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 3ib8_1_A DATA FIRST_RESID 4 DATA SEQUENCE LRAAEHPRPD YVLLHISDTH LIGGDRRLYG AVDADDRLGE LLEQLNQSGL DATA SEQUENCE RPDAIVFTGD LADKGEPAAY RKLRGLVEPF AAQLGAELVW VMGNHDDRAE DATA SEQUENCE LRKFLLDEAP SMAPLDRVCM IDGLRIIVLD TSVPGHHHGE IRASQLGWLA DATA SEQUENCE EELATPAPDG TILALHHPPI PSVLDMAVTV ELRDQAALGR VLRGTDVRAI DATA SEQUENCE LAGHLHYSTN ATFVGIPVSV ASATCYTQDL TVAAGGTRGR DGAQGCNLVH DATA SEQUENCE VYPDTVVHSV IPLGGGETVG TFVSPGQARR KIAESGIFIE PSRRD 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 177.032 176.870 0.270 0.000 1.165 4 L CA 0.000 54.944 54.840 0.173 0.000 0.813 4 L CB 0.000 42.186 42.059 0.211 0.000 0.961 5 R N 2.202 122.824 120.500 0.204 0.000 2.474 5 R HA 0.906 5.245 4.340 -0.001 0.000 0.295 5 R C -0.353 175.887 176.300 -0.100 0.000 0.980 5 R CA -0.506 55.658 56.100 0.106 0.000 0.934 5 R CB 1.916 32.229 30.300 0.022 0.000 1.101 5 R HN 0.585 nan 8.270 nan 0.000 0.469 6 A N 2.594 125.232 122.820 -0.303 0.000 2.440 6 A HA 0.492 4.811 4.320 -0.001 0.000 0.251 6 A C 0.433 177.760 177.584 -0.429 0.000 1.089 6 A CA -0.109 51.449 52.037 -0.799 0.000 0.779 6 A CB 0.288 18.924 19.000 -0.606 0.000 1.022 6 A HN 0.992 nan 8.150 nan 0.000 0.492 7 A N 1.375 123.938 122.820 -0.427 0.000 2.429 7 A HA 0.322 4.642 4.320 -0.001 0.000 0.242 7 A C 1.089 178.544 177.584 -0.215 0.000 1.088 7 A CA -0.055 51.845 52.037 -0.229 0.000 0.784 7 A CB 0.081 18.988 19.000 -0.155 0.000 1.038 7 A HN 0.862 nan 8.150 nan 0.000 0.501 8 E N 0.254 120.343 120.200 -0.184 0.000 2.268 8 E HA -0.078 4.271 4.350 -0.001 0.000 0.195 8 E C -0.028 176.223 176.600 -0.582 0.000 0.995 8 E CA 1.083 57.282 56.400 -0.335 0.000 0.836 8 E CB -0.097 29.417 29.700 -0.310 0.000 0.763 8 E HN 0.664 nan 8.360 nan 0.000 0.491 9 H N -0.551 118.447 119.070 -0.119 0.000 2.768 9 H HA 0.304 4.859 4.556 -0.001 0.000 0.371 9 H C -2.079 173.225 175.328 -0.040 0.000 1.151 9 H CA -1.774 54.206 56.048 -0.112 0.000 1.165 9 H CB 2.114 31.732 29.762 -0.241 0.000 1.722 9 H HN -0.044 nan 8.280 nan 0.000 0.543 10 P HA 0.160 nan 4.420 nan 0.000 0.279 10 P C 0.053 177.502 177.300 0.248 0.000 1.282 10 P CA -0.757 62.426 63.100 0.139 0.000 0.788 10 P CB 1.308 33.083 31.700 0.125 0.000 1.139 11 R N 0.385 120.975 120.500 0.150 0.000 2.734 11 R HA 0.191 4.530 4.340 -0.001 0.000 0.266 11 R C -1.780 174.527 176.300 0.011 0.000 1.044 11 R CA -1.238 54.927 56.100 0.108 0.000 1.128 11 R CB -1.121 29.187 30.300 0.012 0.000 1.010 11 R HN 0.485 nan 8.270 nan 0.000 0.461 12 P HA 0.017 nan 4.420 nan 0.000 0.272 12 P C -0.229 176.824 177.300 -0.412 0.000 1.223 12 P CA -0.244 62.429 63.100 -0.712 0.000 0.784 12 P CB 0.680 31.730 31.700 -1.083 0.000 0.923 13 D N 0.333 120.523 120.400 -0.349 0.000 2.117 13 D HA -0.069 4.570 4.640 -0.001 0.000 0.198 13 D C 0.234 176.131 176.300 -0.673 0.000 0.982 13 D CA 1.976 55.732 54.000 -0.407 0.000 0.828 13 D CB -0.186 40.482 40.800 -0.221 0.000 0.967 13 D HN 0.474 nan 8.370 nan 0.000 0.464 14 Y N -1.269 118.884 120.300 -0.246 0.000 2.553 14 Y HA 0.495 5.044 4.550 -0.002 0.000 0.347 14 Y C -0.369 175.357 175.900 -0.290 0.000 1.019 14 Y CA -1.083 56.889 58.100 -0.213 0.000 1.032 14 Y CB 2.296 40.672 38.460 -0.140 0.000 1.284 14 Y HN -0.433 nan 8.280 nan 0.000 0.466 15 V N 3.683 123.551 119.914 -0.076 0.000 2.638 15 V HA 0.548 4.667 4.120 -0.001 0.000 0.306 15 V C -1.158 174.925 176.094 -0.017 0.000 1.052 15 V CA -0.677 61.544 62.300 -0.133 0.000 0.885 15 V CB 1.780 33.463 31.823 -0.233 0.000 0.999 15 V HN 0.472 nan 8.190 nan 0.000 0.424 16 L N 4.885 126.122 121.223 0.022 0.000 2.370 16 L HA 0.618 4.957 4.340 -0.001 0.000 0.266 16 L C -0.479 176.420 176.870 0.048 0.000 1.002 16 L CA -0.269 54.583 54.840 0.019 0.000 0.818 16 L CB 1.927 43.988 42.059 0.003 0.000 1.325 16 L HN 0.422 nan 8.230 nan 0.000 0.418 17 L N 2.181 123.418 121.223 0.024 0.000 2.312 17 L HA 0.412 4.751 4.340 -0.001 0.000 0.281 17 L C -0.302 176.577 176.870 0.015 0.000 1.070 17 L CA -0.318 54.538 54.840 0.026 0.000 0.805 17 L CB 0.914 42.986 42.059 0.021 0.000 1.174 17 L HN 0.649 nan 8.230 nan 0.000 0.434 18 H N 4.842 123.854 119.070 -0.097 0.000 2.792 18 H HA 0.522 5.078 4.556 0.000 0.000 0.298 18 H C -1.062 174.154 175.328 -0.187 0.000 1.042 18 H CA -0.717 55.258 56.048 -0.122 0.000 1.300 18 H CB 0.843 30.589 29.762 -0.026 0.000 1.431 18 H HN 0.459 nan 8.280 nan 0.000 0.496 19 I N 3.009 123.459 120.570 -0.199 0.000 2.693 19 I HA 0.354 4.523 4.170 -0.001 0.000 0.303 19 I C -0.176 175.853 176.117 -0.147 0.000 1.025 19 I CA -0.737 60.349 61.300 -0.355 0.000 1.086 19 I CB 2.117 39.661 38.000 -0.760 0.000 1.268 19 I HN 0.417 nan 8.210 nan 0.000 0.440 20 S N 1.962 117.624 115.700 -0.064 0.000 2.565 20 S HA 0.272 4.742 4.470 -0.001 0.000 0.269 20 S C -1.338 173.288 174.600 0.043 0.000 1.153 20 S CA -0.507 57.733 58.200 0.066 0.000 0.835 20 S CB 1.217 64.416 63.200 -0.001 0.000 1.122 20 S HN 0.817 nan 8.310 nan 0.000 0.462 21 D N 1.656 122.121 120.400 0.108 0.000 2.746 21 D HA -0.130 4.509 4.640 -0.001 0.000 0.241 21 D C 1.092 177.458 176.300 0.111 0.000 1.140 21 D CA 1.203 55.244 54.000 0.069 0.000 0.707 21 D CB -1.187 39.491 40.800 -0.204 0.000 1.034 21 D HN 0.769 nan 8.370 nan 0.000 0.423 22 T N -3.451 111.168 114.554 0.108 0.000 2.857 22 T HA -0.188 4.161 4.350 -0.001 0.000 0.266 22 T C 1.001 175.768 174.700 0.112 0.000 1.048 22 T CA 0.997 63.162 62.100 0.108 0.000 1.139 22 T CB -0.055 68.895 68.868 0.137 0.000 0.874 22 T HN 0.551 nan 8.240 nan 0.000 0.455 23 H N 1.439 120.489 119.070 -0.033 0.000 2.713 23 H HA -0.095 4.461 4.556 -0.000 0.000 0.311 23 H C -0.348 174.918 175.328 -0.104 0.000 1.175 23 H CA 0.399 56.401 56.048 -0.077 0.000 1.143 23 H CB -2.043 27.675 29.762 -0.074 0.000 1.434 23 H HN 0.476 nan 8.280 nan 0.000 0.418 24 L N 1.175 122.361 121.223 -0.062 0.000 2.452 24 L HA 0.311 4.650 4.340 -0.001 0.000 0.267 24 L C 1.480 178.277 176.870 -0.120 0.000 1.188 24 L CA 0.130 54.916 54.840 -0.090 0.000 0.821 24 L CB 0.704 42.692 42.059 -0.117 0.000 1.102 24 L HN 0.225 nan 8.230 nan 0.000 0.470 25 I N -1.467 119.045 120.570 -0.097 0.000 2.957 25 I HA 0.713 4.882 4.170 -0.001 0.000 0.310 25 I C 0.429 176.484 176.117 -0.103 0.000 1.063 25 I CA -0.912 60.333 61.300 -0.093 0.000 1.033 25 I CB 1.726 39.698 38.000 -0.045 0.000 1.230 25 I HN 0.491 nan 8.210 nan 0.000 0.447 26 G N 1.462 110.199 108.800 -0.104 0.000 2.441 26 G HA2 0.485 4.444 3.960 -0.001 0.000 0.243 26 G HA3 0.485 4.444 3.960 -0.001 0.000 0.243 26 G C 0.332 175.191 174.900 -0.067 0.000 1.281 26 G CA 0.351 45.392 45.100 -0.099 0.000 0.854 26 G HN 1.528 nan 8.290 nan 0.000 0.560 27 G N 1.591 110.354 108.800 -0.061 0.000 2.642 27 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.231 27 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.231 27 G C 0.291 175.168 174.900 -0.038 0.000 1.338 27 G CA 0.243 45.316 45.100 -0.044 0.000 0.883 27 G HN 0.611 nan 8.290 nan 0.000 0.570 28 D N 0.710 121.092 120.400 -0.029 0.000 2.369 28 D HA 0.126 4.765 4.640 -0.001 0.000 0.211 28 D C 1.508 177.794 176.300 -0.023 0.000 1.077 28 D CA 0.124 54.109 54.000 -0.025 0.000 0.842 28 D CB 0.200 40.988 40.800 -0.020 0.000 0.947 28 D HN 0.387 nan 8.370 nan 0.000 0.509 29 R N 0.631 121.117 120.500 -0.023 0.000 2.679 29 R HA 0.331 4.671 4.340 -0.001 0.000 0.269 29 R C 0.457 176.742 176.300 -0.026 0.000 1.076 29 R CA -0.306 55.783 56.100 -0.019 0.000 1.160 29 R CB 1.070 31.363 30.300 -0.012 0.000 1.054 29 R HN -0.168 nan 8.270 nan 0.000 0.507 30 R N 1.229 121.715 120.500 -0.023 0.000 2.491 30 R HA 0.043 4.382 4.340 -0.001 0.000 0.283 30 R C -0.312 175.958 176.300 -0.050 0.000 1.072 30 R CA -0.474 55.604 56.100 -0.036 0.000 1.048 30 R CB 0.358 30.641 30.300 -0.028 0.000 0.983 30 R HN 0.303 nan 8.270 nan 0.000 0.450 31 L N 5.430 126.588 121.223 -0.107 0.000 2.584 31 L HA -0.090 4.249 4.340 -0.001 0.000 0.272 31 L C -0.499 176.246 176.870 -0.208 0.000 1.195 31 L CA 0.511 55.212 54.840 -0.233 0.000 0.920 31 L CB -0.254 41.582 42.059 -0.371 0.000 1.173 31 L HN 0.667 nan 8.230 nan 0.000 0.489 32 Y N 3.180 123.445 120.300 -0.059 0.000 3.978 32 Y HA -0.218 4.331 4.550 -0.001 0.000 0.219 32 Y C 1.629 177.483 175.900 -0.077 0.000 1.153 32 Y CA 0.861 58.910 58.100 -0.085 0.000 1.718 32 Y CB -2.407 35.958 38.460 -0.158 0.000 1.541 32 Y HN 0.959 nan 8.280 nan 0.000 0.640 33 G N -1.560 107.279 108.800 0.065 0.000 2.187 33 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.261 33 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.261 33 G C 0.917 175.817 174.900 -0.000 0.000 1.000 33 G CA 1.170 46.282 45.100 0.020 0.000 0.718 33 G HN 1.601 nan 8.290 nan 0.000 0.519 34 A N -2.112 120.698 122.820 -0.016 0.000 2.140 34 A HA 0.723 5.042 4.320 -0.001 0.000 0.199 34 A C 0.606 178.166 177.584 -0.040 0.000 1.416 34 A CA 1.338 53.357 52.037 -0.031 0.000 1.018 34 A CB 1.051 20.028 19.000 -0.039 0.000 1.117 34 A HN 1.650 nan 8.150 nan 0.000 0.480 35 V N 0.750 120.629 119.914 -0.059 0.000 2.808 35 V HA 0.421 4.540 4.120 -0.001 0.000 0.308 35 V C -1.973 174.092 176.094 -0.048 0.000 1.099 35 V CA -0.749 61.525 62.300 -0.043 0.000 0.920 35 V CB 1.961 33.770 31.823 -0.025 0.000 1.014 35 V HN 0.292 nan 8.190 nan 0.000 0.425 36 D N 5.123 125.506 120.400 -0.030 0.000 2.402 36 D HA 0.350 4.989 4.640 -0.001 0.000 0.235 36 D C 0.937 177.222 176.300 -0.026 0.000 1.226 36 D CA 0.578 54.560 54.000 -0.030 0.000 0.918 36 D CB 1.735 42.522 40.800 -0.021 0.000 1.043 36 D HN 0.741 nan 8.370 nan 0.000 0.506 37 A N 4.155 126.954 122.820 -0.035 0.000 1.969 37 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 37 A C 1.726 179.300 177.584 -0.015 0.000 1.169 37 A CA 1.033 53.057 52.037 -0.021 0.000 0.635 37 A CB 0.022 19.006 19.000 -0.027 0.000 0.810 37 A HN 0.472 nan 8.150 nan 0.000 0.445 38 D N 0.449 120.835 120.400 -0.023 0.000 2.097 38 D HA -0.127 4.512 4.640 -0.001 0.000 0.195 38 D C 1.301 177.592 176.300 -0.016 0.000 0.989 38 D CA 1.430 55.419 54.000 -0.020 0.000 0.827 38 D CB -0.407 40.379 40.800 -0.023 0.000 0.966 38 D HN 0.354 nan 8.370 nan 0.000 0.456 39 D N 0.225 120.616 120.400 -0.016 0.000 2.117 39 D HA -0.090 4.549 4.640 -0.001 0.000 0.197 39 D C 2.192 178.483 176.300 -0.014 0.000 0.987 39 D CA 0.661 54.653 54.000 -0.013 0.000 0.829 39 D CB 0.034 40.827 40.800 -0.012 0.000 0.961 39 D HN 0.070 nan 8.370 nan 0.000 0.460 40 R N 0.205 120.698 120.500 -0.012 0.000 