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 1bht_1_A DATA FIRST_RESID 35 DATA SEQUENCE RRNTIHEFKK SAKTTLIKID PALKIKTKKV NTADQcANRc TRNKGLPFTc DATA SEQUENCE KAFVFDKARK QcLWFPFNSM SSGVKKEFGH EFDLYENKDY IRNcIIGKGR DATA SEQUENCE SYKGTVSITK SGIKcQPWSS MIPHEHSFLP SSYRGKDLQE NYcRNPRGEE DATA SEQUENCE GGPWcFTSNP EVRYEVcDIP QcSEVE 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 35 R HA 0.000 nan 4.340 nan 0.000 0.208 35 R C 0.000 176.300 176.300 -0.000 0.000 0.893 35 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 35 R CB 0.000 30.290 30.300 -0.018 0.000 0.687 36 R N 0.430 120.937 120.500 0.012 0.000 2.500 36 R HA 0.493 4.833 4.340 -0.000 0.000 0.277 36 R C -0.796 175.523 176.300 0.032 0.000 1.026 36 R CA -0.739 55.378 56.100 0.028 0.000 1.058 36 R CB 0.711 31.034 30.300 0.039 0.000 1.078 36 R HN 0.027 nan 8.270 nan 0.000 0.509 37 N N 1.387 120.115 118.700 0.047 0.000 2.402 37 N HA 0.019 4.759 4.740 -0.000 0.000 0.252 37 N C 0.155 175.707 175.510 0.071 0.000 1.118 37 N CA 0.089 53.155 53.050 0.028 0.000 0.945 37 N CB 1.556 40.053 38.487 0.017 0.000 1.147 37 N HN 0.747 nan 8.380 nan 0.000 0.495 38 T N -1.089 113.507 114.554 0.071 0.000 3.129 38 T HA 0.062 4.412 4.350 -0.000 0.000 0.251 38 T C 1.748 176.609 174.700 0.269 0.000 1.117 38 T CA -0.074 62.130 62.100 0.173 0.000 1.034 38 T CB -0.226 68.771 68.868 0.216 0.000 0.968 38 T HN 0.477 nan 8.240 nan 0.000 0.526 39 I N 1.348 121.944 120.570 0.045 0.000 2.315 39 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 39 I C 2.101 178.293 176.117 0.125 0.000 1.125 39 I CA 1.397 62.687 61.300 -0.017 0.000 1.392 39 I CB -0.141 37.681 38.000 -0.297 0.000 1.065 39 I HN 0.348 nan 8.210 nan 0.000 0.424 40 H N 0.445 119.679 119.070 0.274 0.000 2.546 40 H HA -0.008 4.548 4.556 -0.000 0.000 0.277 40 H C 1.204 176.663 175.328 0.218 0.000 1.004 40 H CA 0.779 56.968 56.048 0.234 0.000 1.231 40 H CB -0.110 29.741 29.762 0.149 0.000 1.382 40 H HN 0.560 nan 8.280 nan 0.000 0.580 41 E N 0.040 120.415 120.200 0.292 0.000 2.437 41 E HA 0.098 4.448 4.350 -0.000 0.000 0.189 41 E C -0.627 175.896 176.600 -0.129 0.000 1.054 41 E CA -0.132 56.303 56.400 0.059 0.000 0.874 41 E CB 0.272 29.941 29.700 -0.052 0.000 1.011 41 E HN 0.144 nan 8.360 nan 0.000 0.474 42 F N 1.025 121.081 119.950 0.176 0.000 2.522 42 F HA 0.299 4.826 4.527 -0.000 0.000 0.324 42 F C 0.349 176.249 175.800 0.166 0.000 1.077 42 F CA -1.170 56.944 58.000 0.191 0.000 0.944 42 F CB 1.369 40.541 39.000 0.288 0.000 1.175 42 F HN -0.331 nan 8.300 nan 0.000 0.468 43 K N 3.638 124.189 120.400 0.251 0.000 2.276 43 K HA 0.225 4.544 4.320 -0.000 0.000 0.285 43 K C -0.567 176.095 176.600 0.103 0.000 1.062 43 K CA -0.520 55.853 56.287 0.143 0.000 0.918 43 K CB 0.704 33.212 32.500 0.013 0.000 1.055 43 K HN 0.681 nan 8.250 nan 0.000 0.477 44 K N 2.655 123.086 120.400 0.053 0.000 2.183 44 K HA 0.185 4.505 4.320 -0.000 0.000 0.274 44 K C -1.208 175.311 176.600 -0.135 0.000 1.009 44 K CA -0.480 55.674 56.287 -0.222 0.000 0.888 44 K CB 1.206 33.517 32.500 -0.316 0.000 1.078 44 K HN 0.483 nan 8.250 nan 0.000 0.459 45 S N 2.343 117.920 115.700 -0.205 0.000 2.640 45 S HA 0.410 4.880 4.470 -0.000 0.000 0.320 45 S C -0.685 173.835 174.600 -0.134 0.000 1.097 45 S CA -0.828 57.312 58.200 -0.098 0.000 1.092 45 S CB 1.533 64.697 63.200 -0.060 0.000 0.988 45 S HN 0.753 nan 8.310 nan 0.000 0.470 46 A N 2.929 125.702 122.820 -0.079 0.000 2.351 46 A HA 0.547 4.867 4.320 -0.000 0.000 0.257 46 A C 0.631 178.177 177.584 -0.063 0.000 1.087 46 A CA -0.348 51.650 52.037 -0.065 0.000 0.798 46 A CB -0.139 18.854 19.000 -0.011 0.000 1.033 46 A HN 0.903 nan 8.150 nan 0.000 0.488 47 K N -0.389 119.950 120.400 -0.102 0.000 3.071 47 K HA -0.143 4.177 4.320 -0.000 0.000 0.265 47 K C -0.528 175.884 176.600 -0.313 0.000 1.060 47 K CA 1.302 57.420 56.287 -0.281 0.000 0.767 47 K CB -2.153 30.101 32.500 -0.410 0.000 1.241 47 K HN 0.791 nan 8.250 nan 0.000 0.486 48 T N -0.500 113.978 114.554 -0.126 0.000 2.912 48 T HA 0.442 4.792 4.350 -0.000 0.000 0.299 48 T C -0.509 174.137 174.700 -0.089 0.000 1.052 48 T CA -0.590 61.452 62.100 -0.096 0.000 0.996 48 T CB 2.534 71.367 68.868 -0.058 0.000 1.070 48 T HN 0.156 nan 8.240 nan 0.000 0.465 49 T N 1.743 116.193 114.554 -0.173 0.000 2.865 49 T HA 0.783 5.133 4.350 -0.000 0.000 0.294 49 T C -1.603 172.988 174.700 -0.182 0.000 1.119 49 T CA -0.712 61.218 62.100 -0.283 0.000 1.007 49 T CB 0.865 69.219 68.868 -0.858 0.000 1.225 49 T HN 0.430 nan 8.240 nan 0.000 0.515 50 L N 3.527 124.664 121.223 -0.143 0.000 2.346 50 L HA 0.669 5.008 4.340 -0.000 0.000 0.276 50 L C -0.320 176.422 176.870 -0.214 0.000 1.006 50 L CA -1.150 53.585 54.840 -0.175 0.000 0.817 50 L CB 1.742 43.673 42.059 -0.213 0.000 1.272 50 L HN 0.610 nan 8.230 nan 0.000 0.421 51 I N 0.569 121.010 120.570 -0.214 0.000 2.406 51 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 51 I C -0.430 175.520 176.117 -0.277 0.000 0.999 51 I CA -0.888 60.295 61.300 -0.195 0.000 1.124 51 I CB 1.676 39.593 38.000 -0.140 0.000 1.289 51 I HN 0.617 nan 8.210 nan 0.000 0.441 52 K N 5.815 126.032 120.400 -0.305 0.000 2.316 52 K HA 0.343 4.663 4.320 -0.000 0.000 0.289 52 K C 0.091 176.539 176.600 -0.255 0.000 1.070 52 K CA -0.671 55.366 56.287 -0.417 0.000 0.928 52 K CB 1.535 33.765 32.500 -0.449 0.000 1.039 52 K HN 0.554 nan 8.250 nan 0.000 0.480 53 I N 0.899 121.319 120.570 -0.250 0.000 2.716 53 I HA -0.082 4.087 4.170 -0.000 0.000 0.259 53 I C 0.495 176.526 176.117 -0.142 0.000 1.172 53 I CA 0.729 61.930 61.300 -0.165 0.000 1.478 53 I CB -0.955 36.955 38.000 -0.150 0.000 1.104 53 I HN 0.814 nan 8.210 nan 0.000 0.439 54 D N 3.587 123.881 120.400 -0.177 0.000 2.347 54 D HA 0.109 4.749 4.640 -0.000 0.000 0.235 54 D C -1.499 174.734 176.300 -0.112 0.000 1.149 54 D CA -2.232 51.688 54.000 -0.133 0.000 0.850 54 D CB 1.720 42.427 40.800 -0.153 0.000 1.061 54 D HN 0.038 nan 8.370 nan 0.000 0.487 55 P HA -0.108 nan 4.420 nan 0.000 0.226 55 P C 0.751 178.039 177.300 -0.020 0.000 1.146 55 P CA 0.508 63.584 63.100 -0.040 0.000 0.773 55 P CB 0.293 31.978 31.700 -0.026 0.000 0.772 56 A N -0.480 122.325 122.820 -0.026 0.000 2.178 56 A HA 0.133 4.453 4.320 -0.000 0.000 0.211 