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 3glc_1_Q DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.906 174.900 0.010 0.000 0.946 10 G CA 0.000 45.113 45.100 0.022 0.000 0.502 11 K N 0.504 120.924 120.400 0.034 0.000 2.203 11 K HA 0.537 4.856 4.320 -0.000 0.000 0.251 11 K C -1.661 174.934 176.600 -0.008 0.000 0.944 11 K CA -0.902 55.370 56.287 -0.027 0.000 0.829 11 K CB 2.375 34.867 32.500 -0.013 0.000 1.125 11 K HN 0.071 nan 8.250 nan 0.000 0.430 12 D N 2.076 122.393 120.400 -0.139 0.000 2.454 12 D HA 0.222 4.862 4.640 -0.000 0.000 0.247 12 D C -0.434 175.789 176.300 -0.127 0.000 1.129 12 D CA -0.466 53.503 54.000 -0.052 0.000 0.877 12 D CB 0.373 41.156 40.800 -0.029 0.000 1.082 12 D HN 0.347 nan 8.370 nan 0.000 0.537 13 F N 2.265 122.216 119.950 0.002 0.000 2.743 13 F HA 0.204 4.731 4.527 -0.000 0.000 0.297 13 F C 1.175 176.977 175.800 0.004 0.000 1.131 13 F CA -0.222 57.780 58.000 0.003 0.000 1.426 13 F CB 0.136 39.137 39.000 0.002 0.000 1.116 13 F HN 0.232 nan 8.300 nan 0.000 0.583 14 R N 0.148 120.739 120.500 0.152 0.000 3.264 14 R HA -0.188 4.152 4.340 -0.000 0.000 0.251 14 R C 1.072 177.426 176.300 0.091 0.000 0.971 14 R CA 0.764 56.917 56.100 0.089 0.000 0.658 14 R CB -2.841 27.490 30.300 0.052 0.000 1.095 14 R HN 0.444 nan 8.270 nan 0.000 0.443 15 T N -2.404 112.209 114.554 0.099 0.000 3.098 15 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 15 T C 1.287 176.012 174.700 0.041 0.000 1.145 15 T CA 1.238 63.378 62.100 0.067 0.000 1.092 15 T CB -0.069 68.825 68.868 0.042 0.000 0.908 15 T HN 0.487 nan 8.240 nan 0.000 0.526 16 D N 0.211 120.635 120.400 0.040 0.000 2.347 16 D HA -0.017 4.623 4.640 -0.000 0.000 0.213 16 D C 0.919 177.235 176.300 0.027 0.000 0.985 16 D CA 0.198 54.215 54.000 0.028 0.000 0.879 16 D CB -0.212 40.603 40.800 0.025 0.000 0.919 16 D HN 0.551 nan 8.370 nan 0.000 0.526 17 Q N 1.101 120.920 119.800 0.033 0.000 2.401 17 Q HA 0.368 4.707 4.340 -0.000 0.000 0.260 17 Q C -2.656 173.364 176.000 0.033 0.000 1.034 17 Q CA -1.892 53.929 55.803 0.030 0.000 0.737 17 Q CB 1.814 30.568 28.738 0.028 0.000 1.227 17 Q HN -0.068 nan 8.270 nan 0.000 0.488 18 P HA 0.007 nan 4.420 nan 0.000 0.275 18 P C -0.968 176.350 177.300 0.030 0.000 1.228 18 P CA -0.338 62.780 63.100 0.029 0.000 0.786 18 P CB 0.645 32.359 31.700 0.023 0.000 0.927 19 Q N 1.920 121.739 119.800 0.033 0.000 2.361 19 Q HA 0.081 4.420 4.340 -0.000 0.000 0.276 19 Q C -0.485 175.533 176.000 0.030 0.000 1.022 19 Q CA 0.345 56.168 55.803 0.033 0.000 0.898 19 Q CB 0.410 29.169 28.738 0.036 0.000 1.246 19 Q HN 0.299 nan 8.270 nan 0.000 0.410 20 K N 3.285 123.704 120.400 0.032 0.000 2.482 20 K HA 0.303 4.623 4.320 -0.000 0.000 0.251 20 K C -1.258 175.365 176.600 0.037 0.000 0.936 20 K CA -0.836 55.470 56.287 0.031 0.000 0.791 20 K CB 1.105 33.621 32.500 0.028 0.000 1.213 20 K HN 0.648 nan 8.250 nan 0.000 0.428 21 N N 3.152 121.876 118.700 0.039 0.000 2.513 21 N HA 0.144 4.884 4.740 -0.000 0.000 0.268 21 N C -0.358 175.182 175.510 0.051 0.000 1.180 21 N CA 0.135 53.214 53.050 0.048 0.000 0.948 21 N CB 0.494 39.009 38.487 0.046 0.000 1.083 21 N HN 0.461 nan 8.380 nan 0.000 0.455 22 I N 3.559 124.167 120.570 0.063 0.000 2.337 22 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 22 I C -1.566 174.600 176.117 0.081 0.000 1.046 22 I CA -1.621 59.718 61.300 0.065 0.000 1.324 22 I CB 0.496 38.539 38.000 0.071 0.000 1.409 22 I HN 0.292 nan 8.210 nan 0.000 0.494 23 P HA 0.102 nan 4.420 nan 0.000 0.272 23 P C -0.921 176.452 177.300 0.122 0.000 1.223 23 P CA -0.210 62.938 63.100 0.079 0.000 0.784 23 P CB 0.418 32.141 31.700 0.037 0.000 0.923 24 F N 1.674 121.605 119.950 -0.032 0.000 2.404 24 F HA 0.289 4.816 4.527 -0.000 0.000 0.354 24 F C 1.295 177.063 175.800 -0.053 0.000 1.122 24 F CA -0.190 57.779 58.000 -0.051 0.000 1.080 24 F CB 1.160 40.120 39.000 -0.068 0.000 1.131 24 F HN 0.367 nan 8.300 nan 0.000 0.471 25 T N 2.910 117.187 114.554 -0.462 0.000 3.014 25 T HA 0.117 4.467 4.350 -0.000 0.000 0.250 25 T C 0.670 175.155 174.700 -0.358 0.000 1.060 25 T CA -0.167 61.755 62.100 -0.297 0.000 1.040 25 T CB -0.235 68.504 68.868 -0.215 0.000 0.971 25 T HN 0.376 nan 8.240 nan 0.000 0.497 26 L N 3.239 124.085 121.223 -0.629 0.000 2.706 26 L HA 0.119 4.459 4.340 -0.000 0.000 0.282 26 L C 0.585 177.300 176.870 -0.258 0.000 1.219 26 L CA 0.009 54.574 54.840 -0.458 0.000 0.935 26 L CB -0.319 41.436 42.059 -0.507 0.000 1.204 26 L HN 0.266 nan 8.230 nan 0.000 0.491 27 K N 5.060 125.313 120.400 -0.244 0.000 2.477 27 K HA 0.079 4.399 4.320 -0.000 0.000 0.275 27 K C 1.176 177.700 176.600 -0.126 0.000 1.054 27 K CA 0.944 57.129 56.287 -0.170 0.000 1.135 27 K CB -0.245 32.148 32.500 -0.179 0.000 0.854 27 K HN 1.019 nan 8.250 nan 0.000 0.484 28 G N 3.046 111.800 108.800 -0.075 0.000 2.175 28 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 28 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 28 G C 0.422 175.316 174.900 -0.011 0.000 0.979 28 G CA 0.382 45.455 45.100 -0.046 0.000 0.663 28 G HN 0.688 nan 8.290 nan 0.000 0.533 29 C N 0.757 120.077 119.300 0.033 0.000 2.742 29 C HA 0.597 5.057 4.460 -0.000 0.000 0.283 29 C C 2.306 177.405 174.990 0.181 0.000 1.451 29 C CA 0.046 59.126 59.018 0.103 0.000 1.785 29 C CB -0.375 27.476 27.740 0.186 0.000 2.664 29 C HN 0.720 nan 8.230 nan 0.000 0.544 30 G N 0.470 109.350 108.800 0.133 0.000 2.744 30 G HA2 0.284 4.244 3.960 -0.000 0.000 0.211 30 G HA3 0.284 4.244 3.960 -0.000 0.000 0.211 30 G C 0.909 175.839 174.900 0.051 0.000 1.143 30 G CA 0.910 46.096 45.100 0.143 0.000 0.788 30 G HN 0.625 nan 8.290 nan 0.000 0.534 31 A N 0.359 123.188 122.820 0.015 0.000 2.985 31 A HA 0.715 5.034 4.320 -0.000 0.000 0.303 31 A C -0.061 177.505 177.584 -0.030 0.000 1.048 31 A CA -0.416 51.616 52.037 -0.008 0.000 1.016 31 A CB -0.002 18.997 19.000 -0.002 0.000 1.118 31 A HN 0.198 nan 8.150 nan 0.000 0.529 32 L N -0.743 120.439 121.223 -0.068 0.000 2.303 32 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 32 L C -0.077 176.733 176.870 -0.100 0.000 1.011 32 L CA -1.107 53.683 54.840 -0.083 0.000 0.818 32 L CB 1.538 43.534 42.059 -0.105 0.000 1.326 32 L HN 0.363 nan 8.230 nan 0.000 0.435 33 D N -0.525 119.841 120.400 -0.057 0.000 2.357 33 D HA -0.045 4.595 4.640 -0.000 0.000 0.242 33 D C 0.635 176.929 176.300 -0.010 0.000 1.153 33 D CA 0.131 54.128 54.000 -0.006 0.000 0.918 33 D CB 0.918 41.735 40.800 0.028 0.000 1.181 33 D HN 0.412 nan 8.370 nan 0.000 0.435 34 W N 2.551 123.780 121.300 -0.119 0.000 2.290 34 W HA -0.226 4.434 4.660 -0.000 0.000 0.323 34 W C 2.124 178.572 176.519 -0.118 0.000 1.260 34 W CA 2.203 59.470 57.345 -0.131 0.000 1.266 34 W CB -0.496 28.913 29.460 -0.085 0.000 1.149 34 W HN 0.593 nan 8.180 nan 0.000 0.482 35 G N -0.366 108.634 108.800 0.333 0.000 2.418 35 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 35 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 35 G C 1.440 176.337 174.900 -0.004 0.000 1.158 35 G CA 1.059 46.306 45.100 0.244 0.000 0.771 35 G HN 0.373 nan 8.290 nan 0.000 0.545 36 M N -0.065 119.509 119.600 -0.043 0.000 2.175 36 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 36 M C 2.744 178.944 176.300 -0.166 0.000 1.063 36 M CA 1.312 56.565 55.300 -0.078 0.000 1.119 36 M CB -0.064 32.502 32.600 -0.058 0.000 1.377 36 M HN 0.254 nan 8.290 nan 0.000 0.415 37 Q N -1.141 118.454 119.800 -0.342 0.000 2.124 37 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 37 Q C 2.141 177.856 176.000 -0.475 0.000 0.977 37 Q CA 1.812 57.257 55.803 -0.596 0.000 0.850 37 Q CB -0.224 27.810 28.738 -1.174 0.000 0.901 37 Q HN 0.554 nan 8.270 nan 0.000 0.429 38 S N 0.541 115.899 115.700 -0.569 0.000 2.368 38 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 38 S C 1.866 176.362 174.600 -0.174 0.000 1.029 38 S CA 0.853 58.744 58.200 -0.515 0.000 0.988 38 S CB 0.037 62.790 63.200 -0.746 0.000 0.838 38 S HN 0.264 nan 8.310 nan 0.000 0.462 39 R N 0.211 120.651 120.500 -0.099 0.000 2.096 39 R HA 0.044 4.384 4.340 -0.000 0.000 0.235 39 R C 2.333 178.648 176.300 0.024 0.000 1.127 39 R CA 1.549 57.636 56.100 -0.022 0.000 0.968 39 R CB -0.505 29.791 30.300 -0.008 0.000 0.861 39 R HN 0.428 nan 8.270 nan 0.000 0.440 40 L N 0.017 121.278 121.223 0.064 0.000 2.141 40 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 40 L C 2.077 179.105 176.870 0.262 0.000 1.094 40 L CA 1.005 55.971 54.840 0.209 0.000 0.763 40 L CB -0.156 42.051 42.059 0.246 0.000 0.908 40 L HN 0.109 nan 8.230 nan 0.000 0.437 41 S N -0.775 115.030 115.700 0.176 0.000 2.489 41 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 41 S C 1.927 176.572 174.600 0.074 0.000 0.995 41 S CA 0.495 58.786 58.200 0.152 0.000 0.934 41 S CB -0.065 63.208 63.200 0.123 0.000 0.771 41 S HN 0.362 nan 8.310 nan 0.000 0.522 42 R N 0.471 120.993 120.500 0.038 0.000 2.153 42 R HA 0.176 4.515 4.340 -0.000 0.000 0.218 42 R C 1.768 178.053 176.300 -0.025 0.000 1.072 42 R CA 0.810 56.914 56.100 0.006 0.000 0.990 42 R CB -0.228 30.070 30.300 -0.004 0.000 0.889 42 R HN 0.411 nan 8.270 nan 0.000 0.452 43 I N -0.405 120.138 120.570 -0.046 0.000 2.270 43 I HA -0.088 4.081 4.170 -0.000 0.000 0.239 43 I C 0.186 176.097 176.117 -0.343 0.000 1.080 43 I CA 0.736 61.895 61.300 -0.233 0.000 1.383 43 I CB 0.106 37.895 38.000 -0.351 0.000 1.097 43 I HN -0.102 nan 8.210 nan 0.000 0.420 44 F N 2.195 122.157 119.950 0.020 0.000 2.371 44 F HA 0.235 4.762 4.527 -0.000 0.000 0.363 44 F C 0.688 176.493 175.800 0.009 0.000 1.122 44 F CA -0.840 57.170 58.000 0.017 0.000 1.129 44 F CB -0.035 38.957 39.000 -0.012 0.000 1.173 44 F HN 0.012 nan 8.300 nan 0.000 0.489 45 N N 5.606 124.406 118.700 0.166 0.000 2.359 45 N HA -0.043 4.697 4.740 -0.000 0.000 0.261 45 N C -1.818 173.729 175.510 0.061 0.000 1.267 45 N CA -0.781 52.314 53.050 0.075 0.000 0.864 45 N CB 1.248 39.740 38.487 0.008 0.000 1.063 45 N HN 0.225 nan 8.380 nan 0.000 0.474 46 P HA -0.086 nan 4.420 nan 0.000 0.219 46 P C 1.020 178.297 177.300 -0.038 0.000 1.150 46 P CA 1.186 64.266 63.100 -0.033 0.000 0.814 46 P CB 0.316 32.006 31.700 -0.017 0.000 0.787 47 K N -0.337 120.056 120.400 -0.011 0.000 2.026 47 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 47 K C 2.000 178.603 176.600 0.006 0.000 1.048 47 K CA 2.274 58.558 56.287 -0.004 0.000 0.929 47 K CB -1.743 30.761 32.500 0.006 0.000 0.713 47 K HN 0.328 nan 8.250 nan 0.000 0.439 48 T N -3.344 111.232 114.554 0.037 0.000 3.037 48 T HA 0.218 4.568 4.350 -0.000 0.000 0.251 48 T C 1.387 176.112 174.700 0.043 0.000 1.079 48 T CA 0.732 62.872 62.100 0.066 0.000 1.067 48 T CB 0.254 69.227 68.868 0.176 0.000 0.948 48 T HN 0.353 nan 8.240 nan 0.000 0.496 49 G N 1.386 110.208 108.800 0.037 0.000 2.153 49 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.252 49 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.252 49 G C -0.106 174.863 174.900 0.115 0.000 0.994 49 G CA 0.605 45.709 45.100 0.007 0.000 0.698 49 G HN 0.733 nan 8.290 nan 0.000 0.521 50 K N -1.200 119.326 120.400 0.210 0.000 2.433 50 K HA 0.804 5.124 4.320 -0.000 0.000 0.252 50 K C -0.702 176.030 176.600 0.219 0.000 1.015 50 K CA -0.532 55.877 56.287 0.202 0.000 0.860 50 K CB 2.235 34.707 32.500 -0.046 0.000 1.359 50 K HN 0.089 nan 8.250 nan 0.000 0.452 51 T N 0.301 114.872 114.554 0.029 0.000 2.993 51 T HA 0.382 4.732 4.350 -0.000 0.000 0.312 51 T C -1.717 172.919 174.700 -0.106 0.000 1.115 51 T CA -0.592 61.464 62.100 -0.073 0.000 1.027 51 T CB 1.209 69.832 68.868 -0.408 0.000 1.116 51 T HN 0.185 nan 8.240 nan 0.000 0.464 52 V N 6.131 126.036 119.914 -0.016 0.000 2.328 52 V HA 0.534 4.654 4.120 -0.000 0.000 0.278 52 V C 0.097 176.204 176.094 0.022 0.000 1.021 52 V CA -0.642 61.657 62.300 -0.003 0.000 0.838 52 V CB 1.151 33.007 31.823 0.055 0.000 0.999 52 V HN 0.888 nan 8.190 nan 0.000 0.447 53 M N 6.109 125.716 119.600 0.011 0.000 2.227 53 M HA 0.589 5.069 4.480 -0.000 0.000 0.335 53 M C -1.493 174.874 176.300 0.113 0.000 1.053 53 M CA -0.942 54.377 55.300 0.033 0.000 0.973 53 M CB 1.628 34.212 32.600 -0.026 0.000 1.623 53 M HN 0.578 nan 8.290 nan 0.000 0.434 54 L N 5.602 126.940 121.223 0.193 0.000 2.255 54 L HA 0.685 5.025 4.340 -0.000 0.000 0.289 54 L C -0.827 176.312 176.870 0.448 0.000 1.046 54 L CA 0.097 55.129 54.840 0.321 0.000 0.816 54 L CB 0.844 43.120 42.059 0.363 0.000 1.197 54 L HN 0.761 nan 8.230 nan 0.000 0.427 55 A N 5.503 128.586 122.820 0.439 0.000 2.276 55 A HA 0.660 4.980 4.320 -0.000 0.000 0.316 55 A C -0.541 177.459 177.584 0.693 0.000 1.229 55 A CA -0.433 51.832 52.037 0.381 0.000 0.851 55 A CB -0.066 19.071 19.000 0.229 0.000 1.165 55 A HN 0.821 nan 8.150 nan 0.000 0.513 56 F N 1.088 121.225 119.950 0.312 0.000 2.505 56 F HA 0.286 4.813 4.527 -0.000 0.000 0.383 56 F C 0.195 176.160 175.800 0.276 0.000 1.509 56 F CA -0.825 57.378 58.000 0.339 0.000 1.101 56 F CB 0.448 39.512 39.000 0.107 0.000 1.367 56 F HN 0.416 nan 8.300 nan 0.000 0.523 57 D N -0.940 119.520 120.400 0.100 0.000 2.349 57 D HA -0.077 4.563 4.640 -0.000 0.000 0.214 57 D C 1.306 177.780 176.300 0.290 0.000 1.063 57 D CA 0.192 54.246 54.000 0.091 0.000 0.847 57 D CB -0.739 40.064 40.800 0.006 0.000 0.933 57 D HN 0.547 nan 8.370 nan 0.000 0.513 58 H N 1.193 120.388 119.070 0.208 0.000 2.431 58 H HA -0.113 4.443 4.556 -0.000 0.000 0.297 58 H C 2.145 177.398 175.328 -0.125 0.000 1.115 58 H CA 1.428 57.527 56.048 0.084 0.000 1.277 58 H CB -0.351 29.458 29.762 0.078 0.000 1.372 58 H HN 0.366 nan 8.280 nan 0.000 0.516 59 G N 1.260 110.131 108.800 0.117 0.000 2.501 59 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 59 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 59 G C 1.510 176.427 174.900 0.029 0.000 1.114 59 G CA 0.823 45.936 45.100 0.021 0.000 0.757 59 G HN 0.677 nan 8.290 nan 0.000 0.559 60 Y N 0.483 120.840 120.300 0.094 0.000 2.403 60 Y HA 0.116 4.666 4.550 -0.000 0.000 0.291 60 Y C 1.749 177.795 175.900 0.243 0.000 1.143 60 Y CA 0.927 59.121 58.100 0.156 0.000 1.257 60 Y CB -0.469 38.093 38.460 0.169 0.000 0.984 60 Y HN 0.298 nan 8.280 nan 0.000 0.550 61 F N -1.766 117.943 119.950 -0.401 0.000 2.856 61 F HA 0.442 4.969 4.527 -0.000 0.000 0.338 61 F C 1.133 176.840 175.800 -0.154 0.000 1.100 61 F CA -0.461 57.370 58.000 -0.282 0.000 1.150 61 F CB -0.053 38.684 39.000 -0.438 0.000 1.101 61 F HN -0.048 nan 8.300 nan 0.000 0.548 62 Q N 1.452 120.854 119.800 -0.664 0.000 2.280 62 Q HA 0.409 4.749 4.340 -0.000 0.000 0.228 62 Q C 1.174 177.041 176.000 -0.221 0.000 0.857 62 Q CA 0.220 55.713 55.803 -0.518 0.000 0.939 62 Q CB 1.373 29.713 28.738 -0.663 0.000 1.114 62 Q HN 0.572 nan 8.270 nan 0.000 0.514 63 G N 2.457 111.173 108.800 -0.140 0.000 2.645 63 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.239 63 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.239 63 G C -2.612 172.252 174.900 -0.061 0.000 1.331 63 G CA -0.797 44.264 45.100 -0.065 0.000 0.890 63 G HN 0.106 nan 8.290 nan 0.000 0.572 64 P HA 0.370 nan 4.420 nan 0.000 0.268 64 P C 0.194 177.465 177.300 -0.047 0.000 1.485 64 P CA 0.384 63.461 63.100 -0.037 0.000 1.102 64 P CB 0.784 32.469 31.700 -0.025 0.000 1.501 65 T N 2.385 116.903 114.554 -0.059 0.000 2.882 65 T HA 0.188 4.538 4.350 -0.000 0.000 0.287 65 T C 0.145 174.824 174.700 -0.035 0.000 1.014 65 T CA -0.163 61.907 62.100 -0.051 0.000 1.049 65 T CB 0.060 68.893 68.868 -0.058 0.000 1.001 65 T HN 0.167 nan 8.240 nan 0.000 0.525 66 T N 3.265 117.821 114.554 0.004 0.000 2.792 66 T HA 0.403 4.753 4.350 -0.000 0.000 0.286 66 T C 1.395 176.146 174.700 0.086 0.000 0.970 66 T CA 0.896 63.015 62.100 0.031 0.000 1.187 66 T CB -0.103 68.791 68.868 0.043 0.000 0.915 66 T HN 1.048 nan 8.240 nan 0.000 0.529 67 G N 2.890 111.710 108.800 0.033 0.000 2.254 67 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.225 67 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.225 67 G C 0.572 175.343 174.900 -0.215 0.000 1.003 67 G CA -0.158 44.969 45.100 0.046 0.000 0.622 67 G HN 0.650 nan 8.290 nan 0.000 0.507 68 L N 0.824 121.886 121.223 -0.268 0.000 2.910 68 L HA 0.356 4.696 4.340 -0.000 0.000 0.252 68 L C 1.908 178.700 176.870 -0.130 0.000 1.195 68 L CA 0.103 54.770 54.840 -0.289 0.000 1.003 68 L CB 0.433 42.294 42.059 -0.331 0.000 1.328 68 L HN 0.142 nan 8.230 nan 0.000 0.540 69 E N 0.698 120.843 120.200 -0.092 0.000 2.085 69 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 69 E C 0.504 177.075 176.600 -0.048 0.000 0.994 69 E CA 1.050 57.418 56.400 -0.054 0.000 0.801 69 E CB 0.131 29.807 29.700 -0.040 0.000 0.743 69 E HN 0.124 nan 8.360 nan 0.000 0.453 70 R N 0.784 121.245 120.500 -0.065 0.000 2.513 70 R HA 0.211 4.550 4.340 -0.000 0.000 0.283 70 R C 0.394 176.644 176.300 -0.084 0.000 1.535 70 R CA -0.196 55.870 56.100 -0.055 0.000 1.315 70 R CB 0.551 30.822 30.300 -0.048 0.000 1.163 70 R HN 0.104 nan 8.270 nan 0.000 0.573 71 I N 1.421 121.951 120.570 -0.067 0.000 2.264 71 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 71 I C 1.886 177.939 176.117 -0.106 0.000 1.111 71 I CA 1.598 62.840 61.300 -0.097 0.000 1.382 71 I CB -0.535 37.486 38.000 0.035 0.000 1.060 71 I HN 0.463 nan 8.210 nan 0.000 0.418 72 D N 0.767 121.143 120.400 -0.040 0.000 2.263 72 D HA -0.183 4.457 4.640 -0.000 0.000 0.208 72 D C 1.980 178.233 176.300 -0.078 0.000 0.971 72 D CA 1.293 55.275 54.000 -0.030 0.000 0.867 72 D CB -0.211 40.591 40.800 0.004 0.000 0.929 72 D HN 0.409 nan 8.370 nan 0.000 0.492 73 I N -0.621 119.892 120.570 -0.095 0.000 3.194 73 I HA 0.006 4.175 4.170 -0.000 0.000 0.271 73 I C 1.980 178.018 176.117 -0.132 0.000 1.150 73 I CA 0.073 61.316 61.300 -0.095 0.000 1.440 73 I CB 0.020 37.981 38.000 -0.065 0.000 1.276 73 I HN -0.132 nan 8.210 nan 0.000 0.457 74 N N 0.723 119.336 118.700 -0.145 0.000 2.251 74 N HA 0.021 4.761 4.740 -0.000 0.000 0.181 74 N C 1.610 176.990 175.510 -0.216 0.000 1.019 74 N CA 1.188 54.151 53.050 -0.146 0.000 0.862 74 N CB 0.350 38.762 38.487 -0.124 0.000 0.992 74 N HN 0.085 nan 8.380 nan 0.000 0.429 75 I N -0.049 120.322 120.570 -0.332 0.000 3.081 75 I HA 0.210 4.380 4.170 -0.000 0.000 0.274 75 I C 2.058 177.624 176.117 -0.920 0.000 1.178 75 I CA 0.385 61.376 61.300 -0.515 0.000 1.460 75 I CB -1.441 36.195 38.000 -0.606 0.000 1.137 75 I HN 0.029 nan 8.210 nan 0.000 0.443 76 A N 2.380 124.666 122.820 -0.890 0.000 1.927 76 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 76 A C -0.084 177.019 177.584 -0.801 0.000 1.185 76 A CA 1.971 53.314 52.037 -1.157 0.000 0.639 76 A CB -2.015 16.737 19.000 -0.413 0.000 0.820 76 A HN 0.295 nan 8.150 nan 0.000 0.451 77 P HA -0.007 nan 4.420 nan 0.000 0.230 77 P C 0.991 178.214 177.300 -0.130 0.000 1.158 77 P CA 0.579 63.556 63.100 -0.206 0.000 0.769 77 P CB -0.037 31.596 31.700 -0.112 0.000 0.807 78 L N -3.310 117.769 121.223 -0.239 0.000 2.446 78 L HA 0.025 4.365 4.340 -0.000 0.000 0.219 78 L C 1.813 178.718 176.870 0.057 0.000 1.116 78 L CA 0.401 55.231 54.840 -0.016 0.000 0.844 78 L CB -0.803 41.233 42.059 -0.039 0.000 0.970 78 L HN -0.098 nan 8.230 nan 0.000 0.457 79 F N 1.681 121.620 119.950 -0.018 0.000 2.091 79 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 79 F C 2.648 178.425 175.800 -0.039 0.000 1.103 79 F CA 1.578 59.568 58.000 -0.016 0.000 1.228 79 F CB -1.049 37.938 39.000 -0.022 0.000 0.984 79 F HN 0.314 nan 8.300 nan 0.000 0.477 80 E N -0.634 119.594 120.200 0.047 0.000 2.333 80 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 80 E C 1.335 