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 3ib7_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 0.000 177.065 176.870 0.325 0.000 1.165 4 L CA 0.000 54.960 54.840 0.200 0.000 0.813 4 L CB 0.000 42.220 42.059 0.268 0.000 0.961 5 R N 1.692 122.327 120.500 0.225 0.000 2.604 5 R HA 0.907 5.246 4.340 -0.001 0.000 0.287 5 R C -0.392 175.775 176.300 -0.221 0.000 0.970 5 R CA -0.535 55.625 56.100 0.100 0.000 0.946 5 R CB 1.914 32.222 30.300 0.014 0.000 1.127 5 R HN 0.598 nan 8.270 nan 0.000 0.473 6 A N 2.287 124.825 122.820 -0.471 0.000 2.440 6 A HA 0.490 4.809 4.320 -0.001 0.000 0.251 6 A C 0.465 177.768 177.584 -0.467 0.000 1.089 6 A CA -0.087 51.397 52.037 -0.923 0.000 0.779 6 A CB 0.186 18.797 19.000 -0.649 0.000 1.022 6 A HN 0.983 nan 8.150 nan 0.000 0.492 7 A N 1.551 124.112 122.820 -0.433 0.000 2.429 7 A HA 0.291 4.610 4.320 -0.001 0.000 0.242 7 A C 1.128 178.578 177.584 -0.223 0.000 1.088 7 A CA 0.026 51.925 52.037 -0.231 0.000 0.784 7 A CB 0.079 18.989 19.000 -0.149 0.000 1.038 7 A HN 0.867 nan 8.150 nan 0.000 0.501 8 E N 0.234 120.313 120.200 -0.202 0.000 2.204 8 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 8 E C -0.023 176.202 176.600 -0.625 0.000 0.989 8 E CA 1.102 57.281 56.400 -0.368 0.000 0.824 8 E CB -0.102 29.386 29.700 -0.352 0.000 0.756 8 E HN 0.668 nan 8.360 nan 0.000 0.477 9 H N -0.533 118.472 119.070 -0.109 0.000 2.768 9 H HA 0.308 4.863 4.556 -0.002 0.000 0.371 9 H C -2.074 173.243 175.328 -0.019 0.000 1.151 9 H CA -1.802 54.190 56.048 -0.094 0.000 1.165 9 H CB 2.058 31.688 29.762 -0.220 0.000 1.722 9 H HN -0.040 nan 8.280 nan 0.000 0.543 10 P HA 0.163 nan 4.420 nan 0.000 0.282 10 P C 0.056 177.504 177.300 0.246 0.000 1.287 10 P CA -0.768 62.419 63.100 0.145 0.000 0.792 10 P CB 1.298 33.071 31.700 0.121 0.000 1.163 11 R N 0.395 120.978 120.500 0.139 0.000 2.756 11 R HA 0.172 4.511 4.340 -0.001 0.000 0.264 11 R C -1.777 174.497 176.300 -0.043 0.000 1.026 11 R CA -1.132 55.014 56.100 0.077 0.000 1.121 11 R CB -1.127 29.168 30.300 -0.009 0.000 0.999 11 R HN 0.486 nan 8.270 nan 0.000 0.449 12 P HA 0.020 nan 4.420 nan 0.000 0.272 12 P C -0.218 176.816 177.300 -0.443 0.000 1.223 12 P CA -0.261 62.375 63.100 -0.773 0.000 0.784 12 P CB 0.684 31.682 31.700 -1.170 0.000 0.923 13 D N 0.140 120.318 120.400 -0.370 0.000 2.117 13 D HA -0.064 4.575 4.640 -0.001 0.000 0.198 13 D C 0.201 176.094 176.300 -0.677 0.000 0.982 13 D CA 1.968 55.717 54.000 -0.418 0.000 0.828 13 D CB -0.158 40.502 40.800 -0.234 0.000 0.967 13 D HN 0.466 nan 8.370 nan 0.000 0.464 14 Y N -1.183 118.968 120.300 -0.247 0.000 2.553 14 Y HA 0.477 5.026 4.550 -0.002 0.000 0.347 14 Y C -0.379 175.359 175.900 -0.270 0.000 1.019 14 Y CA -1.063 56.913 58.100 -0.206 0.000 1.032 14 Y CB 2.301 40.681 38.460 -0.135 0.000 1.284 14 Y HN -0.431 nan 8.280 nan 0.000 0.466 15 V N 3.919 123.802 119.914 -0.051 0.000 2.638 15 V HA 0.565 4.684 4.120 -0.001 0.000 0.306 15 V C -1.090 175.010 176.094 0.009 0.000 1.052 15 V CA -0.701 61.549 62.300 -0.083 0.000 0.885 15 V CB 1.744 33.471 31.823 -0.159 0.000 0.999 15 V HN 0.487 nan 8.190 nan 0.000 0.424 16 L N 4.985 126.233 121.223 0.042 0.000 2.401 16 L HA 0.616 4.955 4.340 -0.001 0.000 0.266 16 L C -0.507 176.396 176.870 0.055 0.000 0.991 16 L CA -0.264 54.595 54.840 0.031 0.000 0.818 16 L CB 1.937 44.003 42.059 0.011 0.000 1.321 16 L HN 0.415 nan 8.230 nan 0.000 0.413 17 L N 2.252 123.494 121.223 0.031 0.000 2.312 17 L HA 0.413 4.752 4.340 -0.001 0.000 0.281 17 L C -0.274 176.610 176.870 0.022 0.000 1.070 17 L CA -0.303 54.555 54.840 0.030 0.000 0.805 17 L CB 0.898 42.971 42.059 0.023 0.000 1.174 17 L HN 0.654 nan 8.230 nan 0.000 0.434 18 H N 4.685 123.697 119.070 -0.096 0.000 2.792 18 H HA 0.517 5.073 4.556 -0.001 0.000 0.298 18 H C -1.045 174.170 175.328 -0.189 0.000 1.042 18 H CA -0.725 55.250 56.048 -0.121 0.000 1.300 18 H CB 0.843 30.589 29.762 -0.026 0.000 1.431 18 H HN 0.461 nan 8.280 nan 0.000 0.496 19 I N 2.964 123.412 120.570 -0.204 0.000 2.648 19 I HA 0.358 4.527 4.170 -0.001 0.000 0.304 19 I C -0.114 175.910 176.117 -0.156 0.000 1.009 19 I CA -0.724 60.355 61.300 -0.367 0.000 1.114 19 I CB 2.081 39.615 38.000 -0.777 0.000 1.293 19 I HN 0.413 nan 8.210 nan 0.000 0.449 20 S N 1.971 117.625 115.700 -0.076 0.000 2.547 20 S HA 0.273 4.742 4.470 -0.001 0.000 0.270 20 S C -1.324 173.294 174.600 0.029 0.000 1.150 20 S CA -0.502 57.730 58.200 0.054 0.000 0.850 20 S CB 1.170 64.365 63.200 -0.009 0.000 1.118 20 S HN 0.813 nan 8.310 nan 0.000 0.461 21 D N 1.672 122.128 120.400 0.093 0.000 2.746 21 D HA -0.127 4.512 4.640 -0.001 0.000 0.241 21 D C 1.084 177.440 176.300 0.094 0.000 1.140 21 D CA 1.236 55.264 54.000 0.046 0.000 0.707 21 D CB -1.240 39.425 40.800 -0.224 0.000 1.034 21 D HN 0.771 nan 8.370 nan 0.000 0.423 22 T N -3.525 111.086 114.554 0.096 0.000 2.904 22 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 22 T C 1.015 175.780 174.700 0.108 0.000 1.059 22 T CA 0.996 63.157 62.100 0.103 0.000 1.137 22 T CB -0.063 68.887 68.868 0.137 0.000 0.879 22 T HN 0.543 nan 8.240 nan 0.000 0.467 23 H N 1.442 120.496 119.070 -0.027 0.000 2.713 23 H HA -0.096 4.459 4.556 -0.002 0.000 0.311 23 H C -0.322 174.953 175.328 -0.088 0.000 1.175 23 H CA 0.432 56.444 56.048 -0.061 0.000 1.143 23 H CB -2.049 27.678 29.762 -0.059 0.000 1.434 23 H HN 0.481 nan 8.280 nan 0.000 0.418 24 L N 1.141 122.336 121.223 -0.047 0.000 2.439 24 L HA 0.298 4.637 4.340 -0.001 0.000 0.269 24 L C 1.474 178.280 176.870 -0.106 0.000 1.179 24 L CA 0.164 54.957 54.840 -0.078 0.000 0.828 24 L CB 0.675 42.669 42.059 -0.109 0.000 1.106 24 L HN 0.222 nan 8.230 nan 0.000 0.467 25 I N -1.464 119.054 120.570 -0.085 0.000 2.846 25 I HA 0.716 4.886 4.170 -0.001 0.000 0.307 25 I C 0.415 176.476 176.117 -0.095 0.000 1.053 25 I CA -0.891 60.360 61.300 -0.082 0.000 1.050 25 I CB 1.763 39.743 38.000 -0.033 0.000 1.239 25 I HN 0.492 nan 8.210 nan 0.000 0.439 26 G N 1.625 110.366 108.800 -0.099 0.000 2.441 26 G HA2 0.490 4.449 3.960 -0.001 0.000 0.243 26 G HA3 0.490 4.449 3.960 -0.001 0.000 0.243 26 G C 0.316 175.178 174.900 -0.064 0.000 1.281 26 G CA 0.353 45.396 45.100 -0.095 0.000 0.854 26 G HN 1.542 nan 8.290 nan 0.000 0.560 27 G N 1.613 110.378 108.800 -0.058 0.000 2.642 27 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.231 27 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.231 27 G C 0.227 175.106 174.900 -0.034 0.000 1.338 27 G CA 0.229 45.305 45.100 -0.040 0.000 0.883 27 G HN 0.610 nan 8.290 nan 0.000 0.570 28 D N 0.671 121.055 120.400 -0.026 0.000 2.395 28 D HA 0.134 4.774 4.640 -0.001 0.000 0.213 28 D C 1.450 177.738 176.300 -0.019 0.000 1.110 28 D CA 0.070 54.057 54.000 -0.022 0.000 0.835 28 D CB 0.247 41.036 40.800 -0.017 0.000 0.965 28 D HN 0.396 nan 8.370 nan 0.000 0.505 29 R N 0.710 121.199 120.500 -0.019 0.000 2.679 29 R HA 0.327 4.666 4.340 -0.001 0.000 0.269 29 R C 0.469 176.758 176.300 -0.019 0.000 1.076 29 R CA -0.279 55.813 56.100 -0.014 0.000 1.160 29 R CB 1.082 31.378 30.300 -0.007 0.000 1.054 29 R HN -0.170 nan 8.270 nan 0.000 0.507 30 R N 1.248 121.738 120.500 -0.017 0.000 2.491 30 R HA 0.036 4.375 4.340 -0.001 0.000 0.283 30 R C -0.274 176.004 176.300 -0.037 0.000 1.072 30 R CA -0.480 55.603 56.100 -0.028 0.000 1.048 30 R CB 0.333 30.621 30.300 -0.021 0.000 0.983 30 R HN 0.303 nan 8.270 nan 0.000 0.450 31 L N 5.390 126.557 121.223 -0.092 0.000 2.584 31 L HA -0.108 4.231 4.340 -0.001 0.000 0.272 31 L C -0.469 176.299 176.870 -0.171 0.000 1.195 31 L CA 0.564 55.279 54.840 -0.208 0.000 0.920 31 L CB -0.276 41.568 42.059 -0.359 0.000 1.173 31 L HN 0.660 nan 8.230 nan 0.000 0.489 32 Y N 3.140 123.412 120.300 -0.046 0.000 3.978 32 Y HA -0.221 4.328 4.550 -0.002 0.000 0.219 32 Y C 1.630 177.488 175.900 -0.070 0.000 1.153 32 Y CA 0.884 58.939 58.100 -0.076 0.000 1.718 32 Y CB -2.397 35.975 38.460 -0.147 0.000 1.541 32 Y HN 0.957 nan 8.280 nan 0.000 0.640 33 G N -1.571 107.275 108.800 0.077 0.000 2.187 33 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.261 33 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.261 33 G C 0.919 175.824 174.900 0.008 0.000 1.000 33 G CA 1.169 46.286 45.100 0.028 0.000 0.718 33 G HN 1.590 nan 8.290 nan 0.000 0.519 34 A N -2.090 120.726 122.820 -0.005 0.000 2.048 34 A HA 0.728 5.047 4.320 -0.001 0.000 0.197 34 A C 0.613 178.178 177.584 -0.031 0.000 1.486 34 A CA 1.343 53.367 52.037 -0.021 0.000 1.029 34 A CB 1.064 20.046 19.000 -0.029 0.000 1.101 34 A HN 1.641 nan 8.150 nan 0.000 0.470 35 V N 0.793 120.678 119.914 -0.048 0.000 2.851 35 V HA 0.401 4.520 4.120 -0.001 0.000 0.307 35 V C -1.982 174.087 176.094 -0.041 0.000 1.129 35 V CA -0.757 61.522 62.300 -0.035 0.000 0.932 35 V CB 1.952 33.764 31.823 -0.018 0.000 1.024 35 V HN 0.303 nan 8.190 nan 0.000 0.426 36 D N 5.176 125.561 120.400 -0.025 0.000 2.383 36 D HA 0.332 4.971 4.640 -0.001 0.000 0.245 36 D C 0.975 177.262 176.300 -0.021 0.000 1.263 36 D CA 0.593 54.578 54.000 -0.025 0.000 0.936 36 D CB 1.747 42.536 40.800 -0.017 0.000 1.053 36 D HN 0.742 nan 8.370 nan 0.000 0.507 37 A N 4.226 127.028 122.820 -0.030 0.000 1.972 37 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 37 A C 1.722 179.299 177.584 -0.012 0.000 1.169 37 A CA 1.123 53.150 52.037 -0.017 0.000 0.635 37 A CB 0.014 19.000 19.000 -0.023 0.000 0.810 37 A HN 0.483 nan 8.150 nan 0.000 0.446 38 D N 0.345 120.734 120.400 -0.019 0.000 2.097 38 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 38 D C 1.323 177.615 176.300 -0.013 0.000 0.984 38 D CA 1.382 55.373 54.000 -0.017 0.000 0.826 38 D CB -0.424 40.364 40.800 -0.020 0.000 0.973 38 D HN 0.353 nan 8.370 nan 0.000 0.460 39 D N 0.335 120.727 120.400 -0.013 0.000 2.117 39 D HA -0.092 4.548 4.640 -0.001 0.000 0.197 39 D C 2.198 178.491 176.300 -0.012 0.000 0.987 39 D CA 0.652 54.646 54.000 -0.011 0.000 0.829 39 D CB 0.038 40.833 40.800 -0.009 0.000 0.961 39 D HN 0.056 nan 8.370 nan 0.000 0.460 40 R N 0.288 120.782 120.500 -0.010 0.000 2.073 40 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 40 R C 2.324 178.614 176.300 -0.017 0.000 1.134 40 R CA 0.394 56.488 56.100 -0.010 0.000 0.952 40 R CB -1.145 29.153 30.300 -0.002 0.000 0.850 40 R HN 0.242 nan 8.270 nan 0.000 0.433 41 L N 0.585 121.800 121.223 -0.013 0.000 2.017 41 L HA -0.013 4.326 4.340 -0.001 0.000 