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 2gr2_1_A DATA FIRST_RESID 6 DATA SEQUENCE LKAPVVVLGA GLASVSFVAE LRQAGYQGLI TVVGDEAERP YDRPPLSKDF DATA SEQUENCE MAHGDAEKIR LDCKRAPEVE WLLGVTAQSF DPQAHTVALS DGRTLPYGTL DATA SEQUENCE VLATGAAPRA LPTLQGATMP VHTLRTLEDA RRIQAGLRPQ SRLLIVGGGV DATA SEQUENCE IGLELAATAR TAGVHVSLVE TQPRLMSRAA PATLADFVAR YHAAQGVDLR DATA SEQUENCE FERSVTGSVD GVVLLDDGTR IAADMVVVGI GVLANDALAR AAGLACDDGI DATA SEQUENCE FVDAYGRTTC PDVYALGDVT RQRNPLSGRF ERIETWSNAQ NQGIAVARHL DATA SEQUENCE VDPTAPGYAE LPWYWSDQGA LRIQVAGLAS GDEEIVRGEV SLDAPKFTLI DATA SEQUENCE ELQKGRIVGA TCVNNARDFA PLRRLLAVGA KPDRAALADP ATDLRKLAAA DATA SEQUENCE V 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.845 176.870 -0.042 0.000 1.165 6 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 6 L CB 0.000 41.943 42.059 -0.193 0.000 0.961 7 K N 2.774 123.173 120.400 -0.001 0.000 2.159 7 K HA 0.910 5.229 4.320 -0.001 0.000 0.266 7 K C -0.034 176.597 176.600 0.053 0.000 0.975 7 K CA -0.356 55.952 56.287 0.035 0.000 0.865 7 K CB 1.995 34.525 32.500 0.050 0.000 1.087 7 K HN 0.562 nan 8.250 nan 0.000 0.446 8 A N 3.711 126.591 122.820 0.100 0.000 2.286 8 A HA 0.497 4.817 4.320 -0.001 0.000 0.286 8 A C -2.156 175.490 177.584 0.104 0.000 1.097 8 A CA -1.347 50.784 52.037 0.157 0.000 0.821 8 A CB -0.183 18.950 19.000 0.222 0.000 1.076 8 A HN 0.515 nan 8.150 nan 0.000 0.490 9 P HA 0.363 nan 4.420 nan 0.000 0.276 9 P C -0.831 176.553 177.300 0.141 0.000 1.244 9 P CA -0.266 62.919 63.100 0.142 0.000 0.801 9 P CB 0.893 32.654 31.700 0.102 0.000 1.006 10 V N 2.303 122.291 119.914 0.123 0.000 2.439 10 V HA 0.238 4.357 4.120 -0.001 0.000 0.282 10 V C 0.343 176.454 176.094 0.028 0.000 1.039 10 V CA -0.426 61.901 62.300 0.045 0.000 0.913 10 V CB 1.567 33.375 31.823 -0.025 0.000 0.983 10 V HN 0.262 nan 8.190 nan 0.000 0.460 11 V N 5.728 125.628 119.914 -0.022 0.000 2.487 11 V HA 0.511 4.631 4.120 -0.001 0.000 0.298 11 V C -0.321 175.673 176.094 -0.167 0.000 1.028 11 V CA -0.568 61.687 62.300 -0.076 0.000 0.860 11 V CB 2.091 33.884 31.823 -0.051 0.000 0.991 11 V HN 0.605 nan 8.190 nan 0.000 0.427 12 V N 6.011 125.835 119.914 -0.150 0.000 2.459 12 V HA 0.514 4.634 4.120 -0.001 0.000 0.295 12 V C -0.300 175.702 176.094 -0.153 0.000 1.029 12 V CA -0.617 61.569 62.300 -0.190 0.000 0.874 12 V CB 1.844 33.578 31.823 -0.148 0.000 0.985 12 V HN 0.634 nan 8.190 nan 0.000 0.438 13 L N 4.538 125.657 121.223 -0.173 0.000 2.280 13 L HA 0.864 5.204 4.340 -0.001 0.000 0.287 13 L C 0.571 177.387 176.870 -0.090 0.000 1.023 13 L CA -0.210 54.562 54.840 -0.113 0.000 0.819 13 L CB 1.159 43.143 42.059 -0.125 0.000 1.212 13 L HN 0.974 nan 8.230 nan 0.000 0.420 14 G N 2.590 111.365 108.800 -0.041 0.000 2.885 14 G HA2 0.172 4.131 3.960 -0.001 0.000 0.685 14 G HA3 0.172 4.131 3.960 -0.001 0.000 0.685 14 G C -0.503 174.411 174.900 0.022 0.000 1.216 14 G CA -0.300 44.785 45.100 -0.026 0.000 0.790 14 G HN 0.859 nan 8.290 nan 0.000 0.631 15 A N 1.089 123.938 122.820 0.049 0.000 2.705 15 A HA 0.815 5.134 4.320 -0.001 0.000 0.294 15 A C 1.147 178.737 177.584 0.010 0.000 1.039 15 A CA 1.102 53.222 52.037 0.137 0.000 1.005 15 A CB -0.089 19.044 19.000 0.222 0.000 1.192 15 A HN 2.151 nan 8.150 nan 0.000 0.513 16 G N -1.085 107.683 108.800 -0.053 0.000 2.531 16 G HA2 0.420 4.380 3.960 -0.001 0.000 0.281 16 G HA3 0.420 4.380 3.960 -0.001 0.000 0.281 16 G C 0.870 175.714 174.900 -0.093 0.000 1.382 16 G CA -0.106 44.912 45.100 -0.137 0.000 1.045 16 G HN 0.412 nan 8.290 nan 0.000 0.533 17 L N 0.328 121.473 121.223 -0.129 0.000 2.042 17 L HA -0.027 4.313 4.340 -0.001 0.000 0.210 17 L C 3.029 179.823 176.870 -0.127 0.000 1.076 17 L CA 2.849 57.606 54.840 -0.138 0.000 0.749 17 L CB -0.806 41.116 42.059 -0.229 0.000 0.893 17 L HN 0.536 nan 8.230 nan 0.000 0.432 18 A N -1.538 121.202 122.820 -0.134 0.000 1.883 18 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 18 A C 2.533 180.099 177.584 -0.030 0.000 1.186 18 A CA 2.185 54.154 52.037 -0.115 0.000 0.624 18 A CB -1.298 17.616 19.000 -0.143 0.000 0.822 18 A HN 0.557 nan 8.150 nan 0.000 0.444 19 S N -0.744 114.947 115.700 -0.015 0.000 2.353 19 S HA -0.142 4.327 4.470 -0.001 0.000 0.222 19 S C 1.928 176.645 174.600 0.196 0.000 1.035 19 S CA 1.787 60.029 58.200 0.070 0.000 1.025 19 S CB -0.570 62.672 63.200 0.070 0.000 0.902 19 S HN 0.310 nan 8.310 nan 0.000 0.440 20 V N 1.527 121.560 119.914 0.197 0.000 2.343 20 V HA -0.118 4.001 4.120 -0.001 0.000 0.247 20 V C 2.671 178.857 176.094 0.153 0.000 1.051 20 V CA 2.145 64.602 62.300 0.262 0.000 1.036 20 V CB -1.011 30.896 31.823 0.139 0.000 0.654 20 V HN 0.498 nan 8.190 nan 0.000 0.451 21 S N -0.259 115.482 115.700 0.069 0.000 2.368 21 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 21 S C 1.759 176.393 174.600 0.057 0.000 1.030 21 S CA 1.818 60.032 58.200 0.023 0.000 0.999 21 S CB -0.458 62.706 63.200 -0.060 0.000 0.844 21 S HN 0.616 nan 8.310 nan 0.000 0.459 22 F N 3.027 122.941 119.950 -0.060 0.000 2.075 22 F HA -0.163 4.364 4.527 -0.001 0.000 0.297 22 F C 2.318 178.084 175.800 -0.056 0.000 1.113 22 F CA 1.603 59.557 58.000 -0.076 0.000 1.218 22 F CB -0.586 38.352 39.000 -0.103 0.000 0.984 22 F HN 0.089 nan 8.300 nan 0.000 0.472 23 V N -0.469 119.467 119.914 0.037 0.000 2.515 23 V HA -0.054 4.065 4.120 -0.001 0.000 0.250 23 V C 2.365 178.412 176.094 -0.079 0.000 1.058 23 V CA 1.473 63.717 62.300 -0.092 0.000 1.064 23 V CB -1.884 29.935 31.823 -0.007 0.000 0.675 23 V HN 0.394 nan 8.190 nan 0.000 0.461 24 A N 0.679 123.502 122.820 0.004 0.000 1.902 24 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 24 A C 2.202 179.754 177.584 -0.053 0.000 1.181 24 A CA 2.094 54.137 52.037 0.010 0.000 0.623 24 A CB -0.658 18.369 19.000 0.046 0.000 0.818 24 A HN 0.675 nan 8.150 nan 0.000 0.443 25 E N 0.173 120.306 120.200 -0.111 0.000 2.106 25 E HA -0.084 4.266 4.350 -0.001 0.000 0.192 25 E C 1.822 178.310 176.600 -0.187 0.000 0.984 25 E CA 0.904 57.224 56.400 -0.134 0.000 0.806 25 E CB -0.400 29.216 29.700 -0.141 0.000 0.750 25 E HN 0.583 nan 8.360 nan 0.000 0.458 26 L N 0.176 121.208 121.223 -0.318 0.000 1.990 26 L HA -0.235 4.104 4.340 -0.001 0.000 0.213 26 L C 2.665 179.502 176.870 -0.055 0.000 1.072 26 L CA 1.482 56.161 54.840 -0.268 0.000 0.755 26 L CB -0.488 41.347 42.059 -0.373 0.000 0.889 26 L HN 0.162 nan 8.230 nan 0.000 0.432 27 R N -0.097 120.381 120.500 -0.036 0.000 2.083 27 R HA -0.150 4.189 4.340 -0.001 0.000 0.237 27 R C 2.168 178.457 176.300 -0.018 0.000 1.137 27 R CA 1.178 57.272 56.100 -0.010 0.000 0.951 27 R CB -0.753 29.542 30.300 -0.007 0.000 0.851 27 R HN 0.480 nan 8.270 nan 0.000 0.434 28 Q N 0.050 119.834 119.800 -0.027 0.000 2.167 28 Q HA 0.030 4.369 4.340 -0.001 0.000 0.202 28 Q C 1.905 177.893 176.000 -0.021 0.000 0.970 28 Q CA 1.395 57.187 55.803 -0.019 0.000 0.855 28 Q CB -0.273 28.457 28.738 -0.013 0.000 0.911 28 Q HN 0.315 nan 8.270 nan 0.000 0.438 29 A N -0.228 122.573 122.820 -0.033 0.000 2.168 29 A HA 0.265 4.584 4.320 -0.001 0.000 0.215 29 A C 1.517 179.093 177.584 -0.013 0.000 1.152 29 A CA 1.318 53.337 52.037 -0.029 0.000 0.716 29 A CB -0.117 18.852 19.000 -0.053 0.000 0.794 29 A HN 0.447 nan 8.150 nan 0.000 0.465 30 G N -2.865 105.933 108.800 -0.003 0.000 2.175 30 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.182 30 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.182 30 G C -0.002 174.908 174.900 0.016 0.000 1.003 30 G CA 0.014 45.112 45.100 -0.003 0.000 0.666 30 G HN 0.822 nan 8.290 nan 0.000 0.506 31 Y N 2.164 122.410 120.300 -0.089 0.000 2.465 31 Y HA 0.536 5.085 4.550 -0.001 0.000 0.331 31 Y C 0.985 176.839 175.900 -0.077 0.000 1.102 31 Y CA 0.084 58.130 58.100 -0.090 0.000 1.358 31 Y CB 0.966 39.352 38.460 -0.123 0.000 1.213 31 Y HN 0.118 nan 8.280 nan 0.000 0.525 32 Q N 4.951 124.341 119.800 -0.683 0.000 2.159 32 Q HA 0.263 4.602 4.340 -0.001 0.000 0.217 32 Q C 0.539 176.126 176.000 -0.689 0.000 0.818 32 Q CA 0.291 55.770 55.803 -0.540 0.000 1.008 32 Q CB 1.112 29.690 28.738 -0.267 0.000 1.148 32 Q HN 0.939 nan 8.270 nan 0.000 0.491 33 G N 0.345 108.336 108.800 -1.348 0.000 2.588 33 G HA2 0.468 4.428 3.960 -0.001 0.000 0.281 33 G HA3 0.468 4.428 3.960 -0.001 0.000 0.281 33 G C -0.098 174.579 174.900 -0.372 0.000 1.236 33 G CA -0.647 44.037 45.100 -0.693 0.000 0.969 33 G HN 0.143 nan 8.290 nan 0.000 0.504 34 L N -0.339 120.850 121.223 -0.057 0.000 2.485 34 L HA 0.241 4.580 4.340 -0.001 0.000 0.275 34 L C -0.068 176.872 176.870 0.116 0.000 1.207 34 L CA 0.503 55.348 54.840 0.009 0.000 0.855 34 L CB 0.403 42.477 42.059 0.024 0.000 1.114 34 L HN 0.229 nan 8.230 nan 0.000 0.485 35 I N 1.935 122.525 120.570 0.033 0.000 2.499 35 I HA 0.303 4.473 4.170 -0.001 0.000 0.288 35 I C -0.631 175.418 176.117 -0.114 0.000 1.048 35 I CA -0.277 61.026 61.300 0.003 0.000 1.062 35 I CB 2.202 40.190 38.000 -0.020 0.000 1.238 35 I HN 0.502 nan 8.210 nan 0.000 0.426 36 T N 5.199 119.686 114.554 -0.112 0.000 2.848 36 T HA 0.546 4.896 4.350 -0.001 0.000 0.285 36 T C -0.482 174.101 174.700 -0.195 0.000 0.995 36 T CA -0.534 61.472 62.100 -0.158 0.000 0.970 36 T CB 2.275 71.102 68.868 -0.068 0.000 0.976 36 T HN 0.150 nan 8.240 nan 0.000 0.441 37 V N 3.474 123.219 119.914 -0.282 0.000 2.448 37 V HA 0.481 4.600 4.120 -0.001 0.000 0.295 37 V C -0.280 175.789 176.094 -0.041 0.000 1.025 37 V CA -0.772 61.400 62.300 -0.213 0.000 0.859 37 V CB 1.879 33.456 31.823 -0.410 0.000 0.988 37 V HN 0.728 nan 8.190 nan 0.000 0.431 38 V N 3.973 123.882 119.914 -0.009 0.000 2.347 38 V HA 0.762 4.882 4.120 -0.001 0.000 0.280 38 V C 0.641 176.768 176.094 0.056 0.000 1.021 38 V CA -0.209 62.109 62.300 0.030 0.000 0.847 38 V CB 1.430 33.257 31.823 0.008 0.000 0.990 38 V HN 0.973 nan 8.190 nan 0.000 0.444 39 G N 2.641 111.495 108.800 0.091 0.000 2.609 39 G HA2 0.502 4.461 3.960 -0.001 0.000 0.308 39 G HA3 0.502 4.461 3.960 -0.001 0.000 0.308 39 G C 0.270 175.208 174.900 0.064 0.000 1.369 39 G CA -0.386 44.764 45.100 0.082 0.000 0.958 39 G HN 0.707 nan 8.290 nan 0.000 0.499 40 D N 1.218 121.645 120.400 0.044 0.000 2.234 40 D HA -0.082 4.558 4.640 -0.001 0.000 0.205 40 D C 0.530 176.859 176.300 0.048 0.000 0.962 40 D CA 0.516 54.541 54.000 0.041 0.000 0.855 40 D CB 0.108 40.925 40.800 0.030 0.000 0.951 40 D HN 0.505 nan 8.370 nan 0.000 0.500 41 E N 0.315 120.549 120.200 0.057 0.000 2.316 41 E HA 0.379 4.728 4.350 -0.001 0.000 0.275 41 E C -0.355 176.291 176.600 0.076 0.000 1.029 41 E CA -0.310 56.135 56.400 0.076 0.000 0.871 41 E CB 1.127 30.900 29.700 0.121 0.000 1.022 41 E HN 0.221 nan 8.360 nan 0.000 0.418 42 A N 4.994 127.850 122.820 0.060 0.000 3.037 42 A HA 0.075 4.395 4.320 -0.001 0.000 0.272 42 A C -0.282 177.329 177.584 0.046 0.000 1.723 42 A CA 0.021 52.088 52.037 0.050 0.000 1.413 42 A CB -0.061 18.960 19.000 0.036 0.000 1.112 42 A HN 0.426 nan 8.150 nan 0.000 0.606 43 E N 0.324 120.565 120.200 0.068 0.000 2.321 43 E HA 0.225 4.575 4.350 -0.001 0.000 0.278 43 E C -0.750 175.891 176.600 0.068 0.000 0.902 43 E CA -0.921 55.520 56.400 0.069 0.000 0.758 43 E CB 1.667 31.453 29.700 0.144 0.000 1.213 43 E HN 0.562 nan 8.360 nan 0.000 0.426 44 R N 2.611 123.123 120.500 0.019 0.000 2.537 44 R HA 0.083 4.422 4.340 -0.001 0.000 0.281 44 R C -2.323 173.988 176.300 0.018 0.000 0.988 44 R CA -0.531 55.545 56.100 -0.039 0.000 1.077 44 R CB -0.140 30.128 30.300 -0.053 0.000 0.932 44 R HN 0.118 nan 8.270 nan 0.000 0.409 45 P HA -0.026 nan 4.420 nan 0.000 0.263 45 P C -1.564 175.741 177.300 0.009 0.000 1.175 45 P CA 0.687 63.720 63.100 -0.112 0.000 0.761 45 P CB 0.105 31.627 31.700 -0.298 0.000 0.794 46 Y N -0.373 119.885 120.300 -0.071 0.000 2.615 46 Y HA 0.682 5.231 4.550 -0.001 0.000 0.341 46 Y C -0.864 175.036 175.900 0.000 0.000 1.089 46 Y CA -1.551 56.522 58.100 -0.045 0.000 1.049 46 Y CB 1.005 39.418 38.460 -0.078 0.000 1.296 46 Y HN 0.091 nan 8.280 nan 0.000 0.470 47 D N 0.779 121.299 120.400 0.201 0.000 2.210 47 D HA 0.381 5.020 4.640 -0.001 0.000 0.249 47 D C 0.405 176.845 176.300 0.233 0.000 1.062 47 D CA -0.440 53.676 54.000 0.193 0.000 0.891 47 D CB 1.588 42.559 40.800 0.285 0.000 1.186 47 D HN 0.747 nan 8.370 nan 0.000 0.432 48 R N 2.405 123.006 120.500 0.168 0.000 2.156 48 R HA 0.059 4.398 4.340 -0.001 0.000 0.207 48 R C -0.993 175.372 176.300 0.109 0.000 1.040 48 R CA 0.331 56.514 56.100 0.139 0.000 1.013 48 R CB -0.621 29.717 30.300 0.063 0.000 0.931 48 R HN 0.362 nan 8.270 nan 0.000 0.465 49 P HA -0.101 nan 4.420 nan 0.000 0.216 49 P C -1.613 175.744 177.300 0.095 0.000 1.150 49 P CA 1.481 64.616 63.100 0.060 0.000 0.843 49 P CB -0.833 30.925 31.700 0.096 0.000 0.787 50 P HA -0.097 nan 4.420 nan 0.000 0.222 50 P C 1.362 178.755 177.300 0.155 0.000 1.147 50 P CA 1.006 64.192 63.100 0.145 0.000 0.790 50 P CB -0.553 31.242 31.700 0.158 0.000 0.780 51 L N -0.687 120.595 121.223 0.097 0.000 2.127 51 L HA -0.149 4.191 4.340 -0.001 0.000 0.211 51 L C 1.832 178.787 176.870 0.142 0.000 1.089 51 L CA 1.959 56.856 54.840 0.094 0.000 0.757 51 L CB -0.919 41.147 42.059 0.012 0.000 0.899 51 L HN 0.124 nan 8.230 nan 0.000 0.434 52 S N -2.400 113.351 115.700 0.086 0.000 2.582 52 S HA 0.228 4.698 4.470 -0.001 0.000 0.234 52 S C 0.643 175.277 174.600 0.058 0.000 0.961 52 S CA -0.569 57.669 58.200 0.062 0.000 0.953 52 S CB 0.384 63.601 63.200 0.028 0.000 0.800 52 S HN 0.333 nan 8.310 nan 0.000 0.471 53 K N 0.916 121.362 120.400 0.076 0.000 3.794 53 K HA 0.361 4.681 4.320 -0.001 0.000 0.302 53 K C 0.201 176.809 176.600 0.014 0.000 0.990 53 K CA -0.357 55.964 56.287 0.056 0.000 1.564 53 K CB -0.217 32.336 32.500 0.088 0.000 3.353 53 K HN -0.149 nan 8.250 nan 0.000 1.009 54 D N 0.949 121.362 120.400 0.022 0.000 2.178 54 D HA -0.105 4.535 4.640 -0.001 0.000 0.202 54 D C 1.563 177.794 176.300 -0.115 0.000 0.974 54 D CA 0.935 54.875 54.000 -0.099 0.000 0.841 54 D CB -0.084 40.744 40.800 0.047 0.000 0.953 54 D HN 0.162 nan 8.370 nan 0.000 0.478 55 F N 0.906 120.819 119.950 -0.062 0.000 2.126 55 F HA -0.229 4.298 4.527 -0.001 0.000 0.299 55 F C 2.148 177.901 175.800 -0.079 0.000 1.096 55 F CA 1.078 59.052 58.000 -0.043 0.000 1.255 55 F CB -0.140 38.850 39.000 -0.016 0.000 0.997 