nan 8.370 nan 0.000 0.450 169 E N -0.139 120.099 120.200 0.063 0.000 2.118 169 E HA -0.163 4.187 4.350 0.001 0.000 0.195 169 E C 2.043 178.682 176.600 0.065 0.000 0.992 169 E CA 0.341 56.788 56.400 0.077 0.000 0.804 169 E CB 0.003 29.779 29.700 0.125 0.000 0.741 169 E HN 0.123 nan 8.360 nan 0.000 0.458 170 L N 1.360 122.562 121.223 -0.034 0.000 2.017 170 L HA -0.167 4.174 4.340 0.001 0.000 0.208 170 L C 2.017 178.998 176.870 0.185 0.000 1.073 170 L CA 1.721 56.445 54.840 -0.192 0.000 0.745 170 L CB -0.664 40.837 42.059 -0.931 0.000 0.894 170 L HN 0.088 nan 8.230 nan 0.000 0.432 171 E N -0.842 119.473 120.200 0.192 0.000 2.150 171 E HA -0.260 4.091 4.350 0.001 0.000 0.193 171 E C 2.087 178.860 176.600 0.289 0.000 0.985 171 E CA 1.002 57.612 56.400 0.349 0.000 0.814 171 E CB -0.030 29.822 29.700 0.253 0.000 0.752 171 E HN 0.362 nan 8.360 nan 0.000 0.466 172 K N 1.019 121.533 120.400 0.191 0.000 2.148 172 K HA -0.071 4.249 4.320 0.001 0.000 0.204 172 K C 1.864 178.532 176.600 0.114 0.000 1.050 172 K CA 1.163 57.528 56.287 0.130 0.000 0.942 172 K CB -0.014 32.536 32.500 0.083 0.000 0.724 172 K HN 0.062 nan 8.250 nan 0.000 0.446 173 A N -0.129 122.782 122.820 0.153 0.000 2.206 173 A HA 0.157 4.478 4.320 0.001 0.000 0.211 173 A C -0.075 177.312 177.584 -0.327 0.000 1.158 173 A CA 0.351 52.360 52.037 -0.046 0.000 0.761 173 A CB -0.145 18.853 19.000 -0.003 0.000 0.801 173 A HN 0.235 nan 8.150 nan 0.000 0.473 174 F N -0.963 119.101 119.950 0.190 0.000 2.565 174 F HA 0.425 4.953 4.527 0.001 0.000 0.313 174 F C -2.311 173.556 175.800 0.111 0.000 1.091 174 F CA -2.508 55.593 58.000 0.170 0.000 0.915 174 F CB 1.935 41.081 39.000 0.243 0.000 1.208 174 F HN -0.169 nan 8.300 nan 0.000 0.453 175 P HA 0.170 nan 4.420 nan 0.000 0.235 175 P C -0.006 177.370 177.300 0.126 0.000 1.765 175 P CA 0.498 63.678 63.100 0.134 0.000 1.034 175 P CB -0.562 31.190 31.700 0.087 0.000 1.984 176 I N -2.801 117.856 120.570 0.145 0.000 3.621 176 I HA 0.297 4.467 4.170 0.001 0.000 0.325 176 I C 1.101 177.279 176.117 0.103 0.000 1.554 176 I CA -0.584 60.776 61.300 0.101 0.000 1.053 176 I CB 0.203 38.247 38.000 0.074 0.000 1.302 176 I HN -0.174 nan 8.210 nan 0.000 0.518 177 E N 2.416 122.674 120.200 0.097 0.000 2.012 177 E HA -0.205 4.145 4.350 0.001 0.000 0.197 177 E C 2.382 179.030 176.600 0.080 0.000 1.007 177 E CA 2.063 58.515 56.400 0.087 0.000 0.816 177 E CB -0.042 29.689 29.700 0.052 0.000 0.762 177 E HN 0.702 nan 8.360 nan 0.000 0.451 178 A N 0.904 123.754 122.820 0.050 0.000 1.902 178 A HA -0.161 4.160 4.320 0.001 0.000 0.217 178 A C 2.541 