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 2cb0_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTLTEIKQTP KGIIKADESF NQVKDKIRLP RRILYLGCGS SHFLAKLLAX DATA SEQUENCE VTNXHGGTGV ALPCSEFLYS KEAYPIGKPE LVVGISRSGE TTEVLLALEK DATA SEQUENCE INTPKLGISA YESSLTRACD YSLVVPTIEE SVVXTHSFTA FYFAYLQLLR DATA SEQUENCE HSYGLPLLEA TEVAKATEKA LEYENYIKEI VEDFDFQNVI FLGSGLLYPV DATA SEQUENCE ALEASLKXKE XAIFWSEAYP TFEVRHGFKA IADENTLVVL XAQELFEWHK DATA SEQUENCE KLVNEFKGQR ARVLLISNSQ QEFGQDYSIE VPRLSKDATP IPYLPVVQLL DATA SEQUENCE SYYKAVARGL NPDNPRFLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.560 176.600 -0.066 0.000 0.988 2 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 2 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 3 T N 2.800 117.334 114.554 -0.034 0.000 2.699 3 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 3 T C 1.657 176.205 174.700 -0.253 0.000 1.036 3 T CA 1.782 63.846 62.100 -0.059 0.000 1.147 3 T CB -0.171 68.750 68.868 0.089 0.000 0.862 3 T HN 0.057 nan 8.240 nan 0.000 0.446 4 L N 0.867 121.804 121.223 -0.477 0.000 2.072 4 L HA -0.010 4.329 4.340 -0.001 0.000 0.205 4 L C 2.526 179.173 176.870 -0.372 0.000 1.079 4 L CA 1.833 56.239 54.840 -0.723 0.000 0.752 4 L CB -1.265 40.197 42.059 -0.995 0.000 0.906 4 L HN 0.163 nan 8.230 nan 0.000 0.436 5 T N -0.443 113.959 114.554 -0.253 0.000 2.720 5 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 5 T C 1.719 176.277 174.700 -0.238 0.000 1.037 5 T CA 1.913 63.900 62.100 -0.189 0.000 1.144 5 T CB -0.194 68.598 68.868 -0.125 0.000 0.864 5 T HN 0.450 nan 8.240 nan 0.000 0.444 6 E N 0.327 120.371 120.200 -0.261 0.000 2.072 6 E HA 0.004 4.354 4.350 -0.001 0.000 0.190 6 E C 2.182 178.510 176.600 -0.453 0.000 0.982 6 E CA 0.689 56.842 56.400 -0.412 0.000 0.803 6 E CB -0.219 29.352 29.700 -0.216 0.000 0.755 6 E HN 0.459 nan 8.360 nan 0.000 0.453 7 I N 1.309 121.724 120.570 -0.259 0.000 2.208 7 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 7 I C 2.012 178.033 176.117 -0.159 0.000 1.097 7 I CA 1.327 62.524 61.300 -0.172 0.000 1.363 7 I CB -0.185 37.714 38.000 -0.168 0.000 1.051 7 I HN 0.000 nan 8.210 nan 0.000 0.413 8 K N 0.370 120.659 120.400 -0.185 0.000 2.504 8 K HA -0.105 4.215 4.320 -0.001 0.000 0.195 8 K C 1.657 178.182 176.600 -0.125 0.000 1.036 8 K CA 0.589 56.800 56.287 -0.127 0.000 0.984 8 K CB -0.040 32.390 32.500 -0.116 0.000 0.788 8 K HN 0.456 nan 8.250 nan 0.000 0.488 9 Q N -0.150 119.519 119.800 -0.218 0.000 2.403 9 Q HA 0.004 4.343 4.340 -0.001 0.000 0.203 9 Q C 1.265 177.262 176.000 -0.004 0.000 0.932 9 Q CA 0.439 56.137 55.803 -0.175 0.000 0.945 9 Q CB 0.270 28.784 28.738 -0.373 0.000 1.045 9 Q HN 0.207 nan 8.270 nan 0.000 0.511 10 T N 1.689 116.246 114.554 0.005 0.000 2.653 10 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 10 T C -1.015 173.721 174.700 0.061 0.000 1.035 10 T CA 1.473 63.632 62.100 0.098 0.000 1.154 10 T CB -1.084 67.823 68.868 0.064 0.000 0.862 10 T HN 0.280 nan 8.240 nan 0.000 0.441 11 P HA -0.035 nan 4.420 nan 0.000 0.217 11 P C 1.510 178.805 177.300 -0.007 0.000 1.150 11 P CA 1.080 64.171 63.100 -0.014 0.000 0.832 11 P CB 0.001 31.691 31.700 -0.018 0.000 0.787 12 K N -0.655 119.759 120.400 0.023 0.000 2.155 12 K HA 0.054 4.374 4.320 -0.001 0.000 0.203 12 K C 2.313 178.951 176.600 0.063 0.000 1.052 12 K CA 1.430 57.739 56.287 0.036 0.000 0.948 12 K CB -1.465 31.059 32.500 0.040 0.000 0.728 12 K HN 0.170 nan 8.250 nan 0.000 0.448 13 G N 2.024 110.894 108.800 0.118 0.000 2.442 13 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.219 13 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.219 13 G C 1.511 176.441 174.900 0.051 0.000 1.141 13 G CA 0.400 45.562 45.100 0.104 0.000 0.763 13 G HN 0.123 nan 8.290 nan 0.000 0.554 14 I N 1.340 121.904 120.570 -0.011 0.000 2.226 14 I HA -0.097 4.073 4.170 -0.001 0.000 0.245 14 I C 2.720 178.791 176.117 -0.077 0.000 1.100 14 I CA 0.780 61.992 61.300 -0.147 0.000 1.374 14 I CB -0.816 36.967 38.000 -0.363 0.000 1.057 14 I HN 0.100 nan 8.210 nan 0.000 0.413 15 I N 1.106 121.657 120.570 -0.033 0.000 2.226 15 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 15 I C 2.435 178.597 176.117 0.075 0.000 1.100 15 I CA 1.371 62.684 61.300 0.022 0.000 1.374 15 I CB -1.193 36.815 38.000 0.013 0.000 1.057 15 I HN 0.270 nan 8.210 nan 0.000 0.413 16 K N 0.915 121.357 120.400 0.071 0.000 2.057 16 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 16 K C 2.269 178.939 176.600 0.115 0.000 1.049 16 K CA 1.523 57.857 56.287 0.077 0.000 0.931 16 K CB -0.217 32.319 32.500 0.061 0.000 0.714 16 K HN 0.284 nan 8.250 nan 0.000 0.440 17 A N 1.732 124.650 122.820 0.163 0.000 1.892 17 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 17 A C 1.866 179.629 177.584 0.300 0.000 1.188 17 A CA 2.248 54.434 52.037 0.248 0.000 0.631 17 A CB -0.713 18.509 19.000 0.371 0.000 0.822 17 A HN 0.328 nan 8.150 nan 0.000 0.447 18 D N -0.711 119.913 120.400 0.374 0.000 2.144 18 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 18 D C 1.950 178.407 176.300 0.261 0.000 0.984 18 D CA 1.603 55.834 54.000 0.386 0.000 0.834 18 D CB -0.136 40.900 40.800 0.392 0.000 0.955 18 D HN 0.653 nan 8.370 nan 0.000 0.465 19 E N -0.436 119.856 120.200 0.153 0.000 2.077 19 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 19 E C 2.220 178.834 176.600 0.023 0.000 0.989 19 E CA 1.149 57.589 56.400 0.066 0.000 0.800 19 E CB -0.002 29.725 29.700 0.046 0.000 0.746 19 E HN 0.154 nan 8.360 nan 0.000 0.452 20 S N 0.913 116.646 115.700 0.054 0.000 2.356 20 S HA -0.174 4.296 4.470 -0.001 0.000 0.223 20 S C 1.686 176.285 174.600 -0.003 0.000 1.032 20 S CA 1.131 59.342 58.200 0.018 0.000 1.005 20 S CB -0.423 62.798 63.200 0.035 0.000 0.867 20 S HN 0.324 nan 8.310 nan 0.000 0.449 21 F N 3.625 123.528 119.950 -0.078 0.000 2.065 21 F HA -0.212 4.315 4.527 -0.001 0.000 0.298 21 F C 1.968 177.673 175.800 -0.159 0.000 1.112 21 F CA 1.645 59.558 58.000 -0.144 0.000 1.212 21 F CB -0.897 37.995 39.000 -0.180 0.000 0.975 21 F HN 0.125 nan 8.300 nan 0.000 0.476 22 N N 0.447 118.770 118.700 -0.629 0.000 2.149 22 N HA -0.212 4.528 4.740 -0.001 0.000 0.188 22 N C 1.837 177.047 175.510 -0.500 0.000 1.019 22 N CA 1.704 54.297 53.050 -0.762 0.000 0.857 22 N CB -0.410 37.876 38.487 -0.335 0.000 0.997 22 N HN 0.594 nan 8.380 nan 0.000 0.426 23 Q N 0.091 119.713 119.800 -0.297 0.000 2.170 23 Q HA -0.081 4.258 4.340 -0.001 0.000 0.203 23 Q C 1.949 177.820 176.000 -0.215 0.000 0.976 23 Q CA 1.275 56.958 55.803 -0.200 0.000 0.858 23 Q CB 0.192 28.861 28.738 -0.116 0.000 0.907 23 Q HN 0.373 nan 8.270 nan 0.000 0.433 24 V N -2.215 117.542 119.914 -0.261 0.000 3.643 24 V HA 0.054 4.173 4.120 -0.001 0.000 0.280 24 V C 1.752 177.683 176.094 -0.271 0.000 1.351 24 V CA 0.487 62.666 62.300 -0.202 0.000 1.073 24 V CB -0.178 31.572 31.823 -0.122 0.000 0.863 24 V HN 0.240 nan 8.190 nan 0.000 0.436 25 K N 0.615 120.720 120.400 -0.492 0.000 2.209 25 K HA -0.148 4.172 4.320 -0.001 0.000 0.204 25 K C 1.173 177.579 176.600 -0.323 0.000 1.048 25 K CA 2.072 57.999 56.287 -0.599 0.000 0.940 25 K CB -0.338 31.384 32.500 -1.297 0.000 0.729 25 K HN 0.426 nan 8.250 nan 0.000 0.451 26 D N 0.771 121.034 120.400 -0.228 0.000 2.360 26 D HA 0.040 4.680 4.640 -0.001 0.000 0.210 26 D C 1.062 177.331 176.300 -0.052 0.000 1.047 26 D CA 0.466 54.423 54.000 -0.071 0.000 0.854 26 D CB 0.472 41.236 40.800 -0.060 0.000 0.936 26 D HN 0.357 nan 8.370 nan 0.000 0.514 27 K N 0.005 120.358 120.400 -0.077 0.000 2.262 27 K HA 0.206 4.525 4.320 -0.001 0.000 0.200 27 K C 0.691 177.248 176.600 -0.072 0.000 1.049 27 K CA 0.565 56.835 56.287 -0.028 0.000 0.979 27 K CB 1.255 33.752 32.500 -0.005 0.000 0.773 27 K HN 0.042 nan 8.250 nan 0.000 0.474 28 I N 1.464 121.935 120.570 -0.166 0.000 2.439 28 I HA 0.245 4.415 4.170 -0.001 0.000 0.285 28 I C -0.713 175.262 176.117 -0.236 0.000 1.021 28 I CA -0.757 60.326 61.300 -0.361 0.000 1.091 28 I CB 1.897 39.700 38.000 -0.327 0.000 1.242 28 I HN -0.076 nan 8.210 nan 0.000 0.439 29 R N 7.490 127.839 120.500 -0.251 0.000 2.272 29 R HA 0.511 4.851 4.340 -0.001 0.000 0.323 29 R C -1.031 175.197 176.300 -0.121 0.000 1.002 29 R CA -0.641 55.387 56.100 -0.120 0.000 0.900 29 R CB 0.709 30.973 30.300 -0.059 0.000 1.151 29 R HN 0.638 nan 8.270 nan 0.000 0.507 30 L N 7.045 128.205 121.223 -0.105 0.000 2.513 30 L HA 0.191 4.531 4.340 -0.001 0.000 0.272 30 L C -1.611 175.331 176.870 0.120 0.000 1.187 30 L CA -1.308 53.503 54.840 -0.049 0.000 0.895 30 L CB 0.244 42.210 42.059 -0.155 0.000 1.147 30 L HN 0.486 nan 8.230 nan 0.000 0.483 31 P HA 0.273 nan 4.420 nan 0.000 0.297 31 P C 0.006 177.440 177.300 0.224 0.000 1.307 31 P CA -0.577 62.604 63.100 0.135 0.000 0.773 31 P CB 1.027 32.765 31.700 0.063 0.000 1.265 32 R N -0.983 119.582 120.500 0.109 0.000 2.093 32 R HA 0.083 4.423 4.340 -0.001 0.000 0.224 32 R C 0.847 177.226 176.300 0.132 0.000 1.101 32 R CA 0.847 57.000 56.100 0.088 0.000 0.979 32 R CB -0.042 30.236 30.300 -0.037 0.000 0.877 32 R HN 0.394 nan 8.270 nan 0.000 0.441 33 R N 1.288 121.842 120.500 0.090 0.000 2.215 33 R HA 0.405 4.744 4.340 -0.001 0.000 0.336 33 R C -0.720 175.609 176.300 0.048 0.000 0.996 33 R CA -0.101 56.045 56.100 0.078 0.000 0.847 33 R CB 1.152 31.483 30.300 0.053 0.000 1.127 33 R HN 0.038 nan 8.270 nan 0.000 0.465 34 I N 4.012 124.608 120.570 0.044 0.000 2.533 34 I HA 0.261 4.430 4.170 -0.001 0.000 0.290 34 I C -0.923 175.065 176.117 -0.216 0.000 1.056 34 I CA -1.246 59.977 61.300 -0.129 0.000 1.057 34 I CB 2.153 40.037 38.000 -0.193 0.000 1.240 34 I HN 0.301 nan 8.210 nan 0.000 0.423 35 L N 7.102 128.140 121.223 -0.308 0.000 2.309 35 L HA 0.517 4.857 4.340 -0.001 0.000 0.282 35 L C -1.534 175.055 176.870 -0.469 0.000 1.036 35 L CA -0.020 54.670 54.840 -0.250 0.000 0.806 35 L CB 0.822 42.780 42.059 -0.168 0.000 1.220 35 L HN 0.304 nan 8.230 nan 0.000 0.429 36 Y N 5.435 125.682 120.300 -0.087 0.000 2.341 36 Y HA 0.658 5.208 4.550 -0.001 0.000 0.338 36 Y C -0.614 175.217 175.900 -0.115 0.000 0.965 36 Y CA -0.651 57.381 58.100 -0.114 0.000 1.108 36 Y CB 1.577 39.969 38.460 -0.114 0.000 1.180 36 Y HN 0.391 nan 8.280 nan 0.000 0.458 37 L N 3.245 124.457 121.223 -0.019 0.000 2.385 37 L HA 0.942 5.281 4.340 -0.001 0.000 0.273 37 L C 0.065 176.923 176.870 -0.020 0.000 0.990 37 L CA -0.652 54.149 54.840 -0.065 0.000 0.821 37 L CB 2.196 44.130 42.059 -0.209 0.000 1.279 37 L HN 0.839 nan 8.230 nan 0.000 0.412 38 G N 1.274 110.082 108.800 0.015 0.000 2.623 38 G HA2 0.604 4.564 3.960 -0.001 0.000 0.290 38 G HA3 0.604 4.564 3.960 -0.001 0.000 0.290 38 G C -1.882 173.021 174.900 0.005 0.000 1.437 38 G CA -0.422 