55 F HN -0.151 nan 8.300 nan 0.000 0.479 56 M N 0.589 120.163 119.600 -0.044 0.000 2.159 56 M HA -0.063 4.416 4.480 -0.001 0.000 0.263 56 M C 2.153 178.312 176.300 -0.234 0.000 1.063 56 M CA 1.836 57.075 55.300 -0.102 0.000 1.110 56 M CB -1.166 31.437 32.600 0.006 0.000 1.374 56 M HN 0.226 nan 8.290 nan 0.000 0.411 57 A N -1.882 120.749 122.820 -0.315 0.000 1.903 57 A HA -0.077 4.242 4.320 -0.001 0.000 0.213 57 A C 1.701 179.065 177.584 -0.366 0.000 1.185 57 A CA 1.501 53.294 52.037 -0.406 0.000 0.628 57 A CB -0.781 17.851 19.000 -0.614 0.000 0.830 57 A HN 0.724 nan 8.150 nan 0.000 0.446 58 H N -2.611 116.354 119.070 -0.175 0.000 2.855 58 H HA 0.374 4.929 4.556 -0.001 0.000 0.259 58 H C 1.445 176.612 175.328 -0.269 0.000 0.972 58 H CA 0.158 56.108 56.048 -0.164 0.000 1.213 58 H CB 0.564 30.278 29.762 -0.080 0.000 1.451 58 H HN 0.601 nan 8.280 nan 0.000 0.484 59 G N 1.541 110.048 108.800 -0.489 0.000 2.153 59 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.252 59 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.252 59 G C -0.329 174.371 174.900 -0.334 0.000 0.994 59 G CA 0.510 45.105 45.100 -0.842 0.000 0.698 59 G HN 0.454 nan 8.290 nan 0.000 0.521 60 D N 0.332 120.716 120.400 -0.026 0.000 2.428 60 D HA 0.660 5.299 4.640 -0.001 0.000 0.221 60 D C 1.368 177.849 176.300 0.302 0.000 1.123 60 D CA 0.283 54.366 54.000 0.139 0.000 0.869 60 D CB 0.644 41.498 40.800 0.090 0.000 1.032 60 D HN 0.320 nan 8.370 nan 0.000 0.506 61 A N 4.175 127.187 122.820 0.320 0.000 2.121 61 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 61 A C 1.573 179.200 177.584 0.072 0.000 1.154 61 A CA 0.799 52.933 52.037 0.161 0.000 0.679 61 A CB -0.067 18.940 19.000 0.011 0.000 0.795 61 A HN 0.459 nan 8.150 nan 0.000 0.458 62 E N 0.299 120.547 120.200 0.080 0.000 2.511 62 E HA -0.031 4.319 4.350 -0.001 0.000 0.196 62 E C 1.077 177.715 176.600 0.063 0.000 1.066 62 E CA 0.592 57.022 56.400 0.051 0.000 0.871 62 E CB -0.114 29.608 29.700 0.037 0.000 0.863 62 E HN 0.645 nan 8.360 nan 0.000 0.520 63 K N 0.471 120.928 120.400 0.095 0.000 2.374 63 K HA 0.180 4.500 4.320 -0.001 0.000 0.196 63 K C 1.626 178.290 176.600 0.106 0.000 1.023 63 K CA 0.186 56.532 56.287 0.098 0.000 1.103 63 K CB 0.399 32.971 32.500 0.120 0.000 0.848 63 K HN 0.185 nan 8.250 nan 0.000 0.528 64 I N -2.522 118.107 120.570 0.099 0.000 4.081 64 I HA 0.243 4.412 4.170 -0.001 0.000 0.333 64 I C -0.261 175.929 176.117 0.120 0.000 1.413 64 I CA -0.698 60.667 61.300 0.107 0.000 1.110 64 I CB 0.356 38.400 38.000 0.075 0.000 1.082 64 I HN -0.212 nan 8.210 nan 0.000 0.402 65 R N 2.125 122.678 120.500 0.088 0.000 2.539 65 R HA 0.490 4.829 4.340 -0.001 0.000 0.275 65 R C -0.318 176.022 176.300 0.067 0.000 1.077 65 R CA -0.526 55.621 56.100 0.078 0.000 1.097 65 R CB 1.239 31.557 30.300 0.030 0.000 1.018 65 R HN 0.310 nan 8.270 nan 0.000 0.483 66 L N 1.315 122.561 121.223 0.039 0.000 2.417 66 L HA 0.085 4.424 4.340 -0.001 0.000 0.268 66 L C 0.597 177.458 176.870 -0.014 0.000 1.158 66 L CA -0.450 54.404 54.840 0.023 0.000 0.819 66 L CB 0.472 42.520 42.059 -0.017 0.000 1.112 66 L HN 0.479 nan 8.230 nan 0.000 0.458 67 D N 0.924 121.334 120.400 0.016 0.000 2.365 67 D HA 0.125 4.765 4.640 -0.001 0.000 0.237 67 D C 0.112 176.412 176.300 0.000 0.000 1.190 67 D CA -0.335 53.670 54.000 0.009 0.000 0.867 67 D CB 0.826 41.649 40.800 0.038 0.000 1.050 67 D HN 0.433 nan 8.370 nan 0.000 0.491 68 C N 4.778 124.054 119.300 -0.040 0.000 2.693 68 C HA 0.094 4.553 4.460 -0.001 0.000 0.286 68 C C 2.063 177.104 174.990 0.086 0.000 1.277 68 C CA -0.453 58.567 59.018 0.004 0.000 1.705 68 C CB -1.172 26.448 27.740 -0.199 0.000 1.879 68 C HN 0.703 nan 8.230 nan 0.000 0.607 69 K N 1.103 121.535 120.400 0.054 0.000 2.228 69 K HA 0.002 4.321 4.320 -0.001 0.000 0.202 69 K C 1.631 178.270 176.600 0.066 0.000 1.051 69 K CA 0.823 57.145 56.287 0.059 0.000 0.960 69 K CB -0.212 32.310 32.500 0.037 0.000 0.743 69 K HN 0.379 nan 8.250 nan 0.000 0.458 70 R N 0.691 121.230 120.500 0.065 0.000 2.323 70 R HA 0.096 4.436 4.340 -0.001 0.000 0.198 70 R C 0.210 176.552 176.300 0.071 0.000 0.988 70 R CA 0.472 56.606 56.100 0.057 0.000 1.041 70 R CB 0.263 30.591 30.300 0.046 0.000 0.926 70 R HN 0.224 nan 8.270 nan 0.000 0.476 71 A N 2.158 125.049 122.820 0.119 0.000 3.150 71 A HA 0.305 4.624 4.320 -0.001 0.000 0.328 71 A C -2.353 175.322 177.584 0.151 0.000 1.104 71 A CA -1.518 50.606 52.037 0.146 0.000 0.937 71 A CB 0.140 19.296 19.000 0.260 0.000 1.073 71 A HN -0.046 nan 8.150 nan 0.000 0.497 72 P HA 0.134 nan 4.420 nan 0.000 0.272 72 P C -0.259 177.068 177.300 0.044 0.000 1.230 72 P CA 0.474 63.617 63.100 0.071 0.000 0.788 72 P CB 0.489 32.210 31.700 0.035 0.000 0.949 73 E N -2.080 118.144 120.200 0.041 0.000 2.320 73 E HA -0.119 4.231 4.350 -0.001 0.000 0.234 73 E C -0.741 175.838 176.600 -0.035 0.000 1.183 73 E CA 0.598 56.998 56.400 0.001 0.000 0.713 73 E CB -2.058 27.623 29.700 -0.032 0.000 1.226 73 E HN 0.228 nan 8.360 nan 0.000 0.382 74 V N 0.641 120.534 119.914 -0.035 0.000 2.495 74 V HA 0.276 4.396 4.120 -0.001 0.000 0.298 74 V C 0.426 176.354 176.094 -0.275 0.000 1.031 74 V CA -0.635 61.517 62.300 -0.246 0.000 0.871 74 V CB 1.962 33.493 31.823 -0.486 0.000 0.988 74 V HN 0.207 nan 8.190 nan 0.000 0.432 75 E N 3.785 123.821 120.200 -0.274 0.000 2.130 75 E HA 0.292 4.642 4.350 -0.001 0.000 0.284 75 E C -1.558 174.888 176.600 -0.256 0.000 1.018 75 E CA -0.477 55.837 56.400 -0.142 0.000 0.817 75 E CB 0.686 30.352 29.700 -0.056 0.000 1.078 75 E HN 0.605 nan 8.360 nan 0.000 0.396 76 W N 5.724 127.039 121.300 0.024 0.000 2.314 76 W HA 0.321 4.981 4.660 -0.000 0.000 0.310 76 W C -0.587 175.945 176.519 0.021 0.000 1.075 76 W CA -0.643 56.715 57.345 0.022 0.000 1.253 76 W CB 0.705 30.178 29.460 0.022 0.000 1.238 76 W HN 0.393 nan 8.180 nan 0.000 0.440 77 L N 5.927 127.259 121.223 0.181 0.000 2.352 77 L HA 0.307 4.647 4.340 -0.001 0.000 0.272 77 L C 0.014 176.964 176.870 0.134 0.000 1.109 77 L CA -0.389 54.526 54.840 0.124 0.000 0.952 77 L CB -0.434 41.667 42.059 0.070 0.000 1.314 77 L HN 0.319 nan 8.230 nan 0.000 0.427 78 L N 1.980 123.289 121.223 0.143 0.000 2.418 78 L HA 0.423 4.762 4.340 -0.001 0.000 0.265 78 L C 1.378 178.295 176.870 0.079 0.000 1.143 78 L CA -0.062 54.846 54.840 0.114 0.000 0.809 78 L CB 0.746 42.865 42.059 0.100 0.000 1.124 78 L HN 0.751 nan 8.230 nan 0.000 0.456 79 G N 1.862 110.703 108.800 0.067 0.000 2.153 79 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.252 79 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.252 79 G C -0.264 174.665 174.900 0.048 0.000 0.994 79 G CA 0.051 45.182 45.100 0.052 0.000 0.698 79 G HN 0.359 nan 8.290 nan 0.000 0.521 80 V N 0.175 120.120 119.914 0.052 0.000 2.604 80 V HA 0.735 4.855 4.120 -0.001 0.000 0.305 80 V C 0.274 176.392 176.094 0.041 0.000 1.043 80 V CA -0.369 61.959 62.300 0.045 0.000 0.888 80 V CB 2.135 33.987 31.823 0.049 0.000 0.995 80 V HN 0.258 nan 8.190 nan 0.000 0.429 81 T N 3.655 118.231 114.554 0.036 0.000 2.779 81 T HA 0.614 4.963 4.350 -0.001 0.000 0.280 81 T C 0.149 174.871 174.700 0.036 0.000 0.987 81 T CA -0.221 61.899 62.100 0.032 0.000 0.966 81 T CB 1.486 70.371 68.868 0.028 0.000 0.933 81 T HN 0.941 nan 8.240 nan 0.000 0.442 82 A N 3.128 125.970 122.820 0.037 0.000 2.404 82 A HA 0.256 4.575 4.320 -0.001 0.000 0.273 82 A C 1.058 178.676 177.584 0.056 0.000 1.144 82 A CA -0.209 51.858 52.037 0.050 0.000 0.806 82 A CB 0.236 19.264 19.000 0.047 0.000 1.080 82 A HN 0.960 nan 8.150 nan 0.000 0.509 83 Q N 1.075 120.910 119.800 0.058 0.000 2.373 83 Q HA 0.127 4.466 4.340 -0.001 0.000 0.210 83 Q C 0.286 176.312 176.000 0.042 0.000 0.913 83 Q CA 0.983 56.811 55.803 0.042 0.000 0.911 83 Q CB 0.280 29.037 28.738 0.031 0.000 1.040 83 Q HN 0.969 nan 8.270 nan 0.000 0.521 84 S N -0.616 115.127 115.700 0.071 0.000 2.615 84 S HA 0.586 5.056 4.470 -0.001 0.000 0.268 84 S C -1.308 173.394 174.600 0.169 0.000 1.146 84 S CA -1.135 57.092 58.200 0.046 0.000 0.818 84 S CB 0.823 64.011 63.200 -0.019 0.000 1.111 84 S HN 0.252 nan 8.310 nan 0.000 0.465 85 F N -0.421 119.543 119.950 0.022 0.000 2.599 85 F HA 0.832 5.358 4.527 -0.001 0.000 0.311 85 F C -1.140 174.695 175.800 0.058 0.000 1.076 85 F CA -0.792 57.245 58.000 0.062 0.000 0.937 85 F CB 1.476 40.517 39.000 0.069 0.000 1.282 85 F HN 0.592 nan 8.300 nan 0.000 0.460 86 D N 3.843 124.386 120.400 0.239 0.000 2.441 86 D HA 0.344 4.983 4.640 -0.001 0.000 0.231 86 D C -2.024 174.373 176.300 0.161 0.000 1.073 86 D CA -2.518 51.537 54.000 0.092 0.000 0.850 86 D CB 2.044 42.878 40.800 0.058 0.000 1.062 86 D HN 0.336 nan 8.370 nan 0.000 0.524 87 P HA -0.022 nan 4.420 nan 0.000 0.241 87 P C 0.874 178.065 177.300 -0.181 0.000 1.191 87 P CA 0.652 63.804 63.100 0.088 0.000 0.771 87 P CB 0.796 32.614 31.700 0.197 0.000 0.929 88 Q N 0.084 119.855 119.800 -0.050 0.000 2.061 88 Q HA 0.095 4.435 4.340 -0.001 0.000 0.195 88 Q C 2.327 178.392 176.000 0.108 0.000 0.967 88 Q CA 1.278 57.093 55.803 0.021 0.000 0.829 88 Q CB -0.563 28.193 28.738 0.031 0.000 0.900 88 Q HN 0.140 nan 8.270 nan 0.000 0.450 89 A N 0.241 123.093 122.820 0.055 0.000 2.168 89 A HA -0.116 4.204 4.320 -0.001 0.000 0.215 89 A C -0.401 177.220 177.584 0.061 0.000 1.152 89 A CA 0.690 52.767 52.037 0.066 0.000 0.716 89 A CB -0.556 18.464 19.000 0.034 0.000 0.794 89 A HN 0.538 nan 8.150 nan 0.000 0.465 90 H N 0.027 118.962 119.070 -0.223 0.000 2.750 90 H HA -0.113 4.443 4.556 -0.000 0.000 0.327 90 H C 0.215 175.181 175.328 -0.603 0.000 1.199 90 H CA 0.832 56.426 56.048 -0.756 0.000 1.149 90 H CB -2.172 27.123 29.762 -0.779 0.000 1.543 90 H HN 0.702 nan 8.280 nan 0.000 0.427 91 T N -3.079 111.448 114.554 -0.046 0.000 2.896 91 T HA 0.767 5.117 4.350 -0.001 0.000 0.297 91 T C -0.427 174.475 174.700 0.336 0.000 1.108 91 T CA -0.760 61.432 62.100 0.153 0.000 1.004 91 T CB 2.590 71.511 68.868 0.089 0.000 1.159 91 T HN 0.100 nan 8.240 nan 0.000 0.499 92 V N 1.093 121.169 119.914 0.271 0.000 2.531 92 V HA 0.774 4.893 4.120 -0.001 0.000 0.301 92 V C 0.271 176.451 176.094 0.144 0.000 1.034 92 V CA -1.050 61.389 62.300 0.231 0.000 0.865 92 V CB 1.362 33.286 31.823 0.168 0.000 0.995 92 V HN 1.341 nan 8.190 nan 0.000 0.424 93 A N 6.186 129.081 122.820 0.125 0.000 2.289 93 A HA 0.820 5.139 4.320 -0.001 0.000 0.298 93 A C -0.501 177.124 177.584 0.069 0.000 1.208 93 A CA -0.341 51.745 52.037 0.081 0.000 0.845 93 A CB 0.290 19.328 19.000 0.064 0.000 1.125 93 A HN 0.811 nan 8.150 nan 0.000 0.517 94 L N 2.333 123.590 121.223 0.055 0.000 2.344 94 L HA 0.315 4.654 4.340 -0.001 0.000 0.272 94 L C 1.689 178.582 176.870 0.038 0.000 1.035 94 L CA -0.312 54.556 54.840 0.047 0.000 0.807 94 L CB 1.866 43.951 42.059 0.044 0.000 1.237 94 L HN 0.948 nan 8.230 nan 0.000 0.442 95 S N -0.732 114.989 115.700 0.035 0.000 2.442 95 S HA -0.175 4.295 4.470 -0.001 0.000 0.236 95 S C 0.958 175.575 174.600 0.028 0.000 1.007 95 S CA 1.152 59.370 58.200 0.029 0.000 0.965 95 S CB -0.456 62.761 63.200 0.028 0.000 0.773 95 S HN 0.849 nan 8.310 nan 0.000 0.504 96 D N 0.149 120.567 120.400 0.030 0.000 2.328 96 D HA 0.294 4.933 4.640 -0.001 0.000 0.221 96 D C 1.354 177.669 176.300 0.026 0.000 1.072 96 D CA 0.472 54.488 54.000 0.028 0.000 0.850 96 D CB -0.570 40.248 40.800 0.030 0.000 0.922 96 D HN 0.548 nan 8.370 nan 0.000 0.516 97 G N -0.015 108.802 108.800 0.027 0.000 2.176 97 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.253 97 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.253 97 G C 0.320 175.237 174.900 0.028 0.000 0.979 97 G CA -0.233 44.882 45.100 0.026 0.000 0.641 97 G HN 0.325 nan 8.290 nan 0.000 0.530 98 R N 0.388 120.907 120.500 0.031 0.000 2.543 98 R HA 0.703 5.042 4.340 -0.001 0.000 0.268 98 R C -0.120 176.205 176.300 0.041 0.000 1.067 98 R CA -0.000 56.120 56.100 0.033 0.000 1.142 98 R CB 0.470 30.789 30.300 0.033 0.000 1.110 98 R HN 0.176 nan 8.270 nan 0.000 0.549 99 T N 1.737 116.317 114.554 0.043 0.000 2.841 99 T HA 0.531 4.881 4.350 -0.001 0.000 0.283 99 T C -0.141 174.595 174.700 0.060 0.000 1.000 99 T CA -0.624 61.509 62.100 0.056 0.000 0.977 99 T CB 1.383 70.281 68.868 0.051 0.000 0.979 99 T HN 0.201 nan 8.240 nan 0.000 0.446 100 L N 5.024 126.296 121.223 0.082 0.000 2.307 100 L HA 0.519 4.859 4.340 -0.001 0.000 0.284 100 L C -2.115 174.827 176.870 0.121 0.000 1.023 100 L CA -2.326 52.567 54.840 0.089 0.000 0.810 100 L CB 1.794 43.906 42.059 0.087 0.000 1.231 100 L HN 0.359 nan 8.230 nan 0.000 0.423 101 P HA 0.228 nan 4.420 nan 0.000 0.281 101 P C -1.747 175.645 177.300 0.152 0.000 1.249 101 P CA -0.220 62.921 63.100 0.069 0.000 0.810 101 P CB 0.955 32.671 31.700 0.026 0.000 1.008 102 Y N -1.865 118.485 120.300 0.082 0.000 2.534 102 Y HA 0.700 5.250 4.550 -0.000 0.000 0.345 102 Y C 0.834 176.800 175.900 0.109 0.000 1.031 102 Y CA -0.974 57.170 58.100 0.073 0.000 1.022 102 Y CB 0.675 39.158 38.460 0.039 0.000 1.292 102 Y HN 0.394 nan 8.280 nan 0.000 0.459 103 G N 0.650 109.607 108.800 0.260 0.000 2.490 103 G HA2 0.232 4.192 3.960 -0.001 0.000 0.211 103 G HA3 0.232 4.192 3.960 -0.001 0.000 0.211 103 G C -0.296 174.833 174.900 0.381 0.000 1.159 103 G CA 0.468 45.690 45.100 0.203 0.000 0.819 103 G HN 0.598 nan 8.290 nan 0.000 0.539 104 T N 0.574 115.327 114.554 0.332 0.000 2.841 104 T HA 0.539 4.889 4.350 -0.001 0.000 0.285 104 T C -1.540 173.152 174.700 -0.012 0.000 0.991 104 T CA -0.394 61.833 62.100 0.212 0.000 0.966 104 T CB 2.523 71.415 68.868 0.039 0.000 0.962 104 T HN 0.093 nan 8.240 nan 0.000 0.438 105 L N 4.296 125.340 121.223 -0.298 0.000 2.329 105 L HA 0.805 5.145 4.340 -0.001 0.000 0.279 105 L C -1.192 175.431 176.870 -0.412 0.000 1.014 105 L CA -0.595 53.832 54.840 -0.688 0.000 0.814 105 L CB 1.567 42.758 42.059 -1.447 0.000 1.257 105 L HN 0.479 nan 8.230 nan 0.000 0.424 106 V N 6.213 125.877 119.914 -0.418 0.000 2.444 106 V HA 0.420 4.540 4.120 -0.001 0.000 0.294 106 V C -0.264 175.602 176.094 -0.380 0.000 1.022 106 V CA -0.598 61.456 62.300 -0.411 0.000 0.850 106 V CB 1.550 32.965 31.823 -0.680 0.000 0.992 106 V HN 0.573 nan 8.190 nan 0.000 0.426 107 L N 4.417 125.453 121.223 -0.311 0.000 2.255 107 L HA 0.734 5.074 4.340 -0.001 