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 2rbg_1_B DATA FIRST_RESID 3 DATA SEQUENCE YKNILTLISV NNDNFENYFR KIFLDVRSSG SKKTTINVFT EIQYQELVTL DATA SEQUENCE IREALLENID IGYELFLWKK NEVDIFLKNL EKSEVDGLLV YcDDENKVFX DATA SEQUENCE SKIVDNLPTA IKRNLIKDFc RKLS 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.928 175.900 0.047 0.000 1.272 3 Y CA 0.000 58.125 58.100 0.041 0.000 1.940 3 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 4 K N -0.294 120.227 120.400 0.202 0.000 2.481 4 K HA 0.383 4.704 4.320 0.001 0.000 0.210 4 K C -0.371 176.313 176.600 0.139 0.000 1.161 4 K CA -0.028 56.344 56.287 0.141 0.000 1.023 4 K CB 1.013 33.568 32.500 0.092 0.000 0.971 4 K HN 0.325 nan 8.250 nan 0.000 0.577 5 N N 1.473 120.267 118.700 0.157 0.000 2.664 5 N HA 0.207 4.948 4.740 0.001 0.000 0.268 5 N C -1.627 173.964 175.510 0.135 0.000 1.222 5 N CA -0.535 52.598 53.050 0.139 0.000 0.805 5 N CB 0.996 39.555 38.487 0.121 0.000 1.399 5 N HN 0.077 nan 8.380 nan 0.000 0.547 6 I N 2.620 123.262 120.570 0.120 0.000 2.371 6 I HA 0.280 4.451 4.170 0.001 0.000 0.290 6 I C 0.115 176.296 176.117 0.108 0.000 1.028 6 I CA -0.844 60.503 61.300 0.078 0.000 1.345 6 I CB 0.781 38.803 38.000 0.037 0.000 1.407 6 I HN 0.449 nan 8.210 nan 0.000 0.501 7 L N 7.579 128.865 121.223 0.104 0.000 2.260 7 L HA 0.387 4.728 4.340 0.001 0.000 0.289 7 L C -0.017 176.938 176.870 0.143 0.000 1.057 7 L CA 0.540 55.473 54.840 0.155 0.000 0.811 7 L CB 0.808 42.964 42.059 0.162 0.000 1.184 7 L HN 0.558 nan 8.230 nan 0.000 0.429 8 T N 6.765 121.420 114.554 0.167 0.000 2.779 8 T HA 0.593 4.944 4.350 0.001 0.000 0.280 8 T C -0.387 174.431 174.700 0.198 0.000 0.987 8 T CA -0.344 61.849 62.100 0.155 0.000 0.966 8 T CB 0.826 69.739 68.868 0.074 0.000 0.933 8 T HN 0.443 nan 8.240 nan 0.000 0.442 9 L N 4.365 125.722 121.223 0.223 0.000 2.341 9 L HA 0.734 5.075 4.340 0.001 0.000 0.278 9 L C -0.606 176.447 176.870 0.304 0.000 1.005 9 L CA -0.996 54.010 54.840 0.277 0.000 0.818 9 L CB 1.875 44.069 42.059 0.226 0.000 1.259 9 L HN 0.561 nan 8.230 nan 0.000 0.418 10 I N 1.685 122.456 120.570 0.336 0.000 2.692 10 I HA 0.496 4.666 4.170 0.001 0.000 0.293 10 I C -1.236 175.102 176.117 0.368 0.000 1.200 10 I CA 0.052 61.533 61.300 0.301 0.000 1.036 10 I CB 2.348 40.435 38.000 0.145 0.000 1.258 10 I HN 0.602 nan 8.210 nan 0.000 0.421 11 S N 7.153 123.002 115.700 0.248 0.000 2.737 11 S HA 0.727 5.198 4.470 0.001 0.000 0.269 11 S C -1.276 173.320 174.600 -0.005 0.000 1.150 11 S CA -0.405 57.936 58.200 0.236 0.000 1.077 11 S CB 0.898 64.287 63.200 0.314 0.000 1.075 11 S HN 0.710 nan 8.310 nan 0.000 0.476 12 V N 2.244 122.043 119.914 -0.192 0.000 3.159 12 V HA 0.676 4.797 4.120 0.001 0.000 0.308 12 V C -0.299 175.465 176.094 -0.549 0.000 1.190 12 V CA -1.430 60.601 62.300 -0.448 0.000 1.037 12 V CB 1.364 32.714 31.823 -0.788 0.000 1.060 12 V HN 0.780 nan 8.190 nan 0.000 0.437 13 N N 1.853 120.299 118.700 -0.423 0.000 2.415 13 N HA 0.166 4.907 4.740 0.001 0.000 0.248 13 N C 0.559 175.753 175.510 -0.526 0.000 1.271 13 N CA -0.160 52.687 53.050 -0.339 0.000 0.913 13 N CB 0.231 38.608 38.487 -0.184 0.000 1.129 13 N HN 0.777 nan 8.380 nan 0.000 0.444 14 N N 1.561 120.077 118.700 -0.308 0.000 2.094 14 N HA -0.199 4.542 4.740 0.001 0.000 0.191 14 N C 0.740 176.210 175.510 -0.068 0.000 1.023 14 N CA 1.389 54.356 53.050 -0.137 0.000 0.857 14 N CB -0.491 38.035 38.487 0.066 0.000 1.013 14 N HN 0.670 nan 8.380 nan 0.000 0.426 15 D N -0.668 119.690 120.400 -0.070 0.000 2.378 15 D HA -0.039 4.602 4.640 0.001 0.000 0.227 15 D C 0.730 177.035 176.300 0.008 0.000 1.012 15 D CA 0.600 54.596 54.000 -0.007 0.000 0.905 15 D CB -0.314 40.485 40.800 -0.001 0.000 0.895 15 D HN 0.101 nan 8.370 nan 0.000 0.532 16 N N -0.902 117.749 118.700 -0.081 0.000 2.220 16 N HA 0.083 4.824 4.740 0.001 0.000 0.195 16 N C 0.627 176.213 175.510 0.127 0.000 1.123 16 N CA -0.141 52.923 53.050 0.023 0.000 0.874 16 N CB 0.011 38.433 38.487 -0.108 0.000 0.995 16 N HN 0.100 nan 8.380 nan 0.000 0.498 17 F N 2.116 122.131 119.950 0.110 0.000 2.069 17 F HA -0.160 4.368 4.527 0.001 0.000 0.298 17 F C 2.559 178.509 175.800 0.249 0.000 1.113 17 F CA 1.244 59.355 58.000 0.186 0.000 1.214 17 F CB -0.646 