56 A C 1.316 178.908 177.584 0.013 0.000 1.157 56 A CA -0.104 51.933 52.037 -0.001 0.000 0.780 56 A CB -0.765 18.233 19.000 -0.004 0.000 0.828 56 A HN 0.148 nan 8.150 nan 0.000 0.476 57 L N 1.312 122.528 121.223 -0.012 0.000 2.462 57 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 57 L C 0.106 177.049 176.870 0.121 0.000 1.166 57 L CA -0.100 54.762 54.840 0.038 0.000 0.880 57 L CB 0.454 42.465 42.059 -0.080 0.000 1.142 57 L HN 0.229 nan 8.230 nan 0.000 0.473 58 K N 4.322 124.784 120.400 0.104 0.000 2.258 58 K HA 0.612 4.932 4.320 -0.000 0.000 0.264 58 K C -0.550 176.086 176.600 0.060 0.000 1.007 58 K CA -0.149 56.203 56.287 0.109 0.000 0.941 58 K CB 1.114 33.709 32.500 0.158 0.000 0.966 58 K HN 0.434 nan 8.250 nan 0.000 0.480 59 I N 0.911 121.616 120.570 0.225 0.000 2.913 59 I HA 0.308 4.478 4.170 -0.000 0.000 0.302 59 I C -1.097 175.279 176.117 0.432 0.000 1.246 59 I CA -0.945 60.537 61.300 0.304 0.000 1.010 59 I CB 2.602 40.811 38.000 0.348 0.000 1.259 59 I HN 0.487 nan 8.210 nan 0.000 0.434 60 K N 2.416 123.112 120.400 0.493 0.000 2.513 60 K HA 0.659 4.979 4.320 -0.000 0.000 0.251 60 K C -1.077 175.777 176.600 0.422 0.000 0.939 60 K CA -0.361 56.198 56.287 0.452 0.000 0.793 60 K CB 2.309 35.072 32.500 0.439 0.000 1.241 60 K HN 0.792 nan 8.250 nan 0.000 0.431 61 T N -0.028 114.689 114.554 0.272 0.000 2.907 61 T HA 0.654 5.004 4.350 -0.000 0.000 0.290 61 T C -1.068 173.717 174.700 0.141 0.000 1.066 61 T CA -0.811 61.339 62.100 0.083 0.000 1.012 61 T CB 1.866 70.749 68.868 0.025 0.000 1.184 61 T HN 0.581 nan 8.240 nan 0.000 0.522 62 K N 0.267 120.656 120.400 -0.017 0.000 2.610 62 K HA 0.290 4.610 4.320 -0.000 0.000 0.267 62 K C -1.558 175.033 176.600 -0.015 0.000 0.943 62 K CA -0.856 55.468 56.287 0.063 0.000 0.862 62 K CB 1.323 33.975 32.500 0.253 0.000 1.376 62 K HN 0.464 nan 8.250 nan 0.000 0.412 63 K N 2.837 123.249 120.400 0.019 0.000 2.312 63 K HA 0.234 4.554 4.320 -0.000 0.000 0.287 63 K C 0.288 176.911 176.600 0.038 0.000 1.062 63 K CA -0.262 56.034 56.287 0.015 0.000 0.934 63 K CB 0.760 33.269 32.500 0.015 0.000 1.027 63 K HN 0.497 nan 8.250 nan 0.000 0.478 64 V N -0.110 119.839 119.914 0.060 0.000 3.221 64 V HA 0.436 4.556 4.120 -0.000 0.000 0.305 64 V C 0.651 176.798 176.094 0.087 0.000 1.263 64 V CA -0.695 61.641 62.300 0.058 0.000 1.048 64 V CB 1.373 33.212 31.823 0.027 0.000 1.203 64 V HN 0.673 nan 8.190 nan 0.000 0.476 65 N N -0.340 118.386 118.700 0.044 0.000 2.545 65 N HA 0.216 4.956 4.740 -0.000 0.000 0.190 65 N C 0.176 175.708 175.510 0.037 0.000 1.043 65 N CA 0.755 53.838 53.050 0.054 0.000 0.879 65 N CB 0.540 39.032 38.487 0.009 0.000 1.210 65 N HN 0.971 nan 8.380 nan 0.000 0.437 66 T N -2.845 111.619 114.554 -0.150 0.000 2.916 66 T HA 0.641 4.991 4.350 -0.000 0.000 0.292 66 T C 0.649 174.855 174.700 -0.823 0.000 1.055 66 T CA -0.807 61.045 62.100 -0.414 0.000 1.009 66 T CB 1.998 70.712 68.868 -0.257 0.000 1.118 66 T HN 0.006 nan 8.240 nan 0.000 0.497 67 A N 0.434 122.500 122.820 -1.257 0.000 2.121 67 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 67 A C 1.760 178.939 177.584 -0.676 0.000 1.154 67 A CA 1.175 52.535 52.037 -1.128 0.000 0.679 67 A CB -0.852 17.629 19.000 -0.864 0.000 0.795 67 A HN 0.916 nan 8.150 nan 0.000 0.458 68 D N -0.168 119.939 120.400 -0.488 0.000 2.178 68 D HA -0.155 4.485 4.640 -0.000 0.000 0.202 68 D C 1.902 178.009 176.300 -0.322 0.000 0.974 68 D CA 1.237 55.028 54.000 -0.348 0.000 0.841 68 D CB -0.170 40.495 40.800 -0.225 0.000 0.953 68 D HN 0.651 nan 8.370 nan 0.000 0.478 69 Q N 0.156 119.769 119.800 -0.313 0.000 2.119 69 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 69 Q C 2.549 178.415 176.000 -0.223 0.000 0.972 69 Q CA 0.949 56.627 55.803 -0.209 0.000 0.847 69 Q CB -0.070 28.581 28.738 -0.145 0.000 0.903 69 Q HN 0.325 nan 8.270 nan 0.000 0.433 70 c N 0.503 118.834 118.600 -0.449 0.000 2.446 70 c HA -0.064 4.506 4.570 -0.000 0.000 0.277 70 c C 2.881 176.459 174.090 -0.853 0.000 1.275 70 c CA 0.664 56.608 56.329 -0.642 0.000 1.727 70 c CB -1.182 40.556 42.510 -1.288 0.000 2.010 70 c HN 0.610 nan 8.230 nan 0.000 0.486 71 A N 1.768 123.969 122.820 -1.033 0.000 1.858 71 A HA -0.221 4.098 4.320 -0.000 0.000 0.216 71 A C 1.855 179.321 177.584 -0.197 0.000 1.190 71 A CA 2.157 53.763 52.037 -0.719 0.000 0.617 71 A CB -1.008 17.689 19.000 -0.505 0.000 0.827 71 A HN 0.767 nan 8.150 nan 0.000 0.443 72 N N -0.989 117.619 118.700 -0.153 0.000 2.104 72 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 72 N C 2.000 177.473 175.510 -0.062 0.000 1.024 72 N CA 1.444 54.461 53.050 -0.055 0.000 0.853 72 N CB -0.190 38.257 38.487 -0.068 0.000 1.008 72 N HN 0.541 nan 8.380 nan 0.000 0.424 73 R N 0.624 121.058 120.500 -0.109 0.000 2.092 73 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 73 R C 2.367 178.531 176.300 -0.227 0.000 1.119 73 R CA 1.046 57.030 56.100 -0.193 0.000 0.970 73 R CB -0.549 29.594 30.300 -0.262 0.000 0.864 73 R HN 0.335 nan 8.270 nan 0.000 0.440 74 c N -0.004 118.538 118.600 -0.096 0.000 2.446 74 c HA -0.022 4.548 4.570 -0.000 0.000 0.277 74 c C 2.424 176.626 174.090 0.187 0.000 1.275 74 c CA 1.546 57.916 56.329 0.069 0.000 1.727 74 c CB -0.853 41.864 42.510 0.346 0.000 2.010 74 c HN 0.597 nan 8.230 nan 0.000 0.486 75 T N 0.588 115.289 114.554 0.245 0.000 2.777 75 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 75 T C 1.880 176.624 174.700 0.073 0.000 1.040 75 T CA 1.407 63.623 62.100 0.194 0.000 1.141 75 T CB -0.295 68.692 68.868 0.198 0.000 0.868 75 T HN 0.614 nan 8.240 nan 0.000 0.444 76 R N 0.973 121.483 120.500 0.017 0.000 2.189 76 R HA 0.128 4.468 4.340 -0.000 0.000 0.218 76 R C 0.983 177.249 176.300 -0.056 0.000 1.074 76 R CA 0.602 56.687 56.100 -0.025 0.000 0.991 76 R CB -0.284 29.985 30.300 -0.052 0.000 0.883 76 R HN 0.377 nan 8.270 nan 0.000 0.457 77 N N 0.396 119.044 118.700 -0.087 0.000 2.747 77 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 77 N C -0.958 174.429 175.510 -0.205 0.000 1.107 77 N CA 0.451 53.417 53.050 -0.141 0.000 0.707 77 N CB -0.497 37.948 38.487 -0.070 0.000 1.054 77 N HN 0.140 nan 8.380 nan 0.000 0.555 78 K N 0.238 120.501 120.400 -0.228 0.000 2.349 78 K HA 0.337 4.657 4.320 -0.000 0.000 0.289 78 K C 1.043 177.459 176.600 -0.307 0.000 1.064 78 K CA 0.693 56.845 56.287 -0.224 0.000 0.947 78 K CB 0.136 32.531 32.500 -0.175 0.000 1.007 78 K HN 0.388 nan 8.250 nan 0.000 0.478 79 G N 3.791 112.433 108.800 -0.264 0.000 2.198 79 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.260 79 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.260 79 G C -0.292 174.375 174.900 -0.387 0.000 1.025 79 G CA 0.058 44.990 45.100 -0.281 0.000 0.769 79 G HN 0.519 nan 8.290 nan 0.000 0.507 80 L N 0.208 121.153 121.223 -0.463 0.000 2.356 80 L HA 0.448 4.788 4.340 -0.000 0.000 0.277 80 L C -1.380 175.092 176.870 -0.664 0.000 0.996 80 L CA -2.223 52.200 54.840 -0.695 0.000 0.822 80 L CB 2.335 43.905 42.059 -0.816 0.000 1.256 80 L HN -0.065 nan 8.230 nan 0.000 0.413 81 P HA 0.108 nan 4.420 nan 0.000 0.249 81 P C -0.971 176.162 177.300 -0.278 0.000 1.593 81 P CA 0.235 63.093 63.100 -0.405 0.000 0.896 81 P CB -0.373 31.200 31.700 -0.211 0.000 1.581 82 F N -4.675 115.256 119.950 -0.031 0.000 2.858 82 F HA 0.412 4.939 4.527 -0.000 0.000 0.319 82 F C -0.755 175.021 175.800 -0.040 0.000 1.166 82 F CA -1.494 56.494 58.000 -0.019 0.000 0.899 82 F CB -0.226 38.776 39.000 0.004 0.000 1.332 82 F HN -0.497 nan 8.300 nan 0.000 0.461 83 T N 1.360 116.087 114.554 0.288 0.000 2.752 83 T HA 0.219 4.569 4.350 -0.000 0.000 0.295 83 T C -0.325 174.491 174.700 0.193 0.000 0.923 83 T CA -0.112 62.073 62.100 0.141 0.000 1.112 83 T CB 0.242 69.118 68.868 0.013 0.000 0.884 83 T HN 0.847 nan 8.240 nan 0.000 0.525 84 c N 5.726 124.441 118.600 0.192 0.000 2.520 84 c HA 0.235 4.804 4.570 -0.000 0.000 0.369 84 c C 1.459 175.625 174.090 0.126 0.000 1.244 84 c CA -0.326 56.151 56.329 0.248 0.000 1.677 84 c CB -1.479 41.172 42.510 0.235 0.000 2.324 84 c HN 0.938 nan 8.230 nan 0.000 0.557 85 K N 3.537 123.942 120.400 0.008 0.000 2.354 85 K HA 0.423 4.743 4.320 -0.000 0.000 0.194 85 K C 0.397 177.118 176.600 0.203 0.000 1.038 85 K CA 0.410 56.650 56.287 -0.078 0.000 1.052 85 K CB 0.476 32.775 32.500 -0.335 0.000 0.861 85 K HN 0.745 nan 8.250 nan 0.000 0.535 86 A N 1.023 124.010 122.820 0.278 0.000 2.567 86 A HA 0.604 4.924 4.320 -0.000 0.000 0.291 86 A C -1.903 175.846 177.584 0.274 0.000 1.048 86 A CA -0.936 51.298 52.037 0.328 0.000 0.661 86 A CB 0.743 19.912 19.000 0.282 0.000 1.288 86 A HN 0.167 nan 8.150 nan 0.000 0.424 87 F N -1.159 118.828 119.950 0.062 0.000 2.678 87 F HA 0.781 5.308 4.527 -0.000 0.000 0.308 87 F C -1.620 174.104 175.800 -0.127 0.000 1.118 87 F CA -1.112 56.708 58.000 -0.301 0.000 0.959 87 F CB 1.110 39.934 39.000 -0.293 0.000 1.305 87 F HN 0.469 nan 8.300 nan 0.000 0.443 88 V N 3.208 123.009 119.914 -0.188 0.000 2.513 88 V HA 0.451 4.571 4.120 -0.000 0.000 0.299 88 V C -1.241 174.990 176.094 0.228 0.000 1.035 88 V CA -0.630 61.688 62.300 0.030 0.000 0.889 88 V CB 1.691 33.553 31.823 0.065 0.000 0.988 88 V HN 0.722 nan 8.190 nan 0.000 0.440 89 F N 4.391 124.455 119.950 0.191 0.000 2.411 89 F HA 0.488 5.014 4.527 -0.000 0.000 0.352 89 F C 0.025 175.922 175.800 0.161 0.000 1.123 89 F CA -1.224 56.869 58.000 0.156 0.000 1.044 89 F CB 1.110 40.233 39.000 0.206 0.000 1.135 89 F HN 0.525 nan 8.300 nan 0.000 0.461 90 D N 5.852 125.970 120.400 -0.471 0.000 2.365 90 D HA 0.125 4.765 4.640 -0.000 0.000 0.237 90 D C 0.632 176.360 176.300 -0.954 0.000 1.190 90 D CA 0.105 53.834 54.000 -0.451 0.000 0.867 90 D CB 1.040 41.719 40.800 -0.201 0.000 1.050 90 D HN 0.687 nan 8.370 nan 0.000 0.491 91 K N 2.291 122.259 120.400 -0.721 0.000 2.288 91 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 91 K C 1.679 178.075 176.600 -0.340 0.000 1.048 91 K CA 0.750 56.716 56.287 -0.534 0.000 0.956 91 K CB 0.278 32.673 32.500 -0.175 0.000 0.746 91 K HN 0.413 nan 8.250 nan 0.000 0.461 92 A N 1.303 123.915 122.820 -0.348 0.000 1.929 92 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 92 A C 1.800 179.267 177.584 -0.196 0.000 1.176 92 A CA 1.028 52.922 52.037 -0.239 0.000 0.628 92 A CB -0.057 18.791 19.000 -0.254 0.000 0.816 92 A HN 0.171 nan 8.150 nan 0.000 0.444 93 R N -1.456 118.903 120.500 -0.235 0.000 2.365 93 R HA 0.218 4.558 4.340 -0.000 0.000 0.223 93 R C -0.375 175.829 176.300 -0.159 0.000 0.899 93 R CA -0.003 56.002 56.100 -0.159 0.000 1.059 93 R CB 0.188 30.414 30.300 -0.123 0.000 1.086 93 R HN 0.304 nan 8.270 nan 0.000 0.522 94 K N 2.033 122.264 120.400 -0.283 0.000 3.619 94 K HA -0.226 4.094 4.320 -0.000 0.000 0.275 94 K C -0.829 175.729 176.600 -0.069 0.000 0.993 94 K CA 0.602 56.785 56.287 -0.175 0.000 0.787 94 K CB -0.925 31.608 32.500 0.055 0.000 1.431 94 K HN 0.324 nan 8.250 nan 0.000 0.451 95 Q N 0.841 120.510 119.800 -0.218 0.000 2.331 95 Q HA 0.384 4.724 4.340 -0.000 0.000 0.272 95 Q C -1.055 174.868 176.000 -0.129 0.000 1.062 95 Q CA -0.913 54.819 55.803 -0.117 0.000 0.806 95 Q CB 1.734 30.401 28.738 -0.118 0.000 1.312 95 Q HN 0.424 nan 8.270 nan 0.000 0.431 96 c N 3.349 121.784 118.600 -0.275 0.000 2.365 96 c HA 0.619 5.189 4.570 -0.000 0.000 0.351 96 c C -0.707 172.937 174.090 -0.744 0.000 1.240 96 c CA -0.677 55.285 56.329 -0.612 0.000 2.062 96 c CB -0.090 41.537 42.510 -1.470 0.000 2.387 96 c HN 0.672 nan 8.230 nan 0.000 0.537 97 L N 3.485 124.320 121.223 -0.647 0.000 2.353 97 L HA 0.397 4.737 4.340 -0.000 0.000 0.270 97 L C -0.348 175.985 176.870 -0.895 0.000 1.003 97 L CA -0.011 54.489 54.840 -0.568 0.000 0.862 97 L CB 0.310 42.159 42.059 -0.350 0.000 1.221 97 L HN 0.665 nan 8.230 nan 0.000 0.430 98 W N 3.191 124.268 121.300 -0.373 0.000 2.376 98 W HA 0.506 5.165 4.660 -0.000 0.000 0.322 98 W C -0.672 175.624 176.519 -0.371 0.000 1.160 98 W CA -0.397 56.774 57.345 -0.291 0.000 1.218 98 W CB 1.347 30.838 29.460 0.052 0.000 1.205 98 W HN 0.207 nan 8.180 nan 0.000 0.559 99 F N 1.973 121.913 119.950 -0.017 0.000 2.576 99 F HA 0.327 4.854 4.527 -0.000 0.000 0.313 99 F C -1.653 173.683 175.800 -0.773 0.000 1.078 99 F CA -3.083 54.461 58.000 -0.759 0.000 0.921 99 F CB 1.337 39.527 39.000 -1.351 0.000 1.232 99 F HN 0.017 nan 8.300 nan 0.000 0.459 100 P HA 0.161 nan 4.420 nan 0.000 0.254 100 P C -1.011 176.161 177.300 -0.214 0.000 1.494 100 P CA 0.315 63.129 63.100 -0.477 0.000 0.961 100 P CB -0.150 31.204 