180.169 177.584 0.074 0.000 1.181 178 A CA 1.444 53.509 52.037 0.047 0.000 0.623 178 A CB -0.775 18.239 19.000 0.023 0.000 0.818 178 A HN 0.131 nan 8.150 nan 0.000 0.443 179 V N -0.696 119.251 119.914 0.054 0.000 2.287 179 V HA -0.354 3.767 4.120 0.001 0.000 0.248 179 V C 2.601 178.723 176.094 0.048 0.000 1.053 179 V CA 2.123 64.443 62.300 0.034 0.000 1.027 179 V CB -1.379 30.445 31.823 0.002 0.000 0.646 179 V HN 0.694 nan 8.190 nan 0.000 0.447 180 C N -1.027 118.318 119.300 0.075 0.000 2.432 180 C HA -0.124 4.337 4.460 0.001 0.000 0.280 180 C C 2.572 177.603 174.990 0.068 0.000 1.353 180 C CA 0.595 59.658 59.018 0.075 0.000 1.766 180 C CB -1.506 26.301 27.740 0.112 0.000 1.924 180 C HN 0.615 nan 8.230 nan 0.000 0.509 181 H N 0.842 119.924 119.070 0.020 0.000 2.333 181 H HA -0.067 4.490 4.556 0.001 0.000 0.302 181 H C 2.221 177.553 175.328 0.006 0.000 1.075 181 H CA 1.351 57.408 56.048 0.014 0.000 1.348 181 H CB 0.007 29.779 29.762 0.015 0.000 1.393 181 H HN 0.506 nan 8.280 nan 0.000 0.509 182 K N 0.224 120.687 120.400 0.105 0.000 2.063 182 K HA -0.147 4.173 4.320 0.001 0.000 0.208 182 K C 2.156 178.760 176.600 0.008 0.000 1.048 182 K CA 0.882 57.196 56.287 0.046 0.000 0.928 182 K CB -0.009 32.512 32.500 0.035 0.000 0.713 182 K HN 0.014 nan 8.250 nan 0.000 0.442 183 L N 0.723 121.946 121.223 0.000 0.000 2.046 183 L HA -0.155 4.186 4.340 0.001 0.000 0.208 183 L C 2.324 179.172 176.870 -0.037 0.000 1.077 183 L CA 1.726 56.554 54.840 -0.019 0.000 0.747 183 L CB -0.932 41.116 42.059 -0.018 0.000 0.896 183 L HN 0.153 nan 8.230 nan 0.000 0.432 184 A N -1.165 121.618 122.820 -0.062 0.000 1.972 184 A HA -0.199 4.122 4.320 0.001 0.000 0.219 184 A C 2.228 179.766 177.584 -0.077 0.000 1.169 184 A CA 1.513 53.493 52.037 -0.094 0.000 0.635 184 A CB -0.403 18.488 19.000 -0.182 0.000 0.810 184 A HN 0.508 nan 8.150 nan 0.000 0.446 185 E N 0.014 120.180 120.200 -0.058 0.000 2.072 185 E HA -0.155 4.195 4.350 0.001 0.000 0.191 185 E C 1.628 178.211 176.600 -0.029 0.000 0.985 185 E CA 1.022 57.401 56.400 -0.035 0.000 0.801 185 E CB -0.187 29.507 29.700 -0.011 0.000 0.750 185 E HN 0.542 nan 8.360 nan 0.000 0.452 186 N N 1.230 119.914 118.700 -0.026 0.000 2.205 186 N HA -0.171 4.570 4.740 0.001 0.000 0.186 186 N C 1.430 176.921 175.510 -0.031 0.000 1.015 186 N CA 0.997 54.032 53.050 -0.025 0.000 0.862 186 N CB -0.161 38.313 38.487 -0.023 0.000 0.986 186 N HN 0.309 nan 8.380 nan 0.000 0.429 187 E N 0.131 120.309 120.200 -0.038 0.000 2.204 187 E HA -0.024 4.326 4.350 0.001 0.000 0.195 187 E C 1.321 177.895 176.600 -0.042 0.000 0.990 187 