0.208 41 L C 2.192 179.033 176.870 -0.048 0.000 1.073 41 L CA 2.302 57.132 54.840 -0.017 0.000 0.745 41 L CB -1.260 40.807 42.059 0.014 0.000 0.894 41 L HN 0.240 nan 8.230 nan 0.000 0.432 42 G N -1.071 107.707 108.800 -0.036 0.000 2.476 42 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.218 42 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.218 42 G C 1.502 176.375 174.900 -0.044 0.000 1.164 42 G CA 0.902 45.977 45.100 -0.042 0.000 0.768 42 G HN 0.579 nan 8.290 nan 0.000 0.560 43 E N -0.290 119.892 120.200 -0.031 0.000 2.077 43 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 43 E C 2.420 179.001 176.600 -0.032 0.000 0.989 43 E CA 0.999 57.385 56.400 -0.023 0.000 0.800 43 E CB -0.212 29.480 29.700 -0.015 0.000 0.746 43 E HN 0.321 nan 8.360 nan 0.000 0.452 44 L N 1.002 122.195 121.223 -0.050 0.000 2.017 44 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 44 L C 2.245 179.054 176.870 -0.102 0.000 1.073 44 L CA 1.574 56.376 54.840 -0.063 0.000 0.745 44 L CB -0.448 41.567 42.059 -0.073 0.000 0.894 44 L HN 0.231 nan 8.230 nan 0.000 0.432 45 L N -0.758 120.344 121.223 -0.202 0.000 2.046 45 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 45 L C 2.587 179.400 176.870 -0.096 0.000 1.077 45 L CA 1.447 56.038 54.840 -0.416 0.000 0.747 45 L CB -0.681 41.015 42.059 -0.605 0.000 0.896 45 L HN 0.329 nan 8.230 nan 0.000 0.432 46 E N 0.413 120.596 120.200 -0.028 0.000 2.077 46 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 46 E C 2.187 178.829 176.600 0.069 0.000 0.989 46 E CA 1.435 57.864 56.400 0.049 0.000 0.800 46 E CB -0.032 29.685 29.700 0.028 0.000 0.746 46 E HN 0.419 nan 8.360 nan 0.000 0.452 47 Q N -0.358 119.467 119.800 0.041 0.000 2.079 47 Q HA -0.092 4.247 4.340 -0.001 0.000 0.200 47 Q C 2.391 178.442 176.000 0.086 0.000 0.974 47 Q CA 1.446 57.279 55.803 0.050 0.000 0.840 47 Q CB -0.138 28.616 28.738 0.026 0.000 0.898 47 Q HN 0.320 nan 8.270 nan 0.000 0.430 48 L N 0.696 121.989 121.223 0.117 0.000 2.046 48 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 48 L C 2.271 179.284 176.870 0.238 0.000 1.077 48 L CA 1.074 56.031 54.840 0.195 0.000 0.747 48 L CB -0.534 41.698 42.059 0.289 0.000 0.896 48 L HN 0.286 nan 8.230 nan 0.000 0.432 49 N N -0.228 118.663 118.700 0.319 0.000 2.069 49 N HA -0.221 4.518 4.740 -0.001 0.000 0.191 49 N C 1.918 177.499 175.510 0.119 0.000 1.031 49 N CA 1.416 54.604 53.050 0.230 0.000 0.852 49 N CB -0.007 38.642 38.487 0.270 0.000 1.018 49 N HN 0.203 nan 8.380 nan 0.000 0.423 50 Q N -0.196 119.666 119.800 0.104 0.000 2.291 50 Q HA -0.029 4.310 4.340 -0.001 0.000 0.205 50 Q C 2.020 178.060 176.000 0.066 0.000 0.970 50 Q CA 1.150 56.995 55.803 0.071 0.000 0.876 50 Q CB -0.425 28.348 28.738 0.058 0.000 0.935 50 Q HN 0.631 nan 8.270 nan 0.000 0.455 51 S N -0.832 114.913 115.700 0.075 0.000 2.447 51 S HA -0.002 4.467 4.470 -0.001 0.000 0.233 51 S C 1.582 176.218 174.600 0.060 0.000 1.006 51 S CA 1.114 59.357 58.200 0.071 0.000 0.957 51 S CB -0.112 63.133 63.200 0.075 0.000 0.773 51 S HN 0.481 nan 8.310 nan 0.000 0.507 52 G N 0.321 109.152 108.800 0.051 0.000 2.176 52 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.253 52 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.253 52 G C -0.078 174.835 174.900 0.020 0.000 0.979 52 G CA 0.118 45.237 45.100 0.031 0.000 0.641 52 G HN 0.722 nan 8.290 nan 0.000 0.530 53 L N 1.154 122.395 121.223 0.031 0.000 2.525 53 L HA 0.479 4.818 4.340 -0.001 0.000 0.278 53 L C 0.595 177.454 176.870 -0.019 0.000 1.218 53 L CA 0.375 55.229 54.840 0.023 0.000 0.878 53 L CB 0.323 42.412 42.059 0.049 0.000 1.127 53 L HN 0.177 nan 8.230 nan 0.000 0.492 54 R N 5.630 126.112 120.500 -0.029 0.000 2.564 54 R HA 0.380 4.720 4.340 -0.001 0.000 0.282 54 R C -2.444 173.820 176.300 -0.060 0.000 1.573 54 R CA -1.532 54.534 56.100 -0.058 0.000 1.588 54 R CB 0.315 30.583 30.300 -0.052 0.000 1.154 54 R HN 0.505 nan 8.270 nan 0.000 0.606 55 P HA 0.170 nan 4.420 nan 0.000 0.274 55 P C 0.091 177.364 177.300 -0.045 0.000 1.237 55 P CA -0.301 62.773 63.100 -0.043 0.000 0.793 55 P CB 1.469 33.153 31.700 -0.027 0.000 0.977 56 D N -0.029 120.360 120.400 -0.019 0.000 2.183 56 D HA 0.063 4.702 4.640 -0.001 0.000 0.203 56 D C 0.659 176.954 176.300 -0.008 0.000 0.969 56 D CA 1.285 55.288 54.000 0.006 0.000 0.842 56 D CB 0.350 41.202 40.800 0.086 0.000 0.957 56 D HN 0.507 nan 8.370 nan 0.000 0.484 57 A N -0.047 122.763 122.820 -0.017 0.000 2.606 57 A HA 0.626 4.945 4.320 -0.001 0.000 0.293 57 A C -1.476 176.088 177.584 -0.034 0.000 1.082 57 A CA -0.620 51.398 52.037 -0.032 0.000 0.685 57 A CB 1.347 20.327 19.000 -0.034 0.000 1.284 57 A HN 0.005 nan 8.150 nan 0.000 0.408 58 I N 1.134 121.680 120.570 -0.041 0.000 2.418 58 I HA 0.494 4.663 4.170 -0.001 0.000 0.287 58 I C -0.908 175.164 176.117 -0.074 0.000 1.008 58 I CA -0.884 60.389 61.300 -0.045 0.000 1.104 58 I CB 2.012 40.039 38.000 0.046 0.000 1.264 58 I HN 0.301 nan 8.210 nan 0.000 0.438 59 V N 6.602 126.450 119.914 -0.110 0.000 2.409 59 V HA 0.400 4.519 4.120 -0.001 0.000 0.291 59 V C -0.648 175.408 176.094 -0.063 0.000 1.020 59 V CA -0.517 61.753 62.300 -0.050 0.000 0.848 59 V CB 1.392 33.175 31.823 -0.066 0.000 0.990 59 V HN 0.403 nan 8.190 nan 0.000 0.430 60 F N 2.767 122.732 119.950 0.024 0.000 2.332 60 F HA 0.308 4.834 4.527 -0.001 0.000 0.368 60 F C 1.317 177.240 175.800 0.205 0.000 1.110 60 F CA -0.595 57.498 58.000 0.154 0.000 1.087 60 F CB 1.739 40.895 39.000 0.261 0.000 1.235 60 F HN 0.553 nan 8.300 nan 0.000 0.470 61 T N 0.914 115.668 114.554 0.334 0.000 3.467 61 T HA 0.533 4.883 4.350 -0.001 0.000 0.232 61 T C 0.601 175.529 174.700 0.380 0.000 0.876 61 T CA 0.005 62.284 62.100 0.300 0.000 0.939 61 T CB -0.717 68.311 68.868 0.267 0.000 1.165 61 T HN 1.028 nan 8.240 nan 0.000 0.615 62 G N 1.189 110.180 108.800 0.318 0.000 2.707 62 G HA2 0.100 4.060 3.960 -0.001 0.000 0.686 62 G HA3 0.100 4.060 3.960 -0.001 0.000 0.686 62 G C -0.579 174.315 174.900 -0.010 0.000 1.315 62 G CA -0.485 44.685 45.100 0.117 0.000 0.832 62 G HN 0.462 nan 8.290 nan 0.000 0.573 63 D N -1.073 119.166 120.400 -0.268 0.000 2.705 63 D HA -0.157 4.482 4.640 -0.001 0.000 0.240 63 D C 1.746 177.876 176.300 -0.284 0.000 1.137 63 D CA 1.297 55.097 54.000 -0.333 0.000 0.677 63 D CB -1.147 39.408 40.800 -0.408 0.000 1.049 63 D HN 0.705 nan 8.370 nan 0.000 0.427 64 L N -1.088 120.076 121.223 -0.099 0.000 2.023 64 L HA 0.086 4.425 4.340 -0.001 0.000 0.205 64 L C 1.468 178.225 176.870 -0.188 0.000 1.073 64 L CA 1.482 56.291 54.840 -0.052 0.000 0.745 64 L CB -0.192 41.881 42.059 0.024 0.000 0.900 64 L HN 0.277 nan 8.230 nan 0.000 0.435 65 A N -0.381 122.272 122.820 -0.277 0.000 2.318 65 A HA 0.210 4.529 4.320 -0.001 0.000 0.324 65 A C 0.265 177.740 177.584 -0.181 0.000 1.170 65 A CA -0.472 51.324 52.037 -0.402 0.000 0.810 65 A CB 1.186 19.606 19.000 -0.966 0.000 1.198 65 A HN 0.241 nan 8.150 nan 0.000 0.484 66 D N 1.274 121.639 120.400 -0.058 0.000 2.178 66 D HA -0.086 4.553 4.640 -0.001 0.000 0.201 66 D C 0.882 177.379 176.300 0.327 0.000 0.980 66 D CA 1.550 55.675 54.000 0.209 0.000 0.842 66 D CB 0.307 41.278 40.800 0.285 0.000 0.948 66 D HN 0.358 nan 8.370 nan 0.000 0.472 67 K N -1.053 119.419 120.400 0.120 0.000 2.706 67 K HA 0.286 4.605 4.320 -0.001 0.000 0.203 67 K C 0.598 177.211 176.600 0.022 0.000 1.102 67 K CA 0.337 56.684 56.287 0.100 0.000 1.058 67 K CB 0.913 33.465 32.500 0.087 0.000 0.779 67 K HN 0.138 nan 8.250 nan 0.000 0.483 68 G N 2.047 110.828 108.800 -0.031 0.000 2.258 68 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.274 68 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.274 68 G C -0.291 174.604 174.900 -0.009 0.000 1.021 68 G CA 0.350 45.465 45.100 0.025 0.000 0.798 68 G HN 0.430 nan 8.290 nan 0.000 0.507 69 E N 0.167 120.244 120.200 -0.206 0.000 2.324 69 E HA 0.221 4.570 4.350 -0.001 0.000 0.271 69 E C -1.046 175.421 176.600 -0.223 0.000 1.028 69 E CA -1.653 54.642 56.400 -0.175 0.000 0.890 69 E CB 0.932 30.525 29.700 -0.178 0.000 1.004 69 E HN 0.118 nan 8.360 nan 0.000 0.431 70 P HA -0.309 nan 4.420 nan 0.000 0.217 70 P C 0.997 178.009 177.300 -0.481 0.000 1.158 70 P CA 1.784 64.524 63.100 -0.601 0.000 0.887 70 P CB 0.184 31.213 31.700 -1.119 0.000 0.792 71 A N -0.612 122.000 122.820 -0.347 0.000 1.972 71 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 71 A C 2.287 179.754 177.584 -0.195 0.000 1.169 71 A CA 1.978 53.876 52.037 -0.232 0.000 0.635 71 A CB -1.483 17.416 19.000 -0.168 0.000 0.810 71 A HN 0.213 nan 8.150 nan 0.000 0.446 72 A N -1.203 121.464 122.820 -0.256 0.000 1.898 72 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 72 A C 2.049 179.450 177.584 -0.306 0.000 1.181 72 A CA 1.459 53.318 52.037 -0.297 0.000 0.620 72 A CB -0.769 17.992 19.000 -0.399 0.000 0.819 72 A HN 0.537 nan 8.150 nan 0.000 0.442 73 Y N 0.045 120.241 120.300 -0.173 0.000 2.181 73 Y HA -0.147 4.402 4.550 -0.001 0.000 0.288 73 Y C 2.626 178.440 175.900 -0.143 0.000 1.146 73 Y CA 1.502 59.489 58.100 -0.188 0.000 1.164 73 Y CB -0.432 37.947 38.460 -0.135 0.000 0.982 73 Y HN 0.221 nan 8.280 nan 0.000 0.515 74 R N 0.174 120.695 120.500 0.035 0.000 2.081 74 R HA -0.188 4.151 4.340 -0.001 0.000 0.235 74 R C 2.280 178.581 176.300 0.002 0.000 1.131 74 R CA 1.697 57.817 56.100 0.034 0.000 0.960 74 R CB -0.272 30.033 30.300 0.009 0.000 0.856 74 R HN 0.293 nan 8.270 nan 0.000 0.436 75 K N 0.842 121.219 120.400 -0.038 0.000 2.025 75 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 75 K C 2.090 178.676 176.600 -0.023 0.000 1.049 75 K CA 0.994 57.262 56.287 -0.033 0.000 0.933 75 K CB -0.160 32.306 32.500 -0.057 0.000 0.714 75 K HN -0.002 nan 8.250 nan 0.000 0.438 76 L N 1.865 123.053 121.223 -0.058 0.000 2.012 76 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 76 L C 2.470 179.345 176.870 0.008 0.000 1.073 76 L CA 1.785 56.590 54.840 -0.058 0.000 0.748 76 L CB -0.587 41.375 42.059 -0.162 0.000 0.891 76 L HN 0.193 nan 8.230 nan 0.000 0.431 77 R N -0.839 119.658 120.500 -0.006 0.000 2.073 77 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 77 R C 2.170 178.538 176.300 0.113 0.000 1.134 77 R CA 1.446 57.594 56.100 0.082 0.000 0.952 77 R CB -0.814 29.513 30.300 0.045 0.000 0.850 77 R HN 0.563 nan 8.270 nan 0.000 0.433 78 G N 0.508 109.351 108.800 0.073 0.000 2.432 