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 1fvp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKWNYGVFF VNFYNKGQQE PSKTMNNALE TLRIIDEDTS IYDVINIDDH DATA SEQUENCE YLVKKDSEDK KLAPFITLGE KLYVLATSEN TVDIAAKYAL PLVFKWDDIN DATA SEQUENCE EERLKLLSFY NASASKYNKN IDLVRHQLML HVNVNEAETV AKEELKLYIE DATA SEQUENCE NYVACTQPSN FNGSIDSIIQ SNVTGSYKDC LSYVANLAGK FDNTVDFLLC DATA SEQUENCE FESMQDQNKK KSVMIDLNNQ VIKFRQDNNL I 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.400 176.300 0.167 0.000 1.140 1 M CA 0.000 55.387 55.300 0.145 0.000 0.988 1 M CB 0.000 32.700 32.600 0.167 0.000 1.302 2 N N 3.366 122.191 118.700 0.208 0.000 2.412 2 N HA -0.011 4.729 4.740 -0.000 0.000 0.254 2 N C -0.446 175.252 175.510 0.312 0.000 1.232 2 N CA 0.173 53.357 53.050 0.223 0.000 0.880 2 N CB 1.137 39.749 38.487 0.209 0.000 1.076 2 N HN 0.599 nan 8.380 nan 0.000 0.458 3 K N 3.210 123.755 120.400 0.241 0.000 2.228 3 K HA 0.030 4.350 4.320 -0.000 0.000 0.284 3 K C -0.631 176.148 176.600 0.298 0.000 1.088 3 K CA -0.591 55.844 56.287 0.246 0.000 0.941 3 K CB 0.063 32.657 32.500 0.156 0.000 1.158 3 K HN 0.420 nan 8.250 nan 0.000 0.438 4 W N 2.740 124.066 121.300 0.043 0.000 2.170 4 W HA 0.108 4.768 4.660 0.000 0.000 0.342 4 W C 0.553 176.863 176.519 -0.349 0.000 1.294 4 W CA -0.635 56.653 57.345 -0.096 0.000 1.246 4 W CB -0.136 29.332 29.460 0.014 0.000 1.156 4 W HN 0.487 nan 8.180 nan 0.000 0.572 5 N N 1.105 119.650 118.700 -0.258 0.000 2.335 5 N HA 0.419 5.159 4.740 -0.000 0.000 0.304 5 N C -1.615 173.476 175.510 -0.698 0.000 1.135 5 N CA -0.717 52.081 53.050 -0.420 0.000 0.817 5 N CB 2.032 40.441 38.487 -0.130 0.000 1.294 5 N HN 0.170 nan 8.380 nan 0.000 0.497 6 Y N -0.773 119.610 120.300 0.139 0.000 2.442 6 Y HA 0.590 5.140 4.550 0.000 0.000 0.344 6 Y C 0.739 176.722 175.900 0.138 0.000 0.976 6 Y CA -0.826 57.360 58.100 0.143 0.000 1.040 6 Y CB 1.865 40.354 38.460 0.048 0.000 1.228 6 Y HN 0.536 nan 8.280 nan 0.000 0.451 7 G N 0.539 109.532 108.800 0.323 0.000 3.209 7 G HA2 0.763 4.723 3.960 -0.000 0.000 0.236 7 G HA3 0.763 4.723 3.960 -0.000 0.000 0.236 7 G C -1.653 173.451 174.900 0.340 0.000 1.329 7 G CA -1.086 44.184 45.100 0.283 0.000 1.015 7 G HN 0.439 nan 8.290 nan 0.000 0.571 8 V N 0.265 120.316 119.914 0.228 0.000 2.817 8 V HA 0.531 4.651 4.120 -0.000 0.000 0.303 8 V C -0.922 175.176 176.094 0.007 0.000 1.151 8 V CA -0.703 61.638 62.300 0.068 0.000 0.929 8 V CB 1.233 33.053 31.823 -0.005 0.000 1.030 8 V HN 0.879 nan 8.190 nan 0.000 0.427 9 F N 2.699 122.486 119.950 -0.271 0.000 2.585 9 F HA 1.002 5.529 4.527 0.000 0.000 0.350 9 F C -1.427 174.097 175.800 -0.461 0.000 1.074 9 F CA -1.494 56.395 58.000 -0.185 0.000 1.032 9 F CB 1.439 40.383 39.000 -0.094 0.000 1.330 9 F HN 0.284 nan 8.300 nan 0.000 0.495 10 F N 0.354 120.392 119.950 0.147 0.000 2.619 10 F HA 0.611 5.138 4.527 -0.000 0.000 0.308 10 F C -0.486 175.480 175.800 0.276 0.000 1.097 10 F CA -1.061 56.967 58.000 0.047 0.000 0.953 10 F CB 1.940 40.988 39.000 0.079 0.000 1.287 10 F HN 0.405 nan 8.300 nan 0.000 0.446 11 V N 1.425 121.596 119.914 0.429 0.000 3.262 11 V HA 0.433 4.553 4.120 -0.000 0.000 0.313 11 V C -0.541 175.819 176.094 0.443 0.000 1.070 11 V CA -0.709 61.872 62.300 0.468 0.000 1.049 11 V CB 1.824 33.855 31.823 0.347 0.000 1.157 11 V HN 0.765 nan 8.190 nan 0.000 0.454 12 N N 1.109 120.094 118.700 0.475 0.000 2.533 12 N HA 0.465 5.205 4.740 -0.000 0.000 0.289 12 N C -1.724 174.061 175.510 0.458 0.000 1.103 12 N CA -0.163 53.086 53.050 0.332 0.000 0.877 12 N CB 1.895 40.507 38.487 0.208 0.000 1.419 12 N HN 0.564 nan 8.380 nan 0.000 0.517 13 F N 1.284 121.207 119.950 -0.044 0.000 2.741 13 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 13 F C -2.265 173.473 175.800 -0.104 0.000 1.149 13 F CA -1.025 56.916 58.000 -0.097 0.000 0.930 13 F CB 0.553 39.498 39.000 -0.092 0.000 1.312 13 F HN 0.049 nan 8.300 nan 0.000 0.450 14 Y N 0.971 121.242 120.300 -0.048 0.000 2.528 14 Y HA 0.418 4.968 4.550 -0.000 0.000 0.335 14 Y C 0.648 176.490 175.900 -0.097 0.000 1.093 14 Y CA -1.368 56.651 58.100 -0.135 0.000 1.134 14 Y CB 1.136 39.584 38.460 -0.020 0.000 1.253 14 Y HN 0.921 nan 8.280 nan 0.000 0.478 15 N N 1.093 119.840 118.700 0.078 0.000 2.688 15 N HA -0.277 4.463 4.740 -0.000 0.000 0.258 15 N C 0.999 176.526 175.510 0.028 0.000 1.016 15 N CA 1.041 54.104 53.050 0.021 0.000 0.747 15 N CB -0.373 38.136 38.487 0.037 0.000 0.895 15 N HN 0.885 nan 8.380 nan 0.000 0.543 16 K N -0.020 120.322 120.400 -0.098 0.000 2.015 16 K HA -0.168 4.152 4.320 -0.000 0.000 0.220 16 K C 1.499 178.155 176.600 0.094 0.000 1.055 16 K CA 2.449 58.737 56.287 0.001 0.000 0.951 16 K CB -0.484 31.896 32.500 -0.199 0.000 0.725 16 K HN 0.742 nan 8.250 nan 0.000 0.449 17 G N -1.422 107.393 108.800 0.026 0.000 1.672 17 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.110 17 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.110 17 G C 0.730 175.640 174.900 0.017 0.000 1.946 17 G CA 0.271 45.389 45.100 0.031 0.000 1.302 17 G HN 0.279 nan 8.290 nan 0.000 0.416 18 Q N 1.075 120.890 119.800 0.026 0.000 2.118 18 Q HA -0.036 4.304 4.340 -0.000 0.000 0.211 18 Q C 1.481 177.487 176.000 0.011 0.000 0.998 18 Q CA 1.820 57.637 55.803 0.022 0.000 0.872 18 Q CB -0.216 28.541 28.738 0.031 0.000 0.925 18 Q HN 0.662 nan 8.270 nan 0.000 0.414 19 Q N 1.081 120.882 119.800 0.002 0.000 2.322 19 Q HA 0.181 4.521 4.340 -0.000 0.000 0.256 19 Q C -0.765 175.217 176.000 -0.030 0.000 0.960 19 Q CA -0.416 55.379 55.803 -0.013 0.000 0.934 19 Q CB 1.006 29.732 28.738 -0.019 0.000 1.200 19 Q HN 0.186 nan 8.270 nan 0.000 0.435 20 E N 3.544 123.731 120.200 -0.023 0.000 2.428 20 E HA -0.074 4.276 4.350 -0.000 0.000 0.257 20 E C -1.630 174.944 176.600 -0.044 0.000 1.197 20 E CA -0.975 55.408 56.400 -0.028 0.000 0.974 20 E CB -0.150 29.537 29.700 -0.022 0.000 0.976 20 E HN 0.331 nan 8.360 nan 0.000 0.463 21 P HA -0.278 nan 4.420 nan 0.000 0.212 21 P C 0.530 177.795 177.300 -0.058 0.000 1.128 21 P CA 1.977 65.038 63.100 -0.064 0.000 0.961 21 P CB -0.136 31.519 31.700 -0.075 0.000 0.782 22 S N -2.050 113.621 115.700 -0.049 0.000 2.679 22 S HA 0.155 4.625 4.470 -0.000 0.000 0.233 22 S C 1.479 176.060 174.600 -0.032 0.000 0.951 22 S CA -0.253 57.923 58.200 -0.040 0.000 0.973 22 S CB -0.378 62.799 63.200 -0.038 0.000 0.778 22 S HN 0.133 nan 8.310 nan 0.000 0.477 23 K N 2.210 122.590 120.400 -0.032 0.000 1.995 23 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 23 K C 2.366 178.955 176.600 -0.017 0.000 1.041 23 K CA 1.795 58.069 56.287 -0.022 0.000 0.942 23 K CB -0.807 31.681 32.500 -0.019 0.000 0.731 23 K HN 0.527 nan 8.250 nan 0.000 0.439 24 T N 0.526 115.063 114.554 -0.028 0.000 2.597 24 T HA -0.303 4.047 4.350 -0.000 0.000 0.267 24 T C 1.892 176.585 174.700 -0.013 0.000 1.053 24 T CA 1.988 64.075 62.100 -0.022 0.000 1.165 24 T CB -0.524 68.293 68.868 -0.086 0.000 0.863 24 T HN 0.268 nan 8.240 nan 0.000 0.427 25 M N 2.033 121.613 119.600 -0.033 0.000 2.202 25 M HA -0.029 4.451 4.480 -0.000 0.000 0.262 25 M C 1.860 178.139 176.300 -0.035 0.000 1.063 25 M CA 1.511 56.787 55.300 -0.041 0.000 1.097 25 M CB -0.751 31.828 32.600 -0.035 0.000 1.382 25 M HN 0.219 nan 8.290 nan 0.000 0.413 26 N N -0.044 118.643 118.700 -0.022 0.000 2.409 26 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 26 N C 0.917 176.425 175.510 -0.004 0.000 1.032 26 N CA 1.233 54.273 53.050 -0.017 0.000 0.898 26 N CB -0.240 38.237 38.487 -0.016 0.000 0.971 26 N HN 0.660 nan 8.380 nan 0.000 0.441 27 N N 1.117 119.824 118.700 0.010 0.000 2.220 27 N HA 0.028 4.768 4.740 -0.000 0.000 0.182 27 N C 1.995 177.544 175.510 0.065 0.000 1.023 27 N CA 0.748 53.819 53.050 0.035 0.000 0.856 27 N CB -0.095 38.421 38.487 0.049 0.000 0.997 27 N HN 0.044 nan 8.380 nan 0.000 0.429 28 A N 2.052 124.913 122.820 0.067 0.000 1.896 28 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 28 A C 2.144 179.720 177.584 -0.014 0.000 1.206 28 A CA 1.402 53.472 52.037 0.055 0.000 0.647 28 A CB -1.124 17.796 19.000 -0.134 0.000 0.828 28 A HN 0.225 nan 8.150 nan 0.000 0.455 29 L N -1.013 120.182 121.223 -0.045 0.000 2.191 29 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 29 L C 2.649 179.518 176.870 -0.002 0.000 1.103 