177.802 176.600 -0.220 0.000 1.007 80 E CA 1.612 57.932 56.400 -0.134 0.000 0.845 80 E CB -0.677 28.867 29.700 -0.260 0.000 0.766 80 E HN 0.512 nan 8.360 nan 0.000 0.507 81 H N 0.395 119.523 119.070 0.098 0.000 2.539 81 H HA 0.386 4.942 4.556 -0.000 0.000 0.269 81 H C 0.570 175.958 175.328 0.101 0.000 0.980 81 H CA 0.548 56.648 56.048 0.086 0.000 1.152 81 H CB 0.331 30.137 29.762 0.073 0.000 1.407 81 H HN 0.245 nan 8.280 nan 0.000 0.564 82 A N 0.633 123.567 122.820 0.190 0.000 2.282 82 A HA 0.231 4.551 4.320 -0.000 0.000 0.319 82 A C 0.584 178.237 177.584 0.114 0.000 1.121 82 A CA -0.578 51.559 52.037 0.167 0.000 0.836 82 A CB 1.121 20.241 19.000 0.199 0.000 1.146 82 A HN -0.004 nan 8.150 nan 0.000 0.494 83 D N -0.637 119.820 120.400 0.095 0.000 2.120 83 D HA 0.079 4.719 4.640 -0.000 0.000 0.202 83 D C 0.495 176.807 176.300 0.020 0.000 0.972 83 D CA 1.974 56.005 54.000 0.052 0.000 0.837 83 D CB 0.305 41.139 40.800 0.057 0.000 0.989 83 D HN 0.410 nan 8.370 nan 0.000 0.469 84 V N 0.371 120.298 119.914 0.022 0.000 2.888 84 V HA 0.385 4.505 4.120 -0.000 0.000 0.309 84 V C -1.599 174.527 176.094 0.053 0.000 1.114 84 V CA -0.894 61.405 62.300 -0.002 0.000 0.940 84 V CB 1.992 33.772 31.823 -0.073 0.000 1.021 84 V HN -0.090 nan 8.190 nan 0.000 0.426 85 L N 6.088 127.340 121.223 0.048 0.000 2.325 85 L HA 0.658 4.998 4.340 -0.000 0.000 0.279 85 L C -0.161 176.691 176.870 -0.029 0.000 1.054 85 L CA -0.468 54.443 54.840 0.118 0.000 0.804 85 L CB 1.653 43.768 42.059 0.094 0.000 1.200 85 L HN 0.815 nan 8.230 nan 0.000 0.436 86 M N 4.789 124.328 119.600 -0.101 0.000 2.197 86 M HA 0.616 5.096 4.480 -0.000 0.000 0.301 86 M C -0.845 175.109 176.300 -0.577 0.000 0.987 86 M CA -0.177 54.979 55.300 -0.240 0.000 0.921 86 M CB 1.365 33.891 32.600 -0.124 0.000 1.569 86 M HN 0.935 nan 8.290 nan 0.000 0.431 87 C N 0.099 119.098 119.300 -0.502 0.000 3.266 87 C HA 0.874 5.334 4.460 -0.000 0.000 0.369 87 C C 0.165 174.995 174.990 -0.267 0.000 1.580 87 C CA -0.120 58.568 59.018 -0.549 0.000 1.165 87 C CB 1.248 28.438 27.740 -0.916 0.000 1.835 87 C HN 0.969 nan 8.230 nan 0.000 0.433 88 T N -1.261 113.191 114.554 -0.169 0.000 2.902 88 T HA 0.481 4.831 4.350 -0.000 0.000 0.280 88 T C 1.101 175.759 174.700 -0.070 0.000 0.992 88 T CA -0.023 62.020 62.100 -0.095 0.000 1.015 88 T CB 0.986 69.841 68.868 -0.021 0.000 1.044 88 T HN 1.136 nan 8.240 nan 0.000 0.520 89 R N 0.478 120.946 120.500 -0.053 0.000 2.115 89 R HA 0.060 4.399 4.340 -0.000 0.000 0.230 89 R C 2.241 178.535 176.300 -0.009 0.000 1.111 89 R CA 1.328 57.407 56.100 -0.035 0.000 0.976 89 R CB -1.243 29.038 30.300 -0.032 0.000 0.870 89 R HN 0.708 nan 8.270 nan 0.000 0.445 90 G N 1.975 110.778 108.800 0.005 0.000 2.421 90 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.216 90 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.216 90 G C 1.440 176.363 174.900 0.039 0.000 1.171 90 G CA 0.586 45.700 45.100 0.025 0.000 0.775 90 G HN 0.149 nan 8.290 nan 0.000 0.543 91 I N 0.373 120.973 120.570 0.050 0.000 2.353 91 I HA -0.008 4.162 4.170 -0.000 0.000 0.248 91 I C 2.621 178.794 176.117 0.093 0.000 1.119 91 I CA 0.468 61.825 61.300 0.096 0.000 1.417 91 I CB -0.979 37.107 38.000 0.143 0.000 1.078 91 I HN 0.115 nan 8.210 nan 0.000 0.421 92 L N 1.072 122.318 121.223 0.038 0.000 1.970 92 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 92 L C 2.758 179.640 176.870 0.020 0.000 1.071 92 L CA 1.922 56.770 54.840 0.014 0.000 0.751 92 L CB -0.573 41.466 42.059 -0.034 0.000 0.889 92 L HN 0.099 nan 8.230 nan 0.000 0.432 93 R N -0.925 119.584 120.500 0.015 0.000 2.092 93 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 93 R C 2.394 178.711 176.300 0.029 0.000 1.119 93 R CA 1.517 57.626 56.100 0.015 0.000 0.970 93 R CB -0.390 29.916 30.300 0.010 0.000 0.864 93 R HN 0.662 nan 8.270 nan 0.000 0.440 94 S N -0.106 115.618 115.700 0.041 0.000 2.377 94 S HA -0.062 4.408 4.470 -0.000 0.000 0.223 94 S C 1.889 176.525 174.600 0.060 0.000 1.030 94 S CA 1.021 59.249 58.200 0.046 0.000 0.970 94 S CB 0.024 63.252 63.200 0.047 0.000 0.830 94 S HN 0.237 nan 8.310 nan 0.000 0.473 95 V N -1.796 118.170 119.914 0.088 0.000 3.451 95 V HA 0.536 4.656 4.120 -0.000 0.000 0.288 95 V C 0.082 176.277 176.094 0.169 0.000 1.502 95 V CA -0.490 61.879 62.300 0.115 0.000 1.026 95 V CB 0.268 32.161 31.823 0.117 0.000 0.840 95 V HN 0.242 nan 8.190 nan 0.000 0.437 96 V N 4.070 124.067 119.914 0.138 0.000 2.353 96 V HA 0.397 4.517 4.120 -0.000 0.000 0.264 96 V C -2.204 173.913 176.094 0.037 0.000 1.049 96 V CA -1.444 60.903 62.300 0.078 0.000 0.896 96 V CB 0.560 32.336 31.823 -0.079 0.000 1.025 96 V HN 0.369 nan 8.190 nan 0.000 0.475 97 P HA 0.102 nan 4.420 nan 0.000 0.263 97 P C -1.813 175.491 177.300 0.007 0.000 1.195 97 P CA -1.073 62.059 63.100 0.055 0.000 0.762 97 P CB 0.208 31.961 31.700 0.088 0.000 0.799 98 P HA -0.160 nan 4.420 nan 0.000 0.222 98 P C 0.971 178.266 177.300 -0.008 0.000 1.147 98 P CA 1.147 64.239 63.100 -0.013 0.000 0.790 98 P CB -0.193 31.503 31.700 -0.006 0.000 0.780 99 A N -0.305 122.519 122.820 0.007 0.000 2.172 99 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 99 A C 2.114 179.706 177.584 0.013 0.000 1.154 99 A CA 1.520 53.564 52.037 0.011 0.000 0.701 99 A CB -1.653 17.359 19.000 0.019 0.000 0.789 99 A HN 0.164 nan 8.150 nan 0.000 0.465 100 T N 0.375 114.935 114.554 0.010 0.000 2.803 100 T HA -0.168 4.181 4.350 -0.000 0.000 0.269 100 T C 1.060 175.757 174.700 -0.005 0.000 1.052 100 T CA 1.355 63.463 62.100 0.013 0.000 1.136 100 T CB -0.417 68.416 68.868 -0.058 0.000 0.864 100 T HN 0.708 nan 8.240 nan 0.000 0.467 101 N N 0.943 119.632 118.700 -0.019 0.000 2.714 101 N HA -0.163 4.576 4.740 -0.000 0.000 0.253 101 N C -0.727 174.774 175.510 -0.016 0.000 1.024 101 N CA 0.411 53.453 53.050 -0.014 0.000 0.726 101 N CB -0.687 37.799 38.487 -0.002 0.000 0.908 101 N HN 0.223 nan 8.380 nan 0.000 0.542 102 R N 0.377 120.857 120.500 -0.033 0.000 2.621 102 R HA 0.604 4.943 4.340 -0.000 0.000 0.284 102 R C -2.444 173.831 176.300 -0.041 0.000 0.998 102 R CA -1.869 54.214 56.100 -0.029 0.000 0.895 102 R CB 1.068 31.351 30.300 -0.029 0.000 1.195 102 R HN 0.019 nan 8.270 nan 0.000 0.450 103 P HA 0.025 nan 4.420 nan 0.000 0.266 103 P C -0.859 176.409 177.300 -0.053 0.000 1.195 103 P CA -0.262 62.814 63.100 -0.040 0.000 0.768 103 P CB 0.577 32.252 31.700 -0.042 0.000 0.838 104 V N 1.480 121.357 119.914 -0.061 0.000 2.604 104 V HA 0.562 4.682 4.120 -0.000 0.000 0.305 104 V C -0.629 175.417 176.094 -0.080 0.000 1.043 104 V CA -0.873 61.380 62.300 -0.078 0.000 0.888 104 V CB 2.197 33.963 31.823 -0.094 0.000 0.995 104 V HN 0.171 nan 8.190 nan 0.000 0.429 105 V N 6.408 126.265 119.914 -0.095 0.000 2.370 105 V HA 0.444 4.563 4.120 -0.000 0.000 0.279 105 V C 0.138 176.160 176.094 -0.120 0.000 1.029 105 V CA -0.430 61.813 62.300 -0.095 0.000 0.870 105 V CB 1.287 33.054 31.823 -0.093 0.000 0.984 105 V HN 0.834 nan 8.190 nan 0.000 0.451 106 L N 4.865 126.023 121.223 -0.109 0.000 2.292 106 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 106 L C 0.514 177.299 176.870 -0.142 0.000 1.065 106 L CA -0.691 54.074 54.840 -0.124 0.000 0.806 106 L CB 1.242 43.242 42.059 -0.099 0.000 1.175 106 L HN 0.606 nan 8.230 nan 0.000 0.431 107 R N 3.488 123.881 120.500 -0.177 0.000 2.421 107 R HA 0.227 4.567 4.340 -0.000 0.000 0.305 107 R C 0.061 176.226 176.300 -0.224 0.000 1.039 107 R CA 0.440 56.397 56.100 -0.238 0.000 1.003 107 R CB 0.773 30.886 30.300 -0.311 0.000 0.959 107 R HN 0.677 nan 8.270 nan 0.000 0.427 108 A N 3.268 125.962 122.820 -0.210 0.000 2.589 108 A HA 0.276 4.596 4.320 -0.000 0.000 0.283 108 A C -0.453 177.038 177.584 -0.155 0.000 1.187 108 A CA 0.136 52.081 52.037 -0.153 0.000 0.957 108 A CB -0.100 18.837 19.000 -0.105 0.000 1.175 108 A HN 0.785 nan 8.150 nan 0.000 0.532 109 S N -1.757 113.799 115.700 -0.240 0.000 2.634 109 S HA 0.944 5.414 4.470 -0.000 0.000 0.296 109 S C 0.018 174.478 174.600 -0.234 0.000 1.104 109 S CA -0.163 57.929 58.200 -0.179 0.000 0.920 109 S CB 1.953 65.084 63.200 -0.116 0.000 1.111 109 S HN 1.520 nan 8.310 nan 0.000 0.493 110 G N -0.566 108.223 108.800 -0.019 0.000 2.356 110 G HA2 0.629 4.589 3.960 -0.000 0.000 0.281 110 G HA3 0.629 4.589 3.960 -0.000 0.000 0.281 110 G C 0.024 175.002 174.900 0.129 0.000 1.246 110 G CA 0.240 45.439 45.100 0.165 0.000 0.889 110 G HN 2.122 nan 8.290 nan 0.000 0.486 111 A N -1.034 121.870 122.820 0.141 0.000 3.080 111 A HA -0.095 4.225 4.320 -0.000 0.000 0.254 111 A C 0.486 178.099 177.584 0.048 0.000 1.277 111 A CA 1.966 54.046 52.037 0.071 0.000 1.065 111 A CB -2.523 16.489 19.000 0.020 0.000 1.160 111 A HN 2.437 nan 8.150 nan 0.000 0.886 112 N N -0.010 118.746 118.700 0.093 0.000 2.525 112 N HA 0.833 5.573 4.740 -0.000 0.000 0.288 112 N C -0.322 175.262 175.510 0.124 0.000 1.242 112 N CA 0.083 53.160 53.050 0.044 0.000 0.905 112 N CB 1.526 39.995 38.487 -0.031 0.000 1.258 112 N HN 1.332 nan 8.380 nan 0.000 0.551 113 S N -2.103 113.671 115.700 0.123 0.000 2.615 113 S HA 0.319 4.788 4.470 -0.000 0.000 0.269 113 S C 0.837 175.553 174.600 0.194 0.000 1.161 113 S CA -0.751 57.562 58.200 0.189 0.000 0.817 113 S CB -0.019 63.243 63.200 0.104 0.000 1.131 113 S HN 0.652 nan 8.310 nan 0.000 0.467 114 I N -0.680 120.001 120.570 0.185 0.000 2.756 114 I HA 0.084 4.253 4.170 -0.000 0.000 0.262 114 I C 1.298 177.463 176.117 0.080 0.000 1.225 114 I CA 0.982 62.366 61.300 0.139 0.000 1.472 114 I CB -0.617 37.418 38.000 0.059 0.000 1.094 114 I HN 0.545 nan 8.210 nan 0.000 0.454 115 L N 1.028 122.288 121.223 0.061 0.000 2.591 115 L HA 0.379 4.719 4.340 -0.000 0.000 0.228 115 L C 1.110 178.004 176.870 0.040 0.000 1.133 115 L CA 0.073 