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 1gky_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRPIVISGPS GTGKSTLLKK LFAEYPDSFG FSVSSTTRTP RAGEVNGKDY DATA SEQUENCE NFVSVDEFKS MIKNNEFIEW AQFSGNYYGS TVASVKQVSK SGKTCILDID DATA SEQUENCE MQGVKSVKAI PELNARFLFI APPSVEDLKK RLEGRGTETE ESINKRLSAA DATA SEQUENCE QAELAYAETG AHDKVIVNDD LDKAYKELKD FIFAEK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 R N 2.577 123.066 120.500 -0.018 0.000 2.234 2 R HA 0.331 4.671 4.340 -0.000 0.000 0.324 2 R C -2.854 173.431 176.300 -0.025 0.000 1.054 2 R CA -1.631 54.455 56.100 -0.023 0.000 0.912 2 R CB 0.181 30.462 30.300 -0.033 0.000 1.030 2 R HN 0.136 nan 8.270 nan 0.000 0.455 3 P HA 0.032 nan 4.420 nan 0.000 0.267 3 P C -0.379 176.878 177.300 -0.071 0.000 1.200 3 P CA 0.248 63.332 63.100 -0.028 0.000 0.772 3 P CB 0.540 32.218 31.700 -0.036 0.000 0.855 4 I N 1.768 122.311 120.570 -0.045 0.000 2.362 4 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 4 I C -0.339 175.732 176.117 -0.076 0.000 0.994 4 I CA -1.004 60.263 61.300 -0.055 0.000 1.158 4 I CB 1.783 39.792 38.000 0.015 0.000 1.315 4 I HN -0.034 nan 8.210 nan 0.000 0.451 5 V N 7.629 127.431 119.914 -0.186 0.000 2.383 5 V HA 0.381 4.501 4.120 -0.000 0.000 0.275 5 V C 0.224 176.331 176.094 0.022 0.000 1.036 5 V CA -0.267 61.976 62.300 -0.095 0.000 0.889 5 V CB 1.287 32.988 31.823 -0.203 0.000 0.985 5 V HN 0.475 nan 8.190 nan 0.000 0.459 6 I N 5.191 125.801 120.570 0.065 0.000 2.377 6 I HA 0.579 4.749 4.170 -0.000 0.000 0.293 6 I C 0.285 176.463 176.117 0.101 0.000 0.987 6 I CA 0.093 61.431 61.300 0.064 0.000 1.185 6 I CB 1.970 39.994 38.000 0.041 0.000 1.341 6 I HN 0.763 nan 8.210 nan 0.000 0.455 7 S N 3.733 119.505 115.700 0.120 0.000 2.697 7 S HA 1.019 5.489 4.470 -0.000 0.000 0.289 7 S C -0.479 174.183 174.600 0.103 0.000 1.149 7 S CA -0.712 57.580 58.200 0.153 0.000 0.850 7 S CB 2.470 65.828 63.200 0.262 0.000 1.151 7 S HN 1.103 nan 8.310 nan 0.000 0.491 8 G N 0.341 109.201 108.800 0.100 0.000 2.352 8 G HA2 0.428 4.388 3.960 -0.000 0.000 0.305 8 G HA3 0.428 4.388 3.960 -0.000 0.000 0.305 8 G C -3.624 171.266 174.900 -0.017 0.000 1.537 8 G CA -0.762 44.300 45.100 -0.064 0.000 0.959 8 G HN 0.655 nan 8.290 nan 0.000 0.668 9 P HA 0.292 nan 4.420 nan 0.000 0.269 9 P C 0.340 177.618 177.300 -0.037 0.000 1.209 9 P CA 0.137 63.232 63.100 -0.008 0.000 0.776 9 P CB 0.927 32.637 31.700 0.017 0.000 0.876 10 S N 0.777 116.458 115.700 -0.031 0.000 2.572 10 S HA 0.424 4.893 4.470 -0.000 0.000 0.279 10 S C 1.490 176.083 174.600 -0.012 0.000 1.341 10 S CA 0.778 58.965 58.200 -0.021 0.000 1.043 10 S CB 0.258 63.452 63.200 -0.011 0.000 0.887 10 S HN 0.919 nan 8.310 nan 0.000 0.516 11 G N 1.101 109.894 108.800 -0.011 0.000 2.218 11 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 11 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 