29 L CA 1.312 56.128 54.840 -0.041 0.000 0.769 29 L CB -0.495 41.538 42.059 -0.042 0.000 0.908 29 L HN 0.454 nan 8.230 nan 0.000 0.438 30 E N -0.203 120.005 120.200 0.014 0.000 2.216 30 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 30 E C 2.025 178.636 176.600 0.019 0.000 0.988 30 E CA 1.427 57.833 56.400 0.010 0.000 0.834 30 E CB 0.125 29.825 29.700 0.000 0.000 0.772 30 E HN 0.509 nan 8.360 nan 0.000 0.479 31 T N 1.595 116.194 114.554 0.075 0.000 2.643 31 T HA -0.142 4.208 4.350 -0.000 0.000 0.264 31 T C 2.208 176.949 174.700 0.069 0.000 1.045 31 T CA 0.950 63.103 62.100 0.089 0.000 1.155 31 T CB -0.602 68.441 68.868 0.291 0.000 0.863 31 T HN 0.113 nan 8.240 nan 0.000 0.420 32 L N 0.867 122.168 121.223 0.129 0.000 2.034 32 L HA -0.242 4.098 4.340 -0.000 0.000 0.217 32 L C 3.086 179.980 176.870 0.039 0.000 1.077 32 L CA 1.803 56.695 54.840 0.087 0.000 0.769 32 L CB -0.542 41.536 42.059 0.032 0.000 0.890 32 L HN 0.262 nan 8.230 nan 0.000 0.435 33 R N 0.699 121.209 120.500 0.017 0.000 2.115 33 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 33 R C 2.215 178.513 176.300 -0.002 0.000 1.111 33 R CA 1.254 57.358 56.100 0.007 0.000 0.976 33 R CB -0.298 30.001 30.300 -0.001 0.000 0.870 33 R HN 0.357 nan 8.270 nan 0.000 0.445 34 I N 1.136 121.690 120.570 -0.026 0.000 2.194 34 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 34 I C 2.307 178.402 176.117 -0.036 0.000 1.093 34 I CA 1.459 62.722 61.300 -0.061 0.000 1.355 34 I CB -0.294 37.624 38.000 -0.137 0.000 1.046 34 I HN 0.158 nan 8.210 nan 0.000 0.413 35 I N 0.671 121.224 120.570 -0.027 0.000 2.090 35 I HA -0.311 3.859 4.170 -0.000 0.000 0.236 35 I C 2.457 178.628 176.117 0.090 0.000 1.064 35 I CA 1.998 63.328 61.300 0.050 0.000 1.324 35 I CB -0.729 37.317 38.000 0.077 0.000 1.044 35 I HN 0.309 nan 8.210 nan 0.000 0.399 36 D N 0.900 121.339 120.400 0.066 0.000 2.078 36 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 36 D C 2.032 178.362 176.300 0.050 0.000 0.990 36 D CA 1.835 55.871 54.000 0.060 0.000 0.827 36 D CB -0.013 40.814 40.800 0.046 0.000 0.975 36 D HN 0.219 nan 8.370 nan 0.000 0.451 37 E N -0.440 119.781 120.200 0.034 0.000 2.016 37 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 37 E C 1.245 177.862 176.600 0.028 0.000 0.985 37 E CA 1.911 58.326 56.400 0.025 0.000 0.802 37 E CB 0.012 29.720 29.700 0.012 0.000 0.762 37 E HN 0.599 nan 8.360 nan 0.000 0.448 38 D N -1.664 118.752 120.400 0.027 0.000 2.441 38 D HA 0.053 4.693 4.640 -0.000 0.000 0.210 38 D C 0.316 176.651 176.300 0.060 0.000 1.102 38 D CA 0.259 54.278 54.000 0.031 0.000 0.840 38 D CB 0.406 41.212 40.800 0.009 0.000 0.990 38 D HN 0.113 nan 8.370 nan 0.000 0.505 39 T N -2.221 112.391 114.554 0.098 0.000 2.892 39 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 39 T C 0.848 175.644 174.700 0.160 0.000 1.004 39 T CA -0.048 62.157 62.100 0.175 0.000 0.950 39 T CB 1.604 70.683 68.868 0.353 0.000 1.309 39 T HN 0.042 nan 8.240 nan 0.000 0.592 40 S N -1.281 114.521 115.700 0.169 0.000 2.702 40 S HA 0.069 4.539 4.470 -0.000 0.000 0.257 40 S C 1.109 175.759 174.600 0.083 0.000 0.981 40 S CA 0.052 58.322 58.200 0.115 0.000 1.414 40 S CB -0.941 62.307 63.200 0.078 0.000 1.239 40 S HN 0.903 nan 8.310 nan 0.000 0.676 41 I N -0.976 119.605 120.570 0.019 0.000 3.956 41 I HA 0.518 4.688 4.170 -0.000 0.000 0.333 41 I C -0.863 175.109 176.117 -0.241 0.000 1.302 41 I CA -0.458 60.765 61.300 -0.129 0.000 1.122 41 I CB -0.001 37.861 38.000 -0.228 0.000 1.013 41 I HN 0.129 nan 8.210 nan 0.000 0.405 42 Y N 2.219 122.615 120.300 0.160 0.000 2.504 42 Y HA 0.364 4.914 4.550 -0.000 0.000 0.339 42 Y C 0.732 176.717 175.900 0.141 0.000 0.974 42 Y CA -0.821 57.383 58.100 0.174 0.000 1.232 42 Y CB 0.337 38.894 38.460 0.162 0.000 1.108 42 Y HN 0.049 nan 8.280 nan 0.000 0.509 43 D N 1.567 122.092 120.400 0.209 0.000 2.183 43 D HA -0.018 4.622 4.640 -0.000 0.000 0.205 43 D C 0.607 176.997 176.300 0.150 0.000 0.962 43 D CA 1.103 55.193 54.000 0.150 0.000 0.849 43 D CB 0.528 41.390 40.800 0.103 0.000 0.978 43 D HN 0.375 nan 8.370 nan 0.000 0.488 44 V N -1.490 118.524 119.914 0.166 0.000 3.182 44 V HA 0.662 4.782 4.120 -0.000 0.000 0.308 44 V C -0.535 175.665 176.094 0.177 0.000 1.240 44 V CA -1.152 61.233 62.300 0.142 0.000 1.063 44 V CB 2.558 34.435 31.823 0.091 0.000 1.076 44 V HN 0.040 nan 8.190 nan 0.000 0.446 45 I N -0.836 119.836 120.570 0.170 0.000 3.445 45 I HA 0.745 4.915 4.170 -0.000 0.000 0.303 45 I C -0.830 175.411 176.117 0.206 0.000 1.129 45 I CA -0.727 60.709 61.300 0.227 0.000 0.989 45 I CB 2.402 40.581 38.000 0.298 0.000 1.314 45 I HN 0.948 nan 8.210 nan 0.000 0.488 46 N N 0.854 119.728 118.700 0.289 0.000 2.935 46 N HA 0.451 5.191 4.740 -0.000 0.000 0.248 46 N C -1.844 173.882 175.510 0.360 0.000 1.276 46 N CA -0.549 52.649 53.050 0.247 0.000 0.906 46 N CB 2.669 41.255 38.487 0.166 0.000 1.564 46 N HN 0.657 nan 8.380 nan 0.000 0.500 47 I N 2.086 122.817 120.570 0.268 0.000 2.833 47 I HA 0.092 4.262 4.170 -0.000 0.000 0.286 47 I C -0.160 176.109 176.117 0.254 0.000 1.287 47 I CA -0.631 60.849 61.300 0.299 0.000 1.046 47 I CB 0.627 38.747 38.000 0.200 0.000 1.612 47 I HN 0.476 nan 8.210 nan 0.000 0.585 48 D N 4.004 124.588 120.400 0.306 0.000 2.515 48 D HA -0.123 4.516 4.640 -0.000 0.000 0.232 48 D C 0.159 176.661 176.300 0.337 0.000 1.157 48 D CA 0.986 55.138 54.000 0.253 0.000 0.871 48 D CB 0.940 41.859 40.800 0.197 0.000 1.200 48 D HN 0.759 nan 8.370 nan 0.000 0.466 49 D N -0.079 120.503 120.400 0.303 0.000 3.244 49 D HA -0.077 4.563 4.640 -0.000 0.000 0.292 49 D C 1.020 177.282 176.300 -0.064 0.000 1.652 49 D CA -0.335 53.764 54.000 0.165 0.000 0.803 49 D CB -0.478 40.354 40.800 0.054 0.000 1.390 49 D HN 0.382 nan 8.370 nan 0.000 0.528 50 H N 1.435 120.513 119.070 0.015 0.000 2.272 50 H HA -0.349 4.207 4.556 -0.000 0.000 0.289 50 H C 1.593 176.902 175.328 -0.033 0.000 1.100 50 H CA 2.221 58.278 56.048 0.015 0.000 1.209 50 H CB -2.031 27.782 29.762 0.087 0.000 1.348 50 H HN 0.557 nan 8.280 nan 0.000 0.481 51 Y N 1.470 121.745 120.300 -0.041 0.000 2.853 51 Y HA 0.027 4.577 4.550 0.000 0.000 0.274 51 Y C 0.498 176.413 175.900 0.024 0.000 1.168 51 Y CA -0.192 57.885 58.100 -0.039 0.000 1.620 51 Y CB -1.557 36.879 38.460 -0.039 0.000 0.958 51 Y HN 0.089 nan 8.280 nan 0.000 0.629 52 L N 0.576 121.686 121.223 -0.189 0.000 2.416 52 L HA 0.462 4.802 4.340 -0.000 0.000 0.262 52 L C 0.111 176.966 176.870 -0.024 0.000 1.093 52 L CA -1.364 53.403 54.840 -0.121 0.000 0.801 52 L CB 1.691 43.635 42.059 -0.190 0.000 1.191 52 L HN 0.016 nan 8.230 nan 0.000 0.459 53 V N 2.726 122.636 119.914 -0.007 0.000 2.225 53 V HA 0.180 4.300 4.120 -0.000 0.000 0.264 53 V C 0.124 176.221 176.094 0.005 0.000 1.067 53 V CA -0.699 61.607 62.300 0.009 0.000 0.903 53 V CB 0.161 31.996 31.823 0.020 0.000 1.136 53 V HN 0.616 nan 8.190 nan 0.000 0.456 54 K N 4.792 125.193 120.400 0.002 0.000 2.199 54 K HA 0.170 4.490 4.320 -0.000 0.000 0.226 54 K C -0.024 176.584 176.600 0.013 0.000 1.237 54 K CA 0.080 56.371 56.287 0.006 0.000 1.170 54 K CB 0.404 32.909 32.500 0.007 0.000 1.418 54 K HN 0.627 nan 8.250 nan 0.000 0.255 55 K N 1.406 121.814 120.400 0.013 0.000 2.531 55 K HA 0.198 4.518 4.320 -0.000 0.000 0.265 55 K C -0.829 175.780 176.600 0.016 0.000 1.045 55 K CA -0.456 55.840 56.287 0.016 0.000 1.040 55 K CB 0.860 33.370 32.500 0.015 0.000 1.436 55 K HN 0.379 nan 8.250 nan 0.000 0.571 56 D N -1.909 118.501 120.400 0.016 0.000 2.807 56 D HA -0.006 4.634 4.640 -0.000 0.000 0.279 56 D C 0.309 176.618 176.300 0.015 0.000 1.247 56 D CA -0.141 53.868 54.000 0.015 0.000 0.749 56 D CB 0.188 40.998 40.800 0.016 0.000 1.264 56 D HN 0.439 nan 8.370 nan 0.000 0.421 57 S N -0.019 115.689 115.700 0.014 0.000 2.393 57 S HA -0.362 4.108 4.470 -0.000 0.000 0.234 57 S C 1.123 175.731 174.600 0.013 0.000 1.064 57 S CA 1.869 60.077 58.200 0.013 0.000 1.088 57 S CB -0.726 62.481 63.200 0.012 0.000 0.939 57 S HN 0.613 nan 8.310 nan 0.000 0.448 58 E N 0.837 121.045 120.200 0.013 0.000 2.511 58 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 58 E C -0.308 176.300 176.600 0.014 0.000 1.066 58 E CA 0.347 56.755 56.400 0.013 0.000 0.871 58 E CB -0.246 29.462 29.700 0.014 0.000 