54.938 54.840 0.042 0.000 0.880 115 L CB -0.479 41.599 42.059 0.032 0.000 1.033 115 L HN 0.447 nan 8.230 nan 0.000 0.450 116 A N -0.412 122.436 122.820 0.046 0.000 2.566 116 A HA 0.482 4.802 4.320 -0.000 0.000 0.291 116 A C -0.920 176.682 177.584 0.030 0.000 1.278 116 A CA -0.505 51.553 52.037 0.034 0.000 0.711 116 A CB 0.730 19.745 19.000 0.025 0.000 1.332 116 A HN 0.016 nan 8.150 nan 0.000 0.478 117 E N -0.162 120.057 120.200 0.033 0.000 2.415 117 E HA 0.145 4.495 4.350 -0.000 0.000 0.260 117 E C 0.503 177.079 176.600 -0.040 0.000 1.016 117 E CA -0.029 56.391 56.400 0.033 0.000 0.924 117 E CB 0.415 30.200 29.700 0.142 0.000 0.961 117 E HN 0.554 nan 8.360 nan 0.000 0.459 118 L N 4.019 125.190 121.223 -0.086 0.000 2.083 118 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 118 L C 1.940 178.524 176.870 -0.477 0.000 1.083 118 L CA 2.285 57.008 54.840 -0.196 0.000 0.752 118 L CB -0.461 41.519 42.059 -0.133 0.000 0.899 118 L HN 0.733 nan 8.230 nan 0.000 0.433 119 S N -1.633 113.708 115.700 -0.598 0.000 2.561 119 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 119 S C 1.194 175.563 174.600 -0.385 0.000 0.977 119 S CA 0.125 57.707 58.200 -1.030 0.000 0.926 119 S CB -0.828 61.995 63.200 -0.627 0.000 0.769 119 S HN 0.456 nan 8.310 nan 0.000 0.533 120 N N 3.072 121.589 118.700 -0.305 0.000 2.971 120 N HA 0.138 4.878 4.740 -0.000 0.000 0.294 120 N C -0.773 174.571 175.510 -0.277 0.000 1.210 120 N CA 0.164 52.892 53.050 -0.537 0.000 1.157 120 N CB -0.373 37.733 38.487 -0.634 0.000 1.450 120 N HN 0.561 nan 8.380 nan 0.000 0.527 121 E N 0.112 120.231 120.200 -0.135 0.000 2.207 121 E HA 0.692 5.042 4.350 -0.000 0.000 0.270 121 E C -0.877 175.713 176.600 -0.018 0.000 0.927 121 E CA -0.982 55.414 56.400 -0.008 0.000 0.799 121 E CB 1.694 31.477 29.700 0.138 0.000 1.172 121 E HN 0.440 nan 8.360 nan 0.000 0.404 122 A N 1.670 124.483 122.820 -0.011 0.000 2.387 122 A HA 0.547 4.867 4.320 -0.000 0.000 0.298 122 A C -0.656 176.918 177.584 -0.016 0.000 1.165 122 A CA -0.664 51.363 52.037 -0.016 0.000 0.814 122 A CB 1.063 20.049 19.000 -0.024 0.000 1.357 122 A HN 0.379 nan 8.150 nan 0.000 0.443 123 V N 0.785 120.686 119.914 -0.022 0.000 2.585 123 V HA 0.333 4.453 4.120 -0.000 0.000 0.296 123 V C 1.189 177.263 176.094 -0.033 0.000 1.035 123 V CA 1.064 63.344 62.300 -0.033 0.000 1.084 123 V CB 0.868 32.672 31.823 -0.030 0.000 0.953 123 V HN 1.150 nan 8.190 nan 0.000 0.483 124 A N 5.689 128.479 122.820 -0.050 0.000 2.431 124 A HA 0.612 4.932 4.320 -0.000 0.000 0.239 124 A C 0.020 177.579 177.584 -0.042 0.000 1.230 124 A CA 0.097 52.109 52.037 -0.041 0.000 0.928 124 A CB 0.023 18.991 19.000 -0.053 0.000 1.006 124 A HN 0.908 nan 8.150 nan 0.000 0.520 125 L N -2.933 118.262 121.223 -0.046 0.000 2.506 125 L HA 0.723 5.063 4.340 -0.000 0.000 0.257 125 L C -0.409 176.441 176.870 -0.033 0.000 0.964 125 L CA -0.908 53.909 54.840 -0.038 0.000 0.836 125 L CB 0.952 42.983 42.059 -0.045 0.000 1.384 125 L HN 0.082 nan 8.230 nan 0.000 0.410 126 S N 1.481 117.166 115.700 -0.025 0.000 2.601 126 S HA 0.417 4.887 4.470 -0.000 0.000 0.271 126 S C 1.057 175.643 174.600 -0.023 0.000 1.305 126 S CA -0.284 57.903 58.200 -0.021 0.000 1.022 126 S CB 1.015 64.206 63.200 -0.015 0.000 0.940 126 S HN 0.886 nan 8.310 nan 0.000 0.525 127 M N 1.547 121.135 119.600 -0.021 0.000 2.108 127 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 127 M C 1.532 177.822 176.300 -0.016 0.000 1.066 127 M CA 1.945 57.233 55.300 -0.020 0.000 1.107 127 M CB -1.444 31.146 32.600 -0.017 0.000 1.356 127 M HN 0.997 nan 8.290 nan 0.000 0.406 128 D N -0.304 120.088 120.400 -0.014 0.000 2.248 128 D HA -0.280 4.360 4.640 -0.000 0.000 0.189 128 D C 1.605 177.897 176.300 -0.013 0.000 1.011 128 D CA 2.258 56.252 54.000 -0.011 0.000 0.868 128 D CB -0.311 40.483 40.800 -0.010 0.000 0.931 128 D HN 0.532 nan 8.370 nan 0.000 0.449 129 D N -1.417 118.973 120.400 -0.016 0.000 2.194 129 D HA 0.104 4.744 4.640 -0.000 0.000 0.204 129 D C 1.918 178.205 176.300 -0.021 0.000 0.964 129 D CA 1.150 55.140 54.000 -0.017 0.000 0.846 129 D CB -0.348 40.442 40.800 -0.018 0.000 0.962 129 D HN 0.292 nan 8.370 nan 0.000 0.490 130 A N -0.019 122.786 122.820 -0.025 0.000 1.908 130 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 130 A C 2.455 180.026 177.584 -0.022 0.000 1.181 130 A CA 1.591 53.610 52.037 -0.029 0.000 0.627 130 A CB -0.827 18.154 19.000 -0.032 0.000 0.818 130 A HN 0.185 nan 8.150 nan 0.000 0.445 131 V N -0.114 119.791 119.914 -0.016 0.000 2.307 131 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 131 V C 2.620 178.708 176.094 -0.009 0.000 1.045 131 V CA 2.205 64.499 62.300 -0.010 0.000 1.024 131 V CB -0.804 31.015 31.823 -0.006 0.000 0.651 131 V HN 0.667 nan 8.190 nan 0.000 0.449 132 R N -0.160 120.334 120.500 -0.010 0.000 2.117 132 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 132 R C 1.962 178.255 176.300 -0.012 0.000 1.143 132 R CA 1.601 57.695 56.100 -0.009 0.000 0.968 132 R CB -0.229 30.065 30.300 -0.009 0.000 0.863 132 R HN 0.465 nan 8.270 nan 0.000 0.444 133 L N 0.510 121.723 121.223 -0.017 0.000 2.591 133 L HA 0.053 4.393 4.340 -0.000 0.000 0.228 133 L C 0.330 177.187 176.870 -0.021 0.000 1.133 133 L CA -0.013 54.815 54.840 -0.021 0.000 0.880 133 L CB -0.211 41.831 42.059 -0.029 0.000 1.033 133 L HN 0.327 nan 8.230 nan 0.000 0.450 134 N N 0.225 118.916 118.700 -0.015 0.000 2.758 134 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 134 N C -0.190 175.308 175.510 -0.019 0.000 1.076 134 N CA 0.621 53.664 53.050 -0.012 0.000 0.696 134 N CB -1.082 37.400 38.487 -0.009 0.000 0.979 134 N HN 0.234 nan 8.380 nan 0.000 0.550 135 S N -0.667 115.019 115.700 -0.025 0.000 2.584 135 S HA 0.137 4.607 4.470 -0.000 0.000 0.270 135 S C 1.483 176.069 174.600 -0.024 0.000 1.346 135 S CA -0.113 58.067 58.200 -0.033 0.000 1.018 135 S CB 1.277 64.453 63.200 -0.040 0.000 0.899 135 S HN 0.472 nan 8.310 nan 0.000 0.542 136 C N 1.001 120.282 119.300 -0.030 0.000 2.674 136 C HA 0.635 5.095 4.460 -0.000 0.000 0.276 136 C C 1.187 176.167 174.990 -0.018 0.000 1.300 136 C CA 0.273 59.279 59.018 -0.021 0.000 1.732 136 C CB -1.347 26.376 27.740 -0.028 0.000 2.076 136 C HN 0.931 nan 8.230 nan 0.000 0.548 137 A N -0.177 122.625 122.820 -0.030 0.000 2.601 137 A HA 0.658 4.978 4.320 -0.000 0.000 0.291 137 A C -1.192 176.365 177.584 -0.045 0.000 1.075 137 A CA -0.136 51.884 52.037 -0.028 0.000 0.671 137 A CB 0.572 19.561 19.000 -0.019 0.000 1.277 137 A HN 0.624 nan 8.150 nan 0.000 0.417 138 V N -2.166 117.721 119.914 -0.045 0.000 2.864 138 V HA 1.009 5.129 4.120 -0.000 0.000 0.314 138 V C 0.007 176.061 176.094 -0.068 0.000 1.073 138 V CA -0.285 61.977 62.300 -0.062 0.000 0.956 138 V CB 1.245 33.033 31.823 -0.057 0.000 1.023 138 V HN 2.339 nan 8.190 nan 0.000 0.435 139 A N 2.317 125.081 122.820 -0.093 0.000 2.386 139 A HA 1.064 5.383 4.320 -0.000 0.000 0.311 139 A C -0.212 177.300 177.584 -0.120 0.000 1.068 139 A CA -0.196 51.782 52.037 -0.099 0.000 0.743 139 A CB 1.682 20.617 19.000 -0.108 0.000 1.258 139 A HN 2.439 nan 8.150 nan 0.000 0.429 140 A N 1.409 124.166 122.820 -0.105 0.000 2.539 140 A HA 0.700 5.020 4.320 -0.000 0.000 0.296 140 A C -1.040 176.478 177.584 -0.110 0.000 1.073 140 A CA -0.654 51.316 52.037 -0.110 0.000 0.700 140 A CB 1.146 20.097 19.000 -0.080 0.000 1.296 140 A HN 0.741 nan 8.150 nan 0.000 0.405 141 Q N 0.620 120.347 119.800 -0.122 0.000 2.314 141 Q HA 0.346 4.686 4.340 -0.000 0.000 0.258 141 Q C -0.346 175.517 176.000 -0.228 0.000 0.954 141 Q CA -0.170 55.490 55.803 -0.238 0.000 0.890 141 Q CB 1.831 30.319 28.738 -0.417 0.000 1.210 141 Q HN 0.606 nan 8.270 nan 0.000 0.410 142 V N 3.786 123.554 119.914 -0.245 0.000 2.532 142 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 142 V C -1.332 174.627 176.094 -0.226 0.000 1.041 142 V CA -0.430 61.787 62.300 -0.138 0.000 0.926 142 V CB 0.754 32.543 31.823 -0.057 0.000 0.992 142 V HN 0.716 nan 8.190 nan 0.000 0.457 143 Y N 6.398 126.757 120.300 0.098 0.000 2.553 143 Y HA 0.463 5.013 4.550 -0.000 0.000 0.369 143 Y C 0.428 176.413 175.900 0.143 0.000 0.964 143 Y CA -1.000 57.181 58.100 0.134 0.000 1.156 143 Y CB 0.376 38.908 38.460 0.120 0.000 1.218 143 Y HN 0.383 nan 8.280 nan 0.000 0.630 144 I N 1.140 121.853 120.570 0.239 0.000 2.775 144 I HA -0.014 4.156 4.170 -0.000 0.000 0.290 144 I C 1.481 177.773 176.117 0.291 0.000 1.203 144 I CA 1.220 62.637 61.300 0.194 0.000 1.433 144 I CB -0.099 37.930 38.000 0.048 0.000 1.354 144 I HN 0.819 nan 8.210 nan 0.000 0.579 145 G N 4.477 113.398 108.800 0.202 0.000 2.205 145 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.261 145 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.261 145 G C 0.511 175.475 174.900 0.107 0.000 0.980 145 G CA 0.404 45.601 45.100 0.161 0.000 0.632 145 G HN 0.599 nan 8.290 nan 0.000 0.533 146 S N -0.832 114.949 115.700 0.135 0.000 2.730 146 S HA 0.505 4.975 4.470 -0.000 0.000 0.284 146 S C 1.214 175.814 174.600 -0.000 0.000 1.153 146 S CA 0.255 58.496 58.200 0.069 0.000 0.995 146 S CB 1.844 65.099 63.200 0.091 0.000 1.058 146 S HN 0.397 nan 8.310 nan 0.000 0.552 147 E N -0.187 119.961 120.200 -0.087 0.000 2.085 147 E HA -0.189 4.160 4.350 -0.000 0.000 0.194 147 E C -0.126 176.248 176.600 -0.376 0.000 0.994 147 E CA 1.535 57.776 56.400 -0.266 0.000 0.801 147 E CB -0.069 29.396 29.700 -0.392 0.000 0.743 147 E HN 0.685 nan 8.360 nan 0.000 0.453 148 Y N 0.582 120.880 120.300 -0.004 0.000 2.811 148 Y HA 0.155 4.705 4.550 -0.000 0.000 0.330 148 Y C 1.445 177.400 175.900 0.092 0.000 1.081 148 Y CA -0.134 57.984 58.100 0.031 0.000 1.408 148 Y CB 0.037 38.488 38.460 -0.015 0.000 1.235 148 Y HN 0.151 nan 8.280 nan 0.000 0.529 149 E