E CA 0.647 57.021 56.400 -0.043 0.000 0.821 187 E CB 0.059 29.729 29.700 -0.050 0.000 0.750 187 E HN 0.397 nan 8.360 nan 0.000 0.477 188 I N 0.896 121.442 120.570 -0.039 0.000 4.018 188 I HA -0.055 4.116 4.170 0.001 0.000 0.337 188 I C 1.534 177.633 176.117 -0.029 0.000 1.327 188 I CA 0.105 61.383 61.300 -0.037 0.000 1.100 188 I CB 0.176 38.153 38.000 -0.038 0.000 1.025 188 I HN 0.061 nan 8.210 nan 0.000 0.396 189 E N 0.743 120.927 120.200 -0.026 0.000 2.511 189 E HA -0.068 4.283 4.350 0.001 0.000 0.196 189 E C 1.190 177.778 176.600 -0.021 0.000 1.066 189 E CA 0.416 56.804 56.400 -0.021 0.000 0.871 189 E CB 0.094 29.784 29.700 -0.018 0.000 0.863 189 E HN 0.389 nan 8.360 nan 0.000 0.520 190 E N 0.886 121.071 120.200 -0.024 0.000 2.166 190 E HA 0.023 4.374 4.350 0.001 0.000 0.192 190 E C 0.676 177.262 176.600 -0.024 0.000 0.967 190 E CA 0.233 56.619 56.400 -0.024 0.000 0.840 190 E CB 0.496 30.180 29.700 -0.026 0.000 0.795 190 E HN 0.169 nan 8.360 nan 0.000 0.470 191 V N 2.768 122.667 119.914 -0.026 0.000 2.470 191 V HA 0.010 4.131 4.120 0.001 0.000 0.276 191 V C 0.721 176.802 176.094 -0.022 0.000 1.040 191 V CA 0.425 62.710 62.300 -0.026 0.000 1.008 191 V CB 0.708 32.513 31.823 -0.030 0.000 0.990 191 V HN 0.069 nan 8.190 nan 0.000 0.477 192 E N 3.516 123.705 120.200 -0.019 0.000 2.364 192 E HA 0.103 4.454 4.350 0.001 0.000 0.203 192 E C 0.169 176.760 176.600 -0.015 0.000 0.888 192 E CA 0.028 56.418 56.400 -0.016 0.000 0.989 192 E CB 0.204 29.896 29.700 -0.014 0.000 0.985 192 E HN 0.989 nan 8.360 nan 0.000 0.499 193 D N 1.524 121.914 120.400 -0.016 0.000 2.345 193 D HA -0.022 4.618 4.640 0.001 0.000 0.247 193 D C 0.790 177.080 176.300 -0.016 0.000 1.108 193 D CA -0.077 53.914 54.000 -0.015 0.000 0.894 193 D CB 1.997 42.787 40.800 -0.015 0.000 1.203 193 D HN -0.084 nan 8.370 nan 0.000 0.430 194 E N 1.598 121.789 120.200 -0.014 0.000 2.118 194 E HA -0.238 4.113 4.350 0.001 0.000 0.195 194 E C 1.842 178.432 176.600 -0.016 0.000 0.992 194 E CA 1.219 57.611 56.400 -0.014 0.000 0.804 194 E CB -0.066 29.628 29.700 -0.011 0.000 0.741 194 E HN 0.649 nan 8.360 nan 0.000 0.458 195 A N 0.270 123.080 122.820 -0.016 0.000 1.933 195 A HA -0.141 4.179 4.320 0.001 0.000 0.218 195 A C 2.335 179.905 177.584 -0.024 0.000 1.175 195 A CA 1.746 53.772 52.037 -0.019 0.000 0.628 195 A CB -0.355 18.634 19.000 -0.018 0.000 0.814 195 A HN 0.232 nan 8.150 nan 0.000 0.444 196 S N -0.403 115.282 115.700 -0.025 0.000 2.377 196 S HA 0.026 4.496 4.470 0.001 0.000 0.223 196 S C 1.776 176.358 174.600 -0.031 0.000 1.030 196 S CA 1.124 59.306 58.200 -0.030 0.000 0.970 196 S CB -0.364 62.818 63.200 -0.030 0.000 0.830 196 S HN 0.516 nan 8.310 nan 0.000 0.473 197 L N 1.141 122.348 121.223 -0.026 0.000 2.131 197 L HA -0.095 4.246 4.340 0.001 0.000 0.210 197 L C 2.547 179.403 176.870 -0.024 0.000 1.092 197 L CA 1.048 55.873 54.840 -0.025 0.000 0.759 197 L CB -1.166 40.881 42.059 -0.021 0.000 0.903 197 L HN 0.276 nan 8.230 nan 0.000 0.435 198 T N 0.185 114.726 114.554 -0.022 0.000 2.737 198 T HA -0.122 4.228 4.350 0.001 0.000 0.265 198 T C 1.946 176.631 174.700 -0.025 0.000 1.038 198 T CA 1.351 63.439 62.100 -0.020 0.000 1.144 198 T CB -0.177 68.680 68.868 -0.018 0.000 0.866 198 T HN 0.178 nan 8.240 nan 0.000 0.434 199 I N 0.606 121.158 120.570 -0.031 0.000 2.315 199 I HA -0.080 4.091 4.170 0.001 0.000 0.248 199 I C 2.343 178.435 176.117 -0.042 0.000 1.117 199 I CA 0.784 62.061 61.300 -0.039 0.000 1.404 199 I CB -0.205 37.767 38.000 -0.047 0.000 1.071 199 I HN 0.204 nan 8.210 nan 0.000 0.419 200 L N 0.817 122.016 121.223 -0.040 0.000 1.994 200 L HA -0.258 4.083 4.340 0.001 0.000 0.208 200 L C 2.599 179.448 176.870 -0.036 0.000 1.071 200 L CA 1.794 56.609 54.840 -0.041 0.000 0.745 200 L CB -0.414 41.620 42.059 -0.040 0.000 0.892 200 L HN 0.243 nan 8.230 nan 0.000 0.431 201 K N -0.261 120.121 120.400 -0.030 0.000 2.097 201 K HA -0.264 4.056 4.320 0.001 0.000 0.206 201 K C 1.890 178.477 176.600 -0.021 0.000 1.049 201 K CA 1.835 58.107 56.287 -0.024 0.000 0.933 201 K CB -0.202 32.287 32.500 -0.019 0.000 0.717 201 K HN 0.407 nan 8.250 nan 0.000 0.442 202 D N 0.169 120.556 120.400 -0.022 0.000 2.097 202 D HA -0.177 4.464 4.640 0.001 0.000 0.195 202 D C 1.631 177.918 176.300 -0.021 0.000 0.989 202 D CA 1.475 55.463 54.000 -0.019 0.000 0.827 202 D CB 0.060 40.848 40.800 -0.020 0.000 0.966 202 D HN 0.307 nan 8.370 nan 0.000 0.456 203 A N 0.826 123.628 122.820 -0.030 0.000 1.969 203 A HA 0.076 4.397 4.320 0.001 0.000 0.218 203 A C 2.358 179.926 177.584 -0.027 0.000 1.169 203 A CA 1.866 53.883 52.037 -0.033 0.000 0.635 203 A CB -0.581 18.390 19.000 -0.049 0.000 0.810 203 A HN 0.359 nan 8.150 nan 0.000 0.445 204 A N -0.132 122.672 122.820 -0.027 0.000 2.119 204 A HA 0.381 4.701 4.320 0.001 0.000 0.216 204 A C 1.566 179.141 177.584 -0.014 0.000 1.152 204 A CA 0.708 52.731 52.037 -0.023 0.000 0.708 204 A CB -1.084 17.899 19.000 -0.029 0.000 0.805 204 A HN 0.811 nan 8.150 nan 0.000 0.460 205 G N -1.355 107.438 108.800 -0.011 0.000 2.254 205 G HA2 0.432 4.392 3.960 0.001 0.000 0.253 205 G HA3 0.432 4.392 3.960 0.001 0.000 0.253 205 G C 1.203 176.101 174.900 -0.003 0.000 1.246 205 