0.863 58 E HN 0.488 nan 8.360 nan 0.000 0.520 59 D N 0.851 121.260 120.400 0.015 0.000 2.983 59 D HA -0.187 4.453 4.640 -0.000 0.000 0.225 59 D C -0.363 175.946 176.300 0.016 0.000 1.174 59 D CA 1.050 55.059 54.000 0.015 0.000 0.831 59 D CB -0.770 40.038 40.800 0.014 0.000 1.104 59 D HN 0.249 nan 8.370 nan 0.000 0.421 60 K N 1.064 121.475 120.400 0.017 0.000 2.276 60 K HA 0.214 4.534 4.320 -0.000 0.000 0.285 60 K C 0.586 177.198 176.600 0.021 0.000 1.062 60 K CA -0.261 56.038 56.287 0.020 0.000 0.918 60 K CB 1.226 33.739 32.500 0.022 0.000 1.055 60 K HN -0.020 nan 8.250 nan 0.000 0.477 61 K N 2.834 123.246 120.400 0.019 0.000 2.451 61 K HA 0.030 4.350 4.320 -0.000 0.000 0.280 61 K C -0.067 176.546 176.600 0.022 0.000 1.020 61 K CA -0.220 56.078 56.287 0.018 0.000 1.008 61 K CB 0.421 32.929 32.500 0.013 0.000 0.917 61 K HN 0.288 nan 8.250 nan 0.000 0.478 62 L N 2.409 123.647 121.223 0.026 0.000 2.397 62 L HA 0.090 4.430 4.340 -0.000 0.000 0.271 62 L C 0.151 177.045 176.870 0.039 0.000 1.148 62 L CA 0.389 55.254 54.840 0.042 0.000 0.825 62 L CB 1.046 43.133 42.059 0.047 0.000 1.117 62 L HN 0.680 nan 8.230 nan 0.000 0.456 63 A N 6.253 129.118 122.820 0.074 0.000 2.513 63 A HA 0.197 4.517 4.320 -0.000 0.000 0.274 63 A C -1.792 175.783 177.584 -0.014 0.000 1.115 63 A CA -0.793 51.254 52.037 0.016 0.000 0.792 63 A CB -0.834 18.313 19.000 0.244 0.000 1.053 63 A HN 0.549 nan 8.150 nan 0.000 0.515 64 P HA 0.089 nan 4.420 nan 0.000 0.231 64 P C -0.467 176.729 177.300 -0.174 0.000 1.756 64 P CA 0.062 63.096 63.100 -0.111 0.000 0.990 64 P CB -0.521 31.111 31.700 -0.114 0.000 1.973 65 F N 1.187 121.127 119.950 -0.017 0.000 2.426 65 F HA 0.301 4.828 4.527 -0.000 0.000 0.309 65 F C 1.421 177.217 175.800 -0.007 0.000 1.246 65 F CA 0.155 58.146 58.000 -0.016 0.000 1.229 65 F CB 0.338 39.324 39.000 -0.024 0.000 1.255 65 F HN -0.006 nan 8.300 nan 0.000 0.558 66 I N 0.006 120.718 120.570 0.238 0.000 2.680 66 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 66 I C -0.855 175.384 176.117 0.203 0.000 1.244 66 I CA -0.209 61.172 61.300 0.136 0.000 1.042 66 I CB 2.409 40.424 38.000 0.025 0.000 1.277 66 I HN 0.440 nan 8.210 nan 0.000 0.423 67 T N 6.876 121.514 114.554 0.139 0.000 2.841 67 T HA 0.758 5.108 4.350 -0.000 0.000 0.283 67 T C -1.109 173.654 174.700 0.106 0.000 1.000 67 T CA -0.322 61.870 62.100 0.154 0.000 0.977 67 T CB 0.718 69.638 68.868 0.087 0.000 0.979 67 T HN 0.388 nan 8.240 nan 0.000 0.446 68 L N 5.286 126.597 121.223 0.147 0.000 2.470 68 L HA 0.595 4.935 4.340 -0.000 0.000 0.253 68 L C 0.921 177.859 176.870 0.113 0.000 1.163 68 L CA -0.259 54.623 54.840 0.070 0.000 0.932 68 L CB 0.792 42.786 42.059 -0.108 0.000 1.213 68 L HN 1.091 nan 8.230 nan 0.000 0.485 69 G N 1.481 110.332 108.800 0.084 0.000 2.525 69 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 69 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 69 G C 0.501 175.440 174.900 0.064 0.000 1.238 69 G CA 0.336 45.479 45.100 0.071 0.000 0.926 69 G HN 0.598 nan 8.290 nan 0.000 0.574 70 E N 0.869 121.099 120.200 0.051 0.000 2.472 70 E HA 0.173 4.523 4.350 -0.000 0.000 0.200 70 E C 1.050 177.663 176.600 0.022 0.000 1.046 70 E CA 0.985 57.402 56.400 0.028 0.000 0.871 70 E CB 0.096 29.807 29.700 0.019 0.000 0.806 70 E HN 0.317 nan 8.360 nan 0.000 0.533 71 K N 0.790 121.228 120.400 0.062 0.000 2.138 71 K HA 0.387 4.707 4.320 -0.000 0.000 0.263 71 K C -0.611 176.018 176.600 0.048 0.000 0.965 71 K CA -1.127 55.178 56.287 0.031 0.000 0.868 71 K CB 1.582 34.133 32.500 0.085 0.000 1.083 71 K HN 0.079 nan 8.250 nan 0.000 0.443 72 L N 2.847 123.992 121.223 -0.131 0.000 2.344 72 L HA 0.509 4.849 4.340 -0.000 0.000 0.272 72 L C -1.394 175.252 176.870 -0.372 0.000 1.035 72 L CA -0.189 54.610 54.840 -0.068 0.000 0.807 72 L CB 0.789 42.807 42.059 -0.067 0.000 1.237 72 L HN 0.506 nan 8.230 nan 0.000 0.442 73 Y N 1.796 122.116 120.300 0.034 0.000 2.597 73 Y HA 0.664 5.215 4.550 0.000 0.000 0.340 73 Y C -0.886 174.983 175.900 -0.051 0.000 1.097 73 Y CA -0.967 57.096 58.100 -0.061 0.000 1.037 73 Y CB 2.237 40.616 38.460 -0.135 0.000 1.305 73 Y HN 0.237 nan 8.280 nan 0.000 0.463 74 V N 3.096 122.988 119.914 -0.038 0.000 2.409 74 V HA 0.283 4.403 4.120 -0.000 0.000 0.290 74 V C -0.631 175.350 176.094 -0.188 0.000 1.017 74 V CA -0.776 61.403 62.300 -0.201 0.000 0.841 74 V CB 1.428 33.087 31.823 -0.273 0.000 1.003 74 V HN 0.592 nan 8.190 nan 0.000 0.426 75 L N 4.534 125.653 121.223 -0.174 0.000 2.540 75 L HA 0.317 4.657 4.340 -0.000 0.000 0.276 75 L C 1.433 178.219 176.870 -0.140 0.000 1.212 75 L CA 0.827 55.566 54.840 -0.169 0.000 0.893 75 L CB 1.018 42.994 42.059 -0.138 0.000 1.138 75 L HN 0.805 nan 8.230 nan 0.000 0.491 76 A N 3.160 125.906 122.820 -0.124 0.000 2.176 76 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 76 A C 1.846 179.427 177.584 -0.004 0.000 1.327 76 A CA 0.896 52.921 52.037 -0.021 0.000 1.015 76 A CB -1.152 17.907 19.000 0.099 0.000 0.818 76 A HN 1.028 nan 8.150 nan 0.000 0.500 77 T N -0.886 113.645 114.554 -0.038 0.000 2.731 77 T HA -0.181 4.169 4.350 -0.000 0.000 0.263 77 T C 1.050 175.747 174.700 -0.006 0.000 1.033 77 T CA 2.303 64.389 62.100 -0.024 0.000 1.160 77 T CB -0.136 68.713 68.868 -0.031 0.000 0.849 77 T HN 0.561 nan 8.240 nan 0.000 0.469 78 S N -1.903 113.799 115.700 0.003 0.000 2.873 78 S HA 0.388 4.858 4.470 -0.000 0.000 0.303 78 S C 0.410 175.022 174.600 0.020 0.000 1.222 78 S CA -0.479 57.723 58.200 0.002 0.000 0.923 78 S CB 1.304 64.500 63.200 -0.006 0.000 1.286 78 S HN 0.444 nan 8.310 nan 0.000 0.571 79 E N 0.727 120.914 120.200 -0.022 0.000 2.190 79 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 79 E C 0.970 177.624 176.600 0.090 0.000 0.978 79 E CA 0.646 57.009 56.400 -0.061 0.000 0.839 79 E CB -0.123 29.388 29.700 -0.315 0.000 0.787 79 E HN 0.321 nan 8.360 nan 0.000 0.473 80 N N 0.674 119.419 118.700 0.075 0.000 2.081 80 N HA -0.103 4.637 4.740 -0.000 0.000 0.191 80 N C 1.755 177.347 175.510 0.136 0.000 1.053 80 N CA 2.019 55.144 53.050 0.126 0.000 0.846 80 N CB -0.603 37.930 38.487 0.077 0.000 1.032 80 N HN -0.007 nan 8.380 nan 0.000 0.431 81 T N 0.653 115.252 114.554 0.076 0.000 2.602 81 T HA -0.227 4.123 4.350 -0.000 0.000 0.264 81 T C 2.018 176.771 174.700 0.090 0.000 1.085 81 T CA 1.594 63.719 62.100 0.042 0.000 1.164 81 T CB -0.933 67.927 68.868 -0.013 0.000 0.860 81 T HN -0.017 nan 8.240 nan 0.000 0.442 82 V N 1.727 121.726 119.914 0.142 0.000 2.287 82 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 82 V C 2.477 178.757 176.094 0.309 0.000 1.053 82 V CA 2.458 64.897 62.300 0.232 0.000 1.027 82 V CB -0.739 31.252 31.823 0.281 0.000 0.646 82 V HN 0.617 nan 8.190 nan 0.000 0.447 83 D N -0.221 120.368 120.400 0.316 0.000 2.092 83 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 83 D C 1.977 178.404 176.300 0.212 0.000 0.994 83 D CA 2.094 56.255 54.000 0.268 0.000 0.828 83 D CB -0.290 40.700 40.800 0.317 0.000 0.963 83 D HN 0.462 nan 8.370 nan 0.000 0.450 84 I N 0.578 121.249 120.570 0.169 0.000 2.151 84 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 84 I C 2.503 178.708 176.117 0.146 0.000 1.080 84 I CA 1.283 62.658 61.300 0.126 0.000 1.339 84 I CB -0.533 37.535 38.000 0.114 0.000 1.039 84 I HN 0.132 nan 8.210 nan 0.000 0.409 85 A N 0.648 123.570 122.820 0.170 0.000 2.076 85 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 85 A C 2.519 180.269 177.584 0.277 0.000 1.160 85 A CA 1.684 53.848 52.037 0.211 0.000 0.653 85 A CB -0.650 18.434 19.000 0.141 0.000 0.801 85 A HN 0.478 nan 8.150 nan 0.000 0.455 86 A N -0.131 122.820 122.820 0.218 0.000 1.933 86 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 86 A C 2.063 179.611 177.584 -0.060 0.000 1.175 86 A CA 1.868 53.901 52.037 -0.006 0.000 0.628 86 A CB -0.380 18.588 19.000 -0.053 0.000 0.814 86 A HN 0.560 nan 8.150 nan 0.000 0.444 87 K N -1.138 119.133 120.400 -0.215 0.000 1.971 87 K HA -0.187 4.133 4.320 -0.000 0.000 0.221 87 K C 1.667 178.003 176.600 -0.439 0.000 1.050 87 K CA 2.128 58.026 56.287 -0.648 0.000 0.967 87 K CB -0.518 31.286 32.500 -1.160 0.000 0.733 87 K HN 0.574 nan 8.250 nan 0.000 0.445 88 Y N 0.095 120.331 120.300 -0.106 0.000 2.651 88 Y HA 0.021 4.571 4.550 -0.000 