44.688 45.100 0.017 0.000 0.798 38 G HN 0.568 nan 8.290 nan 0.000 0.488 39 C N -0.148 119.144 119.300 -0.012 0.000 2.507 39 C HA 0.974 5.434 4.460 -0.001 0.000 0.319 39 C C 1.335 176.280 174.990 -0.074 0.000 1.208 39 C CA 0.637 59.624 59.018 -0.052 0.000 1.619 39 C CB 0.593 28.309 27.740 -0.040 0.000 2.230 39 C HN 2.152 nan 8.230 nan 0.000 0.492 40 G N 2.578 111.284 108.800 -0.157 0.000 2.591 40 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.298 40 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.298 40 G C 1.258 175.947 174.900 -0.352 0.000 1.195 40 G CA 0.625 45.588 45.100 -0.229 0.000 0.989 40 G HN 0.828 nan 8.290 nan 0.000 0.551 41 S N 0.053 115.680 115.700 -0.122 0.000 2.387 41 S HA -0.106 4.363 4.470 -0.001 0.000 0.230 41 S C 2.574 177.244 174.600 0.117 0.000 1.035 41 S CA 2.114 60.362 58.200 0.080 0.000 1.014 41 S CB -0.355 62.956 63.200 0.186 0.000 0.836 41 S HN 0.709 nan 8.310 nan 0.000 0.466 42 S N -0.211 115.504 115.700 0.025 0.000 2.481 42 S HA -0.051 4.418 4.470 -0.001 0.000 0.231 42 S C 1.619 176.212 174.600 -0.011 0.000 0.996 42 S CA 0.711 58.919 58.200 0.013 0.000 0.942 42 S CB -0.229 63.000 63.200 0.048 0.000 0.768 42 S HN 0.674 nan 8.310 nan 0.000 0.520 43 H N 1.026 119.999 119.070 -0.162 0.000 2.363 43 H HA 0.043 4.598 4.556 -0.001 0.000 0.301 43 H C 1.447 176.743 175.328 -0.054 0.000 1.074 43 H CA 1.501 57.447 56.048 -0.169 0.000 1.354 43 H CB -0.405 29.187 29.762 -0.282 0.000 1.397 43 H HN 0.317 nan 8.280 nan 0.000 0.516 44 F N -0.074 119.760 119.950 -0.193 0.000 2.186 44 F HA -0.060 4.467 4.527 -0.001 0.000 0.299 44 F C 2.368 178.083 175.800 -0.142 0.000 1.090 44 F CA 0.745 58.611 58.000 -0.223 0.000 1.307 44 F CB -1.103 37.861 39.000 -0.060 0.000 1.019 44 F HN 0.260 nan 8.300 nan 0.000 0.489 45 L N 0.750 121.979 121.223 0.010 0.000 2.017 45 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 45 L C 2.423 179.125 176.870 -0.280 0.000 1.073 45 L CA 1.899 56.514 54.840 -0.375 0.000 0.745 45 L CB -1.342 40.306 42.059 -0.684 0.000 0.894 45 L HN 0.044 nan 8.230 nan 0.000 0.432 46 A N -0.288 122.415 122.820 -0.195 0.000 1.917 46 A HA -0.298 4.022 4.320 -0.001 0.000 0.219 46 A C 2.317 179.741 177.584 -0.266 0.000 1.182 46 A CA 2.327 54.255 52.037 -0.182 0.000 0.633 46 A CB -0.615 18.388 19.000 0.006 0.000 0.819 46 A HN 0.568 nan 8.150 nan 0.000 0.448 47 K N -0.615 119.647 120.400 -0.230 0.000 2.032 47 K HA -0.066 4.253 4.320 -0.001 0.000 0.209 47 K C 1.982 178.469 176.600 -0.189 0.000 1.048 47 K CA 1.366 57.542 56.287 -0.186 0.000 0.927 47 K CB -0.421 31.965 32.500 -0.190 0.000 0.712 47 K HN 0.468 nan 8.250 nan 0.000 0.441 48 L N 1.106 122.208 121.223 -0.202 0.000 2.012 48 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 48 L C 2.354 179.123 176.870 -0.167 0.000 1.073 48 L CA 1.306 56.033 54.840 -0.190 0.000 0.748 48 L CB -0.318 41.576 42.059 -0.274 0.000 0.891 48 L HN 0.250 nan 8.230 nan 0.000 0.431 49 L N -0.710 120.310 121.223 -0.338 0.000 2.093 49 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 49 L C 1.724 178.175 176.870 -0.699 0.000 1.085 49 L CA 0.343 54.859 54.840 -0.541 0.000 0.755 49 L CB -0.745 40.700 42.059 -1.023 0.000 0.904 49 L HN 0.214 nan 8.230 nan 0.000 0.435 53 T N 2.118 116.743 114.554 0.118 0.000 2.708 53 T HA -0.006 4.344 4.350 -0.001 0.000 0.266 53 T C 1.034 175.866 174.700 0.219 0.000 1.037 53 T CA 2.030 64.282 62.100 0.254 0.000 1.146 53 T CB -0.488 68.586 68.868 0.344 0.000 0.865 53 T HN 0.644 nan 8.240 nan 0.000 0.435 57 G N 0.637 109.534 108.800 0.161 0.000 2.144 57 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 57 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 57 G C 0.715 175.624 174.900 0.015 0.000 0.988 57 G CA 0.385 45.518 45.100 0.054 0.000 0.659 57 G HN 0.733 nan 8.290 nan 0.000 0.522 58 G N -1.173 107.690 108.800 0.105 0.000 2.543 58 G HA2 0.650 4.609 3.960 -0.001 0.000 0.267 58 G HA3 0.650 4.609 3.960 -0.001 0.000 0.267 58 G C -0.314 174.660 174.900 0.123 0.000 1.406 58 G CA 0.413 45.581 45.100 0.114 0.000 1.048 58 G HN 0.737 nan 8.290 nan 0.000 0.548 59 T N -0.184 114.455 114.554 0.141 0.000 2.930 59 T HA 0.585 4.935 4.350 -0.001 0.000 0.313 59 T C -0.028 174.779 174.700 0.178 0.000 1.019 59 T CA -0.209 61.970 62.100 0.133 0.000 1.004 59 T CB 1.277 70.204 68.868 0.097 0.000 0.987 59 T HN 0.793 nan 8.240 nan 0.000 0.456 60 G N 1.708 110.630 108.800 0.203 0.000 2.416 60 G HA2 0.643 4.603 3.960 -0.001 0.000 0.324 60 G HA3 0.643 4.603 3.960 -0.001 0.000 0.324 60 G C -1.059 173.979 174.900 0.230 0.000 1.194 60 G CA -0.548 44.726 45.100 0.290 0.000 0.922 60 G HN 0.645 nan 8.290 nan 0.000 0.467 61 V N 0.944 121.017 119.914 0.266 0.000 2.709 61 V HA 0.830 4.950 4.120 -0.001 0.000 0.308 61 V C 0.069 176.306 176.094 0.238 0.000 1.062 61 V CA -0.742 61.681 62.300 0.205 0.000 0.901 61 V CB 1.568 33.487 31.823 0.160 0.000 1.003 61 V HN 1.167 nan 8.190 nan 0.000 0.425 62 A N 5.424 128.353 122.820 0.183 0.000 2.401 62 A HA 1.038 5.357 4.320 -0.001 0.000 0.310 62 A C -0.999 176.674 177.584 0.148 0.000 1.075 62 A CA -0.588 51.551 52.037 0.171 0.000 0.746 62 A CB 1.778 20.851 19.000 0.121 0.000 1.277 62 A HN 1.302 nan 8.150 nan 0.000 0.425 63 L N -1.042 120.234 121.223 0.089 0.000 2.540 63 L HA 0.821 5.161 4.340 -0.001 0.000 0.256 63 L C -3.145 173.617 176.870 -0.180 0.000 1.001 63 L CA -2.548 52.248 54.840 -0.073 0.000 0.843 63 L CB 1.987 43.771 42.059 -0.457 0.000 1.436 63 L HN 0.308 nan 8.230 nan 0.000 0.410 64 P HA 0.199 nan 4.420 nan 0.000 0.269 64 P C 0.407 177.578 177.300 -0.214 0.000 1.209 64 P CA -0.371 62.414 63.100 -0.526 0.000 0.776 64 P CB 0.921 32.285 31.700 -0.559 0.000 0.876 65 C N 1.093 120.311 119.300 -0.136 0.000 2.401 65 C HA -0.164 4.295 4.460 -0.001 0.000 0.276 65 C C 2.761 177.729 174.990 -0.036 0.000 1.233 65 C CA 2.062 61.046 59.018 -0.056 0.000 1.753 65 C CB -1.839 25.869 27.740 -0.053 0.000 2.029 65 C HN 0.709 nan 8.230 nan 0.000 0.478 66 S N 0.443 116.106 115.700 -0.060 0.000 2.423 66 S HA -0.111 4.358 4.470 -0.001 0.000 0.231 66 S C 1.559 176.151 174.600 -0.014 0.000 1.014 66 S CA 1.129 59.302 58.200 -0.045 0.000 0.965 66 S CB -0.375 62.871 63.200 0.078 0.000 0.785 66 S HN 0.605 nan 8.310 nan 0.000 0.495 67 E N 0.689 120.878 120.200 -0.019 0.000 2.158 67 E HA 0.061 4.411 4.350 -0.001 0.000 0.191 67 E C 1.536 178.134 176.600 -0.003 0.000 0.982 67 E CA 0.508 56.919 56.400 0.018 0.000 0.823 67 E CB -0.411 29.217 29.700 -0.121 0.000 0.766 67 E HN 0.683 nan 8.360 nan 0.000 0.468 68 F N 1.342 121.182 119.950 -0.183 0.000 2.146 68 F HA -0.095 4.431 4.527 -0.001 0.000 0.298 68 F C 2.082 177.793 175.800 -0.147 0.000 1.096 68 F CA 0.948 58.862 58.000 -0.143 0.000 1.275 68 F CB -0.205 38.706 39.000 -0.148 0.000 1.008 68 F HN -0.094 nan 8.300 nan 0.000 0.480 69 L N -1.099 119.979 121.223 -0.243 0.000 2.017 69 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 69 L C 1.875 178.389 176.870 -0.593 0.000 1.073 69 L CA 1.509 56.017 54.840 -0.553 0.000 0.745 69 L CB -0.713 40.844 42.059 -0.838 0.000 0.894 69 L HN 0.184 nan 8.230 nan 0.000 0.432 70 Y N -2.706 117.567 120.300 -0.045 0.000 2.462 70 Y HA 0.175 4.725 4.550 -0.001 0.000 0.253 70 Y C 1.559 177.456 175.900 -0.005 0.000 1.095 70 Y CA -0.275 57.811 58.100 -0.025 0.000 1.283 70 Y CB 0.401 38.861 38.460 0.000 0.000 1.138 70 Y HN -0.057 nan 8.280 nan 0.000 0.522 71 S N -0.360 115.420 115.700 0.133 0.000 3.025 71 S HA 0.083 4.552 4.470 -0.001 0.000 0.251 71 S C 1.397 176.131 174.600 0.224 0.000 0.954 71 S CA -0.555 57.748 58.200 0.172 0.000 1.092 71 S CB 0.154 63.501 63.200 0.246 0.000 1.079 71 S HN 0.446 nan 8.310 nan 0.000 0.543 72 K N 2.085 122.526 120.400 0.069 0.000 2.211 72 K HA -0.202 4.117 4.320 -0.001 0.000 0.204 72 K C 1.164 177.858 176.600 0.157 0.000 1.047 72 K CA 2.072 58.419 56.287 0.101 0.000 0.935 72 K CB -0.360 31.985 32.500 -0.258 0.000 0.728 72 K HN 0.358 nan 8.250 nan 0.000 0.452 73 E N 1.198 121.438 120.200 0.067 0.000 2.209 73 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 73 E C 1.900 178.509 176.600 0.016 0.000 0.993 73 E CA 1.335 57.758 56.400 0.038 0.000 0.819 73 E CB -0.307 29.400 29.700 0.012 0.000 0.745 73 E HN 0.509 nan 8.360 nan 0.000 0.477 74 A N -0.258 122.543 122.820 -0.032 0.000 2.208 74 A HA 0.091 4.411 4.320 -0.001 0.000 0.209 74 A C -0.127 177.227 177.584 -0.384 0.000 1.161 74 A CA 0.243 52.132 52.037 -0.248 0.000 0.782 74 A CB -0.187 18.570 19.000 -0.405 0.000 0.816 74 A HN 0.211 nan 8.150 nan 0.000 0.477 75 Y N -0.543 119.796 120.300 0.066 0.000 2.446 75 Y HA 0.448 4.998 4.550 -0.001 0.000 0.338 75 Y C -2.000 173.952 175.900 0.087 0.000 1.055 75 Y CA -2.576 55.577 58.100 0.087 0.000 1.101 75 Y CB 1.206 39.734 38.460 0.113 0.000 1.221 75 Y HN -0.001 nan 8.280 nan 0.000 0.460 76 P HA 0.201 nan 4.420 nan 0.000 0.218 76 P C 0.470 177.871 177.300 0.168 0.000 1.793 76 P CA 0.397 63.596 63.100 0.165 0.000 0.941 76 P CB -0.345 31.437 31.700 0.137 0.000 1.919 77 I N 0.066 120.747 120.570 0.185 0.000 2.179 77 I HA -0.142 4.028 4.170 -0.001 0.000 0.242 77 I C 1.766 177.955 176.117 0.119 0.000 1.088 77 I CA 1.591 62.989 61.300 0.165 0.000 1.357 77 I CB -0.865 37.261 38.000 0.210 0.000 1.051 77 I HN 0.351 nan 8.210 nan 0.000 0.409 78 G N 0.965 109.827 108.800 0.104 0.000 2.547 78 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.271 78 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.271 78 G C -0.133 174.810 174.900 0.073 0.000 1.209 78 G CA 0.123 45.271 45.100 0.079 0.000 0.959 78 G HN 0.385 nan 8.290 nan 0.000 0.563 79 K N 2.196 122.631 120.400 0.058 0.000 2.540 79 K HA 0.472 4.792 4.320 -0.001 0.000 0.218 79 K C -2.463 174.162 176.600 0.041 0.000 1.017 79 K CA -1.343 54.974 56.287 0.050 0.000 1.029 79 K CB 2.166 34.690 32.500 0.041 0.000 1.348 79 K HN 0.464 nan 8.250 nan 0.000 0.508 80 P HA 0.012 nan 4.420 nan 0.000 0.269 80 P C -0.361 176.947 177.300 0.012 0.000 1.209 80 P CA -0.044 63.064 63.100 0.014 0.000 0.776 80 P CB 1.024 32.713 31.700 -0.018 0.000 0.876 81 E N 0.241 120.448 120.200 0.012 0.000 2.447 81 E HA 0.145 4.495 4.350 -0.001 0.000 0.195 81 E C 0.161 176.771 176.600 0.017 0.000 1.028 81 E CA 0.155 56.567 56.400 0.021 0.000 0.876 81 E CB 0.161 29.879 29.700 0.029 0.000 0.885 81 E HN 0.187 nan 8.360 nan 0.000 0.500 82 L N 0.178 121.392 121.223 -0.015 0.000 2.505 82 L HA 0.325 4.665 4.340 -0.001 0.000 0.259 82 L C -1.721 175.081 176.870 -0.113 0.000 0.952 82 L CA -0.900 53.922 54.840 -0.029 0.000 0.840 82 L CB 2.306 44.353 42.059 -0.020 0.000 1.358 82 L HN -0.311 nan 8.230 nan 0.000 0.409 83 V N 4.631 124.475 119.914 -0.117 0.000 2.448 83 V HA 0.583 4.702 4.120 -0.001 0.000 0.295 83 V