G CA 0.161 45.258 45.100 -0.005 0.000 0.946 205 G HN 1.498 nan 8.290 nan 0.000 0.474 206 G N 1.667 110.467 108.800 -0.000 0.000 2.241 206 G HA2 -0.333 3.628 3.960 0.001 0.000 0.244 206 G HA3 -0.333 3.628 3.960 0.001 0.000 0.244 206 G C 1.142 176.042 174.900 -0.001 0.000 0.998 206 G CA 0.963 46.063 45.100 0.000 0.000 0.621 206 G HN 1.587 nan 8.290 nan 0.000 0.519 207 I N -4.056 116.513 120.570 -0.000 0.000 4.433 207 I HA 0.535 4.706 4.170 0.001 0.000 0.322 207 I C 0.127 176.246 176.117 0.004 0.000 1.284 207 I CA 0.534 61.835 61.300 0.002 0.000 1.269 207 I CB 1.012 39.014 38.000 0.004 0.000 1.219 207 I HN -0.018 nan 8.210 nan 0.000 0.436 208 D N 1.707 122.106 120.400 -0.002 0.000 2.328 208 D HA 0.493 5.134 4.640 0.001 0.000 0.243 208 D C 0.740 177.033 176.300 -0.011 0.000 1.324 208 D CA 0.020 54.017 54.000 -0.006 0.000 0.966 208 D CB 1.930 42.719 40.800 -0.019 0.000 1.324 208 D HN 0.214 nan 8.370 nan 0.000 0.549 209 A N 2.559 125.383 122.820 0.006 0.000 1.969 209 A HA 0.139 4.460 4.320 0.001 0.000 0.218 209 A C 2.130 179.708 177.584 -0.010 0.000 1.169 209 A CA 1.641 53.688 52.037 0.016 0.000 0.635 209 A CB -0.274 18.755 19.000 0.048 0.000 0.810 209 A HN 0.555 nan 8.150 nan 0.000 0.445 210 A N -0.395 122.387 122.820 -0.063 0.000 1.877 210 A HA -0.178 4.142 4.320 0.001 0.000 0.216 210 A C 2.285 179.738 177.584 -0.218 0.000 1.186 210 A CA 1.938 53.806 52.037 -0.281 0.000 0.620 210 A CB -0.549 18.236 19.000 -0.358 0.000 0.822 210 A HN 0.595 nan 8.150 nan 0.000 0.443 211 M N -0.761 118.765 119.600 -0.123 0.000 2.175 211 M HA -0.118 4.363 4.480 0.001 0.000 0.264 211 M C 2.314 178.577 176.300 -0.061 0.000 1.063 211 M CA 1.890 57.138 55.300 -0.088 0.000 1.119 211 M CB -0.122 32.439 32.600 -0.065 0.000 1.377 211 M HN 0.454 nan 8.290 nan 0.000 0.415 212 S N 0.528 116.202 115.700 -0.044 0.000 2.370 212 S HA -0.180 4.290 4.470 0.001 0.000 0.226 212 S C 1.296 175.887 174.600 -0.015 0.000 1.033 212 S CA 1.932 60.118 58.200 -0.023 0.000 1.011 212 S CB -0.415 62.780 63.200 -0.009 0.000 0.852 212 S HN 0.569 nan 8.310 nan 0.000 0.457 213 D N 1.262 121.654 120.400 -0.013 0.000 2.123 213 D HA 0.083 4.724 4.640 0.001 0.000 0.200 213 D C 2.239 178.538 176.300 -0.002 0.000 0.976 213 D CA 1.183 55.190 54.000 0.013 0.000 0.831 213 D CB -0.723 40.120 40.800 0.070 0.000 0.974 213 D HN 0.480 nan 8.370 nan 0.000 0.469 214 A N 1.176 123.974 122.820 -0.038 0.000 1.933 214 A HA -0.041 4.280 4.320 0.001 0.000 0.218 214 A C 2.283 179.852 177.584 -0.025 0.000 1.175 214 A CA 2.074 54.090 52.037 -0.035 0.000 0.628 214 A CB -0.574 18.387 19.000 -0.065 