0.000 0.296 88 Y C 0.909 176.793 175.900 -0.027 0.000 1.150 88 Y CA 0.461 58.528 58.100 -0.055 0.000 1.348 88 Y CB -0.490 37.957 38.460 -0.022 0.000 0.983 88 Y HN 0.208 nan 8.280 nan 0.000 0.555 89 A N -0.363 122.511 122.820 0.091 0.000 2.687 89 A HA -0.213 4.107 4.320 -0.000 0.000 0.299 89 A C -0.179 177.477 177.584 0.119 0.000 1.497 89 A CA 0.134 52.230 52.037 0.099 0.000 0.751 89 A CB -2.342 16.682 19.000 0.039 0.000 1.048 89 A HN 0.220 nan 8.150 nan 0.000 0.464 90 L N 0.181 121.482 121.223 0.130 0.000 2.418 90 L HA 0.599 4.939 4.340 -0.000 0.000 0.265 90 L C -1.648 175.143 176.870 -0.132 0.000 1.143 90 L CA -1.609 53.221 54.840 -0.017 0.000 0.809 90 L CB 0.339 42.415 42.059 0.028 0.000 1.124 90 L HN 0.226 nan 8.230 nan 0.000 0.456 91 P HA 0.355 nan 4.420 nan 0.000 0.276 91 P C -1.096 175.880 177.300 -0.539 0.000 1.252 91 P CA -0.467 62.241 63.100 -0.653 0.000 0.802 91 P CB 0.693 32.052 31.700 -0.568 0.000 1.035 92 L N 0.197 120.953 121.223 -0.780 0.000 2.330 92 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 92 L C -0.475 176.037 176.870 -0.597 0.000 1.013 92 L CA -1.198 53.285 54.840 -0.595 0.000 0.816 92 L CB 2.023 43.640 42.059 -0.736 0.000 1.287 92 L HN 0.006 nan 8.230 nan 0.000 0.435 93 V N 2.404 122.018 119.914 -0.500 0.000 2.326 93 V HA 0.324 4.444 4.120 -0.000 0.000 0.281 93 V C -0.449 175.390 176.094 -0.425 0.000 1.015 93 V CA -0.439 61.586 62.300 -0.459 0.000 0.823 93 V CB 0.956 32.570 31.823 -0.348 0.000 1.009 93 V HN 0.338 nan 8.190 nan 0.000 0.436 94 F N 4.559 124.411 119.950 -0.164 0.000 2.456 94 F HA 0.369 4.896 4.527 -0.000 0.000 0.358 94 F C 0.984 176.670 175.800 -0.191 0.000 1.095 94 F CA -0.684 57.231 58.000 -0.141 0.000 1.216 94 F CB 0.616 39.553 39.000 -0.105 0.000 1.125 94 F HN 0.412 nan 8.300 nan 0.000 0.549 95 K N 4.634 125.013 120.400 -0.035 0.000 2.172 95 K HA 0.104 4.424 4.320 -0.000 0.000 0.276 95 K C 1.117 177.616 176.600 -0.168 0.000 1.013 95 K CA -0.699 55.459 56.287 -0.215 0.000 0.913 95 K CB 0.967 33.244 32.500 -0.371 0.000 1.055 95 K HN 0.949 nan 8.250 nan 0.000 0.461 96 W N 5.088 126.260 121.300 -0.212 0.000 2.296 96 W HA -0.317 4.343 4.660 -0.000 0.000 0.296 96 W C 0.588 177.146 176.519 0.065 0.000 1.220 96 W CA 2.175 59.478 57.345 -0.070 0.000 1.223 96 W CB -0.559 28.838 29.460 -0.104 0.000 1.139 96 W HN 0.895 nan 8.180 nan 0.000 0.534 97 D N 0.264 120.102 120.400 -0.936 0.000 2.301 97 D HA -0.105 4.535 4.640 -0.000 0.000 0.206 97 D C 0.044 176.151 176.300 -0.321 0.000 0.979 97 D CA 0.335 53.788 54.000 -0.911 0.000 0.874 97 D CB -0.770 39.146 40.800 -1.473 0.000 0.968 97 D HN -0.010 nan 8.370 nan 0.000 0.510 98 D N 1.616 121.891 120.400 -0.209 0.000 2.399 98 D HA 0.085 4.725 4.640 -0.000 0.000 0.241 98 D C 0.546 176.828 176.300 -0.030 0.000 1.133 98 D CA -0.302 53.645 54.000 -0.088 0.000 0.890 98 D CB 1.947 42.718 40.800 -0.050 0.000 1.201 98 D HN 0.260 nan 8.370 nan 0.000 0.432 99 I N 1.445 122.007 120.570 -0.013 0.000 2.648 99 I HA -0.113 4.057 4.170 -0.000 0.000 0.284 99 I C 1.379 177.500 176.117 0.008 0.000 1.153 99 I CA -0.158 61.151 61.300 0.014 0.000 1.426 99 I CB 0.366 38.372 38.000 0.010 0.000 1.381 99 I HN 0.328 nan 8.210 nan 0.000 0.571 100 N N 4.476 123.193 118.700 0.029 0.000 2.322 100 N HA -0.236 4.504 4.740 -0.000 0.000 0.189 100 N C 1.269 176.742 175.510 -0.061 0.000 1.012 100 N CA 1.715 54.767 53.050 0.003 0.000 0.880 100 N CB 0.114 38.618 38.487 0.028 0.000 0.967 100 N HN 0.695 nan 8.380 nan 0.000 0.439 101 E N -0.406 119.767 120.200 -0.046 0.000 2.204 101 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 101 E C 1.083 177.638 176.600 -0.075 0.000 0.989 101 E CA 0.844 57.204 56.400 -0.066 0.000 0.824 101 E CB 0.076 29.750 29.700 -0.043 0.000 0.756 101 E HN 0.443 nan 8.360 nan 0.000 0.477 102 E N 0.014 120.181 120.200 -0.056 0.000 2.452 102 E HA 0.075 4.425 4.350 -0.000 0.000 0.197 102 E C 1.052 177.625 176.600 -0.046 0.000 1.022 102 E CA 0.098 56.470 56.400 -0.047 0.000 0.890 102 E CB 0.333 30.015 29.700 -0.030 0.000 0.918 102 E HN -0.012 nan 8.360 nan 0.000 0.496 103 R N -0.199 120.256 120.500 -0.074 0.000 2.356 103 R HA 0.165 4.505 4.340 -0.000 0.000 0.234 103 R C 0.442 176.556 176.300 -0.310 0.000 0.929 103 R CA 0.123 56.154 56.100 -0.116 0.000 1.084 103 R CB 0.382 30.664 30.300 -0.031 0.000 1.105 103 R HN 0.071 nan 8.270 nan 0.000 0.515 104 L N -0.318 120.752 121.223 -0.255 0.000 2.658 104 L HA 0.051 4.391 4.340 -0.000 0.000 0.201 104 L C 1.856 178.622 176.870 -0.174 0.000 1.050 104 L CA 1.059 55.694 54.840 -0.341 0.000 0.893 104 L CB -0.092 41.733 42.059 -0.389 0.000 1.503 104 L HN -0.093 nan 8.230 nan 0.000 0.485 105 K N -0.340 119.996 120.400 -0.107 0.000 2.160 105 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 105 K C 1.793 178.411 176.600 0.030 0.000 1.047 105 K CA 1.432 57.695 56.287 -0.041 0.000 0.930 105 K CB -0.485 31.987 32.500 -0.046 0.000 0.720 105 K HN 0.210 nan 8.250 nan 0.000 0.450 106 L N 1.084 122.329 121.223 0.038 0.000 2.044 106 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 106 L C 2.489 179.509 176.870 0.249 0.000 1.075 106 L CA 1.094 56.025 54.840 0.151 0.000 0.747 106 L CB -0.780 41.374 42.059 0.158 0.000 0.903 106 L HN 0.304 nan 8.230 nan 0.000 0.435 107 L N -0.593 120.707 121.223 0.128 0.000 2.083 107 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 107 L C 2.757 179.734 176.870 0.177 0.000 1.083 107 L CA 1.961 56.899 54.840 0.164 0.000 0.752 107 L CB -0.686 41.307 42.059 -0.111 0.000 0.899 107 L HN 0.185 nan 8.230 nan 0.000 0.433 108 S N -1.149 114.610 115.700 0.100 0.000 2.353 108 S HA -0.258 4.212 4.470 -0.000 0.000 0.222 108 S C 2.029 176.735 174.600 0.177 0.000 1.035 108 S CA 1.560 59.818 58.200 0.097 0.000 1.025 108 S CB -0.704 62.528 63.200 0.054 0.000 0.902 108 S HN 0.531 nan 8.310 nan 0.000 0.440 109 F N 1.174 121.168 119.950 0.073 0.000 2.126 109 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 109 F C 2.010 177.892 175.800 0.136 0.000 1.096 109 F CA 1.656 59.705 58.000 0.082 0.000 1.255 109 F CB -0.940 38.106 39.000 0.077 0.000 0.997 109 F HN 0.417 nan 8.300 nan 0.000 0.479 110 Y N 1.569 121.963 120.300 0.157 0.000 2.006 110 Y HA -0.376 4.174 4.550 0.000 0.000 0.266 110 Y C 2.268 178.170 175.900 0.003 0.000 1.133 110 Y CA 2.457 60.622 58.100 0.108 0.000 1.098 110 Y CB -1.196 37.392 38.460 0.213 0.000 0.969 110 Y HN 0.061 nan 8.280 nan 0.000 0.482 111 N N 0.543 119.287 118.700 0.073 0.000 2.314 111 N HA -0.259 4.481 4.740 -0.000 0.000 0.191 111 N C 1.700 177.115 175.510 -0.159 0.000 1.007 111 N CA 1.490 54.499 53.050 -0.068 0.000 0.883 111 N CB -0.660 37.851 38.487 0.040 0.000 0.969 111 N HN 0.588 nan 8.380 nan 0.000 0.441 112 A N 0.208 122.908 122.820 -0.200 0.000 1.840 112 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 112 A C 2.359 179.728 177.584 -0.358 0.000 1.198 112 A CA 1.568 53.439 52.037 -0.277 0.000 0.608 112 A CB -0.881 17.901 19.000 -0.364 0.000 0.839 112 A HN 0.248 nan 8.150 nan 0.000 0.443 113 S N 0.543 115.973 115.700 -0.450 0.000 2.365 113 S HA -0.165 4.305 4.470 -0.000 0.000 0.221 113 S C 2.335 176.726 174.600 -0.349 0.000 1.037 113 S CA 1.627 59.565 58.200 -0.436 0.000 1.060 113 S CB -0.944 62.080 63.200 -0.294 0.000 0.974 113 S HN 0.885 nan 8.310 nan 0.000 0.427 114 A N 1.257 123.887 122.820 -0.316 0.000 1.859 114 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 114 A C 1.847 179.325 177.584 -0.177 0.000 1.242 114 A CA 2.065 53.946 52.037 -0.260 0.000 0.661 114 A CB -1.252 17.464 19.000 -0.474 0.000 0.842 114 A HN 0.490 nan 8.150 nan 0.000 0.455 115 S N -0.031 115.559 115.700 -0.184 0.000 4.053 115 S HA 0.233 4.703 4.470 -0.000 0.000 0.184 115 S C 0.507 174.996 174.600 -0.184 0.000 1.324 115 S CA 0.513 58.630 58.200 -0.139 0.000 0.956 115 S CB -0.663 62.474 63.200 -0.105 0.000 1.503 115 S HN 0.493 nan 8.310 nan 0.000 0.440 116 K N 1.949 122.209 120.400 -0.234 0.000 2.974 116 K HA 0.055 4.375 4.320 -0.000 0.000 0.144 116 K C -1.237 175.083 176.600 -0.468 0.000 1.066 116 K CA -0.090 55.986 56.287 -0.352 0.000 1.110 116 K CB 0.111 32.330 32.500 -0.468 0.000 0.748 116 K HN 0.497 nan 8.250 nan 0.000 0.389 117 Y N -0.430 119.794 120.300 -0.127 0.000 2.922 117 Y HA 0.150 4.700 4.550 -0.000 0.000 