0.000 0.289 107 L C 0.552 177.300 176.870 -0.204 0.000 1.046 107 L CA -0.215 54.482 54.840 -0.239 0.000 0.816 107 L CB 1.291 43.243 42.059 -0.179 0.000 1.197 107 L HN 0.769 nan 8.230 nan 0.000 0.427 108 A N 1.227 123.936 122.820 -0.185 0.000 3.176 108 A HA 0.307 4.627 4.320 -0.001 0.000 0.265 108 A C 0.837 178.351 177.584 -0.116 0.000 0.936 108 A CA -0.295 51.643 52.037 -0.165 0.000 1.033 108 A CB -0.124 18.758 19.000 -0.197 0.000 1.158 108 A HN 0.705 nan 8.150 nan 0.000 0.485 109 T N -3.012 111.484 114.554 -0.097 0.000 3.107 109 T HA 0.464 4.813 4.350 -0.001 0.000 0.249 109 T C 1.276 175.935 174.700 -0.067 0.000 1.096 109 T CA 0.815 62.873 62.100 -0.069 0.000 1.012 109 T CB -0.098 68.740 68.868 -0.050 0.000 0.977 109 T HN 1.972 nan 8.240 nan 0.000 0.527 110 G N 1.437 110.189 108.800 -0.081 0.000 2.562 110 G HA2 0.250 4.210 3.960 -0.001 0.000 0.250 110 G HA3 0.250 4.210 3.960 -0.001 0.000 0.250 110 G C -0.182 174.677 174.900 -0.067 0.000 1.269 110 G CA -0.287 44.766 45.100 -0.078 0.000 0.919 110 G HN 1.423 nan 8.290 nan 0.000 0.574 111 A N -1.351 121.433 122.820 -0.061 0.000 2.566 111 A HA 1.092 5.412 4.320 -0.001 0.000 0.292 111 A C 0.028 177.587 177.584 -0.042 0.000 1.112 111 A CA 0.485 52.490 52.037 -0.053 0.000 0.707 111 A CB 1.328 20.292 19.000 -0.060 0.000 1.302 111 A HN 2.650 nan 8.150 nan 0.000 0.409 112 A N 0.940 123.739 122.820 -0.034 0.000 2.374 112 A HA 0.891 5.210 4.320 -0.001 0.000 0.317 112 A C -2.981 174.590 177.584 -0.022 0.000 1.094 112 A CA -1.954 50.070 52.037 -0.023 0.000 0.765 112 A CB 0.809 19.799 19.000 -0.016 0.000 1.268 112 A HN 0.481 nan 8.150 nan 0.000 0.438 113 P HA 0.132 nan 4.420 nan 0.000 0.264 113 P C -0.554 176.738 177.300 -0.013 0.000 1.193 113 P CA 0.203 63.295 63.100 -0.014 0.000 0.763 113 P CB 0.302 32.000 31.700 -0.004 0.000 0.810 114 R N 2.139 122.629 120.500 -0.017 0.000 2.489 114 R HA 0.401 4.740 4.340 -0.001 0.000 0.287 114 R C 0.600 176.894 176.300 -0.011 0.000 1.053 114 R CA -0.266 55.826 56.100 -0.014 0.000 1.036 114 R CB 0.296 30.586 30.300 -0.016 0.000 0.966 114 R HN 0.489 nan 8.270 nan 0.000 0.432 115 A N 2.996 125.811 122.820 -0.009 0.000 2.332 115 A HA 0.273 4.592 4.320 -0.001 0.000 0.258 115 A C -0.586 176.991 177.584 -0.011 0.000 1.087 115 A CA -0.553 51.478 52.037 -0.009 0.000 0.802 115 A CB 0.512 19.508 19.000 -0.007 0.000 1.042 115 A HN 0.525 nan 8.150 nan 0.000 0.489 116 L N 2.552 123.767 121.223 -0.014 0.000 2.255 116 L HA 0.449 4.789 4.340 -0.001 0.000 0.289 116 L C -1.784 175.077 176.870 -0.015 0.000 1.046 116 L CA -1.778 53.053 54.840 -0.015 0.000 0.816 116 L CB 1.199 43.246 42.059 -0.019 0.000 1.197 116 L HN 0.419 nan 8.230 nan 0.000 0.427 117 P HA -0.115 nan 4.420 nan 0.000 0.218 117 P C 1.220 178.512 177.300 -0.012 0.000 1.148 117 P CA 1.426 64.519 63.100 -0.011 0.000 0.822 117 P CB 0.024 31.718 31.700 -0.008 0.000 0.784 118 T N -3.445 111.101 114.554 -0.013 0.000 3.072 118 T HA 0.019 4.369 4.350 -0.001 0.000 0.266 118 T C 1.339 176.028 174.700 -0.018 0.000 1.127 118 T CA 0.711 62.803 62.100 -0.014 0.000 1.107 118 T CB -0.771 68.089 68.868 -0.013 0.000 0.910 118 T HN 0.085 nan 8.240 nan 0.000 0.513 119 L N -0.123 121.087 121.223 -0.021 0.000 2.857 119 L HA 0.360 4.700 4.340 -0.001 0.000 0.249 119 L C 2.317 179.171 176.870 -0.026 0.000 1.172 119 L CA -0.138 54.686 54.840 -0.027 0.000 0.980 119 L CB 0.092 42.130 42.059 -0.035 0.000 1.299 119 L HN 0.138 nan 8.230 nan 0.000 0.535 120 Q N 0.859 120.647 119.800 -0.019 0.000 2.124 120 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 120 Q C 1.972 177.962 176.000 -0.016 0.000 0.977 120 Q CA 1.650 57.443 55.803 -0.016 0.000 0.850 120 Q CB -0.071 28.660 28.738 -0.012 0.000 0.901 120 Q HN 0.417 nan 8.270 nan 0.000 0.429 121 G N -0.946 107.844 108.800 -0.016 0.000 3.233 121 G HA2 0.375 4.334 3.960 -0.001 0.000 0.227 121 G HA3 0.375 4.334 3.960 -0.001 0.000 0.227 121 G C 0.024 174.913 174.900 -0.018 0.000 1.175 121 G CA 0.229 45.320 45.100 -0.015 0.000 0.781 121 G HN 0.436 nan 8.290 nan 0.000 0.542 122 A N 0.543 123.349 122.820 -0.025 0.000 2.520 122 A HA 0.439 4.759 4.320 -0.001 0.000 0.235 122 A C 1.340 178.907 177.584 -0.029 0.000 1.065 122 A CA 0.907 52.925 52.037 -0.030 0.000 0.764 122 A CB 0.208 19.182 19.000 -0.043 0.000 1.002 122 A HN 0.560 nan 8.150 nan 0.000 0.502 123 T N -0.216 114.322 114.554 -0.026 0.000 3.275 123 T HA 0.492 4.841 4.350 -0.001 0.000 0.265 123 T C -0.010 174.675 174.700 -0.026 0.000 0.978 123 T CA 0.000 62.087 62.100 -0.022 0.000 0.923 123 T CB -1.083 67.776 68.868 -0.015 0.000 1.126 123 T HN 0.845 nan 8.240 nan 0.000 0.538 124 M N -1.162 118.413 119.600 -0.040 0.000 2.618 124 M HA 0.755 5.234 4.480 -0.001 0.000 0.281 124 M C -3.259 172.989 176.300 -0.087 0.000 1.267 124 M CA -2.326 52.945 55.300 -0.048 0.000 0.845 124 M CB 1.313 33.886 32.600 -0.045 0.000 1.732 124 M HN -0.315 nan 8.290 nan 0.000 0.461 125 P HA 0.308 nan 4.420 nan 0.000 0.267 125 P C -1.261 175.792 177.300 -0.411 0.000 1.205 125 P CA -0.243 62.708 63.100 -0.248 0.000 0.765 125 P CB 0.670 32.289 31.700 -0.134 0.000 0.828 126 V N 4.850 124.441 119.914 -0.540 0.000 2.524 126 V HA 0.310 4.429 4.120 -0.001 0.000 0.297 126 V C -0.312 175.510 176.094 -0.452 0.000 1.035 126 V CA -0.576 61.485 62.300 -0.398 0.000 0.867 126 V CB 1.292 33.010 31.823 -0.175 0.000 1.004 126 V HN 0.612 nan 8.190 nan 0.000 0.426 127 H N 1.913 120.981 119.070 -0.003 0.000 2.731 127 H HA 0.780 5.336 4.556 -0.001 0.000 0.368 127 H C 0.012 175.338 175.328 -0.003 0.000 1.168 127 H CA -0.496 55.551 56.048 -0.001 0.000 1.181 127 H CB 2.459 32.223 29.762 0.003 0.000 1.743 127 H HN 0.702 nan 8.280 nan 0.000 0.547 128 T N -0.960 113.674 114.554 0.134 0.000 2.940 128 T HA 0.521 4.871 4.350 -0.001 0.000 0.288 128 T C -0.566 174.171 174.700 0.061 0.000 1.045 128 T CA -0.987 61.155 62.100 0.070 0.000 1.018 128 T CB 1.581 70.471 68.868 0.037 0.000 1.151 128 T HN 0.224 nan 8.240 nan 0.000 0.529 129 L N 1.000 122.244 121.223 0.035 0.000 2.388 129 L HA 0.756 5.095 4.340 -0.001 0.000 0.267 129 L C 0.285 177.165 176.870 0.017 0.000 0.995 129 L CA -0.427 54.430 54.840 0.028 0.000 0.864 129 L CB 1.392 43.467 42.059 0.027 0.000 1.216 129 L HN 0.874 nan 8.230 nan 0.000 0.430 130 R N 1.637 122.151 120.500 0.023 0.000 2.663 130 R HA 0.333 4.673 4.340 -0.001 0.000 0.199 130 R C 0.100 176.435 176.300 0.058 0.000 0.870 130 R CA 1.044 57.158 56.100 0.024 0.000 1.040 130 R CB 0.383 30.691 30.300 0.013 0.000 1.524 130 R HN 0.634 nan 8.270 nan 0.000 0.643 131 T N -1.653 112.938 114.554 0.063 0.000 2.948 131 T HA 0.258 4.607 4.350 -0.001 0.000 0.285 131 T C 0.978 175.680 174.700 0.003 0.000 1.019 131 T CA -0.618 61.554 62.100 0.120 0.000 1.013 131 T CB 1.187 70.115 68.868 0.100 0.000 1.117 131 T HN 0.008 nan 8.240 nan 0.000 0.533 132 L N 0.674 121.814 121.223 -0.138 0.000 2.042 132 L HA 0.005 4.345 4.340 -0.001 0.000 0.210 132 L C 2.618 179.366 176.870 -0.202 0.000 1.076 132 L CA 2.119 56.702 54.840 -0.429 0.000 0.749 132 L CB -1.226 40.317 42.059 -0.860 0.000 0.893 132 L HN 1.001 nan 8.230 nan 0.000 0.432 133 E N -0.868 119.264 120.200 -0.113 0.000 2.058 133 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 133 E C 1.745 178.321 176.600 -0.039 0.000 0.997 133 E CA 1.610 57.978 56.400 -0.054 0.000 0.801 133 E CB -0.035 29.650 29.700 -0.026 0.000 0.746 133 E HN 0.535 nan 8.360 nan 0.000 0.450 134 D N 0.118 120.501 120.400 -0.029 0.000 2.104 134 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 134 D C 1.822 178.107 176.300 -0.025 0.000 0.994 134 D CA 1.513 55.497 54.000 -0.027 0.000 0.830 134 D CB -0.402 40.400 40.800 0.003 0.000 0.959 134 D HN 0.326 nan 8.370 nan 0.000 0.452 135 A N 0.958 123.781 122.820 0.006 0.000 1.898 135 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 135 A C 2.194 179.866 177.584 0.147 0.000 1.181 135 A CA 1.248 53.340 52.037 0.093 0.000 0.620 135 A CB -0.424 18.653 19.000 0.129 0.000 0.819 135 A HN 0.118 nan 8.150 nan 0.000 0.442 136 R N -0.902 119.686 120.500 0.147 0.000 2.091 136 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 136 R C 2.527 178.825 176.300 -0.005 0.000 1.136 136 R CA 1.651 57.818 56.100 0.111 0.000 0.959 136 R CB -0.331 30.024 30.300 0.091 0.000 0.856 136 R HN 0.576 nan 8.270 nan 0.000 0.437 137 R N 0.961 121.422 120.500 -0.065 0.000 2.075 137 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 137 R C 2.133 178.296 176.300 -0.229 0.000 1.126 137 R CA 1.350 57.349 56.100 -0.169 0.000 0.963 137 R CB -0.142 30.008 30.300 -0.249 0.000 0.858 137 R HN 0.192 nan 8.270 nan 0.000 0.435 138 I N 0.699 121.158 120.570 -0.185 0.000 2.202 138 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 138 I C 2.784 178.874 176.117 -0.045 0.000 1.091 138 I CA 0.987 62.221 61.300 -0.110 0.000 1.368 138 I CB -0.410 37.571 38.000 -0.032 0.000 1.058 138 I HN 0.320 nan 8.210 nan 0.000 0.410 139 Q N 1.376 121.159 119.800 -0.029 0.000 2.135 139 Q HA -0.234 4.106 4.340 -0.001 0.000 0.204 139 Q C 2.227 178.199 176.000 -0.047 0.000 0.981 139 Q CA 2.173 57.952 55.803 -0.040 0.000 0.856 139 Q CB -0.178 28.523 28.738 -0.062 0.000 0.902 139 Q HN 0.548 nan 8.270 nan 0.000 0.425 140 A N -0.399 122.393 122.820 -0.047 0.000 2.070 140 A HA -0.043 4.277 4.320 -0.001 0.000 0.220 140 A C 2.017 179.587 177.584 -0.025 0.000 1.159 140 A CA 1.490 53.504 52.037 -0.039 0.000 0.656 140 A CB -0.564 18.412 19.000 -0.039 0.000 0.800 140 A HN 0.494 nan 8.150 nan 0.000 0.453 141 G N -1.244 107.544 108.800 -0.019 0.000 3.088 141 G HA2 0.316 4.276 3.960 -0.001 0.000 0.217 141 G HA3 0.316 4.276 3.960 -0.001 0.000 0.217 141 G C 0.620 175.524 174.900 0.007 0.000 1.159 141 G CA -0.258 44.849 45.100 0.011 0.000 0.760 141 G HN 0.375 nan 8.290 nan 0.000 0.550 142 L N 1.905 123.122 121.223 -0.010 0.000 2.672 142 L HA 0.230 4.569 4.340 -0.001 0.000 0.238 142 L C 1.065 177.918 176.870 -0.028 0.000 1.392 142 L CA -0.455 54.374 54.840 -0.018 0.000 1.238 142 L CB -0.211 41.832 42.059 -0.027 0.000 1.548 142 L HN 0.121 nan 8.230 nan 0.000 0.423 143 R N 2.353 122.840 120.500 -0.022 0.000 2.370 143 R HA 0.196 4.535 4.340 -0.001 0.000 0.309 143 R C -2.241 174.032 176.300 -0.045 0.000 1.059 143 R CA -1.438 54.646 56.100 -0.026 0.000 0.981 143 R CB 0.614 30.907 30.300 -0.013 0.000 0.972 143 R HN 0.026 nan 8.270 nan 0.000 0.437 144 P HA -0.066 nan 4.420 nan 0.000 0.264 144 P C -0.653 176.590 177.300 -0.096 0.000 1.179 144 P CA 0.511 63.560 63.100 -0.085 0.000 0.763 144 P CB 0.532 32.194 31.700 -0.064 0.000 0.806 145 Q N -1.211 118.474 119.800 -0.191 0.000 2.305 145 Q HA -0.220 4.119 4.340 -0.001 0.000 0.203 145 Q C 0.327 176.310 176.000 -0.028 0.000 0.663 145 Q CA 1.690 57.382 55.803 -0.185 0.000 1.389 145 Q CB -2.563 26.163 28.738 -0.020 0.000 1.566 145 Q HN 0.693 nan 8.270 nan 0.000 0.755 146 S N -0.468 115.209 115.700 -0.038 0.000 2.624 146 S HA 0.561 5.030 4.470 -0.001 0.000 0.263 146 S C 0.144 174.790 174.600 0.076 0.000 1.287 146 S CA -0.752 57.466 58.200 0.031 0.000 0.990 146 S CB 1.311 64.518 63.200 0.011 0.000 0.950 146 S HN 0.276 nan 8.310 nan 0.000 0.561 147 R N 0.381 120.933 120.500 0.087 0.000 2.343 147 R HA 0.531 4.870 4.340 -0.001 0.000 0.320 147 R C -1.236 175.092 176.300 0.046 0.000 0.956 147 R CA -0.719 55.438 56.100 0.094 0.000 0.836 147 R CB 1.252 31.598 30.300 0.076 0.000 1.151 147 R HN 0.577 nan 8.270 nan 0.000 0.450 148 L N 4.359 125.607 121.223 0.040 0.000 2.307 148 L HA 0.454 4.794 4.340 -0.001 0.000 0.284 148 L C -1.341 175.533 176.870 0.007 0.000 1.023 148 L CA -0.803 54.050 54.840 0.021 0.000 0.810 148 L CB 1.460 43.530 42.059 0.018 0.000 1.231 148 L HN 0.503 nan 8.230 nan 0.000 0.423 149 L N 6.277 127.496 121.223 -0.006 0.000 2.296 149 L HA 0.619 4.959 4.340 -0.001 0.000 0.286 149 L C -0.988 175.866 176.870 -0.026 0.000 1.023 149 L CA 0.051 54.878 54.840 -0.022 0.000 0.812 149 L CB 1.031 43.073 42.059 -0.029 0.000 1.223 149 L HN 0.585 nan 8.230 nan 0.000 0.421 150 I N 5.518 126.064 120.570 -0.039 0.000 2.377 150 I HA 0.383 4.552 4.170 -0.001 0.000 0.293 150 I C -0.708 175.377 176.117 -0.054 0.000 0.987 150 I CA -0.923 60.353 61.300 -0.041 0.000 1.185 150 I CB 1.912 39.883 38.000 -0.048 0.000 1.341 150 I HN 0.280 nan 8.210 nan 0.000 0.455 151 V N 5.196 125.084 119.914 -0.044 0.000 2.328 151 V HA 0.794 4.913 4.120 -0.001 0.000 0.278 151 V C 0.342 176.411 176.094 -0.042 0.000 1.021 151 V CA -0.422 61.851 62.300 -0.045 0.000 0.838 151 V CB 0.607 32.408 31.823 -0.036 0.000 0.999 151 V HN 1.062 nan 8.190 nan 0.000 0.447 152 G N 3.360 112.130 108.800 -0.050 0.000 3.187 152 G HA2 0.242 4.201 3.960 -0.001 0.000 0.682 152 G HA3 0.242 4.201 3.960 -0.001 0.000 0.682 152 G C 0.019 174.888 174.900 -0.051 0.000 1.266 152 G CA -0.485 44.592 45.100 -0.039 0.000 0.902 152 G HN 1.179 nan 8.290 nan 0.000 0.589 153 G N 0.629 109.409 108.800 -0.034 0.000 4.125 153 G HA2 0.678 4.637 3.960 -0.001 0.000 0.301 153 G HA3 0.678 4.637 3.960 -0.001 0.000 0.301 153 G C 0.805 175.707 174.900 0.003 0.000 1.273 153 G CA 0.900 45.981 45.100 -0.033 0.000 1.095 153 G HN 1.239 nan 8.290 nan 0.000 0.582 154 G N -0.564 108.228 108.800 -0.013 0.000 2.583 154 G HA2 0.399 4.359 3.960 -0.001 0.000 0.280 154 G HA3 0.399 4.359 3.960 -0.001 0.000 0.280 154 G C 1.404 176.294 174.900 -0.017 0.000 1.376 154 G CA 0.303 45.397 45.100 -0.010 0.000 1.043 154 G HN 0.478 nan 8.290 nan 0.000 0.538 155 V N -1.335 118.561 119.914 -0.030 0.000 2.343 155 V HA -0.107 4.012 4.120 -0.001 0.000 0.247 155 V C 2.603 178.679 176.094 -0.031 0.000 1.051 155 V CA 1.562 63.850 62.300 -0.020 0.000 1.036 155 V CB -0.963 30.825 31.823 -0.059 0.000 0.654 155 V HN 0.585 nan 8.190 nan 0.000 0.451 156 I N 1.741 122.282 120.570 -0.048 0.000 2.252 156 I HA -0.077 4.092 4.170 -0.001 0.000 0.245 156 I C 2.809 178.912 176.117 -0.024 0.000 1.102 156 I CA 1.700 62.979 61.300 -0.036 0.000 1.385 156 I CB -1.039 36.938 38.000 -0.037 0.000 1.064 156 I HN 0.451 nan 8.210 nan 0.000 0.414 157 G N 1.139 109.918 108.800 -0.035 0.000 2.440 157 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.218 157 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.218 157 G C 1.697 176.557 174.900 -0.066 0.000 1.154 157 G CA 0.577 