N 0.170 120.483 120.200 0.188 0.000 2.070 149 E HA -0.356 3.994 4.350 -0.000 0.000 0.197 149 E C 1.716 178.433 176.600 0.196 0.000 1.004 149 E CA 1.966 58.488 56.400 0.204 0.000 0.805 149 E CB -0.045 29.747 29.700 0.154 0.000 0.744 149 E HN 0.693 nan 8.360 nan 0.000 0.451 150 H N 0.072 119.200 119.070 0.098 0.000 2.319 150 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 150 H C 2.163 177.548 175.328 0.095 0.000 1.092 150 H CA 2.395 58.490 56.048 0.079 0.000 1.302 150 H CB -0.186 29.611 29.762 0.057 0.000 1.373 150 H HN 0.131 nan 8.280 nan 0.000 0.497 151 Q N 0.425 120.301 119.800 0.128 0.000 2.084 151 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 151 Q C 2.605 178.622 176.000 0.028 0.000 0.978 151 Q CA 2.162 57.998 55.803 0.055 0.000 0.844 151 Q CB -0.604 28.224 28.738 0.150 0.000 0.898 151 Q HN 0.583 nan 8.270 nan 0.000 0.426 152 S N -0.580 115.187 115.700 0.112 0.000 2.382 152 S HA -0.142 4.327 4.470 -0.000 0.000 0.228 152 S C 1.986 176.608 174.600 0.037 0.000 1.027 152 S CA 1.335 59.610 58.200 0.124 0.000 0.991 152 S CB -0.640 62.725 63.200 0.275 0.000 0.823 152 S HN 0.473 nan 8.310 nan 0.000 0.469 153 I N 1.676 122.248 120.570 0.004 0.000 2.252 153 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 153 I C 2.676 178.748 176.117 -0.075 0.000 1.102 153 I CA 1.184 62.463 61.300 -0.036 0.000 1.385 153 I CB -0.336 37.642 38.000 -0.037 0.000 1.064 153 I HN 0.266 nan 8.210 nan 0.000 0.414 154 K N 0.850 121.169 120.400 -0.136 0.000 2.113 154 K HA -0.195 4.124 4.320 -0.000 0.000 0.208 154 K C 1.883 178.445 176.600 -0.063 0.000 1.047 154 K CA 1.569 57.781 56.287 -0.124 0.000 0.928 154 K CB -0.346 32.054 32.500 -0.167 0.000 0.716 154 K HN 0.301 nan 8.250 nan 0.000 0.446 155 N N 1.114 119.789 118.700 -0.042 0.000 2.061 155 N HA -0.168 4.572 4.740 -0.000 0.000 0.193 155 N C 1.728 177.217 175.510 -0.034 0.000 1.030 155 N CA 1.126 54.158 53.050 -0.029 0.000 0.856 155 N CB -0.270 38.209 38.487 -0.013 0.000 1.023 155 N HN 0.094 nan 8.380 nan 0.000 0.424 156 I N 1.403 121.952 120.570 -0.035 0.000 2.142 156 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 156 I C 2.290 178.387 176.117 -0.034 0.000 1.078 156 I CA 0.777 62.056 61.300 -0.036 0.000 1.343 156 I CB -1.096 36.884 38.000 -0.035 0.000 1.046 156 I HN 0.074 nan 8.210 nan 0.000 0.405 157 I N 0.363 120.911 120.570 -0.036 0.000 2.145 157 I HA -0.396 3.774 4.170 -0.000 0.000 0.244 157 I C 2.751 178.851 176.117 -0.028 0.000 1.075 157 I CA 1.659 62.940 61.300 -0.032 0.000 1.332 157 I CB -0.396 37.581 38.000 -0.038 0.000 1.033 157 I HN 0.385 nan 8.210 nan 0.000 0.410 158 Q N 0.881 120.663 119.800 -0.030 0.000 2.050 158 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 158 Q C 2.400 178.386 176.000 -0.024 0.000 0.980 158 Q CA 1.690 57.478 55.803 -0.025 0.000 0.840 158 Q CB -0.062 28.661 28.738 -0.025 0.000 0.898 158 Q HN 0.506 nan 8.270 nan 0.000 0.424 159 L N -0.223 120.983 121.223 -0.028 0.000 2.046 159 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 159 L C 2.447 179.303 176.870 -0.024 0.000 1.077 159 L CA 0.732 55.554 54.840 -0.028 0.000 0.747 159 L CB -0.444 41.594 42.059 -0.035 0.000 0.896 159 L HN 0.133 nan 8.230 nan 0.000 0.432 160 V N -0.199 119.701 119.914 -0.023 0.000 2.255 160 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 160 V C 2.201 178.285 176.094 -0.016 0.000 1.051 160 V CA 2.037 64.326 62.300 -0.019 0.000 1.018 160 V CB -0.538 31.273 31.823 -0.019 0.000 0.641 160 V HN 0.427 nan 8.190 nan 0.000 0.445 161 D N 0.346 120.736 120.400 -0.016 0.000 2.126 161 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 161 D C 2.179 178.472 176.300 -0.012 0.000 1.001 161 D CA 2.008 56.000 54.000 -0.013 0.000 0.841 161 D CB -0.396 40.396 40.800 -0.013 0.000 0.949 161 D HN 0.456 nan 8.370 nan 0.000 0.446 162 A N 0.332 123.143 122.820 -0.014 0.000 1.929 162 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 162 A C 2.366 179.943 177.584 -0.012 0.000 1.176 162 A CA 1.944 53.973 52.037 -0.013 0.000 0.628 162 A CB -0.943 18.048 19.000 -0.015 0.000 0.816 162 A HN 0.306 nan 8.150 nan 0.000 0.444 163 G N -0.722 108.069 108.800 -0.014 0.000 2.422 163 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 163 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 163 G C 1.470 176.365 174.900 -0.008 0.000 1.146 163 G CA 1.234 46.327 45.100 -0.012 0.000 0.769 163 G HN 0.339 nan 8.290 nan 0.000 0.547 164 M N 0.546 120.140 119.600 -0.009 0.000 2.279 164 M HA 0.020 4.500 4.480 -0.000 0.000 0.264 164 M C 2.212 178.510 176.300 -0.004 0.000 1.062 164 M CA 0.930 56.226 55.300 -0.007 0.000 1.099 164 M CB -0.688 31.908 32.600 -0.008 0.000 1.394 164 M HN 0.229 nan 8.290 nan 0.000 0.426 165 K N -0.665 119.732 120.400 -0.004 0.000 2.442 165 K HA -0.026 4.294 4.320 -0.000 0.000 0.198 165 K C 1.445 178.045 176.600 0.000 0.000 1.042 165 K CA 0.626 56.912 56.287 -0.003 0.000 0.958 165 K CB 0.329 32.827 32.500 -0.004 0.000 0.766 165 K HN 0.163 nan 8.250 nan 0.000 0.474 166 V N -1.054 118.861 119.914 0.001 0.000 3.432 166 V HA 0.116 4.236 4.120 -0.000 0.000 0.290 166 V C 0.562 176.662 176.094 0.010 0.000 1.591 166 V CA 0.539 62.842 62.300 0.004 0.000 1.069 166 V CB 1.234 33.057 31.823 -0.000 0.000 0.892 166 V HN 0.430 nan 8.190 nan 0.000 0.436 167 G N 1.401 110.206 108.800 0.009 0.000 2.137 167 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.237 167 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.237 167 G C -0.095 174.808 174.900 0.004 0.000 1.002 167 G CA 0.591 45.699 45.100 0.012 0.000 0.702 167 G HN 0.432 nan 8.290 nan 0.000 0.515 168 M N 1.548 121.147 119.600 -0.001 0.000 2.129 168 M HA 0.622 5.102 4.480 -0.000 0.000 0.348 168 M C -2.342 173.954 176.300 -0.006 0.000 1.116 168 M CA -2.744 52.554 55.300 -0.005 0.000 1.022 168 M CB 1.360 33.954 32.600 -0.009 0.000 1.599 168 M HN -0.058 nan 8.290 nan 0.000 0.449 169 P HA 0.266 nan 4.420 nan 0.000 0.275 169 P C -1.127 176.171 177.300 -0.003 0.000 1.228 169 P CA -0.283 62.820 63.100 0.005 0.000 0.786 169 P CB 0.592 32.308 31.700 0.027 0.000 0.927 170 T N 3.069 117.619 114.554 -0.006 0.000 2.794 170 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 170 T C -0.039 174.655 174.700 -0.010 0.000 0.987 170 T CA -0.408 61.683 62.100 -0.016 0.000 0.993 170 T CB 0.560 69.415 68.868 -0.022 0.000 0.939 170 T HN 0.355 nan 8.240 nan 0.000 0.449 171 M N 3.515 123.102 119.600 -0.020 0.000 2.149 171 M HA 0.666 5.146 4.480 -0.000 0.000 0.342 171 M C -0.521 175.755 176.300 -0.041 0.000 1.068 171 M CA -0.693 54.596 55.300 -0.019 0.000 0.991 171 M CB 0.515 33.102 32.600 -0.021 0.000 1.596 171 M HN 0.685 nan 8.290 nan 0.000 0.439 172 A N 4.993 127.790 122.820 -0.039 0.000 2.309 172 A HA 0.678 4.998 4.320 -0.000 0.000 0.298 172 A C -0.951 176.595 177.584 -0.064 0.000 1.165 172 A CA -0.622 51.383 52.037 -0.054 0.000 0.821 172 A CB 0.786 19.758 19.000 -0.046 0.000 1.102 172 A HN 0.676 nan 8.150 nan 0.000 0.500 173 V N 2.564 122.426 119.914 -0.086 0.000 2.409 173 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 173 V C 0.565 176.600 176.094 -0.098 0.000 1.020 173 V CA -0.228 62.014 62.300 -0.097 0.000 0.848 173 V CB 1.649 33.411 31.823 -0.103 0.000 0.990 173 V HN 1.006 nan 8.190 nan 0.000 0.430 174 T N 1.784 116.316 114.554 -0.037 0.000 2.776 174 T HA 0.502 4.852 4.350 -0.000 0.000 0.292 174 T C 0.523 175.319 174.700 0.161 0.000 0.921 174 T CA -0.161 61.978 62.100 0.065 0.000 1.038 174 T CB 0.481 69.477 68.868 0.213 0.000 0.910 174 T HN 0.849 nan 8.240 nan 0.000 0.536 175 G N 2.377 111.144 108.800 -0.056 0.000 2.476 175 G HA2 0.572 4.532 3.960 -0.000 0.000 0.286 175 G HA3 0.572 4.532 3.960 -0.000 0.000 0.286 175 G C -0.447 174.612 174.900 0.264 0.000 1.177 175 G CA -0.734 44.370 45.100 0.007 0.000 0.870 175 G HN 0.781 nan 8.290 nan 0.000 0.528 182 R N 4.436 124.787 120.500 -0.249 0.000 4.231 182 R HA 0.365 4.705 4.340 -0.000 0.000 0.250 182 R C -0.311 175.952 176.300 -0.062 0.000 1.600 182 R CA -0.310 55.653 56.100 -0.229 0.000 1.523 182 R CB -0.041 30.246 30.300 -0.021 0.000 1.422 182 R HN 0.822 nan 8.270 nan 0.000 0.759 183 D N -1.345 118.982 120.400 -0.123 0.000 2.525 183 D HA -0.030 4.610 4.640 -0.000 0.000 0.249 183 D C 0.626 176.998 176.300 0.119 0.000 1.072 183 D CA -0.741 53.280 54.000 0.035 0.000 1.067 183 D CB 0.770 41.575 40.800 0.007 0.000 1.282 183 D HN -0.066 nan 8.370 nan 0.000 0.587 184 Q N 0.300 120.185 119.800 0.142 0.000 2.050 184 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 184 Q C 2.004 178.072 176.000 0.114 0.000 0.980 184 Q CA 1.708 57.612 55.803 0.168 0.000 0.840 184 Q CB -0.101 28.700 28.738 0.104 0.000 0.898 184 Q HN 0.700 nan 8.270 nan 0.000 0.424 185 R N -1.020 119.520 120.500 0.066 0.000 2.120 185 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 185 R C 2.203 178.522 176.300 0.032 0.000 1.123 185 R CA 1.449 57.573 56.100 0.040 0.000 0.975 185 R CB -1.036 29.281 30.300 0.030 0.000 0.866 185 R HN 0.285 nan 8.270 nan 0.000 0.446 186 Y N 1.214 121.450 120.300 -0.106 0.000 2.133 186 Y HA -0.102 4.448 4.550 -0.000 0.000 0.287 186 Y C 1.682 177.502 175.900 -0.133 0.000 1.134 186 Y CA 1.351 59.339 58.100 -0.188 0.000 1.133 186 Y CB -0.312 37.925 38.460 -0.372 0.000 0.987 186 Y HN -0.093 nan 8.280 nan 0.000 0.502 187 F N -0.176 119.779 119.950 0.008 0.000 2.269 187 F HA -0.150 4.377 4.527 -0.000 0.000 0.301 187 F C 2.720 178.440 175.800 -0.133 0.000 1.082 187 F CA 1.463 59.412 58.000 -0.084 0.000 1.360 187 F CB -1.121 37.943 39.000 0.106 0.000 1.041 187 F HN 0.009 nan 8.300 nan 0.000 0.512 188 S N 0.208 115.948 115.700 0.066 0.000 2.368 188 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 188 S C 2.087 176.651 174.600 -0.060 0.000 1.030 188 S