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 1ro7_1_D DATA FIRST_RESID 2 DATA SEQUENCE KKVIIAGNGP SLKEIDYSRL PNDFDVFRCN QFYFEDKYYL GKKCKAVFYN DATA SEQUENCE PSLFFEQYYT LKHLIQNQEY ETELIXCSNY NQAHLENENF VKTFYDYFPD DATA SEQUENCE AHLGYDFFKQ LKDFNAYFKF HEIYFNQRIT SGVYXCAVAI ALGYKEIYLS DATA SEQUENCE GIDFYXXXXX XXXXXXQKNL LKLAPXXXXX XXXXIGHSKN TDIKALEFLE DATA SEQUENCE KTYKIKLYCL CPNSLLANFI ELAPNLNSNF IIQEKNNYTK DILIPSSEAY DATA SEQUENCE GKFSKNI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.788 176.600 0.313 0.000 0.988 2 K CA 0.000 56.362 56.287 0.125 0.000 0.838 2 K CB 0.000 32.568 32.500 0.113 0.000 1.064 3 K N 1.441 122.036 120.400 0.324 0.000 2.207 3 K HA 0.632 4.952 4.320 -0.001 0.000 0.255 3 K C -1.076 175.627 176.600 0.171 0.000 0.941 3 K CA -0.637 55.830 56.287 0.301 0.000 0.825 3 K CB 2.800 35.459 32.500 0.264 0.000 1.119 3 K HN 0.102 nan 8.250 nan 0.000 0.430 4 V N 4.332 124.238 119.914 -0.013 0.000 2.888 4 V HA 0.496 4.616 4.120 -0.001 0.000 0.309 4 V C -1.485 174.501 176.094 -0.181 0.000 1.114 4 V CA -0.803 61.293 62.300 -0.341 0.000 0.940 4 V CB 1.746 32.829 31.823 -1.233 0.000 1.021 4 V HN 0.659 nan 8.190 nan 0.000 0.426 5 I N 6.966 127.426 120.570 -0.184 0.000 2.339 5 I HA 0.465 4.635 4.170 -0.001 0.000 0.290 5 I C -0.440 175.582 176.117 -0.158 0.000 0.994 5 I CA -0.357 60.851 61.300 -0.152 0.000 1.191 5 I CB 1.508 39.360 38.000 -0.247 0.000 1.343 5 I HN 0.427 nan 8.210 nan 0.000 0.458 6 I N 5.952 126.436 120.570 -0.144 0.000 2.354 6 I HA 0.554 4.724 4.170 -0.001 0.000 0.292 6 I C 0.094 176.169 176.117 -0.070 0.000 0.989 6 I CA -0.354 60.884 61.300 -0.104 0.000 1.188 6 I CB 1.717 39.631 38.000 -0.143 0.000 1.342 6 I HN 0.592 nan 8.210 nan 0.000 0.457 7 A N 4.861 127.659 122.820 -0.037 0.000 2.356 7 A HA 0.817 5.137 4.320 -0.001 0.000 0.310 7 A C 0.011 177.571 177.584 -0.041 0.000 1.075 7 A CA -0.449 51.561 52.037 -0.046 0.000 0.746 7 A CB 1.362 20.350 19.000 -0.019 0.000 1.221 7 A HN 0.780 nan 8.150 nan 0.000 0.443 8 G N 0.088 108.843 108.800 -0.074 0.000 2.531 8 G HA2 0.425 4.385 3.960 -0.001 0.000 0.281 8 G HA3 0.425 4.385 3.960 -0.001 0.000 0.281 8 G C -0.058 174.799 174.900 -0.072 0.000 1.382 8 G CA -0.476 44.577 45.100 -0.078 0.000 1.045 8 G HN 0.629 nan 8.290 nan 0.000 0.533 9 N N -0.109 118.533 118.700 -0.096 0.000 2.351 9 N HA 0.175 4.915 4.740 -0.001 0.000 0.254 9 N C 0.805 176.223 175.510 -0.153 0.000 1.241 9 N CA -0.148 52.851 53.050 -0.085 0.000 0.883 9 N CB 1.236 39.691 38.487 -0.055 0.000 1.202 9 N HN 0.520 nan 8.380 nan 0.000 0.512 10 G N 1.674 110.343 108.800 -0.218 0.000 2.611 10 G HA2 0.138 4.098 3.960 -0.001 0.000 0.273 10 G HA3 0.138 4.098 3.960 -0.001 0.000 0.273 10 G C -0.983 173.794 174.900 -0.205 0.000 1.305 10 G CA -0.680 44.258 45.100 -0.270 0.000 1.010 10 G HN -0.053 nan 8.290 nan 0.000 0.509 11 P HA -0.158 nan 4.420 nan 0.000 0.218 11 P C 1.932 179.127 177.300 -0.176 0.000 1.148 11 P CA 1.953 64.962 63.100 -0.152 0.000 0.822 11 P CB -0.047 31.587 31.700 -0.111 0.000 0.784 12 S N -0.304 115.288 115.700 -0.180 0.000 2.469 12 S HA -0.138 4.332 4.470 -0.001 0.000 0.238 12 S C 1.945 176.411 174.600 -0.223 0.000 0.998 12 S CA 0.756 58.847 58.200 -0.182 0.000 0.957 12 S CB -1.596 61.501 63.200 -0.172 0.000 0.764 12 S HN 0.032 nan 8.310 nan 0.000 0.514 13 L N 1.284 122.360 121.223 -0.245 0.000 2.127 13 L HA 0.074 4.414 4.340 -0.001 0.000 0.211 13 L C 1.862 178.436 176.870 -0.494 0.000 1.089 13 L CA 1.708 56.378 54.840 -0.283 0.000 0.757 13 L CB -0.498 41.428 42.059 -0.223 0.000 0.899 13 L HN 0.200 nan 8.230 nan 0.000 0.434 14 K N -0.511 119.559 120.400 -0.549 0.000 2.404 14 K HA 0.120 4.440 4.320 -0.001 0.000 0.194 14 K C 0.316 176.767 176.600 -0.247 0.000 1.023 14 K CA 0.305 56.201 56.287 -0.653 0.000 1.094 14 K CB 0.209 32.420 32.500 -0.481 0.000 0.841 14 K HN 0.404 nan 8.250 nan 0.000 0.523 15 E N 0.984 121.055 120.200 -0.214 0.000 3.157 15 E HA 0.181 4.531 4.350 -0.001 0.000 0.203 15 E C -0.529 175.954 176.600 -0.195 0.000 0.982 15 E CA -0.168 56.148 56.400 -0.139 0.000 1.217 15 E CB 0.588 30.222 29.700 -0.110 0.000 1.123 15 E HN 0.172 nan 8.360 nan 0.000 0.457 16 I N 1.394 121.775 120.570 -0.316 0.000 2.696 16 I HA -0.010 4.159 4.170 -0.001 0.000 0.284 16 I C 0.552 176.351 176.117 -0.529 0.000 1.129 16 I CA 0.087 61.083 61.300 -0.507 0.000 1.410 16 I CB 0.517 38.007 38.000 -0.850 0.000 1.399 16 I HN -0.004 nan 8.210 nan 0.000 0.579 17 D N 5.452 125.620 120.400 -0.387 0.000 2.500 17 D HA 0.106 4.745 4.640 -0.001 0.000 0.219 17 D C 0.635 176.794 176.300 -0.235 0.000 1.137 17 D CA -0.231 53.637 54.000 -0.220 0.000 0.946 17 D CB 0.210 40.936 40.800 -0.123 0.000 1.022 17 D HN 0.307 nan 8.370 nan 0.000 0.518 18 Y N 1.059 121.338 120.300 -0.035 0.000 2.556 18 Y HA -0.182 4.367 4.550 -0.001 0.000 0.290 18 Y C 2.454 178.337 175.900 -0.028 0.000 1.149 18 Y CA 0.603 58.679 58.100 -0.039 0.000 1.329 18 Y CB -0.028 38.472 38.460 0.067 0.000 0.975 18 Y HN 0.302 nan 8.280 nan 0.000 0.561 19 S N -0.261 115.490 115.700 0.086 0.000 2.447 19 S HA -0.117 4.353 4.470 -0.001 0.000 0.233 19 S C 1.644 176.238 174.600 -0.011 0.000 1.006 19 S CA 0.922 59.150 58.200 0.046 0.000 0.957 19 S CB -0.160 63.057 63.200 0.028 0.000 0.773 19 S HN 0.486 nan 8.310 nan 0.000 0.507 20 R N 0.383 120.847 120.500 -0.061 0.000 2.359 20 R HA 0.296 4.636 4.340 -0.001 0.000 0.231 20 R C -0.257 175.934 176.300 -0.181 0.000 0.913 20 R CA -0.119 55.917 56.100 -0.107 0.000 1.075 20 R CB 0.001 30.236 30.300 -0.109 0.000 1.087 20 R HN 0.293 nan 8.270 nan 0.000 0.515 21 L N 4.076 125.190 121.223 -0.181 0.000 2.455 21 L HA 0.121 4.461 4.340 -0.001 0.000 0.272 21 L C -1.728 174.965 176.870 -0.295 0.000 1.174 21 L CA -1.608 53.040 54.840 -0.319 0.000 0.869 21 L CB 0.362 42.298 42.059 -0.204 0.000 1.130 21 L HN -0.125 nan 8.230 nan 0.000 0.474 22 P HA 0.040 nan 4.420 nan 0.000 0.271 22 P C -0.339 176.977 177.300 0.027 0.000 1.233 22 P CA -0.357 62.553 63.100 -0.317 0.000 0.789 22 P CB 0.922 32.254 31.700 -0.613 0.000 0.951 23 N N -0.044 118.701 118.700 0.075 0.000 2.251 23 N HA -0.070 4.670 4.740 -0.001 0.000 0.181 23 N C 0.033 175.627 175.510 0.140 0.000 1.019 23 N CA 1.295 54.422 53.050 0.128 0.000 0.862 23 N CB -0.176 38.348 38.487 0.062 0.000 0.992 23 N HN 0.530 nan 8.380 nan 0.000 0.429 24 D N -0.115 120.357 120.400 0.120 0.000 2.453 24 D HA 0.302 4.942 4.640 -0.001 0.000 0.238 24 D C -1.252 175.115 176.300 0.113 0.000 1.088 24 D CA -0.541 53.478 54.000 0.032 0.000 0.854 24 D CB 0.209 41.024 40.800 0.025 0.000 1.076 24 D HN 0.017 nan 8.370 nan 0.000 0.533 25 F N 0.451 120.388 119.950 -0.021 0.000 2.626 25 F HA 0.661 5.188 4.527 -0.001 0.000 0.311 25 F C -0.945 174.854 175.800 -0.003 0.000 1.088 25 F CA -1.074 56.905 58.000 -0.035 0.000 0.949 25 F CB 1.248 40.170 39.000 -0.132 0.000 1.322 25 F HN -0.087 nan 8.300 nan 0.000 0.461 26 D N 0.974 121.488 120.400 0.189 0.000 2.272 26 D HA 0.639 5.279 4.640 -0.001 0.000 0.247 26 D C -0.991 175.421 176.300 0.187 0.000 0.990 26 D CA -0.321 53.758 54.000 0.132 0.000 0.931 26 D CB 2.647 43.531 40.800 0.140 0.000 1.195 26 D HN 0.452 nan 8.370 nan 0.000 0.477 27 V N 1.861 121.912 119.914 0.229 0.000 2.540 27 V HA 0.400 4.519 4.120 -0.001 0.000 0.302 27 V C -0.822 175.504 176.094 0.387 0.000 1.035 27 V CA -0.759 61.683 62.300 0.236 0.000 0.873 27 V CB 1.476 33.443 31.823 0.240 0.000 0.992 27 V HN 0.325 nan 8.190 nan 0.000 0.428 28 F N 4.607 124.538 119.950 -0.032 0.000 2.444 28 F HA 0.749 5.276 4.527 -0.000 0.000 0.342 28 F C 0.387 176.141 175.800 -0.078 0.000 1.121 28 F CA -1.009 56.986 58.000 -0.009 0.000 0.997 28 F CB 1.748 40.735 39.000 -0.022 0.000 1.130 28 F HN 0.316 nan 8.300 nan 0.000 0.454 29 R N 1.872 122.359 120.500 -0.021 0.000 2.892 29 R HA 0.769 5.109 4.340 -0.001 0.000 0.265 29 R C -0.917 175.302 176.300 -0.134 0.000 1.025 29 R CA -0.618 55.353 56.100 -0.215 0.000 0.982 29 R CB 1.580 31.414 30.300 -0.776 0.000 1.185 29 R HN 0.784 nan 8.270 nan 0.000 0.484 30 C N -0.424 118.880 119.300 0.006 0.000 2.994 30 C HA 0.597 5.057 4.460 -0.001 