78 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.219 78 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.219 78 G C 1.384 176.335 174.900 0.085 0.000 1.135 78 G CA 0.514 45.658 45.100 0.072 0.000 0.767 78 G HN 0.236 nan 8.290 nan 0.000 0.550 79 L N -0.248 121.024 121.223 0.081 0.000 2.127 79 L HA 0.048 4.387 4.340 -0.001 0.000 0.203 79 L C 2.812 179.769 176.870 0.145 0.000 1.080 79 L CA 0.301 55.192 54.840 0.085 0.000 0.768 79 L CB -0.159 41.927 42.059 0.046 0.000 0.924 79 L HN 0.086 nan 8.230 nan 0.000 0.444 80 V N -0.792 119.236 119.914 0.189 0.000 2.599 80 V HA -0.106 4.013 4.120 -0.001 0.000 0.245 80 V C 2.240 178.526 176.094 0.319 0.000 1.046 80 V CA 1.052 63.525 62.300 0.288 0.000 1.065 80 V CB -0.155 31.840 31.823 0.286 0.000 0.703 80 V HN 0.354 nan 8.190 nan 0.000 0.464 81 E N 0.375 120.727 120.200 0.253 0.000 2.058 81 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 81 E C -0.288 176.408 176.600 0.161 0.000 0.997 81 E CA 1.806 58.325 56.400 0.199 0.000 0.801 81 E CB -1.035 28.769 29.700 0.173 0.000 0.746 81 E HN 0.541 nan 8.360 nan 0.000 0.450 82 P HA -0.154 nan 4.420 nan 0.000 0.217 82 P C 1.179 178.575 177.300 0.160 0.000 1.150 82 P CA 0.853 64.033 63.100 0.133 0.000 0.832 82 P CB -0.097 31.678 31.700 0.125 0.000 0.787 83 F N 1.256 121.248 119.950 0.069 0.000 2.069 83 F HA -0.184 4.342 4.527 -0.002 0.000 0.298 83 F C 2.185 178.019 175.800 0.057 0.000 1.113 83 F CA 1.773 59.814 58.000 0.068 0.000 1.214 83 F CB -0.988 38.068 39.000 0.094 0.000 0.978 83 F HN -0.119 nan 8.300 nan 0.000 0.474 84 A N 0.510 123.328 122.820 -0.004 0.000 1.902 84 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 84 A C 2.421 179.934 177.584 -0.119 0.000 1.181 84 A CA 1.874 53.834 52.037 -0.128 0.000 0.623 84 A CB -1.622 17.389 19.000 0.019 0.000 0.818 84 A HN 0.558 nan 8.150 nan 0.000 0.443 85 A N -0.817 121.981 122.820 -0.036 0.000 1.902 85 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 85 A C 2.156 179.708 177.584 -0.054 0.000 1.181 85 A CA 2.095 54.117 52.037 -0.027 0.000 0.623 85 A CB -0.531 18.477 19.000 0.013 0.000 0.818 85 A HN 0.572 nan 8.150 nan 0.000 0.443 86 Q N -0.840 118.921 119.800 -0.065 0.000 2.170 86 Q HA -0.059 4.280 4.340 -0.001 0.000 0.203 86 Q C 1.363 177.291 176.000 -0.120 0.000 0.976 86 Q CA 1.403 57.166 55.803 -0.068 0.000 0.858 86 Q CB -0.305 28.413 28.738 -0.033 0.000 0.907 86 Q HN 0.447 nan 8.270 nan 0.000 0.433 87 L N -0.575 120.517 121.223 -0.219 0.000 2.558 87 L HA 0.301 4.640 4.340 -0.001 0.000 0.225 87 L C 1.200 177.981 176.870 -0.149 0.000 1.128 87 L CA 1.094 55.795 54.840 -0.232 0.000 0.868 87 L CB -0.222 41.584 42.059 -0.421 0.000 1.006 87 L HN 0.398 nan 8.230 nan 0.000 0.454 88 G N -0.332 108.400 108.800 -0.114 0.000 2.249 88 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.273 88 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.273 88 G C 0.370 175.226 174.900 -0.073 0.000 1.036 88 G CA 0.322 45.377 45.100 -0.075 0.000 0.824 88 G HN 0.656 nan 8.290 nan 0.000 0.504 89 A N -0.603 122.160 122.820 -0.096 0.000 2.325 89 A HA 0.788 5.107 4.320 -0.001 0.000 0.333 89 A C 0.269 177.819 177.584 -0.057 0.000 1.155 89 A CA -0.505 51.484 52.037 -0.080 0.000 0.814 89 A CB 0.966 19.899 19.000 -0.111 0.000 1.206 89 A HN 0.431 nan 8.150 nan 0.000 0.482 90 E N -0.008 120.166 120.200 -0.042 0.000 2.373 90 E HA 0.343 4.693 4.350 -0.001 0.000 0.263 90 E C -1.247 175.314 176.600 -0.065 0.000 1.073 90 E CA -0.409 55.967 56.400 -0.039 0.000 0.894 90 E CB 1.134 30.819 29.700 -0.026 0.000 1.008 90 E HN 0.403 nan 8.360 nan 0.000 0.420 91 L N 2.651 123.817 121.223 -0.095 0.000 2.333 91 L HA 0.328 4.667 4.340 -0.001 0.000 0.280 91 L C -1.331 175.379 176.870 -0.267 0.000 1.004 91 L CA -0.675 54.034 54.840 -0.218 0.000 0.820 91 L CB 1.793 43.689 42.059 -0.273 0.000 1.247 91 L HN 0.243 nan 8.230 nan 0.000 0.416 92 V N 4.677 124.422 119.914 -0.282 0.000 2.407 92 V HA 0.395 4.514 4.120 -0.001 0.000 0.291 92 V C -0.954 175.077 176.094 -0.105 0.000 1.018 92 V CA -0.610 61.606 62.300 -0.141 0.000 0.842 92 V CB 1.223 33.023 31.823 -0.037 0.000 0.996 92 V HN 0.726 nan 8.190 nan 0.000 0.426 93 W N 3.450 124.823 121.300 0.121 0.000 2.496 93 W HA 0.778 5.437 4.660 -0.001 0.000 0.327 93 W C -0.523 176.048 176.519 0.087 0.000 1.086 93 W CA -0.842 56.568 57.345 0.109 0.000 1.222 93 W CB 1.930 31.405 29.460 0.025 0.000 1.304 93 W HN 0.303 nan 8.180 nan 0.000 0.547 94 V N 4.369 124.511 119.914 0.379 0.000 2.709 94 V HA 0.324 4.443 4.120 -0.001 0.000 0.308 94 V C 0.115 176.311 176.094 0.169 0.000 1.062 94 V CA -1.313 61.124 62.300 0.228 0.000 0.901 94 V CB 1.741 33.690 31.823 0.210 0.000 1.003 94 V HN 0.447 nan 8.190 nan 0.000 0.425 95 M N 2.896 122.551 119.600 0.092 0.000 2.245 95 M HA 0.373 4.852 4.480 -0.001 0.000 0.344 95 M C 0.647 176.917 176.300 -0.051 0.000 1.170 95 M CA 0.565 55.878 55.300 0.023 0.000 1.135 95 M CB 0.818 33.422 32.600 0.007 0.000 1.574 95 M HN 0.907 nan 8.290 nan 0.000 0.452 96 G N 1.950 110.621 108.800 -0.214 0.000 2.735 96 G HA2 0.342 4.301 3.960 -0.001 0.000 0.301 96 G HA3 0.342 4.301 3.960 -0.001 0.000 0.301 96 G C 0.710 175.468 174.900 -0.236 0.000 1.279 96 G CA -0.634 44.071 45.100 -0.659 0.000 1.019 96 G HN 0.745 nan 8.290 nan 0.000 0.497 97 N N -0.757 117.876 118.700 -0.111 0.000 2.289 97 N HA -0.168 4.571 4.740 -0.001 0.000 0.184 97 N C 1.105 176.655 175.510 0.066 0.000 1.016 97 N CA 1.282 54.392 53.050 0.100 0.000 0.872 97 N CB -0.336 38.335 38.487 0.306 0.000 0.973 97 N HN 0.662 nan 8.380 nan 0.000 0.433 98 H N -0.041 119.063 119.070 0.057 0.000 2.535 98 H HA 0.124 4.679 4.556 -0.002 0.000 0.273 98 H C -0.138 175.208 175.328 0.030 0.000 0.983 98 H CA 0.143 56.251 56.048 0.100 0.000 1.238 98 H CB 0.389 30.209 29.762 0.098 0.000 1.412 98 H HN 0.305 nan 8.280 nan 0.000 0.562 99 D N 1.088 121.547 120.400 0.100 0.000 2.358 99 D HA 0.015 4.655 4.640 -0.001 0.000 0.244 99 D C 0.053 176.414 176.300 0.103 0.000 1.163 99 D CA 0.230 54.312 54.000 0.136 0.000 0.945 99 D CB 1.488 42.357 40.800 0.116 0.000 1.152 99 D HN 0.200 nan 8.370 nan 0.000 0.451 100 D N 0.454 120.950 120.400 0.159 0.000 2.425 100 D HA 0.118 4.757 4.640 -0.001 0.000 0.240 100 D C 0.806 177.105 176.300 -0.002 0.000 1.080 100 D CA -0.463 53.581 54.000 0.074 0.000 0.836 100 D CB 1.094 41.961 40.800 0.110 0.000 1.125 100 D HN 0.221 nan 8.370 nan 0.000 0.525 101 R N 2.230 122.709 120.500 -0.035 0.000 2.103 101 R HA -0.176 4.163 4.340 -0.001 0.000 0.242 101 R C 1.984 178.223 176.300 -0.101 0.000 1.142 101 R CA 1.941 57.995 56.100 -0.077 0.000 0.960 101 R CB -0.072 30.189 30.300 -0.064 0.000 0.858 101 R HN 0.476 nan 8.270 nan 0.000 0.439 102 A N 1.154 123.937 122.820 -0.062 0.000 1.873 102 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 102 A C 1.908 179.455 177.584 -0.062 0.000 1.186 102 A CA 1.196 53.198 52.037 -0.059 0.000 0.616 102 A CB -0.170 18.817 19.000 -0.023 0.000 0.823 102 A HN 0.161 nan 8.150 nan 0.000 0.442 103 E N -0.168 120.030 120.200 -0.004 0.000 2.107 103 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 103 E C 2.056 178.533 176.600 -0.206 0.000 0.982 103 E CA 0.872 57.338 56.400 0.110 0.000 0.809 103 E CB -0.581 29.281 29.700 0.270 0.000 0.756 103 E HN 0.647 nan 8.360 nan 0.000 0.459 104 L N 1.044 121.913 121.223 -0.591 0.000 1.989 104 L HA -0.216 4.123 4.340 -0.001 0.000 0.211 104 L C 2.643 179.207 176.870 -0.509 0.000 1.071 104 L CA 1.523 55.777 54.840 -0.976 0.000 0.749 104 L CB -0.060 41.570 42.059 -0.714 0.000 0.890 104 L HN 0.005 nan 8.230 nan 0.000 0.431 105 R N -0.264 120.051 120.500 -0.309 0.000 2.080 105 R HA -0.210 4.129 4.340 -0.001 0.000 0.236 105 R C 2.386 178.539 176.300 -0.244 0.000 1.137 105 R CA 2.055 58.020 56.100 -0.224 0.000 0.943 105 R CB -0.306 29.896 30.300 -0.162 0.000 0.846 105 R HN 0.402 nan 8.270 nan 0.000 0.431 106 K N -0.589 119.641 120.400 -0.284 0.000 2.002 106 K HA -0.116 4.203 4.320 -0.001 0.000 0.209 106 K C 1.815 178.089 176.600 -0.542 0.000 1.048 106 K CA 1.532 57.538 56.287 -0.468 0.000 0.930 106 K CB -0.054 32.033 32.500 -0.688 0.000 0.714 106 K HN 0.104 nan 8.250 nan 0.000 0.438 107 F N -0.650 119.193 119.950 -0.179 0.000 2.656 107 F HA 0.063 4.589 4.527 -0.002 0.000 0.291 107 F C 1.771 177.471 175.800 -0.167 0.000 1.122 107 F CA 0.042 57.969 58.000 -0.122 0.000 1.427 107 F CB 0.141 39.124 39.000 -0.029 0.000 1.125 107 F HN -0.084 nan 8.300 nan 0.000 0.583 108 L N -0.638 120.475 121.223 -0.183 0.000 2.253 108 L HA 0.194 4.533 4.340 -0.001 0.000 0.205 108 L C 1.415 178.167 176.870 -0.198 0.000 1.078 108 L CA 1.580 56.235 54.840 -0.308 0.000 0.805 108 L CB -0.135 41.521 42.059 -0.671 0.000 0.963 108 L HN 0.037 nan 8.230 nan 0.000 0.459 109 L N -1.731 119.388 121.223 -0.173 0.000 2.731 109 L HA 0.231 4.570 4.340 -0.001 0.000 0.240 109 L C -0.065 176.765 176.870 -0.067 0.000 1.120 109 L CA -0.107 54.687 54.840 -0.076 0.000 0.913 109 L CB 0.070 42.087 42.059 -0.072 0.000 1.213 109 L HN 0.063 nan 8.230 nan 0.000 0.515 110 D N 1.499 121.833 120.400 -0.110 0.000 2.772 110 D HA -0.179 4.460 4.640 -0.001 0.000 0.233 110 D C 0.197 176.433 176.300 -0.108 0.000 1.143 110 D CA 1.034 54.966 54.000 -0.112 0.000 0.700 110 D CB -0.836 39.927 40.800 -0.061 0.000 1.076 110 D HN 0.512 nan 8.370 nan 0.000 0.430 111 E N -0.616 119.507 120.200 -0.128 0.000 2.221 111 E HA 0.675 5.024 4.350 -0.001 0.000 0.268 111 E C 0.175 176.698 176.600 -0.129 0.000 0.933 111 E CA -0.937 55.399 56.400 -0.107 0.000 0.809 111 E CB 1.323 30.971 29.700 -0.087 0.000 1.190 111 E HN 0.179 nan 8.360 nan 0.000 0.406 112 A N 3.311 126.070 122.820 -0.102 0.000 2.565 112 A HA 0.144 4.463 4.320 -0.001 0.000 0.237 112 A C -2.030 175.491 177.584 -0.105 0.000 1.053 112 A CA -0.833 51.144 52.037 -0.099 0.000 0.755 112 A CB -0.556 18.400 19.000 -0.073 0.000 0.980 112 A HN 0.305 nan 8.150 nan 0.000 0.506 113 P HA 0.184 nan 4.420 nan 0.000 0.267 113 P C -0.382 176.874 177.300 -0.072 0.000 1.205 113 P CA 0.268 63.312 63.100 -0.094 0.000 0.765 113 P CB 1.109 32.763 31.700 -0.078 0.000 0.828 114 S N 2.925 118.581 115.700 -0.073 0.000 2.541 114 S HA 0.482 4.951 4.470 -0.001 0.000 0.271 114 S C 0.389 174.951 174.600 -0.062 0.000 1.133 114 S CA -0.705 57.457 58.200 -0.064 0.000 0.876 114 S CB 0.918 64.076 63.200 -0.070 0.000 1.105 114 S HN 0.160 nan 8.310 nan 0.000 