C -0.547 175.429 176.094 -0.196 0.000 1.025 83 V CA -0.742 61.436 62.300 -0.204 0.000 0.859 83 V CB 1.816 33.521 31.823 -0.198 0.000 0.988 83 V HN 0.500 nan 8.190 nan 0.000 0.431 84 V N 3.934 123.670 119.914 -0.296 0.000 2.370 84 V HA 0.712 4.831 4.120 -0.001 0.000 0.279 84 V C 0.764 176.776 176.094 -0.136 0.000 1.029 84 V CA -0.229 61.951 62.300 -0.199 0.000 0.870 84 V CB 1.520 33.190 31.823 -0.255 0.000 0.984 84 V HN 0.961 nan 8.190 nan 0.000 0.451 85 G N 4.934 113.678 108.800 -0.094 0.000 2.379 85 G HA2 0.765 4.724 3.960 -0.001 0.000 0.327 85 G HA3 0.765 4.724 3.960 -0.001 0.000 0.327 85 G C -0.956 173.911 174.900 -0.055 0.000 1.145 85 G CA -0.509 44.544 45.100 -0.078 0.000 0.905 85 G HN 0.622 nan 8.290 nan 0.000 0.466 86 I N 1.201 121.751 120.570 -0.032 0.000 2.466 86 I HA 0.550 4.720 4.170 -0.001 0.000 0.289 86 I C -0.234 175.907 176.117 0.040 0.000 1.026 86 I CA -0.699 60.595 61.300 -0.010 0.000 1.078 86 I CB 2.389 40.393 38.000 0.006 0.000 1.249 86 I HN 0.476 nan 8.210 nan 0.000 0.429 87 S N 5.293 121.040 115.700 0.078 0.000 2.592 87 S HA 0.344 4.814 4.470 -0.001 0.000 0.275 87 S C 0.454 175.190 174.600 0.227 0.000 1.169 87 S CA -0.757 57.519 58.200 0.126 0.000 0.958 87 S CB 1.658 64.904 63.200 0.077 0.000 1.095 87 S HN 0.790 nan 8.310 nan 0.000 0.471 88 R N 2.778 123.455 120.500 0.295 0.000 2.080 88 R HA -0.092 4.248 4.340 -0.001 0.000 0.236 88 R C 2.099 178.623 176.300 0.375 0.000 1.137 88 R CA 2.712 59.041 56.100 0.383 0.000 0.943 88 R CB -0.662 29.762 30.300 0.207 0.000 0.846 88 R HN 0.768 nan 8.270 nan 0.000 0.431 89 S N -1.058 114.816 115.700 0.290 0.000 2.423 89 S HA 0.027 4.497 4.470 -0.001 0.000 0.231 89 S C 1.546 176.294 174.600 0.247 0.000 1.014 89 S CA 0.845 59.214 58.200 0.283 0.000 0.965 89 S CB -0.195 63.072 63.200 0.112 0.000 0.785 89 S HN 0.702 nan 8.310 nan 0.000 0.495 90 G N 0.987 109.893 108.800 0.176 0.000 2.155 90 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.257 90 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.257 90 G C 0.453 175.391 174.900 0.062 0.000 0.983 90 G CA 0.550 45.712 45.100 0.104 0.000 0.676 90 G HN 0.559 nan 8.290 nan 0.000 0.528 91 E N -0.056 120.177 120.200 0.055 0.000 2.601 91 E HA 0.099 4.449 4.350 -0.001 0.000 0.219 91 E C 0.649 177.264 176.600 0.025 0.000 0.964 91 E CA 0.224 56.641 56.400 0.028 0.000 1.050 91 E CB 0.321 30.029 29.700 0.012 0.000 1.068 91 E HN 0.396 nan 8.360 nan 0.000 0.496 92 T N 2.100 116.674 114.554 0.033 0.000 2.792 92 T HA 0.002 4.352 4.350 -0.001 0.000 0.286 92 T C 1.367 176.076 174.700 0.015 0.000 0.970 92 T CA 0.508 62.623 62.100 0.025 0.000 1.187 92 T CB 0.815 69.700 68.868 0.028 0.000 0.915 92 T HN 0.018 nan 8.240 nan 0.000 0.529 93 T N 3.489 118.052 114.554 0.014 0.000 2.684 93 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 93 T C 1.932 176.636 174.700 0.007 0.000 1.036 93 T CA 1.269 63.376 62.100 0.012 0.000 1.148 93 T CB -0.122 68.756 68.868 0.016 0.000 0.863 93 T HN 0.660 nan 8.240 nan 0.000 0.436 94 E N 0.159 120.362 120.200 0.005 0.000 2.153 94 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 94 E C 2.274 178.865 176.600 -0.016 0.000 0.988 94 E CA 0.798 57.194 56.400 -0.006 0.000 0.811 94 E CB -0.108 29.587 29.700 -0.008 0.000 0.746 94 E HN 0.271 nan 8.360 nan 0.000 0.466 95 V N 0.975 120.880 119.914 -0.016 0.000 2.323 95 V HA -0.243 3.877 4.120 -0.001 0.000 0.244 95 V C 2.259 178.337 176.094 -0.026 0.000 1.041 95 V CA 1.331 63.614 62.300 -0.028 0.000 1.025 95 V CB -0.437 31.374 31.823 -0.020 0.000 0.656 95 V HN 0.257 nan 8.190 nan 0.000 0.451 96 L N -0.533 120.683 121.223 -0.012 0.000 2.012 96 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 96 L C 2.458 179.324 176.870 -0.006 0.000 1.073 96 L CA 1.697 56.532 54.840 -0.009 0.000 0.748 96 L CB -0.652 41.406 42.059 -0.002 0.000 0.891 96 L HN 0.278 nan 8.230 nan 0.000 0.431 97 L N -0.584 120.638 121.223 -0.002 0.000 2.046 97 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 97 L C 2.898 179.781 176.870 0.021 0.000 1.077 97 L CA 1.193 56.036 54.840 0.004 0.000 0.747 97 L CB -0.817 41.241 42.059 -0.002 0.000 0.896 97 L HN 0.262 nan 8.230 nan 0.000 0.432 98 A N 0.175 123.009 122.820 0.024 0.000 1.908 98 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 98 A C 2.245 179.858 177.584 0.048 0.000 1.181 98 A CA 1.526 53.620 52.037 0.094 0.000 0.627 98 A CB -0.744 18.276 19.000 0.032 0.000 0.818 98 A HN 0.375 nan 8.150 nan 0.000 0.445 99 L N -0.872 120.332 121.223 -0.030 0.000 2.201 99 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 99 L C 2.446 179.314 176.870 -0.003 0.000 1.105 99 L CA 1.168 55.980 54.840 -0.046 0.000 0.775 99 L CB -0.481 41.542 42.059 -0.061 0.000 0.913 99 L HN 0.474 nan 8.230 nan 0.000 0.440 100 E N 0.019 120.226 120.200 0.012 0.000 2.204 100 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 100 E C 1.748 178.367 176.600 0.033 0.000 0.990 100 E CA 0.661 57.070 56.400 0.015 0.000 0.821 100 E CB 0.155 29.862 29.700 0.012 0.000 0.750 100 E HN 0.280 nan 8.360 nan 0.000 0.477 101 K N 0.183 120.624 120.400 0.068 0.000 2.504 101 K HA 0.038 4.358 4.320 -0.001 0.000 0.195 101 K C 0.514 177.178 176.600 0.106 0.000 1.036 101 K CA 0.535 56.878 56.287 0.093 0.000 0.984 101 K CB 0.206 32.796 32.500 0.149 0.000 0.788 101 K HN 0.196 nan 8.250 nan 0.000 0.488 102 I N 1.754 122.372 120.570 0.080 0.000 2.406 102 I HA 0.110 4.280 4.170 -0.001 0.000 0.290 102 I C 0.430 176.561 176.117 0.024 0.000 0.999 102 I CA -0.463 60.875 61.300 0.063 0.000 1.124 102 I CB 1.621 39.634 38.000 0.021 0.000 1.289 102 I HN -0.131 nan 8.210 nan 0.000 0.441 103 N N 2.836 121.552 118.700 0.026 0.000 2.280 103 N HA 0.053 4.792 4.740 -0.001 0.000 0.192 103 N C 0.259 175.772 175.510 0.006 0.000 1.109 103 N CA 0.151 53.208 53.050 0.011 0.000 0.855 103 N CB 0.288 38.784 38.487 0.015 0.000 0.974 103 N HN 0.497 nan 8.380 nan 0.000 0.482 104 T N 2.828 117.388 114.554 0.010 0.000 2.926 104 T HA 0.156 4.505 4.350 -0.001 0.000 0.307 104 T C -2.333 172.369 174.700 0.004 0.000 1.059 104 T CA -0.726 61.379 62.100 0.009 0.000 1.122 104 T CB 0.776 69.646 68.868 0.004 0.000 0.972 104 T HN -0.013 nan 8.240 nan 0.000 0.545 105 P HA 0.101 nan 4.420 nan 0.000 0.264 105 P C -0.502 176.826 177.300 0.046 0.000 1.179 105 P CA 0.306 63.433 63.100 0.046 0.000 0.763 105 P CB 0.385 32.176 31.700 0.153 0.000 0.806 106 K N 1.951 122.368 120.400 0.028 0.000 2.371 106 K HA 0.643 4.962 4.320 -0.001 0.000 0.251 106 K C -1.017 175.643 176.600 0.101 0.000 0.934 106 K CA -0.914 55.386 56.287 0.022 0.000 0.798 106 K CB 1.995 34.474 32.500 -0.035 0.000 1.204 106 K HN 0.288 nan 8.250 nan 0.000 0.427 107 L N 0.736 122.013 121.223 0.090 0.000 2.362 107 L HA 0.667 5.007 4.340 -0.001 0.000 0.275 107 L C -0.634 176.252 176.870 0.028 0.000 0.998 107 L CA -0.177 54.734 54.840 0.120 0.000 0.820 107 L CB 1.802 43.946 42.059 0.141 0.000 1.270 107 L HN 0.730 nan 8.230 nan 0.000 0.415 108 G N 5.730 114.539 108.800 0.016 0.000 2.416 108 G HA2 0.621 4.581 3.960 -0.001 0.000 0.324 108 G HA3 0.621 4.581 3.960 -0.001 0.000 0.324 108 G C -0.998 173.860 174.900 -0.069 0.000 1.194 108 G CA -0.504 44.577 45.100 -0.030 0.000 0.922 108 G HN 0.565 nan 8.290 nan 0.000 0.467 109 I N 1.753 122.246 120.570 -0.130 0.000 2.378 109 I HA 0.559 4.728 4.170 -0.001 0.000 0.291 109 I C 0.154 176.036 176.117 -0.391 0.000 0.992 109 I CA -0.427 60.697 61.300 -0.293 0.000 1.154 109 I CB 1.896 39.693 38.000 -0.339 0.000 1.315 109 I HN 0.490 nan 8.210 nan 0.000 0.448 110 S N 3.388 118.787 115.700 -0.501 0.000 2.625 110 S HA 0.673 5.142 4.470 -0.001 0.000 0.271 110 S C 0.281 174.686 174.600 -0.324 0.000 1.161 110 S CA 0.072 58.095 58.200 -0.295 0.000 0.820 110 S CB 1.771 64.946 63.200 -0.041 0.000 1.137 110 S HN 0.650 nan 8.310 nan 0.000 0.470 111 A N 0.596 123.413 122.820 -0.006 0.000 2.218 111 A HA 0.435 4.755 4.320 -0.001 0.000 0.209 111 A C -0.497 176.689 177.584 -0.663 0.000 1.168 111 A CA 0.673 52.559 52.037 -0.252 0.000 0.804 111 A CB -0.252 18.566 19.000 -0.302 0.000 0.834 111 A HN 0.644 nan 8.150 nan 0.000 0.482 112 Y N -0.448 119.882 120.300 0.049 0.000 2.524 112 Y HA 0.425 4.974 4.550 -0.001 0.000 0.347 112 Y C -0.244 175.660 175.900 0.006 0.000 1.005 112 Y CA -1.510 56.608 58.100 0.030 0.000 1.025 112 Y CB 1.017 39.500 38.460 0.038 0.000 1.275 112 Y HN 0.008 nan 8.280 nan 0.000 0.460 113 E N 2.217 122.509 120.200 0.154 0.000 2.366 113 E HA 0.322 4.671 4.350 -0.001 0.000 0.266 113 E C -0.411 176.252 176.600 0.106 0.000 1.015 113 E CA 0.151 56.605 56.400 0.090 0.000 0.906 113 E CB 0.841 30.577 29.700 0.060 0.000 0.979 113 E HN 0.755 nan 8.360 nan 0.000 0.443 114 S N 0.454 116.195 115.700 0.069 0.000 2.661 114 S HA 0.249 4.718 4.470 -0.001 0.000 0.268 114 S C 0.843 175.460 174.600 0.030 0.000 1.162 114 S CA -0.632 57.604 58.200 0.059 0.000 0.817 114 S CB 0.966 64.223 63.200 0.096 0.000 1.141 114 S HN 0.216 nan 8.310 nan 0.000 0.477 115 S N 0.317 116.030 115.700 0.021 0.000 2.374 115 S HA -0.133 4.336 4.470 -0.001 0.000 0.227 115 S C 1.785 176.388 174.600 0.006 0.000 1.037 115 S CA 1.769 59.975 58.200 0.009 0.000 1.024 115 S CB -0.791 62.413 63.200 0.006 0.000 0.861 115 S HN 0.683 nan 8.310 nan 0.000 0.456 116 L N 2.300 123.530 121.223 0.012 0.000 1.994 116 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 116 L C 2.612 179.477 176.870 -0.008 0.000 1.071 116 L CA 2.556 57.397 54.840 0.001 0.000 0.745 116 L CB -1.656 40.406 42.059 0.005 0.000 0.892 116 L HN 0.492 nan 8.230 nan 0.000 0.431 117 T N -2.914 111.639 114.554 -0.002 0.000 2.833 117 T HA -0.219 4.131 4.350 -0.001 0.000 0.269 117 T C 2.019 176.710 174.700 -0.014 0.000 1.054 117 T CA 1.341 63.435 62.100 -0.009 0.000 1.135 117 T CB -0.585 68.281 68.868 -0.003 0.000 0.869 117 T HN 0.403 nan 8.240 nan 0.000 0.466 118 R N 0.823 121.318 120.500 -0.009 0.000 2.307 118 R HA 0.343 4.682 4.340 -0.001 0.000 0.199 118 R C 2.185 178.470 176.300 -0.026 0.000 1.000 118 R CA 0.661 56.752 56.100 -0.016 0.000 1.023 118 R CB -0.139 30.156 30.300 -0.007 0.000 0.908 118 R HN 0.550 nan 8.270 nan 0.000 0.473 119 A N -0.434 122.370 122.820 -0.026 0.000 2.348 119 A HA 0.148 4.468 4.320 -0.001 0.000 0.224 119 A C 0.348 177.904 177.584 -0.046 0.000 1.227 119 A CA -0.192 51.826 52.037 -0.032 0.000 0.885 119 A CB 0.355 19.341 19.000 -0.023 0.000 0.933 119 A HN 0.179 nan 8.150 nan 0.000 0.506 120 C N -0.507 118.761 119.300 -0.055 0.000 2.470 120 C HA 0.410 4.869 4.460 -0.001 0.000 0.341 120 C C 1.137 176.041 174.990 -0.142 0.000 1.190 120 C CA -0.454 58.520 59.018 -0.073 0.000 1.904 120 C CB 1.290 29.008 27.740 -0.036 0.000 2.354 120 C HN 0.667 nan 8.230 nan 0.000 0.509 121 D