0.294 117 Y C 0.092 175.927 175.900 -0.107 0.000 0.979 117 Y CA -0.110 57.914 58.100 -0.126 0.000 1.228 117 Y CB 0.247 38.611 38.460 -0.161 0.000 1.425 117 Y HN 0.190 nan 8.280 nan 0.000 0.588 118 N N -0.747 117.971 118.700 0.030 0.000 2.863 118 N HA -0.179 4.561 4.740 -0.000 0.000 0.245 118 N C -0.713 174.793 175.510 -0.007 0.000 1.001 118 N CA 0.922 53.970 53.050 -0.004 0.000 0.901 118 N CB -0.725 37.760 38.487 -0.004 0.000 1.124 118 N HN -0.011 nan 8.380 nan 0.000 0.582 119 K N 1.803 122.201 120.400 -0.002 0.000 2.307 119 K HA 0.037 4.357 4.320 -0.000 0.000 0.285 119 K C 0.306 176.892 176.600 -0.022 0.000 1.073 119 K CA 0.001 56.277 56.287 -0.018 0.000 0.996 119 K CB -0.240 32.241 32.500 -0.031 0.000 0.994 119 K HN 0.326 nan 8.250 nan 0.000 0.452 120 N N 3.557 122.252 118.700 -0.009 0.000 2.412 120 N HA -0.086 4.654 4.740 -0.000 0.000 0.254 120 N C 0.201 175.721 175.510 0.017 0.000 1.232 120 N CA 0.118 53.168 53.050 0.001 0.000 0.880 120 N CB 0.523 39.013 38.487 0.006 0.000 1.076 120 N HN 0.333 nan 8.380 nan 0.000 0.458 121 I N 2.216 122.804 120.570 0.030 0.000 4.288 121 I HA -0.039 4.131 4.170 -0.000 0.000 0.331 121 I C 1.138 177.316 176.117 0.101 0.000 1.322 121 I CA -0.059 61.291 61.300 0.083 0.000 1.149 121 I CB -0.575 37.471 38.000 0.077 0.000 1.112 121 I HN 0.569 nan 8.210 nan 0.000 0.403 122 D N 2.480 122.919 120.400 0.066 0.000 2.564 122 D HA -0.221 4.419 4.640 -0.000 0.000 0.209 122 D C 1.331 177.674 176.300 0.073 0.000 1.075 122 D CA 1.700 55.737 54.000 0.062 0.000 0.922 122 D CB -0.637 40.188 40.800 0.042 0.000 1.186 122 D HN 0.240 nan 8.370 nan 0.000 0.487 123 L N -0.035 121.223 121.223 0.058 0.000 2.858 123 L HA 0.215 4.555 4.340 -0.000 0.000 0.243 123 L C -0.201 176.701 176.870 0.053 0.000 1.416 123 L CA -0.129 54.743 54.840 0.052 0.000 1.182 123 L CB -0.574 41.508 42.059 0.038 0.000 1.564 123 L HN -0.209 nan 8.230 nan 0.000 0.436 124 V N 0.741 120.706 119.914 0.085 0.000 2.327 124 V HA 0.341 4.461 4.120 -0.000 0.000 0.272 124 V C 0.485 176.641 176.094 0.103 0.000 1.019 124 V CA -0.656 61.690 62.300 0.076 0.000 0.814 124 V CB 0.744 32.647 31.823 0.132 0.000 1.040 124 V HN 0.436 nan 8.190 nan 0.000 0.440 125 R N 3.687 124.209 120.500 0.036 0.000 2.446 125 R HA 0.220 4.560 4.340 -0.000 0.000 0.314 125 R C 0.352 176.652 176.300 -0.001 0.000 1.003 125 R CA 0.110 56.222 56.100 0.020 0.000 1.018 125 R CB 0.294 30.587 30.300 -0.011 0.000 0.945 125 R HN 0.696 nan 8.270 nan 0.000 0.419 126 H N 1.449 120.445 119.070 -0.124 0.000 2.277 126 H HA 0.174 4.730 4.556 -0.000 0.000 0.301 126 H C -0.150 175.024 175.328 -0.256 0.000 1.655 126 H CA -0.295 55.634 56.048 -0.198 0.000 1.483 126 H CB 1.063 30.702 29.762 -0.206 0.000 1.741 126 H HN 0.289 nan 8.280 nan 0.000 0.712 127 Q N 1.112 120.769 119.800 -0.239 0.000 2.331 127 Q HA 0.235 4.575 4.340 -0.000 0.000 0.249 127 Q C -2.091 173.744 176.000 -0.275 0.000 0.913 127 Q CA -0.490 55.114 55.803 -0.331 0.000 0.874 127 Q CB 1.236 29.713 28.738 -0.436 0.000 1.384 127 Q HN 0.295 nan 8.270 nan 0.000 0.427 128 L N 4.060 125.107 121.223 -0.295 0.000 2.292 128 L HA 0.596 4.936 4.340 -0.000 0.000 0.284 128 L C -1.058 175.772 176.870 -0.066 0.000 1.065 128 L CA 0.200 54.930 54.840 -0.184 0.000 0.806 128 L CB 1.069 42.896 42.059 -0.386 0.000 1.175 128 L HN 0.829 nan 8.230 nan 0.000 0.431 129 M N 7.077 126.657 119.600 -0.033 0.000 2.066 129 M HA 0.480 4.960 4.480 -0.000 0.000 0.340 129 M C -1.383 175.022 176.300 0.176 0.000 1.053 129 M CA -0.270 55.013 55.300 -0.028 0.000 0.983 129 M CB 0.905 33.312 32.600 -0.321 0.000 1.520 129 M HN 0.399 nan 8.290 nan 0.000 0.428 130 L N 1.892 123.280 121.223 0.275 0.000 2.431 130 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 130 L C -0.549 176.363 176.870 0.071 0.000 0.978 130 L CA -0.857 54.120 54.840 0.229 0.000 0.822 130 L CB 1.860 44.036 42.059 0.195 0.000 1.310 130 L HN 0.556 nan 8.230 nan 0.000 0.409 131 H N 0.587 119.677 119.070 0.033 0.000 2.629 131 H HA 0.562 5.118 4.556 -0.000 0.000 0.357 131 H C -0.724 174.437 175.328 -0.279 0.000 1.121 131 H CA -0.072 55.796 56.048 -0.299 0.000 1.406 131 H CB 1.520 31.054 29.762 -0.380 0.000 1.456 131 H HN 0.257 nan 8.280 nan 0.000 0.579 132 V N 3.171 122.954 119.914 -0.219 0.000 2.876 132 V HA 0.265 4.385 4.120 -0.000 0.000 0.312 132 V C -0.647 175.399 176.094 -0.079 0.000 1.085 132 V CA -0.804 61.399 62.300 -0.163 0.000 0.945 132 V CB 2.103 33.748 31.823 -0.297 0.000 1.017 132 V HN 0.789 nan 8.190 nan 0.000 0.428 133 N N 1.838 120.519 118.700 -0.032 0.000 2.454 133 N HA 0.660 5.400 4.740 -0.000 0.000 0.291 133 N C -1.542 173.981 175.510 0.022 0.000 1.079 133 N CA -0.133 52.909 53.050 -0.014 0.000 0.893 133 N CB 2.231 40.685 38.487 -0.056 0.000 1.512 133 N HN 0.355 nan 8.380 nan 0.000 0.497 134 V N 3.050 122.998 119.914 0.057 0.000 2.577 134 V HA 0.646 4.766 4.120 -0.000 0.000 0.303 134 V C -0.543 175.583 176.094 0.053 0.000 1.042 134 V CA -0.769 61.576 62.300 0.076 0.000 0.872 134 V CB 1.920 33.835 31.823 0.154 0.000 0.998 134 V HN 0.725 nan 8.190 nan 0.000 0.423 135 N N 3.060 121.786 118.700 0.044 0.000 4.389 135 N HA 0.045 4.785 4.740 -0.000 0.000 0.182 135 N C 0.670 176.193 175.510 0.022 0.000 1.101 135 N CA -0.180 52.885 53.050 0.026 0.000 1.036 135 N CB 1.668 40.161 38.487 0.010 0.000 1.596 135 N HN 0.635 nan 8.380 nan 0.000 0.880 136 E N 1.562 121.777 120.200 0.024 0.000 2.370 136 E HA -0.238 4.112 4.350 -0.000 0.000 0.232 136 E C 0.943 177.550 176.600 0.012 0.000 1.117 136 E CA 2.420 58.832 56.400 0.021 0.000 0.963 136 E CB -0.235 29.471 29.700 0.010 0.000 0.810 136 E HN 0.616 nan 8.360 nan 0.000 0.464 137 A N 1.195 124.019 122.820 0.007 0.000 3.077 137 A HA 0.098 4.418 4.320 -0.000 0.000 0.255 137 A C 0.369 177.953 177.584 -0.000 0.000 1.728 137 A CA -0.079 51.960 52.037 0.003 0.000 1.383 137 A CB -0.791 18.210 19.000 0.001 0.000 1.097 137 A HN 0.256 nan 8.150 nan 0.000 0.634 138 E N -0.201 119.998 120.200 -0.002 0.000 2.474 138 E HA -0.228 4.122 4.350 -0.000 0.000 0.207 138 E C 1.411 178.001 176.600 -0.016 0.000 1.087 138 E CA 1.318 57.711 56.400 -0.011 0.000 0.894 138 E CB -0.275 29.416 29.700 -0.015 0.000 0.827 138 E HN 0.638 nan 8.360 nan 0.000 0.575 139 T N -0.925 113.624 114.554 -0.009 0.000 3.023 139 T HA 0.029 4.379 4.350 -0.000 0.000 0.249 139 T C 1.671 176.367 174.700 -0.006 0.000 1.050 139 T CA 0.456 62.551 62.100 -0.008 0.000 1.088 139 T CB 0.110 68.977 68.868 -0.003 0.000 0.946 139 T HN 0.157 nan 8.240 nan 0.000 0.480 140 V N 2.336 122.247 119.914 -0.005 0.000 2.214 140 V HA -0.055 4.065 4.120 -0.000 0.000 0.245 140 V C 2.753 178.841 176.094 -0.009 0.000 1.047 140 V CA 2.704 65.001 62.300 -0.004 0.000 0.998 140 V CB -1.525 30.296 31.823 -0.002 0.000 0.633 140 V HN 0.576 nan 8.190 nan 0.000 0.446 141 A N 0.259 123.070 122.820 -0.014 0.000 1.916 141 A HA -0.407 3.913 4.320 -0.000 0.000 0.224 141 A C 2.196 179.761 177.584 -0.031 0.000 1.366 141 A CA 3.112 55.134 52.037 -0.025 0.000 0.692 141 A CB -1.117 17.866 19.000 -0.029 0.000 0.841 141 A HN 0.701 nan 8.150 nan 0.000 0.480 142 K N -0.916 119.468 120.400 -0.027 0.000 2.173 142 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 142 K C 2.070 178.663 176.600 -0.012 0.000 1.046 142 K CA 1.550 57.824 56.287 -0.021 0.000 0.929 142 K CB -0.190 32.301 32.500 -0.015 0.000 0.720 142 K HN 0.815 nan 8.250 nan 0.000 0.453 143 E N 1.349 121.545 120.200 -0.007 0.000 2.076 143 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 143 E C 1.708 178.309 176.600 0.002 0.000 0.979 143 E CA 0.912 57.313 56.400 0.002 0.000 0.807 143 E CB 0.220 29.924 29.700 0.006 0.000 0.761 143 E HN 0.484 nan 8.360 nan 0.000 0.454 144 E N 0.135 120.333 120.200 -0.004 0.000 2.435 144 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 144 E C 2.093 178.685 176.600 -0.013 0.000 1.029 144 E CA 0.226 56.626 56.400 0.001 0.000 0.865 144 E CB 0.029 29.728 29.700 -0.001 0.000 0.833 144 E HN 0.265 nan 8.360 nan 0.000 0.510 145 L N 0.507 121.702 121.223 -0.046 0.000 2.316 145 L HA 0.128 4.468 4.340 -0.000 0.000 0.207 145 L C 2.487 179.328 176.870 -0.049 0.000 1.070 145 L CA 0.393 55.168 54.840 -0.108 0.000 0.820 145 L CB 0.115 42.092 42.059 -0.137 0.000 0.992 145 L HN -0.015 nan 8.230 nan 0.000 