0.000 0.304 30 C C 0.643 175.801 174.990 0.280 0.000 1.273 30 C CA -0.811 58.272 59.018 0.109 0.000 1.537 30 C CB 1.331 29.113 27.740 0.069 0.000 2.001 30 C HN 0.942 nan 8.230 nan 0.000 0.471 31 N N 0.991 119.871 118.700 0.301 0.000 1.111 31 N HA -0.294 4.446 4.740 -0.001 0.000 0.131 31 N C 0.171 175.792 175.510 0.184 0.000 0.608 31 N CA 2.045 55.307 53.050 0.354 0.000 0.899 31 N CB -0.893 37.681 38.487 0.145 0.000 1.303 31 N HN 0.978 nan 8.380 nan 0.000 0.543 32 Q N 1.730 121.355 119.800 -0.292 0.000 2.404 32 Q HA 0.191 4.530 4.340 -0.001 0.000 0.272 32 Q C 1.210 176.710 176.000 -0.832 0.000 0.939 32 Q CA -0.024 55.137 55.803 -1.071 0.000 0.945 32 Q CB -1.100 26.602 28.738 -1.727 0.000 1.195 32 Q HN 0.552 nan 8.270 nan 0.000 0.415 33 F N -1.436 118.338 119.950 -0.294 0.000 2.216 33 F HA -0.228 4.299 4.527 -0.001 0.000 0.300 33 F C 1.435 177.220 175.800 -0.024 0.000 1.085 33 F CA 0.571 58.507 58.000 -0.107 0.000 1.326 33 F CB -0.883 38.101 39.000 -0.027 0.000 1.027 33 F HN 0.305 nan 8.300 nan 0.000 0.497 34 Y N -2.381 117.403 120.300 -0.860 0.000 2.574 34 Y HA 0.064 4.614 4.550 -0.000 0.000 0.294 34 Y C 1.357 177.405 175.900 0.245 0.000 1.142 34 Y CA -0.496 57.408 58.100 -0.326 0.000 1.314 34 Y CB -1.834 36.338 38.460 -0.480 0.000 0.991 34 Y HN 0.009 nan 8.280 nan 0.000 0.555 35 F N 2.358 122.113 119.950 -0.325 0.000 2.641 35 F HA -0.025 4.502 4.527 -0.001 0.000 0.298 35 F C 1.106 176.948 175.800 0.071 0.000 1.146 35 F CA -0.474 57.479 58.000 -0.080 0.000 1.464 35 F CB -1.020 37.874 39.000 -0.176 0.000 1.101 35 F HN 0.321 nan 8.300 nan 0.000 0.585 36 E N 0.980 121.320 120.200 0.233 0.000 2.414 36 E HA -0.062 4.288 4.350 -0.001 0.000 0.263 36 E C 0.553 177.103 176.600 -0.085 0.000 1.000 36 E CA 0.315 56.830 56.400 0.192 0.000 0.914 36 E CB 0.379 30.262 29.700 0.306 0.000 0.948 36 E HN 0.326 nan 8.360 nan 0.000 0.444 37 D N 2.944 123.338 120.400 -0.010 0.000 2.355 37 D HA -0.012 4.628 4.640 -0.001 0.000 0.218 37 D C -0.189 175.862 176.300 -0.416 0.000 1.004 37 D CA 0.362 54.249 54.000 -0.187 0.000 0.880 37 D CB 0.228 41.081 40.800 0.089 0.000 0.911 37 D HN 0.341 nan 8.370 nan 0.000 0.528 38 K N -0.843 119.229 120.400 -0.547 0.000 2.536 38 K HA 0.248 4.568 4.320 -0.001 0.000 0.269 38 K C -1.342 174.812 176.600 -0.743 0.000 0.965 38 K CA -0.810 55.039 56.287 -0.730 0.000 0.860 38 K CB 1.477 33.474 32.500 -0.839 0.000 1.423 38 K HN -0.160 nan 8.250 nan 0.000 0.438 39 Y N 1.912 122.007 120.300 -0.341 0.000 2.623 39 Y HA 0.055 4.604 4.550 -0.001 0.000 0.341 39 Y C 0.491 176.432 175.900 0.068 0.000 1.292 39 Y CA -0.070 57.982 58.100 -0.080 0.000 1.840 39 Y CB -0.472 37.956 38.460 -0.054 0.000 1.865 39 Y HN 0.601 nan 8.280 nan 0.000 0.440 40 Y N 0.104 120.623 120.300 0.365 0.000 2.384 40 Y HA -0.199 4.351 4.550 -0.001 0.000 0.289 40 Y C 1.382 177.519 175.900 0.395 0.000 1.152 40 Y CA 1.073 59.411 58.100 0.397 0.000 1.258 40 Y CB 0.000 38.619 38.460 0.265 0.000 0.979 40 Y HN 0.443 nan 8.280 nan 0.000 0.549 41 L N -0.932 120.593 121.223 0.504 0.000 3.333 41 L HA 0.404 4.744 4.340 -0.001 0.000 0.299 41 L C 0.535 177.707 176.870 0.503 0.000 1.256 41 L CA -0.055 54.985 54.840 0.334 0.000 1.037 41 L CB 0.544 42.735 42.059 0.219 0.000 1.423 41 L HN 0.243 nan 8.230 nan 0.000 0.605 42 G N 0.623 109.793 108.800 0.615 0.000 2.756 42 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.678 42 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.678 42 G C 0.050 175.067 174.900 0.196 0.000 1.349 42 G CA -0.323 44.988 45.100 0.351 0.000 0.847 42 G HN 0.206 nan 8.290 nan 0.000 0.548 43 K N -0.300 120.012 120.400 -0.147 0.000 2.356 43 K HA 0.096 4.415 4.320 -0.001 0.000 0.195 43 K C 1.168 177.839 176.600 0.119 0.000 1.037 43 K CA 0.495 56.654 56.287 -0.213 0.000 1.014 43 K CB 0.430 32.553 32.500 -0.629 0.000 0.815 43 K HN 0.422 nan 8.250 nan 0.000 0.507 44 K N 1.757 122.211 120.400 0.090 0.000 2.262 44 K HA 0.185 4.504 4.320 -0.001 0.000 0.282 44 K C -1.218 175.461 176.600 0.132 0.000 1.066 44 K CA -0.440 55.905 56.287 0.097 0.000 0.901 44 K CB 0.705 33.225 32.500 0.032 0.000 1.089 44 K HN 0.000 nan 8.250 nan 0.000 0.476 45 C N 4.011 123.381 119.300 0.117 0.000 2.376 45 C HA 0.279 4.739 4.460 -0.001 0.000 0.335 45 C C 1.289 176.324 174.990 0.075 0.000 1.229 45 C CA -0.865 58.199 59.018 0.076 0.000 1.867 45 C CB 1.406 29.118 27.740 -0.047 0.000 2.319 45 C HN 0.948 nan 8.230 nan 0.000 0.515 46 K N 1.630 122.114 120.400 0.139 0.000 2.116 46 K HA 0.314 4.633 4.320 -0.001 0.000 0.203 46 K C 0.428 177.036 176.600 0.013 0.000 1.052 46 K CA 1.310 57.693 56.287 0.160 0.000 0.952 46 K CB 0.090 32.810 32.500 0.367 0.000 0.729 46 K HN 0.888 nan 8.250 nan 0.000 0.446 47 A N -0.208 122.542 122.820 -0.117 0.000 2.574 47 A HA 0.563 4.882 4.320 -0.001 0.000 0.297 47 A C -1.446 175.917 177.584 -0.369 0.000 1.062 47 A CA -0.455 51.339 52.037 -0.405 0.000 0.686 47 A CB 1.510 19.966 19.000 -0.906 0.000 1.285 47 A HN 0.211 nan 8.150 nan 0.000 0.403 48 V N -1.138 118.517 119.914 -0.432 0.000 2.604 48 V HA 0.906 5.026 4.120 -0.001 0.000 0.305 48 V C -1.019 174.738 176.094 -0.562 0.000 1.043 48 V CA -0.847 61.186 62.300 -0.445 0.000 0.888 48 V CB 1.118 32.671 31.823 -0.451 0.000 0.995 48 V HN 0.680 nan 8.190 nan 0.000 0.429 49 F N 3.582 123.230 119.950 -0.503 0.000 2.482 49 F HA 0.759 5.286 4.527 -0.000 0.000 0.331 49 F C -0.453 175.135 175.800 -0.353 0.000 1.115 49 F CA -0.520 57.292 58.000 -0.313 0.000 0.955 49 F CB 1.930 40.855 39.000 -0.125 0.000 1.136 49 F HN 0.514 nan 8.300 nan 0.000 0.452 50 Y N 1.457 121.940 120.300 0.304 0.000 2.462 50 Y HA 0.343 4.893 4.550 -0.001 0.000 0.346 50 Y C -0.079 175.969 175.900 0.245 0.000 0.976 50 Y CA -1.497 56.759 58.100 0.261 0.000 1.044 50 Y CB 1.450 40.039 38.460 0.215 0.000 1.230 50 Y HN 0.465 nan 8.280 nan 0.000 0.455 51 N N 3.627 122.517 118.700 0.318 0.000 2.508 51 N HA 0.085 4.825 4.740 -0.001 0.000 0.264 51 N C -1.939 173.675 175.510 0.174 0.000 1.216 51 N CA -1.561 51.584 53.050 0.158 0.000 0.943 51 N CB 0.846 39.400 38.487 0.112 0.000 1.113 51 N HN 0.371 nan 8.380 nan 0.000 0.447 52 P HA -0.179 nan 4.420 nan 0.000 0.216 52 P C 1.368 178.547 177.300 -0.202 0.000 1.153 52 P CA 1.698 64.704 63.100 -0.158 0.000 0.858 52 P CB 0.114 31.676 31.700 -0.229 0.000 0.789 53 S N -0.913 114.742 115.700 -0.075 0.000 2.402 53 S HA -0.151 4.318 4.470 -0.001 0.000 0.233 53 S C 1.491 176.117 174.600 0.045 0.000 1.030 53 S CA 1.363 59.546 58.200 -0.028 0.000 1.003 53 S CB -1.315 61.894 63.200 0.015 0.000 0.813 53 S HN 0.139 nan 8.310 nan 0.000 0.477 54 L N -0.715 120.560 121.223 0.087 0.000 3.122 54 L HA 0.447 4.787 4.340 -0.001 0.000 0.274 54 L C 1.296 178.218 176.870 0.087 0.000 1.222 54 L CA -0.196 54.705 54.840 0.102 0.000 1.028 54 L CB -0.042 42.060 42.059 0.070 0.000 1.386 54 L HN 0.172 nan 8.230 nan 0.000 0.578 55 F N 0.934 120.894 119.950 0.017 0.000 2.126 55 F HA -0.306 4.221 4.527 -0.001 0.000 0.299 55 F C 2.213 177.999 175.800 -0.023 0.000 1.096 55 F CA 1.843 59.861 58.000 0.029 0.000 1.255 55 F CB -0.047 39.071 39.000 0.197 0.000 0.997 55 F HN 0.141 nan 8.300 nan 0.000 0.479 56 F N 1.542 121.520 119.950 0.046 0.000 2.091 56 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 56 F C 2.150 177.836 175.800 -0.190 0.000 1.103 56 F CA 2.308 60.204 58.000 -0.173 0.000 1.228 56 F CB -0.734 38.079 39.000 -0.311 0.000 0.984 56 F HN -0.013 nan 8.300 nan 0.000 0.477 57 E N -0.248 119.829 120.200 -0.205 0.000 2.107 57 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 57 E C 2.210 178.650 176.600 -0.265 0.000 0.982 57 E CA 1.069 57.321 56.400 -0.248 0.000 0.809 57 E CB -0.336 29.346 29.700 -0.029 0.000 0.756 57 E HN 0.436 nan 8.360 nan 0.000 0.459 58 Q N -0.615 118.940 119.800 -0.408 0.000 2.119 58 Q HA -0.150 4.190 4.340 -0.001 0.000 0.201 58 Q C 1.950 177.466 176.000 -0.807 0.000 0.972 58 Q CA 1.050 56.405 55.803 -0.746 0.000 0.847 58 Q CB -0.290 27.669 28.738 -1.298 0.000 0.903 58 Q HN 0.425 nan 8.270 nan 0.000 0.433 59 Y N 0.226 120.012 120.300 -0.856 0.000 2.163 59 Y HA -0.293 4.256 