38.398 39.000 0.073 0.000 0.978 17 F HN 0.059 nan 8.300 nan 0.000 0.474 18 E N 0.665 121.062 120.200 0.328 0.000 2.038 18 E HA -0.206 4.144 4.350 0.001 0.000 0.195 18 E C 1.938 178.668 176.600 0.218 0.000 1.000 18 E CA 1.885 58.412 56.400 0.211 0.000 0.803 18 E CB -0.504 29.265 29.700 0.115 0.000 0.750 18 E HN 0.228 nan 8.360 nan 0.000 0.448 19 N N -0.631 118.188 118.700 0.199 0.000 2.120 19 N HA -0.169 4.571 4.740 0.001 0.000 0.188 19 N C 1.818 177.378 175.510 0.084 0.000 1.024 19 N CA 1.342 54.466 53.050 0.122 0.000 0.852 19 N CB -0.588 37.963 38.487 0.106 0.000 1.003 19 N HN 0.290 nan 8.380 nan 0.000 0.424 20 Y N 0.034 120.356 120.300 0.037 0.000 2.242 20 Y HA -0.051 4.500 4.550 0.001 0.000 0.291 20 Y C 2.073 177.826 175.900 -0.244 0.000 1.137 20 Y CA 0.841 58.879 58.100 -0.103 0.000 1.181 20 Y CB -0.491 37.939 38.460 -0.051 0.000 0.989 20 Y HN -0.050 nan 8.280 nan 0.000 0.527 21 F N -0.192 119.765 119.950 0.011 0.000 2.234 21 F HA -0.160 4.367 4.527 0.001 0.000 0.299 21 F C 2.297 178.050 175.800 -0.077 0.000 1.087 21 F CA 1.296 59.221 58.000 -0.124 0.000 1.340 21 F CB -0.271 38.704 39.000 -0.040 0.000 1.031 21 F HN -0.114 nan 8.300 nan 0.000 0.500 22 R N -0.000 120.594 120.500 0.156 0.000 2.096 22 R HA -0.176 4.164 4.340 0.001 0.000 0.235 22 R C 2.230 178.526 176.300 -0.005 0.000 1.127 22 R CA 1.358 57.536 56.100 0.130 0.000 0.968 22 R CB -0.345 29.996 30.300 0.070 0.000 0.861 22 R HN 0.240 nan 8.270 nan 0.000 0.440 23 K N 1.138 121.441 120.400 -0.163 0.000 2.057 23 K HA -0.100 4.221 4.320 0.001 0.000 0.206 23 K C 2.054 178.469 176.600 -0.308 0.000 1.050 23 K CA 1.084 57.214 56.287 -0.263 0.000 0.935 23 K CB -0.031 32.206 32.500 -0.439 0.000 0.715 23 K HN 0.062 nan 8.250 nan 0.000 0.439 24 I N 0.539 120.772 120.570 -0.561 0.000 2.118 24 I HA -0.315 3.855 4.170 0.001 0.000 0.241 24 I C 1.983 177.882 176.117 -0.364 0.000 1.070 24 I CA 1.500 62.403 61.300 -0.662 0.000 1.327 24 I CB -0.337 37.039 38.000 -1.040 0.000 1.034 24 I HN 0.118 nan 8.210 nan 0.000 0.405 25 F N 0.547 120.411 119.950 -0.142 0.000 2.171 25 F HA -0.167 4.360 4.527 0.001 0.000 0.300 25 F C 2.300 178.077 175.800 -0.037 0.000 1.090 25 F CA 1.200 59.161 58.000 -0.064 0.000 1.293 25 F CB -0.762 38.207 39.000 -0.052 0.000 1.013 25 F HN -0.026 nan 8.300 nan 0.000 0.486 26 L N -0.483 120.804 121.223 0.107 0.000 2.017 26 L HA -0.220 4.121 4.340 0.001 0.000 0.208 26 L C 2.124 179.019 176.870 0.042 0.000 1.073 26 L CA 1.308 56.182 54.840 0.057 0.000 0.745 26 L CB -0.656 41.406 42.059 0.005 0.000 0.894 26 L HN 0.048 nan 8.230 nan 0.000 0.432 27 D N -0.392 120.020 120.400 0.021 0.000 2.144 27 D HA -0.137 4.504 4.640 0.001 0.000 0.200 27 D C 2.333 178.657 176.300 0.041 0.000 0.978 27 D CA 1.021 55.042 54.000 0.036 0.000 0.833 27 D CB -0.117 40.733 40.800 0.084 0.000 0.961 27 D HN 0.103 nan 8.370 nan 0.000 0.470 28 V N 1.110 121.054 119.914 0.050 0.000 2.343 28 V HA -0.226 3.894 4.120 0.001 0.000 0.247 28 V C 2.484 178.637 176.094 0.099 0.000 1.051 28 V CA 1.513 63.856 62.300 0.072 0.000 1.036 28 V CB -0.330 31.557 31.823 0.107 0.000 0.654 28 V HN 0.117 nan 8.190 nan 0.000 0.451 29 R N -0.109 120.458 120.500 0.111 0.000 2.081 29 R HA -0.134 4.207 4.340 0.001 0.000 0.235 29 R C 2.541 178.890 176.300 0.081 0.000 1.131 29 R CA 1.717 57.877 56.100 0.099 0.000 0.960 29 R CB -0.507 29.848 30.300 0.090 0.000 0.856 29 R HN 0.428 nan 8.270 nan 0.000 0.436 30 S N 0.459 116.199 115.700 0.067 0.000 2.419 30 S HA -0.127 4.343 4.470 0.001 0.000 0.233 30 S C 1.955 176.605 174.600 0.084 0.000 1.016 30 S CA 1.492 59.729 58.200 0.062 0.000 0.974 30 S CB -0.123 63.103 63.200 0.044 0.000 0.786 30 S HN 0.497 nan 8.310 nan 0.000 0.492 31 S N 0.540 116.293 115.700 0.087 0.000 2.474 31 S HA 0.180 4.651 4.470 0.001 0.000 0.235 31 S C 1.678 176.418 174.600 0.233 0.000 0.997 31 S CA 1.097 59.383 58.200 0.143 0.000 0.949 31 S CB -0.373 62.838 63.200 0.018 0.000 0.766 31 S HN 0.779 nan 8.310 nan 0.000 0.517 32 G N 0.347 109.239 108.800 0.154 0.000 2.217 32 G HA2 -0.261 3.700 3.960 0.001 0.000 0.246 32 G HA3 -0.261 3.700 3.960 0.001 0.000 0.246 32 G C 0.199 175.181 174.900 0.136 0.000 0.990 32 G CA 0.282 45.463 45.100 0.135 0.000 0.627 32 G HN 0.941 nan 