N -0.334 119.923 120.400 -0.239 0.000 2.149 121 D HA -0.067 4.572 4.640 -0.001 0.000 0.198 121 D C -0.428 175.440 176.300 -0.721 0.000 0.990 121 D CA 1.905 55.573 54.000 -0.553 0.000 0.839 121 D CB -0.045 40.272 40.800 -0.806 0.000 0.948 121 D HN 0.634 nan 8.370 nan 0.000 0.460 122 Y N -1.307 118.977 120.300 -0.026 0.000 2.588 122 Y HA 0.518 5.067 4.550 -0.001 0.000 0.343 122 Y C -0.342 175.539 175.900 -0.032 0.000 1.065 122 Y CA -1.518 56.566 58.100 -0.027 0.000 1.038 122 Y CB 2.062 40.509 38.460 -0.022 0.000 1.297 122 Y HN -0.247 nan 8.280 nan 0.000 0.467 123 S N 1.388 117.167 115.700 0.132 0.000 2.541 123 S HA 0.735 5.204 4.470 -0.001 0.000 0.271 123 S C -2.056 172.550 174.600 0.011 0.000 1.133 123 S CA -0.745 57.481 58.200 0.042 0.000 0.876 123 S CB 2.027 65.230 63.200 0.006 0.000 1.105 123 S HN 0.651 nan 8.310 nan 0.000 0.470 124 L N 2.701 123.904 121.223 -0.034 0.000 2.388 124 L HA 0.674 5.013 4.340 -0.001 0.000 0.267 124 L C -1.521 175.264 176.870 -0.142 0.000 0.995 124 L CA -0.496 54.306 54.840 -0.063 0.000 0.864 124 L CB 1.229 43.269 42.059 -0.032 0.000 1.216 124 L HN 0.665 nan 8.230 nan 0.000 0.430 125 V N 5.751 125.599 119.914 -0.110 0.000 2.370 125 V HA 0.445 4.564 4.120 -0.001 0.000 0.279 125 V C -0.228 175.798 176.094 -0.113 0.000 1.029 125 V CA -0.516 61.703 62.300 -0.134 0.000 0.870 125 V CB 1.703 33.482 31.823 -0.075 0.000 0.984 125 V HN 0.456 nan 8.190 nan 0.000 0.451 126 V N 8.275 128.106 119.914 -0.139 0.000 2.275 126 V HA 0.311 4.430 4.120 -0.001 0.000 0.272 126 V C -1.904 174.192 176.094 0.004 0.000 1.028 126 V CA -1.432 60.863 62.300 -0.008 0.000 0.810 126 V CB 1.664 33.555 31.823 0.113 0.000 1.043 126 V HN 0.769 nan 8.190 nan 0.000 0.453 127 P HA 0.097 nan 4.420 nan 0.000 0.228 127 P C 0.387 177.648 177.300 -0.065 0.000 1.748 127 P CA -0.101 62.941 63.100 -0.096 0.000 0.909 127 P CB -0.683 30.988 31.700 -0.048 0.000 1.882 128 T N -1.107 113.399 114.554 -0.081 0.000 2.737 128 T HA 0.400 4.749 4.350 -0.001 0.000 0.296 128 T C 0.424 175.074 174.700 -0.083 0.000 0.922 128 T CA -0.544 61.474 62.100 -0.138 0.000 1.079 128 T CB 0.377 68.957 68.868 -0.480 0.000 0.892 128 T HN 0.045 nan 8.240 nan 0.000 0.514 129 I N 3.187 123.803 120.570 0.077 0.000 2.371 129 I HA 0.276 4.446 4.170 -0.001 0.000 0.290 129 I C 0.556 176.803 176.117 0.217 0.000 1.028 129 I CA -0.304 61.075 61.300 0.133 0.000 1.345 129 I CB 0.840 38.929 38.000 0.148 0.000 1.407 129 I HN 0.670 nan 8.210 nan 0.000 0.501 130 E N 5.488 125.814 120.200 0.210 0.000 2.234 130 E HA 0.254 4.603 4.350 -0.001 0.000 0.266 130 E C -0.367 176.322 176.600 0.148 0.000 0.877 130 E CA -0.432 56.078 56.400 0.183 0.000 0.758 130 E CB 2.101 31.900 29.700 0.165 0.000 1.170 130 E HN 0.548 nan 8.360 nan 0.000 0.415 131 E N 0.862 121.121 120.200 0.099 0.000 2.415 131 E HA 0.029 4.378 4.350 -0.001 0.000 0.197 131 E C 0.468 177.101 176.600 0.054 0.000 1.007 131 E CA -0.018 56.426 56.400 0.072 0.000 0.890 131 E CB 0.745 30.476 29.700 0.052 0.000 0.891 131 E HN 0.212 nan 8.360 nan 0.000 0.496 132 S N 0.467 116.198 115.700 0.051 0.000 2.560 132 S HA -0.004 4.465 4.470 -0.001 0.000 0.284 132 S C 1.450 176.080 174.600 0.050 0.000 1.327 132 S CA -0.442 57.784 58.200 0.043 0.000 1.055 132 S CB 1.181 64.404 63.200 0.038 0.000 0.868 132 S HN -0.033 nan 8.310 nan 0.000 0.506 133 V N 4.972 124.911 119.914 0.041 0.000 2.490 133 V HA -0.068 4.051 4.120 -0.001 0.000 0.250 133 V C 1.096 177.216 176.094 0.045 0.000 1.061 133 V CA 1.198 63.523 62.300 0.042 0.000 1.064 133 V CB -0.523 31.320 31.823 0.033 0.000 0.670 133 V HN 0.672 nan 8.190 nan 0.000 0.461 137 H N 1.892 120.938 119.070 -0.040 0.000 2.489 137 H HA 0.278 4.833 4.556 -0.001 0.000 0.293 137 H C 1.910 177.212 175.328 -0.043 0.000 1.066 137 H CA 1.963 57.998 56.048 -0.022 0.000 1.305 137 H CB -0.906 28.843 29.762 -0.022 0.000 1.386 137 H HN 0.430 nan 8.280 nan 0.000 0.551 138 S N 0.626 116.120 115.700 -0.344 0.000 2.368 138 S HA -0.104 4.366 4.470 -0.001 0.000 0.225 138 S C 1.811 176.015 174.600 -0.661 0.000 1.030 138 S CA 1.057 58.882 58.200 -0.626 0.000 0.999 138 S CB -0.683 62.088 63.200 -0.714 0.000 0.844 138 S HN 0.458 nan 8.310 nan 0.000 0.459 139 F N 2.486 122.155 119.950 -0.469 0.000 2.043 139 F HA -0.280 4.247 4.527 -0.001 0.000 0.297 139 F C 2.545 178.301 175.800 -0.073 0.000 1.118 139 F CA 2.093 59.933 58.000 -0.267 0.000 1.202 139 F CB -0.872 38.042 39.000 -0.144 0.000 0.965 139 F HN 0.153 nan 8.300 nan 0.000 0.482 140 T N 0.431 115.177 114.554 0.320 0.000 2.720 140 T HA -0.204 4.145 4.350 -0.001 0.000 0.268 140 T C 2.112 176.976 174.700 0.273 0.000 1.037 140 T CA 1.341 63.634 62.100 0.321 0.000 1.144 140 T CB -0.907 68.095 68.868 0.223 0.000 0.864 140 T HN 0.416 nan 8.240 nan 0.000 0.444 141 A N 1.378 124.284 122.820 0.144 0.000 1.877 141 A HA 0.007 4.327 4.320 -0.001 0.000 0.216 141 A C 1.995 179.780 177.584 0.335 0.000 1.186 141 A CA 1.202 53.349 52.037 0.185 0.000 0.620 141 A CB -0.918 18.107 19.000 0.041 0.000 0.822 141 A HN 0.384 nan 8.150 nan 0.000 0.443 142 F N -1.325 118.654 119.950 0.049 0.000 2.126 142 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 142 F C 2.248 178.087 175.800 0.066 0.000 1.096 142 F CA 0.781 58.792 58.000 0.019 0.000 1.255 142 F CB -1.498 37.461 39.000 -0.069 0.000 0.997 142 F HN 0.470 nan 8.300 nan 0.000 0.479 143 Y N -0.271 120.122 120.300 0.155 0.000 2.145 143 Y HA -0.287 4.262 4.550 -0.001 0.000 0.286 143 Y C 2.508 178.497 175.900 0.147 0.000 1.145 143 Y CA 1.418 59.565 58.100 0.079 0.000 1.148 143 Y CB -1.108 37.378 38.460 0.043 0.000 0.981 143 Y HN 0.008 nan 8.280 nan 0.000 0.507 144 F N 0.557 120.478 119.950 -0.048 0.000 2.102 144 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 144 F C 2.385 178.085 175.800 -0.168 0.000 1.105 144 F CA 1.701 59.602 58.000 -0.164 0.000 1.239 144 F CB -0.956 38.030 39.000 -0.024 0.000 0.991 144 F HN 0.096 nan 8.300 nan 0.000 0.474 145 A N -0.799 121.999 122.820 -0.038 0.000 1.908 145 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 145 A C 2.142 179.598 177.584 -0.214 0.000 1.181 145 A CA 1.860 53.843 52.037 -0.090 0.000 0.627 145 A CB -1.660 17.392 19.000 0.087 0.000 0.818 145 A HN 0.607 nan 8.150 nan 0.000 0.445 146 Y N -0.160 119.994 120.300 -0.244 0.000 2.263 146 Y HA -0.024 4.526 4.550 -0.001 0.000 0.292 146 Y C 2.038 177.718 175.900 -0.367 0.000 1.130 146 Y CA 1.217 59.178 58.100 -0.231 0.000 1.179 146 Y CB -0.119 38.259 38.460 -0.136 0.000 0.998 146 Y HN 0.221 nan 8.280 nan 0.000 0.532 147 L N -0.223 120.729 121.223 -0.451 0.000 1.989 147 L HA -0.311 4.029 4.340 -0.001 0.000 0.211 147 L C 2.466 178.925 176.870 -0.685 0.000 1.071 147 L CA 1.633 56.130 54.840 -0.571 0.000 0.749 147 L CB -0.499 41.127 42.059 -0.722 0.000 0.890 147 L HN 0.315 nan 8.230 nan 0.000 0.431 148 Q N -0.708 118.514 119.800 -0.963 0.000 2.096 148 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 148 Q C 2.170 177.538 176.000 -1.053 0.000 0.982 148 Q CA 1.425 56.479 55.803 -1.249 0.000 0.850 148 Q CB -0.509 27.044 28.738 -1.975 0.000 0.901 148 Q HN 0.371 nan 8.270 nan 0.000 0.422 149 L N 0.457 121.241 121.223 -0.732 0.000 2.046 149 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 149 L C 2.176 178.786 176.870 -0.432 0.000 1.077 149 L CA 1.211 55.862 54.840 -0.315 0.000 0.747 149 L CB -0.776 41.071 42.059 -0.353 0.000 0.896 149 L HN 0.149 nan 8.230 nan 0.000 0.432 150 L N -0.451 120.373 121.223 -0.664 0.000 2.017 150 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 150 L C 2.727 179.207 176.870 -0.650 0.000 1.073 150 L CA 1.717 56.122 54.840 -0.724 0.000 0.745 150 L CB -0.604 41.102 42.059 -0.588 0.000 0.894 150 L HN 0.230 nan 8.230 nan 0.000 0.432 151 R N -1.688 118.511 120.500 -0.501 0.000 2.083 151 R HA -0.216 4.123 4.340 -0.001 0.000 0.237 151 R C 2.391 178.560 176.300 -0.218 0.000 1.137 151 R CA 1.533 57.395 56.100 -0.397 0.000 0.951 151 R CB -0.870 29.197 30.300 -0.389 0.000 0.851 151 R HN 0.545 nan 8.270 nan 0.000 0.434 152 H N 0.559 119.483 119.070 -0.244 0.000 2.319 152 H HA -0.059 4.496 4.556 -0.001 0.000 0.299 152 H C 1.786 177.084 175.328 -0.051 0.000 1.092 152 H CA 1.958 57.969 56.048 -0.063 0.000 1.302 152 H CB 0.217 30.069 29.762 0.149 0.000 1.373 152 H HN 0.096 nan 8.280 nan 0.000 0.497 153 S N 0.142 115.811 115.700 -0.051 0.000 2.399 153 S HA -0.142 4.328 4.470 -0.001 0.000 0.231 153 S C 1.220 175.903 174.600 0.138 0.000 1.022 153 S CA 0.857 59.043 58.200 -0.024 0.000 0.983 153 S CB -0.223 62.930 63.200 -0.078 0.000 0.803 153 S HN 0.475 nan 8.310 nan 0.000 0.480 154 Y N 0.781 120.995 120.300 -0.144 0.000 2.493 154 Y HA 0.358 4.907 4.550 -0.001 0.000 0.275 154 Y C 1.706 177.521 175.900 -0.142 0.000 1.183 154 Y CA -1.090 56.934 58.100 -0.126 0.000 1.258 154 Y CB -0.774 37.610 38.460 -0.126 0.000 1.108 154 Y HN 0.286 nan 8.280 nan 0.000 0.521 155 G N 1.070 109.852 108.800 -0.031 0.000 2.225 155 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.267 155 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.267 155 G C 0.042 174.901 174.900 -0.069 0.000 1.024 155 G CA 0.280 45.327 45.100 -0.087 0.000 0.784 155 G HN 0.308 nan 8.290 nan 0.000 0.507 156 L N 0.563 121.736 121.223 -0.083 0.000 2.399 156 L HA 0.503 4.842 4.340 -0.001 0.000 0.265 156 L C -1.186 175.631 176.870 -0.089 0.000 1.089 156 L CA -2.354 52.426 54.840 -0.100 0.000 0.802 156 L CB 0.565 42.512 42.059 -0.186 0.000 1.180 156 L HN -0.046 nan 8.230 nan 0.000 0.454 157 P HA 0.107 nan 4.420 nan 0.000 0.269 157 P C -0.705 176.553 177.300 -0.070 0.000 1.209 157 P CA -0.153 62.921 63.100 -0.043 0.000 0.776 157 P CB 0.584 32.270 31.700 -0.023 0.000 0.876 158 L N 1.754 122.951 121.223 -0.044 0.000 2.436 158 L HA 0.234 4.573 4.340 -0.001 0.000 0.265 158 L C 1.037 177.872 176.870 -0.059 0.000 1.168 158 L CA -0.684 54.102 54.840 -0.090 0.000 0.815 158 L CB -0.155 41.890 42.059 -0.025 0.000 1.109 158 L HN 0.227 nan 8.230 nan 0.000 0.462 159 L N 1.201 122.370 121.223 -0.090 0.000 2.456 159 L HA 0.241 4.580 4.340 -0.001 0.000 0.257 159 L C 0.291 177.230 176.870 0.115 0.000 1.162 159 L CA -0.644 54.215 54.840 0.031 0.000 0.808 159 L CB 0.358 42.471 42.059 0.090 0.000 1.136 159 L HN 0.485 nan 8.230 nan 0.000 0.466 160 E N 0.963 121.239 120.200 0.127 0.000 2.044 160 E HA 0.177 4.527 4.350 -0.001 0.000 0.282 160 E C 0.526 177.201 176.600 0.125 0.000 1.031 160 E CA -0.147 56.321 56.400 0.112 0.000 0.824 160 E CB 1.684 31.422 29.700 0.064 0.000 1.076 160 E HN 0.668 nan 8.360 nan 0.000 0.395 161 A N 3.184 126.103 122.820 0.166 0.000 1.972 161 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 161 A C 2.144 179.665 177.584 -0.104 0.000 1.169 161 