11 G C 0.739 175.623 174.900 -0.026 0.000 0.994 11 G CA 0.318 45.412 45.100 -0.010 0.000 0.637 11 G HN 0.898 nan 8.290 nan 0.000 0.505 12 T N -0.951 113.576 114.554 -0.044 0.000 3.129 12 T HA 0.424 4.774 4.350 -0.000 0.000 0.251 12 T C 2.270 176.937 174.700 -0.055 0.000 1.117 12 T CA 1.512 63.573 62.100 -0.065 0.000 1.034 12 T CB 0.265 69.063 68.868 -0.117 0.000 0.968 12 T HN 2.191 nan 8.240 nan 0.000 0.526 13 G N 2.031 110.807 108.800 -0.039 0.000 2.136 13 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.242 13 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.242 13 G C 0.647 175.525 174.900 -0.036 0.000 0.989 13 G CA 0.599 45.679 45.100 -0.033 0.000 0.682 13 G HN 0.665 nan 8.290 nan 0.000 0.522 14 K N 0.947 121.321 120.400 -0.043 0.000 2.097 14 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 14 K C 2.759 179.345 176.600 -0.023 0.000 1.049 14 K CA 2.210 58.472 56.287 -0.041 0.000 0.933 14 K CB -0.263 32.206 32.500 -0.053 0.000 0.717 14 K HN 0.692 nan 8.250 nan 0.000 0.442 15 S N -0.660 115.025 115.700 -0.023 0.000 2.406 15 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 15 S C 1.838 176.415 174.600 -0.037 0.000 1.020 15 S CA 1.384 59.565 58.200 -0.033 0.000 0.965 15 S CB -0.443 62.740 63.200 -0.028 0.000 0.798 15 S HN 0.309 nan 8.310 nan 0.000 0.488 16 T N 3.116 117.650 114.554 -0.035 0.000 2.821 16 T HA 0.160 4.510 4.350 -0.000 0.000 0.267 16 T C 1.713 176.380 174.700 -0.055 0.000 1.046 16 T CA 1.171 63.243 62.100 -0.047 0.000 1.139 16 T CB -0.509 68.330 68.868 -0.049 0.000 0.871 16 T HN 0.285 nan 8.240 nan 0.000 0.454 17 L N 0.444 121.651 121.223 -0.026 0.000 2.012 17 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 17 L C 2.364 179.258 176.870 0.040 0.000 1.073 17 L CA 0.859 55.709 54.840 0.017 0.000 0.748 17 L CB -0.521 41.571 42.059 0.055 0.000 0.891 17 L HN 0.229 nan 8.230 nan 0.000 0.431 18 L N -0.394 120.852 121.223 0.038 0.000 2.156 18 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 18 L C 2.467 179.436 176.870 0.165 0.000 1.095 18 L CA 1.509 56.410 54.840 0.102 0.000 0.770 18 L CB -1.090 41.030 42.059 0.102 0.000 0.914 18 L HN 0.149 nan 8.230 nan 0.000 0.439 19 K N 0.360 120.788 120.400 0.047 0.000 2.032 19 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 19 K C 2.084 178.704 176.600 0.033 0.000 1.048 19 K CA 1.474 57.781 56.287 0.032 0.000 0.927 19 K CB 0.006 32.485 32.500 -0.035 0.000 0.712 19 K HN 0.173 nan 8.250 nan 0.000 0.441 20 K N 0.144 120.499 120.400 -0.075 0.000 2.057 20 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 20 K C 2.058 178.635 176.600 -0.038 0.000 1.049 20 K CA 1.227 57.391 56.287 -0.205 0.000 0.931 20 K CB -0.244 31.879 32.500 -0.629 0.000 0.714 20 K HN 0.144 nan 8.250 nan 0.000 0.440 21 L N 0.142 121.434 121.223 0.115 0.000 1.970 21 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 21 L C 2.171 