0.466 146 K N -0.137 120.251 120.400 -0.021 0.000 2.147 146 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 146 K C 2.025 178.614 176.600 -0.018 0.000 1.049 146 K CA 1.271 57.549 56.287 -0.015 0.000 0.936 146 K CB 0.029 32.525 32.500 -0.007 0.000 0.722 146 K HN 0.154 nan 8.250 nan 0.000 0.446 147 L N 0.550 121.779 121.223 0.010 0.000 1.943 147 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 147 L C 2.086 178.994 176.870 0.063 0.000 1.074 147 L CA 1.917 56.774 54.840 0.027 0.000 0.759 147 L CB -0.961 41.121 42.059 0.038 0.000 0.888 147 L HN 0.235 nan 8.230 nan 0.000 0.433 148 Y N 0.255 120.513 120.300 -0.069 0.000 1.967 148 Y HA -0.404 4.146 4.550 -0.000 0.000 0.255 148 Y C 2.379 178.240 175.900 -0.065 0.000 1.197 148 Y CA 2.593 60.650 58.100 -0.072 0.000 1.088 148 Y CB -0.717 37.627 38.460 -0.195 0.000 0.917 148 Y HN 0.293 nan 8.280 nan 0.000 0.497 149 I N 0.207 120.917 120.570 0.233 0.000 2.151 149 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 149 I C 2.582 178.695 176.117 -0.007 0.000 1.080 149 I CA 1.965 63.396 61.300 0.217 0.000 1.339 149 I CB -0.715 37.421 38.000 0.227 0.000 1.039 149 I HN 0.373 nan 8.210 nan 0.000 0.409 150 E N 1.530 121.656 120.200 -0.123 0.000 2.267 150 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 150 E C 1.577 178.090 176.600 -0.144 0.000 0.998 150 E CA 1.753 57.980 56.400 -0.289 0.000 0.830 150 E CB -0.393 29.163 29.700 -0.240 0.000 0.751 150 E HN 0.615 nan 8.360 nan 0.000 0.491 151 N N -1.404 117.264 118.700 -0.053 0.000 2.424 151 N HA -0.109 4.631 4.740 -0.000 0.000 0.178 151 N C 1.524 177.021 175.510 -0.022 0.000 1.060 151 N CA 0.442 53.492 53.050 -0.000 0.000 0.901 151 N CB -0.000 38.511 38.487 0.041 0.000 0.979 151 N HN 0.153 nan 8.380 nan 0.000 0.451 152 Y N -0.217 119.912 120.300 -0.285 0.000 2.351 152 Y HA 0.159 4.709 4.550 -0.000 0.000 0.291 152 Y C 2.037 177.773 175.900 -0.274 0.000 1.153 152 Y CA 0.727 58.538 58.100 -0.481 0.000 1.193 152 Y CB -0.922 37.103 38.460 -0.725 0.000 1.187 152 Y HN -0.116 nan 8.280 nan 0.000 0.524 153 V N 2.215 121.816 119.914 -0.522 0.000 2.352 153 V HA -0.543 3.577 4.120 -0.000 0.000 0.247 153 V C 2.323 178.176 176.094 -0.403 0.000 1.073 153 V CA 3.606 65.633 62.300 -0.454 0.000 1.104 153 V CB -1.819 29.823 31.823 -0.302 0.000 0.847 153 V HN 0.814 nan 8.190 nan 0.000 0.472 154 A N -0.377 122.301 122.820 -0.237 0.000 1.899 154 A HA -0.463 3.857 4.320 -0.000 0.000 0.230 154 A C 2.600 180.084 177.584 -0.167 0.000 1.593 154 A CA 4.383 56.343 52.037 -0.127 0.000 0.728 154 A CB -1.877 17.070 19.000 -0.088 0.000 0.848 154 A HN 1.436 nan 8.150 nan 0.000 0.490 155 C N -2.246 116.892 119.300 -0.272 0.000 2.659 155 C HA -0.067 4.393 4.460 -0.000 0.000 0.289 155 C C 2.605 177.482 174.990 -0.188 0.000 1.227 155 C CA 1.470 60.357 59.018 -0.218 0.000 1.770 155 C CB -1.923 25.666 27.740 -0.251 0.000 2.066 155 C HN 0.611 nan 8.230 nan 0.000 0.447 156 T N -0.939 113.444 114.554 -0.285 0.000 2.736 156 T HA -0.247 4.103 4.350 -0.000 0.000 0.265 156 T C 0.926 175.572 174.700 -0.091 0.000 1.031 156 T CA 2.446 64.442 62.100 -0.173 0.000 1.155 156 T CB -0.539 68.177 68.868 -0.254 0.000 0.849 156 T HN 0.687 nan 8.240 nan 0.000 0.471 157 Q N 0.307 120.053 119.800 -0.089 0.000 2.430 157 Q HA -0.094 4.246 4.340 -0.000 0.000 0.307 157 Q C -2.684 173.302 176.000 -0.024 0.000 1.434 157 Q CA 0.171 55.951 55.803 -0.039 0.000 0.762 157 Q CB -1.028 27.696 28.738 -0.022 0.000 1.093 157 Q HN 0.442 nan 8.270 nan 0.000 0.370 158 P HA 0.162 nan 4.420 nan 0.000 0.282 158 P C 0.077 177.392 177.300 0.026 0.000 1.262 158 P CA -0.108 62.994 63.100 0.003 0.000 0.773 158 P CB 0.849 32.558 31.700 0.014 0.000 0.879 159 S N 2.186 117.895 115.700 0.014 0.000 3.844 159 S HA 0.000 4.470 4.470 -0.000 0.000 0.193 159 S C 0.823 175.441 174.600 0.031 0.000 1.255 159 S CA -0.139 58.070 58.200 0.015 0.000 1.028 159 S CB -1.383 61.819 63.200 0.003 0.000 1.436 159 S HN 0.709 nan 8.310 nan 0.000 0.442 160 N N 0.166 118.901 118.700 0.058 0.000 2.259 160 N HA -0.087 4.653 4.740 -0.000 0.000 0.321 160 N C 0.266 175.867 175.510 0.151 0.000 0.912 160 N CA -0.260 52.840 53.050 0.084 0.000 0.627 160 N CB -0.926 37.610 38.487 0.082 0.000 2.191 160 N HN 0.344 nan 8.380 nan 0.000 0.910 161 F N 2.420 122.367 119.950 -0.005 0.000 2.738 161 F HA 0.370 4.897 4.527 -0.000 0.000 0.301 161 F C 0.216 176.011 175.800 -0.007 0.000 1.269 161 F CA 0.253 58.252 58.000 -0.003 0.000 1.441 161 F CB -1.123 37.872 39.000 -0.008 0.000 1.101 161 F HN 0.242 nan 8.300 nan 0.000 0.545 162 N N -1.349 117.301 118.700 -0.084 0.000 2.194 162 N HA 0.223 4.963 4.740 -0.000 0.000 0.231 162 N C 1.188 176.643 175.510 -0.091 0.000 1.247 162 N CA 0.280 53.238 53.050 -0.153 0.000 0.884 162 N CB 0.730 39.155 38.487 -0.103 0.000 1.146 162 N HN 0.342 nan 8.380 nan 0.000 0.516 163 G N 0.092 108.864 108.800 -0.046 0.000 2.509 163 G HA2 0.327 4.287 3.960 -0.000 0.000 0.168 163 G HA3 0.327 4.287 3.960 -0.000 0.000 0.168 163 G C -0.461 174.459 174.900 0.034 0.000 1.415 163 G CA 0.183 45.281 45.100 -0.004 0.000 0.686 163 G HN 0.240 nan 8.290 nan 0.000 0.677 164 S N -0.858 114.911 115.700 0.114 0.000 2.712 164 S HA 0.261 4.731 4.470 -0.000 0.000 0.279 164 S C -0.651 174.083 174.600 0.222 0.000 1.025 164 S CA -0.302 58.029 58.200 0.219 0.000 0.861 164 S CB 0.263 63.548 63.200 0.142 0.000 1.091 164 S HN 1.231 nan 8.310 nan 0.000 0.457 165 I N -1.300 119.412 120.570 0.237 0.000 2.889 165 I HA 0.549 4.719 4.170 -0.000 0.000 0.315 165 I C -0.604 175.572 176.117 0.098 0.000 1.207 165 I CA -0.438 60.941 61.300 0.131 0.000 1.202 165 I CB -0.575 37.445 38.000 0.033 0.000 1.693 165 I HN 0.424 nan 8.210 nan 0.000 0.538 166 D N 0.511 120.969 120.400 0.097 0.000 2.366 166 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 166 D C 2.194 178.538 176.300 0.074 0.000 1.022 166 D CA 0.684 54.729 54.000 0.075 0.000 0.868 166 D CB 0.600 41.440 40.800 0.067 0.000 0.953 166 D HN 0.484 nan 8.370 nan 0.000 0.514 167 S N -0.007 115.739 115.700 0.078 0.000 2.362 167 S HA -0.042 4.428 4.470 -0.000 0.000 0.221 167 S C 1.959 176.617 174.600 0.097 0.000 1.032 167 S CA 0.520 58.765 58.200 0.074 0.000 0.973 167 S CB -0.232 63.004 63.200 0.059 0.000 0.849 167 S HN 0.133 nan 8.310 nan 0.000 0.465 168 I N 1.696 122.333 120.570 0.111 0.000 2.127 168 I HA -0.208 3.962 4.170 -0.000 0.000 0.241 168 I C 2.293 178.527 176.117 0.195 0.000 1.075 168 I CA 1.657 63.054 61.300 0.162 0.000 1.334 168 I CB -0.499 37.619 38.000 0.196 0.000 1.040 168 I HN 0.347 nan 8.210 nan 0.000 0.405 169 I N 0.130 120.790 120.570 0.151 0.000 2.264 169 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 169 I C 2.603 178.774 176.117 0.089 0.000 1.111 169 I CA 1.449 62.817 61.300 0.113 0.000 1.382 169 I CB -0.533 37.504 38.000 0.062 0.000 1.060 169 I HN 0.341 nan 8.210 nan 0.000 0.418 170 Q N 0.406 120.258 119.800 0.086 0.000 2.135 170 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 170 Q C 2.420 178.513 176.000 0.155 0.000 0.981 170 Q CA 1.983 57.834 55.803 0.081 0.000 0.856 170 Q CB -0.003 28.784 28.738 0.082 0.000 0.902 170 Q HN 0.445 nan 8.270 nan 0.000 0.425 171 S N 0.378 116.183 115.700 0.174 0.000 2.406 171 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 171 S C 0.851 175.620 174.600 0.282 0.000 1.020 171 S CA 0.341 58.674 58.200 0.221 0.000 0.965 171 S CB -0.076 63.224 63.200 0.168 0.000 0.798 171 S HN 0.353 nan 8.310 nan 0.000 0.488 172 N N 0.735 119.585 118.700 0.250 0.000 2.381 172 N HA 0.260 5.000 4.740 -0.000 0.000 0.289 172 N C -0.706 174.908 175.510 0.173 0.000 1.288 172 N CA -0.006 53.191 53.050 0.245 0.000 0.960 172 N CB 0.495 39.147 38.487 0.275 0.000 1.116 172 N HN -0.061 nan 8.380 nan 0.000 0.557 173 V N 1.096 121.068 119.914 0.098 0.000 2.284 173 V HA 0.222 4.342 4.120 -0.000 0.000 0.274 173 V C 0.192 176.247 176.094 -0.065 0.000 1.023 173 V CA -0.528 61.771 62.300 -0.001 0.000 0.808 173 V CB 0.510 32.368 31.823 0.059 0.000 1.035 173 V HN 0.767 nan 8.190 nan 0.000 0.445 174 T N 0.976 115.459 114.554 -0.119 0.000 2.950 174 T HA 0.971 5.321 4.350 -0.000 0.000 0.288 174 T C 0.405 175.034 174.700 -0.118 0.000 1.035 174 T CA 0.150 62.190 62.100 -0.099 0.000 1.028 174 T CB 2.347 71.165 68.868 -0.085 0.000 