31.700 -0.577 0.000 1.493 101 F N -1.221 118.673 119.950 -0.093 0.000 2.715 101 F HA 0.693 5.220 4.527 -0.000 0.000 0.318 101 F C -0.606 175.171 175.800 -0.038 0.000 1.141 101 F CA -1.387 56.551 58.000 -0.102 0.000 0.950 101 F CB 0.364 39.262 39.000 -0.171 0.000 1.374 101 F HN -0.246 nan 8.300 nan 0.000 0.477 102 N N -1.457 117.393 118.700 0.251 0.000 3.343 102 N HA 0.334 5.074 4.740 -0.000 0.000 0.330 102 N C 0.231 175.824 175.510 0.137 0.000 1.560 102 N CA -0.257 52.901 53.050 0.180 0.000 0.752 102 N CB 0.408 38.975 38.487 0.134 0.000 1.863 102 N HN 0.656 nan 8.380 nan 0.000 0.636 103 S N -0.989 114.755 115.700 0.073 0.000 2.442 103 S HA -0.128 4.342 4.470 -0.000 0.000 0.236 103 S C 1.288 175.886 174.600 -0.004 0.000 1.007 103 S CA 1.032 59.241 58.200 0.016 0.000 0.965 103 S CB -0.659 62.542 63.200 0.001 0.000 0.773 103 S HN 0.519 nan 8.310 nan 0.000 0.504 104 M N 1.898 121.507 119.600 0.014 0.000 2.561 104 M HA 0.276 4.756 4.480 -0.000 0.000 0.238 104 M C 0.448 176.749 176.300 0.001 0.000 1.131 104 M CA 0.069 55.371 55.300 0.003 0.000 1.046 104 M CB -0.023 32.584 32.600 0.011 0.000 1.532 104 M HN 0.040 nan 8.290 nan 0.000 0.497 105 S N 0.717 116.420 115.700 0.005 0.000 2.585 105 S HA 0.311 4.781 4.470 -0.000 0.000 0.273 105 S C 0.496 175.047 174.600 -0.081 0.000 1.339 105 S CA -0.852 57.339 58.200 -0.015 0.000 1.028 105 S CB 0.618 63.830 63.200 0.020 0.000 0.906 105 S HN 0.478 nan 8.310 nan 0.000 0.528 106 S N 0.811 116.463 115.700 -0.082 0.000 2.586 106 S HA 0.630 5.100 4.470 -0.000 0.000 0.274 106 S C 1.013 175.513 174.600 -0.167 0.000 1.281 106 S CA -0.191 57.947 58.200 -0.103 0.000 1.035 106 S CB 0.858 64.017 63.200 -0.068 0.000 0.962 106 S HN 1.584 nan 8.310 nan 0.000 0.512 107 G N -0.002 108.692 108.800 -0.178 0.000 2.132 107 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.228 107 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.228 107 G C -0.239 174.449 174.900 -0.354 0.000 1.000 107 G CA 0.001 44.965 45.100 -0.227 0.000 0.693 107 G HN 1.130 nan 8.290 nan 0.000 0.515 108 V N -0.424 119.288 119.914 -0.336 0.000 2.971 108 V HA 0.755 4.874 4.120 -0.000 0.000 0.309 108 V C -0.192 175.753 176.094 -0.248 0.000 1.130 108 V CA -0.953 61.095 62.300 -0.421 0.000 0.964 108 V CB 2.288 33.790 31.823 -0.535 0.000 1.029 108 V HN 0.300 nan 8.190 nan 0.000 0.427 109 K N 2.239 122.507 120.400 -0.221 0.000 2.464 109 K HA 0.541 4.861 4.320 -0.000 0.000 0.253 109 K C -1.077 175.450 176.600 -0.121 0.000 0.933 109 K CA -0.946 55.256 56.287 -0.141 0.000 0.801 109 K CB 2.951 35.383 32.500 -0.114 0.000 1.271 109 K HN 0.509 nan 8.250 nan 0.000 0.430 110 K N 1.652 122.003 120.400 -0.081 0.000 2.237 110 K HA 0.144 4.464 4.320 -0.000 0.000 0.270 110 K C -0.664 175.909 176.600 -0.044 0.000 1.015 110 K CA 0.139 56.390 56.287 -0.060 0.000 0.949 110 K CB 0.922 33.403 32.500 -0.031 0.000 0.976 110 K HN 0.496 nan 8.250 nan 0.000 0.472 111 E N 2.130 122.303 120.200 -0.045 0.000 2.343 111 E HA 0.167 4.517 4.350 -0.000 0.000 0.278 111 E C -1.603 175.012 176.600 0.025 0.000 0.910 111 E CA -0.744 55.653 56.400 -0.005 0.000 0.757 111 E CB 0.981 30.658 29.700 -0.039 0.000 1.218 111 E HN 0.350 nan 8.360 nan 0.000 0.435 112 F N 2.349 122.283 119.950 -0.026 0.000 2.459 112 F HA 0.612 5.139 4.527 -0.000 0.000 0.346 112 F C 0.251 176.067 175.800 0.027 0.000 1.128 112 F CA 0.826 58.811 58.000 -0.025 0.000 1.268 112 F CB 1.165 40.130 39.000 -0.059 0.000 1.161 112 F HN 0.396 nan 8.300 nan 0.000 0.583 113 G N 4.584 112.808 108.800 -0.960 0.000 2.682 113 G HA2 0.131 4.091 3.960 -0.000 0.000 0.300 113 G HA3 0.131 4.091 3.960 -0.000 0.000 0.300 113 G C -0.263 174.252 174.900 -0.642 0.000 1.396 113 G CA -0.626 44.218 45.100 -0.425 0.000 1.104 113 G HN 0.754 nan 8.290 nan 0.000 0.587 114 H N 1.426 120.259 119.070 -0.396 0.000 2.387 114 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 114 H C 2.278 177.452 175.328 -0.257 0.000 1.099 114 H CA 1.833 57.728 56.048 -0.256 0.000 1.315 114 H CB 0.416 30.129 29.762 -0.082 0.000 1.380 114 H HN 0.729 nan 8.280 nan 0.000 0.513 115 E N 0.521 120.544 120.200 -0.295 0.000 2.489 115 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 115 E C -0.426 175.862 176.600 -0.519 0.000 1.057 115 E CA 0.025 56.152 56.400 -0.455 0.000 0.866 115 E CB -0.179 29.153 29.700 -0.613 0.000 0.916 115 E HN 0.137 nan 8.360 nan 0.000 0.500 116 F N 1.301 121.169 119.950 -0.137 0.000 2.492 116 F HA 0.461 4.988 4.527 -0.000 0.000 0.327 116 F C 0.126 175.869 175.800 -0.095 0.000 1.079 116 F CA -1.109 56.822 58.000 -0.115 0.000 0.967 116 F CB 1.441 40.369 39.000 -0.120 0.000 1.169 116 F HN -0.267 nan 8.300 nan 0.000 0.472 117 D N 2.150 122.660 120.400 0.184 0.000 2.780 117 D HA 0.397 5.037 4.640 -0.000 0.000 0.242 117 D C -1.394 174.870 176.300 -0.059 0.000 1.135 117 D CA -0.389 53.622 54.000 0.018 0.000 0.859 117 D CB 2.772 43.608 40.800 0.060 0.000 1.530 117 D HN 0.343 nan 8.370 nan 0.000 0.493 118 L N 2.746 123.826 121.223 -0.239 0.000 2.307 118 L HA 0.480 4.820 4.340 -0.000 0.000 0.284 118 L C -1.747 174.822 176.870 -0.501 0.000 1.023 118 L CA -0.367 54.336 54.840 -0.229 0.000 0.810 118 L CB 0.745 42.746 42.059 -0.097 0.000 1.231 118 L HN 0.233 nan 8.230 nan 0.000 0.423 119 Y N 3.122 123.157 120.300 -0.441 0.000 2.326 119 Y HA 0.502 5.052 4.550 -0.000 0.000 0.331 119 Y C -0.284 175.568 175.900 -0.080 0.000 0.962 119 Y CA -0.589 57.271 58.100 -0.400 0.000 1.167 119 Y CB 1.534 39.352 38.460 -1.071 0.000 1.148 119 Y HN 0.563 nan 8.280 nan 0.000 0.463 120 E N 2.188 122.553 120.200 0.276 0.000 2.151 120 E HA 0.156 4.506 4.350 -0.000 0.000 0.275 120 E C -0.706 176.102 176.600 0.347 0.000 0.936 120 E CA -1.025 55.554 56.400 0.299 0.000 0.777 120 E CB 1.135 30.921 29.700 0.144 0.000 1.108 120 E HN 0.417 nan 8.360 nan 0.000 0.401 121 N N 2.738 121.636 118.700 0.331 0.000 2.440 121 N HA -0.061 4.679 4.740 -0.000 0.000 0.265 121 N C 0.368 175.888 175.510 0.017 0.000 1.239 121 N CA 0.494 53.532 53.050 -0.020 0.000 0.909 121 N CB 0.691 39.306 38.487 0.214 0.000 1.066 121 N HN 0.432 nan 8.380 nan 0.000 0.474 122 K N 1.912 122.235 120.400 -0.129 0.000 2.360 122 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 122 K C 