A CA 2.149 54.184 52.037 -0.005 0.000 0.635 161 A CB -0.598 18.467 19.000 0.109 0.000 0.810 161 A HN 0.627 nan 8.150 nan 0.000 0.446 162 T N -1.657 112.884 114.554 -0.022 0.000 2.788 162 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 162 T C 1.728 176.405 174.700 -0.038 0.000 1.044 162 T CA 1.620 63.702 62.100 -0.030 0.000 1.139 162 T CB -0.341 68.525 68.868 -0.003 0.000 0.867 162 T HN 0.690 nan 8.240 nan 0.000 0.454 163 E N 0.752 120.939 120.200 -0.021 0.000 2.046 163 E HA -0.097 4.252 4.350 -0.001 0.000 0.190 163 E C 2.239 178.820 176.600 -0.032 0.000 0.982 163 E CA 1.050 57.443 56.400 -0.011 0.000 0.800 163 E CB -0.213 29.498 29.700 0.017 0.000 0.756 163 E HN 0.403 nan 8.360 nan 0.000 0.449 164 V N 1.768 121.640 119.914 -0.070 0.000 2.255 164 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 164 V C 2.610 178.616 176.094 -0.145 0.000 1.051 164 V CA 1.996 64.221 62.300 -0.124 0.000 1.018 164 V CB -1.048 30.599 31.823 -0.294 0.000 0.641 164 V HN 0.497 nan 8.190 nan 0.000 0.445 165 A N 0.161 122.867 122.820 -0.190 0.000 1.892 165 A HA -0.345 3.975 4.320 -0.001 0.000 0.218 165 A C 2.245 179.790 177.584 -0.064 0.000 1.188 165 A CA 2.638 54.598 52.037 -0.129 0.000 0.631 165 A CB -0.602 18.329 19.000 -0.116 0.000 0.822 165 A HN 0.529 nan 8.150 nan 0.000 0.447 166 K N 0.049 120.419 120.400 -0.050 0.000 2.063 166 K HA -0.058 4.261 4.320 -0.001 0.000 0.208 166 K C 1.991 178.581 176.600 -0.017 0.000 1.048 166 K CA 1.748 58.019 56.287 -0.027 0.000 0.928 166 K CB -0.567 31.922 32.500 -0.019 0.000 0.713 166 K HN 0.350 nan 8.250 nan 0.000 0.442 167 A N 0.053 122.864 122.820 -0.016 0.000 1.908 167 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 167 A C 2.272 179.855 177.584 -0.001 0.000 1.181 167 A CA 2.565 54.600 52.037 -0.003 0.000 0.627 167 A CB -1.459 17.545 19.000 0.007 0.000 0.818 167 A HN 0.661 nan 8.150 nan 0.000 0.445 168 T N -2.229 112.321 114.554 -0.007 0.000 2.904 168 T HA -0.091 4.258 4.350 -0.001 0.000 0.267 168 T C 1.576 176.280 174.700 0.006 0.000 1.059 168 T CA 1.337 63.438 62.100 0.002 0.000 1.137 168 T CB -0.390 68.478 68.868 -0.000 0.000 0.879 168 T HN 0.630 nan 8.240 nan 0.000 0.467 169 E N 1.128 121.327 120.200 -0.003 0.000 2.058 169 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 169 E C 2.414 179.020 176.600 0.010 0.000 0.997 169 E CA 1.042 57.441 56.400 -0.002 0.000 0.801 169 E CB -0.052 29.640 29.700 -0.012 0.000 0.746 169 E HN 0.337 nan 8.360 nan 0.000 0.450 170 K N 0.505 120.914 120.400 0.015 0.000 2.097 170 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 170 K C 2.071 178.738 176.600 0.112 0.000 1.049 170 K CA 1.116 57.424 56.287 0.034 0.000 0.933 170 K CB -0.436 32.084 32.500 0.032 0.000 0.717 170 K HN 0.112 nan 8.250 nan 0.000 0.442 171 A N 1.415 124.292 122.820 0.095 0.000 1.877 171 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 171 A C 2.319 180.005 177.584 0.169 0.000 1.186 171 A CA 1.147 53.263 52.037 0.132 0.000 0.620 171 A CB -0.677 18.330 19.000 0.010 0.000 0.822 171 A HN 0.197 nan 8.150 nan 0.000 0.443 172 L N -0.296 120.980 121.223 0.088 0.000 2.265 172 L HA -0.201 4.139 4.340 -0.001 0.000 0.215 172 L C 2.322 179.235 176.870 0.071 0.000 1.117 172 L CA 1.217 56.100 54.840 0.072 0.000 0.782 172 L CB -0.593 41.482 42.059 0.026 0.000 0.914 172 L HN 0.483 nan 8.230 nan 0.000 0.441 173 E N -0.609 119.617 120.200 0.044 0.000 2.267 173 E HA -0.234 4.116 4.350 -0.001 0.000 0.197 173 E C 1.365 177.926 176.600 -0.065 0.000 0.998 173 E CA 1.136 57.511 56.400 -0.041 0.000 0.830 173 E CB -0.097 29.530 29.700 -0.121 0.000 0.751 173 E HN 0.561 nan 8.360 nan 0.000 0.491 174 Y N 0.885 121.195 120.300 0.016 0.000 2.502 174 Y HA -0.022 4.528 4.550 -0.001 0.000 0.295 174 Y C 2.097 178.042 175.900 0.075 0.000 1.193 174 Y CA 0.247 58.385 58.100 0.064 0.000 1.295 174 Y CB 0.030 38.544 38.460 0.090 0.000 1.059 174 Y HN 0.082 nan 8.280 nan 0.000 0.514 175 E N 0.684 120.973 120.200 0.149 0.000 2.049 175 E HA -0.280 4.069 4.350 -0.001 0.000 0.198 175 E C 1.509 178.100 176.600 -0.014 0.000 1.007 175 E CA 1.762 58.215 56.400 0.089 0.000 0.809 175 E CB 0.041 29.790 29.700 0.083 0.000 0.749 175 E HN 0.444 nan 8.360 nan 0.000 0.450 176 N N -0.296 118.401 118.700 -0.007 0.000 2.166 176 N HA -0.179 4.561 4.740 -0.001 0.000 0.186 176 N C 1.610 177.127 175.510 0.011 0.000 1.019 176 N CA 1.013 54.036 53.050 -0.046 0.000 0.856 176 N CB -0.623 37.850 38.487 -0.023 0.000 0.993 176 N HN 0.312 nan 8.380 nan 0.000 0.426 177 Y N 1.605 121.882 120.300 -0.038 0.000 2.181 177 Y HA -0.055 4.494 4.550 -0.001 0.000 0.288 177 Y C 2.103 177.986 175.900 -0.029 0.000 1.146 177 Y CA 1.136 59.240 58.100 0.007 0.000 1.164 177 Y CB -0.453 38.079 38.460 0.120 0.000 0.982 177 Y HN -0.028 nan 8.280 nan 0.000 0.515 178 I N -0.022 120.510 120.570 -0.064 0.000 2.226 178 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 178 I C 2.502 178.468 176.117 -0.252 0.000 1.100 178 I CA 1.425 62.620 61.300 -0.174 0.000 1.374 178 I CB -0.430 37.570 38.000 -0.000 0.000 1.057 178 I HN 0.115 nan 8.210 nan 0.000 0.413 179 K N 0.781 120.968 120.400 -0.355 0.000 2.020 179 K HA -0.246 4.073 4.320 -0.001 0.000 0.212 179 K C 2.023 178.472 176.600 -0.250 0.000 1.050 179 K CA 1.883 57.896 56.287 -0.456 0.000 0.929 179 K CB -0.276 31.903 32.500 -0.534 0.000 0.714 179 K HN 0.418 nan 8.250 nan 0.000 0.443 180 E N 0.579 120.656 120.200 -0.205 0.000 2.085 180 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 180 E C 2.088 178.573 176.600 -0.192 0.000 0.994 180 E CA 1.155 57.469 56.400 -0.144 0.000 0.801 180 E CB -0.194 29.466 29.700 -0.067 0.000 0.743 180 E HN 0.301 nan 8.360 nan 0.000 0.453 181 I N 0.568 120.915 120.570 -0.371 0.000 2.163 181 I HA -0.271 3.899 4.170 -0.001 0.000 0.243 181 I C 2.333 178.348 176.117 -0.170 0.000 1.085 181 I CA 0.881 61.891 61.300 -0.483 0.000 1.347 181 I CB -0.272 37.261 38.000 -0.777 0.000 1.044 181 I HN -0.000 nan 8.210 nan 0.000 0.408 182 V N 0.528 120.377 119.914 -0.109 0.000 2.490 182 V HA -0.261 3.858 4.120 -0.001 0.000 0.250 182 V C 2.313 178.373 176.094 -0.057 0.000 1.061 182 V CA 1.840 64.121 62.300 -0.033 0.000 1.064 182 V CB -0.599 31.204 31.823 -0.034 0.000 0.670 182 V HN 0.420 nan 8.190 nan 0.000 0.461 183 E N -0.242 119.924 120.200 -0.057 0.000 2.072 183 E HA -0.214 4.135 4.350 -0.001 0.000 0.190 183 E C 1.977 178.592 176.600 0.025 0.000 0.982 183 E CA 1.314 57.697 56.400 -0.028 0.000 0.803 183 E CB -0.126 29.553 29.700 -0.035 0.000 0.755 183 E HN 0.623 nan 8.360 nan 0.000 0.453 184 D N -0.750 119.682 120.400 0.053 0.000 2.144 184 D HA -0.132 4.508 4.640 -0.001 0.000 0.200 184 D C -0.371 176.085 176.300 0.259 0.000 0.978 184 D CA 0.697 54.776 54.000 0.132 0.000 0.833 184 D CB 0.220 41.108 40.800 0.147 0.000 0.961 184 D HN -0.014 nan 8.370 nan 0.000 0.470 185 F N 0.859 120.848 119.950 0.065 0.000 2.500 185 F HA 0.274 4.800 4.527 -0.001 0.000 0.349 185 F C -0.928 174.950 175.800 0.131 0.000 1.127 185 F CA -1.840 56.245 58.000 0.141 0.000 0.998 185 F CB 1.305 40.436 39.000 0.219 0.000 1.237 185 F HN -0.314 nan 8.300 nan 0.000 0.439 186 D N 7.165 127.585 120.400 0.033 0.000 2.688 186 D HA 0.086 4.726 4.640 -0.001 0.000 0.228 186 D C -0.106 175.941 176.300 -0.421 0.000 1.116 186 D CA -0.182 53.688 54.000 -0.217 0.000 1.023 186 D CB -0.798 39.957 40.800 -0.076 0.000 1.100 186 D HN 0.251 nan 8.370 nan 0.000 0.487 187 F N -0.380 119.092 119.950 -0.798 0.000 2.506 187 F HA 0.284 4.810 4.527 -0.001 0.000 0.351 187 F C 1.163 176.887 175.800 -0.126 0.000 1.136 187 F CA -0.459 57.043 58.000 -0.830 0.000 1.298 187 F CB 0.768 39.139 39.000 -1.048 0.000 1.145 187 F HN -0.090 nan 8.300 nan 0.000 0.593 188 Q N 1.445 121.290 119.800 0.075 0.000 2.378 188 Q HA 0.138 4.477 4.340 -0.001 0.000 0.216 188 Q C -0.493 175.405 176.000 -0.169 0.000 0.892 188 Q CA 0.304 56.153 55.803 0.075 0.000 0.931 188 Q CB -0.050 28.703 28.738 0.025 0.000 1.086 188 Q HN 0.898 nan 8.270 nan 0.000 0.528 189 N N -1.363 117.260 118.700 -0.129 0.000 2.853 189 N HA 0.460 5.200 4.740 -0.001 0.000 0.258 189 N C -1.459 174.033 175.510 -0.030 0.000 1.444 189 N CA -0.888 51.900 53.050 -0.437 0.000 0.837 189 N CB 1.911 39.571 38.487 -1.378 0.000 1.489 189 N HN -0.176 nan 8.380 nan 0.000 0.529 190 V N -0.218 119.622 119.914 -0.124 0.000 2.851 190 V HA 0.614 4.734 4.120 -0.001 0.000 0.307 190 V C -1.541 174.373 176.094 -0.300 0.000 1.129 190 V CA -0.759 61.404 62.300 -0.229 0.000 0.932 190 V CB 1.463 33.182 31.823 -0.173 0.000 1.024 190 V HN 0.709 nan 8.190 nan 0.000 0.426 191 I N 6.592 126.914 120.570 -0.412 0.000 2.389 191 I HA 0.480 4.649 4.170 -0.001 0.000 0.288 191 I C -1.082 174.797 176.117 -0.397 0.000 0.999 191 I CA -0.340 60.805 61.300 -0.258 0.000 1.129 191 I CB 1.680 39.580 38.000 -0.166 0.000 1.288 191 I HN 0.436 nan 8.210 nan 0.000 0.444 192 F N 6.363 126.260 119.950 -0.087 0.000 2.404 192 F HA 0.582 5.109 4.527 -0.001 0.000 0.339 192 F C -0.035 175.731 175.800 -0.057 0.000 1.105 192 F CA -0.503 57.443 58.000 -0.091 0.000 1.087 192 F CB 1.251 40.185 39.000 -0.109 0.000 1.143 192 F HN 0.157 nan 8.300 nan 0.000 0.491 193 L N 2.609 123.906 121.223 0.124 0.000 2.385 193 L HA 0.901 5.240 4.340 -0.001 0.000 0.273 193 L C -0.050 176.857 176.870 0.062 0.000 0.990 193 L CA -0.614 54.277 54.840 0.086 0.000 0.821 193 L CB 2.074 44.156 42.059 0.038 0.000 1.279 193 L HN 0.789 nan 8.230 nan 0.000 0.412 194 G N 0.497 109.333 108.800 0.060 0.000 2.673 194 G HA2 0.500 4.459 3.960 -0.001 0.000 0.292 194 G HA3 0.500 4.459 3.960 -0.001 0.000 0.292 194 G C -2.027 172.892 174.900 0.033 0.000 1.450 194 G CA -0.346 44.765 45.100 0.017 0.000 0.837 194 G HN 0.400 nan 8.290 nan 0.000 0.505 195 S N -0.791 114.919 115.700 0.017 0.000 2.568 195 S HA 0.775 5.244 4.470 -0.001 0.000 0.302 195 S C 1.075 175.702 174.600 0.046 0.000 1.082 195 S CA 1.251 59.472 58.200 0.035 0.000 1.009 195 S CB 0.988 64.232 63.200 0.074 0.000 1.069 195 S HN 2.599 nan 8.310 nan 0.000 0.500 196 G N 3.221 112.058 108.800 0.061 0.000 2.622 196 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.307 196 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.307 196 G C 0.786 175.711 174.900 0.041 0.000 1.226 196 G CA 0.564 45.696 45.100 0.054 0.000 0.997 196 G HN 0.894 nan 8.290 nan 0.000 0.551 197 L N 0.610 121.827 121.223 -0.010 0.000 2.265 197 L HA 0.098 4.438 4.340 -0.001 0.000 0.215 197 L C 2.817 179.611 176.870 -0.126 0.000 1.117 197 L CA 0.802 55.603 54.840 -0.064 0.000 0.782 197 L CB -0.424 41.605 42.059 -0.051 0.000 0.914 197 L HN 0.409 nan 8.230 nan 0.000 0.441 198 L N -1.816 119.330 121.223 -0.128 0.000 2.478 198 L HA -0.159 4.181 4.340 -0.001 0.000 