0.470 115 M N 2.545 122.113 119.600 -0.053 0.000 2.431 115 M HA 0.330 4.809 4.480 -0.001 0.000 0.237 115 M C 0.839 177.103 176.300 -0.060 0.000 1.130 115 M CA -0.038 55.231 55.300 -0.051 0.000 1.002 115 M CB -0.835 31.743 32.600 -0.037 0.000 1.524 115 M HN 0.757 nan 8.290 nan 0.000 0.482 116 A N 2.076 124.853 122.820 -0.071 0.000 2.466 116 A HA 0.377 4.697 4.320 -0.001 0.000 0.238 116 A C -2.119 175.404 177.584 -0.100 0.000 1.074 116 A CA -0.772 51.213 52.037 -0.087 0.000 0.774 116 A CB -0.741 18.199 19.000 -0.100 0.000 1.015 116 A HN 0.144 nan 8.150 nan 0.000 0.498 117 P HA 0.064 nan 4.420 nan 0.000 0.265 117 P C -0.389 176.826 177.300 -0.143 0.000 1.187 117 P CA -0.040 62.988 63.100 -0.119 0.000 0.766 117 P CB 0.284 31.903 31.700 -0.134 0.000 0.820 118 L N 4.270 125.431 121.223 -0.104 0.000 2.384 118 L HA 0.198 4.537 4.340 -0.001 0.000 0.258 118 L C -0.560 176.248 176.870 -0.103 0.000 1.266 118 L CA 0.427 55.211 54.840 -0.092 0.000 1.162 118 L CB -1.092 40.940 42.059 -0.045 0.000 1.375 118 L HN 0.175 nan 8.230 nan 0.000 0.420 119 D N 4.622 124.884 120.400 -0.230 0.000 2.308 119 D HA 0.566 5.205 4.640 -0.001 0.000 0.242 119 D C -0.221 175.917 176.300 -0.271 0.000 1.059 119 D CA -0.276 53.512 54.000 -0.352 0.000 0.830 119 D CB 1.391 41.642 40.800 -0.915 0.000 1.161 119 D HN 0.300 nan 8.370 nan 0.000 0.494 120 R N 0.756 121.294 120.500 0.062 0.000 2.739 120 R HA 0.707 5.046 4.340 -0.001 0.000 0.271 120 R C -1.169 175.323 176.300 0.320 0.000 1.010 120 R CA -0.963 55.240 56.100 0.171 0.000 0.897 120 R CB 1.777 32.134 30.300 0.094 0.000 1.236 120 R HN 0.174 nan 8.270 nan 0.000 0.466 121 V N 0.415 120.479 119.914 0.251 0.000 2.841 121 V HA 0.645 4.764 4.120 -0.001 0.000 0.310 121 V C -0.189 175.960 176.094 0.092 0.000 1.090 121 V CA -0.766 61.633 62.300 0.165 0.000 0.930 121 V CB 2.133 34.039 31.823 0.139 0.000 1.014 121 V HN 1.104 nan 8.190 nan 0.000 0.425 122 C N 3.183 122.513 119.300 0.049 0.000 3.291 122 C HA 0.867 5.326 4.460 -0.001 0.000 0.316 122 C C -1.036 173.951 174.990 -0.005 0.000 1.391 122 C CA -0.819 58.214 59.018 0.025 0.000 1.394 122 C CB 1.977 29.731 27.740 0.023 0.000 1.744 122 C HN 0.710 nan 8.230 nan 0.000 0.461 123 M N 1.879 121.473 119.600 -0.009 0.000 2.383 123 M HA 0.543 5.023 4.480 -0.001 0.000 0.325 123 M C -0.889 175.397 176.300 -0.024 0.000 1.092 123 M CA -0.767 54.516 55.300 -0.027 0.000 0.961 123 M CB 1.426 34.017 32.600 -0.014 0.000 1.672 123 M HN 0.708 nan 8.290 nan 0.000 0.438 124 I N 3.348 123.887 120.570 -0.052 0.000 2.371 124 I HA 0.198 4.367 4.170 -0.001 0.000 0.282 124 I C 0.071 176.225 176.117 0.061 0.000 1.031 124 I CA -0.243 61.054 61.300 -0.005 0.000 1.180 124 I CB 0.781 38.766 38.000 -0.024 0.000 1.336 124 I HN 0.654 nan 8.210 nan 0.000 0.467 125 D N 4.665 125.120 120.400 0.091 0.000 3.899 125 D HA -0.263 4.376 4.640 -0.001 0.000 0.146 125 D C 1.548 177.899 176.300 0.084 0.000 0.820 125 D CA 2.090 56.160 54.000 0.117 0.000 1.056 125 D CB -0.835 40.087 40.800 0.205 0.000 0.474 125 D HN 0.696 nan 8.370 nan 0.000 0.457 126 G N -0.349 108.539 108.800 0.146 0.000 2.985 126 G HA2 0.281 4.240 3.960 -0.001 0.000 0.209 126 G HA3 0.281 4.240 3.960 -0.001 0.000 0.209 126 G C 0.390 175.262 174.900 -0.047 0.000 1.165 126 G CA 0.182 45.324 45.100 0.070 0.000 0.776 126 G HN 0.340 nan 8.290 nan 0.000 0.541 127 L N 0.952 122.041 121.223 -0.222 0.000 2.276 127 L HA 0.554 4.893 4.340 -0.001 0.000 0.286 127 L C 0.369 177.102 176.870 -0.228 0.000 1.061 127 L CA -1.020 53.583 54.840 -0.395 0.000 0.807 127 L CB 1.077 42.559 42.059 -0.962 0.000 1.177 127 L HN 0.030 nan 8.230 nan 0.000 0.429 128 R N 5.411 125.816 120.500 -0.157 0.000 2.297 128 R HA 0.592 4.931 4.340 -0.001 0.000 0.308 128 R C -1.202 175.040 176.300 -0.097 0.000 1.029 128 R CA -0.398 55.641 56.100 -0.102 0.000 0.929 128 R CB 0.623 30.876 30.300 -0.078 0.000 1.046 128 R HN 0.753 nan 8.270 nan 0.000 0.461 129 I N 6.347 126.877 120.570 -0.065 0.000 2.389 129 I HA 0.316 4.486 4.170 -0.001 0.000 0.288 129 I C -0.392 175.729 176.117 0.005 0.000 0.999 129 I CA -0.696 60.581 61.300 -0.040 0.000 1.129 129 I CB 1.838 39.813 38.000 -0.041 0.000 1.288 129 I HN 0.524 nan 8.210 nan 0.000 0.444 130 I N 6.707 127.289 120.570 0.020 0.000 2.378 130 I HA 0.352 4.521 4.170 -0.001 0.000 0.291 130 I C -0.405 175.784 176.117 0.120 0.000 0.992 130 I CA -0.861 60.488 61.300 0.081 0.000 1.154 130 I CB 1.999 40.019 38.000 0.033 0.000 1.315 130 I HN 0.183 nan 8.210 nan 0.000 0.448 131 V N 7.205 127.227 119.914 0.179 0.000 2.394 131 V HA 0.366 4.485 4.120 -0.001 0.000 0.282 131 V C -0.248 175.965 176.094 0.199 0.000 1.031 131 V CA -0.524 61.869 62.300 0.155 0.000 0.881 131 V CB 1.708 33.608 31.823 0.129 0.000 0.982 131 V HN 0.397 nan 8.190 nan 0.000 0.451 132 L N 4.236 125.558 121.223 0.165 0.000 2.346 132 L HA 0.666 5.005 4.340 -0.001 0.000 0.274 132 L C -0.531 176.400 176.870 0.101 0.000 1.007 132 L CA -0.094 54.842 54.840 0.159 0.000 0.818 132 L CB 1.972 44.139 42.059 0.180 0.000 1.284 132 L HN 0.619 nan 8.230 nan 0.000 0.424 133 D N 1.458 121.891 120.400 0.055 0.000 2.412 133 D HA 0.214 4.854 4.640 -0.001 0.000 0.224 133 D C 0.651 176.975 176.300 0.040 0.000 1.093 133 D CA 0.047 54.070 54.000 0.039 0.000 0.850 133 D CB 1.264 42.054 40.800 -0.016 0.000 1.046 133 D HN 0.693 nan 8.370 nan 0.000 0.507 134 T N -0.312 114.295 114.554 0.090 0.000 3.107 134 T HA 0.076 4.425 4.350 -0.001 0.000 0.249 134 T C 1.020 175.707 174.700 -0.020 0.000 1.096 134 T CA -0.298 61.834 62.100 0.054 0.000 1.012 134 T CB -0.206 68.755 68.868 0.155 0.000 0.977 134 T HN 0.269 nan 8.240 nan 0.000 0.527 135 S N 0.906 116.630 115.700 0.039 0.000 2.593 135 S HA 0.510 4.979 4.470 -0.001 0.000 0.269 135 S C -0.301 174.234 174.600 -0.109 0.000 1.334 135 S CA -0.691 57.508 58.200 -0.001 0.000 1.015 135 S CB 1.111 64.319 63.200 0.013 0.000 0.912 135 S HN 0.191 nan 8.310 nan 0.000 0.541 136 V N 3.602 123.417 119.914 -0.164 0.000 2.409 136 V HA 0.396 4.515 4.120 -0.001 0.000 0.290 136 V C -2.487 173.559 176.094 -0.080 0.000 1.017 136 V CA -1.934 60.263 62.300 -0.172 0.000 0.841 136 V CB 1.193 32.799 31.823 -0.361 0.000 1.003 136 V HN 0.800 nan 8.190 nan 0.000 0.426 137 P HA 0.174 nan 4.420 nan 0.000 0.262 137 P C 1.070 178.392 177.300 0.036 0.000 1.182 137 P CA 1.515 64.602 63.100 -0.020 0.000 0.761 137 P CB 0.560 32.252 31.700 -0.012 0.000 0.795 138 G N 1.074 109.835 108.800 -0.065 0.000 2.184 138 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.264 138 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.264 138 G C 0.022 174.713 174.900 -0.348 0.000 0.975 138 G CA 0.117 45.128 45.100 -0.148 0.000 0.642 138 G HN 0.678 nan 8.290 nan 0.000 0.536 139 H N -2.487 116.440 119.070 -0.238 0.000 2.907 139 H HA 0.748 5.303 4.556 -0.001 0.000 0.361 139 H C 0.649 175.705 175.328 -0.453 0.000 1.194 139 H CA -0.694 55.229 56.048 -0.209 0.000 1.152 139 H CB 1.244 30.933 29.762 -0.121 0.000 1.867 139 H HN 0.123 nan 8.280 nan 0.000 0.561 140 H N -0.503 118.679 119.070 0.186 0.000 3.058 140 H HA 0.012 4.568 4.556 -0.002 0.000 0.258 140 H C 0.480 175.993 175.328 0.308 0.000 1.015 140 H CA 0.081 56.259 56.048 0.218 0.000 1.210 140 H CB 0.643 30.536 29.762 0.219 0.000 1.481 140 H HN 0.642 nan 8.280 nan 0.000 0.492 141 H N 0.516 119.746 119.070 0.266 0.000 2.639 141 H HA 0.379 4.934 4.556 -0.002 0.000 0.373 141 H C 0.190 175.332 175.328 -0.310 0.000 1.372 141 H CA -0.038 56.071 56.048 0.102 0.000 1.448 141 H CB 0.801 30.599 29.762 0.061 0.000 1.544 141 H HN 0.095 nan 8.280 nan 0.000 0.615 142 G N -0.208 108.216 108.800 -0.628 0.000 2.371 142 G HA2 0.467 4.426 3.960 -0.001 0.000 0.326 142 G HA3 0.467 4.426 3.960 -0.001 0.000 0.326 142 G C -0.951 173.766 174.900 -0.305 0.000 1.127 142 G CA -0.664 43.844 45.100 -0.986 0.000 0.885 142 G HN 0.701 nan 8.290 nan 0.000 0.477 143 E N 0.256 120.301 120.200 -0.258 0.000 2.366 143 E HA 0.393 4.742 4.350 -0.001 0.000 0.278 143 E C -1.226 175.330 176.600 -0.073 0.000 0.923 143 E CA -0.641 55.702 56.400 -0.095 0.000 0.761 143 E CB 2.859 32.525 29.700 -0.056 0.000 1.231 143 E HN 0.355 nan 8.360 nan 0.000 0.443 144 I N 2.293 122.849 120.570 -0.023 0.000 2.410 144 I HA 0.356 4.525 4.170 -0.001 0.000 0.286 144 I C 0.019 176.145 176.117 0.014 0.000 1.009 144 I CA -0.691 60.612 61.300 0.006 0.000 1.111 144 I CB 1.379 39.401 38.000 0.037 0.000 1.262 144 I HN 0.230 nan 8.210 nan 0.000 0.443 145 R N 3.450 123.955 120.500 0.007 0.000 2.734 145 R HA 0.229 4.568 4.340 -0.001 0.000 0.266 145 R C 1.354 177.673 176.300 0.032 0.000 1.044 145 R CA 0.178 56.284 56.100 0.009 0.000 1.128 145 R CB 0.506 30.804 30.300 -0.004 0.000 1.010 145 R HN 0.823 nan 8.270 nan 0.000 0.461 146 A N 1.680 124.517 122.820 0.029 0.000 1.917 146 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 146 A C 2.200 179.817 177.584 0.055 0.000 1.182 146 A CA 2.287 54.348 52.037 0.040 0.000 0.633 146 A CB -0.830 18.187 19.000 0.029 0.000 0.819 146 A HN 0.877 nan 8.150 nan 0.000 0.448 147 S N -0.551 115.176 115.700 0.046 0.000 2.382 147 S HA -0.259 4.210 4.470 -0.001 0.000 0.228 147 S C 1.943 176.608 174.600 0.108 0.000 1.027 147 S CA 1.455 59.691 58.200 0.060 0.000 0.991 147 S CB -0.568 62.647 63.200 0.025 0.000 0.823 147 S HN 0.709 nan 8.310 nan 0.000 0.469 148 Q N 0.856 120.712 119.800 0.094 0.000 2.079 148 Q HA 0.101 4.440 4.340 -0.001 0.000 0.200 148 Q C 2.325 178.479 176.000 0.257 0.000 0.974 148 Q CA 1.388 57.290 55.803 0.165 0.000 0.840 148 Q CB -0.453 28.341 28.738 0.094 0.000 0.898 148 Q HN 0.550 nan 8.270 nan 0.000 0.430 149 L N -0.189 121.129 121.223 0.158 0.000 2.083 149 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 149 L C 2.392 179.333 176.870 0.119 0.000 1.083 149 L CA 1.111 56.029 54.840 0.131 0.000 0.752 149 L CB -0.772 41.340 42.059 0.089 0.000 0.899 149 L HN 0.332 nan 8.230 nan 0.000 0.433 150 G N -0.584 108.291 108.800 0.125 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 1.273 176.252 174.900 0.131 0.000 1.171 150 G CA 0.617 45.779 45.100 0.104 0.000 0.775 150 G HN 0.518 nan 8.290 nan 0.000 0.543 151 W N 0.926 122.231 121.300 0.008 0.000 2.335 151 W HA -0.044 4.616 4.660 0.000 0.000 0.311 151 W C 2.158 178.682 176.519 0.009 0.000 1.213 151 W CA 1.415 58.764 57.345 0.007 0.000 1.274 151 W CB -0.475 28.989 29.460 0.006 0.000 1.148 151 W HN 