8.290 nan 0.000 0.522 33 S N 0.006 115.803 115.700 0.160 0.000 2.584 33 S HA 0.600 5.071 4.470 0.001 0.000 0.273 33 S C 1.242 175.919 174.600 0.130 0.000 1.311 33 S CA 0.082 58.372 58.200 0.151 0.000 1.034 33 S CB 0.896 64.195 63.200 0.164 0.000 0.939 33 S HN 0.198 nan 8.310 nan 0.000 0.513 34 K N 2.168 122.641 120.400 0.121 0.000 2.358 34 K HA 0.272 4.593 4.320 0.001 0.000 0.200 34 K C -0.318 176.366 176.600 0.139 0.000 1.030 34 K CA 0.368 56.726 56.287 0.117 0.000 1.097 34 K CB 0.359 32.912 32.500 0.088 0.000 0.862 34 K HN 0.528 nan 8.250 nan 0.000 0.534 35 K N 0.133 120.620 120.400 0.146 0.000 2.426 35 K HA 0.410 4.731 4.320 0.001 0.000 0.251 35 K C -0.801 175.905 176.600 0.176 0.000 0.941 35 K CA -0.568 55.816 56.287 0.162 0.000 0.808 35 K CB 2.496 35.074 32.500 0.130 0.000 1.265 35 K HN -0.217 nan 8.250 nan 0.000 0.432 36 T N -0.060 114.620 114.554 0.210 0.000 3.012 36 T HA 0.218 4.569 4.350 0.001 0.000 0.330 36 T C -1.676 173.167 174.700 0.239 0.000 1.321 36 T CA -0.455 61.764 62.100 0.198 0.000 1.067 36 T CB 1.750 70.715 68.868 0.162 0.000 1.235 36 T HN 0.515 nan 8.240 nan 0.000 0.479 37 T N 4.939 119.639 114.554 0.242 0.000 2.770 37 T HA 0.625 4.976 4.350 0.001 0.000 0.297 37 T C -0.285 174.604 174.700 0.315 0.000 0.997 37 T CA -0.608 61.688 62.100 0.328 0.000 0.949 37 T CB -0.369 68.724 68.868 0.374 0.000 0.941 37 T HN 0.515 nan 8.240 nan 0.000 0.457 38 I N 5.922 126.670 120.570 0.297 0.000 2.315 38 I HA 0.365 4.536 4.170 0.001 0.000 0.291 38 I C 0.399 176.675 176.117 0.265 0.000 1.006 38 I CA -0.702 60.724 61.300 0.211 0.000 1.265 38 I CB 0.878 38.950 38.000 0.120 0.000 1.387 38 I HN 0.524 nan 8.210 nan 0.000 0.475 39 N N 6.474 125.305 118.700 0.218 0.000 2.446 39 N HA 0.351 5.092 4.740 0.001 0.000 0.265 39 N C -0.984 174.455 175.510 -0.119 0.000 0.975 39 N CA -0.383 52.734 53.050 0.111 0.000 0.928 39 N CB 2.725 41.283 38.487 0.118 0.000 1.160 39 N HN 0.209 nan 8.380 nan 0.000 0.495 40 V N 3.359 123.167 119.914 -0.176 0.000 2.347 40 V HA 0.389 4.510 4.120 0.001 0.000 0.280 40 V C -0.445 175.542 176.094 -0.178 0.000 1.021 40 V CA -0.650 61.619 62.300 -0.051 0.000 0.847 40 V CB 0.156 32.017 31.823 0.063 0.000 0.990 40 V HN 0.437 nan 8.190 nan 0.000 0.444 41 F N 3.422 123.538 119.950 0.277 0.000 2.334 41 F HA 0.623 5.150 4.527 0.001 0.000 0.365 41 F C 0.627 176.613 175.800 0.310 0.000 1.124 41 F CA 0.000 58.197 58.000 0.328 0.000 1.166 41 F CB 1.308 40.509 39.000 0.335 0.000 1.355 41 F HN 0.527 nan 8.300 nan 0.000 0.532 42 T N 0.755 115.512 114.554 0.338 0.000 2.821 42 T HA 0.270 4.620 4.350 0.001 0.000 0.306 42 T C 0.400 175.209 174.700 0.182 0.000 1.313 42 T CA -0.551 61.714 62.100 0.274 0.000 1.012 42 T CB 1.545 70.637 68.868 0.374 0.000 1.298 42 T HN 0.410 nan 8.240 nan 0.000 0.502 43 E N 1.188 121.470 120.200 0.136 0.000 2.452 43 E HA 0.185 4.536 4.350 0.001 0.000 0.197 43 E C 1.083 177.729 176.600 0.077 0.000 1.022 43 E CA 0.033 56.488 56.400 0.092 0.000 0.890 43 E CB -0.023 29.712 29.700 0.058 0.000 0.918 43 E HN 0.743 nan 8.360 nan 0.000 0.496 44 I N -0.518 120.107 120.570 0.092 0.000 2.945 44 I HA 0.120 4.290 4.170 0.001 0.000 0.292 44 I C 0.363 176.492 176.117 0.020 0.000 1.093 44 I CA -0.811 60.523 61.300 0.057 0.000 1.336 44 I CB 0.624 38.670 38.000 0.076 0.000 1.435 44 I HN -0.305 nan 8.210 nan 0.000 0.593 45 Q N 2.252 122.055 119.800 0.004 0.000 2.368 45 Q HA 0.048 4.389 4.340 0.001 0.000 0.237 45 Q C 0.340 176.327 176.000 -0.022 0.000 0.987 45 Q CA -0.190 55.616 55.803 0.006 0.000 0.896 45 Q CB 0.649 29.395 28.738 0.013 0.000 1.241 45 Q HN 0.858 nan 8.270 nan 0.000 0.485 46 Y N 1.855 122.087 120.300 -0.114 0.000 2.114 46 Y HA -0.320 4.231 4.550 0.001 0.000 0.282 46 Y C 1.858 177.672 175.900 -0.143 0.000 1.165 46 Y CA 2.182 60.193 58.100 -0.149 0.000 1.148 46 Y CB 0.292 38.668 38.460 -0.140 0.000 0.972 46 Y HN 0.499 nan 8.280 nan 0.000 0.504 47 Q N 0.435 120.200 119.800 -0.058 0.000 2.135 47 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 47 Q C 2.246 178.129 176.000 -0.196 0.000 0.981 47 Q CA 1.996 57.719 55.803 -0.134 0.000 0.856 47 Q CB -0.489 28.245 28.738 -0.007 0.000 0.902 47 Q HN 0.762 nan 8.270 nan 0.000 0.425 48 E N 0.171 120.282 120.200 -0.149 0.000 