1.109 174 T HN 1.357 nan 8.240 nan 0.000 0.514 175 G N 1.055 109.812 108.800 -0.071 0.000 2.390 175 G HA2 0.283 4.243 3.960 -0.000 0.000 0.202 175 G HA3 0.283 4.243 3.960 -0.000 0.000 0.202 175 G C -0.467 174.422 174.900 -0.018 0.000 1.210 175 G CA -0.105 44.959 45.100 -0.059 0.000 1.271 175 G HN 2.012 nan 8.290 nan 0.000 0.543 176 S N -1.005 114.692 115.700 -0.005 0.000 2.571 176 S HA 0.622 5.092 4.470 -0.000 0.000 0.284 176 S C 0.301 174.948 174.600 0.078 0.000 1.128 176 S CA 0.450 58.676 58.200 0.044 0.000 0.970 176 S CB 2.374 65.598 63.200 0.040 0.000 1.039 176 S HN 1.785 nan 8.310 nan 0.000 0.485 177 Y N 3.600 123.898 120.300 -0.004 0.000 1.603 177 Y HA -0.448 4.102 4.550 -0.000 0.000 0.158 177 Y C 2.197 178.098 175.900 0.001 0.000 0.905 177 Y CA 2.784 60.885 58.100 0.001 0.000 0.786 177 Y CB -0.597 37.859 38.460 -0.006 0.000 0.711 177 Y HN 0.853 nan 8.280 nan 0.000 0.640 178 K N -0.243 120.310 120.400 0.255 0.000 2.169 178 K HA -0.307 4.013 4.320 -0.000 0.000 0.213 178 K C 1.645 178.241 176.600 -0.007 0.000 1.050 178 K CA 2.028 58.391 56.287 0.126 0.000 0.935 178 K CB -0.546 32.046 32.500 0.153 0.000 0.722 178 K HN 0.603 nan 8.250 nan 0.000 0.468 179 D N 0.656 121.058 120.400 0.003 0.000 2.121 179 D HA -0.075 4.565 4.640 -0.000 0.000 0.209 179 D C 2.283 178.569 176.300 -0.024 0.000 0.981 179 D CA 0.996 54.993 54.000 -0.004 0.000 0.875 179 D CB -0.665 40.133 40.800 -0.003 0.000 1.016 179 D HN 0.170 nan 8.370 nan 0.000 0.452 180 C N 1.035 120.302 119.300 -0.055 0.000 2.288 180 C HA -0.264 4.196 4.460 -0.000 0.000 0.260 180 C C 2.726 177.701 174.990 -0.026 0.000 1.094 180 C CA 0.750 59.738 59.018 -0.051 0.000 1.822 180 C CB -1.415 26.276 27.740 -0.082 0.000 2.004 180 C HN 0.377 nan 8.230 nan 0.000 0.420 181 L N 0.989 122.098 121.223 -0.189 0.000 2.021 181 L HA -0.310 4.030 4.340 -0.000 0.000 0.241 181 L C 2.630 179.451 176.870 -0.080 0.000 1.101 181 L CA 2.830 57.531 54.840 -0.232 0.000 0.830 181 L CB -0.794 41.040 42.059 -0.375 0.000 0.924 181 L HN 0.421 nan 8.230 nan 0.000 0.444 182 S N -1.899 113.772 115.700 -0.049 0.000 2.421 182 S HA -0.336 4.134 4.470 -0.000 0.000 0.239 182 S C 1.685 176.333 174.600 0.080 0.000 1.054 182 S CA 2.025 60.233 58.200 0.014 0.000 1.035 182 S CB -0.878 62.338 63.200 0.026 0.000 0.840 182 S HN 0.619 nan 8.310 nan 0.000 0.475 183 Y N 2.124 122.408 120.300 -0.027 0.000 2.243 183 Y HA -0.061 4.489 4.550 -0.000 0.000 0.293 183 Y C 2.418 178.334 175.900 0.027 0.000 1.124 183 Y CA 1.224 59.327 58.100 0.004 0.000 1.159 183 Y CB -0.470 37.989 38.460 -0.002 0.000 1.008 183 Y HN 0.121 nan 8.280 nan 0.000 0.527 184 V N 0.463 120.393 119.914 0.026 0.000 2.358 184 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 184 V C 2.307 178.393 176.094 -0.014 0.000 1.047 184 V CA 1.934 64.179 62.300 -0.091 0.000 1.035 184 V CB -1.564 30.174 31.823 -0.141 0.000 0.658 184 V HN 0.449 nan 8.190 nan 0.000 0.452 185 A N 1.389 124.244 122.820 0.058 0.000 1.948 185 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 185 A C 2.322 180.004 177.584 0.164 0.000 1.177 185 A CA 2.352 54.543 52.037 0.256 0.000 0.636 185 A CB -1.197 17.905 19.000 0.169 0.000 0.815 185 A HN 0.794 nan 8.150 nan 0.000 0.449 186 N N -0.467 118.249 118.700 0.027 0.000 2.396 186 N HA -0.113 4.627 4.740 -0.000 0.000 0.180 186 N C 1.551 177.015 175.510 -0.076 0.000 1.028 186 N CA 1.341 54.376 53.050 -0.025 0.000 0.893 186 N CB -0.142 38.314 38.487 -0.052 0.000 0.967 186 N HN 0.351 nan 8.380 nan 0.000 0.440 187 L N 1.297 122.450 121.223 -0.117 0.000 2.209 187 L HA 0.246 4.586 4.340 -0.000 0.000 0.207 187 L C 2.433 179.412 176.870 0.180 0.000 1.094 187 L CA 1.016 55.838 54.840 -0.030 0.000 0.790 187 L CB -0.997 40.976 42.059 -0.143 0.000 0.932 187 L HN 0.159 nan 8.230 nan 0.000 0.447 188 A N -0.448 122.460 122.820 0.146 0.000 1.978 188 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 188 A C 2.279 179.912 177.584 0.082 0.000 1.170 188 A CA 1.549 53.600 52.037 0.022 0.000 0.636 188 A CB -1.375 17.493 19.000 -0.221 0.000 0.810 188 A HN 0.488 nan 8.150 nan 0.000 0.448 189 G N -0.486 108.368 108.800 0.090 0.000 2.471 189 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 189 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 189 G C 1.450 176.354 174.900 0.008 0.000 1.125 189 G CA 0.785 45.920 45.100 0.059 0.000 0.775 189 G HN 0.603 nan 8.290 nan 0.000 0.548 190 K N -0.239 120.146 120.400 -0.026 0.000 2.525 190 K HA 0.089 4.409 4.320 -0.000 0.000 0.192 190 K C -0.391 175.919 176.600 -0.484 0.000 1.029 190 K CA 0.255 56.367 56.287 -0.291 0.000 1.029 190 K CB 0.074 32.288 32.500 -0.476 0.000 0.814 190 K HN 0.427 nan 8.250 nan 0.000 0.503 191 F N 0.656 120.507 119.950 -0.164 0.000 2.566 191 F HA 0.211 4.738 4.527 -0.000 0.000 0.347 191 F C -0.719 174.997 175.800 -0.141 0.000 1.515 191 F CA -1.930 55.959 58.000 -0.186 0.000 1.103 191 F CB -0.180 38.667 39.000 -0.255 0.000 1.385 191 F HN -0.138 nan 8.300 nan 0.000 0.560 192 D N 0.890 121.315 120.400 0.042 0.000 2.764 192 D HA -0.286 4.354 4.640 -0.000 0.000 0.223 192 D C 0.210 176.525 176.300 0.025 0.000 1.207 192 D CA 0.906 54.923 54.000 0.029 0.000 0.614 192 D CB -0.983 39.832 40.800 0.025 0.000 1.007 192 D HN 0.375 nan 8.370 nan 0.000 0.407 193 N N -1.232 117.473 118.700 0.009 0.000 2.701 193 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 193 N C -0.853 174.569 175.510 -0.147 0.000 1.046 193 N CA 1.676 54.687 53.050 -0.065 0.000 0.733 193 N CB -0.975 37.557 38.487 0.075 0.000 0.973 193 N HN 0.393 nan 8.380 nan 0.000 0.541 194 T N -0.918 113.553 114.554 -0.138 0.000 3.209 194 T HA 0.533 4.883 4.350 -0.000 0.000 0.366 194 T C -0.407 174.185 174.700 -0.179 0.000 1.293 194 T CA -0.431 61.592 62.100 -0.128 0.000 1.417 194 T CB 1.451 70.316 68.868 -0.005 0.000 1.013 194 T HN -0.052 nan 8.240 nan 0.000 0.572 195 V N 1.879 121.553 119.914 -0.400 0.000 3.036 195 V HA 0.419 4.539 4.120 -0.000 0.000 0.288 195 V C -1.740 173.821 176.094 -0.887 0.000 1.407 195 V CA -0.905 61.047 62.300 -0.580 0.000 0.983 195 V CB 2.817 34.133 31.823 -0.847 0.000 1.128 195 V HN 0.597 nan 8.190 nan 0.000 0.439 196 D N 2.546 122.482 120.400 -0.775 0.000 2.340 196 D HA 0.682 5.322 4.640 -0.000 0.000 0.240 196 D C -0.966 174.859 176.300 -0.792 0.000 1.001 196 D CA 0.011 53.553 54.000 -0.764 0.000 0.888 196 D CB 1.794 42.370 40.800 -0.373 0.000 1.310 196 D HN 0.234 nan 8.370 nan 0.000 0.474 197 F N 0.446 120.314 119.950 -0.137 0.000 2.443 197 F HA 0.467 4.994 4.527 0.000 0.000 0.335 197 F C 0.237 176.072 175.800 0.059 0.000 1.104 197 F CA -0.863 57.137 58.000 0.001 0.000 1.013 197 F CB 1.178 40.291 39.000 0.187 0.000 1.136 197 F HN -0.077 nan 8.300 nan 0.000 0.470 198 L N 4.972 126.328 121.223 0.222 0.000 2.353 198 L HA 0.427 4.767 4.340 -0.000 0.000 0.270 198 L C -1.114 175.908 176.870 0.254 0.000 1.003 198 L CA -0.429 54.534 54.840 0.205 0.000 0.862 198 L CB 1.189 43.304 42.059 0.093 0.000 1.221 198 L HN 0.552 nan 8.230 nan 0.000 0.430 199 L N 3.248 124.540 121.223 0.114 0.000 2.257 199 L HA 0.309 4.649 4.340 -0.000 0.000 0.290 199 L C 0.164 176.689 176.870 -0.576 0.000 1.044 199 L CA -0.297 54.395 54.840 -0.246 0.000 0.810 199 L CB 1.615 43.430 42.059 -0.407 0.000 1.193 199 L HN 0.588 nan 8.230 nan 0.000 0.425 200 C N 5.334 124.160 119.300 -0.790 0.000 2.135 200 C HA 0.406 4.866 4.460 -0.000 0.000 0.345 200 C C 0.371 174.954 174.990 -0.679 0.000 1.067 200 C CA -0.850 57.535 59.018 -1.055 0.000 1.517 200 C CB -1.588 25.043 27.740 -1.849 0.000 1.923 200 C HN 0.605 nan 8.230 nan 0.000 0.466 201 F N 4.551 124.271 119.950 -0.382 0.000 2.652 201 F HA 0.299 4.826 4.527 -0.000 0.000 0.352 201 F C 1.316 176.967 175.800 -0.248 0.000 1.259 201 F CA 0.206 58.053 58.000 -0.254 0.000 1.249 201 F CB 0.048 38.936 39.000 -0.186 0.000 1.628 201 F HN 0.562 nan 8.300 nan 0.000 0.654 202 E N -0.305 119.793 120.200 -0.169 0.000 2.846 202 E HA 0.048 4.398 4.350 -0.000 0.000 0.211 202 E C 1.227 177.766 176.600 -0.103 0.000 0.975 202 E CA 0.238 56.600 56.400 -0.064 0.000 1.211 202 E CB 0.515 30.246 29.700 0.051 0.000 1.052 202 E HN 0.497 nan 8.360 nan 0.000 0.487 203 S N 0.407 115.931 115.700 -0.293 0.000 2.441 203 S HA 0.062 4.532 4.470 -0.000 0.000 0.224 203 S C 1.371 