2.075 40 R HA -0.069 4.270 4.340 -0.001 0.000 0.232 40 R C 2.306 178.595 176.300 -0.019 0.000 1.126 40 R CA 0.337 56.430 56.100 -0.012 0.000 0.963 40 R CB -1.055 29.242 30.300 -0.004 0.000 0.858 40 R HN 0.242 nan 8.270 nan 0.000 0.435 41 L N 0.580 121.795 121.223 -0.014 0.000 2.027 41 L HA 0.008 4.347 4.340 -0.001 0.000 0.206 41 L C 2.174 179.014 176.870 -0.049 0.000 1.074 41 L CA 2.264 57.093 54.840 -0.017 0.000 0.745 41 L CB -1.232 40.836 42.059 0.015 0.000 0.898 41 L HN 0.221 nan 8.230 nan 0.000 0.433 42 G N -1.052 107.726 108.800 -0.038 0.000 2.476 42 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.218 42 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.218 42 G C 1.504 176.376 174.900 -0.046 0.000 1.164 42 G CA 0.905 45.979 45.100 -0.044 0.000 0.768 42 G HN 0.575 nan 8.290 nan 0.000 0.560 43 E N -0.309 119.871 120.200 -0.033 0.000 2.051 43 E HA -0.133 4.216 4.350 -0.001 0.000 0.192 43 E C 2.425 179.004 176.600 -0.036 0.000 0.991 43 E CA 0.976 57.361 56.400 -0.025 0.000 0.799 43 E CB -0.212 29.477 29.700 -0.017 0.000 0.748 43 E HN 0.312 nan 8.360 nan 0.000 0.449 44 L N 1.063 122.254 121.223 -0.052 0.000 1.989 44 L HA -0.190 4.149 4.340 -0.001 0.000 0.211 44 L C 2.256 179.060 176.870 -0.109 0.000 1.071 44 L CA 1.617 56.417 54.840 -0.065 0.000 0.749 44 L CB -0.500 41.515 42.059 -0.073 0.000 0.890 44 L HN 0.235 nan 8.230 nan 0.000 0.431 45 L N -0.745 120.350 121.223 -0.213 0.000 2.012 45 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 45 L C 2.606 179.403 176.870 -0.121 0.000 1.073 45 L CA 1.573 56.145 54.840 -0.445 0.000 0.748 45 L CB -0.722 40.962 42.059 -0.626 0.000 0.891 45 L HN 0.338 nan 8.230 nan 0.000 0.431 46 E N 0.384 120.561 120.200 -0.039 0.000 2.077 46 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 46 E C 2.187 178.825 176.600 0.064 0.000 0.989 46 E CA 1.452 57.878 56.400 0.043 0.000 0.800 46 E CB -0.048 29.666 29.700 0.024 0.000 0.746 46 E HN 0.417 nan 8.360 nan 0.000 0.452 47 Q N -0.343 119.479 119.800 0.037 0.000 2.084 47 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 47 Q C 2.390 178.441 176.000 0.085 0.000 0.978 47 Q CA 1.512 57.343 55.803 0.047 0.000 0.844 47 Q CB -0.154 28.598 28.738 0.024 0.000 0.898 47 Q HN 0.329 nan 8.270 nan 0.000 0.426 48 L N 0.644 121.937 121.223 0.117 0.000 2.046 48 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 48 L C 2.271 179.287 176.870 0.244 0.000 1.077 48 L CA 1.008 55.966 54.840 0.197 0.000 0.747 48 L CB -0.523 41.712 42.059 0.293 0.000 0.896 48 L HN 0.286 nan 8.230 nan 0.000 0.432 49 N N -0.201 118.696 118.700 0.328 0.000 2.069 49 N HA -0.223 4.516 4.740 -0.001 0.000 0.191 49 N C 1.919 177.502 175.510 0.122 0.000 1.031 49 N CA 1.440 54.634 53.050 0.239 0.000 0.852 49 N CB -0.012 38.643 38.487 0.280 0.000 1.018 49 N HN 0.197 nan 8.380 nan 0.000 0.423 50 Q N -0.187 119.676 119.800 0.106 0.000 2.291 50 Q HA -0.032 4.307 4.340 -0.001 0.000 0.205 50 Q C 2.044 178.084 176.000 0.066 0.000 0.970 50 Q CA 1.171 57.017 55.803 0.071 0.000 0.876 50 Q CB -0.461 28.311 28.738 0.057 0.000 0.935 50 Q HN 0.629 nan 8.270 nan 0.000 0.455 51 S N -0.882 114.864 115.700 0.076 0.000 2.423 51 S HA -0.007 4.463 4.470 -0.001 0.000 0.231 51 S C 1.576 176.212 174.600 0.061 0.000 1.014 51 S CA 1.159 59.403 58.200 0.072 0.000 0.965 51 S CB -0.107 63.139 63.200 0.077 0.000 0.785 51 S HN 0.481 nan 8.310 nan 0.000 0.495 52 G N 0.300 109.131 108.800 0.052 0.000 2.176 52 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.253 52 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.253 52 G C -0.075 174.837 174.900 0.020 0.000 0.979 52 G CA 0.091 45.210 45.100 0.032 0.000 0.641 52 G HN 0.756 nan 8.290 nan 0.000 0.530 53 L N 1.295 122.536 121.223 0.031 0.000 2.559 53 L HA 0.455 4.794 4.340 -0.001 0.000 0.282 53 L C 0.561 177.418 176.870 -0.022 0.000 1.232 53 L CA 0.375 55.227 54.840 0.021 0.000 0.885 53 L CB 0.285 42.373 42.059 0.049 0.000 1.131 53 L HN 0.201 nan 8.230 nan 0.000 0.498 54 R N 5.873 126.352 120.500 -0.034 0.000 2.587 54 R HA 0.396 4.735 4.340 -0.001 0.000 0.283 54 R C -2.437 173.822 176.300 -0.068 0.000 1.472 54 R CA -1.520 54.543 56.100 -0.063 0.000 1.578 54 R CB 0.411 30.677 30.300 -0.056 0.000 1.130 54 R HN 0.519 nan 8.270 nan 0.000 0.602 55 P HA 0.193 nan 4.420 nan 0.000 0.276 55 P C 0.061 177.328 177.300 -0.054 0.000 1.244 55 P CA -0.354 62.713 63.100 -0.055 0.000 0.801 55 P CB 1.469 33.147 31.700 -0.037 0.000 1.006 56 D N -0.058 120.324 120.400 -0.029 0.000 2.178 56 D HA 0.053 4.692 4.640 -0.001 0.000 0.202 56 D C 0.663 176.955 176.300 -0.013 0.000 0.974 56 D CA 1.337 55.337 54.000 -0.000 0.000 0.841 56 D CB 0.310 41.160 40.800 0.083 0.000 0.953 56 D HN 0.510 nan 8.370 nan 0.000 0.478 57 A N -0.091 122.715 122.820 -0.023 0.000 2.606 57 A HA 0.634 4.953 4.320 -0.001 0.000 0.293 57 A C -1.452 176.107 177.584 -0.043 0.000 1.082 57 A CA -0.618 51.397 52.037 -0.038 0.000 0.685 57 A CB 1.391 20.368 19.000 -0.039 0.000 1.284 57 A HN 0.009 nan 8.150 nan 0.000 0.408 58 I N 1.267 121.806 120.570 -0.052 0.000 2.418 58 I HA 0.469 4.638 4.170 -0.001 0.000 0.287 58 I C -0.929 175.131 176.117 -0.096 0.000 1.008 58 I CA -0.881 60.382 61.300 -0.063 0.000 1.104 58 I CB 1.969 39.983 38.000 0.023 0.000 1.264 58 I HN 0.304 nan 8.210 nan 0.000 0.438 59 V N 6.604 126.442 119.914 -0.127 0.000 2.384 59 V HA 0.399 4.518 4.120 -0.001 0.000 0.287 59 V C -0.616 175.430 176.094 -0.080 0.000 1.020 59 V CA -0.502 61.759 62.300 -0.065 0.000 0.850 59 V CB 1.423 33.202 31.823 -0.072 0.000 0.987 59 V HN 0.399 nan 8.190 nan 0.000 0.436 60 F N 2.733 122.692 119.950 0.015 0.000 2.332 60 F HA 0.308 4.834 4.527 -0.003 0.000 0.368 60 F C 1.289 177.212 175.800 0.205 0.000 1.110 60 F CA -0.596 57.492 58.000 0.148 0.000 1.087 60 F CB 1.726 40.874 39.000 0.248 0.000 1.235 60 F HN 0.551 nan 8.300 nan 0.000 0.470 61 T N 0.932 115.691 114.554 0.341 0.000 3.467 61 T HA 0.537 4.886 4.350 -0.001 0.000 0.232 61 T C 0.602 175.534 174.700 0.386 0.000 0.876 61 T CA -0.009 62.275 62.100 0.307 0.000 0.939 61 T CB -0.698 68.338 68.868 0.281 0.000 1.165 61 T HN 1.028 nan 8.240 nan 0.000 0.615 62 G N 1.199 110.191 108.800 0.320 0.000 2.707 62 G HA2 0.095 4.054 3.960 -0.001 0.000 0.686 62 G HA3 0.095 4.054 3.960 -0.001 0.000 0.686 62 G C -0.579 174.312 174.900 -0.014 0.000 1.315 62 G CA -0.489 44.677 45.100 0.110 0.000 0.832 62 G HN 0.461 nan 8.290 nan 0.000 0.573 63 D N -1.076 119.167 120.400 -0.262 0.000 2.705 63 D HA -0.154 4.485 4.640 -0.001 0.000 0.240 63 D C 1.737 177.873 176.300 -0.273 0.000 1.137 63 D CA 1.277 55.096 54.000 -0.303 0.000 0.677 63 D CB -1.102 39.499 40.800 -0.331 0.000 1.049 63 D HN 0.692 nan 8.370 nan 0.000 0.427 64 L N -1.159 120.007 121.223 -0.096 0.000 2.068 64 L HA 0.096 4.435 4.340 -0.001 0.000 0.204 64 L C 1.425 178.177 176.870 -0.195 0.000 1.076 64 L CA 1.418 56.227 54.840 -0.052 0.000 0.753 64 L CB -0.145 41.934 42.059 0.033 0.000 0.910 64 L HN 0.281 nan 8.230 nan 0.000 0.439 65 A N -0.427 122.225 122.820 -0.281 0.000 2.318 65 A HA 0.222 4.541 4.320 -0.001 0.000 0.317 65 A C 0.220 177.683 177.584 -0.202 0.000 1.159 65 A CA -0.495 51.296 52.037 -0.410 0.000 0.799 65 A CB 1.238 19.663 19.000 -0.958 0.000 1.194 65 A HN 0.208 nan 8.150 nan 0.000 0.479 66 D N 1.406 121.748 120.400 -0.097 0.000 2.178 66 D HA -0.087 4.552 4.640 -0.001 0.000 0.201 66 D C 0.906 177.376 176.300 0.285 0.000 0.980 66 D CA 1.556 55.636 54.000 0.133 0.000 0.842 66 D CB 0.315 41.247 40.800 0.220 0.000 0.948 66 D HN 0.359 nan 8.370 nan 0.000 0.472 67 K N -1.027 119.437 120.400 0.107 0.000 2.676 67 K HA 0.283 4.603 4.320 -0.001 0.000 0.205 67 K C 0.570 177.184 176.600 0.023 0.000 1.084 67 K CA 0.335 56.686 56.287 0.107 0.000 1.057 67 K CB 0.923 33.478 32.500 0.092 0.000 0.791 67 K HN 0.137 nan 8.250 nan 0.000 0.484 68 G N 2.117 110.893 108.800 -0.040 0.000 2.283 68 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.280 68 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.280 68 G C -0.320 174.561 174.900 -0.031 0.000 1.029 68 G CA 0.343 45.445 45.100 0.002 0.000 0.840 68 G HN 0.422 nan 8.290 nan 0.000 0.505 69 E N 0.084 120.149 120.200 -0.225 0.000 2.290 69 E HA 0.236 4.585 4.350 -0.001 0.000 0.277 69 E C -1.074 175.386 176.600 -0.232 0.000 1.035 69 E CA -1.747 54.543 56.400 -0.184 0.000 0.873 69 E CB 1.015 30.605 29.700 -0.184 0.000 1.029 69 E HN 0.114 nan 8.360 nan 0.000 0.419 70 P HA -0.309 nan 4.420 nan 0.000 0.216 70 P C 1.040 178.050 177.300 -0.484 0.000 1.157 70 P CA 1.777 64.517 63.100 -0.600 0.000 0.880 70 P CB 0.166 31.203 31.700 -1.106 0.000 0.791 71 A N -0.405 122.203 122.820 -0.353 0.000 1.940 71 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 71 A C 2.318 179.784 177.584 -0.198 0.000 1.176 71 A CA 2.249 54.147 52.037 -0.233 0.000 0.631 71 A CB -1.576 17.323 19.000 -0.168 0.000 0.814 71 A HN 0.223 nan 8.150 nan 0.000 0.446 72 A N -1.393 121.272 122.820 -0.259 0.000 1.898 72 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 72 A C 2.065 179.465 177.584 -0.307 0.000 1.181 72 A CA 1.504 53.361 52.037 -0.299 0.000 0.620 72 A CB -0.752 18.008 19.000 -0.400 0.000 0.819 72 A HN 0.548 nan 8.150 nan 0.000 0.442 73 Y N 0.044 120.236 120.300 -0.181 0.000 2.181 73 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 73 Y C 2.626 178.436 175.900 -0.149 0.000 1.146 73 Y CA 1.459 59.442 58.100 -0.195 0.000 1.164 73 Y CB -0.439 37.937 38.460 -0.140 0.000 0.982 73 Y HN 0.229 nan 8.280 nan 0.000 0.515 74 R N 0.156 120.674 120.500 0.031 0.000 2.081 74 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 74 R C 2.269 178.568 176.300 -0.001 0.000 1.131 74 R CA 1.708 57.826 56.100 0.029 0.000 0.960 74 R CB -0.282 30.019 30.300 0.002 0.000 0.856 74 R HN 0.288 nan 8.270 nan 0.000 0.436 75 K N 0.832 121.207 120.400 -0.041 0.000 2.025 75 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 75 K C 2.090 178.674 176.600 -0.026 0.000 1.049 75 K CA 0.956 57.222 56.287 -0.036 0.000 0.933 75 K CB -0.150 32.314 32.500 -0.060 0.000 0.714 75 K HN -0.008 nan 8.250 nan 0.000 0.438 76 L N 1.877 123.064 121.223 -0.061 0.000 2.012 76 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 76 L C 2.478 179.350 176.870 0.003 0.000 1.073 76 L CA 1.795 56.598 54.840 -0.062 0.000 0.748 76 L CB -0.577 41.381 42.059 -0.168 0.000 0.891 76 L HN 0.194 nan 8.230 nan 0.000 0.431 77 R N -0.876 119.617 120.500 -0.011 0.000 2.081 77 