2.072 48 E HA -0.166 4.185 4.350 0.001 0.000 0.191 48 E C 1.980 178.453 176.600 -0.212 0.000 0.985 48 E CA 0.558 56.880 56.400 -0.131 0.000 0.801 48 E CB -0.052 29.608 29.700 -0.066 0.000 0.750 48 E HN 0.189 nan 8.360 nan 0.000 0.452 49 L N 0.602 121.630 121.223 -0.325 0.000 1.994 49 L HA -0.151 4.190 4.340 0.001 0.000 0.208 49 L C 2.279 178.830 176.870 -0.532 0.000 1.071 49 L CA 1.545 56.080 54.840 -0.509 0.000 0.745 49 L CB -0.647 41.019 42.059 -0.655 0.000 0.892 49 L HN 0.077 nan 8.230 nan 0.000 0.431 50 V N -0.444 119.121 119.914 -0.583 0.000 2.392 50 V HA -0.315 3.805 4.120 0.001 0.000 0.249 50 V C 2.494 178.399 176.094 -0.316 0.000 1.059 50 V CA 2.187 64.184 62.300 -0.505 0.000 1.051 50 V CB -1.169 30.314 31.823 -0.566 0.000 0.658 50 V HN 0.587 nan 8.190 nan 0.000 0.455 51 T N 0.349 114.754 114.554 -0.249 0.000 2.746 51 T HA -0.124 4.227 4.350 0.001 0.000 0.267 51 T C 1.864 176.484 174.700 -0.134 0.000 1.039 51 T CA 1.518 63.525 62.100 -0.155 0.000 1.142 51 T CB -0.274 68.527 68.868 -0.112 0.000 0.866 51 T HN 0.326 nan 8.240 nan 0.000 0.444 52 L N 0.918 122.054 121.223 -0.145 0.000 2.093 52 L HA 0.066 4.407 4.340 0.001 0.000 0.208 52 L C 2.072 178.881 176.870 -0.100 0.000 1.085 52 L CA 1.104 55.894 54.840 -0.083 0.000 0.755 52 L CB -0.479 41.568 42.059 -0.020 0.000 0.904 52 L HN 0.402 nan 8.230 nan 0.000 0.435 53 I N -3.554 116.885 120.570 -0.218 0.000 3.884 53 I HA 0.088 4.259 4.170 0.001 0.000 0.330 53 I C 2.130 178.139 176.117 -0.180 0.000 1.451 53 I CA -0.086 61.078 61.300 -0.226 0.000 1.165 53 I CB -0.223 37.467 38.000 -0.517 0.000 1.097 53 I HN 0.124 nan 8.210 nan 0.000 0.404 54 R N 1.934 122.349 120.500 -0.142 0.000 2.113 54 R HA -0.275 4.065 4.340 0.001 0.000 0.244 54 R C 2.031 178.283 176.300 -0.080 0.000 1.142 54 R CA 2.568 58.602 56.100 -0.109 0.000 0.953 54 R CB -0.116 30.134 30.300 -0.084 0.000 0.860 54 R HN 0.524 nan 8.270 nan 0.000 0.438 55 E N 0.225 120.392 120.200 -0.055 0.000 2.051 55 E HA -0.116 4.234 4.350 0.001 0.000 0.192 55 E C 1.730 178.308 176.600 -0.036 0.000 0.991 55 E CA 1.767 58.145 56.400 -0.037 0.000 0.799 55 E CB -0.305 29.386 29.700 -0.016 0.000 0.748 55 E HN 0.440 nan 8.360 nan 0.000 0.449 56 A N 0.591 123.407 122.820 -0.008 0.000 1.908 56 A HA -0.157 4.164 4.320 0.001 0.000 0.218 56 A C 2.350 179.885 177.584 -0.081 0.000 1.181 56 A CA 1.639 53.707 52.037 0.052 0.000 0.627 56 A CB -0.804 18.324 19.000 0.212 0.000 0.818 56 A HN 0.353 nan 8.150 nan 0.000 0.445 57 L N -1.157 119.997 121.223 -0.115 0.000 2.093 57 L HA -0.134 4.206 4.340 0.001 0.000 0.208 57 L C 2.527 179.295 176.870 -0.170 0.000 1.085 57 L CA 0.997 55.715 54.840 -0.204 0.000 0.755 57 L CB -0.581 41.412 42.059 -0.111 0.000 0.904 57 L HN 0.459 nan 8.230 nan 0.000 0.435 58 L N 0.278 121.435 121.223 -0.110 0.000 2.079 58 L HA -0.204 4.136 4.340 0.001 0.000 0.210 58 L C 2.156 178.966 176.870 -0.100 0.000 1.081 58 L CA 1.818 56.608 54.840 -0.082 0.000 0.752 58 L CB -0.461 41.562 42.059 -0.059 0.000 0.896 58 L HN 0.224 nan 8.230 nan 0.000 0.433 59 E N -0.812 119.311 120.200 -0.127 0.000 2.502 59 E HA 0.016 4.366 4.350 0.001 0.000 0.194 59 E C 0.184 176.667 176.600 -0.195 0.000 1.062 59 E CA 0.198 56.523 56.400 -0.124 0.000 0.867 59 E CB 0.007 29.655 29.700 -0.087 0.000 0.888 59 E HN 0.551 nan 8.360 nan 0.000 0.510 60 N N 0.440 118.949 118.700 -0.319 0.000 2.571 60 N HA 0.172 4.913 4.740 0.001 0.000 0.298 60 N C 0.691 176.071 175.510 -0.217 0.000 1.671 60 N CA 0.059 52.853 53.050 -0.427 0.000 0.900 60 N CB 0.712 38.500 38.487 -1.164 0.000 1.365 60 N HN 0.106 nan 8.380 nan 0.000 0.493 61 I N 0.785 121.299 120.570 -0.095 0.000 2.361 61 I HA -0.254 3.916 4.170 0.001 0.000 0.251 61 I C 1.665 177.785 176.117 0.005 0.000 1.133 61 I CA 1.386 62.681 61.300 -0.009 0.000 1.413 61 I CB 0.026 38.012 38.000 -0.023 0.000 1.073 61 I HN 0.100 nan 8.210 nan 0.000 0.424 62 D N 0.547 120.941 120.400 -0.010 0.000 2.336 62 D HA -0.012 4.629 4.640 0.001 0.000 0.229 62 D C 0.596 176.922 176.300 0.044 0.000 1.061 62 D CA 0.303 54.308 54.000 0.009 0.000 0.875 62 D CB -0.093 40.709 40.800 0.003 0.000 0.904 62 D HN 0.088 nan 8.370 nan 0.000 0.525 63 I N 1.514 122.134 120.570 0.083 0.000 2.365 63 I HA 0.284 4.455 4.170 