45.649 45.100 -0.046 0.000 0.767 157 G HN 0.273 nan 8.290 nan 0.000 0.552 158 L N -0.108 121.069 121.223 -0.078 0.000 2.131 158 L HA 0.056 4.395 4.340 -0.001 0.000 0.206 158 L C 2.830 179.726 176.870 0.044 0.000 1.087 158 L CA 0.827 55.588 54.840 -0.132 0.000 0.767 158 L CB -0.370 41.606 42.059 -0.137 0.000 0.917 158 L HN 0.255 nan 8.230 nan 0.000 0.441 159 E N 0.201 120.434 120.200 0.055 0.000 2.077 159 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 159 E C 2.113 178.752 176.600 0.065 0.000 0.989 159 E CA 1.055 57.502 56.400 0.078 0.000 0.800 159 E CB -0.138 29.585 29.700 0.039 0.000 0.746 159 E HN 0.238 nan 8.360 nan 0.000 0.452 160 L N 1.083 122.325 121.223 0.033 0.000 2.083 160 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 160 L C 2.208 179.097 176.870 0.032 0.000 1.083 160 L CA 1.860 56.716 54.840 0.027 0.000 0.752 160 L CB -0.614 41.455 42.059 0.015 0.000 0.899 160 L HN 0.022 nan 8.230 nan 0.000 0.433 161 A N -0.320 122.514 122.820 0.024 0.000 1.883 161 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 161 A C 2.472 180.119 177.584 0.105 0.000 1.186 161 A CA 2.140 54.197 52.037 0.034 0.000 0.624 161 A CB -1.275 17.698 19.000 -0.045 0.000 0.822 161 A HN 0.581 nan 8.150 nan 0.000 0.444 162 A N -1.195 121.738 122.820 0.188 0.000 1.902 162 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 162 A C 2.314 179.953 177.584 0.090 0.000 1.181 162 A CA 2.331 54.478 52.037 0.184 0.000 0.623 162 A CB -1.355 17.793 19.000 0.247 0.000 0.818 162 A HN 0.444 nan 8.150 nan 0.000 0.443 163 T N 0.389 114.983 114.554 0.066 0.000 2.684 163 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 163 T C 2.204 176.908 174.700 0.006 0.000 1.036 163 T CA 1.801 63.916 62.100 0.024 0.000 1.148 163 T CB -0.472 68.403 68.868 0.013 0.000 0.863 163 T HN 0.608 nan 8.240 nan 0.000 0.436 164 A N 1.774 124.601 122.820 0.012 0.000 1.898 164 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 164 A C 2.405 179.979 177.584 -0.016 0.000 1.181 164 A CA 1.021 53.054 52.037 -0.006 0.000 0.620 164 A CB -0.331 18.668 19.000 -0.001 0.000 0.819 164 A HN 0.195 nan 8.150 nan 0.000 0.442 165 R N -0.369 120.133 120.500 0.002 0.000 2.081 165 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 165 R C 2.163 178.452 176.300 -0.019 0.000 1.131 165 R CA 1.826 57.920 56.100 -0.011 0.000 0.960 165 R CB -1.648 28.654 30.300 0.004 0.000 0.856 165 R HN 0.551 nan 8.270 nan 0.000 0.436 166 T N 1.326 115.878 114.554 -0.003 0.000 2.759 166 T HA -0.103 4.247 4.350 -0.001 0.000 0.269 166 T C 1.713 176.400 174.700 -0.021 0.000 1.042 166 T CA 1.512 63.608 62.100 -0.006 0.000 1.140 166 T CB -0.182 68.689 68.868 0.006 0.000 0.864 166 T HN 0.374 nan 8.240 nan 0.000 0.455 167 A N 0.320 123.121 122.820 -0.031 0.000 2.239 167 A HA 0.450 4.770 4.320 -0.001 0.000 0.209 167 A C 1.892 179.439 177.584 -0.061 0.000 1.171 167 A CA 0.954 52.965 52.037 -0.043 0.000 0.768 167 A CB -0.844 18.129 19.000 -0.045 0.000 0.790 167 A HN 0.786 nan 8.150 nan 0.000 0.478 168 G N -1.623 107.132 108.800 -0.074 0.000 2.137 168 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.237 168 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.237 168 G C 0.039 174.813 174.900 -0.211 0.000 1.002 168 G CA 0.122 45.150 45.100 -0.120 0.000 0.702 168 G HN 0.802 nan 8.290 nan 0.000 0.515 169 V N 2.248 122.060 119.914 -0.170 0.000 2.481 169 V HA 0.438 4.558 4.120 -0.001 0.000 0.286 169 V C 0.638 176.618 176.094 -0.190 0.000 1.042 169 V CA -1.226 60.958 62.300 -0.195 0.000 0.928 169 V CB 1.341 33.115 31.823 -0.082 0.000 0.986 169 V HN 0.349 nan 8.190 nan 0.000 0.462 170 H N 3.008 122.072 119.070 -0.010 0.000 2.722 170 H HA 0.416 4.971 4.556 -0.001 0.000 0.328 170 H C -0.476 174.842 175.328 -0.017 0.000 1.067 170 H CA -0.151 55.889 56.048 -0.015 0.000 1.447 170 H CB 1.384 31.137 29.762 -0.016 0.000 1.469 170 H HN 0.355 nan 8.280 nan 0.000 0.544 171 V N 3.342 123.311 119.914 0.092 0.000 2.487 171 V HA 0.242 4.361 4.120 -0.001 0.000 0.298 171 V C 0.040 176.137 176.094 0.005 0.000 1.028 171 V CA -0.674 61.646 62.300 0.032 0.000 0.860 171 V CB 1.852 33.683 31.823 0.013 0.000 0.991 171 V HN 0.753 nan 8.190 nan 0.000 0.427 172 S N 4.888 120.578 115.700 -0.016 0.000 2.578 172 S HA 0.875 5.344 4.470 -0.001 0.000 0.301 172 S C -0.747 173.808 174.600 -0.074 0.000 1.091 172 S CA -0.649 57.522 58.200 -0.048 0.000 1.032 172 S CB 2.069 65.243 63.200 -0.044 0.000 1.064 172 S HN 0.674 nan 8.310 nan 0.000 0.508 173 L N 1.961 123.114 121.223 -0.117 0.000 2.493 173 L HA 0.665 5.004 4.340 -0.001 0.000 0.265 173 L C -1.894 174.863 176.870 -0.189 0.000 0.954 173 L CA -0.562 54.190 54.840 -0.146 0.000 0.844 173 L CB 1.546 43.500 42.059 -0.176 0.000 1.302 173 L HN 0.491 nan 8.230 nan 0.000 0.405 174 V N 3.328 123.154 119.914 -0.146 0.000 2.409 174 V HA 0.567 4.687 4.120 -0.001 0.000 0.291 174 V C -0.721 175.305 176.094 -0.114 0.000 1.020 174 V CA -0.448 61.772 62.300 -0.133 0.000 0.848 174 V CB 1.664 33.439 31.823 -0.079 0.000 0.990 174 V HN 0.735 nan 8.190 nan 0.000 0.430 175 E N 2.761 122.890 120.200 -0.119 0.000 2.246 175 E HA 0.405 4.754 4.350 -0.001 0.000 0.266 175 E C 0.816 177.443 176.600 0.045 0.000 0.880 175 E CA -0.080 56.301 56.400 -0.032 0.000 0.762 175 E CB 2.094 31.783 29.700 -0.018 0.000 1.180 175 E HN 0.686 nan 8.360 nan 0.000 0.416 176 T N 1.290 115.872 114.554 0.048 0.000 2.951 176 T HA -0.021 4.328 4.350 -0.001 0.000 0.268 176 T C 0.742 175.493 174.700 0.085 0.000 1.073 176 T CA 0.569 62.701 62.100 0.054 0.000 1.134 176 T CB -0.039 68.848 68.868 0.033 0.000 0.884 176 T HN 0.336 nan 8.240 nan 0.000 0.479 177 Q N 1.525 121.392 119.800 0.111 0.000 2.318 177 Q HA 0.261 4.601 4.340 -0.001 0.000 0.222 177 Q C -1.846 174.251 176.000 0.163 0.000 1.003 177 Q CA -2.289 53.580 55.803 0.111 0.000 0.936 177 Q CB 0.631 29.422 28.738 0.089 0.000 1.204 177 Q HN 0.173 nan 8.270 nan 0.000 0.524 178 P HA -0.008 nan 4.420 nan 0.000 0.245 178 P C -0.375 176.731 177.300 -0.323 0.000 1.212 178 P CA 0.792 63.864 63.100 -0.048 0.000 0.774 178 P CB 0.455 32.115 31.700 -0.066 0.000 0.999 179 R N -1.468 118.961 120.500 -0.118 0.000 2.799 179 R HA 0.602 4.941 4.340 -0.001 0.000 0.270 179 R C -0.615 175.802 176.300 0.195 0.000 1.010 179 R CA -1.135 54.876 56.100 -0.148 0.000 0.916 179 R CB 0.728 30.978 30.300 -0.083 0.000 1.228 179 R HN -0.210 nan 8.270 nan 0.000 0.469 180 L N 1.670 123.055 121.223 0.270 0.000 2.466 180 L HA 0.313 4.652 4.340 -0.001 0.000 0.257 180 L C 0.583 177.543 176.870 0.151 0.000 1.189 180 L CA -0.624 54.364 54.840 0.247 0.000 0.813 180 L CB 0.262 42.469 42.059 0.248 0.000 1.118 180 L HN 0.788 nan 8.230 nan 0.000 0.471 181 M N 0.308 119.979 119.600 0.119 0.000 2.253 181 M HA -0.242 4.238 4.480 -0.001 0.000 0.199 181 M C 1.313 177.671 176.300 0.097 0.000 0.342 181 M CA 0.711 56.073 55.300 0.104 0.000 0.417 181 M CB -1.288 31.397 32.600 0.142 0.000 1.338 181 M HN 0.840 nan 8.290 nan 0.000 0.920 182 S N -0.601 115.146 115.700 0.079 0.000 2.442 182 S HA -0.156 4.314 4.470 -0.001 0.000 0.236 182 S C 1.549 176.184 174.600 0.059 0.000 1.007 182 S CA 1.198 59.438 58.200 0.067 0.000 0.965 182 S CB -0.214 63.019 63.200 0.056 0.000 0.773 182 S HN 0.796 nan 8.310 nan 0.000 0.504 183 R N 1.943 122.469 120.500 0.044 0.000 2.073 183 R HA 0.053 4.392 4.340 -0.001 0.000 0.234 183 R C 1.048 177.376 176.300 0.047 0.000 1.134 183 R CA 1.490 57.605 56.100 0.025 0.000 0.952 183 R CB -0.281 30.008 30.300 -0.018 0.000 0.850 183 R HN 0.483 nan 8.270 nan 0.000 0.433 184 A N -0.752 122.118 122.820 0.082 0.000 2.897 184 A HA 0.599 4.918 4.320 -0.001 0.000 0.230 184 A C -0.924 176.823 177.584 0.272 0.000 0.896 184 A CA -0.030 52.103 52.037 0.160 0.000 1.114 184 A CB 0.768 19.838 19.000 0.118 0.000 1.230 184 A HN 0.327 nan 8.150 nan 0.000 0.481 185 A N 0.567 123.506 122.820 0.199 0.000 2.455 185 A HA 0.841 5.161 4.320 -0.001 0.000 0.300 185 A C -3.296 174.375 177.584 0.145 0.000 1.040 185 A CA -1.566 50.588 52.037 0.196 0.000 0.697 185 A CB 1.042 20.166 19.000 0.208 0.000 1.265 185 A HN 0.108 nan 8.150 nan 0.000 0.407 186 P HA 0.238 nan 4.420 nan 0.000 0.267 186 P C 1.063 178.428 177.300 0.107 0.000 1.200 186 P CA 0.598 63.765 63.100 0.112 0.000 0.772 186 P CB 0.854 32.622 31.700 0.113 0.000 0.855 187 A N 2.923 125.791 122.820 0.079 0.000 1.917 187 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 187 A C 2.056 179.686 177.584 0.076 0.000 1.182 187 A CA 2.442 54.518 52.037 0.064 0.000 0.633 187 A CB -1.895 17.127 19.000 0.037 0.000 0.819 187 A HN 0.553 nan 8.150 nan 0.000 0.448 188 T N 0.000 114.597 114.554 0.072 0.000 2.684 188 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 188 T C 1.833 176.617 174.700 0.139 0.000 1.036 188 T CA 1.587 63.724 62.100 0.062 0.000 1.148 188 T CB -0.413 68.465 68.868 0.018 0.000 0.863 188 T HN 0.367 nan 8.240 nan 0.000 0.436 189 L N 1.471 122.814 121.223 0.200 0.000 2.012 189 L HA 0.028 4.367 4.340 -0.001 0.000 0.210 189 L C 2.605 179.657 176.870 0.303 0.000 1.073 189 L CA 2.088 57.115 54.840 0.312 0.000 0.748 189 L CB -1.076 41.137 42.059 0.256 0.000 0.891 189 L HN 0.221 nan 8.230 nan 0.000 0.431 190 A N -0.935 122.010 122.820 0.209 0.000 1.933 190 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 190 A C 1.980 179.666 177.584 0.169 0.000 1.175 190 A CA 1.762 53.910 52.037 0.184 0.000 0.628 190 A CB -0.835 18.243 19.000 0.131 0.000 0.814 190 A HN 0.553 nan 8.150 nan 0.000 0.444 191 D N -0.990 119.492 120.400 0.136 0.000 2.097 191 D HA -0.143 4.496 4.640 -0.001 0.000 0.195 191 D C 1.602 178.004 176.300 0.170 0.000 0.989 191 D CA 1.325 55.387 54.000 0.103 0.000 0.827 191 D CB -0.465 40.375 40.800 0.066 0.000 0.966 191 D HN 0.472 nan 8.370 nan 0.000 0.456 192 F N 1.455 121.464 119.950 0.099 0.000 2.102 192 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 192 F C 2.196 178.123 175.800 0.211 0.000 1.105 192 F CA 0.930 59.010 58.000 0.134 0.000 1.239 192 F CB -0.394 38.699 39.000 0.155 0.000 0.991 192 F HN -0.221 nan 8.300 nan 0.000 0.474 193 V N 0.683 120.709 119.914 0.187 0.000 2.332 193 V HA -0.337 3.782 4.120 -0.001 0.000 0.248 193 V C 2.752 178.993 176.094 0.245 0.000 1.055 193 V CA 1.857 64.264 62.300 0.178 0.000 1.038 193 V CB -1.603 30.401 31.823 0.301 0.000 0.651 193 V HN 0.508 nan 8.190 nan 0.000 0.450 194 A N -0.187 122.767 122.820 0.222 0.000 1.930 194 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 194 A C 2.367 180.039 177.584 0.147 0.000 1.175 194 A CA 1.657 53.849 52.037 0.258 0.000 0.627 194 A CB -0.463 18.718 19.000 0.301 0.000 0.815 194 A HN 0.516 nan 8.150 nan 0.000 0.443 195 R N -2.101 118.420 120.500 0.034 0.000 2.081 195 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 195 R C 2.159 178.398 176.300 -0.102 0.000 1.131 195 R CA 1.706 57.785 56.100 -0.034 0.000 0.960 195 R CB -0.573 29.695 30.300 -0.053 0.000 0.856 195 R HN 0.705 nan 8.270 nan 0.000 0.436 196 Y N 1.115 121.213 120.300 -0.337 0.000 2.114 196 Y HA -0.273 4.277 4.550 -0.001 0.000 0.284 196 Y C 2.387 178.153 175.900 -0.223 0.000 1.143 196 Y CA 1.677 59.560 58.100 -0.363 0.000 1.135 196 Y CB -0.359 37.780 38.460 -0.535 0.000 0.980 196 Y HN 0.114 nan 8.280 nan 0.000 0.499 197 H N -0.508 118.480 119.070 -0.136 0.000 2.387 197 H HA -0.077 4.479 4.556 -0.001 0.000 0.299 197 H C 2.328 177.551 175.328 -0.176 0.000 1.090 197 H CA 1.240 57.184 56.048 -0.174 0.000 1.332 197 H CB -0.568 29.199 29.762 0.008 0.000 1.386 197 H HN 0.522 nan 8.280 nan 0.000 0.516 198 A N 1.300 124.126 122.820 0.011 0.000 1.902 198 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 198 A C 2.695 180.232 177.584 -0.078 0.000 1.181 198 A CA 1.702 53.730 52.037 -0.015 0.000 0.623 198 A CB -0.822 18.194 19.000 0.026 0.000 0.818 198 A HN 0.430 nan 8.150 nan 0.000 0.443 199 A N -1.314 121.422 122.820 -0.139 0.000 2.019 199 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 199 A C 1.826 179.289 177.584 -0.202 0.000 1.164 199 A CA 1.518 53.460 52.037 -0.158 0.000 0.644 199 A CB -0.287 18.612 19.000 -0.169 0.000 0.805 199 A HN 0.482 nan 8.150 nan 0.000 0.449 200 Q N -1.377 118.242 119.800 -0.302 0.000 2.280 200 Q HA 0.232 4.571 4.340 -0.001 0.000 0.202 200 Q C 1.129 177.056 176.000 -0.121 0.000 0.903 200 Q CA 0.688 56.333 55.803 -0.263 0.000 0.948 200 Q CB 0.138 28.619 28.738 -0.428 0.000 1.058 200 Q HN 0.955 nan 8.270 nan 0.000 0.493 201 G N -0.039 108.713 108.800 -0.081 0.000 2.175 201 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.244 201 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.244 201 G C 0.246 175.142 174.900 -0.007 0.000 0.982 201 G CA 0.138 45.221 45.100 -0.028 0.000 0.641 201 G HN 0.243 nan 8.290 nan 0.000 0.527 202 V N 1.741 121.651 119.914 -0.007 0.000 2.521 202 V HA 0.348 4.467 4.120 -0.001 0.000 0.286 202 V C 0.549 176.628 176.094 -0.025 0.000 1.034 202 V CA 0.156 62.455 62.300 -0.002 0.000 1.045 202 V CB 1.565 33.401 31.823 0.021 0.000 0.974 202 V HN 0.360 nan 8.190 nan 0.000 0.480 203 D N 5.594 125.971 120.400 -0.038 0.000 2.422 203 D HA 0.247 4.887 4.640 -0.001 0.000 0.227 203 D C -0.254 175.983 176.300 -0.105 0.000 1.190 203 D CA -0.093 53.874 54.000 -0.055 0.000 0.905 203 D CB 0.251 41.023 40.800 -0.047 0.000 1.034 203 D HN 0.415 nan 8.370 nan 0.000 0.507 204 L N 4.406 125.547 121.223 -0.136 0.000 2.305 204 L HA 0.406 4.745 4.340 -0.001 0.000 0.281 204 L C 0.711 177.378 176.870 -0.338 0.000 1.085 204 L CA -0.592 54.060 54.840 -0.314 0.000 0.813 204 L CB 0.834 42.662 42.059 -0.385 0.000 1.157 204 L HN 0.051 nan 8.230 nan 0.000 0.436 205 R N 4.336 124.591 120.500 -0.408 0.000 2.310 205 R HA 0.409 4.748 4.340 -0.001 0.000 0.316 205 R C -0.964 175.154 176.300 -0.304 0.000 1.004 205 R CA -0.404 55.544 56.100 -0.252 0.000 0.900 205 R CB 0.659 30.877 30.300 -0.137 0.000 1.152 205 R HN 0.329 nan 8.270 nan 0.000 0.513 206 F N 0.764 120.713 119.950 -0.002 0.000 2.370 206 F HA 0.160 4.686 4.527 -0.001 0.000 0.324 206 F C 1.281 177.081 175.800 0.001 0.000 1.116 206 F CA -0.356 57.644 58.000 0.001 0.000 1.123 206 F CB 0.804 39.807 39.000 0.006 0.000 1.238 206 F HN 0.489 nan 8.300 nan 0.000 0.536 207 E N 0.558 120.896 120.200 0.230 0.000 2.440 207 E HA -0.242 4.108 4.350 -0.001 