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 77 R C 2.168 178.534 176.300 0.111 0.000 1.131 77 R CA 1.420 57.566 56.100 0.077 0.000 0.960 77 R CB -0.781 29.543 30.300 0.041 0.000 0.856 77 R HN 0.546 nan 8.270 nan 0.000 0.436 78 G N 0.656 109.498 108.800 0.071 0.000 2.432 78 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 78 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 78 G C 1.400 176.350 174.900 0.083 0.000 1.135 78 G CA 0.558 45.700 45.100 0.070 0.000 0.767 78 G HN 0.243 nan 8.290 nan 0.000 0.550 79 L N -0.199 121.071 121.223 0.079 0.000 2.095 79 L HA 0.037 4.376 4.340 -0.001 0.000 0.204 79 L C 2.786 179.746 176.870 0.149 0.000 1.080 79 L CA 0.338 55.229 54.840 0.085 0.000 0.759 79 L CB -0.147 41.940 42.059 0.046 0.000 0.914 79 L HN 0.095 nan 8.230 nan 0.000 0.439 80 V N -0.994 119.037 119.914 0.195 0.000 2.685 80 V HA -0.082 4.037 4.120 -0.001 0.000 0.244 80 V C 2.223 178.514 176.094 0.328 0.000 1.054 80 V CA 0.904 63.385 62.300 0.300 0.000 1.076 80 V CB -0.094 31.911 31.823 0.303 0.000 0.725 80 V HN 0.337 nan 8.190 nan 0.000 0.467 81 E N 0.512 120.867 120.200 0.258 0.000 2.058 81 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 81 E C -0.299 176.399 176.600 0.163 0.000 0.997 81 E CA 1.892 58.413 56.400 0.202 0.000 0.801 81 E CB -1.093 28.711 29.700 0.173 0.000 0.746 81 E HN 0.531 nan 8.360 nan 0.000 0.450 82 P HA -0.158 nan 4.420 nan 0.000 0.218 82 P C 1.185 178.582 177.300 0.161 0.000 1.149 82 P CA 0.881 64.061 63.100 0.134 0.000 0.817 82 P CB -0.105 31.670 31.700 0.125 0.000 0.785 83 F N 1.261 121.254 119.950 0.071 0.000 2.075 83 F HA -0.168 4.359 4.527 0.001 0.000 0.297 83 F C 2.201 178.036 175.800 0.059 0.000 1.113 83 F CA 1.717 59.758 58.000 0.070 0.000 1.218 83 F CB -1.031 38.027 39.000 0.096 0.000 0.984 83 F HN -0.116 nan 8.300 nan 0.000 0.472 84 A N 0.586 123.397 122.820 -0.015 0.000 1.902 84 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 84 A C 2.436 179.947 177.584 -0.121 0.000 1.181 84 A CA 2.034 53.991 52.037 -0.133 0.000 0.623 84 A CB -1.652 17.360 19.000 0.020 0.000 0.818 84 A HN 0.569 nan 8.150 nan 0.000 0.443 85 A N -1.022 121.776 122.820 -0.036 0.000 1.902 85 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 85 A C 2.151 179.702 177.584 -0.055 0.000 1.181 85 A CA 2.121 54.142 52.037 -0.027 0.000 0.623 85 A CB -0.547 18.461 19.000 0.013 0.000 0.818 85 A HN 0.542 nan 8.150 nan 0.000 0.443 86 Q N -0.835 118.926 119.800 -0.065 0.000 2.170 86 Q HA -0.078 4.261 4.340 -0.001 0.000 0.203 86 Q C 1.451 177.379 176.000 -0.121 0.000 0.976 86 Q CA 1.448 57.210 55.803 -0.068 0.000 0.858 86 Q CB -0.324 28.394 28.738 -0.034 0.000 0.907 86 Q HN 0.474 nan 8.270 nan 0.000 0.433 87 L N -1.071 120.020 121.223 -0.221 0.000 2.509 87 L HA 0.286 4.626 4.340 -0.001 0.000 0.222 87 L C 1.260 178.040 176.870 -0.149 0.000 1.123 87 L CA 1.107 55.807 54.840 -0.234 0.000 0.856 87 L CB -0.158 41.648 42.059 -0.422 0.000 0.985 87 L HN 0.382 nan 8.230 nan 0.000 0.456 88 G N -0.487 108.244 108.800 -0.116 0.000 2.176 88 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.252 88 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.252 88 G C 0.334 175.190 174.900 -0.074 0.000 1.024 88 G CA 0.241 45.296 45.100 -0.076 0.000 0.755 88 G HN 0.645 nan 8.290 nan 0.000 0.507 89 A N -0.391 122.371 122.820 -0.097 0.000 2.324 89 A HA 0.767 5.086 4.320 -0.001 0.000 0.330 89 A C 0.308 177.857 177.584 -0.059 0.000 1.165 89 A CA -0.522 51.465 52.037 -0.083 0.000 0.813 89 A CB 0.910 19.839 19.000 -0.118 0.000 1.197 89 A HN 0.412 nan 8.150 nan 0.000 0.484 90 E N 0.269 120.442 120.200 -0.044 0.000 2.390 90 E HA 0.280 4.629 4.350 -0.001 0.000 0.261 90 E C -1.202 175.358 176.600 -0.066 0.000 1.076 90 E CA -0.390 55.986 56.400 -0.040 0.000 0.905 90 E CB 1.115 30.800 29.700 -0.027 0.000 0.984 90 E HN 0.403 nan 8.360 nan 0.000 0.427 91 L N 2.829 123.997 121.223 -0.092 0.000 2.313 91 L HA 0.303 4.642 4.340 -0.001 0.000 0.283 91 L C -1.216 175.496 176.870 -0.264 0.000 1.013 91 L CA -0.704 54.007 54.840 -0.215 0.000 0.816 91 L CB 1.753 43.662 42.059 -0.250 0.000 1.236 91 L HN 0.232 nan 8.230 nan 0.000 0.419 92 V N 4.977 124.720 119.914 -0.285 0.000 2.407 92 V HA 0.385 4.504 4.120 -0.001 0.000 0.291 92 V C -0.911 175.115 176.094 -0.113 0.000 1.018 92 V CA -0.582 61.633 62.300 -0.142 0.000 0.842 92 V CB 1.169 32.968 31.823 -0.041 0.000 0.996 92 V HN 0.735 nan 8.190 nan 0.000 0.426 93 W N 3.531 124.906 121.300 0.125 0.000 2.496 93 W HA 0.768 5.426 4.660 -0.003 0.000 0.327 93 W C -0.485 176.088 176.519 0.090 0.000 1.086 93 W CA -0.818 56.594 57.345 0.113 0.000 1.222 93 W CB 1.860 31.337 29.460 0.029 0.000 1.304 93 W HN 0.299 nan 8.180 nan 0.000 0.547 94 V N 4.327 124.470 119.914 0.382 0.000 2.789 94 V HA 0.327 4.446 4.120 -0.001 0.000 0.311 94 V C 0.098 176.296 176.094 0.173 0.000 1.073 94 V CA -1.327 61.112 62.300 0.231 0.000 0.921 94 V CB 1.765 33.716 31.823 0.213 0.000 1.009 94 V HN 0.441 nan 8.190 nan 0.000 0.426 95 M N 2.905 122.564 119.600 0.097 0.000 2.228 95 M HA 0.380 4.859 4.480 -0.001 0.000 0.351 95 M C 0.633 176.908 176.300 -0.041 0.000 1.233 95 M CA 0.537 55.855 55.300 0.030 0.000 1.129 95 M CB 0.814 33.423 32.600 0.014 0.000 1.604 95 M HN 0.910 nan 8.290 nan 0.000 0.457 96 G N 2.084 110.764 108.800 -0.199 0.000 2.735 96 G HA2 0.349 4.309 3.960 -0.001 0.000 0.301 96 G HA3 0.349 4.309 3.960 -0.001 0.000 0.301 96 G C 0.724 175.500 174.900 -0.206 0.000 1.279 96 G CA -0.643 44.085 45.100 -0.620 0.000 1.019 96 G HN 0.743 nan 8.290 nan 0.000 0.497 97 N N -0.670 117.987 118.700 -0.072 0.000 2.289 97 N HA -0.172 4.567 4.740 -0.001 0.000 0.184 97 N C 1.149 176.678 175.510 0.030 0.000 1.016 97 N CA 1.304 54.412 53.050 0.096 0.000 0.872 97 N CB -0.364 38.305 38.487 0.302 0.000 0.973 97 N HN 0.644 nan 8.380 nan 0.000 0.433 98 H N 0.145 119.262 119.070 0.077 0.000 2.529 98 H HA 0.111 4.667 4.556 0.000 0.000 0.277 98 H C -0.112 175.235 175.328 0.032 0.000 0.999 98 H CA 0.275 56.389 56.048 0.109 0.000 1.256 98 H CB 0.288 30.111 29.762 0.100 0.000 1.402 98 H HN 0.309 nan 8.280 nan 0.000 0.566 99 D N 1.156 121.618 120.400 0.103 0.000 2.360 99 D HA 0.003 4.642 4.640 -0.001 0.000 0.242 99 D C 0.127 176.490 176.300 0.106 0.000 1.184 99 D CA 0.293 54.373 54.000 0.134 0.000 0.930 99 D CB 1.368 42.239 40.800 0.118 0.000 1.161 99 D HN 0.202 nan 8.370 nan 0.000 0.447 100 D N 0.543 121.044 120.400 0.169 0.000 2.408 100 D HA 0.117 4.756 4.640 -0.001 0.000 0.243 100 D C 0.812 177.119 176.300 0.011 0.000 1.075 100 D CA -0.469 53.582 54.000 0.084 0.000 0.832 100 D CB 1.064 41.934 40.800 0.117 0.000 1.162 100 D HN 0.215 nan 8.370 nan 0.000 0.515 101 R N 2.215 122.699 120.500 -0.027 0.000 2.091 101 R HA -0.171 4.169 4.340 -0.001 0.000 0.238 101 R C 1.967 178.210 176.300 -0.094 0.000 1.136 101 R CA 1.930 57.988 56.100 -0.070 0.000 0.959 101 R CB -0.033 30.231 30.300 -0.059 0.000 0.856 101 R HN 0.480 nan 8.270 nan 0.000 0.437 102 A N 1.063 123.849 122.820 -0.057 0.000 1.872 102 A HA -0.126 4.193 4.320 -0.001 0.000 0.214 102 A C 1.883 179.434 177.584 -0.055 0.000 1.187 102 A CA 1.132 53.136 52.037 -0.055 0.000 0.614 102 A CB -0.150 18.837 19.000 -0.021 0.000 0.826 102 A HN 0.152 nan 8.150 nan 0.000 0.442 103 E N -0.133 120.071 120.200 0.007 0.000 2.107 103 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 103 E C 2.041 178.523 176.600 -0.197 0.000 0.982 103 E CA 0.856 57.331 56.400 0.125 0.000 0.809 103 E CB -0.550 29.320 29.700 0.283 0.000 0.756 103 E HN 0.649 nan 8.360 nan 0.000 0.459 104 L N 0.947 121.825 121.223 -0.575 0.000 2.017 104 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 104 L C 2.647 179.207 176.870 -0.516 0.000 1.073 104 L CA 1.433 55.679 54.840 -0.990 0.000 0.745 104 L CB -0.044 41.588 42.059 -0.712 0.000 0.894 104 L HN 0.001 nan 8.230 nan 0.000 0.432 105 R N -0.281 120.032 120.500 -0.311 0.000 2.083 105 R HA -0.200 4.139 4.340 -0.001 0.000 0.237 105 R C 2.392 178.543 176.300 -0.250 0.000 1.137 105 R CA 1.952 57.916 56.100 -0.227 0.000 0.951 105 R CB -0.270 29.933 30.300 -0.163 0.000 0.851 105 R HN 0.387 nan 8.270 nan 0.000 0.434 106 K N -0.578 119.647 120.400 -0.291 0.000 2.002 106 K HA -0.122 4.197 4.320 -0.001 0.000 0.209 106 K C 1.826 178.088 176.600 -0.564 0.000 1.048 106 K CA 1.542 57.537 56.287 -0.485 0.000 0.930 106 K CB -0.055 32.015 32.500 -0.717 0.000 0.714 106 K HN 0.111 nan 8.250 nan 0.000 0.438 107 F N -0.638 119.200 119.950 -0.186 0.000 2.656 107 F HA 0.052 4.578 4.527 -0.001 0.000 0.291 107 F C 1.787 177.480 175.800 -0.178 0.000 1.122 107 F CA 0.054 57.975 58.000 -0.131 0.000 1.427 107 F CB 0.136 39.113 39.000 -0.037 0.000 1.125 107 F HN -0.085 nan 8.300 nan 0.000 0.583 108 L N -0.675 120.429 121.223 -0.198 0.000 2.316 108 L HA 0.198 4.538 4.340 -0.001 0.000 0.207 108 L C 1.476 178.225 176.870 -0.202 0.000 1.070 108 L CA 1.529 56.176 54.840 -0.323 0.000 0.820 108 L CB -0.167 41.471 42.059 -0.701 0.000 0.992 108 L HN 0.039 nan 8.230 nan 0.000 0.466 109 L N -1.787 119.328 121.223 -0.180 0.000 2.638 109 L HA 0.216 4.555 4.340 -0.001 0.000 0.232 109 L C -0.044 176.782 176.870 -0.073 0.000 1.099 109 L CA -0.080 54.711 54.840 -0.082 0.000 0.883 109 L CB 0.086 42.097 42.059 -0.079 0.000 1.136 109 L HN 0.070 nan 8.230 nan 0.000 0.492 110 D N 1.540 121.868 120.400 -0.120 0.000 2.772 110 D HA -0.174 4.466 4.640 -0.001 0.000 0.233 110 D C 0.178 176.410 176.300 -0.114 0.000 1.143 110 D CA 0.997 54.925 54.000 -0.121 0.000 0.700 110 D CB -0.826 39.934 40.800 -0.067 0.000 1.076 110 D HN 0.495 nan 8.370 nan 0.000 0.430 111 E N -0.686 119.434 120.200 -0.134 0.000 2.235 111 E HA 0.692 5.041 4.350 -0.001 0.000 0.265 111 E C 0.140 176.661 176.600 -0.132 0.000 0.940 111 E CA -0.943 55.391 56.400 -0.110 0.000 0.819 111 E CB 1.317 30.963 29.700 -0.091 0.000 1.206 111 E HN 0.176 nan 8.360 nan 0.000 0.409 112 A N 3.118 125.875 122.820 -0.104 0.000 2.540 112 A HA 0.165 4.485 4.320 -0.001 0.000 0.239 112 A C -2.055 175.466 177.584 -0.106 0.000 1.061 112 A CA -0.859 51.117 52.037 -0.101 0.000 0.758 112 A CB -0.532 18.423 19.000 -0.074 0.000 0.991 112 A HN 0.297 nan 8.150 nan 0.000 0.502 113 P HA 0.191 nan 4.420 nan 0.000 0.268 113 P C -0.373 176.885 177.300 -0.071 0.000 1.204 113 P CA 0.259 63.304 63.100 -0.093 0.000 0.768 113 P CB 1.114 32.768 31.700 -0.076 0.000 0.842 114 S N 2.773 118.431 115.700 -0.071 0.000 2.537 114 S HA 0.469 4.938 4.470 -0.001 0.000 0.270 114 S C 0.326 174.890 174.600 -0.060 0.000 1.142 114 S CA -0.681 57.481 58.200 -0.062 0.000 0.870 114 S CB 0.872 64.031 63.200 -0.069 0.000 1.112 114 S HN 0.153 nan 8.310 nan 0.000 0.466 115 M N 2.530 122.099 119.600 -0.051 0.000 2.431 115 M HA 0.340 4.820 4.480 -0.001 0.000 0.237 115 M C 0.833 177.099 176.300 -0.057 0.000 1.130 115 M CA -0.029 55.242 55.300 -0.048 0.000 1.002 115 M CB -0.824 31.755 32.600 -0.035 0.000 1.524 115 M HN 0.754 nan 8.290 nan 0.000 0.482 116 A N 2.054 124.833 122.820 -0.069 0.000 2.445 116 A HA 0.389 4.709 4.320 -0.001 0.000 0.242 116 A C -2.119 175.406 177.584 -0.098 0.000 1.075 116 A CA -0.793 51.193 52.037 -0.085 0.000 0.777 116 A CB -0.725 18.217 19.000 -0.097 0.000 1.013 116 A HN 0.142 nan 8.150 nan 0.000 0.493 117 P HA 0.050 nan 4.420 nan 0.000 0.265 117 P C -0.334 176.883 177.300 -0.138 0.000 1.187 117 P CA -0.049 62.983 63.100 -0.113 0.000 0.766 117 P CB 0.282 31.906 31.700 -0.126 0.000 0.820 118 L N 4.336 125.498 121.223 -0.101 0.000 2.384 118 L HA 0.175 4.514 4.340 -0.001 0.000 0.258 118 L C -0.543 176.264 176.870 -0.106 0.000 1.266 118 L CA 0.478 55.263 54.840 -0.092 0.000 1.162 118 L CB -1.206 40.826 42.059 -0.045 0.000 1.375 118 L HN 0.179 nan 8.230 nan 0.000 0.420 119 D N 4.483 124.743 120.400 -0.233 0.000 2.256 119 D HA 0.574 5.213 4.640 -0.001 0.000 0.240 119 D C -0.170 175.945 176.300 -0.309 0.000 1.062 119 D CA -0.284 53.502 54.000 -0.357 0.000 0.832 119 D CB 1.427 41.708 40.800 -0.865 0.000 1.135 119 D HN 0.290 nan 8.370 nan 0.000 0.484 120 R N 0.585 121.098 120.500 0.023 0.000 2.739 120 R HA 0.704 5.043 4.340 -0.001 0.000 0.271 120 R C -1.332 175.161 176.300 0.321 0.000 1.010 120 R CA -1.016 55.173 56.100 0.149 0.000 0.897 120 R CB 2.163 32.513 30.300 0.084 0.000 1.236 120 R HN 0.285 nan 8.270 nan 0.000 0.466 121 V N 0.837 120.906 119.914 0.259 0.000 2.925 121 V HA 0.788 4.907 4.120 -0.001 0.000 0.311 121 V C -0.964 175.189 176.094 0.097 0.000 1.104 121 V CA -0.423 61.984 62.300 0.178 0.000 0.954 121 V CB 1.819 33.736 31.823 0.157 0.000 1.022 121 V HN 1.068 nan 8.190 nan 0.000 0.427 122 C N 5.676 125.007 119.300 0.052 0.000 3.318 122 C HA 0.820 5.279 4.460 -0.001 0.000 0.322 122 C C -1.062 173.925 174.990 -0.004 0.000 1.398 122 C CA -0.882 58.151 59.018 0.027 0.000 1.339 122 C CB 1.785 29.541 27.740 0.025 0.000 1.668 122 C HN 0.830 nan 8.230 nan 0.000 0.462 123 M N 1.963 121.559 119.600 -0.008 0.000 2.364 123 M HA 0.547 5.027 4.480 -0.001 0.000 0.334 123 M C -0.770 175.516 176.300 -0.023 0.000 1.107 123 M CA -0.856 54.429 55.300 -0.026 0.000 0.988 123 M CB 1.389 33.982 32.600 -0.012 0.000 1.673 123 M HN 0.699 nan 8.290 nan 0.000 0.441 124 I N 3.261 123.801 120.570 -0.050 0.000 2.405 124 I HA 0.195 4.365 4.170 -0.001 0.000 0.280 124 I C -0.009 176.149 176.117 0.069 0.000 1.027 124 I CA -0.280 61.018 61.300 -0.003 0.000 1.161 124 I CB 0.773 38.755 38.000 -0.028 0.000 1.300 124 I HN 0.646 nan 8.210 nan 0.000 0.463 125 D N 4.709 125.165 120.400 0.095 0.000 3.771 125 D HA -0.254 4.385 4.640 -0.001 0.000 0.145 125 D C 1.503 177.856 176.300 0.087 0.000 0.892 125 D CA 2.083 56.155 54.000 0.120 0.000 1.080 125 D CB -0.799 40.122 40.800 0.203 0.000 0.498 125 D HN 0.701 nan 8.370 nan 0.000 0.499 126 G N -0.340 108.549 108.800 0.148 0.000 3.042 126 G HA2 0.309 4.268 3.960 -0.001 0.000 0.212 126 G HA3 0.309 4.268 3.960 -0.001 0.000 0.212 126 G C 0.282 175.159 174.900 -0.039 0.000 1.166 126 G CA 0.104 45.246 45.100 0.069 0.000 0.767 126 G HN 0.331 nan 8.290 nan 0.000 0.546 127 L N 0.974 122.075 121.223 -0.203 0.000 2.264 127 L HA 0.549 4.888 4.340 -0.001 0.000 0.289 127 L C 0.363 177.095 176.870 -0.230 0.000 1.044 127 L CA -1.061 53.543 54.840 -0.393 0.000 0.807 127 L CB 1.031 42.488 42.059 -1.003 0.000 1.192 127 L HN 0.028 nan 8.230 nan 0.000 0.425 128 R N 5.415 125.821 120.500 -0.156 0.000 2.357 128 R HA 0.583 4.923 4.340 -0.001 0.000 0.296 128 R C -1.170 175.072 176.300 -0.096 0.000 1.052 128 R CA -0.391 55.648 56.100 -0.102 0.000 0.988 128 R CB 0.616 30.870 30.300 -0.076 0.000 1.025 128 R HN 0.753 nan 8.270 nan 0.000 0.469 129 I N 6.295 126.827 120.570 -0.064 0.000 2.389 129 I HA 0.317 4.486 4.170 -0.001 0.000 0.288 129 I C -0.388 175.734 176.117 0.009 0.000 0.999 129 I CA -0.696 60.581 61.300 -0.039 0.000 1.129 129 I CB 1.856 39.831 38.000 -0.042 0.000 1.288 129 I HN 0.525 nan 8.210 nan 0.000 0.444 130 I N 6.674 127.259 120.570 0.025 0.000 2.378 130 I HA 0.355 4.524 4.170 -0.001 0.000 0.291 130 I C -0.416 175.775 176.117 0.123 0.000 0.992 130 I CA -0.863 60.491 61.300 0.090 0.000 1.154 130 I CB 2.053 40.080 38.000 0.045 0.000 1.315 130 I HN 0.181 nan 8.210 nan 0.000 0.448 131 V N 7.216 127.237 119.914 0.179 0.000 2.394 131 V HA 0.374 4.494 4.120 -0.001 0.000 0.282 131 V C -0.255 175.953 176.094 0.189 0.000 1.031 131 V CA -0.513 61.878 62.300 0.152 0.000 0.881 131 V CB 1.722 33.620 31.823 0.125 0.000 0.982 131 V HN 0.398 nan 8.190 nan 0.000 0.451 132 L N 4.187 125.504 121.223 0.157 0.000 2.342 132 L HA 0.672 5.011 4.340 -0.001 0.000 0.271 132 L C -0.555 176.373 176.870 0.097 0.000 1.008 132 L CA -0.099 54.831 54.840 0.150 0.000 0.818 132 L CB 2.030 44.193 42.059 0.174 0.000 1.296 132 L HN 0.614 nan 8.230 nan 0.000 0.427 133 D N 1.341 121.773 120.400 0.053 0.000 2.454 133 D HA 0.211 4.850 4.640 -0.001 0.000 0.225 133 D C 0.652 176.976 176.300 0.040 0.000 1.081 133 D CA 0.039 54.062 54.000 0.040 0.000 0.864 133 D CB 1.291 42.082 40.800 -0.014 0.000 1.040 133 D HN 0.698 nan 8.370 nan 0.000 0.517 134 T N -0.322 114.286 114.554 0.090 0.000 3.129 134 T HA 0.055 4.404 4.350 -0.001 0.000 0.251 134 T C 1.066 175.756 174.700 -0.018 0.000 1.117 134 T CA -0.265 61.868 62.100 0.055 0.000 1.034 134 T CB -0.204 68.752 68.868 0.147 0.000 0.968 134 T HN 0.280 nan 8.240 nan 0.000 0.526 135 S N 1.003 116.730 115.700 0.045 0.000 2.579 135 S HA 0.450 4.919 4.470 -0.001 0.000 0.275 135 S C -0.258 174.276 174.600 -0.109 0.000 1.345 135 S CA -0.705 57.494 58.200 -0.001 0.000 1.031 135 S CB 0.953 64.163 63.200 0.017 0.000 0.892 135 S HN 0.204 nan 8.310 nan 0.000 0.529 136 V N 3.956 123.771 119.914 -0.166 0.000 2.409 136 V HA 0.391 4.510 4.120 -0.001 0.000 0.290 136 V C -2.459 173.589 176.094 -0.076 0.000 1.017 136 V CA -1.945 60.252 62.300 -0.172 0.000 0.841 136 V CB 1.086 32.691 31.823 -0.364 0.000 1.003 136 V HN 0.797 nan 8.190 nan 0.000 0.426 137 P HA 0.171 nan 4.420 nan 0.000 0.262 137 P C 1.078 178.399 177.300 0.036 0.000 1.182 137 P CA 1.524 64.613 63.100 -0.019 0.000 0.761 137 P CB 0.560 32.253 31.700 -0.011 0.000 0.795 138 G N 1.084 109.840 108.800 -0.072 0.000 2.179 138 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.260 138 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.260 138 G C 0.000 174.665 174.900 -0.393 0.000 0.977 138 G CA 0.091 45.090 45.100 -0.168 0.000 0.641 138 G HN 0.684 nan 8.290 nan 0.000 0.533 139 H N -2.541 116.385 119.070 -0.239 0.000 2.946 139 H HA 0.734 5.290 4.556 -0.001 0.000 0.365 139 H C 0.558 175.631 175.328 -0.424 0.000 1.197 139 H CA -0.711 55.215 56.048 -0.202 0.000 1.131 139 H CB 1.234 30.930 29.762 -0.110 0.000 1.849 139 H HN 0.122 nan 8.280 nan 0.000 0.555 140 H N -0.426 118.748 119.070 0.173 0.000 3.046 140 H HA 0.014 4.570 4.556 -0.001 0.000 0.262 140 H C 0.446 175.948 175.328 0.290 0.000 1.044 140 H CA 0.067 56.232 56.048 0.195 0.000 1.209 140 H CB 0.666 30.540 29.762 0.186 0.000 1.507 140 H HN 0.637 nan 8.280 nan 0.000 0.507 141 H N 0.433 119.650 119.070 0.244 0.000 2.597 141 H HA 0.393 4.948 4.556 -0.002 0.000 0.370 141 H C 0.171 175.293 175.328 -0.344 0.000 1.281 141 H CA -0.099 55.989 56.048 0.068 0.000 1.422 141 H CB 0.879 30.665 29.762 0.040 0.000 1.524 141 H HN 0.090 nan 8.280 nan 0.000 0.607 142 G N -0.127 108.266 108.800 -0.678 0.000 2.371 142 G HA2 0.466 4.425 3.960 -0.001 0.000 0.326 142 G HA3 0.466 4.425 3.960 -0.001 0.000 0.326 142 G C -0.957 173.759 174.900 -0.307 0.000 1.127 142 G CA -0.667 43.845 45.100 -0.980 0.000 0.885 142 G HN 0.706 nan 8.290 nan 0.000 0.477 143 E N 0.254 120.300 120.200 -0.258 0.000 2.366 143 E HA 0.370 4.719 4.350 -0.001 0.000 0.278 143 E C -1.227 175.329 176.600 -0.074 0.000 0.923 143 E CA -0.623 55.719 56.400 -0.096 0.000 0.761 143 E CB 2.824 32.490 29.700 -0.057 0.000 1.231 143 E HN 0.358 nan 8.360 nan 0.000 0.443 144 I N 2.388 122.943 120.570 -0.025 0.000 2.410 144 I HA 0.361 4.530 4.170 -0.001 0.000 0.286 144 I C 0.046 176.171 176.117 0.013 0.000 1.009 144 I CA -0.678 60.625 61.300 0.004 0.000 1.111 144 I CB 1.329 39.350 38.000 0.035 0.000 1.262 144 I HN 0.233 nan 8.210 nan 0.000 0.443 145 R N 3.460 123.965 120.500 0.007 0.000 2.734 145 R HA 0.248 4.587 4.340 -0.001 0.000 0.266 145 R C 1.361 177.680 176.300 0.032 0.000 1.044 145 R CA 0.172 56.278 56.100 0.009 0.000 1.128 145 R CB 0.484 30.782 30.300 -0.003 0.000 1.010 145 R HN 0.820 nan 8.270 nan 0.000 0.461 146 A N 1.600 124.437 122.820 0.029 0.000 1.917 146 A HA -0.262 4.058 4.320 -0.001 0.000 0.219 146 A C 2.186 179.802 177.584 0.054 0.000 1.182 146 A CA 2.294 54.354 52.037 0.039 0.000 0.633 146 A CB -0.884 18.134 19.000 0.028 0.000 0.819 146 A HN 0.875 nan 8.150 nan 0.000 0.448 147 S N -0.427 115.301 115.700 0.046 0.000 2.382 147 S HA -0.267 4.202 4.470 -0.001 0.000 0.228 147 S C 1.938 176.602 174.600 0.108 0.000 1.027 147 S CA 1.482 59.718 58.200 0.060 0.000 0.991 147 S CB -0.603 62.613 63.200 0.027 0.000 0.823 147 S HN 0.717 nan 8.310 nan 0.000 0.469 148 Q N 0.886 120.742 119.800 0.093 0.000 2.119 148 Q HA 0.114 4.453 4.340 -0.001 0.000 0.201 148 Q C 2.330 178.478 176.000 0.247 0.000 0.972 148 Q CA 1.304 57.204 55.803 0.162 0.000 0.847 148 Q CB -0.459 28.334 28.738 0.092 0.000 0.903 148 Q HN 0.536 nan 8.270 nan 0.000 0.433 149 L N -0.061 121.254 121.223 0.153 0.000 2.083 149 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 149 L C 2.391 179.331 176.870 0.116 0.000 1.083 149 L CA 1.116 56.032 54.840 0.127 0.000 0.752 149 L CB -0.763 41.348 42.059 0.087 0.000 0.899 149 L HN 0.342 nan 8.230 nan 0.000 0.433 150 G N -0.659 108.214 108.800 0.121 0.000 2.421 150 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.216 150 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.216 150 G C 1.269 176.246 174.900 0.129 0.000 1.171 150 G CA 0.584 45.745 45.100 0.101 0.000 0.775 150 G HN 0.512 nan 8.290 nan 0.000 0.543 151 W N 0.915 122.219 121.300 