0.001 0.000 0.291 63 I C 1.172 177.428 176.117 0.231 0.000 1.004 63 I CA -0.723 60.688 61.300 0.186 0.000 1.311 63 I CB 1.214 39.370 38.000 0.260 0.000 1.401 63 I HN -0.059 nan 8.210 nan 0.000 0.491 64 G N 7.479 116.381 108.800 0.170 0.000 2.865 64 G HA2 0.263 4.224 3.960 0.001 0.000 0.292 64 G HA3 0.263 4.224 3.960 0.001 0.000 0.292 64 G C -0.450 174.548 174.900 0.164 0.000 0.800 64 G CA -0.129 45.023 45.100 0.086 0.000 1.838 64 G HN 0.604 nan 8.290 nan 0.000 0.535 65 Y N -0.223 120.168 120.300 0.151 0.000 2.528 65 Y HA 0.783 5.334 4.550 0.001 0.000 0.335 65 Y C -0.113 175.851 175.900 0.107 0.000 1.093 65 Y CA -1.921 56.287 58.100 0.181 0.000 1.134 65 Y CB 1.527 40.184 38.460 0.327 0.000 1.253 65 Y HN 0.477 nan 8.280 nan 0.000 0.478 66 E N 2.930 123.269 120.200 0.232 0.000 2.292 66 E HA 0.615 4.966 4.350 0.001 0.000 0.272 66 E C -1.913 174.707 176.600 0.035 0.000 0.881 66 E CA -0.958 55.447 56.400 0.009 0.000 0.754 66 E CB 2.504 32.160 29.700 -0.074 0.000 1.201 66 E HN 0.726 nan 8.360 nan 0.000 0.425 67 L N 2.716 123.865 121.223 -0.124 0.000 2.307 67 L HA 0.566 4.907 4.340 0.001 0.000 0.284 67 L C -1.121 175.482 176.870 -0.445 0.000 1.023 67 L CA -0.899 53.896 54.840 -0.075 0.000 0.810 67 L CB 0.707 42.839 42.059 0.122 0.000 1.231 67 L HN 0.557 nan 8.230 nan 0.000 0.423 68 F N 3.274 123.190 119.950 -0.057 0.000 2.518 68 F HA 0.510 5.038 4.527 0.001 0.000 0.323 68 F C -0.455 174.992 175.800 -0.589 0.000 1.129 68 F CA -0.574 57.222 58.000 -0.339 0.000 0.920 68 F CB 1.846 40.713 39.000 -0.221 0.000 1.160 68 F HN 0.137 nan 8.300 nan 0.000 0.440 69 L N 2.891 123.794 121.223 -0.534 0.000 2.309 69 L HA 0.512 4.853 4.340 0.001 0.000 0.282 69 L C -1.352 175.091 176.870 -0.712 0.000 1.036 69 L CA -0.730 53.827 54.840 -0.473 0.000 0.806 69 L CB 1.080 43.022 42.059 -0.196 0.000 1.220 69 L HN 0.521 nan 8.230 nan 0.000 0.429 70 W N 2.771 124.010 121.300 -0.101 0.000 2.781 70 W HA 0.559 5.219 4.660 0.001 0.000 0.333 70 W C -0.167 176.420 176.519 0.114 0.000 1.047 70 W CA -0.835 56.503 57.345 -0.012 0.000 1.236 70 W CB 1.261 30.656 29.460 -0.108 0.000 1.394 70 W HN 0.274 nan 8.180 nan 0.000 0.466 71 K N 2.306 122.922 120.400 0.361 0.000 2.180 71 K HA 0.082 4.403 4.320 0.001 0.000 0.251 71 K C 1.434 178.241 176.600 0.344 0.000 1.014 71 K CA -0.489 55.963 56.287 0.275 0.000 0.913 71 K CB 0.907 33.519 32.500 0.187 0.000 1.008 71 K HN 0.548 nan 8.250 nan 0.000 0.490 72 K N 0.756 121.295 120.400 0.232 0.000 2.218 72 K HA -0.205 4.116 4.320 0.001 0.000 0.205 72 K C 0.925 177.682 176.600 0.261 0.000 1.046 72 K CA 1.965 58.381 56.287 0.214 0.000 0.933 72 K CB -0.214 32.212 32.500 -0.122 0.000 0.728 72 K HN 0.525 nan 8.250 nan 0.000 0.454 73 N N 1.030 119.848 118.700 0.197 0.000 2.322 73 N HA -0.049 4.692 4.740 0.001 0.000 0.194 73 N C 0.033 175.658 175.510 0.192 0.000 1.126 73 N CA 0.278 53.429 53.050 0.169 0.000 0.845 73 N CB 0.404 38.959 38.487 0.114 0.000 0.976 73 N HN 0.466 nan 8.380 nan 0.000 0.475 74 E N -0.160 120.200 120.200 0.267 0.000 2.501 74 E HA 0.145 4.496 4.350 0.001 0.000 0.200 74 E C 0.861 177.572 176.600 0.184 0.000 1.016 74 E CA -0.176 56.386 56.400 0.271 0.000 0.921 74 E CB 0.617 30.587 29.700 0.449 0.000 1.034 74 E HN 0.051 nan 8.360 nan 0.000 0.468 75 V N 2.546 122.586 119.914 0.210 0.000 2.490 75 V HA -0.272 3.849 4.120 0.001 0.000 0.250 75 V C 2.104 178.229 176.094 0.052 0.000 1.061 75 V CA 2.224 64.617 62.300 0.155 0.000 1.064 75 V CB -0.529 31.353 31.823 0.099 0.000 0.670 75 V HN 0.441 nan 8.190 nan 0.000 0.461 76 D N 0.270 120.687 120.400 0.027 0.000 2.219 76 D HA -0.175 4.465 4.640 0.001 0.000 0.205 76 D C 1.872 178.118 176.300 -0.090 0.000 0.970 76 D CA 1.298 55.283 54.000 -0.024 0.000 0.851 76 D CB -0.428 40.373 40.800 0.001 0.000 0.943 76 D HN 0.470 nan 8.370 nan 0.000 0.488 77 I N -0.356 120.149 120.570 -0.108 0.000 2.233 77 I HA -0.146 4.025 4.170 0.001 0.000 0.243 77 I C 2.332 178.203 176.117 -0.409 0.000 1.093 77 I CA 0.794 61.995 61.300 -0.165 0.000 1.380 77 I CB -0.389 37.599 38.000 -0.021 0.000 1.067 77 I HN -0.107 nan 8.210 nan 0.000 0.413 78 F N 2.124 121.526 119.950 -0.914 0.000 2.095 78 F HA -0.226 4.301 4.527 0.001 0.000 0.298 78 F C 2.174 177.718 175.800 -0.427 