4.550 -0.000 0.000 0.288 59 Y C 2.230 177.972 175.900 -0.263 0.000 1.136 59 Y CA 1.618 59.348 58.100 -0.616 0.000 1.147 59 Y CB -0.511 37.552 38.460 -0.661 0.000 0.987 59 Y HN 0.150 nan 8.280 nan 0.000 0.509 60 Y N 0.204 120.331 120.300 -0.290 0.000 2.128 60 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 60 Y C 2.358 178.154 175.900 -0.173 0.000 1.154 60 Y CA 2.214 60.176 58.100 -0.229 0.000 1.149 60 Y CB -0.413 37.832 38.460 -0.357 0.000 0.976 60 Y HN 0.087 nan 8.280 nan 0.000 0.505 61 T N 1.141 115.524 114.554 -0.285 0.000 2.777 61 T HA -0.196 4.154 4.350 -0.001 0.000 0.266 61 T C 1.697 176.176 174.700 -0.369 0.000 1.040 61 T CA 1.346 63.195 62.100 -0.418 0.000 1.141 61 T CB -0.546 68.074 68.868 -0.413 0.000 0.868 61 T HN 0.315 nan 8.240 nan 0.000 0.444 62 L N 1.268 122.273 121.223 -0.363 0.000 2.046 62 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 62 L C 2.099 178.849 176.870 -0.200 0.000 1.077 62 L CA 1.786 56.486 54.840 -0.233 0.000 0.747 62 L CB -0.479 41.500 42.059 -0.133 0.000 0.896 62 L HN -0.070 nan 8.230 nan 0.000 0.432 63 K N -0.799 119.429 120.400 -0.287 0.000 2.147 63 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 63 K C 2.080 178.548 176.600 -0.220 0.000 1.049 63 K CA 1.585 57.715 56.287 -0.261 0.000 0.936 63 K CB -0.561 31.760 32.500 -0.299 0.000 0.722 63 K HN 0.515 nan 8.250 nan 0.000 0.446 64 H N 0.576 119.466 119.070 -0.299 0.000 2.363 64 H HA 0.082 4.637 4.556 -0.001 0.000 0.301 64 H C 2.092 177.331 175.328 -0.147 0.000 1.074 64 H CA 0.976 56.876 56.048 -0.247 0.000 1.354 64 H CB -0.233 29.334 29.762 -0.325 0.000 1.397 64 H HN -0.018 nan 8.280 nan 0.000 0.516 65 L N -0.171 121.043 121.223 -0.015 0.000 2.079 65 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 65 L C 2.040 178.964 176.870 0.090 0.000 1.081 65 L CA 1.218 56.093 54.840 0.059 0.000 0.752 65 L CB -0.385 41.713 42.059 0.065 0.000 0.896 65 L HN 0.296 nan 8.230 nan 0.000 0.433 66 I N -1.036 119.553 120.570 0.032 0.000 2.233 66 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 66 I C 2.746 178.857 176.117 -0.010 0.000 1.093 66 I CA 0.859 62.175 61.300 0.027 0.000 1.380 66 I CB -0.350 37.645 38.000 -0.008 0.000 1.067 66 I HN 0.341 nan 8.210 nan 0.000 0.413 67 Q N 1.273 121.037 119.800 -0.060 0.000 2.124 67 Q HA -0.246 4.094 4.340 -0.001 0.000 0.202 67 Q C 1.524 177.498 176.000 -0.044 0.000 0.977 67 Q CA 1.737 57.493 55.803 -0.078 0.000 0.850 67 Q CB -0.361 28.282 28.738 -0.158 0.000 0.901 67 Q HN 0.378 nan 8.270 nan 0.000 0.429 68 N N 0.390 119.078 118.700 -0.021 0.000 2.383 68 N HA -0.018 4.722 4.740 -0.001 0.000 0.192 68 N C -0.470 175.052 175.510 0.021 0.000 1.141 68 N CA 0.159 53.211 53.050 0.005 0.000 0.851 68 N CB 0.140 38.642 38.487 0.025 0.000 0.976 68 N HN 0.167 nan 8.380 nan 0.000 0.465 69 Q N -0.899 118.913 119.800 0.020 0.000 2.461 69 Q HA -0.271 4.068 4.340 -0.001 0.000 0.273 69 Q C 0.182 176.193 176.000 0.017 0.000 1.163 69 Q CA 0.801 56.612 55.803 0.015 0.000 0.929 69 Q CB -1.461 27.271 28.738 -0.009 0.000 1.334 69 Q HN 0.596 nan 8.270 nan 0.000 0.499 70 E N -1.070 119.174 120.200 0.074 0.000 2.170 70 E HA -0.011 4.339 4.350 -0.001 0.000 0.191 70 E C -0.178 176.344 176.600 -0.131 0.000 0.981 70 E CA 0.926 57.362 56.400 0.060 0.000 0.830 70 E CB 0.366 30.186 29.700 0.199 0.000 0.775 70 E HN 0.343 nan 8.360 nan 0.000 0.470 71 Y N -0.602 119.802 120.300 0.172 0.000 2.655 71 Y HA 0.229 4.779 4.550 -0.001 0.000 0.336 71 Y C -0.877 175.082 175.900 0.098 0.000 1.154 71 Y CA -1.264 56.944 58.100 0.180 0.000 1.055 71 Y CB 1.776 40.441 38.460 0.343 0.000 1.295 71 Y HN -0.173 nan 8.280 nan 0.000 0.465 72 E N -0.438 119.920 120.200 0.263 0.000 2.356 72 E HA 0.711 5.061 4.350 -0.001 0.000 0.275 72 E C -1.611 175.068 176.600 0.131 0.000 0.904 72 E CA -1.080 55.406 56.400 0.144 0.000 0.757 72 E CB 2.844 32.588 29.700 0.073 0.000 1.232 72 E HN 0.434 nan 8.360 nan 0.000 0.442 73 T N 0.113 114.719 114.554 0.087 0.000 2.956 73 T HA 0.143 4.493 4.350 -0.001 0.000 0.312 73 T C -0.054 174.674 174.700 0.046 0.000 1.151 73 T CA -0.448 61.682 62.100 0.050 0.000 1.024 73 T CB 1.914 70.791 68.868 0.015 0.000 1.140 73 T HN 0.753 nan 8.240 nan 0.000 0.473 74 E N 3.047 123.270 120.200 0.037 0.000 2.060 74 E HA 0.200 4.550 4.350 -0.001 0.000 0.189 74 E C -0.042 176.592 176.600 0.056 0.000 0.974 74 E CA 0.581 57.011 56.400 0.051 0.000 0.808 74 E CB 0.236 29.968 29.700 0.054 0.000 0.768 74 E HN 0.584 nan 8.360 nan 0.000 0.453 75 L N 1.326 122.549 121.223 -0.001 0.000 2.334 75 L HA 0.523 4.862 4.340 -0.001 0.000 0.273 75 L C -0.132 176.710 176.870 -0.046 0.000 1.013 75 L CA -0.813 54.022 54.840 -0.009 0.000 0.816 75 L CB 1.912 43.879 42.059 -0.153 0.000 1.278 75 L HN 0.070 nan 8.230 nan 0.000 0.431 79 S N 5.946 121.574 115.700 -0.121 0.000 4.139 79 S HA 0.172 4.641 4.470 -0.001 0.000 0.215 79 S C 0.417 174.575 174.600 -0.737 0.000 1.390 79 S CA -0.211 57.593 58.200 -0.661 0.000 0.885 79 S CB -0.706 61.984 63.200 -0.850 0.000 1.560 79 S HN 0.835 nan 8.310 nan 0.000 0.449 80 N N 0.918 119.350 118.700 -0.447 0.000 2.485 80 N HA 0.258 4.997 4.740 -0.001 0.000 0.280 80 N C -0.568 174.611 175.510 -0.553 0.000 1.205 80 N CA -0.658 52.162 53.050 -0.383 0.000 0.959 80 N CB 0.552 38.926 38.487 -0.189 0.000 1.206 80 N HN 0.265 nan 8.380 nan 0.000 0.545 81 Y N -1.823 118.279 120.300 -0.331 0.000 2.610 81 Y HA 0.275 4.825 4.550 -0.001 0.000 0.254 81 Y C -0.297 175.051 175.900 -0.920 0.000 1.110 81 Y CA -0.524 57.238 58.100 -0.563 0.000 1.238 81 Y CB 0.149 38.436 38.460 -0.288 0.000 1.322 81 Y HN 0.443 nan 8.280 nan 0.000 0.547 82 N N 1.733 120.107 118.700 -0.543 0.000 2.746 82 N HA -0.162 4.577 4.740 -0.001 0.000 0.250 82 N C -1.338 174.044 175.510 -0.214 0.000 1.055 82 N CA 0.630 53.437 53.050 -0.405 0.000 0.699 82 N CB -0.862 37.276 38.487 -0.582 0.000 0.919 82 N HN 0.274 nan 8.380 nan 0.000 0.548 83 Q N -0.935 118.759 119.800 -0.177 0.000 2.290 83 Q HA 0.575 4.915 4.340 -0.001 0.000 0.269 83 Q C 0.824 176.686 176.000 -0.229 0.000 1.016 83 Q CA 0.068 55.742 55.803 -0.214 0.000 0.754 83 Q CB 1.526 30.023 28.738 -0.402 0.000 1.247 83 Q HN 0.259 nan 8.270 nan 0.000 0.451 84 A N 2.709 125.478 122.820 -0.085 0.000 1.948 84 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 84 A C 1.381 178.945 177.584 -0.034 0.000 1.177 84 A CA 2.066 54.084 52.037 -0.031 0.000 0.636 84 A CB -0.661 18.355 19.000 0.028 0.000 0.815 84 A HN 0.805 nan 8.150 nan 0.000 0.449 85 H N -1.375 117.667 119.070 -0.047 0.000 2.556 85 H HA 0.231 4.787 4.556 -0.001 0.000 0.268 85 H C 1.281 176.586 175.328 -0.038 0.000 0.996 85 H CA 0.975 56.991 56.048 -0.052 0.000 1.157 85 H CB -0.353 29.362 29.762 -0.079 0.000 1.355 85 H HN 0.494 nan 8.280 nan 0.000 0.597 86 L N 0.520 121.522 121.223 -0.367 0.000 2.701 86 L HA 0.240 4.580 4.340 -0.001 0.000 0.238 86 L C 0.081 176.895 176.870 -0.094 0.000 1.106 86 L CA 0.054 54.770 54.840 -0.207 0.000 0.898 86 L CB 0.429 42.344 42.059 -0.240 0.000 1.188 86 L HN 0.252 nan 8.230 nan 0.000 0.508 87 E N -0.444 119.696 120.200 -0.100 0.000 2.388 87 E HA 0.129 4.479 4.350 -0.001 0.000 0.280 87 E C -1.264 175.308 176.600 -0.047 0.000 1.019 87 E CA -0.770 55.584 56.400 -0.077 0.000 0.806 87 E CB 1.080 30.748 29.700 -0.054 0.000 1.246 87 E HN -0.097 nan 8.360 nan 0.000 0.443 88 N N 1.446 120.116 118.700 -0.050 0.000 2.454 88 N HA -0.046 4.694 4.740 -0.001 0.000 0.260 88 N C 0.343 175.895 175.510 0.069 0.000 1.218 88 N CA 0.578 53.627 53.050 -0.002 0.000 0.904 88 N CB 0.904 39.378 38.487 -0.021 0.000 1.065 88 N HN 0.576 nan 8.380 nan 0.000 0.462 89 E N 2.703 122.922 120.200 0.032 0.000 2.072 89 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 89 E C 1.280 177.906 176.600 0.044 0.000 0.985 89 E CA 0.791 57.212 56.400 0.035 0.000 0.801 89 E CB 0.022 29.730 29.700 0.012 0.000 0.750 89 E HN 0.675 nan 8.360 nan 0.000 0.452 90 N N 0.083 118.794 118.700 0.019 0.000 2.309 90 N HA -0.144 4.596 4.740 -0.001 0.000 0.182 90 N C 1.794 177.294 175.510 -0.017 0.000 1.018 90 N CA 0.347 53.388 53.050 -0.015 0.000 0.876 90 N