0.223 198 L C 2.428 179.242 176.870 -0.094 0.000 1.140 198 L CA 0.256 54.976 54.840 -0.200 0.000 0.842 198 L CB -0.424 41.463 42.059 -0.287 0.000 0.953 198 L HN 0.220 nan 8.230 nan 0.000 0.452 199 Y N 2.153 122.356 120.300 -0.162 0.000 2.133 199 Y HA -0.105 4.444 4.550 -0.001 0.000 0.287 199 Y C -0.527 175.234 175.900 -0.231 0.000 1.134 199 Y CA 0.948 58.952 58.100 -0.161 0.000 1.133 199 Y CB -1.548 36.848 38.460 -0.106 0.000 0.987 199 Y HN 0.084 nan 8.280 nan 0.000 0.502 200 P HA -0.169 nan 4.420 nan 0.000 0.218 200 P C 2.045 179.083 177.300 -0.436 0.000 1.148 200 P CA 1.980 64.773 63.100 -0.512 0.000 0.822 200 P CB -0.056 31.486 31.700 -0.263 0.000 0.784 201 V N 0.346 120.060 119.914 -0.333 0.000 2.287 201 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 201 V C 2.498 178.336 176.094 -0.427 0.000 1.053 201 V CA 2.281 64.368 62.300 -0.355 0.000 1.027 201 V CB -1.802 29.856 31.823 -0.274 0.000 0.646 201 V HN 0.118 nan 8.190 nan 0.000 0.447 202 A N -0.093 122.520 122.820 -0.346 0.000 1.883 202 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 202 A C 2.237 179.520 177.584 -0.502 0.000 1.186 202 A CA 2.082 53.938 52.037 -0.302 0.000 0.624 202 A CB -0.624 18.340 19.000 -0.061 0.000 0.822 202 A HN 0.508 nan 8.150 nan 0.000 0.444 203 L N -1.012 119.776 121.223 -0.725 0.000 2.046 203 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 203 L C 2.692 178.985 176.870 -0.963 0.000 1.077 203 L CA 1.845 56.037 54.840 -1.081 0.000 0.747 203 L CB -0.446 40.508 42.059 -1.842 0.000 0.896 203 L HN 0.551 nan 8.230 nan 0.000 0.432 204 E N 0.469 120.228 120.200 -0.734 0.000 2.072 204 E HA -0.172 4.178 4.350 -0.001 0.000 0.190 204 E C 2.125 178.462 176.600 -0.438 0.000 0.982 204 E CA 1.379 57.543 56.400 -0.394 0.000 0.803 204 E CB -0.123 29.221 29.700 -0.594 0.000 0.755 204 E HN 0.329 nan 8.360 nan 0.000 0.453 205 A N 0.166 122.600 122.820 -0.645 0.000 1.908 205 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 205 A C 2.498 179.599 177.584 -0.805 0.000 1.181 205 A CA 2.144 53.647 52.037 -0.890 0.000 0.627 205 A CB -1.213 16.859 19.000 -1.546 0.000 0.818 205 A HN 0.350 nan 8.150 nan 0.000 0.445 206 S N -0.942 114.377 115.700 -0.636 0.000 2.368 206 S HA -0.140 4.329 4.470 -0.001 0.000 0.225 206 S C 1.909 176.513 174.600 0.007 0.000 1.030 206 S CA 1.498 59.632 58.200 -0.110 0.000 0.999 206 S CB -0.444 62.751 63.200 -0.007 0.000 0.844 206 S HN 0.498 nan 8.310 nan 0.000 0.459 207 L N 1.913 123.129 121.223 -0.012 0.000 2.046 207 L HA 0.066 4.406 4.340 -0.001 0.000 0.208 207 L C 1.025 177.923 176.870 0.046 0.000 1.077 207 L CA 1.570 56.471 54.840 0.101 0.000 0.747 207 L CB -0.730 41.473 42.059 0.239 0.000 0.896 207 L HN 0.080 nan 8.230 nan 0.000 0.432 214 I N -0.187 120.461 120.570 0.130 0.000 6.347 214 I HA -0.228 3.942 4.170 -0.001 0.000 0.126 214 I C -0.203 176.057 176.117 0.239 0.000 1.576 214 I CA 1.111 62.498 61.300 0.145 0.000 2.463 214 I CB -2.542 35.500 38.000 0.071 0.000 2.990 214 I HN 0.468 nan 8.210 nan 0.000 0.281 215 F N 2.133 122.141 119.950 0.097 0.000 2.579 215 F HA 0.628 5.155 4.527 -0.000 0.000 0.324 215 F C -0.268 175.681 175.800 0.248 0.000 1.058 215 F CA -1.200 56.883 58.000 0.138 0.000 0.944 215 F CB 1.334 40.398 39.000 0.106 0.000 1.245 215 F HN 0.164 nan 8.300 nan 0.000 0.477 216 W N 5.384 126.293 121.300 -0.651 0.000 2.546 216 W HA 0.470 5.129 4.660 -0.002 0.000 0.323 216 W C -0.975 175.441 176.519 -0.172 0.000 1.272 216 W CA -0.636 56.484 57.345 -0.373 0.000 1.404 216 W CB 0.221 29.431 29.460 -0.415 0.000 1.411 216 W HN 0.357 nan 8.180 nan 0.000 0.480 217 S N 5.022 120.976 115.700 0.424 0.000 2.538 217 S HA 0.590 5.060 4.470 -0.001 0.000 0.288 217 S C -0.968 173.815 174.600 0.305 0.000 1.108 217 S CA -0.572 57.829 58.200 0.335 0.000 0.971 217 S CB 1.194 64.662 63.200 0.446 0.000 1.041 217 S HN 0.506 nan 8.310 nan 0.000 0.483 218 E N 1.291 121.613 120.200 0.203 0.000 2.336 218 E HA 0.763 5.112 4.350 -0.001 0.000 0.267 218 E C -1.181 175.418 176.600 -0.001 0.000 0.906 218 E CA -1.273 55.199 56.400 0.119 0.000 0.781 218 E CB 2.155 32.008 29.700 0.255 0.000 1.261 218 E HN 0.641 nan 8.360 nan 0.000 0.436 219 A N 1.833 124.444 122.820 -0.349 0.000 2.427 219 A HA 0.681 5.000 4.320 -0.001 0.000 0.298 219 A C -1.894 175.226 177.584 -0.774 0.000 1.036 219 A CA -0.507 51.334 52.037 -0.326 0.000 0.701 219 A CB 0.734 19.606 19.000 -0.214 0.000 1.250 219 A HN 0.534 nan 8.150 nan 0.000 0.412 220 Y N 0.739 121.087 120.300 0.080 0.000 2.553 220 Y HA 0.561 5.110 4.550 -0.001 0.000 0.347 220 Y C -2.546 173.284 175.900 -0.116 0.000 1.019 220 Y CA -2.536 55.530 58.100 -0.056 0.000 1.032 220 Y CB 1.961 40.291 38.460 -0.215 0.000 1.284 220 Y HN 0.452 nan 8.280 nan 0.000 0.466 221 P HA 0.051 nan 4.420 nan 0.000 0.268 221 P C 0.614 177.868 177.300 -0.076 0.000 1.204 221 P CA 0.470 63.364 63.100 -0.342 0.000 0.768 221 P CB 0.754 32.177 31.700 -0.462 0.000 0.842 222 T N 2.322 116.815 114.554 -0.101 0.000 2.567 222 T HA -0.256 4.094 4.350 -0.001 0.000 0.261 222 T C 1.099 175.647 174.700 -0.253 0.000 1.123 222 T CA 1.998 63.957 62.100 -0.235 0.000 1.166 222 T CB -0.997 67.578 68.868 -0.489 0.000 0.860 222 T HN 0.379 nan 8.240 nan 0.000 0.436 223 F N 0.858 120.906 119.950 0.164 0.000 2.743 223 F HA 0.269 4.795 4.527 -0.001 0.000 0.297 223 F C 2.240 178.170 175.800 0.217 0.000 1.131 223 F CA -0.012 58.094 58.000 0.178 0.000 1.426 223 F CB -0.402 38.752 39.000 0.256 0.000 1.116 223 F HN 0.122 nan 8.300 nan 0.000 0.583 224 E N 0.652 121.032 120.200 0.300 0.000 2.204 224 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 224 E C 2.262 179.070 176.600 0.346 0.000 0.989 224 E CA 0.656 57.241 56.400 0.309 0.000 0.824 224 E CB -0.452 29.302 29.700 0.090 0.000 0.756 224 E HN 0.164 nan 8.360 nan 0.000 0.477 225 V N 0.735 120.757 119.914 0.180 0.000 2.568 225 V HA -0.263 3.857 4.120 -0.001 0.000 0.253 225 V C 2.008 178.225 176.094 0.204 0.000 1.072 225 V CA 2.071 64.446 62.300 0.126 0.000 1.084 225 V CB -0.329 31.622 31.823 0.212 0.000 0.676 225 V HN 0.293 nan 8.190 nan 0.000 0.469 226 R N -0.909 119.656 120.500 0.109 0.000 2.189 226 R HA -0.049 4.290 4.340 -0.001 0.000 0.223 226 R C 0.865 177.054 176.300 -0.186 0.000 1.092 226 R CA 0.761 56.783 56.100 -0.131 0.000 0.989 226 R CB -0.275 29.860 30.300 -0.274 0.000 0.876 226 R HN 0.658 nan 8.270 nan 0.000 0.457 227 H N -0.090 119.016 119.070 0.060 0.000 2.768 227 H HA 0.141 4.696 4.556 -0.001 0.000 0.219 227 H C 1.093 176.279 175.328 -0.237 0.000 1.898 227 H CA 0.599 56.631 56.048 -0.027 0.000 1.313 227 H CB 0.369 30.164 29.762 0.054 0.000 1.701 227 H HN 0.496 nan 8.280 nan 0.000 0.534 228 G N 0.942 109.636 108.800 -0.178 0.000 2.358 228 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.224 228 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.224 228 G C 0.887 175.614 174.900 -0.288 0.000 1.073 228 G CA 0.194 45.117 45.100 -0.293 0.000 0.635 228 G HN 0.444 nan 8.290 nan 0.000 0.509 229 F N 2.510 122.401 119.950 -0.098 0.000 2.269 229 F HA 0.058 4.585 4.527 0.000 0.000 0.301 229 F C 2.634 178.417 175.800 -0.027 0.000 1.082 229 F CA 1.805 59.716 58.000 -0.149 0.000 1.360 229 F CB -0.200 38.429 39.000 -0.617 0.000 1.041 229 F HN 0.489 nan 8.300 nan 0.000 0.512 230 K N 1.060 121.546 120.400 0.142 0.000 2.442 230 K HA 0.024 4.344 4.320 -0.001 0.000 0.198 230 K C 2.004 178.681 176.600 0.129 0.000 1.042 230 K CA 0.992 57.384 56.287 0.176 0.000 0.958 230 K CB -0.589 31.885 32.500 -0.043 0.000 0.766 230 K HN 0.162 nan 8.250 nan 0.000 0.474 231 A N 2.128 124.991 122.820 0.071 0.000 2.032 231 A HA -0.128 4.192 4.320 -0.001 0.000 0.221 231 A C 2.012 179.662 177.584 0.111 0.000 1.165 231 A CA 1.594 53.668 52.037 0.062 0.000 0.645 231 A CB -0.662 18.360 19.000 0.036 0.000 0.807 231 A HN 0.579 nan 8.150 nan 0.000 0.453 232 I N -3.106 117.559 120.570 0.159 0.000 3.793 232 I HA 0.463 4.632 4.170 -0.001 0.000 0.315 232 I C 0.806 176.959 176.117 0.059 0.000 1.275 232 I CA -0.293 61.109 61.300 0.170 0.000 1.214 232 I CB -0.444 37.755 38.000 0.331 0.000 1.018 232 I HN 0.133 nan 8.210 nan 0.000 0.439 233 A N 1.796 124.683 122.820 0.113 0.000 2.252 233 A HA 0.664 4.984 4.320 -0.001 0.000 0.309 233 A C -0.379 177.272 177.584 0.112 0.000 1.285 233 A CA -0.266 51.837 52.037 0.109 0.000 0.900 233 A CB 0.053 19.241 19.000 0.314 0.000 1.157 233 A HN 0.523 nan 8.150 nan 0.000 0.536 234 D N 0.851 121.294 120.400 0.073 0.000 3.076 234 D HA 0.172 4.811 4.640 -0.001 0.000 0.301 234 D C 0.925 177.290 176.300 0.109 0.000 1.260 234 D CA 0.085 54.136 54.000 0.086 0.000 1.027 234 D CB -0.126 40.717 40.800 0.073 0.000 1.370 234 D HN 0.303 nan 8.370 nan 0.000 0.602 235 E N -0.071 120.195 120.200 0.111 0.000 2.333 235 E HA -0.149 4.201 4.350 -0.001 0.000 0.198 235 E C 0.048 176.820 176.600 0.286 0.000 1.007 235 E CA 0.880 57.367 56.400 0.146 0.000 0.845 235 E CB -0.551 29.213 29.700 0.107 0.000 0.766 235 E HN 0.379 nan 8.360 nan 0.000 0.507 236 N N 0.861 119.699 118.700 0.231 0.000 2.235 236 N HA 0.054 4.793 4.740 -0.001 0.000 0.209 236 N C -0.493 175.109 175.510 0.153 0.000 1.122 236 N CA 0.182 53.368 53.050 0.227 0.000 0.845 236 N CB 0.944 39.492 38.487 0.102 0.000 1.004 236 N HN 0.019 nan 8.380 nan 0.000 0.499 237 T N 1.503 116.179 114.554 0.203 0.000 2.767 237 T HA 0.315 4.665 4.350 -0.001 0.000 0.284 237 T C -0.134 174.672 174.700 0.177 0.000 0.973 237 T CA -0.499 61.630 62.100 0.048 0.000 0.996 237 T CB 1.864 70.694 68.868 -0.064 0.000 0.927 237 T HN -0.046 nan 8.240 nan 0.000 0.456 238 L N 5.146 126.332 121.223 -0.060 0.000 2.276 238 L HA 0.564 4.903 4.340 -0.001 0.000 0.286 238 L C -0.763 175.879 176.870 -0.381 0.000 1.061 238 L CA -0.279 54.447 54.840 -0.189 0.000 0.807 238 L CB 0.852 42.430 42.059 -0.801 0.000 1.177 238 L HN 0.422 nan 8.230 nan 0.000 0.429 239 V N 6.189 125.898 119.914 -0.342 0.000 2.370 239 V HA 0.367 4.486 4.120 -0.001 0.000 0.283 239 V C -0.270 175.605 176.094 -0.365 0.000 1.023 239 V CA -0.673 61.343 62.300 -0.475 0.000 0.857 239 V CB 1.580 32.975 31.823 -0.714 0.000 0.985 239 V HN 0.499 nan 8.190 nan 0.000 0.443 240 V N 6.796 126.465 119.914 -0.408 0.000 2.277 240 V HA 0.332 4.451 4.120 -0.001 0.000 0.269 240 V C 0.028 176.072 176.094 -0.083 0.000 1.036 240 V CA -0.227 61.923 62.300 -0.250 0.000 0.821 240 V CB 1.027 32.646 31.823 -0.340 0.000 1.052 240 V HN 0.672 nan 8.190 nan 0.000 0.462 244 Q N 1.054 120.886 119.800 0.054 0.000 2.165 244 Q HA 0.114 4.454 4.340 -0.001 0.000 0.197 244 Q C 0.411 176.464 176.000 0.087 0.000 0.952 244 Q CA 1.168 57.038 55.803 0.112 0.000 0.848 244 Q CB 0.016 28.809 28.738 0.091 0.000 0.931 244 Q HN 0.814 nan 8.270 nan 0.000 