0.389 176.911 176.600 -0.130 0.000 1.046 122 K CA 0.895 57.123 56.287 -0.098 0.000 0.945 122 K CB 0.287 32.722 32.500 -0.108 0.000 0.750 122 K HN 0.534 nan 8.250 nan 0.000 0.464 123 D N -0.439 119.832 120.400 -0.215 0.000 2.348 123 D HA -0.096 4.544 4.640 -0.000 0.000 0.216 123 D C 0.615 176.522 176.300 -0.655 0.000 0.970 123 D CA 1.065 54.798 54.000 -0.445 0.000 0.889 123 D CB 0.163 40.602 40.800 -0.601 0.000 0.912 123 D HN 0.327 nan 8.370 nan 0.000 0.524 124 Y N -0.342 119.951 120.300 -0.012 0.000 2.531 124 Y HA 0.336 4.885 4.550 -0.000 0.000 0.249 124 Y C 0.655 176.555 175.900 -0.000 0.000 1.168 124 Y CA -0.331 57.774 58.100 0.009 0.000 1.226 124 Y CB 0.578 39.060 38.460 0.037 0.000 1.177 124 Y HN -0.202 nan 8.280 nan 0.000 0.527 125 I N 1.430 122.026 120.570 0.043 0.000 2.307 125 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 125 I C 0.492 176.593 176.117 -0.027 0.000 1.021 125 I CA -0.674 60.623 61.300 -0.006 0.000 1.224 125 I CB 0.750 38.708 38.000 -0.070 0.000 1.376 125 I HN -0.004 nan 8.210 nan 0.000 0.470 126 R N 5.257 125.757 120.500 -0.000 0.000 2.486 126 R HA -0.112 4.228 4.340 -0.000 0.000 0.304 126 R C 0.645 176.979 176.300 0.057 0.000 0.913 126 R CA 0.257 56.372 56.100 0.025 0.000 1.124 126 R CB 0.318 30.644 30.300 0.044 0.000 0.891 126 R HN 0.710 nan 8.270 nan 0.000 0.410 127 N N 2.981 121.719 118.700 0.062 0.000 2.268 127 N HA 0.006 4.746 4.740 -0.000 0.000 0.204 127 N C -0.276 175.313 175.510 0.132 0.000 1.124 127 N CA -0.383 52.741 53.050 0.123 0.000 0.838 127 N CB -0.170 38.346 38.487 0.050 0.000 0.994 127 N HN 0.478 nan 8.380 nan 0.000 0.489 128 c N -0.517 118.147 118.600 0.108 0.000 2.971 128 c HA 0.851 5.421 4.570 -0.000 0.000 0.310 128 c C 0.276 174.402 174.090 0.060 0.000 1.285 128 c CA -1.745 54.611 56.329 0.045 0.000 1.593 128 c CB 0.640 43.161 42.510 0.019 0.000 2.076 128 c HN 0.341 nan 8.230 nan 0.000 0.472 129 I N -0.284 120.286 120.570 -0.001 0.000 2.562 129 I HA 0.692 4.862 4.170 -0.000 0.000 0.301 129 I C -0.993 175.133 176.117 0.014 0.000 1.003 129 I CA -0.690 60.618 61.300 0.013 0.000 1.127 129 I CB 1.350 39.322 38.000 -0.046 0.000 1.304 129 I HN 0.453 nan 8.210 nan 0.000 0.446 130 I N 4.882 125.469 120.570 0.029 0.000 2.330 130 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 130 I C 1.042 177.170 176.117 0.020 0.000 1.001 130 I CA 0.525 61.838 61.300 0.022 0.000 1.193 130 I CB 0.232 38.248 38.000 0.028 0.000 1.345 130 I HN 1.123 nan 8.210 nan 0.000 0.461 131 G N 7.826 116.633 108.800 0.012 0.000 2.557 131 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.292 131 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.292 131 G C 0.883 175.789 174.900 0.011 0.000 1.162 131 G CA 0.269 45.377 45.100 0.012 0.000 0.964 131 G HN 0.563 nan 8.290 nan 0.000 0.541 132 K N 1.772 122.184 120.400 0.020 0.000 2.379 132 K HA 0.389 4.709 4.320 -0.000 0.000 0.194 132 K C 1.588 178.204 176.600 0.027 0.000 1.031 132 K CA 0.857 57.158 56.287 0.023 0.000 1.037 132 K CB 0.252 32.773 32.500 0.034 0.000 0.824 132 K HN 1.930 nan 8.250 nan 0.000 0.516 133 G N 2.115 110.935 108.800 0.032 0.000 2.149 133 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.235 133 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.235 133 G C 0.550 175.501 174.900 0.085 0.000 1.018 133 G CA 0.198 45.329 45.100 0.051 0.000 0.728 133 G HN 0.271 nan 8.290 nan 0.000 0.508 134 R N 0.473 121.014 120.500 0.068 0.000 2.092 134 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 134 R C 2.690 179.025 176.300 0.058 0.000 1.119 134 R CA 1.750 57.886 56.100 0.061 0.000 0.970 134 R CB -0.237 30.096 30.300 0.055 0.000 0.864 134 R HN 0.733 nan 8.270 nan 0.000 0.440 135 S N -0.616 115.123 115.700 0.066 0.000 2.634 135 S HA -0.005 4.464 4.470 -0.000 0.000 0.221 135 S C 0.164 174.802 174.600 0.063 0.000 0.952 135 S CA -0.655 57.574 58.200 0.047 0.000 0.930 135 S CB -0.248 62.974 63.200 0.036 0.000 0.780 135 S HN 0.268 nan 8.310 nan 0.000 0.498 136 Y N 2.845 123.128 120.300 -0.028 0.000 2.632 136 Y HA 0.304 4.854 4.550 -0.000 0.000 0.329 136 Y C 0.703 176.573 175.900 -0.050 0.000 1.174 136 Y CA 0.121 58.200 58.100 -0.035 0.000 1.469 136 Y CB 0.461 38.902 38.460 -0.032 0.000 1.242 136 Y HN 0.097 nan 8.280 nan 0.000 0.540 137 K N 4.643 124.646 120.400 -0.661 0.000 2.619 137 K HA 0.259 4.579 4.320 -0.000 0.000 0.201 137 K C 0.636 176.783 176.600 -0.755 0.000 1.090 137 K CA 0.014 55.962 56.287 -0.566 0.000 1.063 137 K CB 0.619 32.960 32.500 -0.265 0.000 0.810 137 K HN 0.881 nan 8.250 nan 0.000 0.506 138 G N 0.472 108.457 108.800 -1.360 0.000 2.570 138 G HA2 0.012 3.972 3.960 -0.000 0.000 0.276 138 G HA3 0.012 3.972 3.960 -0.000 0.000 0.276 138 G C 0.682 175.165 174.900 -0.696 0.000 1.346 138 G CA -0.017 44.589 45.100 -0.823 0.000 1.034 138 G HN 0.192 nan 8.290 nan 0.000 0.512 139 T N -2.847 111.456 114.554 -0.420 0.000 3.182 139 T HA 0.301 4.651 4.350 -0.000 0.000 0.277 139 T C 0.369 175.043 174.700 -0.043 0.000 1.013 139 T CA -0.391 61.377 62.100 -0.554 0.000 0.900 139 T CB 0.060 68.645 68.868 -0.472 0.000 1.098 139 T HN 0.226 nan 8.240 nan 0.000 0.543 140 V N 3.593 123.588 119.914 0.136 0.000 2.540 140 V HA 0.283 4.403 4.120 -0.000 0.000 0.297 140 V C 1.025 177.263 176.094 0.239 0.000 1.024 140 V CA 0.581 62.991 62.300 0.183 0.000 1.105 140 V CB 0.630 32.556 31.823 0.171 0.000 0.938 140 V HN 0.783 nan 8.190 nan 0.000 0.482 141 S N 4.468 120.286 115.700 0.197 0.000 2.835 141 S HA 0.526 4.996 4.470 -0.000 0.000 0.248 141 S C -0.520 174.136 174.600 0.094 0.000 1.070 141 S CA -0.405 57.905 58.200 0.183 0.000 1.090 141 S CB -0.118 63.211 63.200 0.214 0.000 0.978 141 S HN 0.460 nan 8.310 nan 0.000 0.510 142 I N 2.551 123.167 120.570 0.076 0.000 2.534 142 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 142 I C 0.341 176.478 176.117 0.033 0.000 1.077 142 I CA -0.445 60.882 61.300 0.044 0.000 1.051 142 I CB 2.497 40.522 38.000 0.041 0.000 1.234 142 I HN 0.354 nan 8.210 nan 0.000 0.425 143 T N 1.633 116.200 114.554 0.021 0.000 2.748 143 T HA 0.118 4.468 4.350 -0.000 0.000 0.304 143 T C 1.068 175.773 174.700 0.009 0.000 1.041 143 T CA -0.512 61.598 62.100 0.017 0.000 1.033 143 T CB 0.720 69.593 68.868 0.008 0.000 