CB 0.002 38.449 38.487 -0.068 0.000 0.972 90 N HN 0.070 nan 8.380 nan 0.000 0.434 91 F N 1.647 121.517 119.950 -0.133 0.000 2.095 91 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 91 F C 2.095 177.929 175.800 0.057 0.000 1.104 91 F CA 1.257 59.200 58.000 -0.094 0.000 1.232 91 F CB -0.415 38.566 39.000 -0.030 0.000 0.987 91 F HN -0.198 nan 8.300 nan 0.000 0.475 92 V N 0.939 120.911 119.914 0.097 0.000 2.358 92 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 92 V C 2.464 178.557 176.094 -0.001 0.000 1.047 92 V CA 2.269 64.555 62.300 -0.024 0.000 1.035 92 V CB -0.834 31.011 31.823 0.036 0.000 0.658 92 V HN 0.358 nan 8.190 nan 0.000 0.452 93 K N 0.577 120.995 120.400 0.029 0.000 2.063 93 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 93 K C 1.915 178.563 176.600 0.081 0.000 1.048 93 K CA 2.086 58.406 56.287 0.054 0.000 0.928 93 K CB -0.212 32.311 32.500 0.038 0.000 0.713 93 K HN 0.663 nan 8.250 nan 0.000 0.442 94 T N -2.280 112.310 114.554 0.059 0.000 3.069 94 T HA 0.042 4.392 4.350 -0.001 0.000 0.252 94 T C 1.314 176.102 174.700 0.147 0.000 1.053 94 T CA -0.391 61.787 62.100 0.130 0.000 0.964 94 T CB -0.286 68.713 68.868 0.217 0.000 1.005 94 T HN 0.223 nan 8.240 nan 0.000 0.532 95 F N 2.231 122.084 119.950 -0.161 0.000 2.048 95 F HA -0.278 4.248 4.527 -0.001 0.000 0.296 95 F C 1.756 177.453 175.800 -0.171 0.000 1.109 95 F CA 1.770 59.591 58.000 -0.298 0.000 1.214 95 F CB -0.519 38.115 39.000 -0.611 0.000 0.963 95 F HN 0.201 nan 8.300 nan 0.000 0.491 96 Y N -0.004 120.382 120.300 0.144 0.000 2.483 96 Y HA -0.194 4.355 4.550 -0.001 0.000 0.291 96 Y C 2.138 177.987 175.900 -0.086 0.000 1.143 96 Y CA 1.148 59.264 58.100 0.026 0.000 1.289 96 Y CB -0.480 38.030 38.460 0.084 0.000 0.983 96 Y HN 0.139 nan 8.280 nan 0.000 0.556 97 D N -1.939 118.471 120.400 0.017 0.000 2.305 97 D HA -0.082 4.558 4.640 -0.001 0.000 0.206 97 D C 1.243 177.336 176.300 -0.346 0.000 0.974 97 D CA 0.980 54.903 54.000 -0.128 0.000 0.871 97 D CB -0.102 40.617 40.800 -0.134 0.000 0.947 97 D HN 0.376 nan 8.370 nan 0.000 0.516 98 Y N -0.906 119.133 120.300 -0.435 0.000 2.476 98 Y HA 0.125 4.675 4.550 0.000 0.000 0.283 98 Y C 0.463 175.665 175.900 -1.163 0.000 1.109 98 Y CA 0.397 58.036 58.100 -0.769 0.000 1.246 98 Y CB 0.379 38.290 38.460 -0.915 0.000 1.068 98 Y HN -0.200 nan 8.280 nan 0.000 0.552 99 F N -0.737 118.983 119.950 -0.383 0.000 2.622 99 F HA 0.387 4.915 4.527 0.001 0.000 0.338 99 F C -2.150 173.471 175.800 -0.298 0.000 1.334 99 F CA -2.919 54.764 58.000 -0.528 0.000 1.179 99 F CB 0.721 39.149 39.000 -0.954 0.000 1.471 99 F HN -0.155 nan 8.300 nan 0.000 0.576 100 P HA -0.189 nan 4.420 nan 0.000 0.218 100 P C 0.863 178.248 177.300 0.142 0.000 1.146 100 P CA 1.568 64.717 63.100 0.081 0.000 0.813 100 P CB 0.163 31.891 31.700 0.047 0.000 0.778 101 D N -2.226 118.286 120.400 0.187 0.000 2.368 101 D HA 0.247 4.887 4.640 -0.001 0.000 0.218 101 D C 0.457 176.919 176.300 0.269 0.000 1.112 101 D CA -0.352 53.775 54.000 0.213 0.000 0.834 101 D CB -0.295 40.640 40.800 0.226 0.000 0.953 101 D HN 0.037 nan 8.370 nan 0.000 0.505 102 A N -0.244 122.737 122.820 0.268 0.000 2.309 102 A HA 0.732 5.051 4.320 -0.001 0.000 0.317 102 A C -1.079 176.708 177.584 0.339 0.000 1.134 102 A CA -0.675 51.596 52.037 0.389 0.000 0.866 102 A CB 0.968 20.253 19.000 0.476 0.000 1.329 102 A HN 0.263 nan 8.150 nan 0.000 0.477 103 H N -1.120 118.230 119.070 0.468 0.000 2.768 103 H HA 0.507 5.063 4.556 -0.000 0.000 0.371 103 H C -1.002 174.301 175.328 -0.042 0.000 1.151 103 H CA -0.454 55.828 56.048 0.390 0.000 1.165 103 H CB 1.531 31.566 29.762 0.454 0.000 1.722 103 H HN 0.493 nan 8.280 nan 0.000 0.543 104 L N 2.146 123.291 121.223 -0.129 0.000 2.313 104 L HA 0.170 4.510 4.340 -0.001 0.000 0.282 104 L C 1.557 178.483 176.870 0.095 0.000 1.092 104 L CA -0.040 54.556 54.840 -0.407 0.000 0.831 104 L CB 0.962 42.794 42.059 -0.379 0.000 1.159 104 L HN 1.004 nan 8.230 nan 0.000 0.442 105 G N 2.280 111.170 108.800 0.149 0.000 2.450 105 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.220 105 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.220 105 G C 1.292 176.476 174.900 0.474 0.000 1.130 105 G CA 0.496 45.871 45.100 0.458 0.000 0.760 105 G HN 0.748 nan 8.290 nan 0.000 0.557 106 Y N 1.237 121.635 120.300 0.164 0.000 2.333 106 Y HA -0.108 4.441 4.550 -0.001 0.000 0.290 106 Y C 2.250 178.214 175.900 0.107 0.000 1.144 106 Y CA 1.129 59.307 58.100 0.131 0.000 1.228 106 Y CB 0.197 38.674 38.460 0.028 0.000 0.985 106 Y HN 0.166 nan 8.280 nan 0.000 0.542 107 D N -0.330 120.070 120.400 -0.000 0.000 2.265 107 D HA -0.179 4.460 4.640 -0.001 0.000 0.208 107 D C 1.387 177.371 176.300 -0.527 0.000 0.977 107 D CA 1.501 55.316 54.000 -0.308 0.000 0.871 107 D CB -0.254 40.284 40.800 -0.437 0.000 0.925 107 D HN 0.423 nan 8.370 nan 0.000 0.485 108 F N -1.360 118.624 119.950 0.056 0.000 2.453 108 F HA 0.122 4.649 4.527 -0.000 0.000 0.284 108 F C 1.912 177.711 175.800 -0.002 0.000 1.065 108 F CA -0.419 57.596 58.000 0.025 0.000 1.411 108 F CB -0.486 38.550 39.000 0.059 0.000 1.131 108 F HN -0.189 nan 8.300 nan 0.000 0.582 109 F N 2.827 122.791 119.950 0.022 0.000 2.120 109 F HA -0.242 4.284 4.527 -0.001 0.000 0.300 109 F C 2.505 178.237 175.800 -0.113 0.000 1.095 109 F CA 1.951 59.909 58.000 -0.070 0.000 1.249 109 F CB -0.432 38.514 39.000 -0.091 0.000 0.995 109 F HN -0.070 nan 8.300 nan 0.000 0.480 110 K N 0.030 120.362 120.400 -0.114 0.000 2.442 110 K HA -0.158 4.161 4.320 -0.001 0.000 0.198 110 K C 1.491 178.032 176.600 -0.097 0.000 1.042 110 K CA 1.380 57.524 56.287 -0.239 0.000 0.958 110 K CB -0.559 31.527 32.500 -0.689 0.000 0.766 110 K HN 0.447 nan 8.250 nan 0.000 0.474 111 Q N 0.750 120.500 119.800 -0.084 0.000 2.435 111 Q HA 0.100 4.440 4.340 -0.001 0.000 0.207 111 Q C 0.212 176.185 176.000 -0.045 0.000 0.956 111 Q CA 0.422 56.196 55.803 -0.049 0.000 0.917 111 Q CB 0.104 28.824 28.738 -0.030 0.000 0.997 111 Q HN 0.358 nan 8.270 nan 0.000 0.497 112 L N 1.398 122.573 121.223 -0.079 0.000 2.475 112 L HA 0.210 4.550 4.340 -0.001 0.000 0.253 112 L C 1.216 178.199 176.870 0.187 0.000 1.137 112 L CA -0.277 54.541 54.840 -0.037 0.000 1.058 112 L CB 0.306 42.201 42.059 -0.274 0.000 1.382 112 L HN 0.057 nan 8.230 nan 0.000 0.416 113 K N 0.919 121.441 120.400 0.203 0.000 2.034 113 K HA -0.234 4.086 4.320 -0.001 0.000 0.214 113 K C 1.109 177.887 176.600 0.296 0.000 1.051 113 K CA 2.138 58.556 56.287 0.218 0.000 0.931 113 K CB 0.289 32.891 32.500 0.170 0.000 0.715 113 K HN 0.486 nan 8.250 nan 0.000 0.446 114 D N -0.281 120.341 120.400 0.370 0.000 2.123 114 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 114 D C 1.581 178.224 176.300 0.571 0.000 0.992 114 D CA 1.021 55.284 54.000 0.438 0.000 0.833 114 D CB -0.246 40.785 40.800 0.386 0.000 0.954 114 D HN 0.215 nan 8.370 nan 0.000 0.455 115 F N 1.131 121.376 119.950 0.493 0.000 2.206 115 F HA -0.024 4.502 4.527 -0.001 0.000 0.298 115 F C 1.923 177.923 175.800 0.334 0.000 1.090 115 F CA 1.072 59.294 58.000 0.371 0.000 1.323 115 F CB -0.367 38.787 39.000 0.257 0.000 1.028 115 F HN -0.080 nan 8.300 nan 0.000 0.492 116 N N -0.010 118.838 118.700 0.245 0.000 2.069 116 N HA -0.215 4.524 4.740 -0.001 0.000 0.191 116 N C 2.034 177.782 175.510 0.395 0.000 1.031 116 N CA 1.074 54.382 53.050 0.429 0.000 0.852 116 N CB -0.203 38.551 38.487 0.444 0.000 1.018 116 N HN 0.339 nan 8.380 nan 0.000 0.423 117 A N 0.148 123.149 122.820 0.302 0.000 1.902 117 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 117 A C 2.027 179.741 177.584 0.218 0.000 1.181 117 A CA 1.124 53.308 52.037 0.246 0.000 0.623 117 A CB -1.128 17.994 19.000 0.203 0.000 0.818 117 A HN 0.637 nan 8.150 nan 0.000 0.443 118 Y N -0.626 119.688 120.300 0.022 0.000 2.097 118 Y HA -0.250 4.299 4.550 -0.001 0.000 0.282 118 Y C 2.039 177.974 175.900 0.058 0.000 1.152 118 Y CA 2.258 60.316 58.100 -0.070 0.000 1.136 118 Y CB -0.601 37.495 38.460 -0.608 0.000 0.975 118 Y HN 0.348 nan 8.280 nan 0.000 0.498 119 F N 1.270 121.179 119.950 -0.067 0.000 2.075 