0.000 0.246 207 E C -0.613 176.029 176.600 0.070 0.000 1.165 207 E CA 0.162 56.634 56.400 0.120 0.000 0.726 207 E CB -0.790 28.971 29.700 0.101 0.000 1.271 207 E HN 0.307 nan 8.360 nan 0.000 0.397 208 R N -0.330 120.199 120.500 0.048 0.000 2.854 208 R HA 0.638 4.977 4.340 -0.001 0.000 0.271 208 R C -0.302 176.000 176.300 0.004 0.000 0.996 208 R CA -0.834 55.276 56.100 0.015 0.000 0.961 208 R CB 2.145 32.441 30.300 -0.005 0.000 1.182 208 R HN -0.053 nan 8.270 nan 0.000 0.479 209 S N -0.219 115.480 115.700 -0.001 0.000 2.570 209 S HA 0.461 4.931 4.470 -0.001 0.000 0.286 209 S C -0.685 173.908 174.600 -0.012 0.000 1.099 209 S CA -0.721 57.475 58.200 -0.006 0.000 0.913 209 S CB 2.489 65.689 63.200 -0.000 0.000 1.085 209 S HN 0.225 nan 8.310 nan 0.000 0.480 210 V N 2.807 122.711 119.914 -0.016 0.000 2.488 210 V HA 0.236 4.356 4.120 -0.001 0.000 0.277 210 V C 1.476 177.561 176.094 -0.014 0.000 1.046 210 V CA 0.129 62.418 62.300 -0.018 0.000 0.986 210 V CB 0.850 32.659 31.823 -0.023 0.000 0.989 210 V HN 1.165 nan 8.190 nan 0.000 0.475 211 T N 0.777 115.323 114.554 -0.013 0.000 3.022 211 T HA 0.516 4.866 4.350 -0.001 0.000 0.250 211 T C 0.710 175.403 174.700 -0.012 0.000 1.060 211 T CA 0.476 62.570 62.100 -0.011 0.000 1.013 211 T CB 0.535 69.398 68.868 -0.008 0.000 0.982 211 T HN 1.145 nan 8.240 nan 0.000 0.508 212 G N 0.605 109.396 108.800 -0.015 0.000 2.336 212 G HA2 0.467 4.426 3.960 -0.001 0.000 0.286 212 G HA3 0.467 4.426 3.960 -0.001 0.000 0.286 212 G C -1.588 173.300 174.900 -0.019 0.000 1.269 212 G CA -0.265 44.826 45.100 -0.016 0.000 0.873 212 G HN 1.052 nan 8.290 nan 0.000 0.494 213 S N -1.906 113.783 115.700 -0.019 0.000 2.537 213 S HA 0.767 5.236 4.470 -0.001 0.000 0.271 213 S C -1.541 173.049 174.600 -0.018 0.000 1.148 213 S CA -0.622 57.566 58.200 -0.021 0.000 0.868 213 S CB 1.885 65.070 63.200 -0.026 0.000 1.115 213 S HN 1.609 nan 8.310 nan 0.000 0.461 214 V N 1.713 121.617 119.914 -0.017 0.000 2.733 214 V HA 0.519 4.639 4.120 -0.001 0.000 0.306 214 V C -0.434 175.652 176.094 -0.014 0.000 1.084 214 V CA -0.378 61.913 62.300 -0.014 0.000 0.905 214 V CB 1.506 33.322 31.823 -0.012 0.000 1.010 214 V HN 1.210 nan 8.190 nan 0.000 0.424 215 D N 3.765 124.157 120.400 -0.013 0.000 2.692 215 D HA -0.163 4.477 4.640 -0.001 0.000 0.233 215 D C 1.176 177.469 176.300 -0.012 0.000 1.172 215 D CA 2.305 56.299 54.000 -0.011 0.000 0.636 215 D CB -0.987 39.808 40.800 -0.009 0.000 1.028 215 D HN 1.663 nan 8.370 nan 0.000 0.419 216 G N -1.903 106.888 108.800 -0.016 0.000 2.141 216 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.242 216 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.242 216 G C 0.196 175.085 174.900 -0.017 0.000 0.982 216 G CA 0.158 45.248 45.100 -0.016 0.000 0.662 216 G HN 0.929 nan 8.290 nan 0.000 0.527 217 V N 0.515 120.418 119.914 -0.018 0.000 2.638 217 V HA 0.627 4.746 4.120 -0.001 0.000 0.306 217 V C 0.418 176.500 176.094 -0.021 0.000 1.052 217 V CA -0.939 61.350 62.300 -0.019 0.000 0.885 217 V CB 2.067 33.881 31.823 -0.016 0.000 0.999 217 V HN 0.261 nan 8.190 nan 0.000 0.424 218 V N 5.913 125.813 119.914 -0.023 0.000 2.546 218 V HA 0.431 4.550 4.120 -0.001 0.000 0.284 218 V C 0.019 176.100 176.094 -0.022 0.000 1.050 218 V CA -0.367 61.919 62.300 -0.025 0.000 0.981 218 V CB 1.480 33.285 31.823 -0.029 0.000 0.990 218 V HN 0.604 nan 8.190 nan 0.000 0.474 219 L N 5.205 126.416 121.223 -0.020 0.000 2.322 219 L HA 0.568 4.908 4.340 -0.001 0.000 0.279 219 L C -0.736 176.124 176.870 -0.017 0.000 1.036 219 L CA -0.649 54.181 54.840 -0.017 0.000 0.807 219 L CB 1.535 43.586 42.059 -0.014 0.000 1.226 219 L HN 0.359 nan 8.230 nan 0.000 0.433 220 L N 1.364 122.578 121.223 -0.015 0.000 2.303 220 L HA 0.315 4.654 4.340 -0.001 0.000 0.266 220 L C 0.716 177.581 176.870 -0.009 0.000 1.011 220 L CA -0.213 54.618 54.840 -0.014 0.000 0.818 220 L CB 1.357 43.407 42.059 -0.016 0.000 1.326 220 L HN 0.606 nan 8.230 nan 0.000 0.435 221 D N -1.197 119.200 120.400 -0.006 0.000 2.363 221 D HA -0.126 4.513 4.640 -0.001 0.000 0.226 221 D C 0.523 176.824 176.300 0.001 0.000 1.020 221 D CA 0.422 54.421 54.000 -0.002 0.000 0.892 221 D CB -0.304 40.497 40.800 0.001 0.000 0.900 221 D HN 0.561 nan 8.370 nan 0.000 0.531 222 D N -0.884 119.516 120.400 0.000 0.000 2.325 222 D HA 0.178 4.817 4.640 -0.001 0.000 0.225 222 D C 1.576 177.875 176.300 -0.001 0.000 1.096 222 D CA 0.161 54.162 54.000 0.002 0.000 0.844 222 D CB -0.430 40.373 40.800 0.004 0.000 0.925 222 D HN 0.237 nan 8.370 nan 0.000 0.513 223 G N 0.177 108.975 108.800 -0.003 0.000 2.143 223 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.248 223 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.248 223 G C 0.445 175.341 174.900 -0.006 0.000 0.991 223 G CA 0.778 45.875 45.100 -0.004 0.000 0.689 223 G HN 0.820 nan 8.290 nan 0.000 0.522 224 T N -2.920 111.629 114.554 -0.008 0.000 2.844 224 T HA 0.853 5.202 4.350 -0.001 0.000 0.274 224 T C 0.053 174.745 174.700 -0.014 0.000 0.991 224 T CA -0.680 61.413 62.100 -0.011 0.000 0.983 224 T CB 2.083 70.944 68.868 -0.011 0.000 1.310 224 T HN 0.477 nan 8.240 nan 0.000 0.596 225 R N -0.630 119.860 120.500 -0.016 0.000 2.771 225 R HA 0.725 5.065 4.340 -0.001 0.000 0.274 225 R C -1.224 175.063 176.300 -0.022 0.000 0.987 225 R CA -0.814 55.275 56.100 -0.018 0.000 0.908 225 R CB 2.087 32.377 30.300 -0.016 0.000 1.213 225 R HN 0.604 nan 8.270 nan 0.000 0.468 226 I N 1.524 122.080 120.570 -0.024 0.000 2.500 226 I HA 0.362 4.532 4.170 -0.001 0.000 0.286 226 I C -0.402 175.701 176.117 -0.023 0.000 1.063 226 I CA -0.759 60.525 61.300 -0.026 0.000 1.062 226 I CB 2.125 40.107 38.000 -0.031 0.000 1.223 226 I HN 0.663 nan 8.210 nan 0.000 0.435 227 A N 5.082 127.889 122.820 -0.022 0.000 2.363 227 A HA 0.884 5.204 4.320 -0.001 0.000 0.270 227 A C -0.088 177.489 177.584 -0.013 0.000 1.121 227 A CA -0.077 51.950 52.037 -0.017 0.000 0.800 227 A CB 0.660 19.650 19.000 -0.016 0.000 1.052 227 A HN 0.868 nan 8.150 nan 0.000 0.493 228 A N 1.519 124.333 122.820 -0.010 0.000 2.572 228 A HA 0.632 4.951 4.320 -0.001 0.000 0.295 228 A C -0.110 177.473 177.584 -0.001 0.000 1.072 228 A CA -0.530 51.505 52.037 -0.003 0.000 0.691 228 A CB 0.922 19.915 19.000 -0.010 0.000 1.291 228 A HN 0.658 nan 8.150 nan 0.000 0.404 229 D N 0.232 120.637 120.400 0.010 0.000 2.305 229 D HA 0.111 4.750 4.640 -0.001 0.000 0.206 229 D C 0.225 176.529 176.300 0.007 0.000 0.974 229 D CA 1.307 55.313 54.000 0.011 0.000 0.871 229 D CB 0.378 41.192 40.800 0.022 0.000 0.947 229 D HN 0.527 nan 8.370 nan 0.000 0.516 230 M N 0.576 120.178 119.600 0.004 0.000 2.465 230 M HA 0.248 4.728 4.480 -0.001 0.000 0.284 230 M C -2.209 174.078 176.300 -0.021 0.000 1.212 230 M CA -0.540 54.758 55.300 -0.004 0.000 0.910 230 M CB 2.927 35.565 32.600 0.062 0.000 1.725 230 M HN -0.421 nan 8.290 nan 0.000 0.477 231 V N 3.937 123.809 119.914 -0.069 0.000 2.448 231 V HA 0.602 4.721 4.120 -0.001 0.000 0.295 231 V C -0.795 175.274 176.094 -0.042 0.000 1.025 231 V CA -0.694 61.571 62.300 -0.058 0.000 0.859 231 V CB 1.840 33.617 31.823 -0.077 0.000 0.988 231 V HN 0.645 nan 8.190 nan 0.000 0.431 232 V N 5.456 125.369 119.914 -0.001 0.000 2.417 232 V HA 0.448 4.568 4.120 -0.001 0.000 0.291 232 V C -0.189 175.905 176.094 0.000 0.000 1.024 232 V CA -0.633 61.682 62.300 0.026 0.000 0.861 232 V CB 1.997 33.852 31.823 0.054 0.000 0.985 232 V HN 0.602 nan 8.190 nan 0.000 0.436 233 V N 3.881 123.797 119.914 0.002 0.000 2.370 233 V HA 0.711 4.830 4.120 -0.001 0.000 0.279 233 V C 0.768 176.858 176.094 -0.007 0.000 1.029 233 V CA -0.012 62.282 62.300 -0.010 0.000 0.870 233 V CB 1.483 33.298 31.823 -0.013 0.000 0.984 233 V HN 1.005 nan 8.190 nan 0.000 0.451 234 G N 4.912 113.702 108.800 -0.016 0.000 4.040 234 G HA2 0.486 4.446 3.960 -0.001 0.000 0.328 234 G HA3 0.486 4.446 3.960 -0.001 0.000 0.328 234 G C 0.001 174.886 174.900 -0.025 0.000 1.503 234 G CA -0.230 44.858 45.100 -0.020 0.000 0.909 234 G HN 0.870 nan 8.290 nan 0.000 0.495 235 I N -0.376 120.181 120.570 -0.022 0.000 3.856 235 I HA 0.638 4.808 4.170 -0.001 0.000 0.330 235 I C 0.633 176.736 176.117 -0.023 0.000 1.546 235 I CA -0.209 61.079 61.300 -0.020 0.000 1.132 235 I CB 0.341 38.331 38.000 -0.016 0.000 1.157 235 I HN 0.568 nan 8.210 nan 0.000 0.440 236 G N 1.296 110.078 108.800 -0.030 0.000 2.525 236 G HA2 0.114 4.073 3.960 -0.001 0.000 0.685 236 G HA3 0.114 4.073 3.960 -0.001 0.000 0.685 236 G C -0.839 174.039 174.900 -0.036 0.000 1.290 236 G CA -0.428 44.650 45.100 -0.037 0.000 0.915 236 G HN 0.867 nan 8.290 nan 0.000 0.548 237 V N -2.352 117.537 119.914 -0.042 0.000 3.126 237 V HA 0.946 5.066 4.120 -0.001 0.000 0.314 237 V C 0.049 176.120 176.094 -0.039 0.000 1.138 237 V CA -1.299 60.977 62.300 -0.041 0.000 1.034 237 V CB 1.987 33.780 31.823 -0.051 0.000 1.075 237 V HN 1.123 nan 8.190 nan 0.000 0.442 238 L N 1.929 123.130 121.223 -0.038 0.000 2.385 238 L HA 0.811 5.151 4.340 -0.001 0.000 0.273 238 L C 0.518 177.361 176.870 -0.045 0.000 0.990 238 L CA -0.858 53.959 54.840 -0.039 0.000 0.821 238 L CB 1.908 43.949 42.059 -0.030 0.000 1.279 238 L HN 1.046 nan 8.230 nan 0.000 0.412 239 A N 2.335 125.121 122.820 -0.056 0.000 2.498 239 A HA 0.109 4.428 4.320 -0.001 0.000 0.239 239 A C 0.158 177.711 177.584 -0.051 0.000 1.068 239 A CA 0.021 52.020 52.037 -0.063 0.000 0.766 239 A CB -0.278 18.671 19.000 -0.084 0.000 1.003 239 A HN 0.879 nan 8.150 nan 0.000 0.497 240 N N 1.302 119.973 118.700 -0.048 0.000 3.245 240 N HA 0.157 4.897 4.740 -0.001 0.000 0.296 240 N C -0.556 174.935 175.510 -0.031 0.000 1.254 240 N CA -0.010 53.019 53.050 -0.035 0.000 1.190 240 N CB 0.353 38.820 38.487 -0.033 0.000 1.460 240 N HN 0.683 nan 8.380 nan 0.000 0.538 241 D N -0.317 120.064 120.400 -0.032 0.000 2.424 241 D HA 0.096 4.735 4.640 -0.001 0.000 0.220 241 D C 1.279 177.574 176.300 -0.008 0.000 1.150 241 D CA -0.402 53.582 54.000 -0.026 0.000 0.831 241 D CB 0.043 40.812 40.800 -0.053 0.000 0.981 241 D HN 0.215 nan 8.370 nan 0.000 0.500 242 A N 0.457 123.274 122.820 -0.006 0.000 1.933 242 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 242 A C 1.983 179.564 177.584 -0.006 0.000 1.175 242 A CA 0.887 52.919 52.037 -0.009 0.000 0.628 242 A CB -0.562 18.433 19.000 -0.010 0.000 0.814 242 A HN 0.269 nan 8.150 nan 0.000 0.444 243 L N -0.534 120.707 121.223 0.030 0.000 2.093 243 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 243 L C 2.970 179.852 176.870 0.020 0.000 1.085 243 L CA 1.720 56.588 54.840 0.047 0.000 0.755 243 L CB -0.624 41.556 42.059 0.202 0.000 0.904 243 L HN 0.384 nan 8.230 nan 0.000 0.435 244 A N -0.579 122.317 122.820 0.126 0.000 1.902 244 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 244 A C 2.432 180.018 177.584 0.002 0.000 1.181 244 A CA 1.505 53.619 52.037 0.129 0.000 0.623 244 A CB -0.441 18.627 19.000 0.114 0.000 0.818 244 A HN 0.337 nan 8.150 nan 0.000 0.443 245 R N -0.487 120.005 120.500 -0.014 0.000 2.083 245 R HA -0.116 4.224 4.340 -0.001 0.000 0.237 245 R C 2.453 178.714 176.300 -0.064 0.000 1.137 245 R CA 1.329 57.412 56.100 -0.028 0.000 0.951 245 R CB -0.505 29.781 30.300 -0.023 0.000 0.851 245 R HN 0.506 nan 8.270 nan 0.000 0.434 246 A N 0.955 123.717 122.820 -0.096 0.000 1.972 246 A HA -0.053 4.267 4.320 -0.001 0.000 0.219 246 A C 2.161 179.626 177.584 -0.198 0.000 1.169 246 A CA 1.635 53.594 52.037 -0.130 0.000 0.635 246 A CB -0.359 18.561 19.000 -0.133 0.000 0.810 246 A HN 0.404 nan 8.150 nan 0.000 0.446 247 A N -2.174 120.464 122.820 -0.304 0.000 2.218 247 A HA 0.436 4.755 4.320 -0.001 0.000 0.209 247 A C 1.635 179.108 177.584 -0.184 0.000 1.168 247 A CA 1.151 52.944 52.037 -0.407 0.000 0.804 247 A CB -0.599 17.803 19.000 -0.996 0.000 0.834 247 A HN 1.836 nan 8.150 nan 0.000 0.482 248 G N -1.569 107.170 108.800 -0.101 0.000 2.134 248 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.209 248 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.209 248 G C -0.196 174.705 174.900 0.002 0.000 0.993 248 G CA 0.014 45.089 45.100 -0.041 0.000 0.669 248 G HN 0.284 nan 8.290 nan 0.000 0.519 249 L N 1.136 122.374 121.223 0.024 0.000 2.436 249 L HA 0.714 5.054 4.340 -0.001 0.000 0.265 249 L C 1.235 178.152 176.870 0.078 0.000 1.168 249 L CA 0.338 55.217 54.840 0.065 0.000 0.815 249 L CB 0.843 42.961 42.059 0.099 0.000 1.109 249 L HN 0.530 nan 8.230 nan 0.000 0.462 250 A N 1.775 124.666 122.820 0.119 0.000 2.451 250 A HA 0.469 4.789 4.320 -0.001 0.000 0.266 250 A C -0.450 177.307 177.584 0.289 0.000 1.119 250 A CA -0.118 52.046 52.037 0.211 0.000 0.786 250 A CB -0.489 18.642 19.000 0.219 0.000 1.061 250 A HN 0.727 nan 8.150 nan 0.000 0.503 251 C N 1.555 120.980 119.300 0.209 0.000 2.985 251 C HA 0.743 5.202 4.460 -0.001 0.000 0.314 251 C C -0.836 174.144 174.990 -0.017 0.000 1.215 251 C CA -0.559 58.440 59.018 -0.032 0.000 1.414 251 C CB 2.150 29.866 27.740 -0.041 0.000 1.842 251 C HN 0.924 nan 8.230 nan 0.000 0.477 252 D N 1.622 121.883 120.400 -0.232 0.000 2.445 252 D HA 0.249 4.888 4.640 -0.001 0.000 0.236 252 D C -0.477 175.736 176.300 -0.146 0.000 1.315 252 D CA 0.184 54.139 54.000 -0.075 0.000 0.924 252 D CB 0.335 41.211 40.800 0.127 0.000 1.447 252 D HN 0.718 nan 8.370 nan 0.000 0.532 253 D N 2.649 122.988 120.400 -0.101 0.000 2.735 253 D HA -0.010 4.630 4.640 -0.001 0.000 0.235 253 D C -0.033 176.176 176.300 -0.153 0.000 1.175 253 D CA 2.309 56.251 54.000 -0.097 0.000 0.683 253 D CB -1.056 39.708 40.800 -0.059 0.000 1.008 253 D HN 0.906 nan 8.370 nan 0.000 0.416 254 G N -0.222 108.461 108.800 -0.194 0.000 2.435 254 G HA2 0.145 4.104 3.960 -0.001 0.000 0.603 254 G HA3 0.145 4.104 3.960 -0.001 0.000 0.603 254 G C -0.347 174.340 174.900 -0.355 0.000 1.496 254 G CA -0.503 44.458 45.100 -0.233 0.000 0.896 254 G HN 0.413 nan 8.290 nan 0.000 0.657 255 I N 1.638 122.068 120.570 -0.233 0.000 2.396 255 I HA 0.306 4.475 4.170 -0.001 0.000 0.289 255 I C 0.380 176.399 176.117 -0.164 0.000 1.056 255 I CA -0.415 60.780 61.300 -0.176 0.000 1.365 255 I CB 0.494 38.455 38.000 -0.064 0.000 1.407 255 I HN 0.343 nan 8.210 nan 0.000 0.509 256 F N 6.536 126.526 119.950 0.068 0.000 2.543 256 F HA 0.278 4.804 4.527 -0.001 0.000 