0.000 0.814 214 A HN 0.238 nan 8.150 nan 0.000 0.444 215 A N -0.530 122.274 122.820 -0.028 0.000 2.014 215 A HA 0.316 4.637 4.320 0.001 0.000 0.218 215 A C 2.377 179.953 177.584 -0.013 0.000 1.163 215 A CA 1.594 53.618 52.037 -0.022 0.000 0.652 215 A CB -0.683 18.302 19.000 -0.026 0.000 0.808 215 A HN 0.922 nan 8.150 nan 0.000 0.449 216 A N -0.543 122.272 122.820 -0.008 0.000 1.929 216 A HA -0.128 4.193 4.320 0.001 0.000 0.216 216 A C 2.059 179.644 177.584 0.002 0.000 1.176 216 A CA 1.412 53.448 52.037 -0.001 0.000 0.628 216 A CB -0.434 18.569 19.000 0.005 0.000 0.816 216 A HN 0.602 nan 8.150 nan 0.000 0.444 217 Q N -0.452 119.350 119.800 0.004 0.000 2.230 217 Q HA -0.071 4.270 4.340 0.001 0.000 0.202 217 Q C 1.926 177.926 176.000 0.001 0.000 0.963 217 Q CA 1.156 56.963 55.803 0.006 0.000 0.866 217 Q CB -0.063 28.683 28.738 0.012 0.000 0.931 217 Q HN 0.571 nan 8.270 nan 0.000 0.452 218 K N 0.694 121.092 120.400 -0.004 0.000 2.076 218 K HA -0.071 4.249 4.320 0.001 0.000 0.204 218 K C 2.184 178.781 176.600 -0.006 0.000 1.051 218 K CA 1.113 57.396 56.287 -0.006 0.000 0.949 218 K CB -0.061 32.432 32.500 -0.011 0.000 0.726 218 K HN 0.316 nan 8.250 nan 0.000 0.443 219 I N -1.407 119.158 120.570 -0.007 0.000 2.546 219 I HA -0.142 4.029 4.170 0.001 0.000 0.255 219 I C 1.796 177.911 176.117 -0.004 0.000 1.163 219 I CA 1.425 62.721 61.300 -0.006 0.000 1.457 219 I CB -0.146 37.849 38.000 -0.007 0.000 1.092 219 I HN -0.032 nan 8.210 nan 0.000 0.434 220 D N 1.680 122.079 120.400 -0.002 0.000 2.234 220 D HA 0.010 4.651 4.640 0.001 0.000 0.205 220 D C 2.270 178.570 176.300 -0.000 0.000 0.962 220 D CA 1.210 55.209 54.000 -0.000 0.000 0.855 220 D CB 0.420 41.221 40.800 0.002 0.000 0.951 220 D HN 0.481 nan 8.370 nan 0.000 0.500 221 A N 0.768 123.587 122.820 -0.001 0.000 2.015 221 A HA -0.082 4.239 4.320 0.001 0.000 0.219 221 A C 2.231 179.813 177.584 -0.002 0.000 1.163 221 A CA 0.975 53.011 52.037 -0.001 0.000 0.646 221 A CB -0.500 18.499 19.000 -0.001 0.000 0.806 221 A HN 0.467 nan 8.150 nan 0.000 0.448 222 I N -4.452 116.116 120.570 -0.003 0.000 3.708 222 I HA 0.265 4.435 4.170 0.001 0.000 0.302 222 I C 1.043 177.159 176.117 -0.003 0.000 1.255 222 I CA -0.179 61.119 61.300 -0.004 0.000 1.362 222 I CB -0.092 37.905 38.000 -0.005 0.000 1.100 222 I HN 0.003 nan 8.210 nan 0.000 0.434 223 V N 0.000 119.912 119.914 -0.003 0.000 2.409 223 V HA 0.000 4.121 4.120 0.001 0.000 0.244 223 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 223 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 223 V HN 0.000 nan 8.190 nan 0.000 0.556