119 F HA -0.179 4.348 4.527 -0.001 0.000 0.297 119 F C 2.124 177.942 175.800 0.030 0.000 1.113 119 F CA 1.969 59.939 58.000 -0.050 0.000 1.218 119 F CB -0.491 38.511 39.000 0.003 0.000 0.984 119 F HN -0.126 nan 8.300 nan 0.000 0.472 120 K N 0.215 120.586 120.400 -0.047 0.000 2.032 120 K HA -0.245 4.075 4.320 -0.001 0.000 0.209 120 K C 2.219 178.729 176.600 -0.150 0.000 1.048 120 K CA 1.965 58.173 56.287 -0.133 0.000 0.927 120 K CB -1.469 31.138 32.500 0.179 0.000 0.712 120 K HN 0.443 nan 8.250 nan 0.000 0.441 121 F N 1.514 121.364 119.950 -0.166 0.000 2.095 121 F HA -0.268 4.259 4.527 -0.001 0.000 0.298 121 F C 2.164 177.789 175.800 -0.291 0.000 1.104 121 F CA 1.761 59.653 58.000 -0.180 0.000 1.232 121 F CB -0.161 38.650 39.000 -0.316 0.000 0.987 121 F HN 0.204 nan 8.300 nan 0.000 0.475 122 H N -1.011 117.855 119.070 -0.340 0.000 2.462 122 H HA -0.094 4.461 4.556 -0.001 0.000 0.292 122 H C 2.101 177.210 175.328 -0.364 0.000 1.049 122 H CA 1.263 57.128 56.048 -0.304 0.000 1.334 122 H CB -0.119 29.471 29.762 -0.287 0.000 1.404 122 H HN 0.262 nan 8.280 nan 0.000 0.544 123 E N 1.046 120.957 120.200 -0.481 0.000 2.051 123 E HA -0.077 4.272 4.350 -0.001 0.000 0.189 123 E C 2.073 178.428 176.600 -0.407 0.000 0.979 123 E CA 0.655 56.750 56.400 -0.509 0.000 0.803 123 E CB 0.052 29.201 29.700 -0.918 0.000 0.761 123 E HN 0.460 nan 8.360 nan 0.000 0.451 124 I N -0.160 120.135 120.570 -0.459 0.000 2.202 124 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 124 I C 2.041 177.713 176.117 -0.741 0.000 1.091 124 I CA 1.203 62.159 61.300 -0.573 0.000 1.368 124 I CB -0.283 37.337 38.000 -0.633 0.000 1.058 124 I HN 0.092 nan 8.210 nan 0.000 0.410 125 Y N -1.235 118.608 120.300 -0.762 0.000 2.476 125 Y HA 0.084 4.634 4.550 -0.000 0.000 0.283 125 Y C 1.524 176.804 175.900 -1.033 0.000 1.109 125 Y CA 0.645 58.141 58.100 -1.007 0.000 1.246 125 Y CB 0.016 37.567 38.460 -1.515 0.000 1.068 125 Y HN -0.003 nan 8.280 nan 0.000 0.552 126 F N -0.921 118.861 119.950 -0.279 0.000 2.688 126 F HA 0.218 4.745 4.527 -0.000 0.000 0.310 126 F C 0.636 176.327 175.800 -0.181 0.000 1.098 126 F CA -0.463 57.413 58.000 -0.207 0.000 1.228 126 F CB 0.010 38.896 39.000 -0.191 0.000 1.042 126 F HN -0.108 nan 8.300 nan 0.000 0.557 127 N N 2.062 120.692 118.700 -0.117 0.000 2.710 127 N HA -0.254 4.486 4.740 -0.001 0.000 0.249 127 N C -0.599 174.855 175.510 -0.092 0.000 1.059 127 N CA 0.489 53.465 53.050 -0.124 0.000 0.720 127 N CB -0.819 37.607 38.487 -0.101 0.000 0.983 127 N HN 0.471 nan 8.380 nan 0.000 0.544 128 Q N 0.126 119.878 119.800 -0.080 0.000 2.278 128 Q HA 0.421 4.760 4.340 -0.001 0.000 0.257 128 Q C -0.075 175.875 176.000 -0.084 0.000 0.928 128 Q CA -0.591 55.179 55.803 -0.055 0.000 0.932 128 Q CB 1.520 30.258 28.738 -0.001 0.000 1.221 128 Q HN 0.249 nan 8.270 nan 0.000 0.434 129 R N 2.058 122.523 120.500 -0.057 0.000 2.787 129 R HA 0.605 4.944 4.340 -0.001 0.000 0.271 129 R C -0.916 175.563 176.300 0.298 0.000 0.993 129 R CA -0.559 55.565 56.100 0.040 0.000 0.993 129 R CB 1.058 31.199 30.300 -0.265 0.000 1.155 129 R HN 0.720 nan 8.270 nan 0.000 0.486 130 I N -1.105 119.793 120.570 0.547 0.000 2.750 130 I HA 0.629 4.798 4.170 -0.001 0.000 0.308 130 I C -0.100 176.379 176.117 0.603 0.000 1.016 130 I CA -0.909 60.747 61.300 0.592 0.000 1.098 130 I CB 2.206 40.585 38.000 0.631 0.000 1.279 130 I HN 0.693 nan 8.210 nan 0.000 0.454 131 T N 0.686 115.478 114.554 0.396 0.000 2.847 131 T HA 0.243 4.592 4.350 -0.001 0.000 0.279 131 T C 0.987 175.813 174.700 0.211 0.000 0.984 131 T CA -0.449 61.741 62.100 0.151 0.000 0.988 131 T CB 1.408 70.289 68.868 0.023 0.000 1.040 131 T HN 0.664 nan 8.240 nan 0.000 0.528 132 S N 0.936 116.708 115.700 0.121 0.000 2.400 132 S HA -0.044 4.426 4.470 -0.001 0.000 0.232 132 S C 2.371 177.011 174.600 0.067 0.000 1.025 132 S CA 1.374 59.632 58.200 0.098 0.000 0.993 132 S CB -1.132 62.089 63.200 0.035 0.000 0.808 132 S HN 0.948 nan 8.310 nan 0.000 0.478 133 G N 1.214 110.041 108.800 0.045 0.000 2.469 133 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.219 133 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.219 133 G C 1.425 176.350 174.900 0.042 0.000 1.150 133 G CA 1.230 46.334 45.100 0.008 0.000 0.763 133 G HN 0.459 nan 8.290 nan 0.000 0.561 134 V N -0.364 119.634 119.914 0.140 0.000 2.379 134 V HA 0.028 4.148 4.120 -0.001 0.000 0.245 134 V C 1.732 177.951 176.094 0.209 0.000 1.044 134 V CA 0.669 63.075 62.300 0.176 0.000 1.036 134 V CB -0.685 31.325 31.823 0.311 0.000 0.664 134 V HN 0.408 nan 8.190 nan 0.000 0.453 138 A N 0.861 123.545 122.820 -0.228 0.000 1.877 138 A HA -0.055 4.265 4.320 -0.001 0.000 0.216 138 A C 1.929 179.398 177.584 -0.192 0.000 1.186 138 A CA 2.575 54.401 52.037 -0.351 0.000 0.620 138 A CB -0.726 17.992 19.000 -0.469 0.000 0.822 138 A HN 0.448 nan 8.150 nan 0.000 0.443 139 V N -0.082 119.799 119.914 -0.054 0.000 2.407 139 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 139 V C 3.040 179.246 176.094 0.187 0.000 1.055 139 V CA 1.875 64.250 62.300 0.126 0.000 1.049 139 V CB -1.275 30.749 31.823 0.335 0.000 0.662 139 V HN 0.626 nan 8.190 nan 0.000 0.455 140 A N 0.102 123.057 122.820 0.226 0.000 1.883 140 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 140 A C 2.182 179.874 177.584 0.181 0.000 1.186 140 A CA 2.043 54.229 52.037 0.249 0.000 0.624 140 A CB -0.552 18.378 19.000 -0.117 0.000 0.822 140 A HN 0.509 nan 8.150 nan 0.000 0.444 141 I N -0.251 120.314 120.570 -0.008 0.000 2.226 141 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 141 I C 2.934 178.982 176.117 -0.115 0.000 1.100 141 I CA 1.062 62.305 61.300 -0.095 0.000 1.374 141 I CB -0.350 37.502 38.000 -0.248 0.000 1.057 141 I HN 0.357 nan 8.210 nan 0.000 0.413 142 A N 0.691 123.447 122.820 -0.108 0.000 1.972 142 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 142 A C 2.241 179.843 177.584 0.030 0.000 1.169 142 A CA 1.326 53.333 52.037 -0.049 0.000 0.635 142 A CB -0.719 18.308 19.000 0.044 0.000 0.810 142 A HN 0.427 nan 8.150 nan 0.000 0.446 143 L N -1.923 119.321 121.223 0.034 0.000 2.395 143 L HA 0.139 4.479 4.340 -0.001 0.000 0.218 143 L C 1.778 178.570 176.870 -0.129 0.000 1.130 143 L CA 0.723 55.548 54.840 -0.024 0.000 0.826 143 L CB -0.057 42.028 42.059 0.043 0.000 0.941 143 L HN 0.605 nan 8.230 nan 0.000 0.451 144 G N -2.113 106.620 108.800 -0.112 0.000 2.192 144 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.193 144 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.193 144 G C -0.063 174.718 174.900 -0.198 0.000 0.999 144 G CA -0.698 44.301 45.100 -0.167 0.000 0.659 144 G HN 0.116 nan 8.290 nan 0.000 0.503 145 Y N 1.133 121.402 120.300 -0.051 0.000 2.497 145 Y HA 0.456 5.005 4.550 -0.001 0.000 0.334 145 Y C 1.653 177.517 175.900 -0.060 0.000 1.199 145 Y CA 0.387 58.452 58.100 -0.059 0.000 1.425 145 Y CB 0.865 39.259 38.460 -0.110 0.000 1.291 145 Y HN -0.081 nan 8.280 nan 0.000 0.562 146 K N 1.291 121.758 120.400 0.111 0.000 2.399 146 K HA 0.153 4.473 4.320 -0.001 0.000 0.196 146 K C -0.411 176.198 176.600 0.014 0.000 1.103 146 K CA 0.377 56.688 56.287 0.040 0.000 0.986 146 K CB 0.660 33.177 32.500 0.027 0.000 0.952 146 K HN 0.709 nan 8.250 nan 0.000 0.541 147 E N 1.172 121.411 120.200 0.066 0.000 2.216 147 E HA 0.394 4.744 4.350 -0.001 0.000 0.260 147 E C -0.865 175.725 176.600 -0.017 0.000 0.880 147 E CA -0.259 56.146 56.400 0.009 0.000 0.765 147 E CB 1.898 31.706 29.700 0.179 0.000 1.174 147 E HN -0.008 nan 8.360 nan 0.000 0.417 148 I N 3.347 123.795 120.570 -0.203 0.000 2.362 148 I HA 0.281 4.451 4.170 -0.001 0.000 0.289 148 I C -0.948 175.005 176.117 -0.275 0.000 0.994 148 I CA -0.825 60.364 61.300 -0.185 0.000 1.158 148 I CB 0.822 38.705 38.000 -0.195 0.000 1.315 148 I HN 0.442 nan 8.210 nan 0.000 0.451 149 Y N 6.519 126.764 120.300 -0.093 0.000 2.353 149 Y HA 0.493 5.042 4.550 -0.001 0.000 0.340 149 Y C -0.023 175.798 175.900 -0.132 0.000 0.972 149 Y CA -0.671 57.384 58.100 -0.075 0.000 1.157 149 Y CB 1.014 39.391 38.460 -0.138 0.000 1.157 149 Y HN 0.322 