0.375 256 F C 0.555 176.432 175.800 0.129 0.000 1.075 256 F CA -0.214 57.867 58.000 0.134 0.000 1.225 256 F CB 0.596 39.626 39.000 0.049 0.000 1.099 256 F HN 0.216 nan 8.300 nan 0.000 0.561 257 V N 0.026 120.170 119.914 0.385 0.000 3.007 257 V HA 0.629 4.749 4.120 -0.001 0.000 0.311 257 V C -0.842 175.424 176.094 0.287 0.000 1.120 257 V CA -1.177 61.264 62.300 0.235 0.000 0.980 257 V CB 1.839 33.728 31.823 0.110 0.000 1.033 257 V HN 0.642 nan 8.190 nan 0.000 0.429 258 D N 2.956 123.460 120.400 0.174 0.000 2.478 258 D HA 0.576 5.215 4.640 -0.001 0.000 0.274 258 D C 1.126 177.427 176.300 0.002 0.000 1.234 258 D CA -0.038 54.025 54.000 0.106 0.000 1.069 258 D CB 1.037 41.854 40.800 0.028 0.000 1.113 258 D HN 0.840 nan 8.370 nan 0.000 0.571 259 A N -1.405 121.318 122.820 -0.162 0.000 2.209 259 A HA -0.048 4.272 4.320 -0.001 0.000 0.212 259 A C 1.330 178.838 177.584 -0.128 0.000 1.158 259 A CA 0.556 52.495 52.037 -0.163 0.000 0.742 259 A CB -1.059 17.773 19.000 -0.280 0.000 0.790 259 A HN 0.601 nan 8.150 nan 0.000 0.472 260 Y N -1.408 118.904 120.300 0.019 0.000 2.457 260 Y HA 0.319 4.868 4.550 -0.001 0.000 0.263 260 Y C 1.857 177.892 175.900 0.225 0.000 1.164 260 Y CA 0.069 58.188 58.100 0.032 0.000 1.274 260 Y CB 0.351 38.817 38.460 0.010 0.000 1.097 260 Y HN 0.438 nan 8.280 nan 0.000 0.523 261 G N 1.248 110.212 108.800 0.274 0.000 2.159 261 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.256 261 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.256 261 G C 0.168 175.165 174.900 0.161 0.000 0.977 261 G CA -0.413 44.842 45.100 0.258 0.000 0.652 261 G HN 0.330 nan 8.290 nan 0.000 0.531 262 R N 1.458 121.974 120.500 0.025 0.000 2.389 262 R HA 0.466 4.805 4.340 -0.001 0.000 0.295 262 R C 1.343 177.572 176.300 -0.117 0.000 1.075 262 R CA 0.516 56.445 56.100 -0.285 0.000 1.005 262 R CB 0.555 30.749 30.300 -0.176 0.000 0.987 262 R HN 0.445 nan 8.270 nan 0.000 0.452 263 T N -1.788 112.669 114.554 -0.162 0.000 2.771 263 T HA 0.033 4.383 4.350 -0.001 0.000 0.290 263 T C 1.546 176.231 174.700 -0.025 0.000 1.005 263 T CA -0.223 61.854 62.100 -0.039 0.000 0.944 263 T CB 1.003 69.855 68.868 -0.027 0.000 1.147 263 T HN 0.665 nan 8.240 nan 0.000 0.534 264 T N -2.636 111.932 114.554 0.024 0.000 3.118 264 T HA 0.075 4.425 4.350 -0.001 0.000 0.260 264 T C 0.895 175.603 174.700 0.014 0.000 1.139 264 T CA -0.213 61.897 62.100 0.017 0.000 1.085 264 T CB -0.997 67.887 68.868 0.027 0.000 0.934 264 T HN 0.685 nan 8.240 nan 0.000 0.518 265 C N 3.556 122.867 119.300 0.018 0.000 2.265 265 C HA 0.552 5.011 4.460 -0.001 0.000 0.332 265 C C -2.512 172.486 174.990 0.014 0.000 1.248 265 C CA -2.680 56.361 59.018 0.039 0.000 1.727 265 C CB -0.027 27.772 27.740 0.099 0.000 2.348 265 C HN 0.280 nan 8.230 nan 0.000 0.519 266 P HA 0.102 nan 4.420 nan 0.000 0.263 266 P C 0.122 177.488 177.300 0.109 0.000 1.175 266 P CA 1.288 64.422 63.100 0.057 0.000 0.761 266 P CB 0.297 32.051 31.700 0.090 0.000 0.794 267 D N -0.644 119.828 120.400 0.121 0.000 3.028 267 D HA -0.125 4.514 4.640 -0.001 0.000 0.207 267 D C -0.468 175.948 176.300 0.193 0.000 1.100 267 D CA 0.839 54.993 54.000 0.255 0.000 0.995 267 D CB -1.501 39.544 40.800 0.408 0.000 1.108 267 D HN 0.140 nan 8.370 nan 0.000 0.421 268 V N 0.908 120.818 119.914 -0.007 0.000 2.487 268 V HA 0.532 4.651 4.120 -0.001 0.000 0.298 268 V C -0.148 175.818 176.094 -0.214 0.000 1.028 268 V CA -0.721 61.514 62.300 -0.110 0.000 0.860 268 V CB 1.613 33.344 31.823 -0.154 0.000 0.991 268 V HN -0.036 nan 8.190 nan 0.000 0.427 269 Y N 1.924 122.120 120.300 -0.172 0.000 2.621 269 Y HA 0.886 5.435 4.550 -0.001 0.000 0.334 269 Y C 0.354 176.134 175.900 -0.200 0.000 1.074 269 Y CA -0.634 57.382 58.100 -0.141 0.000 1.149 269 Y CB 2.254 40.619 38.460 -0.158 0.000 1.302 269 Y HN 0.772 nan 8.280 nan 0.000 0.501 270 A N 1.473 124.288 122.820 -0.009 0.000 2.572 270 A HA 0.910 5.229 4.320 -0.001 0.000 0.295 270 A C -2.039 175.481 177.584 -0.107 0.000 1.072 270 A CA -0.674 51.305 52.037 -0.098 0.000 0.691 270 A CB 1.339 20.294 19.000 -0.075 0.000 1.291 270 A HN 0.655 nan 8.150 nan 0.000 0.404 271 L N 0.812 121.940 121.223 -0.157 0.000 2.466 271 L HA 0.765 5.105 4.340 -0.001 0.000 0.258 271 L C 0.707 177.484 176.870 -0.156 0.000 0.973 271 L CA -0.057 54.680 54.840 -0.172 0.000 0.826 271 L CB 2.027 43.946 42.059 -0.233 0.000 1.372 271 L HN 1.877 nan 8.230 nan 0.000 0.409 272 G N 1.242 109.948 108.800 -0.156 0.000 2.542 272 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.235 272 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.235 272 G C 0.099 174.930 174.900 -0.115 0.000 1.286 272 G CA 0.338 45.352 45.100 -0.144 0.000 0.904 272 G HN 0.677 nan 8.290 nan 0.000 0.577 273 D N -0.523 119.812 120.400 -0.108 0.000 2.221 273 D HA -0.023 4.616 4.640 -0.001 0.000 0.204 273 D C 2.426 178.671 176.300 -0.091 0.000 0.982 273 D CA 1.332 55.276 54.000 -0.094 0.000 0.857 273 D CB -0.154 40.592 40.800 -0.090 0.000 0.934 273 D HN 0.467 nan 8.370 nan 0.000 0.475 274 V N 0.634 120.491 119.914 -0.094 0.000 3.141 274 V HA -0.065 4.054 4.120 -0.001 0.000 0.265 274 V C 0.869 176.903 176.094 -0.100 0.000 1.126 274 V CA 1.317 63.561 62.300 -0.092 0.000 1.141 274 V CB -0.475 31.296 31.823 -0.087 0.000 0.743 274 V HN 0.301 nan 8.190 nan 0.000 0.492 275 T N -0.824 113.674 114.554 -0.095 0.000 2.922 275 T HA 0.476 4.825 4.350 -0.001 0.000 0.285 275 T C -0.220 174.428 174.700 -0.086 0.000 1.005 275 T CA -0.729 61.321 62.100 -0.084 0.000 1.061 275 T CB 1.697 70.530 68.868 -0.058 0.000 1.007 275 T HN 0.381 nan 8.240 nan 0.000 0.502 276 R N 1.668 122.121 120.500 -0.079 0.000 2.387 276 R HA 0.463 4.802 4.340 -0.001 0.000 0.314 276 R C -0.524 175.856 176.300 0.134 0.000 0.958 276 R CA -0.533 55.564 56.100 -0.004 0.000 0.846 276 R CB 0.905 31.103 30.300 -0.169 0.000 1.147 276 R HN 0.959 nan 8.270 nan 0.000 0.447 277 Q N 2.709 122.422 119.800 -0.145 0.000 2.511 277 Q HA 0.358 4.697 4.340 -0.001 0.000 0.289 277 Q C -1.288 174.063 176.000 -1.082 0.000 1.021 277 Q CA -1.235 54.202 55.803 -0.610 0.000 0.785 277 Q CB 1.631 30.236 28.738 -0.223 0.000 1.472 277 Q HN 0.443 nan 8.270 nan 0.000 0.411 278 R N 1.604 121.316 120.500 -1.312 0.000 2.401 278 R HA 0.103 4.442 4.340 -0.001 0.000 0.299 278 R C -0.674 175.434 176.300 -0.321 0.000 1.064 278 R CA -0.161 55.478 56.100 -0.769 0.000 1.000 278 R CB 0.462 30.511 30.300 -0.418 0.000 0.973 278 R HN 0.643 nan 8.270 nan 0.000 0.438 279 N N 6.602 125.192 118.700 -0.184 0.000 2.406 279 N HA 0.105 4.844 4.740 -0.001 0.000 0.251 279 N C -1.852 173.617 175.510 -0.068 0.000 1.069 279 N CA -2.205 50.791 53.050 -0.090 0.000 0.947 279 N CB 1.462 39.930 38.487 -0.032 0.000 1.111 279 N HN 0.425 nan 8.380 nan 0.000 0.497 280 P HA -0.148 nan 4.420 nan 0.000 0.217 280 P C 1.440 178.725 177.300 -0.027 0.000 1.148 280 P CA 1.122 64.185 63.100 -0.061 0.000 0.828 280 P CB 0.530 32.178 31.700 -0.086 0.000 0.783 281 L N -0.055 121.160 121.223 -0.013 0.000 2.131 281 L HA -0.073 4.266 4.340 -0.001 0.000 0.206 281 L C 2.701 179.581 176.870 0.015 0.000 1.087 281 L CA 1.902 56.746 54.840 0.006 0.000 0.767 281 L CB -0.873 41.198 42.059 0.020 0.000 0.917 281 L HN 0.089 nan 8.230 nan 0.000 0.441 282 S N -1.061 114.651 115.700 0.020 0.000 2.478 282 S HA 0.117 4.587 4.470 -0.001 0.000 0.222 282 S C 1.675 176.295 174.600 0.033 0.000 1.008 282 S CA 0.396 58.614 58.200 0.030 0.000 0.928 282 S CB 0.299 63.522 63.200 0.038 0.000 0.781 282 S HN 0.467 nan 8.310 nan 0.000 0.518 283 G N 1.781 110.597 108.800 0.026 0.000 2.166 283 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.260 283 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.260 283 G C 0.055 175.008 174.900 0.088 0.000 0.986 283 G CA 0.287 45.412 45.100 0.043 0.000 0.683 283 G HN 0.534 nan 8.290 nan 0.000 0.527 284 R N -1.004 119.550 120.500 0.089 0.000 2.787 284 R HA 0.677 5.017 4.340 -0.001 0.000 0.271 284 R C -0.321 176.092 176.300 0.188 0.000 0.993 284 R CA -1.330 54.866 56.100 0.159 0.000 0.993 284 R CB 0.450 30.820 30.300 0.117 0.000 1.155 284 R HN 0.029 nan 8.270 nan 0.000 0.486 285 F N 1.240 121.228 119.950 0.063 0.000 2.412 285 F HA 0.244 4.770 4.527 -0.001 0.000 0.348 285 F C 0.674 176.528 175.800 0.091 0.000 1.102 285 F CA 0.394 58.454 58.000 0.100 0.000 1.196 285 F CB 0.755 39.862 39.000 0.178 0.000 1.144 285 F HN 0.305 nan 8.300 nan 0.000 0.541 286 E N 1.354 121.614 120.200 0.099 0.000 2.413 286 E HA 0.301 4.651 4.350 -0.001 0.000 0.277 286 E C -1.198 175.408 176.600 0.010 0.000 0.958 286 E CA -1.285 55.149 56.400 0.057 0.000 0.779 286 E CB 2.352 32.066 29.700 0.022 0.000 1.278 286 E HN 0.452 nan 8.360 nan 0.000 0.456 287 R N 2.471 122.968 120.500 -0.005 0.000 2.265 287 R HA 0.344 4.684 4.340 -0.001 0.000 0.314 287 R C -0.885 175.392 176.300 -0.039 0.000 1.053 287 R CA -0.184 55.893 56.100 -0.037 0.000 0.931 287 R CB 0.348 30.616 30.300 -0.053 0.000 1.024 287 R HN 0.484 nan 8.270 nan 0.000 0.457 288 I N 4.920 125.465 120.570 -0.041 0.000 2.330 288 I HA 0.135 4.305 4.170 -0.001 0.000 0.286 288 I C -0.089 175.993 176.117 -0.058 0.000 1.025 288 I CA -0.272 61.008 61.300 -0.033 0.000 1.197 288 I CB 1.684 39.686 38.000 0.003 0.000 1.358 288 I HN 0.683 nan 8.210 nan 0.000 0.467 289 E N 4.961 125.109 120.200 -0.087 0.000 2.462 289 E HA 0.125 4.475 4.350 -0.001 0.000 0.255 289 E C -0.151 176.371 176.600 -0.130 0.000 1.311 289 E CA -0.306 56.028 56.400 -0.110 0.000 1.629 289 E CB 0.382 30.006 29.700 -0.127 0.000 1.510 289 E HN 0.637 nan 8.360 nan 0.000 0.438 290 T N -3.921 110.575 114.554 -0.097 0.000 2.912 290 T HA 0.165 4.514 4.350 -0.001 0.000 0.288 290 T C 0.383 175.072 174.700 -0.018 0.000 1.030 290 T CA -0.924 61.127 62.100 -0.081 0.000 1.020 290 T CB 1.500 70.326 68.868 -0.071 0.000 1.056 290 T HN 0.384 nan 8.240 nan 0.000 0.480 291 W N 1.964 123.164 121.300 -0.166 0.000 2.335 291 W HA -0.172 4.487 4.660 -0.001 0.000 0.311 291 W C 2.555 179.044 176.519 -0.049 0.000 1.213 291 W CA 2.590 59.902 57.345 -0.054 0.000 1.274 291 W CB -0.354 29.163 29.460 0.095 0.000 1.148 291 W HN 0.871 nan 8.180 nan 0.000 0.498 292 S N -0.426 115.364 115.700 0.150 0.000 2.402 292 S HA -0.245 4.225 4.470 -0.001 0.000 0.229 292 S C 1.646 176.203 174.600 -0.072 0.000 1.021 292 S CA 1.423 59.612 58.200 -0.018 0.000 0.974 292 S CB -1.038 61.916 63.200 -0.411 0.000 0.800 292 S HN 0.502 nan 8.310 nan 0.000 0.484 293 N N 2.545 121.207 118.700 -0.064 0.000 2.084 293 N HA -0.017 4.723 4.740 -0.001 0.000 0.190 293 N C 1.849 177.259 175.510 -0.166 0.000 1.030 293 N CA 1.645 54.678 53.050 -0.027 0.000 0.849 293 N CB -0.769 37.716 38.487 -0.003 0.000 1.012 293 N HN 0.487 nan 8.380 nan 0.000 0.423 294 A N 0.266 122.962 122.820 -0.206 0.000 1.883 294 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 294 A C 2.199 179.612 177.584 -0.286 0.000 1.186 294 A CA 1.840 53.730 52.037 -0.245 0.000 0.624 294 A CB -1.015 17.831 19.000 -0.256 0.000 0.822 294 A HN 0.623 nan 8.150 nan 0.000 0.444 295 Q N -0.646 118.917 119.800 -0.395 0.000 2.016 295 Q HA -0.197 4.143 4.340 -0.001 0.000 0.200 295 Q C 1.721 177.605 176.000 -0.194 0.000 0.978 295 Q CA 1.770 57.359 55.803 -0.356 0.000 0.833 295 Q CB -0.172 28.213 28.738 -0.589 0.000 0.895 295 Q HN 0.635 nan 8.270 nan 0.000 0.427 296 N N 0.278 118.898 118.700 -0.132 0.000 2.216 296 N HA -0.150 4.590 4.740 -0.001 0.000 0.183 296 N C 1.552 176.918 175.510 -0.240 0.000 1.017 296 N CA 1.055 54.101 53.050 -0.007 0.000 0.861 296 N CB -0.208 38.432 38.487 0.255 0.000 0.986 296 N HN 0.383 nan 8.380 nan 0.000 0.428 297 Q N 0.358 119.797 119.800 -0.601 0.000 2.123 297 Q HA -0.023 4.316 4.340 -0.001 0.000 0.199 297 Q C 1.878 177.650 176.000 -0.380 0.000 0.966 297 Q CA 1.367 56.560 55.803 -1.016 0.000 0.845 297 Q CB -0.219 27.963 28.738 -0.928 0.000 0.907 297 Q HN 0.333 nan 8.270 nan 0.000 0.439 298 G N 1.222 109.896 108.800 -0.210 0.000 2.440 298 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 298 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 298 G C 1.396 176.341 174.900 0.075 0.000 1.154 298 G CA 0.888 45.990 45.100 0.004 0.000 0.767 298 G HN 0.350 nan 8.290 nan 0.000 0.552 299 I N 1.266 121.826 120.570 -0.017 0.000 2.179 299 I HA -0.156 4.014 4.170 -0.001 0.000 0.242 299 I C 3.299 179.433 176.117 0.028 0.000 1.088 299 I CA 1.006 62.304 61.300 -0.003 0.000 1.357 299 I CB -0.233 37.770 38.000 0.005 0.000 1.051 299 I HN 0.248 nan 8.210 nan 0.000 0.409 300 A N 0.285 123.131 122.820 0.044 0.000 1.933 300 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 300 A C 2.408 180.084 177.584 0.153 0.000 1.175 300 A CA 1.618 53.732 52.037 0.128 0.000 0.628 300 A CB -0.850 18.291 19.000 0.236 0.000 0.814 300 A HN 0.252 nan 8.150 nan 0.000 0.444 301 V N -0.307 119.687 119.914 0.132 0.000 2.379 301 V HA -0.180 3.939 4.120 -0.001 0.000 0.245 301 V C 3.043 179.255 176.094 0.197 0.000 1.044 301 V CA 1.737 64.166 62.300 0.214 0.000 1.036 301 V CB -1.165 30.775 31.823 0.195 0.000 0.664 301 V HN 0.606 nan 8.190 nan 0.000 0.453 302 A N 0.602 123.491 122.820 0.115 0.000 1.883 302 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 302 A C 2.301 179.794 177.584 -0.152 0.000 1.186 302 A CA 2.294 54.178 52.037 -0.256 0.000 0.624 302 A CB -0.581 18.039 19.000 -0.634 0.000 0.822 302 A HN 0.453 nan 8.150 nan 0.000 0.444 303 R N -0.363 120.109 120.500 -0.048 0.000 2.096 303 R HA -0.199 4.140 4.340 -0.001 0.000 0.240 303 R C 2.170 178.481 176.300 0.017 0.000 1.139 303 R CA 2.374 58.468 56.100 -0.010 0.000 0.952 303 R CB -1.067 29.259 30.300 0.043 0.000 0.854 303 R HN 0.779 nan 8.270 nan 0.000 0.436 304 H N -0.166 118.903 119.070 -0.001 0.000 2.428 304 H HA -0.021 4.535 4.556 -0.001 0.000 0.296 304 H C 1.861 177.146 175.328 -0.072 0.000 1.062 304 H CA 1.588 57.631 56.048 -0.009 0.000 1.350 304 H CB 0.097 29.902 29.762 0.071 0.000 1.403 304 H HN 0.251 nan 8.280 nan 0.000 0.533 305 L N 0.110 121.253 121.223 -0.133 0.000 2.046 305 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 305 L C 2.759 179.485 176.870 -0.239 0.000 1.077 305 L CA 0.900 55.602 54.840 -0.231 0.000 0.747 305 L CB -0.159 41.747 42.059 -0.254 0.000 0.896 305 L HN 0.124 nan 8.230 nan 0.000 0.432 306 V