179.089 176.870 0.080 0.000 1.071 21 L CA 1.765 56.715 54.840 0.184 0.000 0.751 21 L CB -0.282 41.695 42.059 -0.137 0.000 0.889 21 L HN 0.136 nan 8.230 nan 0.000 0.432 22 F N -0.217 119.815 119.950 0.136 0.000 2.333 22 F HA -0.146 4.381 4.527 0.000 0.000 0.300 22 F C 2.451 178.325 175.800 0.123 0.000 1.083 22 F CA 0.987 59.081 58.000 0.157 0.000 1.395 22 F CB -0.607 38.421 39.000 0.047 0.000 1.056 22 F HN 0.138 nan 8.300 nan 0.000 0.529 23 A N -0.468 122.464 122.820 0.188 0.000 1.872 23 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 23 A C 2.173 179.778 177.584 0.036 0.000 1.187 23 A CA 1.581 53.671 52.037 0.089 0.000 0.614 23 A CB -0.655 18.355 19.000 0.018 0.000 0.826 23 A HN 0.381 nan 8.150 nan 0.000 0.442 24 E N -1.878 118.322 120.200 0.000 0.000 2.158 24 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 24 E C -0.443 175.938 176.600 -0.365 0.000 0.982 24 E CA 0.582 56.853 56.400 -0.214 0.000 0.823 24 E CB 0.038 29.593 29.700 -0.241 0.000 0.766 24 E HN 0.678 nan 8.360 nan 0.000 0.468 25 Y N -0.013 120.412 120.300 0.209 0.000 2.562 25 Y HA 0.258 4.808 4.550 -0.000 0.000 0.363 25 Y C -1.945 174.067 175.900 0.187 0.000 0.991 25 Y CA -1.997 56.229 58.100 0.210 0.000 1.121 25 Y CB 1.270 39.956 38.460 0.376 0.000 1.159 25 Y HN 0.116 nan 8.280 nan 0.000 0.651 26 P HA -0.121 nan 4.420 nan 0.000 0.221 26 P C 0.321 177.741 177.300 0.199 0.000 1.150 26 P CA 1.507 64.755 63.100 0.247 0.000 0.800 26 P CB 0.622 32.422 31.700 0.167 0.000 0.787 27 D N -1.038 119.441 120.400 0.132 0.000 2.349 27 D HA 0.079 4.719 4.640 -0.000 0.000 0.214 27 D C 1.359 177.658 176.300 -0.003 0.000 1.063 27 D CA 0.385 54.429 54.000 0.073 0.000 0.847 27 D CB 0.351 41.181 40.800 0.050 0.000 0.933 27 D HN 0.165 nan 8.370 nan 0.000 0.513 28 S N -0.311 115.336 115.700 -0.088 0.000 2.497 28 S HA 0.158 4.628 4.470 -0.000 0.000 0.218 28 S C 0.275 174.463 174.600 -0.686 0.000 1.023 28 S CA -0.007 57.920 58.200 -0.456 0.000 0.913 28 S CB 0.623 63.383 63.200 -0.732 0.000 0.800 28 S HN 0.048 nan 8.310 nan 0.000 0.505 29 F N 0.586 120.584 119.950 0.079 0.000 2.576 29 F HA 0.702 5.229 4.527 -0.000 0.000 0.313 29 F C 0.442 176.461 175.800 0.364 0.000 1.078 29 F CA -1.120 56.934 58.000 0.090 0.000 0.921 29 F CB 1.493 40.364 39.000 -0.215 0.000 1.232 29 F HN -0.043 nan 8.300 nan 0.000 0.459 30 G N 1.095 110.234 108.800 0.565 0.000 2.513 30 G HA2 0.543 4.503 3.960 -0.000 0.000 0.317 30 G HA3 0.543 4.503 3.960 -0.000 0.000 0.317 30 G C -2.181 173.023 174.900 0.507 0.000 1.277 30 G CA -0.589 44.796 45.100 0.474 0.000 0.955 30 G HN 0.438 nan 8.290 nan 0.000 0.484 31 F N 2.562 122.580 119.950 0.113 0.000 2.394 31 F HA 0.586 5.113 4.527 -0.000 0.000 0.340 31 F C 0.789 176.587 175.800 -0.003 0.000 1.105 31 F CA -0.989 57.011 58.000 0.000 0.000 1.124 31 F CB 1.977 40.769 39.000 -0.346 0.000 1.145 31 F HN 0.369 nan 8.300 nan 