0.151 nan 8.180 nan 0.000 0.498 152 L N 1.759 122.962 121.223 -0.033 0.000 2.017 152 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 152 L C 2.530 179.257 176.870 -0.240 0.000 1.073 152 L CA 2.843 57.511 54.840 -0.286 0.000 0.745 152 L CB -1.531 40.539 42.059 0.019 0.000 0.894 152 L HN 0.106 nan 8.230 nan 0.000 0.432 153 A N -0.833 121.926 122.820 -0.102 0.000 1.908 153 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 153 A C 2.167 179.679 177.584 -0.119 0.000 1.181 153 A CA 1.945 53.933 52.037 -0.082 0.000 0.627 153 A CB -0.658 18.326 19.000 -0.027 0.000 0.818 153 A HN 0.613 nan 8.150 nan 0.000 0.445 154 E N -0.926 119.190 120.200 -0.140 0.000 2.077 154 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 154 E C 2.077 178.556 176.600 -0.202 0.000 0.989 154 E CA 1.229 57.547 56.400 -0.136 0.000 0.800 154 E CB -0.098 29.545 29.700 -0.096 0.000 0.746 154 E HN 0.664 nan 8.360 nan 0.000 0.452 155 E N 1.082 121.067 120.200 -0.359 0.000 2.077 155 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 155 E C 1.634 178.095 176.600 -0.231 0.000 0.989 155 E CA 0.999 57.178 56.400 -0.368 0.000 0.800 155 E CB -0.101 29.212 29.700 -0.644 0.000 0.746 155 E HN 0.210 nan 8.360 nan 0.000 0.452 156 L N -0.027 121.071 121.223 -0.208 0.000 2.599 156 L HA 0.179 4.518 4.340 -0.001 0.000 0.230 156 L C 2.029 178.843 176.870 -0.092 0.000 1.141 156 L CA 0.365 55.126 54.840 -0.132 0.000 0.877 156 L CB -0.289 41.704 42.059 -0.111 0.000 1.009 156 L HN 0.161 nan 8.230 nan 0.000 0.447 157 A N -0.168 122.596 122.820 -0.093 0.000 2.019 157 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 157 A C 1.314 178.867 177.584 -0.052 0.000 1.164 157 A CA 1.727 53.726 52.037 -0.064 0.000 0.644 157 A CB -0.544 18.421 19.000 -0.059 0.000 0.805 157 A HN 0.433 nan 8.150 nan 0.000 0.449 158 T N -2.889 111.630 114.554 -0.058 0.000 2.893 158 T HA 0.641 4.990 4.350 -0.001 0.000 0.291 158 T C -3.148 171.524 174.700 -0.048 0.000 1.028 158 T CA -2.149 59.924 62.100 -0.045 0.000 0.995 158 T CB 2.607 71.452 68.868 -0.038 0.000 1.051 158 T HN 0.048 nan 8.240 nan 0.000 0.470 159 P HA 0.574 nan 4.420 nan 0.000 0.281 159 P C -0.879 176.402 177.300 -0.033 0.000 1.264 159 P CA -0.606 62.474 63.100 -0.035 0.000 0.824 159 P CB 0.936 32.621 31.700 -0.024 0.000 1.092 160 A N 1.777 124.576 122.820 -0.035 0.000 2.282 160 A HA 0.550 4.869 4.320 -0.001 0.000 0.319 160 A C -1.597 175.976 177.584 -0.018 0.000 1.121 160 A CA -1.617 50.401 52.037 -0.032 0.000 0.836 160 A CB -0.330 18.641 19.000 -0.049 0.000 1.146 160 A HN 0.308 nan 8.150 nan 0.000 0.494 161 P HA -0.127 nan 4.420 nan 0.000 0.216 161 P C 0.279 177.594 177.300 0.024 0.000 1.153 161 P CA 1.389 64.497 63.100 0.014 0.000 0.858 161 P CB 0.221 31.937 31.700 0.027 0.000 0.789 162 D N -1.261 119.150 120.400 0.017 0.000 2.388 162 D HA 0.219 4.858 4.640 -0.001 0.000 0.221 162 D C 1.192 177.476 176.300 -0.026 0.000 1.133 162 D CA 0.513 54.529 54.000 0.026 0.000 0.831 162 D CB 0.262 41.101 40.800 0.066 0.000 0.962 162 D HN 0.080 nan 8.370 nan 0.000 0.502 163 G N 0.705 109.488 108.800 -0.029 0.000 2.645 163 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.239 163 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.239 163 G C -0.219 174.641 174.900 -0.066 0.000 1.331 163 G CA -0.376 44.702 45.100 -0.036 0.000 0.890 163 G HN 0.187 nan 8.290 nan 0.000 0.572 164 T N 0.170 114.692 114.554 -0.053 0.000 2.893 164 T HA 0.627 4.976 4.350 -0.001 0.000 0.293 164 T C 0.019 174.692 174.700 -0.045 0.000 1.027 164 T CA -0.355 61.709 62.100 -0.061 0.000 0.988 164 T CB 1.510 70.347 68.868 -0.052 0.000 1.043 164 T HN 0.653 nan 8.240 nan 0.000 0.461 165 I N 3.065 123.601 120.570 -0.055 0.000 2.354 165 I HA 0.420 4.590 4.170 -0.001 0.000 0.292 165 I C -0.868 175.236 176.117 -0.022 0.000 0.989 165 I CA -0.971 60.308 61.300 -0.035 0.000 1.188 165 I CB 1.594 39.561 38.000 -0.055 0.000 1.342 165 I HN 0.307 nan 8.210 nan 0.000 0.457 166 L N 7.292 128.513 121.223 -0.003 0.000 2.272 166 L HA 0.729 5.068 4.340 -0.001 0.000 0.289 166 L C -0.211 176.661 176.870 0.004 0.000 1.032 166 L CA -0.078 54.771 54.840 0.016 0.000 0.810 166 L CB 1.136 43.217 42.059 0.036 0.000 1.205 166 L HN 0.666 nan 8.230 nan 0.000 0.422 167 A N 6.160 128.990 122.820 0.017 0.000 2.303 167 A HA 0.825 5.144 4.320 -0.001 0.000 0.320 167 A C -1.239 176.380 177.584 0.058 0.000 1.192 167 A CA -0.443 51.595 52.037 0.002 0.000 0.821 167 A CB 0.678 19.674 19.000 -0.006 0.000 1.188 167 A HN 0.792 nan 8.150 nan 0.000 0.492 168 L N -1.121 120.139 121.223 0.063 0.000 2.654 168 L HA 0.649 4.988 4.340 -0.001 0.000 0.257 168 L C 0.406 177.363 176.870 0.145 0.000 1.093 168 L CA -0.554 54.352 54.840 0.110 0.000 0.903 168 L CB 0.449 42.564 42.059 0.093 0.000 1.520 168 L HN 0.615 nan 8.230 nan 0.000 0.402 169 H N -1.167 117.938 119.070 0.060 0.000 2.316 169 H HA 0.336 4.891 4.556 -0.001 0.000 0.314 169 H C -0.071 175.223 175.328 -0.057 0.000 1.057 169 H CA 1.061 57.110 56.048 0.002 0.000 1.402 169 H CB 0.116 29.845 29.762 -0.054 0.000 1.443 169 H HN 0.722 nan 8.280 nan 0.000 0.559 170 H N 2.378 121.379 119.070 -0.114 0.000 2.878 170 H HA 0.193 4.748 4.556 -0.002 0.000 0.290 170 H C -2.177 173.084 175.328 -0.111 0.000 1.065 170 H CA -1.916 54.013 56.048 -0.200 0.000 1.477 170 H CB 0.531 30.184 29.762 -0.181 0.000 1.484 170 H HN 0.390 nan 8.280 nan 0.000 0.504 171 P HA 0.108 nan 4.420 nan 0.000 0.284 171 P C -2.540 174.685 177.300 -0.126 0.000 1.253 171 P CA -2.120 60.938 63.100 -0.069 0.000 0.800 171 P CB 1.383 33.038 31.700 -0.075 0.000 0.961 172 P HA 0.203 nan 4.420 nan 0.000 0.218 172 P C -0.272 176.816 177.300 -0.353 0.000 1.793 172 P CA 0.084 62.856 63.100 -0.547 0.000 0.941 172 P CB -0.614 30.249 31.700 -1.395 0.000 1.919 173 I N -2.596 117.898 120.570 -0.127 0.000 2.994 173 I HA 0.725 4.894 4.170 -0.001 0.000 0.306 173 I C -2.943 173.188 176.117 0.023 0.000 1.195 173 I CA -3.333 57.957 61.300 -0.018 0.000 1.001 173 I CB 1.876 39.874 38.000 -0.003 0.000 1.244 173 I HN -0.296 nan 8.210 nan 0.000 0.437 174 P HA 0.215 nan 4.420 nan 0.000 0.272 174 P C -0.793 176.562 177.300 0.091 0.000 1.223 174 P CA -0.181 62.961 63.100 0.071 0.000 0.784 174 P CB 0.887 32.630 31.700 0.073 0.000 0.923 175 S N 0.256 116.024 115.700 0.113 0.000 2.593 175 S HA 0.307 4.776 4.470 -0.001 0.000 0.297 175 S C 0.962 175.651 174.600 0.148 0.000 1.112 175 S CA -0.707 57.603 58.200 0.184 0.000 1.043 175 S CB 0.836 64.149 63.200 0.189 0.000 1.054 175 S HN 0.277 nan 8.310 nan 0.000 0.516 176 V N 2.887 122.898 119.914 0.161 0.000 3.461 176 V HA 0.412 4.531 4.120 -0.001 0.000 0.267 176 V C 0.200 176.287 176.094 -0.012 0.000 1.186 176 V CA 0.625 62.944 62.300 0.032 0.000 1.154 176 V CB -0.919 30.876 31.823 -0.047 0.000 0.802 176 V HN 0.617 nan 8.190 nan 0.000 0.474 177 L N 1.291 122.527 121.223 0.022 0.000 2.272 177 L HA 0.468 4.807 4.340 -0.001 0.000 0.289 177 L C 0.942 177.836 176.870 0.039 0.000 1.032 177 L CA -0.543 54.302 54.840 0.007 0.000 0.810 177 L CB 1.251 43.318 42.059 0.012 0.000 1.205 177 L HN 0.019 nan 8.230 nan 0.000 0.422 178 D N 2.135 122.549 120.400 0.022 0.000 2.123 178 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 178 D C 1.940 178.263 176.300 0.039 0.000 0.992 178 D CA 1.555 55.572 54.000 0.030 0.000 0.833 178 D CB 0.139 40.950 40.800 0.018 0.000 0.954 178 D HN 0.461 nan 8.370 nan 0.000 0.455 179 M N 0.391 120.011 119.600 0.033 0.000 2.267 179 M HA -0.075 4.404 4.480 -0.001 0.000 0.263 179 M C 2.123 178.460 176.300 0.060 0.000 1.063 179 M CA 0.637 55.960 55.300 0.038 0.000 1.090 179 M CB -1.024 31.590 32.600 0.023 0.000 1.392 179 M HN -0.006 nan 8.290 nan 0.000 0.422 180 A N 0.235 123.098 122.820 0.071 0.000 2.024 180 A HA -0.101 4.218 4.320 -0.001 0.000 0.220 180 A C 2.236 179.895 177.584 0.126 0.000 1.164 180 A CA 1.819 53.913 52.037 0.095 0.000 0.643 180 A CB -1.116 17.949 19.000 0.109 0.000 0.806 180 A HN 0.445 nan 8.150 nan 0.000 0.451 181 V N -1.363 118.611 119.914 0.100 0.000 2.594 181 V HA -0.205 3.914 4.120 -0.001 0.000 0.253 181 V C 2.362 178.520 176.094 0.108 0.000 1.069 181 V CA 2.589 64.947 62.300 0.097 0.000 1.082 181 V CB -2.190 29.673 31.823 0.067 0.000 0.680 181 V HN 0.700 nan 8.190 nan 0.000 0.469 182 T N 0.130 114.750 114.554 0.109 0.000 2.962 182 T HA -0.060 4.289 4.350 -0.001 0.000 0.270 182 T C 1.303 176.118 174.700 0.191 0.000 1.088 182 T CA 1.611 63.781 62.100 0.117 0.000 1.127 182 T CB -0.326 68.600 68.868 0.098 0.000 0.883 182 T HN 1.217 nan 8.240 nan 0.000 0.493 183 V N -0.944 119.126 119.914 0.261 0.000 3.111 183 V HA 0.402 4.521 4.120 -0.001 0.000 0.343 183 V C 0.219 176.618 176.094 0.508 0.000 1.417 183 V CA -0.976 61.578 62.300 0.424 0.000 1.142 183 V CB -0.639 31.484 31.823 0.500 0.000 1.114 183 V HN 0.651 nan 8.190 nan 0.000 0.520 184 E N 0.893 121.290 120.200 0.329 0.000 2.369 184 E HA 0.390 4.739 4.350 -0.001 0.000 0.255 184 E C -0.251 176.451 176.600 0.170 0.000 1.172 184 E CA -0.946 55.622 56.400 0.280 0.000 0.932 184 E CB 1.370 31.173 29.700 0.171 0.000 1.040 184 E HN 0.268 nan 8.360 nan 0.000 0.454 185 L N 1.826 123.109 121.223 0.100 0.000 2.477 185 L HA 0.131 4.470 4.340 -0.001 0.000 0.272 185 L C -0.122 176.752 176.870 0.007 0.000 1.157 185 L CA 0.530 55.359 54.840 -0.018 0.000 0.889 185 L CB 0.029 42.071 42.059 -0.029 0.000 1.158 185 L HN 0.490 nan 8.230 nan 0.000 0.473 186 R N 3.340 123.850 120.500 0.016 0.000 2.528 186 R HA 0.195 4.534 4.340 -0.001 0.000 0.271 186 R C 0.044 176.356 176.300 0.019 0.000 1.056 186 R CA -0.518 55.596 56.100 0.022 0.000 1.117 186 R CB 0.398 30.711 30.300 0.021 0.000 1.085 186 R HN 0.742 nan 8.270 nan 0.000 0.530 187 D N 1.229 121.645 120.400 0.027 0.000 2.689 187 D HA -0.180 4.459 4.640 -0.001 0.000 0.237 187 D C 0.475 176.815 176.300 0.066 0.000 1.148 187 D CA 0.833 54.858 54.000 0.042 0.000 0.656 187 D CB -0.485 40.335 40.800 0.034 0.000 1.050 187 D HN 0.653 nan 8.370 nan 0.000 0.426 188 Q N -0.242 119.603 119.800 0.075 0.000 2.181 188 Q HA -0.148 4.191 4.340 -0.001 0.000 0.205 188 Q C 2.413 178.584 176.000 0.285 0.000 0.980 188 Q CA 1.698 57.578 55.803 0.127 0.000 0.862 188 Q CB -0.069 28.704 28.738 0.060 0.000 0.905 188 Q HN 0.587 nan 8.270 nan 0.000 0.429 189 A N 1.332 124.266 122.820 0.190 0.000 1.917 189 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 189 