N -1.303 118.492 119.914 -0.198 0.000 2.379 306 V HA -0.150 3.969 4.120 -0.001 0.000 0.245 306 V C 0.543 176.561 176.094 -0.126 0.000 1.044 306 V CA 1.290 63.506 62.300 -0.141 0.000 1.036 306 V CB -0.279 31.484 31.823 -0.100 0.000 0.664 306 V HN 0.362 nan 8.190 nan 0.000 0.453 307 D N -0.435 119.879 120.400 -0.143 0.000 2.408 307 D HA 0.266 4.905 4.640 -0.001 0.000 0.261 307 D C -2.182 173.988 176.300 -0.217 0.000 1.190 307 D CA -2.297 51.627 54.000 -0.127 0.000 0.910 307 D CB 1.763 42.528 40.800 -0.057 0.000 1.097 307 D HN 0.099 nan 8.370 nan 0.000 0.522 308 P HA -0.062 nan 4.420 nan 0.000 0.231 308 P C 1.212 178.407 177.300 -0.175 0.000 1.158 308 P CA 0.874 63.665 63.100 -0.515 0.000 0.763 308 P CB -0.010 31.468 31.700 -0.370 0.000 0.805 309 T N -3.822 110.694 114.554 -0.062 0.000 3.055 309 T HA 0.224 4.574 4.350 -0.001 0.000 0.265 309 T C 0.995 175.752 174.700 0.096 0.000 1.111 309 T CA 0.065 62.181 62.100 0.027 0.000 1.118 309 T CB -0.639 68.238 68.868 0.015 0.000 0.909 309 T HN 0.040 nan 8.240 nan 0.000 0.501 310 A N 3.509 126.400 122.820 0.118 0.000 2.425 310 A HA 0.536 4.855 4.320 -0.001 0.000 0.242 310 A C -1.796 175.954 177.584 0.276 0.000 1.077 310 A CA -1.360 50.780 52.037 0.171 0.000 0.781 310 A CB -0.102 18.989 19.000 0.151 0.000 1.020 310 A HN 0.405 nan 8.150 nan 0.000 0.494 311 P HA 0.277 nan 4.420 nan 0.000 0.274 311 P C 0.480 177.915 177.300 0.224 0.000 1.246 311 P CA 0.069 63.289 63.100 0.200 0.000 0.795 311 P CB 0.522 32.295 31.700 0.121 0.000 1.006 312 G N -0.239 108.671 108.800 0.183 0.000 2.653 312 G HA2 0.112 4.072 3.960 -0.001 0.000 0.265 312 G HA3 0.112 4.072 3.960 -0.001 0.000 0.265 312 G C -0.891 174.089 174.900 0.134 0.000 1.237 312 G CA -0.653 44.509 45.100 0.103 0.000 0.946 312 G HN 0.543 nan 8.290 nan 0.000 0.522 313 Y N -0.051 120.247 120.300 -0.003 0.000 2.717 313 Y HA 0.251 4.800 4.550 -0.001 0.000 0.330 313 Y C 1.020 176.909 175.900 -0.018 0.000 1.217 313 Y CA 0.401 58.504 58.100 0.005 0.000 1.506 313 Y CB 0.719 39.179 38.460 -0.000 0.000 1.268 313 Y HN 0.427 nan 8.280 nan 0.000 0.561 314 A N 4.273 126.844 122.820 -0.416 0.000 2.701 314 A HA 0.173 4.493 4.320 -0.001 0.000 0.241 314 A C -0.072 177.280 177.584 -0.386 0.000 1.231 314 A CA -0.377 51.458 52.037 -0.337 0.000 1.003 314 A CB 0.139 19.066 19.000 -0.122 0.000 1.281 314 A HN 0.655 nan 8.150 nan 0.000 0.600 315 E N 0.515 120.368 120.200 -0.579 0.000 2.398 315 E HA 0.320 4.669 4.350 -0.001 0.000 0.263 315 E C -0.510 175.966 176.600 -0.207 0.000 1.046 315 E CA 0.158 56.409 56.400 -0.249 0.000 0.908 315 E CB 0.843 30.545 29.700 0.003 0.000 0.963 315 E HN 0.450 nan 8.360 nan 0.000 0.431 316 L N 3.412 124.625 121.223 -0.017 0.000 2.360 316 L HA 0.376 4.716 4.340 -0.001 0.000 0.271 316 L C -1.906 175.076 176.870 0.186 0.000 1.057 316 L CA -2.045 52.817 54.840 0.037 0.000 0.803 316 L CB 0.795 42.875 42.059 0.035 0.000 1.207 316 L HN 0.242 nan 8.230 nan 0.000 0.445 317 P HA 0.199 nan 4.420 nan 0.000 0.277 317 P C -1.351 176.202 177.300 0.422 0.000 1.240 317 P CA -0.234 63.011 63.100 0.241 0.000 0.798 317 P CB 0.787 32.587 31.700 0.165 0.000 0.979 318 W N 1.935 123.408 121.300 0.288 0.000 3.161 318 W HA 0.506 5.165 4.660 -0.001 0.000 0.314 318 W C -2.440 174.376 176.519 0.495 0.000 1.245 318 W CA -1.047 56.517 57.345 0.364 0.000 1.191 318 W CB -0.023 29.655 29.460 0.364 0.000 1.392 318 W HN 0.653 nan 8.180 nan 0.000 0.568 319 Y N -0.139 120.424 120.300 0.438 0.000 2.840 319 Y HA 0.870 5.419 4.550 -0.001 0.000 0.324 319 Y C -1.507 174.685 175.900 0.487 0.000 1.378 319 Y CA -1.901 56.321 58.100 0.204 0.000 1.077 319 Y CB 1.071 39.492 38.460 -0.065 0.000 1.361 319 Y HN 0.731 nan 8.280 nan 0.000 0.459 320 W N 0.029 121.407 121.300 0.130 0.000 3.047 320 W HA 0.844 5.503 4.660 -0.001 0.000 0.341 320 W C -1.808 174.778 176.519 0.112 0.000 1.225 320 W CA -1.139 56.186 57.345 -0.033 0.000 1.150 320 W CB 1.717 31.167 29.460 -0.017 0.000 1.470 320 W HN 0.725 nan 8.180 nan 0.000 0.578 321 S N 1.056 116.772 115.700 0.027 0.000 2.546 321 S HA 0.350 4.819 4.470 -0.001 0.000 0.272 321 S C -2.032 172.625 174.600 0.094 0.000 1.140 321 S CA -0.612 57.570 58.200 -0.030 0.000 0.920 321 S CB 1.086 64.326 63.200 0.066 0.000 1.083 321 S HN 0.447 nan 8.310 nan 0.000 0.476 322 D N 3.526 123.985 120.400 0.099 0.000 2.392 322 D HA 0.339 4.979 4.640 -0.001 0.000 0.228 322 D C -0.650 175.695 176.300 0.074 0.000 1.074 322 D CA -0.069 53.991 54.000 0.101 0.000 0.838 322 D CB 1.435 42.317 40.800 0.137 0.000 1.067 322 D HN 0.509 nan 8.370 nan 0.000 0.511 323 Q N 1.408 121.238 119.800 0.051 0.000 2.558 323 Q HA 0.481 4.821 4.340 -0.001 0.000 0.252 323 Q C 0.940 176.963 176.000 0.038 0.000 1.015 323 Q CA -0.766 55.096 55.803 0.098 0.000 0.720 323 Q CB 1.795 30.639 28.738 0.177 0.000 1.215 323 Q HN 0.663 nan 8.270 nan 0.000 0.500 324 G N 2.239 111.094 108.800 0.092 0.000 2.634 324 G HA2 -0.479 3.481 3.960 -0.001 0.000 0.318 324 G HA3 -0.479 3.481 3.960 -0.001 0.000 0.318 324 G C 0.833 175.755 174.900 0.036 0.000 1.207 324 G CA 0.418 45.585 45.100 0.111 0.000 0.987 324 G HN 0.708 nan 8.290 nan 0.000 0.547 325 A N 0.046 122.883 122.820 0.029 0.000 2.206 325 A HA 0.556 4.875 4.320 -0.001 0.000 0.211 325 A C 1.236 178.712 177.584 -0.180 0.000 1.158 325 A CA 1.041 53.050 52.037 -0.047 0.000 0.761 325 A CB -0.242 18.793 19.000 0.059 0.000 0.801 325 A HN 0.720 nan 8.150 nan 0.000 0.473 326 L N 0.763 121.799 121.223 -0.311 0.000 2.257 326 L HA 0.369 4.708 4.340 -0.001 0.000 0.290 326 L C -0.111 176.684 176.870 -0.124 0.000 1.044 326 L CA -0.376 54.310 54.840 -0.256 0.000 0.810 326 L CB 1.124 42.972 42.059 -0.351 0.000 1.193 326 L HN 0.186 nan 8.230 nan 0.000 0.425 327 R N 4.728 125.164 120.500 -0.108 0.000 2.233 327 R HA 0.521 4.860 4.340 -0.001 0.000 0.334 327 R C -0.745 175.481 176.300 -0.124 0.000 1.037 327 R CA -0.308 55.748 56.100 -0.073 0.000 0.920 327 R CB 0.876 31.131 30.300 -0.075 0.000 1.137 327 R HN 0.539 nan 8.270 nan 0.000 0.492 328 I N 2.670 123.191 120.570 -0.082 0.000 2.359 328 I HA 0.203 4.372 4.170 -0.001 0.000 0.294 328 I C 0.057 176.057 176.117 -0.194 0.000 0.987 328 I CA -0.450 60.765 61.300 -0.143 0.000 1.225 328 I CB 1.571 39.535 38.000 -0.059 0.000 1.366 328 I HN 0.351 nan 8.210 nan 0.000 0.466 329 Q N 5.246 124.809 119.800 -0.395 0.000 2.337 329 Q HA 0.699 5.039 4.340 -0.001 0.000 0.270 329 Q C -1.482 174.175 176.000 -0.571 0.000 1.043 329 Q CA -0.769 54.615 55.803 -0.697 0.000 0.794 329 Q CB 3.408 31.226 28.738 -1.533 0.000 1.281 329 Q HN 0.390 nan 8.270 nan 0.000 0.446 330 V N 1.158 120.861 119.914 -0.352 0.000 2.623 330 V HA 0.822 4.942 4.120 -0.001 0.000 0.304 330 V C -0.995 175.280 176.094 0.302 0.000 1.054 330 V CA -0.664 61.585 62.300 -0.084 0.000 0.882 330 V CB 1.683 33.252 31.823 -0.424 0.000 1.002 330 V HN 0.847 nan 8.190 nan 0.000 0.424 331 A N 3.155 126.234 122.820 0.430 0.000 2.374 331 A HA 1.016 5.335 4.320 -0.001 0.000 0.317 331 A C 0.528 178.245 177.584 0.222 0.000 1.094 331 A CA 0.131 52.386 52.037 0.365 0.000 0.765 331 A CB 1.514 20.590 19.000 0.125 0.000 1.268 331 A HN 2.243 nan 8.150 nan 0.000 0.438 332 G N -0.164 108.760 108.800 0.207 0.000 2.552 332 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.265 332 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.265 332 G C -0.104 174.879 174.900 0.139 0.000 1.234 332 G CA 0.114 45.297 45.100 0.138 0.000 0.944 332 G HN 1.234 nan 8.290 nan 0.000 0.568 333 L N 0.854 122.139 121.223 0.103 0.000 2.375 333 L HA 0.536 4.876 4.340 -0.001 0.000 0.271 333 L C 2.060 178.992 176.870 0.104 0.000 1.107 333 L CA -0.096 54.801 54.840 0.096 0.000 0.806 333 L CB 1.325 43.425 42.059 0.069 0.000 1.146 333 L HN 0.967 nan 8.230 nan 0.000 0.447 334 A N 1.730 124.614 122.820 0.106 0.000 2.066 334 A HA 0.009 4.328 4.320 -0.001 0.000 0.218 334 A C 0.885 178.519 177.584 0.084 0.000 1.157 334 A CA 1.243 53.344 52.037 0.106 0.000 0.670 334 A CB -0.203 18.862 19.000 0.108 0.000 0.804 334 A HN 0.776 nan 8.150 nan 0.000 0.453 335 S N -3.858 111.883 115.700 0.069 0.000 2.596 335 S HA 0.720 5.189 4.470 -0.001 0.000 0.270 335 S C -0.095 174.532 174.600 0.046 0.000 1.155 335 S CA -0.110 58.123 58.200 0.055 0.000 0.827 335 S CB 1.249 64.478 63.200 0.048 0.000 1.130 335 S HN 1.002 nan 8.310 nan 0.000 0.467 336 G N 0.397 109.220 108.800 0.037 0.000 3.265 336 G HA2 0.526 4.485 3.960 -0.001 0.000 0.171 336 G HA3 0.526 4.485 3.960 -0.001 0.000 0.171 336 G C -0.732 174.183 174.900 0.025 0.000 1.110 336 G CA 0.128 45.246 45.100 0.030 0.000 0.855 336 G HN 0.773 nan 8.290 nan 0.000 0.658 337 D N -0.810 119.602 120.400 0.020 0.000 2.369 337 D HA 0.179 4.819 4.640 -0.001 0.000 0.211 337 D C 0.427 176.736 176.300 0.015 0.000 1.077 337 D CA 0.113 54.123 54.000 0.017 0.000 0.842 337 D CB 0.906 41.714 40.800 0.014 0.000 0.947 337 D HN 0.468 nan 8.370 nan 0.000 0.509 338 E N -0.350 119.861 120.200 0.017 0.000 2.335 338 E HA 0.253 4.602 4.350 -0.001 0.000 0.280 338 E C -1.739 174.873 176.600 0.020 0.000 0.918 338 E CA -0.662 55.747 56.400 0.015 0.000 0.765 338 E CB 1.982 31.689 29.700 0.012 0.000 1.218 338 E HN 0.048 nan 8.360 nan 0.000 0.425 339 E N 4.599 124.810 120.200 0.018 0.000 2.222 339 E HA 0.472 4.822 4.350 -0.001 0.000 0.267 339 E C -1.119 175.491 176.600 0.016 0.000 0.884 339 E CA -0.731 55.682 56.400 0.023 0.000 0.764 339 E CB 1.336 31.052 29.700 0.026 0.000 1.169 339 E HN 0.470 nan 8.360 nan 0.000 0.413 340 I N 3.888 124.470 120.570 0.021 0.000 2.433 340 I HA 0.283 4.453 4.170 -0.001 0.000 0.292 340 I C -0.806 175.325 176.117 0.023 0.000 1.001 340 I CA -1.061 60.248 61.300 0.016 0.000 1.119 340 I CB 1.979 39.988 38.000 0.016 0.000 1.289 340 I HN 0.295 nan 8.210 nan 0.000 0.438 341 V N 6.987 126.906 119.914 0.009 0.000 2.347 341 V HA 0.397 4.517 4.120 -0.001 0.000 0.280 341 V C 0.073 176.176 176.094 0.016 0.000 1.021 341 V CA -0.656 61.648 62.300 0.007 0.000 0.847 341 V CB 1.235 33.029 31.823 -0.049 0.000 0.990 341 V HN 0.639 nan 8.190 nan 0.000 0.444 342 R N 3.744 124.273 120.500 0.048 0.000 2.207 342 R HA 0.654 4.993 4.340 -0.001 0.000 0.334 342 R C 0.600 176.938 176.300 0.063 0.000 1.013 342 R CA 0.322 56.448 56.100 0.043 0.000 0.858 342 R CB 1.414 31.739 30.300 0.042 0.000 1.094 342 R HN 1.084 nan 8.270 nan 0.000 0.457 343 G N 0.689 109.509 108.800 0.034 0.000 2.661 343 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.685 343 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.685 343 G C -0.836 174.062 174.900 -0.004 0.000 1.298 343 G CA -0.496 44.626 45.100 0.037 0.000 0.855 343 G HN 0.696 nan 8.290 nan 0.000 0.560 344 E N -0.979 119.215 120.200 -0.010 0.000 2.283 344 E HA 0.622 4.971 4.350 -0.001 0.000 0.278 344 E C 0.373 176.885 176.600 -0.147 0.000 1.027 344 E CA -0.078 56.283 56.400 -0.064 0.000 0.843 344 E CB 1.704 31.389 29.700 -0.025 0.000 1.062 344 E HN 1.746 nan 8.360 nan 0.000 0.401 345 V N 2.817 122.536 119.914 -0.325 0.000 2.339 345 V HA 0.497 4.617 4.120 -0.001 0.000 0.261 345 V C 0.231 176.205 176.094 -0.200 0.000 1.058 345 V CA 0.079 62.011 62.300 -0.614 0.000 0.897 345 V CB 0.240 31.556 31.823 -0.844 0.000 1.052 345 V HN 0.714 nan 8.190 nan 0.000 0.480 346 S N 4.070 119.755 115.700 -0.025 0.000 2.540 346 S HA 0.547 5.016 4.470 -0.001 0.000 0.275 346 S C 0.514 175.357 174.600 0.405 0.000 1.123 346 S CA -0.722 57.587 58.200 0.182 0.000 0.907 346 S CB 1.819 65.077 63.200 0.098 0.000 1.081 346 S HN 0.532 nan 8.310 nan 0.000 0.476 347 L N 1.718 123.169 121.223 0.380 0.000 2.362 347 L HA 0.084 4.423 4.340 -0.001 0.000 0.219 347 L C -0.070 176.937 176.870 0.229 0.000 1.134 347 L CA 0.797 55.833 54.840 0.327 0.000 0.807 347 L CB -0.298 41.867 42.059 0.178 0.000 0.927 347 L HN 0.599 nan 8.230 nan 0.000 0.447 348 D N 0.894 121.397 120.400 0.171 0.000 2.336 348 D HA 0.369 5.009 4.640 -0.001 0.000 0.249 348 D C 0.588 176.960 176.300 0.120 0.000 1.213 348 D CA 0.421 54.494 54.000 0.122 0.000 0.870 348 D CB 0.837 41.688 40.800 0.085 0.000 1.076 348 D HN 0.183 nan 8.370 nan 0.000 0.483 349 A N 3.756 126.643 122.820 0.112 0.000 2.312 349 A HA -0.137 4.183 4.320 -0.001 0.000 0.286 349 A C -1.906 175.739 177.584 0.103 0.000 1.425 349 A CA -0.597 51.494 52.037 0.089 0.000 0.748 349 A CB -1.501 17.533 19.000 0.057 0.000 1.126 349 A HN 0.372 nan 8.150 nan 0.000 0.368 350 P HA 0.271 nan 4.420 nan 0.000 0.261 350 P C -0.233 177.091 177.300 0.040 0.000 1.183 350 P CA 0.805 64.010 63.100 0.175 0.000 0.761 350 P CB 0.508 32.402 31.700 0.323 0.000 0.785 351 K N 4.188 124.613 120.400 0.042 0.000 2.610 351 K HA 0.418 4.737 4.320 -0.001 0.000 0.274 351 K C -1.575 175.054 176.600 0.049 0.000 1.049 351 K CA -0.611 55.642 56.287 -0.056 0.000 0.945 351 K CB 0.742 33.230 32.500 -0.021 0.000 1.313 351 K HN 0.408 nan 8.250 nan 0.000 0.463 352 F N -1.272 118.592 119.950 -0.143 0.000 2.773 352 F HA 0.621 5.148 4.527 -0.001 0.000 0.314 352 F C -1.504 174.239 175.800 -0.096 0.000 1.160 352 F CA -0.824 57.098 58.000 -0.130 0.000 0.920 352 F CB 1.717 40.604 39.000 -0.187 0.000 1.323 352 F HN 0.102 nan 8.300 nan 0.000 0.457 353 T N 2.326 116.981 114.554 0.168 0.000 2.893 353 T HA 0.717 5.067 4.350 -0.001 0.000 0.293 353 T C -1.080 173.732 174.700 0.187 0.000 1.027 353 T CA -0.631 61.526 62.100 0.094 0.000 0.988 353 T CB 1.734 70.633 68.868 0.052 0.000 1.043 353 T HN 0.654 nan 8.240 nan 0.000 0.461 354 L N 3.248 124.568 121.223 0.162 0.000 2.346 354 L HA 0.708 5.047 4.340 -0.001 0.000 0.274 354 L C -0.829 176.097 176.870 0.094 0.000 1.007 354 L CA -1.046 53.876 54.840 0.136 0.000 0.818 354 L CB 1.730 43.884 42.059 0.158 0.000 1.284 354 L HN 0.507 nan 8.230 nan 0.000 0.424 355 I N 1.974 122.585 120.570 0.068 0.000 2.447 355 I HA 0.305 4.475 4.170 -0.001 0.000 0.287 355 I C -0.667 175.477 176.117 0.045 0.000 1.023 355 I CA -0.670 60.660 61.300 0.051 0.000 1.083 355 I CB 2.058 40.078 38.000 0.033 0.000 1.245 355 I HN 0.480 nan 8.210 nan 0.000 0.434 356 E N 6.942 127.170 120.200 0.047 0.000 2.156 356 E HA 0.625 4.975 4.350 -0.001 0.000 0.279 356 E C -0.956 175.662 176.600 0.031 0.000 0.965 356 E CA -0.665 55.761 56.400 0.042 0.000 0.789 356 E CB 2.329 32.060 29.700 0.053 0.000 1.098 356 E HN 0.341 nan 8.360 