0.008 0.000 2.335 151 W HA -0.051 4.608 4.660 -0.002 0.000 0.311 151 W C 2.154 178.679 176.519 0.009 0.000 1.213 151 W CA 1.413 58.762 57.345 0.007 0.000 1.274 151 W CB -0.443 29.021 29.460 0.006 0.000 1.148 151 W HN 0.153 nan 8.180 nan 0.000 0.498 152 L N 1.705 122.921 121.223 -0.013 0.000 2.017 152 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 152 L C 2.519 179.254 176.870 -0.226 0.000 1.073 152 L CA 2.833 57.525 54.840 -0.247 0.000 0.745 152 L CB -1.537 40.546 42.059 0.040 0.000 0.894 152 L HN 0.092 nan 8.230 nan 0.000 0.432 153 A N -0.866 121.896 122.820 -0.096 0.000 1.902 153 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 153 A C 2.163 179.676 177.584 -0.118 0.000 1.181 153 A CA 1.896 53.885 52.037 -0.079 0.000 0.623 153 A CB -0.629 18.355 19.000 -0.027 0.000 0.818 153 A HN 0.617 nan 8.150 nan 0.000 0.443 154 E N -0.911 119.204 120.200 -0.142 0.000 2.072 154 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 154 E C 2.076 178.549 176.600 -0.211 0.000 0.985 154 E CA 1.209 57.523 56.400 -0.142 0.000 0.801 154 E CB -0.101 29.536 29.700 -0.104 0.000 0.750 154 E HN 0.662 nan 8.360 nan 0.000 0.452 155 E N 1.142 121.117 120.200 -0.375 0.000 2.077 155 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 155 E C 1.648 178.103 176.600 -0.241 0.000 0.989 155 E CA 0.994 57.160 56.400 -0.389 0.000 0.800 155 E CB -0.104 29.185 29.700 -0.684 0.000 0.746 155 E HN 0.204 nan 8.360 nan 0.000 0.452 156 L N -0.030 121.066 121.223 -0.212 0.000 2.599 156 L HA 0.183 4.523 4.340 -0.001 0.000 0.230 156 L C 2.047 178.861 176.870 -0.093 0.000 1.141 156 L CA 0.343 55.104 54.840 -0.133 0.000 0.877 156 L CB -0.314 41.680 42.059 -0.108 0.000 1.009 156 L HN 0.163 nan 8.230 nan 0.000 0.447 157 A N -0.072 122.691 122.820 -0.095 0.000 1.978 157 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 157 A C 1.337 178.889 177.584 -0.053 0.000 1.170 157 A CA 1.823 53.820 52.037 -0.065 0.000 0.636 157 A CB -0.546 18.416 19.000 -0.062 0.000 0.810 157 A HN 0.436 nan 8.150 nan 0.000 0.448 158 T N -2.773 111.746 114.554 -0.059 0.000 2.887 158 T HA 0.637 4.986 4.350 -0.001 0.000 0.288 158 T C -3.110 171.561 174.700 -0.049 0.000 1.021 158 T CA -2.174 59.898 62.100 -0.046 0.000 1.000 158 T CB 2.544 71.388 68.868 -0.040 0.000 1.034 158 T HN 0.062 nan 8.240 nan 0.000 0.467 159 P HA 0.559 nan 4.420 nan 0.000 0.278 159 P C -0.843 176.438 177.300 -0.033 0.000 1.258 159 P CA -0.603 62.477 63.100 -0.035 0.000 0.811 159 P CB 0.849 32.534 31.700 -0.024 0.000 1.063 160 A N 1.914 124.713 122.820 -0.035 0.000 2.295 160 A HA 0.536 4.855 4.320 -0.001 0.000 0.318 160 A C -1.575 175.998 177.584 -0.017 0.000 1.134 160 A CA -1.591 50.427 52.037 -0.031 0.000 0.827 160 A CB -0.369 18.602 19.000 -0.048 0.000 1.136 160 A HN 0.313 nan 8.150 nan 0.000 0.493 161 P HA -0.125 nan 4.420 nan 0.000 0.216 161 P C 0.264 177.580 177.300 0.026 0.000 1.153 161 P CA 1.388 64.497 63.100 0.015 0.000 0.858 161 P CB 0.223 31.939 31.700 0.027 0.000 0.789 162 D N -1.253 119.159 120.400 0.020 0.000 2.388 162 D HA 0.225 4.864 4.640 -0.001 0.000 0.221 162 D C 1.189 177.475 176.300 -0.023 0.000 1.133 162 D CA 0.482 54.500 54.000 0.030 0.000 0.831 162 D CB 0.277 41.126 40.800 0.082 0.000 0.962 162 D HN 0.077 nan 8.370 nan 0.000 0.502 163 G N 0.750 109.534 108.800 -0.027 0.000 2.645 163 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.239 163 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.239 163 G C -0.216 174.644 174.900 -0.066 0.000 1.331 163 G CA -0.369 44.710 45.100 -0.035 0.000 0.890 163 G HN 0.190 nan 8.290 nan 0.000 0.572 164 T N 0.570 115.093 114.554 -0.053 0.000 2.893 164 T HA 0.588 4.937 4.350 -0.001 0.000 0.293 164 T C -0.223 174.451 174.700 -0.044 0.000 1.027 164 T CA -0.540 61.524 62.100 -0.060 0.000 0.988 164 T CB 1.467 70.305 68.868 -0.050 0.000 1.043 164 T HN 0.642 nan 8.240 nan 0.000 0.461 165 I N 3.476 124.014 120.570 -0.055 0.000 2.354 165 I HA 0.414 4.583 4.170 -0.001 0.000 0.292 165 I C -0.463 175.642 176.117 -0.020 0.000 0.989 165 I CA -0.960 60.319 61.300 -0.035 0.000 1.188 165 I CB 1.273 39.238 38.000 -0.058 0.000 1.342 165 I HN 0.459 nan 8.210 nan 0.000 0.457 166 L N 6.829 128.052 121.223 -0.001 0.000 2.272 166 L HA 0.757 5.096 4.340 -0.001 0.000 0.289 166 L C -0.117 176.756 176.870 0.005 0.000 1.032 166 L CA -0.092 54.758 54.840 0.018 0.000 0.810 166 L CB 1.208 43.291 42.059 0.039 0.000 1.205 166 L HN 0.694 nan 8.230 nan 0.000 0.422 167 A N 6.147 128.978 122.820 0.019 0.000 2.318 167 A HA 0.832 5.152 4.320 -0.001 0.000 0.317 167 A C -1.282 176.337 177.584 0.059 0.000 1.159 167 A CA -0.449 51.590 52.037 0.004 0.000 0.799 167 A CB 0.753 19.750 19.000 -0.006 0.000 1.194 167 A HN 0.805 nan 8.150 nan 0.000 0.479 168 L N -1.165 120.097 121.223 0.065 0.000 2.630 168 L HA 0.646 4.985 4.340 -0.001 0.000 0.258 168 L C 0.406 177.366 176.870 0.150 0.000 1.072 168 L CA -0.558 54.350 54.840 0.112 0.000 0.885 168 L CB 0.432 42.547 42.059 0.093 0.000 1.502 168 L HN 0.617 nan 8.230 nan 0.000 0.406 169 H N -1.078 118.031 119.070 0.065 0.000 2.316 169 H HA 0.328 4.882 4.556 -0.002 0.000 0.314 169 H C -0.062 175.236 175.328 -0.049 0.000 1.057 169 H CA 1.120 57.176 56.048 0.013 0.000 1.402 169 H CB 0.103 29.844 29.762 -0.035 0.000 1.443 169 H HN 0.724 nan 8.280 nan 0.000 0.559 170 H N 2.391 121.387 119.070 -0.122 0.000 2.944 170 H HA 0.190 4.746 4.556 -0.000 0.000 0.278 170 H C -2.180 173.069 175.328 -0.131 0.000 1.083 170 H CA -1.953 53.954 56.048 -0.235 0.000 1.479 170 H CB 0.483 30.110 29.762 -0.224 0.000 1.486 170 H HN 0.393 nan 8.280 nan 0.000 0.493 171 P HA 0.089 nan 4.420 nan 0.000 0.279 171 P C -2.516 174.704 177.300 -0.134 0.000 1.239 171 P CA -2.043 61.011 63.100 -0.077 0.000 0.789 171 P CB 1.202 32.856 31.700 -0.077 0.000 0.933 172 P HA 0.197 nan 4.420 nan 0.000 0.220 172 P C -0.275 176.822 177.300 -0.339 0.000 1.806 172 P CA 0.109 62.883 63.100 -0.543 0.000 0.976 172 P CB -0.600 30.256 31.700 -1.407 0.000 1.952 173 I N -2.413 118.086 120.570 -0.119 0.000 2.994 173 I HA 0.723 4.892 4.170 -0.001 0.000 0.306 173 I C -2.957 173.177 176.117 0.029 0.000 1.195 173 I CA -3.302 57.992 61.300 -0.011 0.000 1.001 173 I CB 1.876 39.877 38.000 0.002 0.000 1.244 173 I HN -0.288 nan 8.210 nan 0.000 0.437 174 P HA 0.228 nan 4.420 nan 0.000 0.272 174 P C -0.820 176.537 177.300 0.096 0.000 1.223 174 P CA -0.192 62.952 63.100 0.074 0.000 0.784 174 P CB 0.882 32.627 31.700 0.075 0.000 0.923 175 S N 0.151 115.921 115.700 0.117 0.000 2.578 175 S HA 0.320 4.789 4.470 -0.001 0.000 0.301 175 S C 0.928 175.618 174.600 0.149 0.000 1.091 175 S CA -0.701 57.612 58.200 0.188 0.000 1.032 175 S CB 0.870 64.188 63.200 0.197 0.000 1.064 175 S HN 0.270 nan 8.310 nan 0.000 0.508 176 V N 2.627 122.635 119.914 0.157 0.000 3.461 176 V HA 0.424 4.543 4.120 -0.001 0.000 0.267 176 V C 0.204 176.289 176.094 -0.016 0.000 1.186 176 V CA 0.573 62.888 62.300 0.025 0.000 1.154 176 V CB -0.898 30.889 31.823 -0.060 0.000 0.802 176 V HN 0.612 nan 8.190 nan 0.000 0.474 177 L N 1.300 122.536 121.223 0.021 0.000 2.272 177 L HA 0.467 4.806 4.340 -0.001 0.000 0.289 177 L C 0.918 177.813 176.870 0.042 0.000 1.032 177 L CA -0.536 54.310 54.840 0.010 0.000 0.810 177 L CB 1.258 43.329 42.059 0.020 0.000 1.205 177 L HN 0.023 nan 8.230 nan 0.000 0.422 178 D N 2.148 122.562 120.400 0.024 0.000 2.123 178 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 178 D C 1.932 178.256 176.300 0.040 0.000 0.992 178 D CA 1.552 55.570 54.000 0.031 0.000 0.833 178 D CB 0.160 40.971 40.800 0.018 0.000 0.954 178 D HN 0.458 nan 8.370 nan 0.000 0.455 179 M N 0.361 119.982 119.600 0.035 0.000 2.267 179 M HA -0.051 4.428 4.480 -0.001 0.000 0.263 179 M C 2.134 178.471 176.300 0.062 0.000 1.063 179 M CA 0.590 55.914 55.300 0.039 0.000 1.090 179 M CB -1.003 31.612 32.600 0.024 0.000 1.392 179 M HN -0.014 nan 8.290 nan 0.000 0.422 180 A N 0.306 123.170 122.820 0.074 0.000 1.978 180 A HA -0.108 4.211 4.320 -0.001 0.000 0.220 180 A C 2.244 179.908 177.584 0.134 0.000 1.170 180 A CA 1.874 53.972 52.037 0.102 0.000 0.636 180 A CB -1.152 17.918 19.000 0.117 0.000 0.810 180 A HN 0.440 nan 8.150 nan 0.000 0.448 181 V N -1.228 118.748 119.914 0.104 0.000 2.568 181 V HA -0.220 3.900 4.120 -0.001 0.000 0.253 181 V C 2.363 178.521 176.094 0.106 0.000 1.072 181 V CA 2.665 65.023 62.300 0.098 0.000 1.084 181 V CB -2.223 29.640 31.823 0.067 0.000 0.676 181 V HN 0.707 nan 8.190 nan 0.000 0.469 182 T N 0.164 114.782 114.554 0.107 0.000 2.929 182 T HA -0.064 4.285 4.350 -0.001 0.000 0.271 182 T C 1.304 176.110 174.700 0.177 0.000 1.085 182 T CA 1.622 63.788 62.100 0.110 0.000 1.125 182 T CB -0.371 68.553 68.868 0.094 0.000 0.874 182 T HN 1.237 nan 8.240 nan 0.000 0.494 183 V N -0.860 119.204 119.914 0.250 0.000 3.111 183 V HA 0.400 4.520 4.120 -0.001 0.000 0.343 183 V C 0.214 176.592 176.094 0.472 0.000 1.417 183 V CA -1.022 61.517 62.300 0.400 0.000 1.142 183 V CB -0.659 31.453 31.823 0.482 0.000 1.114 183 V HN 0.648 nan 8.190 nan 0.000 0.520 184 E N 0.870 121.256 120.200 0.309 0.000 2.369 184 E HA 0.371 4.721 4.350 -0.001 0.000 0.255 184 E C -0.208 176.477 176.600 0.141 0.000 1.172 184 E CA -0.934 55.620 56.400 0.257 0.000 0.932 184 E CB 1.237 31.033 29.700 0.160 0.000 1.040 184 E HN 0.272 nan 8.360 nan 0.000 0.454 185 L N 1.766 123.032 121.223 0.072 0.000 2.477 185 L HA 0.127 4.466 4.340 -0.001 0.000 0.272 185 L C -0.135 176.734 176.870 -0.003 0.000 1.157 185 L CA 0.523 55.342 54.840 -0.036 0.000 0.889 185 L CB 0.003 42.036 42.059 -0.043 0.000 1.158 185 L HN 0.482 nan 8.230 nan 0.000 0.473 186 R N 3.404 123.910 120.500 0.010 0.000 2.500 186 R HA 0.191 4.531 4.340 -0.001 0.000 0.275 186 R C -0.001 176.309 176.300 0.016 0.000 1.051 186 R CA -0.528 55.583 56.100 0.018 0.000 1.088 186 R CB 0.393 30.704 30.300 0.018 0.000 1.063 186 R HN 0.742 nan 8.270 nan 0.000 0.511 187 D N 1.276 121.691 120.400 0.025 0.000 2.697 187 D HA -0.175 4.464 4.640 -0.001 0.000 0.238 187 D C 0.434 176.772 176.300 0.064 0.000 1.152 187 D CA 0.825 54.849 54.000 0.040 0.000 0.666 187 D CB -0.476 40.343 40.800 0.032 0.000 1.037 187 D HN 0.650 nan 8.370 nan 0.000 0.423 188 Q N -0.202 119.643 119.800 0.075 0.000 2.226 188 Q HA -0.090 4.249 4.340 -0.001 0.000 0.204 188 Q C 2.413 178.583 176.000 0.283 0.000 0.975 188 Q CA 1.541 57.420 55.803 0.127 0.000 0.866 188 Q CB -0.029 28.746 28.738 0.061 0.000 0.915 