0.000 1.104 78 F CA 1.735 59.116 58.000 -1.032 0.000 1.232 78 F CB -0.491 37.800 39.000 -1.182 0.000 0.987 78 F HN -0.120 nan 8.300 nan 0.000 0.475 79 L N 0.102 120.973 121.223 -0.586 0.000 2.083 79 L HA -0.206 4.135 4.340 0.001 0.000 0.209 79 L C 2.507 179.141 176.870 -0.394 0.000 1.083 79 L CA 1.696 56.205 54.840 -0.552 0.000 0.752 79 L CB -0.756 41.159 42.059 -0.239 0.000 0.899 79 L HN 0.147 nan 8.230 nan 0.000 0.433 80 K N 0.727 120.959 120.400 -0.281 0.000 2.057 80 K HA -0.150 4.171 4.320 0.001 0.000 0.207 80 K C 1.754 178.235 176.600 -0.199 0.000 1.049 80 K CA 1.476 57.650 56.287 -0.189 0.000 0.931 80 K CB -0.175 32.251 32.500 -0.123 0.000 0.714 80 K HN 0.148 nan 8.250 nan 0.000 0.440 81 N N 0.518 119.071 118.700 -0.245 0.000 2.364 81 N HA -0.089 4.652 4.740 0.001 0.000 0.183 81 N C 1.420 176.795 175.510 -0.225 0.000 1.022 81 N CA 0.863 53.794 53.050 -0.199 0.000 0.883 81 N CB -0.126 38.253 38.487 -0.180 0.000 0.965 81 N HN 0.220 nan 8.380 nan 0.000 0.438 82 L N 0.988 122.007 121.223 -0.341 0.000 2.353 82 L HA -0.099 4.242 4.340 0.001 0.000 0.220 82 L C 1.696 178.464 176.870 -0.170 0.000 1.133 82 L CA 0.857 55.522 54.840 -0.291 0.000 0.798 82 L CB -0.310 41.502 42.059 -0.411 0.000 0.922 82 L HN 0.240 nan 8.230 nan 0.000 0.445 83 E N 0.426 120.535 120.200 -0.151 0.000 2.265 83 E HA -0.198 4.153 4.350 0.001 0.000 0.196 83 E C 1.292 177.851 176.600 -0.068 0.000 0.996 83 E CA 0.864 57.206 56.400 -0.097 0.000 0.832 83 E CB 0.035 29.684 29.700 -0.086 0.000 0.756 83 E HN 0.489 nan 8.360 nan 0.000 0.491 84 K N 1.014 121.373 120.400 -0.069 0.000 2.399 84 K HA 0.089 4.410 4.320 0.001 0.000 0.204 84 K C 0.305 176.889 176.600 -0.027 0.000 1.023 84 K CA -0.156 56.107 56.287 -0.040 0.000 1.127 84 K CB 0.854 33.335 32.500 -0.032 0.000 0.856 84 K HN -0.014 nan 8.250 nan 0.000 0.514 85 S N 0.385 116.063 115.700 -0.037 0.000 2.632 85 S HA 0.246 4.716 4.470 0.001 0.000 0.271 85 S C 0.339 174.944 174.600 0.009 0.000 1.260 85 S CA -0.685 57.509 58.200 -0.009 0.000 1.010 85 S CB 1.421 64.610 63.200 -0.019 0.000 0.965 85 S HN 0.143 nan 8.310 nan 0.000 0.534 86 E N 0.474 120.694 120.200 0.034 0.000 2.995 86 E HA 0.192 4.543 4.350 0.001 0.000 0.203 86 E C -0.150 176.486 176.600 0.061 0.000 0.980 86 E CA -0.262 56.162 56.400 0.041 0.000 1.172 86 E CB 1.085 30.810 29.700 0.042 0.000 1.088 86 E HN 0.676 nan 8.360 nan 0.000 0.463 87 V N -0.077 119.878 119.914 0.067 0.000 2.843 87 V HA 0.083 4.204 4.120 0.001 0.000 0.305 87 V C 0.554 176.707 176.094 0.098 0.000 1.065 87 V CA 0.041 62.395 62.300 0.090 0.000 1.116 87 V CB 0.959 32.838 31.823 0.093 0.000 0.968 87 V HN 0.151 nan 8.190 nan 0.000 0.487 88 D N 0.817 121.302 120.400 0.140 0.000 2.503 88 D HA 0.388 5.029 4.640 0.001 0.000 0.218 88 D C 0.423 176.902 176.300 0.299 0.000 1.183 88 D CA 0.582 54.696 54.000 0.189 0.000 0.827 88 D CB 0.534 41.445 40.800 0.185 0.000 1.034 88 D HN 1.051 nan 8.370 nan 0.000 0.510 89 G N -0.023 108.874 108.800 0.161 0.000 2.718 89 G HA2 0.544 4.505 3.960 0.001 0.000 0.295 89 G HA3 0.544 4.505 3.960 0.001 0.000 0.295 89 G C -2.251 172.614 174.900 -0.059 0.000 1.421 89 G CA -0.938 44.134 45.100 -0.047 0.000 0.902 89 G HN 0.155 nan 8.290 nan 0.000 0.501 90 L N 0.859 122.024 121.223 -0.097 0.000 2.410 90 L HA 0.810 5.151 4.340 0.001 0.000 0.270 90 L C -1.330 175.490 176.870 -0.083 0.000 0.983 90 L CA -0.732 54.082 54.840 -0.042 0.000 0.822 90 L CB 1.737 43.794 42.059 -0.004 0.000 1.285 90 L HN 0.455 nan 8.230 nan 0.000 0.409 91 L N 5.732 126.925 121.223 -0.050 0.000 2.362 91 L HA 0.750 5.091 4.340 0.001 0.000 0.275 91 L C -1.026 175.755 176.870 -0.147 0.000 0.998 91 L CA -0.931 53.836 54.840 -0.121 0.000 0.820 91 L CB 2.121 44.188 42.059 0.013 0.000 1.270 91 L HN 0.357 nan 8.230 nan 0.000 0.415 92 V N 3.066 122.764 119.914 -0.360 0.000 2.540 92 V HA 0.521 4.642 4.120 0.001 0.000 0.302 92 V C -1.194 174.631 176.094 -0.449 0.000 1.035 92 V CA -0.636 61.518 62.300 -0.243 0.000 0.873 92 V CB 1.842 33.586 31.823 -0.131 0.000 0.992 92 V HN 0.459 nan 8.190 nan 0.000 0.428 93 Y N 3.081 123.456 120.300 0.125 0.000 2.492 93 Y HA 0.781 5.332 4.550 0.001 0.000 0.346 93 Y C 0.129 176.130 175.900 0.168 0.000 0.997 93 Y CA -0.736 57.513 58.100 