nan 0.000 0.397 357 L N 1.911 123.149 121.223 0.025 0.000 2.341 357 L HA 0.415 4.754 4.340 -0.001 0.000 0.267 357 L C -0.274 176.607 176.870 0.018 0.000 1.009 357 L CA -0.879 53.972 54.840 0.018 0.000 0.819 357 L CB 1.559 43.626 42.059 0.013 0.000 1.323 357 L HN 0.295 nan 8.230 nan 0.000 0.425 358 Q N 1.771 121.580 119.800 0.015 0.000 2.290 358 Q HA 0.385 4.724 4.340 -0.001 0.000 0.269 358 Q C -1.037 174.969 176.000 0.010 0.000 1.016 358 Q CA -0.560 55.251 55.803 0.014 0.000 0.754 358 Q CB 1.132 29.880 28.738 0.016 0.000 1.247 358 Q HN 0.396 nan 8.270 nan 0.000 0.451 359 K N 3.530 123.936 120.400 0.009 0.000 3.156 359 K HA -0.293 4.026 4.320 -0.001 0.000 0.266 359 K C 0.586 177.189 176.600 0.005 0.000 0.966 359 K CA 0.767 57.058 56.287 0.007 0.000 0.719 359 K CB -1.924 30.580 32.500 0.006 0.000 1.333 359 K HN 1.197 nan 8.250 nan 0.000 0.468 360 G N 0.200 109.003 108.800 0.005 0.000 2.225 360 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.254 360 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.254 360 G C 0.095 174.997 174.900 0.002 0.000 0.988 360 G CA 0.564 45.666 45.100 0.003 0.000 0.625 360 G HN 0.530 nan 8.290 nan 0.000 0.527 361 R N 0.666 121.168 120.500 0.003 0.000 2.312 361 R HA 0.641 4.980 4.340 -0.001 0.000 0.311 361 R C 0.498 176.800 176.300 0.003 0.000 1.004 361 R CA -0.930 55.170 56.100 0.001 0.000 0.902 361 R CB 0.333 30.633 30.300 0.001 0.000 1.073 361 R HN 0.223 nan 8.270 nan 0.000 0.457 362 I N 5.928 126.498 120.570 -0.001 0.000 2.598 362 I HA -0.052 4.117 4.170 -0.001 0.000 0.284 362 I C 1.215 177.334 176.117 0.004 0.000 1.140 362 I CA 0.006 61.307 61.300 0.001 0.000 1.420 362 I CB 1.238 39.232 38.000 -0.010 0.000 1.387 362 I HN 0.632 nan 8.210 nan 0.000 0.553 363 V N 2.510 122.434 119.914 0.015 0.000 3.556 363 V HA 0.609 4.728 4.120 -0.001 0.000 0.287 363 V C 0.540 176.657 176.094 0.039 0.000 1.422 363 V CA 0.278 62.593 62.300 0.023 0.000 1.038 363 V CB 0.169 32.009 31.823 0.027 0.000 0.850 363 V HN 0.829 nan 8.190 nan 0.000 0.437 364 G N -0.788 108.037 108.800 0.042 0.000 2.547 364 G HA2 0.814 4.773 3.960 -0.001 0.000 0.291 364 G HA3 0.814 4.773 3.960 -0.001 0.000 0.291 364 G C -1.488 173.452 174.900 0.067 0.000 1.471 364 G CA -0.021 45.118 45.100 0.066 0.000 0.798 364 G HN 1.112 nan 8.290 nan 0.000 0.504 365 A N -0.234 122.646 122.820 0.101 0.000 2.594 365 A HA 0.939 5.258 4.320 -0.001 0.000 0.295 365 A C -0.616 177.087 177.584 0.198 0.000 1.071 365 A CA -0.526 51.584 52.037 0.121 0.000 0.685 365 A CB 1.941 20.987 19.000 0.077 0.000 1.285 365 A HN 1.145 nan 8.150 nan 0.000 0.405 366 T N 0.623 115.270 114.554 0.156 0.000 2.886 366 T HA 0.569 4.918 4.350 -0.001 0.000 0.292 366 T C -1.015 173.694 174.700 0.015 0.000 1.012 366 T CA -0.212 61.943 62.100 0.091 0.000 0.982 366 T CB 1.000 69.912 68.868 0.073 0.000 1.018 366 T HN 0.809 nan 8.240 nan 0.000 0.451 367 C N 2.848 122.072 119.300 -0.127 0.000 2.441 367 C HA 0.727 5.187 4.460 -0.001 0.000 0.318 367 C C -0.089 174.666 174.990 -0.392 0.000 1.222 367 C CA -0.775 58.108 59.018 -0.225 0.000 1.474 367 C CB 0.870 28.529 27.740 -0.135 0.000 2.125 367 C HN 0.703 nan 8.230 nan 0.000 0.479 368 V N 4.839 124.400 119.914 -0.589 0.000 2.334 368 V HA 0.390 4.509 4.120 -0.001 0.000 0.281 368 V C -0.136 175.701 176.094 -0.429 0.000 1.016 368 V CA -0.269 61.659 62.300 -0.620 0.000 0.832 368 V CB 1.048 32.196 31.823 -1.125 0.000 0.999 368 V HN 0.988 nan 8.190 nan 0.000 0.439 369 N N 3.914 122.452 118.700 -0.269 0.000 2.740 369 N HA -0.189 4.551 4.740 -0.001 0.000 0.248 369 N C 0.018 175.438 175.510 -0.151 0.000 1.062 369 N CA 0.827 53.772 53.050 -0.175 0.000 0.704 369 N CB -0.933 37.474 38.487 -0.134 0.000 0.968 369 N HN 0.778 nan 8.380 nan 0.000 0.547 370 N N -1.176 117.428 118.700 -0.160 0.000 2.620 370 N HA 0.392 5.132 4.740 -0.001 0.000 0.277 370 N C 0.747 176.208 175.510 -0.081 0.000 1.726 370 N CA 0.381 53.364 53.050 -0.111 0.000 0.840 370 N CB 0.266 38.679 38.487 -0.123 0.000 1.379 370 N HN 0.237 nan 8.380 nan 0.000 0.506 371 A N 0.288 123.058 122.820 -0.084 0.000 1.978 371 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 371 A C 2.138 179.719 177.584 -0.005 0.000 1.170 371 A CA 1.367 53.368 52.037 -0.061 0.000 0.636 371 A CB -0.257 18.693 19.000 -0.084 0.000 0.810 371 A HN 0.472 nan 8.150 nan 0.000 0.448 372 R N -0.400 120.087 120.500 -0.021 0.000 2.105 372 R HA -0.172 4.167 4.340 -0.001 0.000 0.239 372 R C 0.943 177.240 176.300 -0.006 0.000 1.135 372 R CA 1.873 57.963 56.100 -0.017 0.000 0.967 372 R CB -0.248 30.038 30.300 -0.023 0.000 0.861 372 R HN 0.390 nan 8.270 nan 0.000 0.442 373 D N -0.613 119.793 120.400 0.010 0.000 2.289 373 D HA -0.089 4.551 4.640 -0.001 0.000 0.207 373 D C 1.250 177.579 176.300 0.048 0.000 0.966 373 D CA 0.503 54.513 54.000 0.017 0.000 0.868 373 D CB -0.083 40.730 40.800 0.021 0.000 0.943 373 D HN 0.166 nan 8.370 nan 0.000 0.514 374 F N 1.791 121.674 119.950 -0.112 0.000 2.113 374 F HA -0.052 4.475 4.527 -0.001 0.000 0.297 374 F C 2.183 177.886 175.800 -0.162 0.000 1.103 374 F CA 1.160 59.078 58.000 -0.137 0.000 1.248 374 F CB -0.387 38.516 39.000 -0.160 0.000 0.999 374 F HN -0.060 nan 8.300 nan 0.000 0.475 375 A N 0.591 123.313 122.820 -0.164 0.000 1.877 375 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 375 A C -0.132 177.315 177.584 -0.228 0.000 1.186 375 A CA 1.791 53.673 52.037 -0.257 0.000 0.620 375 A CB -2.175 16.734 19.000 -0.152 0.000 0.822 375 A HN 0.334 nan 8.150 nan 0.000 0.443 376 P HA -0.132 nan 4.420 nan 0.000 0.216 376 P C 1.431 178.646 177.300 -0.141 0.000 1.150 376 P CA 0.897 63.927 63.100 -0.117 0.000 0.837 376 P CB -0.131 31.525 31.700 -0.074 0.000 0.786 377 L N -1.263 119.858 121.223 -0.171 0.000 2.109 377 L HA -0.085 4.254 4.340 -0.001 0.000 0.207 377 L C 2.663 179.387 176.870 -0.243 0.000 1.086 377 L CA 1.274 56.013 54.840 -0.168 0.000 0.760 377 L CB -0.509 41.476 42.059 -0.123 0.000 0.910 377 L HN -0.127 nan 8.230 nan 0.000 0.437 378 R N -0.300 119.955 120.500 -0.408 0.000 2.120 378 R HA -0.189 4.151 4.340 -0.001 0.000 0.234 378 R C 2.373 178.533 176.300 -0.234 0.000 1.123 378 R CA 1.189 57.046 56.100 -0.405 0.000 0.975 378 R CB -0.229 29.695 30.300 -0.627 0.000 0.866 378 R HN 0.166 nan 8.270 nan 0.000 0.446 379 R N 1.186 121.569 120.500 -0.196 0.000 2.073 379 R HA -0.033 4.307 4.340 -0.001 0.000 0.229 379 R C 2.059 178.304 176.300 -0.093 0.000 1.120 379 R CA 1.207 57.233 56.100 -0.125 0.000 0.967 379 R CB -0.525 29.711 30.300 -0.106 0.000 0.862 379 R HN 0.137 nan 8.270 nan 0.000 0.436 380 L N 0.258 121.425 121.223 -0.092 0.000 2.079 380 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 380 L C 2.231 179.066 176.870 -0.059 0.000 1.081 380 L CA 0.891 55.692 54.840 -0.065 0.000 0.752 380 L CB -0.624 41.401 42.059 -0.058 0.000 0.896 380 L HN 0.249 nan 8.230 nan 0.000 0.433 381 L N 0.240 121.417 121.223 -0.076 0.000 2.017 381 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 381 L C 2.655 179.497 176.870 -0.047 0.000 1.073 381 L CA 2.027 56.833 54.840 -0.057 0.000 0.745 381 L CB -0.810 41.206 42.059 -0.072 0.000 0.894 381 L HN 0.147 nan 8.230 nan 0.000 0.432 382 A N -0.718 122.066 122.820 -0.060 0.000 1.940 382 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 382 A C 2.109 179.671 177.584 -0.037 0.000 1.176 382 A CA 2.309 54.318 52.037 -0.047 0.000 0.631 382 A CB -1.233 17.734 19.000 -0.054 0.000 0.814 382 A HN 0.595 nan 8.150 nan 0.000 0.446 383 V N -3.613 116.279 119.914 -0.036 0.000 3.649 383 V HA 0.506 4.626 4.120 -0.001 0.000 0.275 383 V C 1.196 177.277 176.094 -0.022 0.000 1.281 383 V CA 0.512 62.795 62.300 -0.027 0.000 1.143 383 V CB -1.076 30.731 31.823 -0.027 0.000 0.892 383 V HN 1.564 nan 8.190 nan 0.000 0.441 384 G N 0.912 109.698 108.800 -0.023 0.000 2.338 384 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.296 384 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.296 384 G C 0.377 175.268 174.900 -0.015 0.000 1.040 384 G CA 0.397 45.487 45.100 -0.016 0.000 1.004 384 G HN 1.718 nan 8.290 nan 0.000 0.509 385 A N -0.278 122.530 122.820 -0.019 0.000 2.507 385 A HA 0.554 4.874 4.320 -0.001 0.000 0.235 385 A C 0.911 178.488 177.584 -0.012 0.000 1.070 385 A CA 0.702 52.729 52.037 -0.017 0.000 0.768 385 A CB 0.350 19.337 19.000 -0.023 0.000 1.011 385 A HN 0.561 nan 8.150 nan 0.000 0.502 386 K N 1.967 122.361 120.400 -0.010 0.000 2.877 386 K HA 0.291 4.610 4.320 -0.001 0.000 0.176 386 K C -2.598 173.998 176.600 -0.006 0.000 1.075 386 K CA -1.150 55.133 56.287 -0.006 0.000 0.939 386 K CB 0.642 33.139 32.500 -0.004 0.000 1.237 386 K HN 0.552 nan 8.250 nan 0.000 0.607 387 P HA 0.020 nan 4.420 nan 0.000 0.274 387 P C -0.646 176.651 177.300 -0.005 0.000 1.256 387 P CA -0.539 62.556 63.100 -0.008 0.000 0.795 387 P CB 0.554 32.248 31.700 -0.010 0.000 1.038 388 D N -0.804 119.594 120.400 -0.005 0.000 2.382 388 D HA 0.209 4.848 4.640 -0.001 0.000 0.259 388 D C 1.543 177.842 176.300 -0.002 0.000 1.224 388 D CA 0.083 54.081 54.000 -0.003 0.000 0.894 388 D CB 0.564 41.362 40.800 -0.003 0.000 1.127 388 D HN 0.292 nan 8.370 nan 0.000 0.487 389 R N 3.568 124.068 120.500 -0.001 0.000 2.096 389 R HA -0.031 4.308 4.340 -0.001 0.000 0.235 389 R C 2.183 178.483 176.300 0.001 0.000 1.127 389 R CA 1.830 57.930 56.100 0.001 0.000 0.968 389 R CB -1.434 28.867 30.300 0.002 0.000 0.861 389 R HN 0.650 nan 8.270 nan 0.000 0.440 390 A N 0.817 123.637 122.820 -0.000 0.000 1.902 390 A HA 0.201 4.520 4.320 -0.001 0.000 0.217 390 A C 2.814 180.397 177.584 -0.001 0.000 1.181 390 A CA 1.969 54.006 52.037 -0.001 0.000 0.623 390 A CB -0.814 18.185 19.000 -0.001 0.000 0.818 390 A HN 0.939 nan 8.150 nan 0.000 0.443 391 A N -0.387 122.432 122.820 -0.002 0.000 1.898 391 A HA 0.016 4.335 4.320 -0.001 0.000 0.216 391 A C 2.134 179.717 177.584 -0.001 0.000 1.181 391 A CA 1.355 53.391 52.037 -0.002 0.000 0.620 391 A CB -0.560 18.437 19.000 -0.004 0.000 0.819 391 A HN 0.464 nan 8.150 nan 0.000 0.442 392 L N -0.934 120.289 121.223 -0.001 0.000 2.131 392 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 392 L C 3.006 179.879 176.870 0.005 0.000 1.092 392 L CA 1.002 55.843 54.840 0.002 0.000 0.759 392 L CB -0.442 41.619 42.059 0.003 0.000 0.903 392 L HN 0.481 nan 8.230 nan 0.000 0.435 393 A N -1.056 121.766 122.820 0.004 0.000 1.843 393 A HA -0.133 4.186 4.320 -0.001 0.000 0.213 393 A C 0.937 178.523 177.584 0.003 0.000 1.202 393 A CA 0.248 52.287 52.037 0.004 0.000 0.607 393 A CB -0.419 18.582 19.000 0.001 0.000 0.847 393 A HN 0.312 nan 8.150 nan 0.000 0.445 394 D N 0.693 121.093 120.400 0.001 0.000 2.772 394 D HA -0.048 4.591 4.640 -0.001 0.000 0.227 394 D C -1.379 174.922 176.300 0.001 0.000 1.114 394 D CA -0.614 53.386 54.000 0.000 0.000 0.832 394 D CB 0.848 41.648 40.800 -0.001 0.000 1.154 394 D HN 0.173 nan 8.370 nan 0.000 0.514 395 P HA -0.059 nan 4.420 nan 0.000 0.225 395 P C 0.950 178.250 177.300 0.000 0.000 1.156 395 P CA 0.721 63.823 63.100 0.002 0.000 0.787 395 P CB 0.133 31.834 31.700 0.003 0.000 0.802 396 A N 0.069 122.889 122.820 -0.001 0.000 1.933 396 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 396 A C 1.271 178.853 177.584 -0.003 0.000 1.175 396 A CA 1.168 53.203 52.037 -0.002 0.000 0.628 396 A CB -1.843 17.156 19.000 -0.002 0.000 0.814 396 A HN 0.199 nan 8.150 nan 0.000 0.444 397 T N 2.378 116.930 114.554 -0.003 0.000 2.908 397 T HA 0.246 4.595 4.350 -0.001 0.000 0.301 397 T C -0.051 174.646 174.700 -0.006 0.000 1.019 397 T CA 0.305 62.402 62.100 -0.005 0.000 1.152 397 T CB 0.264 69.129 68.868 -0.004 0.000 0.966 397 T HN 0.570 nan 8.240 nan 0.000 0.540 398 D N 3.481 123.876 120.400 -0.008 0.000 2.168 398 D HA 0.170 4.809 4.640 -0.001 0.000 0.246 398 D C 0.713 177.005 176.300 -0.014 0.000 1.050 398 D CA -0.707 53.286 54.000 -0.011 0.000 0.857 398 D CB 1.305 42.098 40.800 -0.012 0.000 1.169 398 D HN 0.382 nan 8.370 nan 0.000 0.453 399 L N 1.841 123.054 121.223 -0.017 0.000 2.209 399 L HA -0.001 4.339 4.340 -0.001 0.000 0.207 399 L C 2.675 179.528 176.870 -0.029 0.000 1.094 399 L CA 0.129 54.956 54.840 -0.022 0.000 0.790 399 L CB -0.324 41.721 42.059 -0.023 0.000 0.932 399 L HN 0.392 nan 8.230 nan 0.000 0.447 400 R N 1.506 121.988 120.500 -0.029 0.000 2.083 400 R HA -0.203 4.136 4.340 -0.001 0.000 0.237 400 R C 2.562 178.845 176.300 -0.029 0.000 1.137 400 R CA 2.393 58.473 56.100 -0.033 0.000 0.951 400 R CB -0.469 29.814 30.300 -0.030 0.000 0.851 400 R HN 0.211 nan 8.270 nan 0.000 0.434 401 K N 0.125 120.511 120.400 -0.023 0.000 2.097 401 K HA -0.043 4.276 4.320 -0.001 0.000 0.205 401 K C 2.040 178.628 176.600 -0.020 0.000 1.050 401 K CA 1.491 57.766 56.287 -0.020 0.000 0.938 401 K CB -0.945 31.545 32.500 -0.016 0.000 0.718 401 K HN 0.184 nan 8.250 nan 0.000 0.442 402 L N 0.537 121.748 121.223 -0.021 0.000 1.989 402 L HA -0.080 4.259 4.340 -0.001 0.000 0.211 402 L C 2.934 179.788 176.870 -0.026 0.000 1.071 402 L CA 2.206 57.033 54.840 -0.021 0.000 0.749 402 L CB -0.718 41.328 42.059 -0.021 0.000 0.890 402 L HN 0.462 nan 8.230 nan 0.000 0.431 403 A N -1.053 121.747 122.820 -0.033 0.000 1.877 403 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 403 A C 2.405 179.969 177.584 -0.034 0.000 1.186 403 A CA 1.869 53.882 52.037 -0.040 0.000 0.620 403 A CB -1.097 17.871 19.000 -0.054 0.000 0.822 403 A HN 0.470 nan 8.150 nan 0.000 0.443 404 A N -0.462 122.340 122.820 -0.030 0.000 2.019 404 A HA 0.223 4.542 4.320 -0.001 0.000 0.219 404 A C 2.355 179.927 177.584 -0.020 0.000 1.164 404 A CA 1.816 53.838 52.037 -0.025 0.000 0.644 404 A CB -0.730 18.256 19.000 -0.023 0.000 0.805 404 A HN 1.026 nan 8.150 nan 0.000 0.449 405 A N -0.639 122.170 122.820 -0.019 0.000 2.016 405 A HA 0.329 4.649 4.320 -0.001 0.000 0.217 405 A C 1.305 178.880 177.584 -0.015 0.000 1.162 405 A CA 0.755 52.782 52.037 -0.016 0.000 0.662 405 A CB -0.510 18.481 19.000 -0.014 0.000 0.812 405 A HN 0.265 nan 8.150 nan 0.000 0.450 406 V N 0.000 119.903 119.914 -0.019 0.000 2.409 406 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 406 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 406 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 406 V HN 0.000 nan 8.190 nan 0.000 0.556