0.470 245 E N 1.024 121.274 120.200 0.083 0.000 2.222 245 E HA 0.566 4.915 4.350 -0.001 0.000 0.267 245 E C -1.256 175.420 176.600 0.127 0.000 0.884 245 E CA -0.729 55.736 56.400 0.108 0.000 0.764 245 E CB 2.019 31.795 29.700 0.127 0.000 1.169 245 E HN 0.122 nan 8.360 nan 0.000 0.413 246 L N 3.341 124.658 121.223 0.156 0.000 2.334 246 L HA 0.656 4.995 4.340 -0.001 0.000 0.276 246 L C -0.489 176.737 176.870 0.593 0.000 1.014 246 L CA -0.973 53.994 54.840 0.211 0.000 0.815 246 L CB 0.974 43.124 42.059 0.151 0.000 1.268 246 L HN 0.689 nan 8.230 nan 0.000 0.428 247 F N -0.865 119.462 119.950 0.629 0.000 2.726 247 F HA 0.487 5.013 4.527 -0.001 0.000 0.324 247 F C 0.905 176.892 175.800 0.312 0.000 1.140 247 F CA -0.907 57.322 58.000 0.383 0.000 0.964 247 F CB 1.078 40.197 39.000 0.198 0.000 1.399 247 F HN 0.386 nan 8.300 nan 0.000 0.491 248 E N 0.600 120.887 120.200 0.144 0.000 2.219 248 E HA -0.163 4.187 4.350 -0.001 0.000 0.198 248 E C 1.318 177.831 176.600 -0.144 0.000 0.998 248 E CA 2.508 58.893 56.400 -0.025 0.000 0.818 248 E CB -0.283 29.489 29.700 0.119 0.000 0.741 248 E HN 0.645 nan 8.360 nan 0.000 0.477 249 W N 0.473 121.316 121.300 -0.760 0.000 2.388 249 W HA -0.079 4.581 4.660 0.000 0.000 0.294 249 W C 2.307 178.576 176.519 -0.418 0.000 1.212 249 W CA 1.349 58.250 57.345 -0.741 0.000 1.271 249 W CB -0.919 27.778 29.460 -1.272 0.000 1.126 249 W HN 0.340 nan 8.180 nan 0.000 0.535 250 H N -0.285 118.743 119.070 -0.069 0.000 2.389 250 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 250 H C 1.996 177.239 175.328 -0.141 0.000 1.081 250 H CA 1.674 57.773 56.048 0.084 0.000 1.345 250 H CB -0.358 29.539 29.762 0.225 0.000 1.393 250 H HN 0.210 nan 8.280 nan 0.000 0.520 251 K N 1.688 121.774 120.400 -0.524 0.000 2.026 251 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 251 K C 2.089 178.521 176.600 -0.279 0.000 1.048 251 K CA 1.317 57.141 56.287 -0.772 0.000 0.929 251 K CB 0.129 31.998 32.500 -1.052 0.000 0.713 251 K HN 0.143 nan 8.250 nan 0.000 0.439 252 K N 0.382 120.651 120.400 -0.218 0.000 2.097 252 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 252 K C 2.135 178.667 176.600 -0.114 0.000 1.049 252 K CA 1.229 57.416 56.287 -0.167 0.000 0.933 252 K CB -0.182 32.186 32.500 -0.220 0.000 0.717 252 K HN 0.123 nan 8.250 nan 0.000 0.442 253 L N 0.885 122.088 121.223 -0.032 0.000 2.056 253 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 253 L C 2.023 178.969 176.870 0.127 0.000 1.078 253 L CA 1.315 56.177 54.840 0.036 0.000 0.749 253 L CB -0.237 41.941 42.059 0.199 0.000 0.901 253 L HN -0.124 nan 8.230 nan 0.000 0.433 254 V N 0.393 120.406 119.914 0.164 0.000 2.332 254 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 254 V C 2.397 178.565 176.094 0.123 0.000 1.055 254 V CA 2.012 64.434 62.300 0.203 0.000 1.038 254 V CB -0.862 31.082 31.823 0.202 0.000 0.651 254 V HN 0.534 nan 8.190 nan 0.000 0.450 255 N N -0.318 118.400 118.700 0.029 0.000 2.188 255 N HA -0.164 4.575 4.740 -0.001 0.000 0.184 255 N C 1.920 177.404 175.510 -0.045 0.000 1.018 255 N CA 1.370 54.413 53.050 -0.012 0.000 0.858 255 N CB -0.173 38.285 38.487 -0.049 0.000 0.989 255 N HN 0.638 nan 8.380 nan 0.000 0.426 256 E N -0.218 119.919 120.200 -0.106 0.000 2.051 256 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 256 E C 1.430 177.909 176.600 -0.202 0.000 0.991 256 E CA 0.888 57.166 56.400 -0.204 0.000 0.799 256 E CB -0.035 29.468 29.700 -0.329 0.000 0.748 256 E HN 0.181 nan 8.360 nan 0.000 0.449 257 F N 1.263 121.196 119.950 -0.028 0.000 2.134 257 F HA -0.097 4.430 4.527 -0.001 0.000 0.299 257 F C 2.305 178.088 175.800 -0.028 0.000 1.097 257 F CA 1.185 59.172 58.000 -0.023 0.000 1.264 257 F CB -0.187 38.805 39.000 -0.014 0.000 1.001 257 F HN -0.077 nan 8.300 nan 0.000 0.479 258 K N -0.208 120.276 120.400 0.140 0.000 2.147 258 K HA -0.115 4.205 4.320 -0.001 0.000 0.205 258 K C 2.407 179.019 176.600 0.020 0.000 1.049 258 K CA 1.122 57.442 56.287 0.054 0.000 0.936 258 K CB -0.862 31.651 32.500 0.022 0.000 0.722 258 K HN 0.373 nan 8.250 nan 0.000 0.446 259 G N 1.395 110.195 108.800 -0.001 0.000 2.432 259 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 259 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 259 G C 1.136 176.031 174.900 -0.010 0.000 1.135 259 G CA 0.432 45.519 45.100 -0.021 0.000 0.767 259 G HN 0.378 nan 8.290 nan 0.000 0.550 260 Q N -0.729 119.078 119.800 0.011 0.000 2.403 260 Q HA 0.265 4.604 4.340 -0.001 0.000 0.203 260 Q C 0.912 176.944 176.000 0.053 0.000 0.932 260 Q CA -0.109 55.714 55.803 0.034 0.000 0.945 260 Q CB 0.329 29.102 28.738 0.058 0.000 1.045 260 Q HN 0.432 nan 8.270 nan 0.000 0.511 261 R N -1.666 118.859 120.500 0.041 0.000 3.840 261 R HA -0.163 4.177 4.340 -0.001 0.000 0.464 261 R C -0.068 176.253 176.300 0.035 0.000 0.986 261 R CA 0.407 56.523 56.100 0.026 0.000 1.305 261 R CB -2.213 28.103 30.300 0.027 0.000 1.950 261 R HN 0.312 nan 8.270 nan 0.000 0.526 262 A N 1.631 124.499 122.820 0.080 0.000 2.466 262 A HA 0.411 4.731 4.320 -0.001 0.000 0.238 262 A C 0.429 178.009 177.584 -0.007 0.000 1.074 262 A CA 0.224 52.309 52.037 0.080 0.000 0.774 262 A CB 0.300 19.371 19.000 0.119 0.000 1.015 262 A HN 0.241 nan 8.150 nan 0.000 0.498 263 R N 0.079 120.550 120.500 -0.049 0.000 2.598 263 R HA 0.592 4.931 4.340 -0.001 0.000 0.279 263 R C -1.399 174.874 176.300 -0.046 0.000 0.984 263 R CA -0.695 55.317 56.100 -0.146 0.000 0.999 263 R CB 1.785 31.843 30.300 -0.404 0.000 1.114 263 R HN 0.429 nan 8.270 nan 0.000 0.493 264 V N 3.574 123.454 119.914 -0.056 0.000 2.487 264 V HA 0.241 4.361 4.120 -0.001 0.000 0.298 264 V C -0.870 175.258 176.094 0.058 0.000 1.028 264 V CA -0.884 61.402 62.300 -0.023 0.000 0.860 264 V CB 1.710 33.537 31.823 0.007 0.000 0.991 264 V HN 0.462 nan 8.190 nan 0.000 0.427 265 L N 6.630 127.897 121.223 0.074 0.000 2.257 265 L HA 0.626 4.965 4.340 -0.001 0.000 0.290 265 L C -0.746 176.153 176.870 0.048 0.000 1.044 265 L CA -0.190 54.721 54.840 0.118 0.000 0.810 265 L CB 1.145 43.225 42.059 0.035 0.000 1.193 265 L HN 0.631 nan 8.230 nan 0.000 0.425 266 L N 6.933 128.194 121.223 0.062 0.000 2.264 266 L HA 0.573 4.913 4.340 -0.001 0.000 0.289 266 L C -0.791 176.086 176.870 0.012 0.000 1.044 266 L CA 0.118 54.981 54.840 0.039 0.000 0.807 266 L CB 0.701 42.779 42.059 0.031 0.000 1.192 266 L HN 0.578 nan 8.230 nan 0.000 0.425 267 I N 5.153 125.742 120.570 0.031 0.000 2.339 267 I HA 0.556 4.726 4.170 -0.001 0.000 0.290 267 I C -0.140 176.019 176.117 0.069 0.000 0.994 267 I CA -0.147 61.147 61.300 -0.010 0.000 1.191 267 I CB 1.398 39.414 38.000 0.027 0.000 1.343 267 I HN 0.772 nan 8.210 nan 0.000 0.458 268 S N 2.391 118.059 115.700 -0.054 0.000 2.638 268 S HA 0.415 4.885 4.470 -0.001 0.000 0.274 268 S C -0.193 174.376 174.600 -0.051 0.000 1.157 268 S CA -0.986 57.232 58.200 0.030 0.000 0.826 268 S CB 1.641 64.829 63.200 -0.020 0.000 1.139 268 S HN 0.607 nan 8.310 nan 0.000 0.474 269 N N 0.016 118.746 118.700 0.050 0.000 2.412 269 N HA 0.233 4.973 4.740 -0.001 0.000 0.184 269 N C -0.443 175.071 175.510 0.007 0.000 1.101 269 N CA 0.203 53.268 53.050 0.024 0.000 0.881 269 N CB 0.380 38.927 38.487 0.100 0.000 0.969 269 N HN 0.409 nan 8.380 nan 0.000 0.459 270 S N 0.134 115.830 115.700 -0.007 0.000 2.538 270 S HA 0.187 4.657 4.470 -0.001 0.000 0.288 270 S C -0.914 173.651 174.600 -0.057 0.000 1.108 270 S CA -0.737 57.453 58.200 -0.017 0.000 0.971 270 S CB 2.130 65.329 63.200 -0.002 0.000 1.041 270 S HN 0.110 nan 8.310 nan 0.000 0.483 271 Q N 2.497 122.264 119.800 -0.054 0.000 2.274 271 Q HA 0.109 4.449 4.340 -0.001 0.000 0.280 271 Q C -0.984 174.933 176.000 -0.138 0.000 1.047 271 Q CA 0.557 56.311 55.803 -0.082 0.000 0.907 271 Q CB 0.326 29.032 28.738 -0.053 0.000 1.171 271 Q HN 0.439 nan 8.270 nan 0.000 0.381 272 Q N 3.132 122.787 119.800 -0.242 0.000 2.268 272 Q HA 0.208 4.548 4.340 -0.001 0.000 0.266 272 Q C -1.448 174.235 176.000 -0.529 0.000 1.006 272 Q CA -0.576 54.957 55.803 -0.449 0.000 0.824 272 Q CB 2.025 30.322 28.738 -0.736 0.000 1.306 272 Q HN 0.639 nan 8.270 nan 0.000 0.424 273 E N 3.006 123.000 120.200 -0.344 0.000 1.986 273 E HA 0.206 4.556 4.350 -0.001 0.000 0.264 273 E C -0.167 176.460 176.600 0.044 0.000 1.023 273 E CA -0.171 56.143 56.400 -0.144 0.000 0.834 273 E CB 0.149 29.835 29.700 -0.022 0.000 1.111 273 E HN 0.391 nan 8.360 nan 0.000 0.417 274 F N 0.250 120.215 119.950 0.025 0.000 2.639 274 F HA 0.264 4.790 4.527 -0.001 0.000 0.302 274 F C 1.663 177.470 175.800 0.012 0.000 1.097 274 F CA -0.572 57.446 58.000 0.029 0.000 1.294 274 F CB 0.145 39.175 39.000 0.049 0.000 1.027 274 F HN 0.594 nan 8.300 nan 0.000 0.550 275 G N 0.384 109.276 108.800 0.153 0.000 2.179 275 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 275 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 275 G C 0.504 175.421 174.900 0.029 0.000 0.977 275 G CA 0.243 45.385 45.100 0.069 0.000 0.641 275 G HN 0.430 nan 8.290 nan 0.000 0.533 276 Q N 0.765 120.598 119.800 0.055 0.000 2.414 276 Q HA 0.114 4.454 4.340 -0.001 0.000 0.288 276 Q C 0.602 176.536 176.000 -0.110 0.000 1.086 276 Q CA 1.265 57.069 55.803 0.003 0.000 0.943 276 Q CB 0.393 29.156 28.738 0.041 0.000 1.282 276 Q HN 0.368 nan 8.270 nan 0.000 0.438 277 D N 0.489 120.740 120.400 -0.249 0.000 2.149 277 D HA -0.018 4.621 4.640 -0.001 0.000 0.201 277 D C -0.410 175.463 176.300 -0.712 0.000 0.972 277 D CA 1.483 55.131 54.000 -0.587 0.000 0.835 277 D CB 0.046 40.291 40.800 -0.925 0.000 0.966 277 D HN 0.510 nan 8.370 nan 0.000 0.476 278 Y N -0.808 119.514 120.300 0.037 0.000 2.524 278 Y HA 0.592 5.141 4.550 -0.001 0.000 0.347 278 Y C -0.519 175.454 175.900 0.121 0.000 1.005 278 Y CA -1.225 56.950 58.100 0.125 0.000 1.025 278 Y CB 2.209 40.685 38.460 0.027 0.000 1.275 278 Y HN -0.387 nan 8.280 nan 0.000 0.460 279 S N 2.977 118.891 115.700 0.356 0.000 2.571 279 S HA 0.725 5.194 4.470 -0.001 0.000 0.284 279 S C -1.109 173.560 174.600 0.114 0.000 1.128 279 S CA -0.622 57.668 58.200 0.150 0.000 0.970 279 S CB 1.116 64.345 63.200 0.048 0.000 1.039 279 S HN 0.490 nan 8.310 nan 0.000 0.485 280 I N 2.175 122.690 120.570 -0.091 0.000 2.466 280 I HA 0.382 4.551 4.170 -0.001 0.000 0.289 280 I C -0.262 175.613 176.117 -0.404 0.000 1.026 280 I CA -0.388 60.609 61.300 -0.504 0.000 1.078 280 I CB 1.959 39.549 38.000 -0.683 0.000 1.249 280 I HN 0.562 nan 8.210 nan 0.000 0.429 281 E N 6.360 126.373 120.200 -0.311 0.000 2.166 281 E HA 0.593 4.942 4.350 -0.001 0.000 0.275 281 E C -1.165 175.347 176.600 -0.146 0.000 0.941 281 E CA -0.720 55.585 56.400 -0.159 0.000 0.784 281 E CB 1.850 31.534 29.700 -0.026 0.000 1.115 281 E HN 0.452 nan 