0.000 0.505 32 S N 5.796 121.230 115.700 -0.444 0.000 2.465 32 S HA 0.280 4.750 4.470 -0.000 0.000 0.280 32 S C -0.618 173.554 174.600 -0.714 0.000 1.232 32 S CA -0.581 57.367 58.200 -0.419 0.000 1.066 32 S CB -0.080 62.942 63.200 -0.297 0.000 0.929 32 S HN 0.795 nan 8.310 nan 0.000 0.494 33 V N 5.934 125.629 119.914 -0.365 0.000 2.348 33 V HA 0.538 4.658 4.120 -0.000 0.000 0.270 33 V C 0.197 176.201 176.094 -0.151 0.000 1.037 33 V CA -0.407 61.711 62.300 -0.302 0.000 0.872 33 V CB 0.754 32.515 31.823 -0.102 0.000 1.002 33 V HN 0.906 nan 8.190 nan 0.000 0.464 34 S N 4.743 120.366 115.700 -0.129 0.000 2.585 34 S HA 0.365 4.835 4.470 -0.000 0.000 0.273 34 S C 0.410 175.148 174.600 0.230 0.000 1.339 34 S CA -0.377 57.898 58.200 0.125 0.000 1.028 34 S CB 1.004 64.369 63.200 0.275 0.000 0.906 34 S HN 0.962 nan 8.310 nan 0.000 0.528 35 S N 1.230 117.095 115.700 0.274 0.000 2.585 35 S HA 0.651 5.121 4.470 -0.000 0.000 0.277 35 S C 0.168 174.945 174.600 0.294 0.000 1.241 35 S CA -0.586 57.760 58.200 0.243 0.000 1.041 35 S CB 1.440 64.784 63.200 0.239 0.000 0.987 35 S HN 0.741 nan 8.310 nan 0.000 0.512 36 T N -0.175 114.422 114.554 0.072 0.000 2.889 36 T HA 0.443 4.793 4.350 -0.000 0.000 0.315 36 T C 0.612 175.245 174.700 -0.111 0.000 1.291 36 T CA -0.364 61.600 62.100 -0.226 0.000 1.028 36 T CB 1.291 69.662 68.868 -0.828 0.000 1.235 36 T HN 0.623 nan 8.240 nan 0.000 0.491 37 T N 0.370 114.804 114.554 -0.201 0.000 3.086 37 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 37 T C 0.863 175.528 174.700 -0.058 0.000 1.074 37 T CA -0.327 61.733 62.100 -0.066 0.000 0.988 37 T CB -0.265 68.561 68.868 -0.070 0.000 0.988 37 T HN 0.790 nan 8.240 nan 0.000 0.530 38 R N 1.393 121.801 120.500 -0.153 0.000 2.726 38 R HA 0.422 4.762 4.340 -0.000 0.000 0.272 38 R C -0.677 175.665 176.300 0.070 0.000 1.097 38 R CA -0.478 55.596 56.100 -0.043 0.000 1.198 38 R CB -0.554 29.718 30.300 -0.047 0.000 1.114 38 R HN -0.061 nan 8.270 nan 0.000 0.550 39 T N 2.689 117.256 114.554 0.023 0.000 2.884 39 T HA 0.204 4.554 4.350 -0.000 0.000 0.298 39 T C -2.144 172.491 174.700 -0.108 0.000 0.998 39 T CA -1.038 61.032 62.100 -0.050 0.000 1.124 39 T CB 0.778 69.622 68.868 -0.040 0.000 0.931 39 T HN 0.520 nan 8.240 nan 0.000 0.531 40 P HA 0.252 nan 4.420 nan 0.000 0.268 40 P C -0.046 177.153 177.300 -0.169 0.000 1.208 40 P CA -0.271 62.472 63.100 -0.594 0.000 0.777 40 P CB 0.623 31.766 31.700 -0.929 0.000 0.875 41 R N 0.760 121.245 120.500 -0.026 0.000 2.828 41 R HA 0.692 5.032 4.340 -0.000 0.000 0.264 41 R C -0.309 176.001 176.300 0.017 0.000 1.022 41 R CA -1.045 55.070 56.100 0.025 0.000 1.021 41 R CB 1.322 31.679 30.300 0.095 0.000 1.163 41 R HN 0.492 nan 8.270 nan 0.000 0.494 42 A N 0.764 123.594 122.820 0.016 0.000 2.522 42 A HA 0.394 4.714 4.320 -0.000 0.000 0.256 42 A C 1.099 178.705 177.584 0.035 0.000 1.086 