0.250 0.000 1.025 93 Y CB 2.177 40.831 38.460 0.322 0.000 1.263 93 Y HN 0.951 nan 8.280 nan 0.000 0.454 94 c N -0.281 118.531 118.600 0.353 0.000 3.275 94 c HA 0.806 5.377 4.570 0.001 0.000 0.340 94 c C -1.690 172.449 174.090 0.081 0.000 1.366 94 c CA -0.807 55.579 56.329 0.096 0.000 1.227 94 c CB 1.360 43.902 42.510 0.053 0.000 1.512 94 c HN 0.897 nan 8.230 nan 0.000 0.461 95 D N 0.036 120.406 120.400 -0.051 0.000 2.525 95 D HA 0.418 5.059 4.640 0.001 0.000 0.249 95 D C 0.365 176.661 176.300 -0.008 0.000 1.072 95 D CA -0.410 53.592 54.000 0.003 0.000 1.067 95 D CB 0.341 41.100 40.800 -0.070 0.000 1.282 95 D HN 0.531 nan 8.370 nan 0.000 0.587 96 D N -0.225 120.173 120.400 -0.003 0.000 2.123 96 D HA -0.157 4.484 4.640 0.001 0.000 0.196 96 D C 1.411 177.703 176.300 -0.012 0.000 0.992 96 D CA 1.183 55.176 54.000 -0.012 0.000 0.833 96 D CB 0.030 40.824 40.800 -0.010 0.000 0.954 96 D HN 0.564 nan 8.370 nan 0.000 0.455 97 E N 0.082 120.270 120.200 -0.020 0.000 2.265 97 E HA -0.080 4.270 4.350 0.001 0.000 0.196 97 E C 0.868 177.464 176.600 -0.008 0.000 0.996 97 E CA 0.524 56.911 56.400 -0.022 0.000 0.832 97 E CB 0.099 29.776 29.700 -0.038 0.000 0.756 97 E HN 0.276 nan 8.360 nan 0.000 0.491 98 N N 0.092 118.795 118.700 0.005 0.000 2.197 98 N HA 0.015 4.756 4.740 0.001 0.000 0.228 98 N C 1.002 176.561 175.510 0.082 0.000 1.212 98 N CA 0.004 53.094 53.050 0.066 0.000 0.883 98 N CB 0.669 39.203 38.487 0.077 0.000 1.107 98 N HN 0.056 nan 8.380 nan 0.000 0.519 99 K N 1.233 121.653 120.400 0.033 0.000 2.026 99 K HA -0.038 4.283 4.320 0.001 0.000 0.208 99 K C 1.618 178.226 176.600 0.013 0.000 1.048 99 K CA 1.157 57.450 56.287 0.010 0.000 0.929 99 K CB 0.141 32.634 32.500 -0.012 0.000 0.713 99 K HN -0.167 nan 8.250 nan 0.000 0.439 100 V N 1.363 121.298 119.914 0.035 0.000 2.343 100 V HA -0.182 3.939 4.120 0.001 0.000 0.247 100 V C 1.660 177.796 176.094 0.070 0.000 1.051 100 V CA 1.257 63.580 62.300 0.038 0.000 1.036 100 V CB -0.677 31.172 31.823 0.043 0.000 0.654 100 V HN 0.270 nan 8.190 nan 0.000 0.451 104 K N 1.652 121.949 120.400 -0.172 0.000 2.097 104 K HA 0.163 4.484 4.320 0.001 0.000 0.205 104 K C 1.673 178.135 176.600 -0.230 0.000 1.050 104 K CA 1.343 57.532 56.287 -0.163 0.000 0.938 104 K CB -0.208 32.219 32.500 -0.121 0.000 0.718 104 K HN 0.378 nan 8.250 nan 0.000 0.442 105 I N 0.546 120.882 120.570 -0.390 0.000 2.179 105 I HA -0.272 3.899 4.170 0.001 0.000 0.242 105 I C 2.178 178.167 176.117 -0.213 0.000 1.088 105 I CA 1.055 62.112 61.300 -0.405 0.000 1.357 105 I CB -0.333 37.211 38.000 -0.759 0.000 1.051 105 I HN -0.076 nan 8.210 nan 0.000 0.409 106 V N 0.913 120.710 119.914 -0.196 0.000 2.332 106 V HA -0.307 3.814 4.120 0.001 0.000 0.248 106 V C 2.024 178.071 176.094 -0.079 0.000 1.055 106 V CA 2.003 64.240 62.300 -0.106 0.000 1.038 106 V CB -0.749 31.014 31.823 -0.099 0.000 0.651 106 V HN 0.416 nan 8.190 nan 0.000 0.450 107 D N 0.353 120.700 120.400 -0.089 0.000 2.221 107 D HA -0.142 4.499 4.640 0.001 0.000 0.204 107 D C 1.539 177.804 176.300 -0.059 0.000 0.982 107 D CA 1.359 55.319 54.000 -0.066 0.000 0.857 107 D CB -0.388 40.373 40.800 -0.065 0.000 0.934 107 D HN 0.560 nan 8.370 nan 0.000 0.475 108 N N -0.583 118.076 118.700 -0.068 0.000 2.235 108 N HA 0.153 4.894 4.740 0.001 0.000 0.209 108 N C -0.017 175.460 175.510 -0.055 0.000 1.122 108 N CA -0.148 52.867 53.050 -0.059 0.000 0.845 108 N CB 0.653 39.101 38.487 -0.065 0.000 1.004 108 N HN 0.062 nan 8.380 nan 0.000 0.499 109 L N 1.216 122.414 121.223 -0.042 0.000 2.452 109 L HA 0.274 4.615 4.340 0.001 0.000 0.267 109 L C -1.879 174.961 176.870 -0.050 0.000 1.188 109 L CA -1.731 53.086 54.840 -0.038 0.000 0.821 109 L CB 0.176 42.232 42.059 -0.004 0.000 1.102 109 L HN -0.147 nan 8.230 nan 0.000 0.470 110 P HA 0.002 nan 4.420 nan 0.000 0.266 110 P C 0.578 177.858 177.300 -0.034 0.000 1.195 110 P CA 0.060 63.126 63.100 -0.056 0.000 0.768 110 P CB 0.569 32.228 31.700 -0.068 0.000 0.838 111 T N 2.235 116.771 114.554 -0.029 0.000 2.624 111 T HA -0.292 4.058 4.350 0.001 0.000 0.268 111 T C 1.743 176.437 174.700 -0.010 0.000 1.041 111 T CA 2.269 64.358 62.100 -0.018 0.000 1.159 111 T CB -0.739 68.119 68.868 -0.017 0.000 0.863 111 T HN 0.506 