nan 8.280 nan 0.000 0.495 150 L N 3.983 125.202 121.223 -0.007 0.000 2.357 150 L HA 0.714 5.053 4.340 -0.001 0.000 0.273 150 L C 0.002 176.829 176.870 -0.072 0.000 1.080 150 L CA -0.457 54.351 54.840 -0.053 0.000 0.803 150 L CB 1.398 43.423 42.059 -0.056 0.000 1.174 150 L HN 0.716 nan 8.230 nan 0.000 0.443 151 S N -0.686 114.953 115.700 -0.102 0.000 2.587 151 S HA 0.634 5.104 4.470 -0.001 0.000 0.269 151 S C 0.187 174.702 174.600 -0.141 0.000 1.154 151 S CA -0.218 57.903 58.200 -0.132 0.000 0.824 151 S CB 1.560 64.668 63.200 -0.153 0.000 1.118 151 S HN 1.131 nan 8.310 nan 0.000 0.462 152 G N 0.347 109.047 108.800 -0.167 0.000 2.168 152 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.257 152 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.257 152 G C -0.153 174.616 174.900 -0.219 0.000 0.997 152 G CA 0.515 45.509 45.100 -0.177 0.000 0.708 152 G HN 1.026 nan 8.290 nan 0.000 0.520 153 I N 0.848 121.262 120.570 -0.259 0.000 2.330 153 I HA 0.324 4.493 4.170 -0.001 0.000 0.286 153 I C -0.033 175.718 176.117 -0.609 0.000 1.025 153 I CA -0.482 60.589 61.300 -0.382 0.000 1.197 153 I CB 1.156 38.965 38.000 -0.317 0.000 1.358 153 I HN -0.020 nan 8.210 nan 0.000 0.467 154 D N 6.112 126.137 120.400 -0.626 0.000 2.520 154 D HA 0.143 4.782 4.640 -0.001 0.000 0.223 154 D C 0.389 176.446 176.300 -0.405 0.000 1.186 154 D CA 0.056 53.717 54.000 -0.566 0.000 0.821 154 D CB 0.616 41.253 40.800 -0.272 0.000 1.072 154 D HN 0.522 nan 8.370 nan 0.000 0.518 155 F N 0.159 120.144 119.950 0.058 0.000 3.084 155 F HA -0.343 4.184 4.527 -0.001 0.000 0.286 155 F C -0.098 175.884 175.800 0.303 0.000 0.855 155 F CA -0.029 58.082 58.000 0.185 0.000 1.091 155 F CB -2.784 36.296 39.000 0.133 0.000 1.177 155 F HN -0.064 nan 8.300 nan 0.000 0.542 169 K N 0.591 120.991 120.400 -0.001 0.000 2.074 169 K HA -0.051 4.269 4.320 -0.001 0.000 0.209 169 K C 1.110 177.733 176.600 0.039 0.000 1.048 169 K CA 1.306 57.603 56.287 0.017 0.000 0.926 169 K CB -0.043 32.459 32.500 0.004 0.000 0.713 169 K HN 0.290 nan 8.250 nan 0.000 0.444 170 N N 1.235 119.964 118.700 0.047 0.000 2.104 170 N HA -0.171 4.569 4.740 -0.001 0.000 0.190 170 N C 1.855 177.423 175.510 0.097 0.000 1.024 170 N CA 0.797 53.889 53.050 0.071 0.000 0.853 170 N CB -0.438 38.096 38.487 0.078 0.000 1.008 170 N HN 0.064 nan 8.380 nan 0.000 0.424 171 L N 1.043 122.344 121.223 0.130 0.000 2.056 171 L HA -0.016 4.323 4.340 -0.001 0.000 0.207 171 L C 1.905 178.837 176.870 0.104 0.000 1.078 171 L CA 1.199 56.126 54.840 0.146 0.000 0.749 171 L CB -0.515 41.684 42.059 0.233 0.000 0.901 171 L HN 0.081 nan 8.230 nan 0.000 0.433 172 L N 0.172 121.449 121.223 0.089 0.000 2.201 172 L HA -0.187 4.153 4.340 -0.001 0.000 0.212 172 L C 2.491 179.392 176.870 0.053 0.000 1.105 172 L CA 1.962 56.842 54.840 0.067 0.000 0.775 172 L CB -1.367 40.724 42.059 0.054 0.000 0.913 172 L HN 0.563 nan 8.230 nan 0.000 0.440 173 K N -0.614 119.817 120.400 0.051 0.000 2.167 173 K HA -0.082 4.238 4.320 -0.001 0.000 0.203 173 K C 2.085 178.711 176.600 0.044 0.000 1.052 173 K CA 0.761 57.072 56.287 0.039 0.000 0.956 173 K CB -0.265 32.255 32.500 0.034 0.000 0.735 173 K HN 0.205 nan 8.250 nan 0.000 0.451 174 L N 0.694 121.955 121.223 0.063 0.000 2.072 174 L HA 0.029 4.369 4.340 -0.001 0.000 0.205 174 L C 1.113 178.021 176.870 0.063 0.000 1.079 174 L CA 0.854 55.738 54.840 0.073 0.000 0.752 174 L CB 0.000 42.119 42.059 0.100 0.000 0.906 174 L HN 0.326 nan 8.230 nan 0.000 0.436 175 A N -0.537 122.320 122.820 0.062 0.000 3.266 175 A HA 0.490 4.809 4.320 -0.001 0.000 0.310 175 A C -2.235 175.379 177.584 0.051 0.000 1.066 175 A CA -1.043 51.027 52.037 0.054 0.000 0.839 175 A CB -0.255 18.780 19.000 0.058 0.000 1.192 175 A HN -0.021 nan 8.150 nan 0.000 0.496 187 G N 0.447 109.124 108.800 -0.205 0.000 2.141 187 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.231 187 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.231 187 G C -0.004 174.796 174.900 -0.165 0.000 0.984 187 G CA 0.312 45.306 45.100 -0.176 0.000 0.660 187 G HN 0.973 nan 8.290 nan 0.000 0.525 188 H N 0.692 119.786 119.070 0.040 0.000 2.505 188 H HA 0.732 5.287 4.556 -0.001 0.000 0.355 188 H C 0.702 176.062 175.328 0.054 0.000 1.179 188 H CA 0.703 56.794 56.048 0.072 0.000 1.343 188 H CB 1.673 31.483 29.762 0.080 0.000 1.501 188 H HN 0.933 nan 8.280 nan 0.000 0.569 189 S N -0.223 115.608 115.700 0.218 0.000 2.622 189 S HA 0.097 4.567 4.470 -0.001 0.000 0.275 189 S C 0.674 175.288 174.600 0.022 0.000 1.112 189 S CA -0.945 57.312 58.200 0.096 0.000 0.837 189 S CB 2.037 65.251 63.200 0.025 0.000 1.082 189 S HN 0.701 nan 8.310 nan 0.000 0.456 190 K N 1.378 121.677 120.400 -0.168 0.000 2.032 190 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 190 K C 1.356 177.671 176.600 -0.474 0.000 1.048 190 K CA 2.467 58.358 56.287 -0.660 0.000 0.927 190 K CB -0.651 31.287 32.500 -0.936 0.000 0.712 190 K HN 0.653 nan 8.250 nan 0.000 0.441 191 N N 0.211 118.730 118.700 -0.301 0.000 2.018 191 N HA -0.157 4.583 4.740 -0.001 0.000 0.196 191 N C 1.740 177.174 175.510 -0.127 0.000 1.043 191 N CA 2.359 55.273 53.050 -0.227 0.000 0.856 191 N CB -0.966 37.438 38.487 -0.139 0.000 1.042 191 N HN 0.174 nan 8.380 nan 0.000 0.423 192 T N 1.039 115.567 114.554 -0.043 0.000 2.684 192 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 192 T C 1.131 175.904 174.700 0.121 0.000 1.036 192 T CA 1.495 63.623 62.100 0.046 0.000 1.148 192 T CB -0.468 68.454 68.868 0.091 0.000 0.863 192 T HN 0.222 nan 8.240 nan 0.000 0.436 193 D N 0.839 121.316 120.400 0.128 0.000 2.097 193 D HA -0.052 4.588 4.640 -0.001 0.000 0.195 193 D C 2.186 178.555 176.300 0.116 0.000 0.989 193 D CA 0.734 54.853 54.000 0.199 0.000 0.827 193 D CB -0.261 40.717 40.800 0.297 0.000 0.966 193 D HN 0.236 nan 8.370 nan 0.000 0.456 194 I N 1.148 121.689 120.570 -0.049 0.000 2.179 194 I HA -0.220 3.950 4.170 -0.001 0.000 0.242 194 I C 2.141 178.228 176.117 -0.050 0.000 1.088 194 I CA 1.195 62.411 61.300 -0.140 0.000 1.357 194 I CB -0.777 36.909 38.000 -0.524 0.000 1.051 194 I HN 0.019 nan 8.210 nan 0.000 0.409 195 K N 0.913 121.300 120.400 -0.023 0.000 2.097 195 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 195 K C 2.223 178.905 176.600 0.137 0.000 1.049 195 K CA 1.493 57.816 56.287 0.060 0.000 0.933 195 K CB -0.240 32.306 32.500 0.077 0.000 0.717 195 K HN 0.308 nan 8.250 nan 0.000 0.442 196 A N 1.262 124.206 122.820 0.206 0.000 1.898 196 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 196 A C 2.117 179.799 177.584 0.163 0.000 1.181 196 A CA 1.171 53.389 52.037 0.301 0.000 0.620 196 A CB -0.599 18.717 19.000 0.527 0.000 0.819 196 A HN 0.141 nan 8.150 nan 0.000 0.442 197 L N -0.548 120.734 121.223 0.098 0.000 2.046 197 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 197 L C 2.606 179.470 176.870 -0.009 0.000 1.077 197 L CA 1.722 56.570 54.840 0.013 0.000 0.747 197 L CB -0.679 41.396 42.059 0.026 0.000 0.896 197 L HN 0.472 nan 8.230 nan 0.000 0.432 198 E N -0.344 119.866 120.200 0.016 0.000 2.077 198 E HA -0.263 4.087 4.350 -0.001 0.000 0.193 198 E C 2.052 178.640 176.600 -0.020 0.000 0.989 198 E CA 1.415 57.812 56.400 -0.005 0.000 0.800 198 E CB -0.248 29.461 29.700 0.015 0.000 0.746 198 E HN 0.377 nan 8.360 nan 0.000 0.452 199 F N 1.624 121.487 119.950 -0.144 0.000 2.102 199 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 199 F C 1.990 177.678 175.800 -0.186 0.000 1.105 199 F CA 1.321 59.198 58.000 -0.205 0.000 1.239 199 F CB -0.097 38.648 39.000 -0.425 0.000 0.991 199 F HN -0.094 nan 8.300 nan 0.000 0.474 200 L N 0.139 121.367 121.223 0.007 0.000 1.989 200 L HA -0.252 4.088 4.340 -0.001 0.000 0.211 200 L C 2.544 179.362 176.870 -0.086 0.000 1.071 200 L CA 2.080 56.886 54.840 -0.057 0.000 0.749 200 L CB -0.925 40.996 42.059 -0.230 0.000 0.890 200 L HN 0.258 nan 8.230 nan 0.000 0.431 201 E N 0.622 120.749 120.200 -0.121 0.000 2.038 201 E HA -0.310 4.039 4.350 -0.001 0.000 0.195 201 E C 2.254 178.751 176.600 -0.171 0.000 1.000 201 E CA 1.751 58.072 56.400 -0.131 0.000 0.803 