0.995 143 T HN 0.786 nan 8.240 nan 0.000 0.536 144 K N 0.029 120.432 120.400 0.005 0.000 2.519 144 K HA 0.001 4.321 4.320 -0.000 0.000 0.196 144 K C 1.450 178.046 176.600 -0.005 0.000 1.041 144 K CA 0.946 57.232 56.287 -0.002 0.000 0.954 144 K CB -0.088 32.408 32.500 -0.006 0.000 0.774 144 K HN 0.352 nan 8.250 nan 0.000 0.480 145 S N -0.033 115.663 115.700 -0.006 0.000 2.554 145 S HA 0.223 4.693 4.470 -0.000 0.000 0.226 145 S C 0.759 175.358 174.600 -0.003 0.000 0.980 145 S CA 0.154 58.349 58.200 -0.008 0.000 0.939 145 S CB 0.797 63.988 63.200 -0.016 0.000 0.832 145 S HN 0.712 nan 8.310 nan 0.000 0.486 146 G N 1.828 110.630 108.800 0.002 0.000 2.136 146 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 146 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 146 G C -0.022 174.883 174.900 0.009 0.000 0.989 146 G CA -0.079 45.025 45.100 0.006 0.000 0.682 146 G HN 0.515 nan 8.290 nan 0.000 0.522 147 I N 0.589 121.164 120.570 0.008 0.000 2.365 147 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 147 I C 0.870 176.996 176.117 0.015 0.000 1.004 147 I CA -0.752 60.554 61.300 0.011 0.000 1.311 147 I CB 1.399 39.406 38.000 0.010 0.000 1.401 147 I HN 0.047 nan 8.210 nan 0.000 0.491 148 K N 5.360 125.769 120.400 0.017 0.000 2.401 148 K HA 0.201 4.521 4.320 -0.000 0.000 0.278 148 K C -0.649 175.954 176.600 0.005 0.000 1.018 148 K CA -0.475 55.822 56.287 0.016 0.000 0.981 148 K CB 0.566 33.075 32.500 0.016 0.000 0.933 148 K HN 0.686 nan 8.250 nan 0.000 0.477 149 c N 3.164 121.758 118.600 -0.009 0.000 2.657 149 c HA 0.075 4.645 4.570 -0.000 0.000 0.404 149 c C 0.555 174.597 174.090 -0.080 0.000 1.291 149 c CA -0.452 55.839 56.329 -0.062 0.000 2.218 149 c CB 0.467 42.913 42.510 -0.106 0.000 2.687 149 c HN 0.783 nan 8.230 nan 0.000 0.634 150 Q N 2.190 121.922 119.800 -0.113 0.000 2.261 150 Q HA 0.301 4.641 4.340 -0.000 0.000 0.252 150 Q C -2.448 173.413 176.000 -0.231 0.000 0.915 150 Q CA -1.216 54.533 55.803 -0.090 0.000 0.915 150 Q CB 0.931 29.684 28.738 0.025 0.000 1.204 150 Q HN 0.435 nan 8.270 nan 0.000 0.421 151 P HA -0.060 nan 4.420 nan 0.000 0.268 151 P C -0.608 176.642 177.300 -0.083 0.000 1.205 151 P CA 0.155 63.191 63.100 -0.107 0.000 0.771 151 P CB 0.318 32.011 31.700 -0.011 0.000 0.858 152 W N 1.497 122.809 121.300 0.021 0.000 2.374 152 W HA -0.128 4.532 4.660 -0.000 0.000 0.288 152 W C 2.140 178.792 176.519 0.221 0.000 1.218 152 W CA 1.626 59.019 57.345 0.080 0.000 1.245 152 W CB -0.973 28.497 29.460 0.016 0.000 1.126 152 W HN 0.333 nan 8.180 nan 0.000 0.545 153 S N -1.577 114.313 115.700 0.317 0.000 2.593 153 S HA 0.129 4.599 4.470 -0.000 0.000 0.217 153 S C 0.732 175.413 174.600 0.136 0.000 0.966 153 S CA -0.051 58.280 58.200 0.217 0.000 0.914 153 S CB -0.078 63.211 63.200 0.149 0.000 0.776 153 S HN -0.017 nan 8.310 nan 0.000 0.523 154 S N 0.472 116.257 115.700 0.141 0.000 2.565 154 S HA 0.582 5.052 4.470 -0.000 0.000 0.290 154 S C 0.589 175.225 174.600 0.059 0.000 1.150 154 S CA -0.788 57.454 58.200 0.071 0.000 1.058 154 S CB 0.801 64.027 63.200 0.044 0.000 1.032 154 S HN 0.294 nan 8.310 nan 0.000 0.510 155 M N 3.406 122.992 119.600 -0.024 0.000 2.333 155 M HA 0.380 4.860 4.480 -0.000 0.000 0.257 155 M C -0.627 175.647 176.300 -0.043 0.000 1.078 155 M CA 0.401 55.652 55.300 -0.081 0.000 1.005 155 M CB -0.419 32.109 32.600 -0.120 0.000 1.444 155 M HN 0.497 nan 8.290 nan 0.000 0.496 156 I N 2.001 122.554 120.570 -0.029 0.000 2.406 156 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 156 I C -1.409 174.674 176.117 -0.057 0.000 0.999 156 I CA -1.515 59.751 61.300 -0.056 0.000 1.124 156 I CB 2.440 40.414 38.000 -0.044 0.000 1.289 156 I HN -0.126 nan 8.210 nan 0.000 0.441 157 P HA -0.017 nan 4.420 nan 0.000 0.231 157 P C -0.143 176.885 177.300 -0.453 0.000 1.168 157 P CA 0.915 63.831 63.100 -0.307 0.000 0.779 157 P CB 0.126 31.587 31.700 -0.397 0.000 0.844 158 H N -0.393 118.704 119.070 0.046 0.000 2.481 158 H HA 0.439 4.994 4.556 -0.000 0.000 0.333 158 H C -0.237 175.075 175.328 -0.026 0.000 1.066 158 H CA -0.740 55.337 56.048 0.049 0.000 1.209 158 H CB 1.239 31.095 29.762 0.156 0.000 1.445 158 H HN -0.128 nan 8.280 nan 0.000 0.488 159 E N 3.572 123.811 120.200 0.066 0.000 2.313 159 E HA 0.151 4.501 4.350 -0.000 0.000 0.276 159 E C -0.588 175.975 176.600 -0.062 0.000 1.031 159 E CA -0.353 56.018 56.400 -0.048 0.000 0.857 159 E CB 0.440 30.136 29.700 -0.006 0.000 1.040 159 E HN 0.785 nan 8.360 nan 0.000 0.408 160 H N 0.252 119.253 119.070 -0.115 0.000 2.981 160 H HA 0.329 4.885 4.556 -0.000 0.000 0.327 160 H C -0.953 174.410 175.328 0.058 0.000 1.342 160 H CA -0.984 55.027 56.048 -0.063 0.000 1.123 160 H CB 0.804 30.312 29.762 -0.422 0.000 1.851 160 H HN 0.315 nan 8.280 nan 0.000 0.531 161 S N 0.931 116.742 115.700 0.185 0.000 2.573 161 S HA 0.190 4.659 4.470 -0.000 0.000 0.244 161 S C -0.428 174.258 174.600 0.144 0.000 0.984 161 S CA -0.407 57.836 58.200 0.070 0.000 1.001 161 S CB -0.686 62.497 63.200 -0.028 0.000 0.788 161 S HN 0.348 nan 8.310 nan 0.000 0.456 162 F N 2.310 122.641 119.950 0.635 0.000 2.611 162 F HA 0.376 4.903 4.527 -0.000 0.000 0.321 162 F C 0.168 176.280 175.800 0.520 0.000 1.208 162 F CA -0.616 57.739 58.000 0.591 0.000 1.249 162 F CB -0.122 39.215 39.000 0.563 0.000 1.514 162 F HN 0.055 nan 8.300 nan 0.000 0.561 163 L N 2.900 124.408 121.223 0.476 0.000 2.367 163 L HA 0.148 4.488 4.340 -0.000 0.000 0.275 163 L C -1.237 175.838 176.870 0.342 0.000 1.129 163 L CA -1.630 53.410 54.840 0.333 0.000 0.839 163 L CB 0.702 42.866 42.059 0.175 0.000 1.133 163 L HN 0.139 nan 8.230 nan 0.000 0.453 164 P HA -0.222 nan 4.420 nan 0.000 0.216 164 P C 1.675 179.062 177.300 0.145 0.000 1.154 164 P CA 1.562 64.765 63.100 0.171 0.000 0.865 164 P CB 0.169 31.937 31.700 0.114 0.000 0.789 165 S N -0.705 115.058 115.700 0.105 0.000 2.419 165 S HA -0.158 4.311 4.470 -0.000 0.000 0.235 165 S C 1.879 176.487 174.600 0.012 0.000 1.019 165 S CA 1.658 59.886 58.200 0.046 0.000 0.982 165 S CB -1.553 61.663 63.200 0.026 0.000 0.789 165 S HN 0.288 nan 8.310 nan 0.000 0.490 166 S N -0.892 114.820 115.700 0.020 0.000 2.575 166 S HA 0.264 4.734 4.470 -0.000 0.000 0.215 166 S C -0.014 174.358 174.600 -0.380 0.000 0.966 166 S CA -0.612 57.491 58.200 -0.161 0.000 0.911 166 S CB -0.502 62.578 63.200 -0.200 0.000 0.780 166 S HN 0.594 nan 8.310 nan 0.000 0.514 167 Y N 1.553 121.864 120.300 0.017 0.000 2.555 167 Y HA 0.447 4.996 4.550 -0.000 0.000 0.317 167 Y C 0.361 176.249 175.900 -0.020 0.000 0.928 167 Y CA -1.045 57.059 58.100 0.007 0.000 1.116 167 Y CB 0.335 38.807 38.460 0.020 0.000 1.169 167 Y HN 0.031 nan 8.280 nan 0.000 0.627 168 R N 0.132 120.670 120.500 0.063 0.000 2.623 168 R HA 0.297 4.637 4.340 -0.000 0.000 0.271 168 R C 1.208 177.527 176.300 0.032 0.000 1.043 168 R CA 1.319 57.439 56.100 0.034 0.000 1.083 168 R CB 0.346 30.648 30.300 0.003 0.000 0.974 168 R HN 0.788 nan 8.270 nan 0.000 0.436 169 G N 1.977 110.788 108.800 0.019 0.000 2.225 169 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 169 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 169 G C 0.856 175.760 174.900 0.005 0.000 0.988 169 G CA 0.054 45.159 45.100 0.009 0.000 0.625 169 G HN 0.489 nan 8.290 nan 0.000 0.527 170 K N 0.562 120.970 120.400 0.013 0.000 2.379 170 K HA 0.183 4.503 4.320 -0.000 0.000 0.194 170 K C 0.914 177.453 176.600 -0.101 0.000 1.031 170 K CA 0.641 56.912 56.287 -0.026 0.000 1.037 170 K CB -0.074 32.436 32.500 0.016 0.000 0.824 170 K HN 0.485 nan 8.250 nan 0.000 0.516 171 D N 0.706 121.062 120.400 -0.074 0.000 2.705 171 D HA -0.175 4.465 4.640 -0.000 0.000 0.240 171 D C -0.966 175.233 176.300 -0.169 0.000 1.137 171 D CA 0.244 54.197 54.000 -0.078 0.000 0.677 171 D CB -1.339 39.426 40.800 -0.058 0.000 1.049 171 D HN 0.133 nan 8.370 nan 0.000 0.427 172 L N 1.332 122.394 121.223 -0.268 0.000 2.423 172 L HA 0.169 4.509 4.340 -0.000 0.000 0.249 172 L C 1.125 177.854 176.870 -0.234 0.000 1.276 172 L CA -0.132 54.362 54.840 -0.576 0.000 1.199 172 L CB -0.313 41.301 42.059 -0.741 0.000 1.407 172 L HN 0.263 nan 8.230 nan 0.000 0.410 173 Q N 0.465 120.213 119.800 -0.087 0.000 2.297 173 Q HA 0.525 4.865 4.340 -0.000 0.000 0.268 173 Q C -0.240 175.676 176.000 -0.139 0.000 1.045 173 Q CA -0.931 54.867 55.803 -0.008 0.000 0.861 173 Q CB 2.075 30.836 28.738 0.039 0.000 1.344 173 Q HN 0.159 nan 8.270 nan 0.000 0.452 174 E N 1.109 121.208 120.200 -0.170 0.000 3.374 174 E HA -0.272 4.077 4.350 -0.000 0.000 0.319 174 E C -0.144 176.358 176.600 -0.164 0.000 1.492 174 E CA 1.756 57.961 56.400 -0.324 0.000 1.899 174 E CB -1.122 28.049 29.700 -0.883 0.000 1.894 174 E HN 1.111 nan 8.360 nan 0.000 0.484 175 N N 0.596 119.112 118.700 -0.307 0.000 2.416 175 N HA 0.063 4.803 4.740 -0.000 0.000 0.267 175 N C -0.775 174.759 175.510 0.041 0.000 1.294 175 N CA -0.161 52.803 53.050 -0.143 0.000 0.891 175 N CB -0.201 38.208 38.487 -0.131 0.000 1.238 175 N HN 0.128 nan 8.380 nan 0.000 0.508 176 Y N 0.617 121.095 120.300 0.297 0.000 2.397 176 Y HA 0.152 4.702 4.550 -0.000 0.000 0.335 176 Y C 1.260 177.369 175.900 0.348 0.000 1.213 176 Y CA -1.591 56.658 58.100 0.248 0.000 1.391 176 Y CB 0.326 38.873 38.460 0.145 0.000 1.293 176 Y HN 0.088 nan 8.280 nan 0.000 0.557 177 c N 6.031 124.884 118.600 0.422 0.000 2.651 177 c HA 0.365 4.935 4.570 -0.000 0.000 0.410 177 c C 0.643 174.892 174.090 0.266 0.000 1.372 177 c CA -0.558 55.934 56.329 0.272 0.000 1.707 177 c CB -1.337 41.276 42.510 0.173 0.000 2.501 177 c HN 0.615 nan 8.230 nan 0.000 0.598 178 R N 2.448 122.974 120.500 0.044 0.000 2.855 178 R HA 0.389 4.729 4.340 -0.000 0.000 0.266 178 R C -0.836 175.266 176.300 -0.331 0.000 1.034 178 R CA -0.729 55.288 56.100 -0.138 0.000 0.944 178 R CB 1.300 31.334 30.300 -0.442 0.000 1.219 178 R HN 0.582 nan 8.270 nan 0.000 0.474 179 N N 1.771 120.370 118.700 -0.170 0.000 2.765 179 N HA 0.195 4.935 4.740 -0.000 0.000 0.277 179 N C -1.853 173.641 175.510 -0.026 0.000 1.750 179 N CA -1.768 51.269 53.050 -0.022 0.000 0.827 179 N CB 0.685 39.228 38.487 0.094 0.000 1.200 179 N HN 0.198 nan 8.380 nan 0.000 0.494 180 P HA -0.162 nan 4.420 nan 0.000 0.216 180 P C 0.489 177.857 177.300 0.114 0.000 1.150 180 P CA 1.221 64.251 63.100 -0.116 0.000 0.843 180 P CB 0.450 31.870 31.700 -0.468 0.000 0.787 181 R N -1.356 119.260 120.500 0.193 0.000 2.334 181 R HA 0.271 4.611 4.340 -0.000 0.000 0.216 181 R C 1.103 177.502 176.300 0.165 0.000 0.905 181 R CA 0.521 56.770 56.100 0.247 0.000 1.064 181 R CB -0.225 30.266 30.300 0.318 0.000 1.046 181 R HN 0.164 nan 8.270 nan 0.000 0.508 182 G N 2.617 111.499 108.800 0.138 0.000 2.314 182 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.292 182 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.292 182 G C -0.437 174.515 174.900 0.087 0.000 1.059 182 G CA 0.164 45.325 45.100 0.102 0.000 0.982 182 G HN 0.402 nan 8.290 nan 0.000 0.505 183 E N 0.443 120.700 120.200 0.096 0.000 2.349 183 E HA 0.394 4.744 4.350 -0.000 0.000 0.262 183 E C 0.521 177.141 176.600 0.032 0.000 1.088 183 E CA -0.767 55.660 56.400 0.045 0.000 0.899 183 E CB 0.864 30.561 29.700 -0.005 0.000 1.044 183 E HN 0.409 nan 8.360 nan 0.000 0.420 184 E N 0.291 120.496 120.200 0.008 0.000 2.422 184 E HA 0.102 4.452 4.350 -0.000 0.000 0.260 184 E C 0.926 177.526 176.600 -0.001 0.000 1.108 184 E CA 0.689 57.092 56.400 0.005 0.000 0.943 184 E CB 0.618 30.316 29.700 -0.003 0.000 0.961 184 E HN 0.870 nan 8.360 nan 0.000 0.443 185 G N 0.423 109.225 108.800 0.004 0.000 2.213 185 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.236 185 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.236 185 G C 0.720 175.638 174.900 0.029 0.000 0.991 185 G CA 0.220 45.323 45.100 0.005 0.000 0.629 185 G HN 1.218 nan 8.290 nan 0.000 0.517 186 G N -0.084 108.743 108.800 0.045 0.000 2.697 186 G HA2 0.081 4.041 3.960 -0.000 0.000 0.240 186 G HA3 0.081 4.041 3.960 -0.000 0.000 0.240 186 G C -1.728 173.251 174.900 0.131 0.000 1.346 186 G CA 0.181 45.313 45.100 0.053 0.000 0.887 186 G HN 0.995 nan 8.290 nan 0.000 0.569 187 P HA 0.245 nan 4.420 nan 0.000 0.263 187 P C 0.178 177.560 177.300 0.136 0.000 1.175 187 P CA 1.180 64.299 63.100 0.030 0.000 0.761 187 P CB 0.166 31.785 31.700 -0.136 0.000 0.794 188 W N 2.176 123.475 121.300 -0.003 0.000 3.018 188 W HA 0.634 5.294 4.660 -0.000 0.000 0.352 188 W C -1.576 174.933 176.519 -0.018 0.000 1.230 188 W CA -0.990 56.330 57.345 -0.042 