175.930 174.600 -0.069 0.000 1.043 203 S CA -0.102 57.917 58.200 -0.301 0.000 0.948 203 S CB -0.505 62.416 63.200 -0.466 0.000 0.810 203 S HN 0.248 nan 8.310 nan 0.000 0.504 204 M N 1.548 121.120 119.600 -0.047 0.000 2.156 204 M HA 0.411 4.891 4.480 -0.000 0.000 0.345 204 M C 0.415 176.723 176.300 0.013 0.000 1.398 204 M CA -0.337 54.959 55.300 -0.005 0.000 1.148 204 M CB 0.547 33.152 32.600 0.008 0.000 1.663 204 M HN -0.046 nan 8.290 nan 0.000 0.464 205 Q N 1.581 121.392 119.800 0.018 0.000 2.049 205 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 205 Q C 0.172 176.177 176.000 0.008 0.000 0.971 205 Q CA 1.228 57.044 55.803 0.022 0.000 0.833 205 Q CB -0.061 28.692 28.738 0.024 0.000 0.896 205 Q HN 0.902 nan 8.270 nan 0.000 0.434 206 D N 0.802 121.203 120.400 0.001 0.000 2.433 206 D HA -0.118 4.522 4.640 -0.000 0.000 0.274 206 D C 0.330 176.621 176.300 -0.015 0.000 1.344 206 D CA 0.256 54.252 54.000 -0.008 0.000 0.989 206 D CB 0.591 41.385 40.800 -0.011 0.000 1.116 206 D HN -0.007 nan 8.370 nan 0.000 0.533 207 Q N 2.463 122.254 119.800 -0.015 0.000 2.508 207 Q HA -0.073 4.267 4.340 -0.000 0.000 0.214 207 Q C 1.133 177.108 176.000 -0.041 0.000 0.979 207 Q CA 0.662 56.450 55.803 -0.025 0.000 0.911 207 Q CB 0.054 28.781 28.738 -0.018 0.000 0.969 207 Q HN 0.483 nan 8.270 nan 0.000 0.504 208 N N -0.482 118.195 118.700 -0.038 0.000 2.290 208 N HA -0.049 4.691 4.740 -0.000 0.000 0.179 208 N C 1.102 176.576 175.510 -0.061 0.000 1.016 208 N CA 0.735 53.757 53.050 -0.047 0.000 0.871 208 N CB 0.232 38.696 38.487 -0.038 0.000 0.987 208 N HN 0.180 nan 8.380 nan 0.000 0.431 209 K N 1.333 121.702 120.400 -0.053 0.000 2.025 209 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 209 K C 1.841 178.386 176.600 -0.091 0.000 1.049 209 K CA 0.791 57.043 56.287 -0.058 0.000 0.933 209 K CB -0.082 32.399 32.500 -0.032 0.000 0.714 209 K HN 0.118 nan 8.250 nan 0.000 0.438 210 K N 1.765 122.110 120.400 -0.091 0.000 1.981 210 K HA -0.262 4.058 4.320 -0.000 0.000 0.228 210 K C 2.112 178.580 176.600 -0.221 0.000 1.050 210 K CA 2.181 58.377 56.287 -0.152 0.000 1.001 210 K CB -0.203 32.236 32.500 -0.100 0.000 0.738 210 K HN -0.075 nan 8.250 nan 0.000 0.447 211 K N 0.004 120.308 120.400 -0.160 0.000 2.228 211 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 211 K C 2.066 178.573 176.600 -0.156 0.000 1.045 211 K CA 1.909 58.103 56.287 -0.156 0.000 0.931 211 K CB -0.103 32.337 32.500 -0.100 0.000 0.727 211 K HN 0.162 nan 8.250 nan 0.000 0.458 212 S N -0.188 115.428 115.700 -0.141 0.000 2.371 212 S HA -0.051 4.419 4.470 -0.000 0.000 0.221 212 S C 1.875 176.385 174.600 -0.150 0.000 1.036 212 S CA 0.891 59.012 58.200 -0.132 0.000 0.965 212 S CB -0.002 63.129 63.200 -0.115 0.000 0.845 212 S HN 0.168 nan 8.310 nan 0.000 0.475 213 V N 2.387 122.210 119.914 -0.152 0.000 2.252 213 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 213 V C 2.293 178.301 176.094 -0.143 0.000 1.056 213 V CA 2.038 64.289 62.300 -0.081 0.000 1.022 213 V CB -0.705 31.071 31.823 -0.079 0.000 0.641 213 V HN 0.450 nan 8.190 nan 0.000 0.445 214 M N -0.656 118.706 119.600 -0.398 0.000 2.180 214 M HA -0.220 4.260 4.480 -0.000 0.000 0.260 214 M C 2.179 178.439 176.300 -0.067 0.000 1.071 214 M CA 2.330 57.387 55.300 -0.405 0.000 1.096 214 M CB -0.520 31.736 32.600 -0.575 0.000 1.276 214 M HN 0.223 nan 8.290 nan 0.000 0.426 215 I N -0.196 120.327 120.570 -0.079 0.000 2.423 215 I HA -0.306 3.864 4.170 -0.000 0.000 0.254 215 I C 1.753 177.869 176.117 -0.002 0.000 1.151 215 I CA 0.883 62.178 61.300 -0.008 0.000 1.421 215 I CB -0.721 37.257 38.000 -0.037 0.000 1.079 215 I HN 0.348 nan 8.210 nan 0.000 0.431 216 D N 0.923 121.302 120.400 -0.035 0.000 2.077 216 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 216 D C 2.025 178.379 176.300 0.090 0.000 0.986 216 D CA 1.111 55.082 54.000 -0.049 0.000 0.829 216 D CB -0.336 40.321 40.800 -0.238 0.000 0.983 216 D HN 0.132 nan 8.370 nan 0.000 0.453 217 L N 1.560 122.887 121.223 0.172 0.000 1.941 217 L HA -0.247 4.093 4.340 -0.000 0.000 0.224 217 L C 1.939 178.832 176.870 0.039 0.000 1.081 217 L CA 1.938 56.854 54.840 0.127 0.000 0.784 217 L CB -0.970 41.153 42.059 0.107 0.000 0.894 217 L HN 0.077 nan 8.230 nan 0.000 0.436 218 N N -0.079 118.657 118.700 0.061 0.000 1.867 218 N HA -0.418 4.322 4.740 -0.000 0.000 0.147 218 N C 1.609 177.133 175.510 0.023 0.000 0.702 218 N CA 2.900 55.967 53.050 0.030 0.000 0.836 218 N CB -0.825 37.753 38.487 0.151 0.000 0.873 218 N HN 0.518 nan 8.380 nan 0.000 1.165 219 N N 0.712 119.437 118.700 0.042 0.000 2.073 219 N HA -0.245 4.495 4.740 -0.000 0.000 0.199 219 N C 1.826 177.361 175.510 0.043 0.000 1.023 219 N CA 2.054 55.126 53.050 0.036 0.000 0.880 219 N CB -0.476 38.025 38.487 0.024 0.000 1.052 219 N HN 0.503 nan 8.380 nan 0.000 0.449 220 Q N 0.371 120.198 119.800 0.045 0.000 2.096 220 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 220 Q C 2.037 178.072 176.000 0.058 0.000 0.982 220 Q CA 1.938 57.775 55.803 0.056 0.000 0.850 220 Q CB -0.044 28.745 28.738 0.085 0.000 0.901 220 Q HN 0.456 nan 8.270 nan 0.000 0.422 221 V N -0.236 119.693 119.914 0.025 0.000 2.331 221 V HA -0.148 3.972 4.120 -0.000 0.000 0.242 221 V C 2.218 178.403 176.094 0.151 0.000 1.034 221 V CA 1.482 63.820 62.300 0.063 0.000 1.027 221 V CB -0.823 30.988 31.823 -0.020 0.000 0.667 221 V HN 0.485 nan 8.190 nan 0.000 0.457 222 I N -0.949 119.676 120.570 0.091 0.000 2.657 222 I HA -0.102 4.068 4.170 -0.000 0.000 0.261 222 I C 2.509 178.673 176.117 0.078 0.000 1.212 222 I CA 1.942 63.294 61.300 0.087 0.000 1.453 222 I CB -0.832 37.203 38.000 0.058 0.000 1.092 222 I HN 0.317 nan 8.210 nan 0.000 0.452 223 K N 2.020 122.473 120.400 0.088 0.000 2.005 223 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 223 K C 2.204 178.852 176.600 0.080 0.000 1.044 223 K CA 1.549 57.877 56.287 0.068 0.000 0.942 223 K CB -0.536 32.003 32.500 0.065 0.000 0.727 223 K HN 0.330 nan 8.250 nan 0.000 0.439 224 F N 2.729 122.666 119.950 -0.021 0.000 2.063 224 F HA -0.315 4.212 4.527 -0.000 0.000 0.298 224 F C 2.245 178.027 175.800 -0.030 0.000 1.105 224 F CA 2.128 60.106 58.000 -0.037 0.000 1.215 224 F CB -0.233 38.729 39.000 -0.064 0.000 0.972 224 F HN 0.036 nan 8.300 nan 0.000 0.483 225 R N 0.079 120.558 120.500 -0.035 0.000 2.096 225 R HA -0.215 4.125 4.340 -0.000 0.000 0.229 225 R C 2.184 178.393 176.300 -0.152 0.000 1.134 225 R CA 2.044 58.065 56.100 -0.132 0.000 0.917 225 R CB -1.108 29.221 30.300 0.048 0.000 0.832 225 R HN 0.427 nan 8.270 nan 0.000 0.430 226 Q N 0.392 120.154 119.800 -0.063 0.000 2.344 226 Q HA -0.254 4.086 4.340 -0.000 0.000 0.212 226 Q C 1.352 177.301 176.000 -0.085 0.000 0.991 226 Q CA 1.856 57.627 55.803 -0.053 0.000 0.897 226 Q CB -0.197 28.530 28.738 -0.018 0.000 0.915 226 Q HN 0.391 nan 8.270 nan 0.000 0.438 227 D N 0.657 120.974 120.400 -0.137 0.000 2.191 227 D HA -0.101 4.539 4.640 -0.000 0.000 0.221 227 D C 0.976 177.157 176.300 -0.198 0.000 1.006 227 D CA 1.177 55.084 54.000 -0.155 0.000 0.910 227 D CB -0.006 40.698 40.800 -0.160 0.000 1.031 227 D HN 0.218 nan 8.370 nan 0.000 0.447 228 N N 1.305 119.800 118.700 -0.343 0.000 2.627 228 N HA -0.125 4.615 4.740 -0.000 0.000 0.196 228 N C -0.453 174.930 175.510 -0.212 0.000 1.268 228 N CA 0.309 53.177 53.050 -0.303 0.000 0.904 228 N CB -1.113 37.123 38.487 -0.417 0.000 1.016 228 N HN 0.439 nan 8.380 nan 0.000 0.448 229 N N 0.502 119.098 118.700 -0.174 0.000 2.724 229 N HA -0.232 4.508 4.740 -0.000 0.000 0.288 229 N C -0.872 174.586 175.510 -0.088 0.000 1.645 229 N CA 0.517 53.505 53.050 -0.104 0.000 1.260 229 N CB -0.584 37.861 38.487 -0.070 0.000 0.937 229 N HN 0.417 nan 8.380 nan 0.000 0.486 230 L N 4.162 125.348 121.223 -0.062 0.000 3.982 230 L HA 0.441 4.781 4.340 -0.000 0.000 0.402 230 L C -0.100 176.770 176.870 0.001 0.000 1.254 230 L CA -0.189 54.637 54.840 -0.023 0.000 1.286 230 L CB 0.168 42.216 42.059 -0.018 0.000 1.420 230 L HN 0.626 nan 8.230 nan 0.000 0.591 231 I N 0.000 120.567 120.570 -0.006 0.000 2.984 231 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 231 I CA 0.000 61.305 61.300 0.009 0.000 1.566 231 I CB 0.000 38.016 38.000 0.026 0.000 1.214 231 I HN 0.000 nan 8.210 nan 0.000 0.494