CA 1.092 59.288 58.200 -0.005 0.000 0.999 188 S CB -0.567 62.629 63.200 -0.007 0.000 0.844 188 S HN 0.306 nan 8.310 nan 0.000 0.459 189 L N 1.735 122.890 121.223 -0.113 0.000 1.994 189 L HA -0.050 4.289 4.340 -0.000 0.000 0.208 189 L C 2.320 179.095 176.870 -0.158 0.000 1.071 189 L CA 2.190 56.949 54.840 -0.134 0.000 0.745 189 L CB -1.004 40.961 42.059 -0.157 0.000 0.892 189 L HN 0.244 nan 8.230 nan 0.000 0.431 190 A N -1.197 121.464 122.820 -0.265 0.000 1.898 190 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 190 A C 2.333 179.866 177.584 -0.085 0.000 1.181 190 A CA 2.298 54.211 52.037 -0.207 0.000 0.620 190 A CB -1.386 17.431 19.000 -0.305 0.000 0.819 190 A HN 0.637 nan 8.150 nan 0.000 0.442 191 T N -2.113 112.411 114.554 -0.049 0.000 2.821 191 T HA -0.147 4.202 4.350 -0.000 0.000 0.267 191 T C 1.956 176.628 174.700 -0.047 0.000 1.046 191 T CA 1.498 63.577 62.100 -0.035 0.000 1.139 191 T CB -0.230 68.619 68.868 -0.031 0.000 0.871 191 T HN 0.365 nan 8.240 nan 0.000 0.454 192 R N 1.349 121.818 120.500 -0.052 0.000 2.073 192 R HA 0.268 4.608 4.340 -0.000 0.000 0.229 192 R C 2.317 178.592 176.300 -0.041 0.000 1.120 192 R CA 1.022 57.093 56.100 -0.047 0.000 0.967 192 R CB -1.053 29.219 30.300 -0.046 0.000 0.862 192 R HN 0.536 nan 8.270 nan 0.000 0.436 193 I N 0.511 121.055 120.570 -0.043 0.000 2.163 193 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 193 I C 2.255 178.353 176.117 -0.031 0.000 1.085 193 I CA 1.576 62.855 61.300 -0.033 0.000 1.347 193 I CB -0.521 37.460 38.000 -0.032 0.000 1.044 193 I HN 0.311 nan 8.210 nan 0.000 0.408 194 A N 0.602 123.401 122.820 -0.035 0.000 1.940 194 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 194 A C 2.491 180.056 177.584 -0.031 0.000 1.176 194 A CA 2.041 54.058 52.037 -0.033 0.000 0.631 194 A CB -0.760 18.218 19.000 -0.036 0.000 0.814 194 A HN 0.478 nan 8.150 nan 0.000 0.446 195 A N -0.666 122.134 122.820 -0.034 0.000 1.897 195 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 195 A C 1.941 179.507 177.584 -0.029 0.000 1.181 195 A CA 1.773 53.790 52.037 -0.033 0.000 0.620 195 A CB -0.422 18.554 19.000 -0.039 0.000 0.821 195 A HN 0.541 nan 8.150 nan 0.000 0.443 196 E N -0.684 119.500 120.200 -0.028 0.000 2.110 196 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 196 E C 1.886 178.474 176.600 -0.020 0.000 0.988 196 E CA 1.410 57.796 56.400 -0.023 0.000 0.804 196 E CB -0.165 29.521 29.700 -0.022 0.000 0.745 196 E HN 0.414 nan 8.360 nan 0.000 0.458 197 M N -1.468 118.119 119.600 -0.021 0.000 2.394 197 M HA 0.113 4.593 4.480 -0.000 0.000 0.264 197 M C 1.473 177.761 176.300 -0.020 0.000 1.073 197 M CA 1.472 56.760 55.300 -0.019 0.000 1.111 197 M CB 0.015 32.602 32.600 -0.022 0.000 1.401 197 M HN 0.372 nan 8.290 nan 0.000 0.448 198 G N -0.813 107.974 108.800 -0.021 0.000 2.273 198 G HA2 -0.004 3.955 3.960 -0.000 0.000 0.162 198 G HA3 -0.004 3.955 3.960 -0.000 0.000 0.162 198 G C 0.221 175.109 174.900 -0.019 0.000 1.006 198 G CA -0.096 44.992 45.100 -0.019 0.000 0.704 198 G HN 0.717 nan 8.290 nan 0.000 0.487 199 A N 0.023 122.830 122.820 -0.022 0.000 2.477 199 A HA 0.616 4.935 4.320 -0.000 0.000 0.246 199 A C 1.195 178.770 177.584 -0.015 0.000 1.078 199 A CA 1.011 53.036 52.037 -0.019 0.000 0.770 199 A CB 0.460 19.446 19.000 -0.024 0.000 1.011 199 A HN 0.335 nan 8.150 nan 0.000 0.494 200 Q N 0.783 120.580 119.800 -0.005 0.000 2.302 200 Q HA 0.271 4.611 4.340 -0.000 0.000 0.202 200 Q C -0.240 175.766 176.000 0.010 0.000 0.936 200 Q CA 1.075 56.879 55.803 0.001 0.000 0.886 200 Q CB 0.128 28.875 28.738 0.014 0.000 0.986 200 Q HN 0.779 nan 8.270 nan 0.000 0.487 201 I N 0.448 121.036 120.570 0.029 0.000 2.608 201 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 201 I C -0.954 175.177 176.117 0.023 0.000 1.049 201 I CA -0.958 60.378 61.300 0.060 0.000 1.063 201 I CB 2.205 40.292 38.000 0.144 0.000 1.248 201 I HN -0.103 nan 8.210 nan 0.000 0.424 202 I N 4.836 125.416 120.570 0.016 0.000 2.465 202 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 202 I C -0.322 175.787 176.117 -0.012 0.000 1.014 202 I CA -0.658 60.634 61.300 -0.013 0.000 1.093 202 I CB 1.798 39.780 38.000 -0.031 0.000 1.267 202 I HN 0.565 nan 8.210 nan 0.000 0.431 203 K N 4.249 124.622 120.400 -0.045 0.000 2.274 203 K HA 0.608 4.928 4.320 -0.000 0.000 0.262 203 K C -0.721 175.791 176.600 -0.147 0.000 0.961 203 K CA -0.053 56.184 56.287 -0.084 0.000 0.833 203 K CB 1.922 34.362 32.500 -0.100 0.000 1.102 203 K HN 0.794 nan 8.250 nan 0.000 0.436 204 T N 1.922 116.361 114.554 -0.192 0.000 2.618 204 T HA 0.450 4.800 4.350 -0.000 0.000 0.286 204 T C -1.538 172.877 174.700 -0.475 0.000 1.027 204 T CA -0.480 61.436 62.100 -0.307 0.000 1.063 204 T CB 0.362 69.101 68.868 -0.214 0.000 1.440 204 T HN 0.393 nan 8.240 nan 0.000 0.505 205 Y N 0.292 120.325 120.300 -0.446 0.000 2.457 205 Y HA 0.569 5.118 4.550 -0.000 0.000 0.333 205 Y C -0.217 175.559 175.900 -0.207 0.000 1.119 205 Y CA -0.708 57.218 58.100 -0.289 0.000 1.143 205 Y CB 0.821 39.124 38.460 -0.261 0.000 1.230 205 Y HN 0.607 nan 8.280 nan 0.000 0.469 206 Y N 1.318 121.562 120.300 -0.093 0.000 2.397 206 Y HA 0.464 5.014 4.550 -0.000 0.000 0.335 206 Y C -0.781 175.087 175.900 -0.054 0.000 1.213 206 Y CA -0.493 57.408 58.100 -0.331 0.000 1.391 206 Y CB 0.547 38.756 38.460 -0.418 0.000 1.293 206 Y HN 0.335 nan 8.280 nan 0.000 0.557 207 V N 6.245 125.571 119.914 -0.981 0.000 2.709 207 V HA 0.173 4.293 4.120 -0.000 0.000 0.308 207 V C 0.498 176.125 176.094 -0.777 0.000 1.062 207 V CA -0.846 61.151 62.300 -0.505 0.000 0.901 207 V CB 1.875 33.700 31.823 0.004 0.000 1.003 207 V HN 0.853 nan 8.190 nan 0.000 0.425 208 E N 2.699 122.712 120.200 -0.312 0.000 2.114 208 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 208 E C 0.494 177.060 176.600 -0.057 0.000 1.008 208 E CA 1.403 57.736 56.400 -0.112 0.000 0.810 208 E CB -0.047 29.654 29.700 0.003 0.000 0.739 208 E HN 0.782 nan 8.360 nan 0.000 0.456 209 K N -2.507 117.867 120.400 -0.042 0.000 2.468 209 K HA 0.576 4.896 4.320 -0.000 0.000 0.252 209 K C 0.484 177.109 176.600 0.042 0.000 0.932 209 K CA -0.258 56.042 56.287 0.021 0.000 0.794 209 K CB 2.230 34.750 32.500 0.034 0.000 1.241 209 K HN 0.007 nan 8.250 nan 0.000 0.428 210 G N 1.822 110.664 108.800 0.070 0.000 2.176 210 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.232 210 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.232 210 G C 0.385 175.338 174.900 0.088 0.000 0.986 210 G CA 0.171 45.312 45.100 0.069 0.000 0.643 210 G HN 0.647 nan 8.290 nan 0.000 0.522 211 F N 1.909 121.832 119.950 -0.044 0.000 2.147 211 F HA -0.087 4.440 4.527 -0.000 0.000 0.301 211 F C 2.442 178.253 175.800 0.018 0.000 1.084 211 F CA 2.647 60.629 58.000 -0.031 0.000 1.268 211 F CB -0.045 38.920 39.000 -0.058 0.000 1.009 211 F HN 0.449 nan 8.300 nan 0.000 0.486 212 E N -0.188 120.048 120.200 0.061 0.000 2.130 212 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 212 E C 2.261 178.790 176.600 -0.120 0.000 0.998 212 E CA 1.696 58.080 56.400 -0.027 0.000 0.806 212 E CB -0.305 29.419 29.700 0.040 0.000 0.738 212 E HN 0.503 nan 8.360 nan 0.000 0.459 213 R N 0.344 120.790 120.500 -0.090 0.000 2.090 213 R HA -0.015 4.325 4.340 -0.000 0.000 0.228 213 R C 2.479 178.699 176.300 -0.133 0.000 1.110 213 R CA 0.765 56.816 56.100 -0.083 0.000 0.973 213 R CB -0.223 30.056 30.300 -0.035 0.000 0.869 213 R HN 0.158 nan 8.270 nan 0.000 0.440 214 I N 0.142 120.593 120.570 -0.197 0.000 2.151 214 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 214 I C 2.146 178.084 176.117 -0.298 0.000 1.080 214 I CA 1.375 62.531 61.300 -0.241 0.000 1.339 214 I CB -0.392 37.416 38.000 -0.320 0.000 1.039 214 I HN -0.011 nan 8.210 nan 0.000 0.409 215 V N 0.999 120.652 119.914 -0.434 0.000 2.295 215 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 215 V C 2.717 178.700 176.094 -0.185 0.000 1.049 215 V CA 2.103 64.209 62.300 -0.324 0.000 1.024 215 V CB -1.017 30.608 31.823 -0.330 0.000 0.648 215 V HN 0.520 nan 8.190 nan 0.000 0.447 216 A N 0.327 123.056 122.820 -0.152 0.000 1.933 216 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 216 A C 2.255 179.788 177.584 -0.086 0.000 1.175 216 A CA 1.846 53.823 52.037 -0.099 0.000 0.628 216 A CB -0.970 17.985 19.000 -0.076 0.000 0.814 216 A HN 0.574 nan 8.150 nan 0.000 0.444 217 G N -2.059 106.686 108.800 -0.091 0.000 2.920 217 G HA2 0.171 4.131 3.960 -0.000 0.000 0.208 217 G HA3 0.171 4.131 3.960 -0.000 0.000 0.208 217 G C 0.428 175.284 174.900 -0.073 0.000 1.159 217 G CA 0.728 45.785 45.100 -0.071 0.000 0.784 217 G HN 0.533 nan 8.290 nan 0.000 0.535 218 C N 1.863 121.109 119.300 -0.091 0.000 2.264 218 C HA 0.602 5.062 4.460 -0.000 0.000 0.324 218 C C -1.332 173.610 174.990 -0.080 0.000 1.267 218 C CA -2.217 56.750 59.018 -0.084 0.000 1.618 218 C CB 1.442 29.122 27.740 -0.100 0.000 2.278 218 C HN 0.175 nan 8.230 nan 0.000 0.499 219 P HA 0.034 nan 4.420 nan 0.000 0.242 219 P C 0.083 177.340 177.300 -0.072 0.000 1.197 219 P CA 0.874 63.936 63.100 -0.063 0.000 0.765 219 P CB -0.302 31.369 31.700 -0.048 0.000 0.936 220 V N -6.056 113.810 119.914 -0.080 0.000 3.102 220 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 220 V C -3.104 172.919 176.094 -0.118 0.000 1.135 220 V CA -3.437 58.807 62.300 -0.094 0.000 1.022 220 V CB 1.366 33.149 31.823 -0.067 0.000 1.056 220 V HN -0.377 nan 8.190 nan 0.000 0.436 221 P HA 0.278 nan 4.420 nan 0.000 0.264 221 P C -0.649 176.607 177.300 -0.072 0.000 1.183 221 P CA 0.513 63.485 63.100 -0.213 0.000 0.763 221 P CB 0.183 31.576 31.700 -0.512 0.000 0.807 222 I N 2.936 123.486 120.570 -0.033 0.000 2.404 222 I HA 0.333 4.503 4.170 -0.000 0.000 0.293 222 I C -0.240 175.934 