0.000 1.162 188 W CB 0.481 29.875 29.460 -0.110 0.000 1.483 188 W HN 0.618 nan 8.180 nan 0.000 0.584 189 c N -1.073 117.528 118.600 0.001 0.000 3.311 189 c HA 0.728 5.298 4.570 -0.000 0.000 0.325 189 c C -0.886 173.028 174.090 -0.293 0.000 1.352 189 c CA -0.985 55.063 56.329 -0.467 0.000 1.308 189 c CB 0.995 43.283 42.510 -0.369 0.000 1.619 189 c HN 0.521 nan 8.230 nan 0.000 0.469 190 F N 2.328 122.033 119.950 -0.408 0.000 2.456 190 F HA 0.480 5.007 4.527 -0.000 0.000 0.358 190 F C 1.578 177.305 175.800 -0.122 0.000 1.095 190 F CA 0.811 58.719 58.000 -0.154 0.000 1.216 190 F CB 1.193 40.072 39.000 -0.203 0.000 1.125 190 F HN 0.883 nan 8.300 nan 0.000 0.549 191 T N -0.807 113.796 114.554 0.082 0.000 2.899 191 T HA 0.219 4.569 4.350 -0.000 0.000 0.284 191 T C 1.040 175.871 174.700 0.217 0.000 1.004 191 T CA -0.305 61.849 62.100 0.090 0.000 1.043 191 T CB 1.260 70.153 68.868 0.041 0.000 1.013 191 T HN 0.617 nan 8.240 nan 0.000 0.518 192 S N 1.326 117.096 115.700 0.116 0.000 2.603 192 S HA 0.033 4.503 4.470 -0.000 0.000 0.220 192 S C 0.753 175.404 174.600 0.085 0.000 0.967 192 S CA -0.476 57.777 58.200 0.088 0.000 0.920 192 S CB -0.563 62.657 63.200 0.034 0.000 0.773 192 S HN 0.785 nan 8.310 nan 0.000 0.529 193 N N 2.835 121.615 118.700 0.132 0.000 2.415 193 N HA 0.270 5.010 4.740 -0.000 0.000 0.246 193 N C -2.199 173.417 175.510 0.177 0.000 1.078 193 N CA -2.094 51.019 53.050 0.105 0.000 0.942 193 N CB 1.404 39.935 38.487 0.073 0.000 1.140 193 N HN -0.031 nan 8.380 nan 0.000 0.501 194 P HA -0.155 nan 4.420 nan 0.000 0.218 194 P C 0.615 178.010 177.300 0.158 0.000 1.146 194 P CA 1.321 64.419 63.100 -0.003 0.000 0.820 194 P CB 0.396 32.072 31.700 -0.040 0.000 0.778 195 E N -0.960 119.311 120.200 0.118 0.000 2.158 195 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 195 E C 0.447 177.096 176.600 0.081 0.000 0.982 195 E CA 0.758 57.210 56.400 0.086 0.000 0.823 195 E CB -0.132 29.590 29.700 0.037 0.000 0.766 195 E HN 0.131 nan 8.360 nan 0.000 0.468 196 V N 3.081 123.045 119.914 0.084 0.000 2.318 196 V HA 0.187 4.306 4.120 -0.000 0.000 0.271 196 V C 1.325 177.325 176.094 -0.158 0.000 1.030 196 V CA -0.335 61.938 62.300 -0.046 0.000 0.844 196 V CB 1.460 33.242 31.823 -0.068 0.000 1.015 196 V HN 0.082 nan 8.190 nan 0.000 0.460 197 R N 4.020 124.305 120.500 -0.358 0.000 2.070 197 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 197 R C 0.210 176.236 176.300 -0.457 0.000 1.138 197 R CA 1.789 57.429 56.100 -0.766 0.000 0.936 197 R CB 0.144 30.323 30.300 -0.200 0.000 0.839 197 R HN 0.791 nan 8.270 nan 0.000 0.429 198 Y N -2.621 117.499 120.300 -0.298 0.000 2.625 198 Y HA 0.640 5.190 4.550 -0.000 0.000 0.338 198 Y C -1.391 174.404 175.900 -0.175 0.000 1.123 198 Y CA -1.479 56.452 58.100 -0.282 0.000 1.046 198 Y CB 1.322 39.483 38.460 -0.498 0.000 1.299 198 Y HN 0.028 nan 8.280 nan 0.000 0.464 199 E N 1.351 121.580 120.200 0.047 0.000 2.363 199 E HA 0.531 4.881 4.350 -0.000 0.000 0.281 199 E C -1.368 175.314 176.600 0.136 0.000 0.953 199 E CA -1.175 55.235 56.400 0.017 0.000 0.778 199 E CB 2.851 32.522 29.700 -0.049 0.000 1.220 199 E HN 0.927 nan 8.360 nan 0.000 0.431 200 V N 0.099 120.082 119.914 0.115 0.000 3.096 200 V HA 0.367 4.487 4.120 -0.000 0.000 0.306 200 V C 0.152 176.288 176.094 0.070 0.000 1.088 200 V CA -0.463 61.916 62.300 0.133 0.000 1.129 200 V CB 0.568 32.438 31.823 0.079 0.000 1.014 200 V HN 0.718 nan 8.190 nan 0.000 0.486 201 c N 2.057 120.689 118.600 0.053 0.000 2.349 201 c HA 0.440 5.010 4.570 -0.000 0.000 0.361 201 c C 0.412 174.488 174.090 -0.024 0.000 1.189 201 c CA -0.291 56.044 56.329 0.010 0.000 2.155 201 c CB 0.882 43.392 42.510 0.001 0.000 2.336 201 c HN 0.979 nan 8.230 nan 0.000 0.540 202 D N 1.846 122.229 120.400 -0.027 0.000 2.563 202 D HA 0.390 5.030 4.640 -0.000 0.000 0.222 202 D C -0.638 175.625 176.300 -0.063 0.000 1.145 202 D CA 0.273 54.251 54.000 -0.036 0.000 1.001 202 D CB -0.148 40.640 40.800 -0.019 0.000 1.049 202 D HN 0.389 nan 8.370 nan 0.000 0.515 203 I N 4.410 124.915 120.570 -0.108 0.000 2.382 203 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 203 I C -1.879 174.165 176.117 -0.121 0.000 1.002 203 I CA -1.939 59.263 61.300 -0.163 0.000 1.135 203 I CB 2.045 39.816 38.000 -0.381 0.000 1.288 203 I HN 0.052 nan 8.210 nan 0.000 0.448 204 P HA 0.034 nan 4.420 nan 0.000 0.268 204 P C -0.928 176.344 177.300 -0.047 0.000 1.205 204 P CA -0.293 62.777 63.100 -0.050 0.000 0.771 204 P CB 0.738 32.420 31.700 -0.030 0.000 0.858 205 Q N 1.098 120.878 119.800 -0.033 0.000 2.340 205 Q HA 0.098 4.438 4.340 -0.000 0.000 0.249 205 Q C 0.905 176.898 176.000 -0.010 0.000 0.957 205 Q CA -0.010 55.780 55.803 -0.022 0.000 0.882 205 Q CB 0.912 29.641 28.738 -0.015 0.000 1.235 205 Q HN 0.532 nan 8.270 nan 0.000 0.439 206 c N 0.552 119.151 118.600 -0.001 0.000 2.576 206 c HA -0.021 4.549 4.570 -0.000 0.000 0.267 206 c C 2.250 176.342 174.090 0.003 0.000 1.364 206 c CA 0.232 56.563 56.329 0.004 0.000 1.723 206 c CB -1.222 41.295 42.510 0.012 0.000 1.778 206 c HN 0.796 nan 8.230 nan 0.000 0.572 207 S N 1.348 117.048 115.700 0.000 0.000 2.398 207 S HA -0.184 4.286 4.470 -0.000 0.000 0.220 207 S C 0.488 175.088 174.600 -0.000 0.000 1.038 207 S CA 1.358 59.558 58.200 0.001 0.000 1.080 207 S CB -0.163 63.037 63.200 -0.001 0.000 1.039 207 S HN 0.795 nan 8.310 nan 0.000 0.419 208 E N 0.063 120.261 120.200 -0.003 0.000 3.448 208 E HA 0.136 4.486 4.350 -0.000 0.000 0.323 208 E C -1.194 175.402 176.600 -0.008 0.000 1.133 208 E CA -0.409 55.988 56.400 -0.005 0.000 0.622 208 E CB 0.146 29.843 29.700 -0.004 0.000 1.163 208 E HN 0.350 nan 8.360 nan 0.000 0.510 209 V N 1.724 121.631 119.914 -0.012 0.000 2.726 209 V HA 0.013 4.132 4.120 -0.000 0.000 0.304 209 V C 0.324 176.412 176.094 -0.011 0.000 1.115 209 V CA 0.730 63.021 62.300 -0.014 0.000 1.264 209 V CB 0.032 31.843 31.823 -0.019 0.000 0.867 209 V HN 0.572 nan 8.190 nan 0.000 0.498 210 E N 0.000 120.194 120.200 -0.010 0.000 2.725 210 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 210 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 210 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 210 E HN 0.000 nan 8.360 nan 0.000 0.440