8.360 nan 0.000 0.399 282 V N 1.428 121.218 119.914 -0.207 0.000 2.881 282 V HA 0.672 4.792 4.120 -0.001 0.000 0.316 282 V C -2.570 173.479 176.094 -0.076 0.000 1.070 282 V CA -2.673 59.529 62.300 -0.163 0.000 0.976 282 V CB 1.119 32.742 31.823 -0.334 0.000 1.038 282 V HN 0.621 nan 8.190 nan 0.000 0.446 283 P HA 0.267 nan 4.420 nan 0.000 0.269 283 P C -0.491 176.820 177.300 0.020 0.000 1.209 283 P CA -0.133 62.968 63.100 0.002 0.000 0.776 283 P CB 0.337 32.043 31.700 0.011 0.000 0.876 284 R N 1.997 122.516 120.500 0.032 0.000 2.537 284 R HA 0.361 4.700 4.340 -0.001 0.000 0.280 284 R C 0.014 176.352 176.300 0.064 0.000 1.058 284 R CA 0.142 56.275 56.100 0.055 0.000 1.057 284 R CB -0.045 30.283 30.300 0.047 0.000 0.973 284 R HN 0.484 nan 8.270 nan 0.000 0.438 285 L N 0.602 121.877 121.223 0.087 0.000 2.250 285 L HA 0.410 4.749 4.340 -0.001 0.000 0.252 285 L C 0.146 177.074 176.870 0.097 0.000 1.054 285 L CA -1.100 53.796 54.840 0.094 0.000 0.856 285 L CB 1.991 44.121 42.059 0.119 0.000 1.443 285 L HN 0.698 nan 8.230 nan 0.000 0.427 286 S N -0.650 115.110 115.700 0.099 0.000 2.572 286 S HA -0.016 4.454 4.470 -0.001 0.000 0.267 286 S C 0.864 175.530 174.600 0.109 0.000 1.361 286 S CA -0.026 58.232 58.200 0.096 0.000 1.009 286 S CB 0.766 64.022 63.200 0.094 0.000 0.888 286 S HN 0.727 nan 8.310 nan 0.000 0.553 287 K N 1.215 121.674 120.400 0.098 0.000 2.020 287 K HA -0.253 4.066 4.320 -0.001 0.000 0.212 287 K C 1.648 178.311 176.600 0.106 0.000 1.050 287 K CA 2.275 58.615 56.287 0.089 0.000 0.929 287 K CB -0.597 31.942 32.500 0.065 0.000 0.714 287 K HN 0.872 nan 8.250 nan 0.000 0.443 288 D N 0.015 120.489 120.400 0.123 0.000 2.178 288 D HA -0.143 4.497 4.640 -0.001 0.000 0.202 288 D C 1.585 178.033 176.300 0.247 0.000 0.974 288 D CA 1.424 55.520 54.000 0.160 0.000 0.841 288 D CB -0.321 40.574 40.800 0.158 0.000 0.953 288 D HN 0.317 nan 8.370 nan 0.000 0.478 289 A N 0.074 123.023 122.820 0.214 0.000 2.123 289 A HA 0.039 4.359 4.320 -0.001 0.000 0.214 289 A C 2.190 179.943 177.584 0.283 0.000 1.152 289 A CA 1.054 53.259 52.037 0.280 0.000 0.728 289 A CB -0.751 18.391 19.000 0.238 0.000 0.814 289 A HN 0.223 nan 8.150 nan 0.000 0.464 290 T N 1.647 116.333 114.554 0.220 0.000 2.649 290 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 290 T C -0.301 174.562 174.700 0.271 0.000 1.036 290 T CA 2.166 64.397 62.100 0.218 0.000 1.157 290 T CB -1.054 67.903 68.868 0.149 0.000 0.861 290 T HN 0.510 nan 8.240 nan 0.000 0.445 291 P HA 0.062 nan 4.420 nan 0.000 0.225 291 P C 1.476 178.926 177.300 0.251 0.000 1.148 291 P CA 0.777 63.919 63.100 0.070 0.000 0.779 291 P CB -0.288 31.344 31.700 -0.113 0.000 0.780 292 I N 1.754 122.497 120.570 0.288 0.000 2.163 292 I HA -0.147 4.022 4.170 -0.001 0.000 0.243 292 I C -0.324 175.908 176.117 0.191 0.000 1.085 292 I CA 1.860 63.318 61.300 0.263 0.000 1.347 292 I CB -1.968 36.206 38.000 0.290 0.000 1.044 292 I HN 0.044 nan 8.210 nan 0.000 0.408 293 P HA -0.152 nan 4.420 nan 0.000 0.226 293 P C 1.227 178.518 177.300 -0.015 0.000 1.153 293 P CA 1.450 64.574 63.100 0.039 0.000 0.777 293 P CB -0.152 31.523 31.700 -0.040 0.000 0.794 294 Y N -0.086 120.207 120.300 -0.012 0.000 2.293 294 Y HA -0.098 4.452 4.550 -0.001 0.000 0.291 294 Y C 2.597 178.458 175.900 -0.066 0.000 1.137 294 Y CA 0.550 58.625 58.100 -0.042 0.000 1.202 294 Y CB -1.117 37.313 38.460 -0.051 0.000 0.990 294 Y HN -0.188 nan 8.280 nan 0.000 0.537 295 L N 0.383 121.663 121.223 0.096 0.000 1.989 295 L HA -0.185 4.155 4.340 -0.001 0.000 0.211 295 L C -0.327 176.524 176.870 -0.032 0.000 1.071 295 L CA 1.373 56.196 54.840 -0.028 0.000 0.749 295 L CB -1.802 40.237 42.059 -0.034 0.000 0.890 295 L HN 0.149 nan 8.230 nan 0.000 0.431 296 P HA -0.104 nan 4.420 nan 0.000 0.220 296 P C 1.860 179.166 177.300 0.010 0.000 1.148 296 P CA 1.142 64.242 63.100 0.001 0.000 0.803 296 P CB 0.028 31.736 31.700 0.013 0.000 0.782 297 V N 1.245 121.162 119.914 0.005 0.000 2.261 297 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 297 V C 2.884 179.002 176.094 0.039 0.000 1.047 297 V CA 2.407 64.714 62.300 0.013 0.000 1.015 297 V CB -1.544 30.250 31.823 -0.049 0.000 0.642 297 V HN 0.045 nan 8.190 nan 0.000 0.446 298 V N -1.649 118.276 119.914 0.019 0.000 2.626 298 V HA -0.252 3.868 4.120 -0.001 0.000 0.252 298 V C 2.123 178.206 176.094 -0.018 0.000 1.067 298 V CA 1.787 64.095 62.300 0.014 0.000 1.081 298 V CB -0.928 30.814 31.823 -0.135 0.000 0.686 298 V HN 0.562 nan 8.190 nan 0.000 0.468 299 Q N 0.337 120.114 119.800 -0.039 0.000 2.046 299 Q HA 0.005 4.344 4.340 -0.001 0.000 0.200 299 Q C 2.346 178.375 176.000 0.048 0.000 0.975 299 Q CA 2.029 57.816 55.803 -0.027 0.000 0.836 299 Q CB -0.314 28.392 28.738 -0.052 0.000 0.896 299 Q HN 0.603 nan 8.270 nan 0.000 0.428 300 L N 0.198 121.466 121.223 0.075 0.000 2.046 300 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 300 L C 2.384 179.424 176.870 0.283 0.000 1.077 300 L CA 0.620 55.567 54.840 0.180 0.000 0.747 300 L CB -0.425 41.753 42.059 0.200 0.000 0.896 300 L HN 0.277 nan 8.230 nan 0.000 0.432 301 L N -0.582 120.757 121.223 0.195 0.000 2.012 301 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 301 L C 2.612 179.590 176.870 0.180 0.000 1.073 301 L CA 1.873 56.825 54.840 0.188 0.000 0.748 301 L CB -0.457 41.692 42.059 0.151 0.000 0.891 301 L HN 0.091 nan 8.230 nan 0.000 0.431 302 S N -1.586 114.202 115.700 0.147 0.000 2.368 302 S HA -0.241 4.228 4.470 -0.001 0.000 0.225 302 S C 1.832 176.446 174.600 0.023 0.000 1.030 302 S CA 1.502 59.755 58.200 0.089 0.000 0.999 302 S CB -0.686 62.550 63.200 0.060 0.000 0.844 302 S HN 0.659 nan 8.310 nan 0.000 0.459 303 Y N 0.918 121.169 120.300 -0.082 0.000 2.145 303 Y HA -0.210 4.340 4.550 -0.001 0.000 0.286 303 Y C 1.961 177.703 175.900 -0.262 0.000 1.145 303 Y CA 1.465 59.441 58.100 -0.207 0.000 1.148 303 Y CB -0.479 37.795 38.460 -0.310 0.000 0.981 303 Y HN 0.209 nan 8.280 nan 0.000 0.507 304 Y N 0.166 120.467 120.300 0.002 0.000 2.314 304 Y HA -0.102 4.448 4.550 -0.001 0.000 0.293 304 Y C 2.445 178.222 175.900 -0.205 0.000 1.129 304 Y CA 1.647 59.689 58.100 -0.097 0.000 1.201 304 Y CB -0.464 38.018 38.460 0.036 0.000 0.999 304 Y HN 0.047 nan 8.280 nan 0.000 0.541 305 K N 0.715 121.065 120.400 -0.083 0.000 2.057 305 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 305 K C 2.171 178.577 176.600 -0.325 0.000 1.049 305 K CA 1.367 57.483 56.287 -0.285 0.000 0.931 305 K CB -0.606 31.653 32.500 -0.402 0.000 0.714 305 K HN 0.184 nan 8.250 nan 0.000 0.440 306 A N -0.012 122.632 122.820 -0.292 0.000 1.877 306 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 306 A C 2.320 179.725 177.584 -0.299 0.000 1.186 306 A CA 1.899 53.772 52.037 -0.274 0.000 0.620 306 A CB -0.816 18.025 19.000 -0.265 0.000 0.822 306 A HN 0.114 nan 8.150 nan 0.000 0.443 307 V N -0.056 119.613 119.914 -0.409 0.000 2.343 307 V HA -0.252 3.868 4.120 -0.001 0.000 0.247 307 V C 3.056 179.040 176.094 -0.184 0.000 1.051 307 V CA 1.875 63.976 62.300 -0.332 0.000 1.036 307 V CB -1.311 30.258 31.823 -0.422 0.000 0.654 307 V HN 0.619 nan 8.190 nan 0.000 0.451 308 A N 0.192 122.914 122.820 -0.163 0.000 1.986 308 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 308 A C 2.240 179.738 177.584 -0.144 0.000 1.171 308 A CA 1.893 53.846 52.037 -0.139 0.000 0.640 308 A CB -0.501 18.397 19.000 -0.170 0.000 0.811 308 A HN 0.570 nan 8.150 nan 0.000 0.451 309 R N -1.249 119.150 120.500 -0.167 0.000 2.319 309 R HA 0.246 4.586 4.340 -0.001 0.000 0.204 309 R C 1.131 177.373 176.300 -0.096 0.000 0.954 309 R CA 0.480 56.505 56.100 -0.124 0.000 1.066 309 R CB -0.202 30.028 30.300 -0.116 0.000 0.991 309 R HN 0.676 nan 8.270 nan 0.000 0.486 310 G N 1.128 109.866 108.800 -0.105 0.000 2.176 310 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.252 310 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.252 310 G C -0.067 174.777 174.900 -0.093 0.000 1.024 310 G CA -0.029 45.019 45.100 -0.087 0.000 0.755 310 G HN 0.185 nan 8.290 nan 0.000 0.507 311 L N -0.418 120.734 121.223 -0.120 0.000 2.334 311 L HA 0.572 4.912 4.340 -0.001 0.000 0.270 311 L C 0.318 177.107 176.870 -0.134 0.000 1.018 311 L CA -1.308 53.464 54.840 -0.114 0.000 0.811 311 L CB 1.453 43.447 42.059 -0.107 0.000 1.271 311 L HN 0.108 nan 8.230 nan 0.000 0.443 312 N N 1.678 120.316 118.700 -0.104 0.000 2.485 312 N HA 0.285 5.024 4.740 -0.001 0.000 0.243 312 N C -2.144 173.321 175.510 -0.075 0.000 0.987 312 N CA -2.073 50.923 53.050 -0.089 0.000 0.940 312 N CB 1.560 40.012 38.487 -0.058 0.000 1.122 312 N HN 0.212 nan 8.380 nan 0.000 0.509 313 P HA 0.054 nan 4.420 nan 0.000 0.229 313 P C 0.272 177.577 177.300 0.008 0.000 1.160 313 P CA 0.613 63.689 63.100 -0.040 0.000 0.777 313 P CB 0.567 32.246 31.700 -0.035 0.000 0.814 314 D N -0.051 120.358 120.400 0.016 0.000 2.178 314 D HA -0.053 4.587 4.640 -0.001 0.000 0.202 314 D C 0.549 176.855 176.300 0.011 0.000 0.974 314 D CA 1.099 55.113 54.000 0.022 0.000 0.841 314 D CB -0.384 40.430 40.800 0.022 0.000 0.953 314 D HN 0.417 nan 8.370 nan 0.000 0.478 315 N N 0.490 119.187 118.700 -0.005 0.000 2.675 315 N HA 0.271 5.010 4.740 -0.001 0.000 0.254 315 N C -3.035 172.458 175.510 -0.030 0.000 1.224 315 N CA -1.096 51.948 53.050 -0.009 0.000 0.777 315 N CB 1.791 40.273 38.487 -0.008 0.000 1.256 315 N HN -0.172 nan 8.380 nan 0.000 0.531 316 P HA 0.082 nan 4.420 nan 0.000 0.271 316 P C -0.094 177.156 177.300 -0.083 0.000 1.218 316 P CA -0.336 62.734 63.100 -0.050 0.000 0.780 316 P CB 0.646 32.337 31.700 -0.015 0.000 0.901 317 R N 1.943 122.331 120.500 -0.188 0.000 2.566 317 R HA -0.024 4.316 4.340 -0.001 0.000 0.273 317 R C -0.353 175.790 176.300 -0.261 0.000 0.981 317 R CA 0.147 56.005 56.100 -0.405 0.000 1.091 317 R CB -0.912 28.925 30.300 -0.772 0.000 0.924 317 R HN 0.390 nan 8.270 nan 0.000 0.411 318 F N -2.371 117.585 119.950 0.011 0.000 2.635 318 F HA -0.245 4.281 4.527 -0.001 0.000 0.502 318 F C -0.060 175.748 175.800 0.013 0.000 0.538 318 F CA 0.252 58.259 58.000 0.012 0.000 1.064 318 F CB -1.564 37.443 39.000 0.013 0.000 1.751 318 F HN 0.458 nan 8.300 nan 0.000 0.268 319 L N 1.906 123.221 121.223 0.153 0.000 2.326 319 L HA 0.410 4.750 4.340 -0.001 0.000 0.278 319 L C 0.639 177.551 176.870 0.070 0.000 1.092 319 L CA -0.081 54.819 54.840 0.100 0.000 0.810 319 L CB 0.443 42.546 42.059 0.072 0.000 1.153 319 L HN -0.050 nan 8.230 nan 0.000 0.439 320 D N 0.000 120.437 120.400 0.061 0.000 6.856 320 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 320 D CA 0.000 54.028 54.000 0.046 0.000 0.868 320 D CB 0.000 40.825 40.800 0.041 0.000 0.688 320 D HN 0.000 nan 8.370 nan 0.000 0.683