201 E CB 0.000 29.621 29.700 -0.132 0.000 0.750 201 E HN 0.283 nan 8.360 nan 0.000 0.448 202 K N -0.493 119.775 120.400 -0.219 0.000 2.026 202 K HA -0.125 4.194 4.320 -0.001 0.000 0.208 202 K C 2.118 178.501 176.600 -0.362 0.000 1.048 202 K CA 1.974 58.108 56.287 -0.256 0.000 0.929 202 K CB -0.155 32.195 32.500 -0.250 0.000 0.713 202 K HN 0.113 nan 8.250 nan 0.000 0.439 203 T N -0.158 114.044 114.554 -0.586 0.000 2.788 203 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 203 T C 0.854 175.069 174.700 -0.807 0.000 1.044 203 T CA 1.305 62.909 62.100 -0.825 0.000 1.139 203 T CB -0.191 67.890 68.868 -1.312 0.000 0.867 203 T HN 0.277 nan 8.240 nan 0.000 0.454 204 Y N 0.713 120.890 120.300 -0.204 0.000 2.555 204 Y HA 0.385 4.935 4.550 -0.000 0.000 0.259 204 Y C 0.607 176.435 175.900 -0.120 0.000 1.179 204 Y CA -1.035 56.981 58.100 -0.140 0.000 1.230 204 Y CB -0.235 38.147 38.460 -0.130 0.000 1.146 204 Y HN 0.045 nan 8.280 nan 0.000 0.526 205 K N 0.838 121.199 120.400 -0.066 0.000 3.451 205 K HA -0.210 4.110 4.320 -0.001 0.000 0.273 205 K C -0.713 175.859 176.600 -0.045 0.000 0.944 205 K CA 0.669 56.918 56.287 -0.064 0.000 0.734 205 K CB -2.117 30.352 32.500 -0.052 0.000 1.437 205 K HN 0.436 nan 8.250 nan 0.000 0.454 206 I N -3.275 117.258 120.570 -0.062 0.000 3.067 206 I HA 0.635 4.805 4.170 -0.001 0.000 0.312 206 I C -0.547 175.481 176.117 -0.149 0.000 1.073 206 I CA -1.190 60.063 61.300 -0.079 0.000 1.016 206 I CB 1.496 39.461 38.000 -0.059 0.000 1.227 206 I HN -0.092 nan 8.210 nan 0.000 0.456 207 K N 2.361 122.638 120.400 -0.205 0.000 2.244 207 K HA 0.711 5.030 4.320 -0.001 0.000 0.260 207 K C -1.655 174.645 176.600 -0.500 0.000 0.951 207 K CA -0.420 55.645 56.287 -0.371 0.000 0.826 207 K CB 1.019 33.259 32.500 -0.434 0.000 1.108 207 K HN 0.777 nan 8.250 nan 0.000 0.433 208 L N 4.891 125.799 121.223 -0.524 0.000 2.309 208 L HA 0.513 4.853 4.340 -0.001 0.000 0.282 208 L C -0.848 175.660 176.870 -0.603 0.000 1.036 208 L CA -1.050 53.518 54.840 -0.453 0.000 0.806 208 L CB 0.857 42.769 42.059 -0.246 0.000 1.220 208 L HN 0.594 nan 8.230 nan 0.000 0.429 209 Y N 0.873 120.975 120.300 -0.331 0.000 2.545 209 Y HA 0.389 4.938 4.550 -0.001 0.000 0.348 209 Y C -0.239 175.564 175.900 -0.163 0.000 1.002 209 Y CA -0.968 56.959 58.100 -0.289 0.000 1.039 209 Y CB 2.029 40.174 38.460 -0.525 0.000 1.271 209 Y HN 0.491 nan 8.280 nan 0.000 0.467 210 C N 4.514 123.879 119.300 0.108 0.000 2.303 210 C HA 0.527 4.987 4.460 -0.001 0.000 0.326 210 C C 0.797 175.800 174.990 0.022 0.000 1.285 210 C CA -0.488 58.555 59.018 0.042 0.000 1.675 210 C CB -1.001 26.759 27.740 0.034 0.000 2.289 210 C HN 0.973 nan 8.230 nan 0.000 0.512 211 L N 4.026 125.235 121.223 -0.024 0.000 2.607 211 L HA 0.218 4.558 4.340 -0.001 0.000 0.228 211 L C 0.293 177.077 176.870 -0.144 0.000 1.123 211 L CA 0.248 55.031 54.840 -0.094 0.000 0.890 211 L CB 0.026 41.991 42.059 -0.157 0.000 1.103 211 L HN 0.708 nan 8.230 nan 0.000 0.468 212 C N 0.891 120.126 119.300 -0.108 0.000 2.816 212 C HA 0.266 4.726 4.460 -0.001 0.000 0.255 212 C C -0.860 174.086 174.990 -0.073 0.000 1.141 212 C CA -1.180 57.768 59.018 -0.116 0.000 1.554 212 C CB 0.279 27.939 27.740 -0.132 0.000 1.778 212 C HN 0.156 nan 8.230 nan 0.000 0.429 213 P HA -0.119 nan 4.420 nan 0.000 0.229 213 P C 0.625 177.903 177.300 -0.037 0.000 1.150 213 P CA 1.410 64.485 63.100 -0.042 0.000 0.765 213 P CB 0.246 31.921 31.700 -0.041 0.000 0.783 214 N N -0.790 117.883 118.700 -0.045 0.000 2.230 214 N HA 0.036 4.776 4.740 -0.001 0.000 0.202 214 N C 0.450 175.942 175.510 -0.030 0.000 1.119 214 N CA 0.169 53.197 53.050 -0.035 0.000 0.851 214 N CB 0.533 38.997 38.487 -0.039 0.000 0.990 214 N HN 0.092 nan 8.380 nan 0.000 0.497 215 S N 0.212 115.893 115.700 -0.032 0.000 2.617 215 S HA 0.381 4.851 4.470 -0.001 0.000 0.283 215 S C 1.464 176.090 174.600 0.043 0.000 1.189 215 S CA -0.621 57.568 58.200 -0.019 0.000 1.036 215 S CB 1.034 64.195 63.200 -0.065 0.000 1.014 215 S HN 0.068 nan 8.310 nan 0.000 0.522 216 L N 3.129 124.421 121.223 0.115 0.000 2.187 216 L HA -0.102 4.238 4.340 -0.001 0.000 0.213 216 L C 2.243 179.325 176.870 0.354 0.000 1.100 216 L CA 0.712 55.695 54.840 0.238 0.000 0.765 216 L CB -0.542 41.765 42.059 0.414 0.000 0.904 216 L HN 0.655 nan 8.230 nan 0.000 0.437 217 L N 0.354 121.774 121.223 0.329 0.000 2.127 217 L HA -0.186 4.154 4.340 -0.001 0.000 0.211 217 L C 2.618 179.628 176.870 0.233 0.000 1.089 217 L CA 1.817 56.880 54.840 0.370 0.000 0.757 217 L CB -0.558 41.568 42.059 0.112 0.000 0.899 217 L HN 0.176 nan 8.230 nan 0.000 0.434 218 A N -0.816 122.061 122.820 0.095 0.000 2.070 218 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 218 A C 2.007 179.561 177.584 -0.049 0.000 1.159 218 A CA 1.894 53.944 52.037 0.022 0.000 0.656 218 A CB -0.962 18.033 19.000 -0.008 0.000 0.800 218 A HN 0.707 nan 8.150 nan 0.000 0.453 219 N N -1.963 116.646 118.700 -0.151 0.000 2.550 219 N HA 0.011 4.751 4.740 -0.001 0.000 0.186 219 N C 0.498 175.577 175.510 -0.719 0.000 1.110 219 N CA 0.981 53.748 53.050 -0.473 0.000 0.912 219 N CB -0.044 38.028 38.487 -0.692 0.000 0.968 219 N HN 0.568 nan 8.380 nan 0.000 0.448 220 F N -0.505 119.474 119.950 0.048 0.000 2.729 220 F HA 0.350 4.877 4.527 -0.000 0.000 0.304 220 F C 0.025 175.837 175.800 0.020 0.000 1.008 220 F CA -0.411 57.609 58.000 0.034 0.000 1.188 220 F CB 0.464 39.494 39.000 0.050 0.000 0.980 220 F HN -0.192 nan 8.300 nan 0.000 0.627 221 I N 0.752 121.435 120.570 0.188 0.000 2.404 221 I HA 0.169 4.339 4.170 -0.001 0.000 0.293 221 I C 0.249 176.399 176.117 0.055 0.000 0.992 221 I CA -1.336 60.019 61.300 0.092 0.000 1.149 221 I CB 1.237 39.282 38.000 0.074 0.000 1.315 221 I HN -0.006 nan 8.210 nan 0.000 0.446 222 E N 6.018 126.239 120.200 0.035 0.000 2.465 222 E HA 0.090 4.440 4.350 -0.001 0.000 0.260 222 E C -0.728 175.953 176.600 0.134 0.000 0.980 222 E CA -0.321 56.120 56.400 0.069 0.000 0.927 222 E CB 0.550 30.293 29.700 0.072 0.000 0.934 222 E HN 0.474 nan 8.360 nan 0.000 0.459 223 L N 3.198 124.475 121.223 0.089 0.000 2.483 223 L HA 0.092 4.431 4.340 -0.001 0.000 0.276 223 L C 0.709 177.619 176.870 0.067 0.000 1.213 223 L CA -0.223 54.655 54.840 0.062 0.000 0.843 223 L CB 0.364 42.430 42.059 0.011 0.000 1.107 223 L HN 0.656 nan 8.230 nan 0.000 0.487 224 A N 5.181 127.997 122.820 -0.005 0.000 2.445 224 A HA 0.356 4.676 4.320 -0.001 0.000 0.242 224 A C -2.063 175.393 177.584 -0.214 0.000 1.075 224 A CA -1.086 50.812 52.037 -0.232 0.000 0.777 224 A CB -0.471 18.523 19.000 -0.011 0.000 1.013 224 A HN 0.515 nan 8.150 nan 0.000 0.493 225 P HA -0.027 nan 4.420 nan 0.000 0.268 225 P C -0.610 176.625 177.300 -0.109 0.000 1.204 225 P CA -0.314 62.687 63.100 -0.165 0.000 0.768 225 P CB 0.422 32.021 31.700 -0.169 0.000 0.842 226 N N 3.339 121.999 118.700 -0.066 0.000 2.442 226 N HA 0.058 4.798 4.740 -0.001 0.000 0.265 226 N C 0.389 175.878 175.510 -0.035 0.000 1.138 226 N CA 0.040 53.063 53.050 -0.046 0.000 0.956 226 N CB 0.047 38.517 38.487 -0.028 0.000 1.067 226 N HN 0.363 nan 8.380 nan 0.000 0.474 227 L N 2.808 124.011 121.223 -0.032 0.000 2.959 227 L HA 0.198 4.538 4.340 -0.001 0.000 0.259 227 L C 0.624 177.494 176.870 -0.000 0.000 1.185 227 L CA -0.290 54.539 54.840 -0.018 0.000 0.998 227 L CB -0.469 41.575 42.059 -0.024 0.000 1.337 227 L HN 0.573 nan 8.230 nan 0.000 0.555 228 N N 0.634 119.337 118.700 0.005 0.000 2.740 228 N HA -0.189 4.551 4.740 -0.001 0.000 0.248 228 N C -0.264 175.266 175.510 0.034 0.000 1.062 228 N CA 0.641 53.702 53.050 0.019 0.000 0.704 228 N CB -0.933 37.563 38.487 0.016 0.000 0.968 228 N HN 0.292 nan 8.380 nan 0.000 0.547 229 S N 0.099 115.824 115.700 0.041 0.000 2.603 229 S HA 0.357 4.826 4.470 -0.001 0.000 0.268 229 S C 0.279 174.943 174.600 0.107 0.000 1.317 229 S CA -0.479 57.763 58.200 0.069 0.000 1.012 229 S CB 1.212 64.450 63.200 0.064 0.000 0.926 229 S HN 0.595 nan 8.310 nan 0.000 0.539 230 N N 0.007 118.782 118.700 0.125 0.000 2.272 230 N HA 0.642 5.382 4.740 -0.001 0.000 0.305 230 N C -1.771 173.863 175.510 