A C 2.318 179.977 177.584 0.124 0.000 1.182 189 A CA 1.802 53.927 52.037 0.146 0.000 0.633 189 A CB -0.841 18.209 19.000 0.085 0.000 0.819 189 A HN 0.431 nan 8.150 nan 0.000 0.448 190 A N -0.728 122.158 122.820 0.110 0.000 1.898 190 A HA 0.000 4.319 4.320 -0.001 0.000 0.216 190 A C 2.135 179.787 177.584 0.113 0.000 1.181 190 A CA 1.686 53.775 52.037 0.087 0.000 0.620 190 A CB -0.588 18.452 19.000 0.067 0.000 0.819 190 A HN 0.756 nan 8.150 nan 0.000 0.442 191 L N 0.194 121.518 121.223 0.169 0.000 2.083 191 L HA -0.001 4.338 4.340 -0.001 0.000 0.209 191 L C 2.349 179.375 176.870 0.260 0.000 1.083 191 L CA 2.249 57.219 54.840 0.217 0.000 0.752 191 L CB -1.016 41.181 42.059 0.230 0.000 0.899 191 L HN 0.290 nan 8.230 nan 0.000 0.433 192 G N -0.681 108.289 108.800 0.284 0.000 2.440 192 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 192 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 192 G C 1.731 176.584 174.900 -0.079 0.000 1.154 192 G CA 0.783 45.828 45.100 -0.093 0.000 0.767 192 G HN 0.411 nan 8.290 nan 0.000 0.552 193 R N -0.311 120.185 120.500 -0.006 0.000 2.120 193 R HA -0.010 4.329 4.340 -0.001 0.000 0.234 193 R C 2.578 178.874 176.300 -0.006 0.000 1.123 193 R CA 1.050 57.142 56.100 -0.013 0.000 0.975 193 R CB -0.361 29.943 30.300 0.007 0.000 0.866 193 R HN 0.345 nan 8.270 nan 0.000 0.446 194 V N 1.127 121.053 119.914 0.021 0.000 2.407 194 V HA -0.149 3.970 4.120 -0.001 0.000 0.245 194 V C 2.184 178.281 176.094 0.005 0.000 1.041 194 V CA 1.413 63.724 62.300 0.018 0.000 1.040 194 V CB -0.257 31.591 31.823 0.041 0.000 0.671 194 V HN 0.265 nan 8.190 nan 0.000 0.455 195 L N -0.595 120.639 121.223 0.019 0.000 2.240 195 L HA 0.031 4.370 4.340 -0.001 0.000 0.211 195 L C 1.600 178.449 176.870 -0.035 0.000 1.106 195 L CA 0.380 55.226 54.840 0.011 0.000 0.793 195 L CB -0.272 41.834 42.059 0.077 0.000 0.927 195 L HN 0.202 nan 8.230 nan 0.000 0.446 196 R N 0.734 121.191 120.500 -0.073 0.000 2.538 196 R HA 0.094 4.433 4.340 -0.001 0.000 0.282 196 R C 1.021 177.290 176.300 -0.052 0.000 1.009 196 R CA 0.991 57.039 56.100 -0.087 0.000 1.063 196 R CB 0.198 30.435 30.300 -0.105 0.000 0.945 196 R HN 0.342 nan 8.270 nan 0.000 0.414 197 G N 2.542 111.315 108.800 -0.045 0.000 2.179 197 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.260 197 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.260 197 G C 0.271 175.156 174.900 -0.026 0.000 0.977 197 G CA 0.646 45.727 45.100 -0.032 0.000 0.641 197 G HN 0.825 nan 8.290 nan 0.000 0.533 198 T N -1.694 112.845 114.554 -0.026 0.000 2.814 198 T HA 0.494 4.843 4.350 -0.001 0.000 0.284 198 T C 1.038 175.727 174.700 -0.018 0.000 0.998 198 T CA 0.537 62.623 62.100 -0.025 0.000 0.935 198 T CB 1.296 70.147 68.868 -0.028 0.000 1.167 198 T HN 0.363 nan 8.240 nan 0.000 0.545 199 D N -0.349 120.038 120.400 -0.022 0.000 2.336 199 D HA 0.032 4.672 4.640 -0.001 0.000 0.228 199 D C 0.123 176.416 176.300 -0.012 0.000 1.120 199 D CA -0.357 53.633 54.000 -0.016 0.000 0.839 199 D CB -0.667 40.120 40.800 -0.022 0.000 0.932 199 D HN 0.280 nan 8.370 nan 0.000 0.509 200 V N 1.502 121.412 119.914 -0.006 0.000 2.446 200 V HA 0.078 4.197 4.120 -0.001 0.000 0.276 200 V C 1.520 177.628 176.094 0.022 0.000 1.030 200 V CA -0.012 62.292 62.300 0.006 0.000 1.033 200 V CB 0.570 32.405 31.823 0.020 0.000 0.993 200 V HN 0.099 nan 8.190 nan 0.000 0.477 201 R N 3.064 123.578 120.500 0.024 0.000 2.265 201 R HA 0.509 4.848 4.340 -0.001 0.000 0.194 201 R C 0.446 176.793 176.300 0.078 0.000 0.931 201 R CA 0.656 56.782 56.100 0.043 0.000 1.032 201 R CB 0.626 30.945 30.300 0.032 0.000 0.980 201 R HN 0.733 nan 8.270 nan 0.000 0.497 202 A N 0.949 123.815 122.820 0.076 0.000 2.540 202 A HA 0.486 4.805 4.320 -0.001 0.000 0.297 202 A C -1.262 176.357 177.584 0.058 0.000 1.056 202 A CA -0.679 51.426 52.037 0.113 0.000 0.700 202 A CB 1.172 20.291 19.000 0.199 0.000 1.280 202 A HN 0.080 nan 8.150 nan 0.000 0.398 203 I N 3.013 123.605 120.570 0.038 0.000 2.328 203 I HA 0.311 4.480 4.170 -0.001 0.000 0.287 203 I C -0.614 175.473 176.117 -0.051 0.000 1.012 203 I CA -0.304 61.000 61.300 0.007 0.000 1.195 203 I CB 1.237 39.257 38.000 0.033 0.000 1.350 203 I HN 0.499 nan 8.210 nan 0.000 0.464 204 L N 6.533 127.697 121.223 -0.098 0.000 2.292 204 L HA 0.802 5.141 4.340 -0.001 0.000 0.284 204 L C 0.248 177.049 176.870 -0.116 0.000 1.065 204 L CA -0.220 54.481 54.840 -0.232 0.000 0.806 204 L CB 1.286 43.006 42.059 -0.564 0.000 1.175 204 L HN 0.700 nan 8.230 nan 0.000 0.431 205 A N 2.093 124.930 122.820 0.028 0.000 2.564 205 A HA 0.956 5.276 4.320 -0.001 0.000 0.288 205 A C -0.303 177.344 177.584 0.105 0.000 1.164 205 A CA 0.128 52.194 52.037 0.049 0.000 0.712 205 A CB 1.687 20.671 19.000 -0.027 0.000 1.303 205 A HN 0.737 nan 8.150 nan 0.000 0.418 206 G N -2.212 106.564 108.800 -0.040 0.000 3.265 206 G HA2 0.500 4.459 3.960 -0.001 0.000 0.171 206 G HA3 0.500 4.459 3.960 -0.001 0.000 0.171 206 G C 0.296 175.054 174.900 -0.236 0.000 1.110 206 G CA 1.354 46.391 45.100 -0.105 0.000 0.855 206 G HN 2.120 nan 8.290 nan 0.000 0.658 207 H N -1.461 117.341 119.070 -0.447 0.000 4.796 207 H HA -0.183 4.372 4.556 -0.002 0.000 0.086 207 H C 1.787 177.120 175.328 0.009 0.000 0.585 207 H CA 2.198 58.013 56.048 -0.388 0.000 1.116 207 H CB -1.332 27.950 29.762 -0.800 0.000 0.488 207 H HN 0.207 nan 8.280 nan 0.000 0.720 208 L N 0.173 121.310 121.223 -0.143 0.000 2.341 208 L HA 0.037 4.376 4.340 -0.001 0.000 0.214 208 L C 0.933 177.816 176.870 0.022 0.000 1.115 208 L CA 1.158 55.884 54.840 -0.191 0.000 0.820 208 L CB -0.222 41.526 42.059 -0.518 0.000 0.944 208 L HN 0.539 nan 8.230 nan 0.000 0.452 209 H N -1.461 117.486 119.070 -0.206 0.000 2.862 209 H HA -0.225 4.330 4.556 -0.002 0.000 0.290 209 H C -0.783 174.547 175.328 0.003 0.000 1.211 209 H CA 0.819 56.773 56.048 -0.157 0.000 1.140 209 H CB -1.946 27.664 29.762 -0.254 0.000 1.341 209 H HN 0.560 nan 8.280 nan 0.000 0.392 210 Y N -3.289 116.996 120.300 -0.025 0.000 2.638 210 Y HA 0.609 5.159 4.550 -0.002 0.000 0.335 210 Y C -0.653 175.214 175.900 -0.054 0.000 1.155 210 Y CA -1.224 56.853 58.100 -0.037 0.000 1.046 210 Y CB 0.925 39.376 38.460 -0.014 0.000 1.303 210 Y HN -0.059 nan 8.280 nan 0.000 0.460 211 S N 1.726 117.480 115.700 0.089 0.000 2.474 211 S HA 0.554 5.023 4.470 -0.001 0.000 0.276 211 S C -0.369 174.256 174.600 0.041 0.000 1.227 211 S CA -0.186 58.006 58.200 -0.013 0.000 1.050 211 S CB 0.794 63.999 63.200 0.008 0.000 0.939 211 S HN 0.778 nan 8.310 nan 0.000 0.490 212 T N 2.935 117.442 114.554 -0.079 0.000 2.853 212 T HA 0.548 4.897 4.350 -0.001 0.000 0.311 212 T C -2.040 172.626 174.700 -0.056 0.000 1.307 212 T CA -0.952 61.136 62.100 -0.021 0.000 1.019 212 T CB 0.924 69.777 68.868 -0.026 0.000 1.264 212 T HN 0.779 nan 8.240 nan 0.000 0.497 213 N N 1.496 120.188 118.700 -0.013 0.000 2.484 213 N HA 0.769 5.509 4.740 -0.001 0.000 0.269 213 N C -1.074 174.441 175.510 0.009 0.000 1.237 213 N CA -0.767 52.267 53.050 -0.027 0.000 0.838 213 N CB 1.951 40.418 38.487 -0.033 0.000 1.593 213 N HN 0.918 nan 8.380 nan 0.000 0.485 214 A N 0.147 122.976 122.820 0.014 0.000 2.588 214 A HA 0.788 5.108 4.320 -0.001 0.000 0.309 214 A C -0.984 176.637 177.584 0.061 0.000 1.173 214 A CA -0.303 51.760 52.037 0.044 0.000 0.631 214 A CB 0.771 19.805 19.000 0.057 0.000 1.364 214 A HN 0.954 nan 8.150 nan 0.000 0.526 215 T N -2.271 112.335 114.554 0.086 0.000 2.932 215 T HA 0.736 5.085 4.350 -0.001 0.000 0.289 215 T C -1.105 173.715 174.700 0.199 0.000 1.039 215 T CA -0.412 61.755 62.100 0.112 0.000 1.024 215 T CB 1.514 70.426 68.868 0.072 0.000 1.090 215 T HN 1.556 nan 8.240 nan 0.000 0.496 216 F N 3.645 123.603 119.950 0.014 0.000 2.562 216 F HA 0.442 4.970 4.527 0.001 0.000 0.319 216 F C 0.545 176.354 175.800 0.015 0.000 1.154 216 F CA -1.112 56.898 58.000 0.016 0.000 0.931 216 F CB 1.286 40.297 39.000 0.017 0.000 1.198 216 F HN 1.000 nan 8.300 nan 0.000 0.444 217 V N 3.751 123.351 119.914 -0.524 0.000 5.043 217 V HA -0.122 3.997 4.120 -0.001 0.000 0.267 217 V C 0.863 176.849 176.094 -0.180 0.000 0.597 217 V CA 1.404 63.458 62.300 -0.410 0.000 0.703 217 V CB -2.202 29.272 31.823 -0.582 0.000 0.558 217 V HN 2.561 nan 8.190 nan 0.000 1.038 218 G N -0.334 108.415 108.800 -0.086 0.000 2.176 218 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.253 218 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.253 218 G C -0.017 174.886 174.900 0.005 0.000 0.979 218 G CA 0.132 45.214 45.100 -0.029 0.000 0.641 218 G HN 1.436 nan 8.290 nan 0.000 0.530 219 I N 1.882 122.467 120.570 0.026 0.000 2.359 219 I HA 0.360 4.530 4.170 -0.001 0.000 0.294 219 I C -2.171 174.002 176.117 0.094 0.000 0.987 219 I CA -2.636 58.703 61.300 0.065 0.000 1.225 219 I CB 1.895 39.945 38.000 0.085 0.000 1.366 219 I HN -0.181 nan 8.210 nan 0.000 0.466 220 P HA 0.082 nan 4.420 nan 0.000 0.267 220 P C -0.807 176.526 177.300 0.055 0.000 1.205 220 P CA -0.049 63.099 63.100 0.080 0.000 0.765 220 P CB 0.613 32.382 31.700 0.114 0.000 0.828 221 V N 3.094 123.021 119.914 0.021 0.000 2.459 221 V HA 0.481 4.600 4.120 -0.001 0.000 0.295 221 V C 0.239 176.257 176.094 -0.127 0.000 1.029 221 V CA -0.254 62.028 62.300 -0.031 0.000 0.874 221 V CB 1.676 33.499 31.823 -0.000 0.000 0.985 221 V HN 0.506 nan 8.190 nan 0.000 0.438 222 S N 4.011 119.583 115.700 -0.213 0.000 2.659 222 S HA 0.632 5.101 4.470 -0.001 0.000 0.312 222 S C -0.916 173.639 174.600 -0.075 0.000 1.114 222 S CA -0.458 57.573 58.200 -0.282 0.000 1.063 222 S CB 1.350 64.075 63.200 -0.793 0.000 0.996 222 S HN 0.464 nan 8.310 nan 0.000 0.478 223 V N 4.979 124.837 119.914 -0.094 0.000 2.350 223 V HA 0.637 4.756 4.120 -0.001 0.000 0.276 223 V C 0.744 176.732 176.094 -0.176 0.000 1.028 223 V CA -0.642 61.597 62.300 -0.101 0.000 0.860 223 V CB 0.760 32.463 31.823 -0.200 0.000 0.990 223 V HN 1.026 nan 8.190 nan 0.000 0.453 224 A N 4.256 126.906 122.820 -0.283 0.000 2.388 224 A HA 0.569 4.888 4.320 -0.001 0.000 0.257 224 A C 0.728 178.128 177.584 -0.306 0.000 1.095 224 A CA 0.126 51.889 52.037 -0.457 0.000 0.791 224 A CB 0.703 19.129 19.000 -0.956 0.000 1.029 224 A HN 0.760 nan 8.150 nan 0.000 0.489 225 S N 0.064 115.616 115.700 -0.246 0.000 2.625 225 S HA 0.554 5.023 4.470 -0.001 0.000 0.258 225 S C 0.562 175.000 174.600 -0.271 0.000 1.256 225 S CA 0.136 