176.117 0.094 0.000 0.992 222 I CA -0.926 60.386 61.300 0.020 0.000 1.149 222 I CB 1.996 39.984 38.000 -0.020 0.000 1.315 222 I HN -0.008 nan 8.210 nan 0.000 0.446 223 V N 6.611 126.580 119.914 0.091 0.000 2.680 223 V HA 0.484 4.604 4.120 -0.000 0.000 0.309 223 V C -0.188 175.920 176.094 0.023 0.000 1.052 223 V CA -0.659 61.688 62.300 0.079 0.000 0.908 223 V CB 2.392 34.256 31.823 0.069 0.000 1.001 223 V HN 0.571 nan 8.190 nan 0.000 0.431 224 I N 1.843 122.414 120.570 0.003 0.000 2.498 224 I HA 0.933 5.102 4.170 -0.000 0.000 0.301 224 I C 0.258 176.309 176.117 -0.109 0.000 0.984 224 I CA -0.429 60.839 61.300 -0.054 0.000 1.204 224 I CB 1.670 39.640 38.000 -0.050 0.000 1.362 224 I HN 0.601 nan 8.210 nan 0.000 0.471 225 A N 3.848 126.535 122.820 -0.221 0.000 2.316 225 A HA 0.601 4.921 4.320 -0.000 0.000 0.284 225 A C 1.244 178.815 177.584 -0.023 0.000 1.115 225 A CA 0.003 51.929 52.037 -0.184 0.000 0.812 225 A CB 0.623 19.355 19.000 -0.446 0.000 1.064 225 A HN 1.064 nan 8.150 nan 0.000 0.489 226 G N 0.793 109.616 108.800 0.038 0.000 2.408 226 G HA2 0.394 4.353 3.960 -0.000 0.000 0.217 226 G HA3 0.394 4.353 3.960 -0.000 0.000 0.217 226 G C 1.166 176.139 174.900 0.122 0.000 1.150 226 G CA 0.981 46.114 45.100 0.055 0.000 0.776 226 G HN 2.339 nan 8.290 nan 0.000 0.542 227 G N -0.056 108.874 108.800 0.217 0.000 2.741 227 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.222 227 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.222 227 G C 0.124 175.098 174.900 0.123 0.000 1.364 227 G CA 0.031 45.276 45.100 0.242 0.000 0.866 227 G HN 1.103 nan 8.290 nan 0.000 0.555 228 K N -0.189 120.266 120.400 0.091 0.000 2.455 228 K HA 0.407 4.727 4.320 -0.000 0.000 0.269 228 K C 0.501 177.103 176.600 0.003 0.000 0.972 228 K CA 0.342 56.655 56.287 0.043 0.000 0.938 228 K CB 0.425 32.947 32.500 0.036 0.000 0.931 228 K HN 0.613 nan 8.250 nan 0.000 0.507 229 K N 2.063 122.448 120.400 -0.025 0.000 2.447 229 K HA 0.087 4.407 4.320 -0.000 0.000 0.281 229 K C -0.976 175.606 176.600 -0.031 0.000 1.031 229 K CA 0.382 56.640 56.287 -0.050 0.000 1.019 229 K CB 0.028 32.494 32.500 -0.056 0.000 0.918 229 K HN 0.604 nan 8.250 nan 0.000 0.476 230 L N 5.813 127.012 121.223 -0.040 0.000 2.279 230 L HA 0.568 4.908 4.340 -0.000 0.000 0.262 230 L C -2.084 174.762 176.870 -0.040 0.000 1.019 230 L CA -2.876 51.944 54.840 -0.033 0.000 0.823 230 L CB 1.885 43.924 42.059 -0.034 0.000 1.358 230 L HN 0.571 nan 8.230 nan 0.000 0.432 231 P HA 0.048 nan 4.420 nan 0.000 0.265 231 P C -0.141 177.120 177.300 -0.064 0.000 1.193 231 P CA 0.000 63.081 63.100 -0.032 0.000 0.765 231 P CB 0.687 32.364 31.700 -0.038 0.000 0.823 232 E N 2.066 122.233 120.200 -0.055 0.000 2.108 232 E HA -0.260 4.089 4.350 -0.000 0.000 0.203 232 E C 1.909 178.434 176.600 -0.125 0.000 1.022 232 E CA 1.611 57.924 56.400 -0.144 0.000 0.823 232 E CB -0.341 29.149 29.700 -0.350 0.000 0.744 232 E HN 0.382 nan 8.360 nan 0.000 0.456 233 R N 0.452 120.835 120.500 -0.195 0.000 2.096 233 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 233 R C 1.942 178.106 176.300 -0.227 0.000 1.127 233 R CA 1.503 57.364 56.100 -0.399 0.000 0.968 233 R CB -0.010 29.709 30.300 -0.970 0.000 0.861 233 R HN 0.251 nan 8.270 nan 0.000 0.440 234 E N -0.374 119.724 120.200 -0.170 0.000 2.106 234 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 234 E C 1.891 178.437 176.600 -0.089 0.000 0.984 234 E CA 1.026 57.359 56.400 -0.112 0.000 0.806 234 E CB -0.033 29.619 29.700 -0.080 0.000 0.750 234 E HN 0.418 nan 8.360 nan 0.000 0.458 235 A N 1.125 123.890 122.820 -0.090 0.000 1.902 235 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 235 A C 2.157 179.694 177.584 -0.079 0.000 1.181 235 A CA 1.010 52.998 52.037 -0.082 0.000 0.623 235 A CB -0.596 18.351 19.000 -0.089 0.000 0.818 235 A HN 0.139 nan 8.150 nan 0.000 0.443 236 L N -0.774 120.407 121.223 -0.070 0.000 2.141 236 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 236 L C 2.647 179.516 176.870 -0.002 0.000 1.094 236 L CA 1.046 55.870 54.840 -0.026 0.000 0.763 236 L CB -0.503 41.561 42.059 0.010 0.000 0.908 236 L HN 0.367 nan 8.230 nan 0.000 0.437 237 E N 0.167 120.341 120.200 -0.043 0.000 2.051 237 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 237 E C 2.151 178.722 176.600 -0.047 0.000 0.991 237 E CA 1.394 57.778 56.400 -0.025 0.000 0.799 237 E CB -0.179 29.481 29.700 -0.067 0.000 0.748 237 E HN 0.432 nan 8.360 nan 0.000 0.449 238 M N 0.141 119.661 119.600 -0.135 0.000 2.082 238 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 238 M C 2.441 178.512 176.300 -0.383 0.000 1.069 238 M CA 1.683 56.792 55.300 -0.317 0.000 1.102 238 M CB -0.217 32.260 32.600 -0.205 0.000 1.336 238 M HN 0.190 nan 8.290 nan 0.000 0.404 239 C N -0.623 118.561 119.300 -0.192 0.000 2.413 239 C HA -0.223 4.237 4.460 -0.000 0.000 0.277 239 C C 2.252 177.149 174.990 -0.154 0.000 1.228 239 C CA 1.074 59.992 59.018 -0.166 0.000 1.731 239 C CB -1.637 26.055 27.740 -0.081 0.000 2.042 239 C HN 0.892 nan 8.230 nan 0.000 0.468 240 W N 1.228 122.414 121.300 -0.189 0.000 2.317 240 W HA -0.215 4.445 4.660 -0.000 0.000 0.318 240 W C 2.571 178.991 176.519 -0.166 0.000 1.227 240 W CA 1.790 59.052 57.345 -0.139 0.000 1.269 240 W CB -0.375 29.026 29.460 -0.098 0.000 1.155 240 W HN 0.303 nan 8.180 nan 0.000 0.484 241 Q N 0.144 119.960 119.800 0.027 0.000 2.061 241 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 241 Q C 2.369 178.172 176.000 -0.328 0.000 0.984 241 Q CA 2.102 57.829 55.803 -0.126 0.000 0.846 241 Q CB -1.509 27.095 28.738 -0.223 0.000 0.902 241 Q HN 0.457 nan 8.270 nan 0.000 0.421 242 A N 1.148 123.646 122.820 -0.537 0.000 1.883 242 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 242 A C 2.089 179.598 177.584 -0.125 0.000 1.186 242 A CA 1.389 53.197 52.037 -0.381 0.000 0.624 242 A CB -0.535 18.185 19.000 -0.467 0.000 0.822 242 A HN 0.264 nan 8.150 nan 0.000 0.444 243 I N 0.363 120.786 120.570 -0.245 0.000 2.179 243 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 243 I C 2.163 178.099 176.117 -0.301 0.000 1.088 243 I CA 2.138 63.293 61.300 -0.241 0.000 1.357 243 I CB -1.570 36.247 38.000 -0.305 0.000 1.051 243 I HN 0.437 nan 8.210 nan 0.000 0.409 244 D N 0.612 120.689 120.400 -0.540 0.000 2.144 244 D HA -0.221 4.419 4.640 -0.000 0.000 0.199 244 D C 1.954 178.117 176.300 -0.229 0.000 0.984 244 D CA 1.200 54.855 54.000 -0.574 0.000 0.834 244 D CB 0.056 40.179 40.800 -1.127 0.000 0.955 244 D HN 0.377 nan 8.370 nan 0.000 0.465 245 Q N -1.431 118.326 119.800 -0.073 0.000 2.365 245 Q HA 0.270 4.610 4.340 -0.000 0.000 0.203 245 Q C 0.997 177.059 176.000 0.103 0.000 0.929 245 Q CA 0.441 56.305 55.803 0.102 0.000 0.948 245 Q CB 0.862 29.797 28.738 0.329 0.000 1.043 245 Q HN 0.399 nan 8.270 nan 0.000 0.505 246 G N -0.000 108.823 108.800 0.039 0.000 2.192 246 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.193 246 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.193 246 G C 0.269 175.186 174.900 0.029 0.000 0.999 246 G CA -0.310 44.791 45.100 0.002 0.000 0.659 246 G HN 0.489 nan 8.290 nan 0.000 0.503 247 A N 0.482 123.392 122.820 0.150 0.000 2.561 247 A HA 0.576 4.896 4.320 -0.000 0.000 0.234 247 A C 1.443 179.052 177.584 0.043 0.000 1.055 247 A CA 1.406 53.532 52.037 0.148 0.000 0.756 247 A CB 0.330 19.460 19.000 0.217 0.000 0.986 247 A HN 1.004 nan 8.150 nan 0.000 0.505 248 S N 0.523 116.257 115.700 0.056 0.000 2.575 248 S HA 0.451 4.921 4.470 -0.000 0.000 0.215 248 S C 0.729 175.430 174.600 0.168 0.000 0.966 248 S CA 0.535 58.780 58.200 0.075 0.000 0.911 248 S CB -0.199 63.004 63.200 0.005 0.000 0.780 248 S HN 1.640 nan 8.310 nan 0.000 0.514 249 G N 0.572 109.426 108.800 0.090 0.000 2.316 249 G HA2 0.404 4.364 3.960 -0.000 0.000 0.296 249 G HA3 0.404 4.364 3.960 -0.000 0.000 0.296 249 G C -1.594 173.298 174.900 -0.014 0.000 1.399 249 G CA -0.194 44.918 45.100 0.019 0.000 0.833 249 G HN 0.575 nan 8.290 nan 0.000 0.565 250 V N -2.162 117.721 119.914 -0.052 0.000 2.914 250 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 250 V C -1.490 174.585 176.094 -0.032 0.000 1.084 250 V CA -0.794 61.477 62.300 -0.048 0.000 0.963 250 V CB 2.312 34.095 31.823 -0.067 0.000 1.025 250 V HN 0.840 nan 8.190 nan 0.000 0.432 251 D N 4.079 124.466 120.400 -0.022 0.000 2.412 251 D HA 0.433 5.073 4.640 -0.000 0.000 0.276 251 D C -0.478 175.845 176.300 0.039 0.000 1.196 251 D CA -0.254 53.751 54.000 0.008 0.000 0.905 251 D CB 1.012 41.805 40.800 -0.011 0.000 1.081 251 D HN 0.704 nan 8.370 nan 0.000 0.502 252 M N 1.345 120.977 119.600 0.053 0.000 2.274 252 M HA 0.489 4.969 4.480 -0.000 0.000 0.344 252 M C 1.166 177.550 176.300 0.140 0.000 1.161 252 M CA -0.011 55.324 55.300 0.057 0.000 1.126 252 M CB 1.954 34.558 32.600 0.006 0.000 1.522 252 M HN 0.413 nan 8.290 nan 0.000 0.461 253 G N 0.997 109.856 108.800 0.098 0.000 2.449 253 G HA2 0.156 4.116 3.960 -0.000 0.000 0.192 253 G HA3 0.156 4.116 3.960 -0.000 0.000 0.192 253 G C 1.087 175.466 174.900 -0.868 0.000 1.776 253 G CA -0.217 44.954 45.100 0.118 0.000 0.699 253 G HN 0.656 nan 8.290 nan 0.000 0.745 254 R N 0.720 120.680 120.500 -0.900 0.000 2.113 254 R HA -0.083 4.257 4.340 -0.000 0.000 0.244 254 R C 2.073 177.984 176.300 -0.648 0.000 1.142 254 R CA 1.506 56.973 56.100 -1.056 0.000 0.953 254 R CB -0.400 29.664 30.300 -0.393 0.000 0.860 254 R HN 0.232 nan 8.270 nan 0.000 0.438 255 N N 0.419 118.915 118.700 -0.339 0.000 2.585 255 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 255 N C 1.508 176.910 175.510 -0.181 0.000 1.102 255 N CA 1.034 53.963 53.050 -0.203 0.000 0.920 255 N CB 0.131 38.546 38.487 -0.120 0.000 0.963 255 N HN 0.335 nan 8.380 nan 0.000 0.447 256 I N -0.791 119.640 