42 A CA 1.126 53.172 52.037 0.014 0.000 0.763 42 A CB -0.631 18.376 19.000 0.012 0.000 1.024 42 A HN 0.918 nan 8.150 nan 0.000 0.502 43 G N 1.853 110.674 108.800 0.035 0.000 2.238 43 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 43 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 43 G C 0.034 174.978 174.900 0.075 0.000 0.996 43 G CA 0.204 45.331 45.100 0.046 0.000 0.632 43 G HN 0.796 nan 8.290 nan 0.000 0.503 44 E N 0.505 120.771 120.200 0.111 0.000 2.259 44 E HA 0.492 4.842 4.350 -0.000 0.000 0.281 44 E C -0.343 176.377 176.600 0.200 0.000 1.027 44 E CA -0.446 56.077 56.400 0.204 0.000 0.838 44 E CB 2.342 32.253 29.700 0.353 0.000 1.066 44 E HN 0.098 nan 8.360 nan 0.000 0.401 45 V N 3.741 123.783 119.914 0.213 0.000 2.394 45 V HA 0.070 4.190 4.120 -0.000 0.000 0.282 45 V C 0.156 176.432 176.094 0.303 0.000 1.031 45 V CA -0.850 61.564 62.300 0.191 0.000 0.881 45 V CB 1.362 33.251 31.823 0.111 0.000 0.982 45 V HN 0.620 nan 8.190 nan 0.000 0.451 46 N N 3.761 122.662 118.700 0.336 0.000 2.454 46 N HA 0.340 5.080 4.740 -0.000 0.000 0.260 46 N C 1.156 176.796 175.510 0.216 0.000 1.218 46 N CA 1.662 54.963 53.050 0.417 0.000 0.904 46 N CB 0.962 39.664 38.487 0.358 0.000 1.065 46 N HN 0.990 nan 8.380 nan 0.000 0.462 47 G N 2.654 111.546 108.800 0.152 0.000 2.253 47 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.251 47 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.251 47 G C 0.963 175.906 174.900 0.072 0.000 0.998 47 G CA 0.673 45.825 45.100 0.087 0.000 0.621 47 G HN 0.600 nan 8.290 nan 0.000 0.524 48 K N -0.409 120.045 120.400 0.090 0.000 2.309 48 K HA 0.172 4.492 4.320 -0.000 0.000 0.210 48 K C 1.754 178.397 176.600 0.071 0.000 1.114 48 K CA 0.874 57.201 56.287 0.066 0.000 0.912 48 K CB 0.143 32.669 32.500 0.043 0.000 1.198 48 K HN 0.236 nan 8.250 nan 0.000 0.471 49 D N -0.901 119.543 120.400 0.074 0.000 2.137 49 D HA -0.018 4.622 4.640 -0.000 0.000 0.202 49 D C -0.278 175.835 176.300 -0.313 0.000 0.970 49 D CA 1.261 55.256 54.000 -0.009 0.000 0.837 49 D CB 0.268 41.139 40.800 0.118 0.000 0.981 49 D HN 0.032 nan 8.370 nan 0.000 0.475 50 Y N -1.105 119.130 120.300 -0.107 0.000 2.624 50 Y HA 0.316 4.866 4.550 0.000 0.000 0.334 50 Y C -1.057 174.583 175.900 -0.433 0.000 1.155 50 Y CA -1.206 56.648 58.100 -0.410 0.000 1.046 50 Y CB 1.346 39.197 38.460 -1.015 0.000 1.316 50 Y HN -0.350 nan 8.280 nan 0.000 0.457 51 N N 1.411 120.034 118.700 -0.128 0.000 2.457 51 N HA 0.430 5.170 4.740 -0.000 0.000 0.250 51 N C -1.759 173.694 175.510 -0.095 0.000 0.982 51 N CA -0.417 52.607 53.050 -0.043 0.000 0.941 51 N CB 0.591 39.087 38.487 0.015 0.000 1.120 51 N HN 0.261 nan 8.380 nan 0.000 0.505 52 F N 2.435 122.456 119.950 0.119 0.000 2.421 52 F HA 0.292 4.819 4.527 -0.000 0.000 0.358 52 F C 0.720 176.552 175.800 0.052 0.000 1.115 52 F CA -0.827 57.213 58.000 0.067 0.000 