0.206 0.000 1.103 230 N CA -0.644 52.483 53.050 0.127 0.000 0.791 230 N CB 0.996 39.520 38.487 0.061 0.000 1.356 230 N HN 0.459 nan 8.380 nan 0.000 0.486 231 F N 3.216 123.135 119.950 -0.051 0.000 2.588 231 F HA 0.521 5.048 4.527 -0.001 0.000 0.314 231 F C -1.573 174.093 175.800 -0.224 0.000 1.134 231 F CA -0.950 56.974 58.000 -0.126 0.000 0.961 231 F CB 1.047 39.934 39.000 -0.190 0.000 1.239 231 F HN 0.281 nan 8.300 nan 0.000 0.448 232 I N 7.069 127.100 120.570 -0.898 0.000 2.312 232 I HA 0.269 4.439 4.170 -0.001 0.000 0.291 232 I C 0.077 175.681 176.117 -0.855 0.000 1.031 232 I CA -0.395 60.507 61.300 -0.663 0.000 1.293 232 I CB 0.952 38.680 38.000 -0.453 0.000 1.403 232 I HN 0.496 nan 8.210 nan 0.000 0.484 233 I N 6.854 127.165 120.570 -0.431 0.000 2.294 233 I HA 0.129 4.299 4.170 -0.001 0.000 0.295 233 I C 0.619 176.643 176.117 -0.155 0.000 1.098 233 I CA -0.403 60.771 61.300 -0.210 0.000 1.277 233 I CB 0.092 38.046 38.000 -0.076 0.000 1.434 233 I HN 0.496 nan 8.210 nan 0.000 0.498 234 Q N 5.773 125.510 119.800 -0.105 0.000 2.364 234 Q HA 0.103 4.442 4.340 -0.001 0.000 0.267 234 Q C 0.205 176.221 176.000 0.028 0.000 0.999 234 Q CA -0.190 55.606 55.803 -0.013 0.000 0.886 234 Q CB 0.922 29.679 28.738 0.032 0.000 1.243 234 Q HN 0.596 nan 8.270 nan 0.000 0.415 235 E N 1.784 121.976 120.200 -0.013 0.000 2.345 235 E HA 0.318 4.667 4.350 -0.001 0.000 0.259 235 E C -0.859 175.678 176.600 -0.105 0.000 1.117 235 E CA -0.599 55.753 56.400 -0.080 0.000 0.913 235 E CB 0.883 30.555 29.700 -0.047 0.000 1.057 235 E HN 0.262 nan 8.360 nan 0.000 0.432 236 K N 1.474 121.743 120.400 -0.219 0.000 2.397 236 K HA 0.391 4.711 4.320 -0.001 0.000 0.253 236 K C -1.136 175.493 176.600 0.049 0.000 0.932 236 K CA -0.887 55.243 56.287 -0.262 0.000 0.795 236 K CB 1.535 33.516 32.500 -0.866 0.000 1.159 236 K HN 0.456 nan 8.250 nan 0.000 0.424 237 N N 2.616 121.404 118.700 0.147 0.000 2.258 237 N HA 0.131 4.871 4.740 -0.001 0.000 0.299 237 N C -0.631 174.977 175.510 0.162 0.000 1.047 237 N CA -0.660 52.486 53.050 0.159 0.000 0.814 237 N CB 1.538 40.067 38.487 0.071 0.000 1.413 237 N HN 0.652 nan 8.380 nan 0.000 0.478 238 N N 1.401 120.144 118.700 0.071 0.000 2.686 238 N HA -0.238 4.502 4.740 -0.001 0.000 0.261 238 N C -1.172 174.349 175.510 0.017 0.000 1.001 238 N CA 0.710 53.744 53.050 -0.026 0.000 0.764 238 N CB -0.977 37.506 38.487 -0.007 0.000 0.898 238 N HN 0.576 nan 8.380 nan 0.000 0.544 239 Y N -1.884 118.404 120.300 -0.021 0.000 2.519 239 Y HA 0.629 5.179 4.550 -0.001 0.000 0.324 239 Y C 0.684 176.592 175.900 0.013 0.000 1.214 239 Y CA -1.015 57.086 58.100 0.002 0.000 1.260 239 Y CB 0.170 38.622 38.460 -0.013 0.000 1.311 239 Y HN -0.021 nan 8.280 nan 0.000 0.505 240 T N 2.620 117.306 114.554 0.220 0.000 2.769 240 T HA 0.164 4.514 4.350 -0.001 0.000 0.293 240 T C 0.328 175.186 174.700 0.264 0.000 0.931 240 T CA -0.446 61.735 62.100 0.136 0.000 1.139 240 T CB -0.198 68.737 68.868 0.113 0.000 0.881 240 T HN 0.784 nan 8.240 nan 0.000 0.532 241 K N 1.438 121.807 120.400 -0.050 0.000 2.564 241 K HA 0.412 4.731 4.320 -0.001 0.000 0.205 241 K C -0.518 175.641 176.600 -0.734 0.000 1.053 241 K CA -0.597 55.516 56.287 -0.289 0.000 1.072 241 K CB 0.668 32.901 32.500 -0.446 0.000 0.822 241 K HN 0.343 nan 8.250 nan 0.000 0.497 242 D N 0.668 120.952 120.400 -0.193 0.000 2.654 242 D HA 0.263 4.902 4.640 -0.001 0.000 0.231 242 D C -1.257 175.248 176.300 0.342 0.000 1.239 242 D CA -0.711 53.265 54.000 -0.040 0.000 0.790 242 D CB 1.997 42.740 40.800 -0.096 0.000 1.480 242 D HN 0.185 nan 8.370 nan 0.000 0.442 243 I N 2.028 122.844 120.570 0.410 0.000 2.696 243 I HA 0.235 4.404 4.170 -0.001 0.000 0.284 243 I C -0.344 175.832 176.117 0.099 0.000 1.129 243 I CA -0.320 61.147 61.300 0.279 0.000 1.410 243 I CB 0.370 38.504 38.000 0.223 0.000 1.399 243 I HN 0.319 nan 8.210 nan 0.000 0.579 244 L N 7.146 128.366 121.223 -0.005 0.000 2.357 244 L HA 0.400 4.740 4.340 -0.001 0.000 0.273 244 L C -0.521 176.424 176.870 0.125 0.000 1.080 244 L CA -0.855 53.970 54.840 -0.025 0.000 0.803 244 L CB 1.404 43.275 42.059 -0.313 0.000 1.174 244 L HN 0.435 nan 8.230 nan 0.000 0.443 245 I N 2.763 123.429 120.570 0.161 0.000 2.355 245 I HA 0.363 4.533 4.170 -0.001 0.000 0.288 245 I C -2.016 174.161 176.117 0.101 0.000 0.999 245 I CA -2.306 59.096 61.300 0.168 0.000 1.163 245 I CB 0.966 39.072 38.000 0.176 0.000 1.316 245 I HN 0.253 nan 8.210 nan 0.000 0.454 246 P HA 0.077 nan 4.420 nan 0.000 0.271 246 P C 0.032 177.310 177.300 -0.037 0.000 1.244 246 P CA -0.135 62.586 63.100 -0.633 0.000 0.793 246 P CB 0.462 31.528 31.700 -1.057 0.000 0.984 247 S N -0.499 115.172 115.700 -0.049 0.000 2.593 247 S HA 0.059 4.529 4.470 -0.001 0.000 0.269 247 S C 1.426 176.172 174.600 0.244 0.000 1.334 247 S CA 0.240 58.506 58.200 0.109 0.000 1.015 247 S CB 0.234 63.477 63.200 0.073 0.000 0.912 247 S HN 0.501 nan 8.310 nan 0.000 0.541 248 S N 0.365 116.192 115.700 0.211 0.000 2.400 248 S HA -0.218 4.252 4.470 -0.001 0.000 0.232 248 S C 1.596 176.318 174.600 0.205 0.000 1.025 248 S CA 1.234 59.565 58.200 0.219 0.000 0.993 248 S CB -0.807 62.457 63.200 0.107 0.000 0.808 248 S HN 0.871 nan 8.310 nan 0.000 0.478 249 E N 1.573 121.861 120.200 0.146 0.000 2.110 249 E HA -0.069 4.281 4.350 -0.001 0.000 0.193 249 E C 2.201 178.885 176.600 0.140 0.000 0.988 249 E CA 0.929 57.400 56.400 0.119 0.000 0.804 249 E CB -0.440 29.311 29.700 0.087 0.000 0.745 249 E HN 0.682 nan 8.360 nan 0.000 0.458 250 A N 0.099 123.007 122.820 0.147 0.000 1.877 250 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 250 A C 1.896 179.611 177.584 0.219 0.000 1.186 250 A CA 1.372 53.511 52.037 0.170 0.000 0.620 250 A CB -0.950 18.085 19.000 0.058 0.000 0.822 250 A HN 0.389 nan 8.150 nan 0.000 0.443 251 Y N 0.247 120.672 120.300 0.208 0.000 2.165 251 Y HA -0.125 4.424 4.550 -0.001 0.000 0.286 251 Y C 2.786 178.697 175.900 0.018 0.000 1.155 251 Y CA 1.205 59.355 58.100 0.083 0.000 1.164 251 Y CB -0.841 37.681 38.460 0.103 0.000 0.978 251 Y HN 0.338 nan 8.280 nan 0.000 0.513 252 G N -0.373 108.551 108.800 0.206 0.000 2.450 252 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.220 252 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.220 252 G C 1.634 176.585 174.900 0.084 0.000 1.130 252 G CA 0.990 46.160 45.100 0.117 0.000 0.760 252 G HN 0.341 nan 8.290 nan 0.000 0.557 253 K N -1.056 119.408 120.400 0.107 0.000 2.228 253 K HA 0.133 4.453 4.320 -0.001 0.000 0.202 253 K C 1.609 178.279 176.600 0.117 0.000 1.051 253 K CA 0.425 56.785 56.287 0.121 0.000 0.960 253 K CB -0.013 32.585 32.500 0.163 0.000 0.743 253 K HN 0.376 nan 8.250 nan 0.000 0.458 254 F N 1.143 120.978 119.950 -0.192 0.000 2.695 254 F HA -0.006 4.520 4.527 -0.001 0.000 0.303 254 F C 1.918 177.527 175.800 -0.319 0.000 1.091 254 F CA -0.124 57.634 58.000 -0.403 0.000 1.300 254 F CB 0.270 38.715 39.000 -0.925 0.000 1.071 254 F HN -0.048 nan 8.300 nan 0.000 0.578 255 S N 1.023 116.661 115.700 -0.103 0.000 2.380 255 S HA -0.358 4.112 4.470 -0.001 0.000 0.229 255 S C 2.093 176.602 174.600 -0.153 0.000 1.043 255 S CA 1.830 59.986 58.200 -0.073 0.000 1.038 255 S CB -0.861 62.331 63.200 -0.013 0.000 0.872 255 S HN 0.670 nan 8.310 nan 0.000 0.456 256 K N 1.344 121.621 120.400 -0.206 0.000 2.362 256 K HA 0.002 4.321 4.320 -0.001 0.000 0.200 256 K C 0.678 177.110 176.600 -0.280 0.000 1.046 256 K CA 1.282 57.450 56.287 -0.198 0.000 0.952 256 K CB -0.440 31.963 32.500 -0.162 0.000 0.753 256 K HN 0.323 nan 8.250 nan 0.000 0.466 257 N N 0.570 118.961 118.700 -0.515 0.000 2.230 257 N HA 0.245 4.985 4.740 -0.001 0.000 0.202 257 N C 0.103 175.454 175.510 -0.264 0.000 1.119 257 N CA 0.161 52.896 53.050 -0.525 0.000 0.851 257 N CB 0.453 38.225 38.487 -1.192 0.000 0.990 257 N HN 0.243 nan 8.380 nan 0.000 0.497 258 I N 0.000 120.469 120.570 -0.169 0.000 2.984 258 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 258 I CA 0.000 61.281 61.300 -0.033 0.000 1.566 258 I CB 0.000 38.045 38.000 0.074 0.000 1.214 258 I HN 0.000 nan 8.210 nan 0.000 0.494