120.570 -0.231 0.000 3.132 256 I HA -0.064 4.106 4.170 -0.000 0.000 0.255 256 I C 1.485 177.565 176.117 -0.062 0.000 1.118 256 I CA 0.168 61.413 61.300 -0.093 0.000 1.463 256 I CB -0.136 37.871 38.000 0.012 0.000 1.356 256 I HN -0.079 nan 8.210 nan 0.000 0.463 257 F N 0.534 120.486 119.950 0.003 0.000 2.661 257 F HA 0.132 4.659 4.527 -0.000 0.000 0.298 257 F C 1.945 177.723 175.800 -0.037 0.000 1.137 257 F CA 0.458 58.442 58.000 -0.027 0.000 1.454 257 F CB -1.014 37.962 39.000 -0.040 0.000 1.103 257 F HN 0.009 nan 8.300 nan 0.000 0.577 258 Q N 0.545 120.287 119.800 -0.097 0.000 2.319 258 Q HA 0.114 4.454 4.340 -0.000 0.000 0.202 258 Q C 0.902 176.885 176.000 -0.028 0.000 0.896 258 Q CA 0.007 55.798 55.803 -0.021 0.000 0.942 258 Q CB 0.270 28.952 28.738 -0.094 0.000 1.083 258 Q HN 0.415 nan 8.270 nan 0.000 0.510 259 S N 0.213 115.895 115.700 -0.030 0.000 2.593 259 S HA -0.008 4.461 4.470 -0.000 0.000 0.269 259 S C 0.584 175.179 174.600 -0.009 0.000 1.334 259 S CA -0.513 57.691 58.200 0.006 0.000 1.015 259 S CB 0.788 64.012 63.200 0.039 0.000 0.912 259 S HN 0.104 nan 8.310 nan 0.000 0.541 260 D N 0.724 121.103 120.400 -0.035 0.000 2.317 260 D HA 0.024 4.663 4.640 -0.000 0.000 0.211 260 D C 0.072 176.039 176.300 -0.555 0.000 0.966 260 D CA 1.030 54.867 54.000 -0.271 0.000 0.876 260 D CB -0.053 40.553 40.800 -0.324 0.000 0.927 260 D HN 0.619 nan 8.370 nan 0.000 0.519 261 H N -0.478 118.655 119.070 0.105 0.000 2.380 261 H HA 0.156 4.712 4.556 -0.000 0.000 0.231 261 H C -1.710 173.689 175.328 0.119 0.000 1.415 261 H CA -1.222 54.873 56.048 0.077 0.000 1.433 261 H CB 1.593 31.354 29.762 -0.001 0.000 1.544 261 H HN 0.033 nan 8.280 nan 0.000 0.503 262 P HA -0.148 nan 4.420 nan 0.000 0.215 262 P C 1.697 179.036 177.300 0.065 0.000 1.153 262 P CA 0.663 63.815 63.100 0.086 0.000 0.853 262 P CB 0.519 32.250 31.700 0.053 0.000 0.788 263 V N 0.813 120.736 119.914 0.015 0.000 2.343 263 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 263 V C 2.849 178.892 176.094 -0.085 0.000 1.051 263 V CA 2.241 64.469 62.300 -0.119 0.000 1.036 263 V CB -1.740 29.966 31.823 -0.195 0.000 0.654 263 V HN 0.111 nan 8.190 nan 0.000 0.451 264 A N -0.501 122.335 122.820 0.028 0.000 1.902 264 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 264 A C 2.163 179.886 177.584 0.232 0.000 1.181 264 A CA 2.359 54.443 52.037 0.078 0.000 0.623 264 A CB -0.570 18.422 19.000 -0.014 0.000 0.818 264 A HN 0.460 nan 8.150 nan 0.000 0.443 265 M N -0.369 119.406 119.600 0.291 0.000 2.149 265 M HA -0.088 4.392 4.480 -0.000 0.000 0.261 265 M C 2.032 178.377 176.300 0.074 0.000 1.064 265 M CA 1.761 57.149 55.300 0.148 0.000 1.102 265 M CB -0.686 31.940 32.600 0.044 0.000 1.369 265 M HN 0.442 nan 8.290 nan 0.000 0.408 266 M N -0.771 118.866 119.600 0.063 0.000 2.132 266 M HA -0.213 4.267 4.480 -0.000 0.000 0.263 266 M C 1.995 178.336 176.300 0.068 0.000 1.065 266 M CA 1.620 56.956 55.300 0.060 0.000 1.122 266 M CB -0.464 32.179 32.600 0.071 0.000 1.365 266 M HN 0.174 nan 8.290 nan 0.000 0.411 267 K N 0.545 120.972 120.400 0.045 0.000 2.063 267 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 267 K C 2.126 178.786 176.600 0.099 0.000 1.048 267 K CA 1.521 57.849 56.287 0.068 0.000 0.928 267 K CB -0.340 32.177 32.500 0.028 0.000 0.713 267 K HN 0.297 nan 8.250 nan 0.000 0.442 268 A N 1.110 123.991 122.820 0.103 0.000 1.877 268 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 268 A C 2.414 180.049 177.584 0.085 0.000 1.186 268 A CA 1.488 53.589 52.037 0.107 0.000 0.620 268 A CB -0.763 18.310 19.000 0.121 0.000 0.822 268 A HN 0.069 nan 8.150 nan 0.000 0.443 269 V N 0.222 120.170 119.914 0.056 0.000 2.332 269 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 269 V C 2.683 178.793 176.094 0.027 0.000 1.055 269 V CA 2.278 64.595 62.300 0.028 0.000 1.038 269 V CB -0.955 30.874 31.823 0.011 0.000 0.651 269 V HN 0.614 nan 8.190 nan 0.000 0.450 270 Q N -0.402 119.440 119.800 0.070 0.000 2.096 270 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 270 Q C 2.474 178.525 176.000 0.085 0.000 0.982 270 Q CA 1.909 57.772 55.803 0.100 0.000 0.850 270 Q CB -0.419 28.423 28.738 0.175 0.000 0.901 270 Q HN 0.693 nan 8.270 nan 0.000 0.422 271 A N 0.443 123.360 122.820 0.161 0.000 1.877 271 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 271 A C 2.363 180.035 177.584 0.145 0.000 1.186 271 A CA 1.565 53.741 52.037 0.231 0.000 0.620 271 A CB -0.790 18.334 19.000 0.207 0.000 0.822 271 A HN 0.218 nan 8.150 nan 0.000 0.443 272 V N -0.519 119.455 119.914 0.101 0.000 2.287 272 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 272 V C 2.541 178.617 176.094 -0.029 0.000 1.053 272 V CA 2.099 64.451 62.300 0.087 0.000 1.027 272 V CB -0.798 31.078 31.823 0.089 0.000 0.646 272 V HN 0.373 nan 8.190 nan 0.000 0.447 273 V N -0.865 118.978 119.914 -0.117 0.000 2.346 273 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 273 V C 2.290 178.171 176.094 -0.355 0.000 1.037 273 V CA 1.827 63.962 62.300 -0.275 0.000 1.029 273 V CB -0.680 30.913 31.823 -0.383 0.000 0.663 273 V HN 0.600 nan 8.190 nan 0.000 0.454 274 H N -1.423 117.518 119.070 -0.215 0.000 2.516 274 H HA 0.163 4.719 4.556 -0.000 0.000 0.284 274 H C 1.375 176.514 175.328 -0.316 0.000 0.999 274 H CA 0.972 56.812 56.048 -0.346 0.000 1.303 274 H CB 0.281 29.692 29.762 -0.585 0.000 1.452 274 H HN 0.488 nan 8.280 nan 0.000 0.530 275 H N 0.437 119.589 119.070 0.137 0.000 2.528 275 H HA 0.145 4.701 4.556 -0.000 0.000 0.282 275 H C 0.346 175.722 175.328 0.081 0.000 1.097 275 H CA -0.354 55.754 56.048 0.100 0.000 1.121 275 H CB 0.317 30.137 29.762 0.096 0.000 1.590 275 H HN 0.181 nan 8.280 nan 0.000 0.553 276 N N 1.370 120.153 118.700 0.140 0.000 2.708 276 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 276 N C -0.035 175.595 175.510 0.200 0.000 1.123 276 N CA 0.724 53.850 53.050 0.127 0.000 0.739 276 N CB -0.513 38.040 38.487 0.109 0.000 1.113 276 N HN 0.454 nan 8.380 nan 0.000 0.561 277 E N 0.725 121.050 120.200 0.210 0.000 2.436 277 E HA 0.027 4.376 4.350 -0.000 0.000 0.262 277 E C 0.924 177.700 176.600 0.293 0.000 1.063 277 E CA 0.347 56.871 56.400 0.207 0.000 0.944 277 E CB 0.463 30.269 29.700 0.177 0.000 0.950 277 E HN 0.392 nan 8.360 nan 0.000 0.444 278 T N -1.282 113.379 114.554 0.178 0.000 2.868 278 T HA 0.378 4.728 4.350 -0.000 0.000 0.292 278 T C 1.329 176.007 174.700 -0.038 0.000 1.028 278 T CA -0.215 61.890 62.100 0.008 0.000 1.059 278 T CB 1.309 70.111 68.868 -0.111 0.000 0.991 278 T HN 0.388 nan 8.240 nan 0.000 0.531 279 A N 1.595 124.248 122.820 -0.277 0.000 1.917 279 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 279 A C 2.047 179.609 177.584 -0.037 0.000 1.182 279 A CA 1.992 53.954 52.037 -0.126 0.000 0.633 279 A CB -1.029 17.824 19.000 -0.245 0.000 0.819 279 A HN 0.925 nan 8.150 nan 0.000 0.448 280 D N -0.702 119.651 120.400 -0.079 0.000 2.077 280 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 280 D C 2.230 178.572 176.300 0.071 0.000 0.986 280 D CA 0.993 54.995 54.000 0.003 0.000 0.829 280 D CB -0.384 40.391 40.800 -0.042 0.000 0.983 280 D HN 0.242 nan 8.370 nan 0.000 0.453 281 R N 0.899 121.423 120.500 0.039 0.000 2.096 281 R HA -0.095 4.245 4.340 -0.000 0.000 0.240 281 R C 2.245 178.595 176.300 0.084 0.000 1.139 281 R CA 1.165 57.298 56.100 0.056 0.000 0.952 281 R CB -0.934 29.396 30.300 0.050 0.000 0.854 281 R HN 0.159 nan 8.270 nan 0.000 0.436 282 A N 0.484 123.367 122.820 0.104 0.000 1.892 282 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 282 A C 2.118 179.801 177.584 0.165 0.000 1.188 282 A CA 1.615 53.728 52.037 0.127 0.000 0.631 282 A CB -0.908 18.170 19.000 0.130 0.000 0.822 282 A HN 0.429 nan 8.150 nan 0.000 0.447 283 Y N 0.742 121.073 120.300 0.052 0.000 2.224 283 Y HA -0.166 4.384 4.550 -0.000 0.000 0.289 283 Y C 2.228 178.206 175.900 0.129 0.000 1.146 283 Y CA 2.082 60.238 58.100 0.093 0.000 1.182 283 Y CB -0.277 38.206 38.460 0.040 0.000 0.983 283 Y HN 0.516 nan 8.280 nan 0.000 0.524 284 E N -0.433 119.803 120.200 0.061 0.000 2.106 284 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 284 E C 2.214 178.772 176.600 -0.070 0.000 0.984 284 E CA 0.840 57.216 56.400 -0.040 0.000 0.806 284 E CB -0.279 29.428 29.700 0.011 0.000 0.750 284 E HN 0.344 nan 8.360 nan 0.000 0.458 285 L N 0.614 121.834 121.223 -0.006 0.000 2.042 285 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 285 L C 2.315 179.168 176.870 -0.028 0.000 1.076 285 L CA 1.836 56.674 54.840 -0.004 0.000 0.749 285 L CB -0.603 41.484 42.059 0.047 0.000 0.893 285 L HN 0.251 nan 8.230 nan 0.000 0.432 286 Y N 0.678 120.891 120.300 -0.145 0.000 2.097 286 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 286 Y C 2.519 178.253 175.900 -0.277 0.000 1.152 286 Y CA 1.889 59.873 58.100 -0.193 0.000 1.136 286 Y CB -0.569 37.765 38.460 -0.210 0.000 0.975 286 Y HN 0.126 nan 8.280 nan 0.000 0.498 287 L N 0.115 121.029 121.223 -0.515 0.000 2.131 287 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 287 L C 2.345 178.965 176.870 -0.416 0.000 1.092 287 L CA 1.545 56.040 54.840 -0.575 0.000 0.759 287 L CB -0.785 41.021 42.059 -0.421 0.000 0.903 287 L HN 0.373 nan 8.230 nan 0.000 0.435 288 S N -1.613 113.916 115.700 -0.285 0.000 2.660 288 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 288 S C 0.336 174.807 174.600 -0.216 0.000 0.966 288 S CA 0.132 58.209 58.200 -0.205 0.000 0.940 288 S CB -0.195 62.929 63.200 -0.127 0.000 0.773 288 S HN 0.405 nan 8.310 nan 0.000 0.535 289 E N 0.000 120.011 120.200 -0.315 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.221 56.400 -0.299 0.000 0.976 289 E CB 0.000 29.583 29.700 -0.195 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440