nan 8.240 nan 0.000 0.434 112 A N 0.478 123.293 122.820 -0.009 0.000 1.972 112 A HA -0.002 4.319 4.320 0.001 0.000 0.219 112 A C 2.300 179.891 177.584 0.012 0.000 1.169 112 A CA 1.201 53.239 52.037 0.002 0.000 0.635 112 A CB -0.660 18.341 19.000 0.001 0.000 0.810 112 A HN 0.570 nan 8.150 nan 0.000 0.446 113 I N -1.075 119.497 120.570 0.004 0.000 2.277 113 I HA -0.165 4.006 4.170 0.001 0.000 0.243 113 I C 2.493 178.619 176.117 0.016 0.000 1.094 113 I CA 1.388 62.697 61.300 0.015 0.000 1.393 113 I CB -0.254 37.749 38.000 0.004 0.000 1.078 113 I HN 0.326 nan 8.210 nan 0.000 0.417 114 K N 1.426 121.828 120.400 0.004 0.000 2.063 114 K HA -0.244 4.076 4.320 0.001 0.000 0.208 114 K C 2.367 178.968 176.600 0.003 0.000 1.048 114 K CA 1.455 57.741 56.287 -0.001 0.000 0.928 114 K CB -0.129 32.364 32.500 -0.012 0.000 0.713 114 K HN 0.132 nan 8.250 nan 0.000 0.442 115 R N 0.614 121.119 120.500 0.008 0.000 2.127 115 R HA -0.093 4.248 4.340 0.001 0.000 0.238 115 R C 0.661 176.979 176.300 0.031 0.000 1.134 115 R CA 1.447 57.556 56.100 0.015 0.000 0.975 115 R CB -0.134 30.176 30.300 0.016 0.000 0.865 115 R HN 0.223 nan 8.270 nan 0.000 0.447 116 N N 1.508 120.233 118.700 0.043 0.000 2.413 116 N HA -0.036 4.705 4.740 0.001 0.000 0.207 116 N C -0.359 175.168 175.510 0.029 0.000 1.206 116 N CA -0.008 53.086 53.050 0.073 0.000 0.832 116 N CB 0.021 38.571 38.487 0.106 0.000 1.037 116 N HN 0.134 nan 8.380 nan 0.000 0.467 117 L N 1.164 122.390 121.223 0.005 0.000 2.534 117 L HA 0.084 4.424 4.340 0.001 0.000 0.271 117 L C 1.058 177.903 176.870 -0.041 0.000 1.178 117 L CA 0.501 55.323 54.840 -0.030 0.000 0.907 117 L CB 0.236 42.277 42.059 -0.029 0.000 1.164 117 L HN 0.072 nan 8.230 nan 0.000 0.482 118 I N 3.216 123.728 120.570 -0.097 0.000 2.810 118 I HA 0.116 4.286 4.170 0.001 0.000 0.262 118 I C 0.704 176.772 176.117 -0.083 0.000 1.131 118 I CA 0.274 61.508 61.300 -0.111 0.000 1.453 118 I CB 0.003 37.851 38.000 -0.253 0.000 1.161 118 I HN 0.592 nan 8.210 nan 0.000 0.444 119 K N 0.864 121.196 120.400 -0.114 0.000 2.543 119 K HA 0.178 4.498 4.320 0.001 0.000 0.255 119 K C -1.783 174.713 176.600 -0.173 0.000 0.934 119 K CA -0.530 55.688 56.287 -0.114 0.000 0.810 119 K CB 2.155 34.586 32.500 -0.114 0.000 1.315 119 K HN -0.184 nan 8.250 nan 0.000 0.433 120 D N 4.703 125.033 120.400 -0.117 0.000 2.389 120 D HA 0.156 4.797 4.640 0.001 0.000 0.256 120 D C -1.517 174.752 176.300 -0.052 0.000 1.239 120 D CA -0.328 53.596 54.000 -0.128 0.000 0.925 120 D CB 0.494 41.240 40.800 -0.089 0.000 1.145 120 D HN 0.411 nan 8.370 nan 0.000 0.542 121 F N 4.488 124.289 119.950 -0.249 0.000 2.509 121 F HA 0.272 4.799 4.527 0.001 0.000 0.344 121 F C 0.309 176.115 175.800 0.011 0.000 1.197 121 F CA -0.343 57.604 58.000 -0.087 0.000 1.294 121 F CB 0.130 39.118 39.000 -0.020 0.000 1.643 121 F HN 0.460 nan 8.300 nan 0.000 0.596 122 c N 2.595 121.109 118.600 -0.143 0.000 3.331 122 c HA 0.137 4.708 4.570 0.001 0.000 0.296 122 c C 2.352 176.374 174.090 -0.114 0.000 2.272 122 c CA 0.069 56.342 56.329 -0.094 0.000 1.480 122 c CB -0.794 41.703 42.510 -0.020 0.000 1.679 122 c HN 0.646 nan 8.230 nan 0.000 0.633 123 R N 1.270 121.714 120.500 -0.093 0.000 2.127 123 R HA -0.068 4.273 4.340 0.001 0.000 0.238 123 R C 1.582 177.831 176.300 -0.085 0.000 1.134 123 R CA 1.516 57.569 56.100 -0.079 0.000 0.975 123 R CB -0.272 29.988 30.300 -0.067 0.000 0.865 123 R HN 0.587 nan 8.270 nan 0.000 0.447 124 K N 0.484 120.820 120.400 -0.107 0.000 2.404 124 K HA 0.150 4.471 4.320 0.001 0.000 0.194 124 K C 0.138 176.661 176.600 -0.127 0.000 1.023 124 K CA -0.084 56.143 56.287 -0.100 0.000 1.094 124 K CB 0.246 32.695 32.500 -0.085 0.000 0.841 124 K HN 0.085 nan 8.250 nan 0.000 0.523 125 L N 2.049 123.168 121.223 -0.174 0.000 2.456 125 L HA 0.003 4.344 4.340 0.001 0.000 0.272 125 L C 0.890 177.698 176.870 -0.103 0.000 1.189 125 L CA -0.216 54.512 54.840 -0.186 0.000 0.846 125 L CB 0.778 42.695 42.059 -0.236 0.000 1.111 125 L HN 0.143 nan 8.230 nan 0.000 0.475 126 S N 0.000 115.652 115.700 -0.080 0.000 2.498 126 S HA 0.000 4.471 4.470 0.001 0.000 0.327 126 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 126 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517