1.160 52 F CB 0.467 39.495 39.000 0.047 0.000 1.123 52 F HN 0.079 nan 8.300 nan 0.000 0.508 53 V N 0.099 120.125 119.914 0.187 0.000 2.960 53 V HA 0.772 4.892 4.120 -0.000 0.000 0.315 53 V C 0.013 176.168 176.094 0.102 0.000 1.087 53 V CA -1.095 61.280 62.300 0.126 0.000 0.982 53 V CB 1.380 33.266 31.823 0.105 0.000 1.039 53 V HN 0.704 nan 8.190 nan 0.000 0.437 54 S N 1.412 117.149 115.700 0.061 0.000 2.608 54 S HA 0.275 4.745 4.470 -0.000 0.000 0.261 54 S C 1.040 175.646 174.600 0.010 0.000 1.314 54 S CA 0.172 58.391 58.200 0.032 0.000 0.992 54 S CB 1.202 64.410 63.200 0.014 0.000 0.935 54 S HN 0.996 nan 8.310 nan 0.000 0.564 55 V N 1.184 121.081 119.914 -0.029 0.000 2.407 55 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 55 V C 2.159 178.193 176.094 -0.101 0.000 1.055 55 V CA 2.155 64.388 62.300 -0.111 0.000 1.049 55 V CB -0.980 30.810 31.823 -0.054 0.000 0.662 55 V HN 0.825 nan 8.190 nan 0.000 0.455 56 D N -0.311 120.060 120.400 -0.048 0.000 2.117 56 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 56 D C 2.186 178.458 176.300 -0.047 0.000 0.982 56 D CA 1.402 55.376 54.000 -0.044 0.000 0.828 56 D CB -0.093 40.691 40.800 -0.026 0.000 0.967 56 D HN 0.501 nan 8.370 nan 0.000 0.464 57 E N 0.178 120.358 120.200 -0.032 0.000 2.072 57 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 57 E C 1.859 178.424 176.600 -0.058 0.000 0.985 57 E CA 0.687 57.060 56.400 -0.044 0.000 0.801 57 E CB -0.549 29.136 29.700 -0.025 0.000 0.750 57 E HN 0.190 nan 8.360 nan 0.000 0.452 58 F N 1.271 121.114 119.950 -0.178 0.000 2.171 58 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 58 F C 1.875 177.498 175.800 -0.294 0.000 1.090 58 F CA 1.525 59.398 58.000 -0.213 0.000 1.293 58 F CB -0.011 38.746 39.000 -0.405 0.000 1.013 58 F HN -0.021 nan 8.300 nan 0.000 0.486 59 K N -0.908 119.432 120.400 -0.100 0.000 2.147 59 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 59 K C 2.434 178.971 176.600 -0.104 0.000 1.049 59 K CA 1.383 57.598 56.287 -0.119 0.000 0.936 59 K CB -0.462 31.978 32.500 -0.099 0.000 0.722 59 K HN 0.198 nan 8.250 nan 0.000 0.446 60 S N 0.886 116.524 115.700 -0.104 0.000 2.368 60 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 60 S C 1.974 176.479 174.600 -0.158 0.000 1.029 60 S CA 0.937 59.073 58.200 -0.107 0.000 0.988 60 S CB -0.044 63.098 63.200 -0.095 0.000 0.838 60 S HN 0.172 nan 8.310 nan 0.000 0.462 61 M N 0.651 120.112 119.600 -0.232 0.000 2.108 61 M HA -0.081 4.399 4.480 -0.000 0.000 0.261 61 M C 2.037 178.148 176.300 -0.314 0.000 1.066 61 M CA 1.520 56.580 55.300 -0.400 0.000 1.107 61 M CB -0.631 31.567 32.600 -0.671 0.000 1.356 61 M HN 0.364 nan 8.290 nan 0.000 0.406 62 I N 0.390 120.866 120.570 -0.157 0.000 2.099 62 I HA -0.332 3.838 4.170 -0.000 0.000 0.239 62 I C 2.304 178.391 176.117 -0.049 0.000 1.066 62 I CA 1.617 62.844 61.300 -0.121 0.000 