58.209 58.200 -0.212 0.000 0.983 225 S CB 0.302 63.431 63.200 -0.118 0.000 1.032 225 S HN 1.565 nan 8.310 nan 0.000 0.572 226 A N 0.161 122.789 122.820 -0.320 0.000 2.306 226 A HA 0.539 4.858 4.320 -0.001 0.000 0.330 226 A C 1.152 178.605 177.584 -0.219 0.000 1.146 226 A CA 0.050 51.847 52.037 -0.400 0.000 0.827 226 A CB 0.615 19.120 19.000 -0.825 0.000 1.178 226 A HN 0.937 nan 8.150 nan 0.000 0.490 227 T N -2.534 111.934 114.554 -0.144 0.000 3.043 227 T HA -0.104 4.245 4.350 -0.001 0.000 0.263 227 T C 1.591 176.265 174.700 -0.043 0.000 1.094 227 T CA 1.520 63.577 62.100 -0.071 0.000 1.127 227 T CB -1.176 67.680 68.868 -0.020 0.000 0.905 227 T HN 0.952 nan 8.240 nan 0.000 0.490 228 C N 0.331 119.601 119.300 -0.049 0.000 2.602 228 C HA 0.574 5.034 4.460 -0.001 0.000 0.282 228 C C 0.876 175.927 174.990 0.102 0.000 1.313 228 C CA -0.492 58.541 59.018 0.025 0.000 1.699 228 C CB -1.210 26.571 27.740 0.069 0.000 2.124 228 C HN 0.689 nan 8.230 nan 0.000 0.509 229 Y N 0.763 121.063 120.300 -0.000 0.000 2.624 229 Y HA 0.671 5.220 4.550 -0.001 0.000 0.334 229 Y C -0.651 175.319 175.900 0.116 0.000 1.155 229 Y CA -0.404 57.715 58.100 0.031 0.000 1.046 229 Y CB 0.712 39.175 38.460 0.005 0.000 1.316 229 Y HN 0.346 nan 8.280 nan 0.000 0.457 230 T N -0.200 114.424 114.554 0.116 0.000 2.901 230 T HA 0.434 4.784 4.350 -0.001 0.000 0.293 230 T C -1.011 173.796 174.700 0.178 0.000 1.084 230 T CA -1.086 61.050 62.100 0.060 0.000 1.008 230 T CB 1.940 70.831 68.868 0.039 0.000 1.170 230 T HN 0.722 nan 8.240 nan 0.000 0.509 231 Q N 1.756 121.655 119.800 0.165 0.000 2.332 231 Q HA 0.219 4.558 4.340 -0.001 0.000 0.263 231 Q C -0.599 175.434 176.000 0.055 0.000 0.979 231 Q CA -0.057 55.824 55.803 0.130 0.000 0.885 231 Q CB 0.936 29.754 28.738 0.133 0.000 1.218 231 Q HN 0.711 nan 8.270 nan 0.000 0.405 232 D N 2.794 123.211 120.400 0.028 0.000 2.339 232 D HA 0.091 4.730 4.640 -0.001 0.000 0.241 232 D C -0.010 176.254 176.300 -0.059 0.000 1.183 232 D CA -0.395 53.602 54.000 -0.006 0.000 0.859 232 D CB 0.690 41.494 40.800 0.005 0.000 1.067 232 D HN 0.246 nan 8.370 nan 0.000 0.484 233 L N 3.544 124.711 121.223 -0.093 0.000 2.645 233 L HA 0.088 4.427 4.340 -0.001 0.000 0.234 233 L C 1.938 178.755 176.870 -0.087 0.000 1.165 233 L CA 0.519 55.273 54.840 -0.143 0.000 0.944 233 L CB -0.363 41.569 42.059 -0.211 0.000 1.149 233 L HN 0.502 nan 8.230 nan 0.000 0.446 234 T N -5.432 109.089 114.554 -0.055 0.000 3.129 234 T HA 0.198 4.548 4.350 -0.001 0.000 0.267 234 T C 0.581 175.261 174.700 -0.033 0.000 1.018 234 T CA -0.216 61.861 62.100 -0.039 0.000 0.903 234 T CB -0.071 68.782 68.868 -0.025 0.000 1.067 234 T HN -0.075 nan 8.240 nan 0.000 0.549 235 V N 2.673 122.564 119.914 -0.039 0.000 2.872 235 V HA 0.544 4.663 4.120 -0.001 0.000 0.307 235 V C 0.960 177.035 176.094 -0.030 0.000 1.072 235 V CA -0.453 61.828 62.300 -0.032 0.000 1.148 235 V CB -0.049 31.754 31.823 -0.033 0.000 0.954 235 V HN 0.768 nan 8.190 nan 0.000 0.490 236 A N 6.096 128.902 122.820 -0.023 0.000 2.598 236 A HA 0.416 4.735 4.320 -0.001 0.000 0.239 236 A C 0.839 178.410 177.584 -0.022 0.000 1.032 236 A CA 0.481 52.506 52.037 -0.020 0.000 0.760 236 A CB -0.463 18.528 19.000 -0.016 0.000 0.946 236 A HN 2.083 nan 8.150 nan 0.000 0.512 237 A N 2.385 125.192 122.820 -0.021 0.000 2.548 237 A HA 0.483 4.803 4.320 -0.001 0.000 0.247 237 A C 1.719 179.294 177.584 -0.016 0.000 1.067 237 A CA 0.923 52.948 52.037 -0.021 0.000 0.757 237 A CB -0.687 18.303 19.000 -0.016 0.000 0.996 237 A HN 2.786 nan 8.150 nan 0.000 0.504 238 G N 1.515 110.305 108.800 -0.016 0.000 2.254 238 G HA2 0.017 3.976 3.960 -0.001 0.000 0.225 238 G HA3 0.017 3.976 3.960 -0.001 0.000 0.225 238 G C 0.873 175.767 174.900 -0.010 0.000 1.003 238 G CA 0.362 45.456 45.100 -0.010 0.000 0.622 238 G HN 1.870 nan 8.290 nan 0.000 0.507 239 G N -1.195 107.596 108.800 -0.016 0.000 2.642 239 G HA2 0.738 4.697 3.960 -0.001 0.000 0.291 239 G HA3 0.738 4.697 3.960 -0.001 0.000 0.291 239 G C -0.406 174.483 174.900 -0.018 0.000 1.345 239 G CA 0.574 45.664 45.100 -0.015 0.000 1.043 239 G HN 1.153 nan 8.290 nan 0.000 0.528 240 T N -1.366 113.179 114.554 -0.016 0.000 3.041 240 T HA 0.603 4.952 4.350 -0.001 0.000 0.321 240 T C -1.359 173.336 174.700 -0.008 0.000 1.184 240 T CA -0.697 61.397 62.100 -0.011 0.000 1.050 240 T CB 1.417 70.284 68.868 -0.002 0.000 1.159 240 T HN 0.626 nan 8.240 nan 0.000 0.469 241 R N 2.704 123.206 120.500 0.004 0.000 2.512 241 R HA 0.570 4.909 4.340 -0.001 0.000 0.291 241 R C 0.068 176.399 176.300 0.052 0.000 1.097 241 R CA -0.557 55.549 56.100 0.010 0.000 0.940 241 R CB 1.176 31.476 30.300 -0.000 0.000 1.198 241 R HN 0.851 nan 8.270 nan 0.000 0.429 242 G N 2.731 111.575 108.800 0.074 0.000 2.503 242 G HA2 0.463 4.422 3.960 -0.001 0.000 0.257 242 G HA3 0.463 4.422 3.960 -0.001 0.000 0.257 242 G C -0.800 174.173 174.900 0.122 0.000 1.214 242 G CA -0.468 44.755 45.100 0.205 0.000 0.839 242 G HN 0.624 nan 8.290 nan 0.000 0.559 243 R N 0.014 120.646 120.500 0.219 0.000 2.707 243 R HA 0.438 4.778 4.340 -0.001 0.000 0.272 243 R C -1.440 174.948 176.300 0.148 0.000 1.011 243 R CA -1.079 55.092 56.100 0.119 0.000 0.893 243 R CB 0.984 31.328 30.300 0.073 0.000 1.233 243 R HN 0.294 nan 8.270 nan 0.000 0.464 244 D N 0.629 121.079 120.400 0.083 0.000 2.508 244 D HA 0.477 5.116 4.640 -0.001 0.000 0.224 244 D C -0.577 175.755 176.300 0.053 0.000 1.171 244 D CA 0.738 54.782 54.000 0.072 0.000 1.006 244 D CB 0.146 40.968 40.800 0.036 0.000 1.073 244 D HN 0.815 nan 8.370 nan 0.000 0.513 245 G N 0.665 109.502 108.800 0.061 0.000 2.355 245 G HA2 0.526 4.485 3.960 -0.001 0.000 0.296 245 G HA3 0.526 4.485 3.960 -0.001 0.000 0.296 245 G C -0.024 174.896 174.900 0.035 0.000 1.507 245 G CA 0.077 45.200 45.100 0.038 0.000 0.823 245 G HN 0.805 nan 8.290 nan 0.000 0.569 246 A N -0.731 122.101 122.820 0.019 0.000 2.816 246 A HA -0.176 4.143 4.320 -0.001 0.000 0.270 246 A C 0.872 178.454 177.584 -0.004 0.000 1.413 246 A CA 2.473 54.517 52.037 0.011 0.000 0.866 246 A CB -2.129 16.883 19.000 0.019 0.000 1.032 246 A HN 1.390 nan 8.150 nan 0.000 0.642 247 Q N -1.043 118.752 119.800 -0.008 0.000 2.492 247 Q HA 0.555 4.895 4.340 -0.001 0.000 0.238 247 Q C 0.996 176.971 176.000 -0.042 0.000 1.045 247 Q CA 1.187 56.970 55.803 -0.034 0.000 0.934 247 Q CB 0.654 29.376 28.738 -0.026 0.000 1.276 247 Q HN 1.591 nan 8.270 nan 0.000 0.521 248 G N -1.464 107.296 108.800 -0.067 0.000 2.360 248 G HA2 0.395 4.355 3.960 -0.001 0.000 0.276 248 G HA3 0.395 4.355 3.960 -0.001 0.000 0.276 248 G C -1.261 173.578 174.900 -0.103 0.000 1.256 248 G CA -0.299 44.760 45.100 -0.068 0.000 0.890 248 G HN 1.154 nan 8.290 nan 0.000 0.486 249 C N -1.870 117.367 119.300 -0.105 0.000 3.311 249 C HA 0.944 5.403 4.460 -0.001 0.000 0.366 249 C C -0.777 174.132 174.990 -0.136 0.000 1.694 249 C CA -1.175 57.750 59.018 -0.154 0.000 1.244 249 C CB 1.086 28.733 27.740 -0.154 0.000 2.038 249 C HN 0.839 nan 8.230 nan 0.000 0.436 250 N N 0.057 118.661 118.700 -0.160 0.000 2.362 250 N HA 0.795 5.534 4.740 -0.001 0.000 0.299 250 N C -1.475 174.043 175.510 0.012 0.000 1.170 250 N CA -0.362 52.644 53.050 -0.072 0.000 0.825 250 N CB 1.632 40.067 38.487 -0.087 0.000 1.299 250 N HN 0.860 nan 8.380 nan 0.000 0.502 251 L N 1.058 122.303 121.223 0.035 0.000 2.341 251 L HA 0.644 4.983 4.340 -0.001 0.000 0.278 251 L C -1.385 175.525 176.870 0.067 0.000 1.005 251 L CA -0.671 54.199 54.840 0.049 0.000 0.818 251 L CB 1.550 43.607 42.059 -0.004 0.000 1.259 251 L HN 0.268 nan 8.230 nan 0.000 0.418 252 V N 4.488 124.467 119.914 0.110 0.000 2.448 252 V HA 0.448 4.567 4.120 -0.001 0.000 0.295 252 V C -0.980 175.213 176.094 0.166 0.000 1.025 252 V CA -0.598 61.733 62.300 0.053 0.000 0.859 252 V CB 1.257 33.114 31.823 0.056 0.000 0.988 252 V HN 0.678 nan 8.190 nan 0.000 0.431 253 H N 2.698 121.698 119.070 -0.116 0.000 2.587 253 H HA 0.555 5.110 4.556 -0.002 0.000 0.325 253 H C -0.519 174.693 175.328 -0.193 0.000 1.012 253 H CA -0.611 55.333 56.048 -0.173 0.000 1.213 253 H CB 1.871 31.571 29.762 -0.103 0.000 1.431 253 H HN 0.399 nan 8.280 nan 0.000 0.492 254 V N 6.085 125.912 119.914 -0.145 0.000 2.348 254 V HA 0.196 4.315 4.120 -0.001 0.000 0.270 254 V C -0.296 175.692 176.094 -0.176 0.000 1.037 254 V CA -0.532 61.739 62.300 -0.048 0.000 0.872 254 V CB -0.485 31.378 31.823 0.067 0.000 1.002 254 V HN 0.631 nan 8.190 nan 0.000 0.464 255 Y N 5.559 125.884 120.300 0.041 0.000 2.480 255 Y HA 0.358 4.907 4.550 -0.002 0.000 0.323 255 Y C -1.191 174.739 175.900 0.050 0.000 1.267 255 Y CA -2.011 56.110 58.100 0.035 0.000 1.336 255 Y CB 0.608 39.083 38.460 0.025 0.000 1.361 255 Y HN 0.379 nan 8.280 nan 0.000 0.518 256 P HA -0.136 nan 4.420 nan 0.000 0.218 256 P C 0.115 177.491 177.300 0.127 0.000 1.148 256 P CA 1.837 65.020 63.100 0.139 0.000 0.822 256 P CB 0.339 32.108 31.700 0.115 0.000 0.784 257 D N -3.175 117.314 120.400 0.149 0.000 2.500 257 D HA 0.144 4.783 4.640 -0.001 0.000 0.217 257 D C 0.402 176.757 176.300 0.092 0.000 1.159 257 D CA 0.547 54.608 54.000 0.103 0.000 0.828 257 D CB 0.924 41.778 40.800 0.090 0.000 1.039 257 D HN 0.073 nan 8.370 nan 0.000 0.512 258 T N -0.495 114.133 114.554 0.123 0.000 2.786 258 T HA 0.406 4.755 4.350 -0.001 0.000 0.316 258 T C -1.954 172.835 174.700 0.148 0.000 1.503 258 T CA -0.465 61.690 62.100 0.091 0.000 1.019 258 T CB 1.664 70.537 68.868 0.008 0.000 1.415 258 T HN -0.298 nan 8.240 nan 0.000 0.496 259 V N 2.838 122.806 119.914 0.091 0.000 2.487 259 V HA 0.627 4.746 4.120 -0.001 0.000 0.298 259 V C -0.281 175.780 176.094 -0.055 0.000 1.028 259 V CA -0.694 61.629 62.300 0.038 0.000 0.860 259 V CB 1.672 33.484 31.823 -0.017 0.000 0.991 259 V HN 0.750 nan 8.190 nan 0.000 0.427 260 V N 4.816 124.706 119.914 -0.040 0.000 2.394 260 V HA 0.485 4.604 4.120 -0.001 0.000 0.282 260 V C -0.333 175.593 176.094 -0.279 0.000 1.031 260 V CA -0.612 61.641 62.300 -0.078 0.000 0.881 260 V CB 1.288 33.145 31.823 0.055 0.000 0.982 260 V HN 0.806 nan 8.190 nan 0.000 0.451 261 H N 2.384 121.479 119.070 0.041 0.000 2.466 261 H HA 0.625 5.179 4.556 -0.002 0.000 0.338 261 H C -0.694 174.629 175.328 -0.009 0.000 1.091 261 H CA -0.414 55.652 56.048 0.030 0.000 1.207 261 H CB 2.094 31.885 29.762 0.048 0.000 1.466 261 H HN 0.593 nan 8.280 nan 0.000 0.493 262 S N 1.879 117.617 