188 Q HN 0.581 nan 8.270 nan 0.000 0.440 189 A N 1.378 124.311 122.820 0.188 0.000 1.917 189 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 189 A C 2.321 179.978 177.584 0.122 0.000 1.182 189 A CA 1.814 53.938 52.037 0.144 0.000 0.633 189 A CB -0.877 18.173 19.000 0.083 0.000 0.819 189 A HN 0.428 nan 8.150 nan 0.000 0.448 190 A N -0.736 122.148 122.820 0.107 0.000 1.902 190 A HA -0.030 4.290 4.320 -0.001 0.000 0.217 190 A C 2.146 179.798 177.584 0.113 0.000 1.181 190 A CA 1.747 53.836 52.037 0.086 0.000 0.623 190 A CB -0.602 18.438 19.000 0.066 0.000 0.818 190 A HN 0.750 nan 8.150 nan 0.000 0.443 191 L N 0.137 121.462 121.223 0.170 0.000 2.046 191 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 191 L C 2.376 179.405 176.870 0.265 0.000 1.077 191 L CA 2.265 57.237 54.840 0.220 0.000 0.747 191 L CB -1.029 41.170 42.059 0.232 0.000 0.896 191 L HN 0.295 nan 8.230 nan 0.000 0.432 192 G N -0.768 108.209 108.800 0.294 0.000 2.440 192 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 192 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 192 G C 1.744 176.595 174.900 -0.082 0.000 1.154 192 G CA 0.758 45.800 45.100 -0.097 0.000 0.767 192 G HN 0.394 nan 8.290 nan 0.000 0.552 193 R N -0.330 120.165 120.500 -0.008 0.000 2.120 193 R HA -0.023 4.316 4.340 -0.001 0.000 0.234 193 R C 2.609 178.906 176.300 -0.006 0.000 1.123 193 R CA 1.106 57.197 56.100 -0.013 0.000 0.975 193 R CB -0.386 29.918 30.300 0.007 0.000 0.866 193 R HN 0.343 nan 8.270 nan 0.000 0.446 194 V N 1.144 121.071 119.914 0.022 0.000 2.379 194 V HA -0.163 3.956 4.120 -0.001 0.000 0.245 194 V C 2.202 178.300 176.094 0.007 0.000 1.044 194 V CA 1.450 63.762 62.300 0.020 0.000 1.036 194 V CB -0.266 31.583 31.823 0.043 0.000 0.664 194 V HN 0.273 nan 8.190 nan 0.000 0.453 195 L N -0.633 120.603 121.223 0.021 0.000 2.240 195 L HA 0.025 4.365 4.340 -0.001 0.000 0.211 195 L C 1.601 178.451 176.870 -0.032 0.000 1.106 195 L CA 0.371 55.220 54.840 0.014 0.000 0.793 195 L CB -0.285 41.821 42.059 0.079 0.000 0.927 195 L HN 0.202 nan 8.230 nan 0.000 0.446 196 R N 0.852 121.309 120.500 -0.071 0.000 2.502 196 R HA 0.062 4.402 4.340 -0.001 0.000 0.292 196 R C 0.995 177.264 176.300 -0.051 0.000 0.998 196 R CA 0.981 57.031 56.100 -0.085 0.000 1.056 196 R CB 0.133 30.371 30.300 -0.103 0.000 0.939 196 R HN 0.358 nan 8.270 nan 0.000 0.411 197 G N 2.682 111.456 108.800 -0.043 0.000 2.162 197 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 197 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 197 G C 0.260 175.145 174.900 -0.025 0.000 0.976 197 G CA 0.675 45.757 45.100 -0.030 0.000 0.655 197 G HN 0.819 nan 8.290 nan 0.000 0.533 198 T N -1.982 112.558 114.554 -0.024 0.000 2.814 198 T HA 0.501 4.851 4.350 -0.001 0.000 0.284 198 T C 1.075 175.765 174.700 -0.017 0.000 0.998 198 T CA 0.497 62.583 62.100 -0.024 0.000 0.935 198 T CB 1.274 70.126 68.868 -0.027 0.000 1.167 198 T HN 0.337 nan 8.240 nan 0.000 0.545 199 D N -0.393 119.994 120.400 -0.021 0.000 2.325 199 D HA 0.020 4.659 4.640 -0.001 0.000 0.234 199 D C 0.166 176.459 176.300 -0.011 0.000 1.122 199 D CA -0.333 53.658 54.000 -0.015 0.000 0.850 199 D CB -0.710 40.077 40.800 -0.021 0.000 0.921 199 D HN 0.279 nan 8.370 nan 0.000 0.513 200 V N 1.524 121.436 119.914 -0.005 0.000 2.425 200 V HA 0.062 4.181 4.120 -0.001 0.000 0.276 200 V C 1.537 177.645 176.094 0.024 0.000 1.017 200 V CA 0.036 62.341 62.300 0.008 0.000 1.062 200 V CB 0.448 32.285 31.823 0.023 0.000 0.997 200 V HN 0.098 nan 8.190 nan 0.000 0.476 201 R N 3.040 123.556 120.500 0.025 0.000 2.265 201 R HA 0.502 4.841 4.340 -0.001 0.000 0.194 201 R C 0.467 176.815 176.300 0.080 0.000 0.931 201 R CA 0.677 56.803 56.100 0.044 0.000 1.032 201 R CB 0.621 30.940 30.300 0.032 0.000 0.980 201 R HN 0.737 nan 8.270 nan 0.000 0.497 202 A N 0.908 123.775 122.820 0.078 0.000 2.566 202 A HA 0.515 4.834 4.320 -0.001 0.000 0.297 202 A C -1.291 176.330 177.584 0.062 0.000 1.059 202 A CA -0.671 51.436 52.037 0.116 0.000 0.691 202 A CB 1.247 20.369 19.000 0.203 0.000 1.282 202 A HN 0.074 nan 8.150 nan 0.000 0.401 203 I N 2.797 123.391 120.570 0.041 0.000 2.355 203 I HA 0.322 4.492 4.170 -0.001 0.000 0.288 203 I C -0.677 175.410 176.117 -0.050 0.000 0.999 203 I CA -0.323 60.983 61.300 0.009 0.000 1.163 203 I CB 1.328 39.348 38.000 0.034 0.000 1.316 203 I HN 0.499 nan 8.210 nan 0.000 0.454 204 L N 6.478 127.642 121.223 -0.098 0.000 2.289 204 L HA 0.818 5.157 4.340 -0.001 0.000 0.285 204 L C 0.219 177.024 176.870 -0.108 0.000 1.049 204 L CA -0.246 54.455 54.840 -0.232 0.000 0.804 204 L CB 1.333 43.048 42.059 -0.572 0.000 1.195 204 L HN 0.695 nan 8.230 nan 0.000 0.428 205 A N 2.019 124.862 122.820 0.038 0.000 2.564 205 A HA 0.954 5.273 4.320 -0.001 0.000 0.288 205 A C -0.308 177.350 177.584 0.123 0.000 1.164 205 A CA 0.121 52.195 52.037 0.061 0.000 0.712 205 A CB 1.695 20.682 19.000 -0.022 0.000 1.303 205 A HN 0.740 nan 8.150 nan 0.000 0.418 206 G N -2.149 106.641 108.800 -0.017 0.000 3.310 206 G HA2 0.499 4.459 3.960 -0.001 0.000 0.174 206 G HA3 0.499 4.459 3.960 -0.001 0.000 0.174 206 G C 0.301 175.070 174.900 -0.218 0.000 1.097 206 G CA 1.332 46.384 45.100 -0.081 0.000 0.795 206 G HN 2.119 nan 8.290 nan 0.000 0.670 207 H N -1.498 117.318 119.070 -0.424 0.000 4.796 207 H HA -0.184 4.372 4.556 -0.000 0.000 0.086 207 H C 1.786 177.118 175.328 0.006 0.000 0.585 207 H CA 2.161 57.977 56.048 -0.387 0.000 1.116 207 H CB -1.322 27.958 29.762 -0.804 0.000 0.488 207 H HN 0.202 nan 8.280 nan 0.000 0.720 208 L N 0.175 121.317 121.223 -0.136 0.000 2.341 208 L HA 0.031 4.370 4.340 -0.001 0.000 0.214 208 L C 0.916 177.792 176.870 0.010 0.000 1.115 208 L CA 1.175 55.897 54.840 -0.196 0.000 0.820 208 L CB -0.236 41.504 42.059 -0.531 0.000 0.944 208 L HN 0.546 nan 8.230 nan 0.000 0.452 209 H N -1.456 117.485 119.070 -0.215 0.000 2.820 209 H HA -0.229 4.325 4.556 -0.003 0.000 0.295 209 H C -0.751 174.572 175.328 -0.009 0.000 1.187 209 H CA 0.788 56.734 56.048 -0.169 0.000 1.144 209 H CB -1.965 27.632 29.762 -0.275 0.000 1.354 209 H HN 0.557 nan 8.280 nan 0.000 0.395 210 Y N -3.255 117.032 120.300 -0.023 0.000 2.625 210 Y HA 0.627 5.176 4.550 -0.003 0.000 0.338 210 Y C -0.660 175.210 175.900 -0.051 0.000 1.123 210 Y CA -1.252 56.827 58.100 -0.036 0.000 1.046 210 Y CB 0.964 39.416 38.460 -0.014 0.000 1.299 210 Y HN -0.059 nan 8.280 nan 0.000 0.464 211 S N 1.584 117.339 115.700 0.092 0.000 2.465 211 S HA 0.585 5.055 4.470 -0.001 0.000 0.279 211 S C -0.436 174.189 174.600 0.042 0.000 1.201 211 S CA -0.249 57.944 58.200 -0.012 0.000 1.053 211 S CB 0.880 64.086 63.200 0.009 0.000 0.953 211 S HN 0.778 nan 8.310 nan 0.000 0.488 212 T N 2.531 117.042 114.554 -0.071 0.000 2.885 212 T HA 0.602 4.951 4.350 -0.001 0.000 0.322 212 T C -1.895 172.775 174.700 -0.049 0.000 1.387 212 T CA -0.939 61.153 62.100 -0.014 0.000 1.041 212 T CB 0.954 69.817 68.868 -0.008 0.000 1.287 212 T HN 0.839 nan 8.240 nan 0.000 0.491 213 N N 1.312 120.007 118.700 -0.008 0.000 2.484 213 N HA 0.862 5.601 4.740 -0.001 0.000 0.269 213 N C -0.941 174.577 175.510 0.014 0.000 1.237 213 N CA -0.722 52.314 53.050 -0.023 0.000 0.838 213 N CB 1.925 40.394 38.487 -0.031 0.000 1.593 213 N HN 0.902 nan 8.380 nan 0.000 0.485 214 A N -0.087 122.744 122.820 0.018 0.000 2.588 214 A HA 0.856 5.176 4.320 -0.001 0.000 0.309 214 A C -1.139 176.484 177.584 0.065 0.000 1.173 214 A CA -0.278 51.788 52.037 0.048 0.000 0.631 214 A CB 0.579 19.615 19.000 0.060 0.000 1.364 214 A HN 1.112 nan 8.150 nan 0.000 0.526 215 T N -2.275 112.332 114.554 0.088 0.000 2.932 215 T HA 0.732 5.081 4.350 -0.001 0.000 0.289 215 T C -1.105 173.713 174.700 0.198 0.000 1.039 215 T CA -0.409 61.759 62.100 0.113 0.000 1.024 215 T CB 1.501 70.413 68.868 0.073 0.000 1.090 215 T HN 1.557 nan 8.240 nan 0.000 0.496 216 F N 3.812 123.772 119.950 0.016 0.000 2.579 216 F HA 0.443 4.970 4.527 -0.001 0.000 0.325 216 F C 0.545 176.355 175.800 0.016 0.000 1.162 216 F CA -1.119 56.891 58.000 0.017 0.000 0.946 216 F CB 1.239 40.249 39.000 0.018 0.000 1.211 216 F HN 1.002 nan 8.300 nan 0.000 0.447 217 V N 3.772 123.370 119.914 -0.526 0.000 5.043 217 V HA -0.125 3.994 4.120 -0.001 0.000 0.267 217 V C 0.875 176.860 176.094 -0.181 0.000 0.597 217 V CA 1.367 63.422 62.300 -0.409 0.000 0.703 217 V CB -2.206 29.269 31.823 -0.579 0.000 0.558 217 V HN 2.561 nan 8.190 nan 0.000 1.038 218 G N -0.275 108.474 108.800 -0.086 0.000 2.179 218 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.260 218 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.260 218 G C -0.008 174.895 174.900 0.006 0.000 0.977 218 G CA 0.174 45.257 45.100 -0.028 0.000 0.641 218 G HN 1.444 nan 8.290 nan 0.000 0.533 219 I N 1.878 122.464 120.570 0.026 0.000 2.336 219 I HA 0.348 4.517 4.170 -0.001 0.000 0.292 219 I C -2.141 174.034 176.117 0.097 0.000 0.991 219 I CA -2.617 58.723 61.300 0.066 0.000 1.227 219 I CB 1.841 39.893 38.000 0.086 0.000 1.366 219 I HN -0.180 nan 8.210 nan 0.000 0.466 220 P HA 0.071 nan 4.420 nan 0.000 0.267 220 P C -0.796 176.540 177.300 0.059 0.000 1.205 220 P CA -0.034 63.117 63.100 0.085 0.000 0.765 220 P CB 0.582 32.355 31.700 0.121 0.000 0.828 221 V N 3.163 123.092 119.914 0.025 0.000 2.459 221 V HA 0.459 4.578 4.120 -0.001 0.000 0.295 221 V C 0.274 176.293 176.094 -0.125 0.000 1.029 221 V CA -0.250 62.034 62.300 -0.027 0.000 0.874 221 V CB 1.658 33.483 31.823 0.004 0.000 0.985 221 V HN 0.498 nan 8.190 nan 0.000 0.438 222 S N 4.090 119.661 115.700 -0.216 0.000 2.596 222 S HA 0.626 5.095 4.470 -0.001 0.000 0.318 222 S C -0.860 173.700 174.600 -0.067 0.000 1.097 222 S CA -0.466 57.565 58.200 -0.282 0.000 1.080 222 S CB 1.283 64.001 63.200 -0.804 0.000 0.991 222 S HN 0.468 nan 8.310 nan 0.000 0.471 223 V N 4.980 124.842 119.914 -0.087 0.000 2.350 223 V HA 0.633 4.752 4.120 -0.001 0.000 0.276 223 V C 0.743 176.735 176.094 -0.171 0.000 1.028 223 V CA -0.673 61.571 62.300 -0.093 0.000 0.860 223 V CB 0.750 32.457 31.823 -0.193 0.000 0.990 223 V HN 1.018 nan 8.190 nan 0.000 0.453 224 A N 4.209 126.859 122.820 -0.283 0.000 2.388 224 A HA 0.577 4.896 4.320 -0.001 0.000 0.257 224 A C 0.713 178.116 177.584 -0.302 0.000 1.095 224 A CA 0.100 51.865 52.037 -0.453 0.000 0.791 224 A CB 0.729 19.152 19.000 -0.962 0.000 1.029 224 A HN 0.768 nan 8.150 nan 0.000 0.489 225 S N 0.110 115.665 115.700 -0.242 0.000 2.625 225 S HA 0.557 5.026 4.470 -0.001 0.000 0.258 225 S C 0.556 174.997 174.600 -0.266 0.000 1.256 225 S CA 0.138 58.212 58.200 -0.210 0.000 0.983 225 S CB 0.311 63.440 63.200 -0.118 0.000 1.032 225 S HN 1.576 nan 8.310 nan 0.000 0.572 226 A N 0.138 122.767 122.820 -0.318 0.000 2.294 226 A HA 0.545 4.864 4.320 -0.001 0.000 0.330 226 A C 1.146 178.600 177.584 -0.217 0.000 1.133 226 A CA 0.047 51.849 52.037 -0.392 0.000 0.836 226 A CB 0.612 19.108 19.000 -0.840 0.000 1.190 226 A HN 0.941 nan 8.150 nan 0.000 0.492 227 T N -2.663 111.806 114.554 -0.141 0.000 3.067 227 T HA -0.096 4.253 4.350 -0.001 0.000 0.257 227 T C 1.560 176.235 174.700 -0.043 0.000 1.105 227 T CA 1.479 63.538 62.100 -0.068 0.000 1.104 227 T CB -1.160 67.699 68.868 -0.016 0.000 0.925 227 T HN 0.960 nan 8.240 nan 0.000 0.498 228 C N 0.249 119.517 119.300 -0.052 0.000 2.611 228 C HA 0.598 5.057 4.460 -0.001 0.000 0.283 228 C C 0.810 175.863 174.990 0.105 0.000 1.340 228 C CA -0.491 58.542 59.018 0.025 0.000 1.716 228 C CB -1.142 26.639 27.740 0.069 0.000 2.134 228 C HN 0.685 nan 8.230 nan 0.000 0.526 229 Y N 0.748 121.039 120.300 -0.014 0.000 2.624 229 Y HA 0.661 5.208 4.550 -0.005 0.000 0.334 229 Y C -0.708 175.256 175.900 0.106 0.000 1.155 229 Y CA -0.377 57.738 58.100 0.024 0.000 1.046 229 Y CB 0.677 39.139 38.460 0.004 0.000 1.316 229 Y HN 0.354 nan 8.280 nan 0.000 0.457 230 T N -0.090 114.525 114.554 0.102 0.000 2.906 230 T HA 0.439 4.788 4.350 -0.001 0.000 0.295 230 T C -1.075 173.721 174.700 0.160 0.000 1.075 230 T CA -1.085 61.042 62.100 0.044 0.000 1.005 230 T CB 1.982 70.869 68.868 0.031 0.000 1.136 230 T HN 0.733 nan 8.240 nan 0.000 0.498 231 Q N 1.740 121.633 119.800 0.156 0.000 2.332 231 Q HA 0.219 4.558 4.340 -0.001 0.000 0.263 231 Q C -0.586 175.447 176.000 0.055 0.000 0.979 231 Q CA -0.093 55.786 55.803 0.127 0.000 0.885 231 Q CB 0.950 29.769 28.738 0.134 0.000 1.218 231 Q HN 0.710 nan 8.270 nan 0.000 0.405 232 D N 2.710 123.128 120.400 0.031 0.000 2.339 232 D HA 0.086 4.725 4.640 -0.001 0.000 0.241 232 D C 0.019 176.285 176.300 -0.056 0.000 1.183 232 D CA -0.361 53.637 54.000 -0.003 0.000 0.859 232 D CB 0.694 41.498 40.800 0.007 0.000 1.067 232 D HN 0.251 nan 8.370 nan 0.000 0.484 233 L N 3.500 124.671 121.223 -0.087 0.000 2.645 233 L HA 0.081 4.420 4.340 -0.001 0.000 0.234 233 L C 2.001 178.821 176.870 -0.084 0.000 1.165 233 L CA 0.516 55.274 54.840 -0.137 0.000 0.944 233 L CB -0.337 41.601 42.059 -0.202 0.000 1.149 233 L HN 0.503 nan 8.230 nan 0.000 0.446 234 T N -5.407 109.115 114.554 -0.053 0.000 3.092 234 T HA 0.178 4.528 4.350 -0.001 0.000 0.258 234 T C 0.659 175.340 174.700 -0.033 0.000 1.031 234 T CA -0.205 61.873 62.100 -0.037 0.000 0.925 234 T CB -0.092 68.762 68.868 -0.024 0.000 1.036 234 T HN -0.067 nan 8.240 nan 0.000 0.544 235 V N 2.690 122.581 119.914 -0.038 0.000 2.901 235 V HA 0.499 4.618 4.120 -0.001 0.000 0.307 235 V C 0.977 177.054 176.094 -0.029 0.000 1.084 235 V CA -0.424 61.857 62.300 -0.030 0.000 1.184 235 V CB -0.166 31.638 31.823 -0.031 0.000 0.941 235 V HN 0.772 nan 8.190 nan 0.000 0.493 236 A N 6.231 129.038 122.820 -0.022 0.000 2.591 236 A HA 0.398 4.717 4.320 -0.001 0.000 0.244 236 A C 0.881 178.452 177.584 -0.022 0.000 1.031 236 A CA 0.488 52.513 52.037 -0.019 0.000 0.767 236 A CB -0.539 18.452 19.000 -0.015 0.000 0.942 236 A HN 2.127 nan 8.150 nan 0.000 0.514 237 A N 2.495 125.303 122.820 -0.021 0.000 2.566 237 A HA 0.468 4.787 4.320 -0.001 0.000 0.245 237 A C 1.782 179.357 177.584 -0.016 0.000 1.056 237 A CA 0.993 53.018 52.037 -0.021 0.000 0.757 237 A CB -0.694 18.296 19.000 -0.017 0.000 0.979 237 A HN 2.812 nan 8.150 nan 0.000 0.508 238 G N 1.492 110.282 108.800 -0.016 0.000 2.234 238 G HA2 0.011 3.970 3.960 -0.001 0.000 0.235 238 G HA3 0.011 3.970 3.960 -0.001 0.000 0.235 238 G C 0.910 175.804 174.900 -0.010 0.000 0.997 238 G CA 0.440 45.534 45.100 -0.009 0.000 0.623 238 G HN 1.934 nan 8.290 nan 0.000 0.514 239 G N -1.256 107.535 108.800 -0.015 0.000 2.642 239 G HA2 0.732 4.692 3.960 -0.001 0.000 0.291 239 G HA3 0.732 4.692 3.960 -0.001 0.000 0.291 239 G C -0.428 174.462 174.900 -0.017 0.000 1.345 239 G CA 0.571 45.662 45.100 -0.014 0.000 1.043 239 G HN 1.111 nan 8.290 nan 0.000 0.528 240 T N -1.304 113.242 114.554 -0.013 0.000 3.041 240 T HA 0.614 4.964 4.350 -0.001 0.000 0.321 240 T C -1.278 173.420 174.700 -0.003 0.000 1.184 240 T CA -0.710 61.385 62.100 -0.008 0.000 1.050 240 T CB 1.365 70.234 68.868 0.001 0.000 1.159 240 T HN 0.632 nan 8.240 nan 0.000 0.469 241 R N 2.797 123.302 120.500 0.009 0.000 2.531 241 R HA 0.555 4.895 4.340 -0.001 0.000 0.293 241 R C 0.004 176.341 176.300 0.061 0.000 1.124 241 R CA -0.555 55.555 56.100 0.017 0.000 0.945 241 R CB 1.118 31.421 30.300 0.004 0.000 1.195 241 R HN 0.848 nan 8.270 nan 0.000 0.433 242 G N 2.773 111.628 108.800 0.091 0.000 2.503 242 G HA2 0.471 4.430 3.960 -0.001 0.000 0.257 242 G HA3 0.471 4.430 3.960 -0.001 0.000 0.257 242 G C -0.799 174.185 174.900 0.140 0.000 1.214 242 G CA -0.477 44.760 45.100 0.228 0.000 0.839 242 G HN 0.628 nan 8.290 nan 0.000 0.559 243 R N 0.063 120.699 120.500 0.227 0.000 2.707 243 R HA 0.431 4.770 4.340 -0.001 0.000 0.272 243 R C -1.440 174.949 176.300 0.148 0.000 1.011 243 R CA -1.071 55.102 56.100 0.122 0.000 0.893 243 R CB 0.987 31.332 30.300 0.074 0.000 1.233 243 R HN 0.296 nan 8.270 nan 0.000 0.464 244 D N 0.685 121.134 120.400 0.082 0.000 2.508 244 D HA 0.466 5.105 4.640 -0.001 0.000 0.224 244 D C -0.589 175.743 176.300 0.052 0.000 1.171 244 D CA 0.737 54.780 54.000 0.071 0.000 1.006 244 D CB 0.144 40.964 40.800 0.034 0.000 1.073 244 D HN 0.809 nan 8.370 nan 0.000 0.513 245 G N 0.661 109.498 108.800 0.060 0.000 2.411 245 G HA2 0.535 4.494 3.960 -0.001 0.000 0.295 245 G HA3 0.535 4.494 3.960 -0.001 0.000 0.295 245 G C -0.046 174.875 174.900 0.034 0.000 1.542 245 G CA 0.066 45.188 45.100 0.038 0.000 0.814 245 G HN 0.808 nan 8.290 nan 0.000 0.557 246 A N -0.672 122.159 122.820 0.019 0.000 2.861 246 A HA -0.169 4.151 4.320 -0.001 0.000 0.261 246 A C 0.830 178.411 177.584 -0.004 0.000 1.351 246 A CA 2.369 54.413 52.037 0.011 0.000 0.904 246 A CB -2.168 16.844 19.000 0.019 0.000 1.076 246 A HN 1.386 nan 8.150 nan 0.000 0.729 247 Q N -0.935 118.860 119.800 -0.009 0.000 2.454 247 Q HA 0.555 4.894 4.340 -0.001 0.000 0.247 247 Q C 0.988 176.963 176.000 -0.042 0.000 1.028 247 Q CA 1.173 56.955 55.803 -0.034 0.000 0.910 247 Q CB 0.705 29.428 28.738 -0.026 0.000 1.276 247 Q HN 1.540 nan 8.270 nan 0.000 0.489 248 G N -1.327 107.433 108.800 -0.066 0.000 2.392 248 G HA2 0.428 4.388 3.960 -0.001 0.000 0.260 248 G HA3 0.428 4.388 3.960 -0.001 0.000 0.260 248 G C -1.256 173.584 174.900 -0.099 0.000 1.226 248 G CA -0.245 44.816 45.100 -0.066 0.000 0.913 248 G HN 1.133 nan 8.290 nan 0.000 0.483 249 C N -1.936 117.303 119.300 -0.102 0.000 3.275 249 C HA 0.937 5.396 4.460 -0.001 0.000 0.373 249 C C -0.834 174.077 174.990 -0.131 0.000 1.934 249 C CA -1.167 57.762 59.018 -0.150 0.000 1.228 249 C CB 1.060 28.711 27.740 -0.149 0.000 2.317 249 C HN 0.815 nan 8.230 nan 0.000 0.437 250 N N 0.007 118.615 118.700 -0.153 0.000 2.362 250 N HA 0.800 5.540 4.740 -0.001 0.000 0.299 250 N C -1.496 174.027 175.510 0.022 0.000 1.170 250 N CA -0.364 52.647 53.050 -0.064 0.000 0.825 250 N CB 1.627 40.067 38.487 -0.078 0.000 1.299 250 N HN 0.857 nan 8.380 nan 0.000 0.502 251 L N 1.042 122.294 121.223 0.050 0.000 2.341 251 L HA 0.641 4.980 4.340 -0.001 0.000 0.278 251 L C -1.383 175.546 176.870 0.099 0.000 1.005 251 L CA -0.676 54.208 54.840 0.074 0.000 0.818 251 L CB 1.552 43.631 42.059 0.032 0.000 1.259 251 L HN 0.272 nan 8.230 nan 0.000 0.418 252 V N 4.408 124.406 119.914 0.139 0.000 2.448 252 V HA 0.444 4.563 4.120 -0.001 0.000 0.295 252 V C -0.992 175.209 176.094 0.179 0.000 1.025 252 V CA -0.603 61.745 62.300 0.080 0.000 0.859 252 V CB 1.250 33.114 31.823 0.068 0.000 0.988 252 V HN 0.677 nan 8.190 nan 0.000 0.431 253 H N 2.645 121.644 119.070 -0.119 0.000 2.587 253 H HA 0.553 5.108 4.556 -0.001 0.000 0.325 253 H C -0.515 174.681 175.328 -0.221 0.000 1.012 253 H CA -0.576 55.358 56.048 -0.189 0.000 1.213 253 H CB 1.850 31.532 29.762 -0.134 0.000 1.431 253 H HN 0.409 nan 8.280 nan 0.000 0.492 254 V N 6.018 125.833 119.914 -0.164 0.000 2.348 254 V HA 0.194 4.313 4.120 -0.001 0.000 0.270 254 V C -0.309 175.676 176.094 -0.182 0.000 1.037 254 V CA -0.522 61.742 62.300 -0.060 0.000 0.872 254 V CB -0.505 31.355 31.823 0.061 0.000 1.002 254 V HN 0.632 nan 8.190 nan 0.000 0.464 255 Y N 5.537 125.867 120.300 0.050 0.000 2.545 255 Y HA 0.362 4.911 4.550 -0.002 0.000 0.324 255 Y C -1.202 174.732 175.900 0.056 0.000 1.220 255 Y CA -2.052 56.075 58.100 0.045 0.000 1.290 255 Y CB 0.605 39.088 38.460 0.039 0.000 1.355 255 Y HN 0.375 nan 8.280 nan 0.000 0.516 256 P HA -0.143 nan 4.420 nan 0.000 0.218 256 P C 0.107 177.484 177.300 0.127 0.000 1.148 256 P CA 1.878 65.061 63.100 0.139 0.000 0.822 256 P CB 0.334 32.103 31.700 0.115 0.000 0.784 257 D N -3.301 117.188 120.400 0.149 0.000 2.500 257 D HA 0.143 4.782 4.640 -0.001 0.000 0.217 257 D C 0.410 176.769 176.300 0.098 0.000 1.159 257 D CA 0.534 54.597 54.000 0.104 0.000 0.828 257 D CB 0.916 41.770 40.800 0.089 0.000 1.039 257 D HN 0.076 nan 8.370 nan 0.000 0.512 258 T N -0.434 114.199 114.554 0.131 0.000 2.786 258 T HA 0.411 4.760 4.350 -0.001 0.000 0.316 258 T C -1.936 172.856 174.700 0.154 0.000 1.503 258 T CA -0.467 61.694 62.100 0.102 0.000 1.019 258 T CB 1.699 70.584 68.868 0.029 0.000 1.415 258 T HN -0.295 nan 8.240 nan 0.000 0.496 259 V N 2.865 122.834 119.914 0.092 0.000 2.487 259 V HA 0.638 4.757 4.120 -0.001 0.000 0.298 259 V C -0.283 175.773 176.094 -0.064 0.000 1.028 259 V CA -0.689 61.629 62.300 0.031 0.000 0.860 259 V CB 1.654 33.462 31.823 -0.024 0.000 0.991 259 V HN 0.746 nan 8.190 nan 0.000 0.427 260 V N 4.788 124.671 119.914 -0.052 0.000 2.435 260 V HA 0.489 4.608 4.120 -0.001 0.000 0.290 260 V C -0.365 175.557 176.094 -0.287 0.000 1.030 260 V CA -0.622 61.626 62.300 -0.086 0.000 0.881 260 V CB 1.367 33.221 31.823 0.052 0.000 0.983 260 V HN 0.812 nan 8.190 nan 0.000 0.445 261 H N 2.365 121.463 119.070 0.046 0.000 2.466 261 H HA 0.621 5.176 4.556 -0.002 0.000 0.338 261 H C -0.693 174.633 175.328 -0.004 0.000 1.091 261 H CA -0.417 55.653 56.048 0.037 0.000 1.207 261 H CB 2.076 31.870 29.762 0.053 0.000 1.466 261 H HN 0.581 nan 8.280 nan 