115.700 0.063 0.000 2.538 262 S HA 0.260 4.729 4.470 -0.001 0.000 0.288 262 S C -0.049 174.553 174.600 0.003 0.000 1.108 262 S CA -0.797 57.406 58.200 0.006 0.000 0.971 262 S CB 2.298 65.462 63.200 -0.062 0.000 1.041 262 S HN 0.280 nan 8.310 nan 0.000 0.483 263 V N 3.654 123.564 119.914 -0.005 0.000 2.488 263 V HA 0.329 4.448 4.120 -0.001 0.000 0.277 263 V C -0.236 175.845 176.094 -0.022 0.000 1.046 263 V CA -0.182 62.105 62.300 -0.021 0.000 0.986 263 V CB 0.472 32.285 31.823 -0.017 0.000 0.989 263 V HN 0.745 nan 8.190 nan 0.000 0.475 264 I N 7.963 128.515 120.570 -0.031 0.000 2.347 264 I HA 0.316 4.485 4.170 -0.001 0.000 0.283 264 I C -2.272 173.830 176.117 -0.026 0.000 1.058 264 I CA -1.766 59.521 61.300 -0.021 0.000 1.202 264 I CB 1.380 39.371 38.000 -0.015 0.000 1.386 264 I HN 0.447 nan 8.210 nan 0.000 0.475 265 P HA 0.149 nan 4.420 nan 0.000 0.272 265 P C -0.062 177.231 177.300 -0.012 0.000 1.240 265 P CA -0.495 62.596 63.100 -0.016 0.000 0.791 265 P CB 0.631 32.327 31.700 -0.006 0.000 0.978 266 L N 0.598 121.813 121.223 -0.013 0.000 2.573 266 L HA 0.028 4.367 4.340 -0.001 0.000 0.290 266 L C 1.560 178.429 176.870 -0.001 0.000 1.247 266 L CA 0.247 55.082 54.840 -0.009 0.000 0.876 266 L CB -0.612 41.442 42.059 -0.009 0.000 1.123 266 L HN 0.509 nan 8.230 nan 0.000 0.505 267 G N 1.378 110.180 108.800 0.003 0.000 2.636 267 G HA2 0.492 4.451 3.960 -0.001 0.000 0.246 267 G HA3 0.492 4.451 3.960 -0.001 0.000 0.246 267 G C 0.209 175.111 174.900 0.004 0.000 1.216 267 G CA 0.404 45.509 45.100 0.008 0.000 0.854 267 G HN 1.094 nan 8.290 nan 0.000 0.572 268 G N -1.709 107.094 108.800 0.005 0.000 2.373 268 G HA2 0.608 4.568 3.960 -0.001 0.000 0.634 268 G HA3 0.608 4.568 3.960 -0.001 0.000 0.634 268 G C 0.197 175.099 174.900 0.002 0.000 1.267 268 G CA 0.439 45.539 45.100 -0.000 0.000 1.008 268 G HN 2.860 nan 8.290 nan 0.000 0.497 269 G N -1.198 107.602 108.800 -0.001 0.000 2.719 269 G HA2 0.413 4.372 3.960 -0.001 0.000 0.686 269 G HA3 0.413 4.372 3.960 -0.001 0.000 0.686 269 G C -0.361 174.539 174.900 -0.000 0.000 1.201 269 G CA 0.332 45.433 45.100 0.002 0.000 0.768 269 G HN 1.215 nan 8.290 nan 0.000 0.629 270 E N 0.673 120.873 120.200 0.000 0.000 2.392 270 E HA 0.324 4.673 4.350 -0.001 0.000 0.264 270 E C 1.108 177.712 176.600 0.007 0.000 1.024 270 E CA 0.203 56.603 56.400 -0.001 0.000 0.903 270 E CB 0.455 30.155 29.700 -0.000 0.000 0.963 270 E HN 0.563 nan 8.360 nan 0.000 0.432 271 T N 1.665 116.223 114.554 0.007 0.000 2.902 271 T HA 0.179 4.528 4.350 -0.001 0.000 0.301 271 T C 0.141 174.860 174.700 0.031 0.000 1.012 271 T CA -0.186 61.929 62.100 0.026 0.000 1.151 271 T CB 0.370 69.255 68.868 0.029 0.000 0.946 271 T HN 0.103 nan 8.240 nan 0.000 0.542 272 V N 3.303 123.240 119.914 0.040 0.000 2.487 272 V HA 0.752 4.871 4.120 -0.001 0.000 0.298 272 V C 0.785 176.905 176.094 0.043 0.000 1.028 272 V CA 0.080 62.400 62.300 0.034 0.000 0.860 272 V CB 0.850 32.688 31.823 0.026 0.000 0.991 272 V HN 1.324 nan 8.190 nan 0.000 0.427 273 G N 4.659 113.482 108.800 0.038 0.000 2.693 273 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.226 273 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.226 273 G C -0.120 174.815 174.900 0.059 0.000 1.354 273 G CA -0.248 44.876 45.100 0.040 0.000 0.873 273 G HN 0.800 nan 8.290 nan 0.000 0.562 274 T N 0.914 115.500 114.554 0.053 0.000 2.817 274 T HA 0.466 4.815 4.350 -0.001 0.000 0.293 274 T C 0.052 174.813 174.700 0.102 0.000 0.964 274 T CA 0.305 62.447 62.100 0.070 0.000 1.085 274 T CB 1.053 69.940 68.868 0.032 0.000 0.921 274 T HN 0.861 nan 8.240 nan 0.000 0.502 275 F N 4.699 124.653 119.950 0.008 0.000 2.438 275 F HA 0.479 5.005 4.527 -0.001 0.000 0.356 275 F C -0.549 175.257 175.800 0.010 0.000 1.099 275 F CA -0.815 57.191 58.000 0.009 0.000 1.185 275 F CB 0.487 39.492 39.000 0.009 0.000 1.115 275 F HN 0.227 nan 8.300 nan 0.000 0.526 276 V N 6.802 126.213 119.914 -0.837 0.000 2.334 276 V HA 0.271 4.390 4.120 -0.001 0.000 0.281 276 V C -0.037 175.441 176.094 -1.027 0.000 1.016 276 V CA -0.635 61.247 62.300 -0.697 0.000 0.832 276 V CB 0.907 32.542 31.823 -0.315 0.000 0.999 276 V HN 0.951 nan 8.190 nan 0.000 0.439 277 S N 5.626 120.840 115.700 -0.809 0.000 2.584 277 S HA 0.277 4.746 4.470 -0.001 0.000 0.270 277 S C -1.521 172.956 174.600 -0.204 0.000 1.346 277 S CA -0.712 57.238 58.200 -0.417 0.000 1.018 277 S CB 0.967 64.128 63.200 -0.066 0.000 0.899 277 S HN 0.500 nan 8.310 nan 0.000 0.542 278 P HA -0.031 nan 4.420 nan 0.000 0.215 278 P C 1.742 179.023 177.300 -0.033 0.000 1.157 278 P CA 1.813 64.891 63.100 -0.037 0.000 0.874 278 P CB -0.541 31.164 31.700 0.008 0.000 0.790 279 G N -0.353 108.435 108.800 -0.020 0.000 2.418 279 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.217 279 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.217 279 G C 1.542 176.426 174.900 -0.026 0.000 1.158 279 G CA 0.688 45.780 45.100 -0.013 0.000 0.771 279 G HN 0.314 nan 8.290 nan 0.000 0.545 280 Q N 0.127 119.897 119.800 -0.051 0.000 2.119 280 Q HA 0.074 4.413 4.340 -0.001 0.000 0.201 280 Q C 2.973 178.936 176.000 -0.061 0.000 0.972 280 Q CA 1.132 56.900 55.803 -0.059 0.000 0.847 280 Q CB -0.221 28.462 28.738 -0.092 0.000 0.903 280 Q HN 0.486 nan 8.270 nan 0.000 0.433 281 A N 1.261 124.035 122.820 -0.077 0.000 1.898 281 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 281 A C 1.978 179.547 177.584 -0.026 0.000 1.181 281 A CA 1.176 53.177 52.037 -0.059 0.000 0.620 281 A CB -0.353 18.607 19.000 -0.067 0.000 0.819 281 A HN 0.198 nan 8.150 nan 0.000 0.442 282 R N -0.901 119.589 120.500 -0.017 0.000 2.091 282 R HA -0.157 4.182 4.340 -0.001 0.000 0.238 282 R C 2.542 178.844 176.300 0.003 0.000 1.136 282 R CA 1.637 57.738 56.100 0.001 0.000 0.959 282 R CB -0.367 29.936 30.300 0.004 0.000 0.856 282 R HN 0.568 nan 8.270 nan 0.000 0.437 283 R N 1.511 122.007 120.500 -0.005 0.000 2.073 283 R HA -0.142 4.197 4.340 -0.001 0.000 0.234 283 R C 1.943 178.242 176.300 -0.002 0.000 1.134 283 R CA 1.689 57.788 56.100 -0.003 0.000 0.952 283 R CB 0.001 30.297 30.300 -0.007 0.000 0.850 283 R HN 0.111 nan 8.270 nan 0.000 0.433 284 K N 0.126 120.520 120.400 -0.011 0.000 2.057 284 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 284 K C 2.117 178.716 176.600 -0.001 0.000 1.049 284 K CA 1.653 57.934 56.287 -0.010 0.000 0.931 284 K CB -0.148 32.338 32.500 -0.022 0.000 0.714 284 K HN 0.235 nan 8.250 nan 0.000 0.440 285 I N 0.867 121.439 120.570 0.003 0.000 2.179 285 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 285 I C 2.490 178.624 176.117 0.030 0.000 1.088 285 I CA 1.144 62.453 61.300 0.015 0.000 1.357 285 I CB -0.366 37.646 38.000 0.020 0.000 1.051 285 I HN 0.149 nan 8.210 nan 0.000 0.409 286 A N 0.404 123.244 122.820 0.033 0.000 1.933 286 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 286 A C 2.202 179.804 177.584 0.029 0.000 1.175 286 A CA 1.477 53.538 52.037 0.040 0.000 0.628 286 A CB -0.438 18.580 19.000 0.031 0.000 0.814 286 A HN 0.388 nan 8.150 nan 0.000 0.444 287 E N 0.147 120.357 120.200 0.017 0.000 2.204 287 E HA -0.073 4.276 4.350 -0.001 0.000 0.194 287 E C 1.802 178.409 176.600 0.012 0.000 0.989 287 E CA 1.084 57.491 56.400 0.012 0.000 0.824 287 E CB -0.331 29.372 29.700 0.005 0.000 0.756 287 E HN 0.498 nan 8.360 nan 0.000 0.477 288 S N -0.601 115.106 115.700 0.013 0.000 2.603 288 S HA 0.130 4.599 4.470 -0.001 0.000 0.220 288 S C 1.224 175.835 174.600 0.017 0.000 0.967 288 S CA 0.634 58.840 58.200 0.010 0.000 0.920 288 S CB 0.272 63.475 63.200 0.004 0.000 0.773 288 S HN 0.499 nan 8.310 nan 0.000 0.529 289 G N 1.324 110.142 108.800 0.031 0.000 2.149 289 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.235 289 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.235 289 G C -0.127 174.813 174.900 0.067 0.000 1.018 289 G CA -0.053 45.075 45.100 0.046 0.000 0.728 289 G HN 0.484 nan 8.290 nan 0.000 0.508 290 I N -0.161 120.451 120.570 0.069 0.000 2.646 290 I HA 0.791 4.960 4.170 -0.001 0.000 0.299 290 I C 0.140 176.346 176.117 0.148 0.000 1.036 290 I CA -1.561 59.770 61.300 0.053 0.000 1.074 290 I CB 1.798 39.789 38.000 -0.014 0.000 1.258 290 I HN 0.204 nan 8.210 nan 0.000 0.430 291 F N 4.137 124.086 119.950 -0.002 0.000 2.588 291 F HA 0.776 5.302 4.527 -0.001 0.000 0.314 291 F C -1.274 174.530 175.800 0.007 0.000 1.069 291 F CA -1.090 56.911 58.000 0.001 0.000 0.931 291 F CB 1.013 40.013 39.000 -0.001 0.000 1.260 291 F HN 0.109 nan 8.300 nan 0.000 0.465 292 I N 2.542 123.154 120.570 0.071 0.000 2.321 292 I HA 0.223 4.392 4.170 -0.001 0.000 0.291 292 I C -0.200 175.983 176.117 0.109 0.000 0.998 292 I CA -0.632 60.660 61.300 -0.014 0.000 1.227 292 I CB 1.349 39.373 38.000 0.039 0.000 1.368 292 I HN 0.649 nan 8.210 nan 0.000 0.466 293 E N 8.068 128.280 120.200 0.020 0.000 2.376 293 E HA 0.118 4.468 4.350 -0.001 0.000 0.266 293 E C -2.111 174.551 176.600 0.104 0.000 1.009 293 E CA -1.492 54.992 56.400 0.140 0.000 0.902 293 E CB 0.340 30.084 29.700 0.074 0.000 0.972 293 E HN 0.308 nan 8.360 nan 0.000 0.439 294 P HA -0.072 nan 4.420 nan 0.000 0.270 294 P C -0.150 177.159 177.300 0.016 0.000 1.223 294 P CA -0.165 62.963 63.100 0.047 0.000 0.785 294 P CB 0.724 32.444 31.700 0.034 0.000 0.923 295 S N 0.980 116.664 115.700 -0.026 0.000 2.568 295 S HA 0.010 4.479 4.470 -0.001 0.000 0.282 295 S C 1.538 176.096 174.600 -0.071 0.000 1.338 295 S CA -0.250 57.906 58.200 -0.072 0.000 1.045 295 S CB -0.058 63.060 63.200 -0.137 0.000 0.873 295 S HN 0.283 nan 8.310 nan 0.000 0.516 296 R N 2.427 122.878 120.500 -0.082 0.000 2.193 296 R HA -0.001 4.338 4.340 -0.001 0.000 0.229 296 R C 1.552 177.786 176.300 -0.110 0.000 1.110 296 R CA 1.183 57.237 56.100 -0.077 0.000 0.988 296 R CB -0.110 30.150 30.300 -0.067 0.000 0.871 296 R HN 0.597 nan 8.270 nan 0.000 0.458 297 R N 0.388 120.785 120.500 -0.171 0.000 2.427 297 R HA 0.061 4.401 4.340 -0.001 0.000 0.262 297 R C 0.117 176.332 176.300 -0.142 0.000 0.943 297 R CA -0.289 55.697 56.100 -0.190 0.000 1.081 297 R CB 0.192 30.291 30.300 -0.334 0.000 1.166 297 R HN 0.130 nan 8.270 nan 0.000 0.534 298 D N 0.000 120.336 120.400 -0.107 0.000 6.856 298 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 298 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 298 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683