0.000 0.493 262 S N 1.896 117.638 115.700 0.071 0.000 2.538 262 S HA 0.256 4.726 4.470 -0.001 0.000 0.288 262 S C -0.033 174.573 174.600 0.009 0.000 1.108 262 S CA -0.789 57.418 58.200 0.011 0.000 0.971 262 S CB 2.272 65.436 63.200 -0.059 0.000 1.041 262 S HN 0.282 nan 8.310 nan 0.000 0.483 263 V N 3.765 123.679 119.914 -0.001 0.000 2.488 263 V HA 0.324 4.443 4.120 -0.001 0.000 0.277 263 V C -0.231 175.852 176.094 -0.018 0.000 1.046 263 V CA -0.157 62.133 62.300 -0.017 0.000 0.986 263 V CB 0.457 32.272 31.823 -0.014 0.000 0.989 263 V HN 0.741 nan 8.190 nan 0.000 0.475 264 I N 8.000 128.554 120.570 -0.026 0.000 2.347 264 I HA 0.318 4.487 4.170 -0.001 0.000 0.283 264 I C -2.270 173.833 176.117 -0.023 0.000 1.058 264 I CA -1.776 59.514 61.300 -0.017 0.000 1.202 264 I CB 1.371 39.364 38.000 -0.010 0.000 1.386 264 I HN 0.452 nan 8.210 nan 0.000 0.475 265 P HA 0.150 nan 4.420 nan 0.000 0.272 265 P C -0.095 177.198 177.300 -0.011 0.000 1.240 265 P CA -0.507 62.585 63.100 -0.015 0.000 0.791 265 P CB 0.618 32.315 31.700 -0.006 0.000 0.978 266 L N 0.617 121.833 121.223 -0.013 0.000 2.593 266 L HA 0.026 4.365 4.340 -0.001 0.000 0.287 266 L C 1.554 178.423 176.870 -0.001 0.000 1.243 266 L CA 0.244 55.078 54.840 -0.009 0.000 0.890 266 L CB -0.659 41.394 42.059 -0.009 0.000 1.134 266 L HN 0.505 nan 8.230 nan 0.000 0.502 267 G N 1.494 110.295 108.800 0.003 0.000 2.636 267 G HA2 0.495 4.454 3.960 -0.001 0.000 0.246 267 G HA3 0.495 4.454 3.960 -0.001 0.000 0.246 267 G C 0.224 175.125 174.900 0.003 0.000 1.216 267 G CA 0.421 45.526 45.100 0.007 0.000 0.854 267 G HN 1.084 nan 8.290 nan 0.000 0.572 268 G N -1.586 107.216 108.800 0.003 0.000 2.316 268 G HA2 0.613 4.572 3.960 -0.001 0.000 0.349 268 G HA3 0.613 4.572 3.960 -0.001 0.000 0.349 268 G C 0.159 175.059 174.900 0.001 0.000 1.274 268 G CA 0.458 45.556 45.100 -0.002 0.000 1.018 268 G HN 2.822 nan 8.290 nan 0.000 0.486 269 G N -1.141 107.658 108.800 -0.002 0.000 2.719 269 G HA2 0.400 4.359 3.960 -0.001 0.000 0.686 269 G HA3 0.400 4.359 3.960 -0.001 0.000 0.686 269 G C -0.334 174.565 174.900 -0.001 0.000 1.201 269 G CA 0.318 45.419 45.100 0.000 0.000 0.768 269 G HN 1.194 nan 8.290 nan 0.000 0.629 270 E N 0.768 120.968 120.200 -0.001 0.000 2.413 270 E HA 0.300 4.649 4.350 -0.001 0.000 0.263 270 E C 1.145 177.749 176.600 0.006 0.000 1.015 270 E CA 0.262 56.661 56.400 -0.002 0.000 0.916 270 E CB 0.411 30.111 29.700 -0.001 0.000 0.947 270 E HN 0.572 nan 8.360 nan 0.000 0.440 271 T N 1.655 116.213 114.554 0.006 0.000 2.928 271 T HA 0.177 4.526 4.350 -0.001 0.000 0.305 271 T C 0.156 174.874 174.700 0.030 0.000 1.035 271 T CA -0.173 61.943 62.100 0.025 0.000 1.145 271 T CB 0.381 69.266 68.868 0.029 0.000 0.963 271 T HN 0.114 nan 8.240 nan 0.000 0.545 272 V N 3.130 123.067 119.914 0.039 0.000 2.487 272 V HA 0.753 4.872 4.120 -0.001 0.000 0.298 272 V C 0.745 176.864 176.094 0.042 0.000 1.028 272 V CA 0.091 62.411 62.300 0.034 0.000 0.860 272 V CB 0.902 32.740 31.823 0.025 0.000 0.991 272 V HN 1.336 nan 8.190 nan 0.000 0.427 273 G N 4.614 113.437 108.800 0.038 0.000 2.693 273 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.226 273 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.226 273 G C -0.139 174.796 174.900 0.058 0.000 1.354 273 G CA -0.233 44.891 45.100 0.039 0.000 0.873 273 G HN 0.791 nan 8.290 nan 0.000 0.562 274 T N 0.985 115.571 114.554 0.053 0.000 2.806 274 T HA 0.470 4.819 4.350 -0.001 0.000 0.290 274 T C 0.053 174.812 174.700 0.100 0.000 0.966 274 T CA 0.213 62.355 62.100 0.069 0.000 1.060 274 T CB 1.003 69.890 68.868 0.032 0.000 0.927 274 T HN 0.863 nan 8.240 nan 0.000 0.485 275 F N 5.104 125.058 119.950 0.007 0.000 2.504 275 F HA 0.426 4.953 4.527 0.001 0.000 0.369 275 F C -0.455 175.351 175.800 0.010 0.000 1.082 275 F CA -0.762 57.243 58.000 0.009 0.000 1.216 275 F CB 0.377 39.382 39.000 0.009 0.000 1.108 275 F HN 0.223 nan 8.300 nan 0.000 0.554 276 V N 6.964 126.405 119.914 -0.788 0.000 2.347 276 V HA 0.266 4.385 4.120 -0.001 0.000 0.280 276 V C 0.056 175.505 176.094 -1.075 0.000 1.021 276 V CA -0.606 61.270 62.300 -0.707 0.000 0.847 276 V CB 0.807 32.439 31.823 -0.319 0.000 0.990 276 V HN 0.943 nan 8.190 nan 0.000 0.444 277 S N 5.707 120.875 115.700 -0.885 0.000 2.584 277 S HA 0.269 4.738 4.470 -0.001 0.000 0.270 277 S C -1.497 172.975 174.600 -0.214 0.000 1.346 277 S CA -0.710 57.216 58.200 -0.458 0.000 1.018 277 S CB 0.996 64.148 63.200 -0.080 0.000 0.899 277 S HN 0.508 nan 8.310 nan 0.000 0.542 278 P HA -0.010 nan 4.420 nan 0.000 0.216 278 P C 1.690 178.971 177.300 -0.032 0.000 1.153 278 P CA 1.742 64.820 63.100 -0.037 0.000 0.858 278 P CB -0.494 31.212 31.700 0.011 0.000 0.789 279 G N -0.388 108.400 108.800 -0.020 0.000 2.402 279 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.216 279 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.216 279 G C 1.541 176.425 174.900 -0.027 0.000 1.162 279 G CA 0.547 45.640 45.100 -0.012 0.000 0.777 279 G HN 0.303 nan 8.290 nan 0.000 0.539 280 Q N 0.148 119.917 119.800 -0.052 0.000 2.119 280 Q HA 0.058 4.397 4.340 -0.001 0.000 0.201 280 Q C 2.986 178.948 176.000 -0.063 0.000 0.972 280 Q CA 1.150 56.916 55.803 -0.061 0.000 0.847 280 Q CB -0.228 28.452 28.738 -0.097 0.000 0.903 280 Q HN 0.475 nan 8.270 nan 0.000 0.433 281 A N 1.256 124.028 122.820 -0.079 0.000 1.902 281 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 281 A C 1.985 179.553 177.584 -0.027 0.000 1.181 281 A CA 1.225 53.225 52.037 -0.061 0.000 0.623 281 A CB -0.353 18.605 19.000 -0.069 0.000 0.818 281 A HN 0.198 nan 8.150 nan 0.000 0.443 282 R N -0.992 119.497 120.500 -0.017 0.000 2.081 282 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 282 R C 2.536 178.838 176.300 0.004 0.000 1.131 282 R CA 1.512 57.613 56.100 0.001 0.000 0.960 282 R CB -0.321 29.982 30.300 0.005 0.000 0.856 282 R HN 0.581 nan 8.270 nan 0.000 0.436 283 R N 1.491 121.988 120.500 -0.005 0.000 2.073 283 R HA -0.134 4.206 4.340 -0.001 0.000 0.234 283 R C 1.872 178.171 176.300 -0.002 0.000 1.134 283 R CA 1.627 57.726 56.100 -0.003 0.000 0.952 283 R CB 0.030 30.326 30.300 -0.007 0.000 0.850 283 R HN 0.084 nan 8.270 nan 0.000 0.433 284 K N 0.178 120.571 120.400 -0.011 0.000 2.057 284 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 284 K C 2.121 178.720 176.600 -0.001 0.000 1.049 284 K CA 1.664 57.945 56.287 -0.010 0.000 0.931 284 K CB -0.144 32.343 32.500 -0.023 0.000 0.714 284 K HN 0.220 nan 8.250 nan 0.000 0.440 285 I N 0.941 121.512 120.570 0.003 0.000 2.179 285 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 285 I C 2.514 178.650 176.117 0.031 0.000 1.088 285 I CA 1.239 62.549 61.300 0.015 0.000 1.357 285 I CB -0.433 37.580 38.000 0.020 0.000 1.051 285 I HN 0.163 nan 8.210 nan 0.000 0.409 286 A N 0.466 123.307 122.820 0.034 0.000 1.883 286 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 286 A C 2.187 179.789 177.584 0.029 0.000 1.186 286 A CA 1.940 54.002 52.037 0.041 0.000 0.624 286 A CB -0.701 18.317 19.000 0.030 0.000 0.822 286 A HN 0.467 nan 8.150 nan 0.000 0.444 287 E N -0.219 119.991 120.200 0.017 0.000 2.268 287 E HA -0.063 4.286 4.350 -0.001 0.000 0.195 287 E C 1.660 178.268 176.600 0.012 0.000 0.995 287 E CA 0.948 57.355 56.400 0.012 0.000 0.836 287 E CB -0.058 29.646 29.700 0.005 0.000 0.763 287 E HN 0.517 nan 8.360 nan 0.000 0.491 288 S N -0.697 115.012 115.700 0.014 0.000 2.593 288 S HA 0.113 4.582 4.470 -0.001 0.000 0.217 288 S C 1.087 175.699 174.600 0.020 0.000 0.966 288 S CA 0.519 58.726 58.200 0.012 0.000 0.914 288 S CB 0.625 63.829 63.200 0.006 0.000 0.776 288 S HN 0.494 nan 8.310 nan 0.000 0.523 289 G N 1.530 110.350 108.800 0.033 0.000 2.182 289 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.248 289 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.248 289 G C -0.144 174.801 174.900 0.074 0.000 1.042 289 G CA 0.010 45.139 45.100 0.049 0.000 0.775 289 G HN 0.492 nan 8.290 nan 0.000 0.501 290 I N -0.262 120.355 120.570 0.078 0.000 2.689 290 I HA 0.783 4.953 4.170 -0.001 0.000 0.299 290 I C 0.111 176.326 176.117 0.162 0.000 1.059 290 I CA -1.540 59.802 61.300 0.070 0.000 1.055 290 I CB 1.825 39.824 38.000 -0.001 0.000 1.243 290 I HN 0.213 nan 8.210 nan 0.000 0.425 291 F N 4.402 124.352 119.950 -0.000 0.000 2.588 291 F HA 0.775 5.301 4.527 -0.001 0.000 0.314 291 F C -1.291 174.514 175.800 0.009 0.000 1.069 291 F CA -1.083 56.919 58.000 0.003 0.000 0.931 291 F CB 1.022 40.022 39.000 0.000 0.000 1.260 291 F HN 0.113 nan 8.300 nan 0.000 0.465 292 I N 2.990 123.576 120.570 0.026 0.000 2.321 292 I HA 0.202 4.371 4.170 -0.001 0.000 0.291 292 I C -0.102 176.054 176.117 0.065 0.000 0.998 292 I CA -0.738 60.528 61.300 -0.057 0.000 1.227 292 I CB 1.145 39.160 38.000 0.024 0.000 1.368 292 I HN 0.564 nan 8.210 nan 0.000 0.466 293 E N 8.203 128.380 120.200 -0.039 0.000 2.415 293 E HA 0.108 4.457 4.350 -0.001 0.000 0.263 293 E C -2.131 174.530 176.600 0.101 0.000 0.995 293 E CA -1.325 55.144 56.400 0.115 0.000 0.915 293 E CB 0.294 30.021 29.700 0.046 0.000 0.951 293 E HN 0.308 nan 8.360 nan 0.000 0.449 294 P HA -0.044 nan 4.420 nan 0.000 0.272 294 P C 0.061 177.375 177.300 0.024 0.000 1.230 294 P CA -0.210 62.923 63.100 0.055 0.000 0.788 294 P CB 0.675 32.401 31.700 0.044 0.000 0.949 295 S N 1.086 116.777 115.700 -0.015 0.000 2.563 295 S HA -0.005 4.464 4.470 -0.001 0.000 0.284 295 S C 1.526 176.090 174.600 -0.061 0.000 1.331 295 S CA -0.230 57.934 58.200 -0.060 0.000 1.047 295 S CB -0.020 63.106 63.200 -0.123 0.000 0.859 295 S HN 0.288 nan 8.310 nan 0.000 0.514 296 R N 2.464 122.920 120.500 -0.074 0.000 2.189 296 R HA 0.031 4.370 4.340 -0.001 0.000 0.223 296 R C 1.525 177.762 176.300 -0.105 0.000 1.092 296 R CA 1.034 57.092 56.100 -0.070 0.000 0.989 296 R CB -0.109 30.156 30.300 -0.058 0.000 0.876 296 R HN 0.577 nan 8.270 nan 0.000 0.457 297 R N 0.717 121.117 120.500 -0.166 0.000 2.466 297 R HA 0.076 4.416 4.340 -0.001 0.000 0.279 297 R C 0.248 176.464 176.300 -0.139 0.000 0.976 297 R CA -0.245 55.743 56.100 -0.186 0.000 1.081 297 R CB 0.147 30.249 30.300 -0.329 0.000 1.215 297 R HN 0.216 nan 8.270 nan 0.000 0.546 298 D N 0.000 120.338 120.400 -0.103 0.000 6.856 298 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 298 D CA 0.000 53.955 54.000 -0.075 0.000 0.868 298 D CB 0.000 40.771 40.800 -0.049 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683