1.324 62 I CB -0.516 37.289 38.000 -0.325 0.000 1.037 62 I HN 0.280 nan 8.210 nan 0.000 0.401 63 K N 0.539 120.904 120.400 -0.058 0.000 2.211 63 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 63 K C 1.214 177.794 176.600 -0.033 0.000 1.047 63 K CA 1.050 57.323 56.287 -0.023 0.000 0.935 63 K CB -0.247 32.238 32.500 -0.026 0.000 0.728 63 K HN 0.368 nan 8.250 nan 0.000 0.452 64 N N 1.268 119.921 118.700 -0.078 0.000 2.314 64 N HA 0.019 4.759 4.740 -0.000 0.000 0.200 64 N C -0.832 174.626 175.510 -0.087 0.000 1.135 64 N CA 0.157 53.158 53.050 -0.083 0.000 0.835 64 N CB 0.251 38.671 38.487 -0.111 0.000 0.989 64 N HN 0.168 nan 8.380 nan 0.000 0.478 65 N N 0.954 119.618 118.700 -0.059 0.000 2.725 65 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 65 N C 0.063 175.509 175.510 -0.106 0.000 1.031 65 N CA 0.478 53.515 53.050 -0.023 0.000 0.720 65 N CB -1.002 37.492 38.487 0.012 0.000 0.930 65 N HN 0.457 nan 8.380 nan 0.000 0.543 66 E N -0.889 119.136 120.200 -0.290 0.000 2.478 66 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 66 E C -0.254 176.044 176.600 -0.504 0.000 1.045 66 E CA 0.351 56.488 56.400 -0.440 0.000 0.868 66 E CB 0.257 29.567 29.700 -0.650 0.000 0.885 66 E HN 0.332 nan 8.360 nan 0.000 0.505 67 F N -0.064 119.875 119.950 -0.018 0.000 2.422 67 F HA 0.286 4.813 4.527 -0.000 0.000 0.333 67 F C 1.296 177.157 175.800 0.101 0.000 1.095 67 F CA -0.746 57.287 58.000 0.056 0.000 1.038 67 F CB 0.858 39.964 39.000 0.176 0.000 1.156 67 F HN -0.188 nan 8.300 nan 0.000 0.483 68 I N 0.395 121.147 120.570 0.304 0.000 2.286 68 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 68 I C -0.031 176.236 176.117 0.250 0.000 1.104 68 I CA 1.063 62.491 61.300 0.213 0.000 1.397 68 I CB -0.047 38.045 38.000 0.153 0.000 1.072 68 I HN 0.651 nan 8.210 nan 0.000 0.417 69 E N -0.122 120.267 120.200 0.316 0.000 2.401 69 E HA 0.316 4.666 4.350 -0.000 0.000 0.280 69 E C -1.440 175.306 176.600 0.242 0.000 1.039 69 E CA -0.965 55.565 56.400 0.216 0.000 0.814 69 E CB 0.679 30.445 29.700 0.110 0.000 1.275 69 E HN 0.200 nan 8.360 nan 0.000 0.448 70 W N 0.451 121.735 121.300 -0.027 0.000 3.137 70 W HA 0.903 5.563 4.660 -0.000 0.000 0.324 70 W C -1.696 174.834 176.519 0.017 0.000 1.253 70 W CA -0.780 56.495 57.345 -0.117 0.000 1.183 70 W CB 0.689 29.880 29.460 -0.449 0.000 1.424 70 W HN 1.033 nan 8.180 nan 0.000 0.566 71 A N 1.158 124.123 122.820 0.243 0.000 2.588 71 A HA 0.689 5.009 4.320 -0.000 0.000 0.290 71 A C -1.560 176.145 177.584 0.202 0.000 1.136 71 A CA -0.897 51.157 52.037 0.029 0.000 0.681 71 A CB 2.325 21.317 19.000 -0.013 0.000 1.282 71 A HN 0.609 nan 8.150 nan 0.000 0.421 72 Q N -0.432 119.407 119.800 0.066 0.000 2.342 72 Q HA 0.652 4.992 4.340 -0.000 0.000 0.267 72 Q C -2.078 174.001 176.000 0.132 0.000 1.038 72 Q CA -0.441 55.380 55.803 0.030 0.000 0.832 72 Q CB 2.597 31.235 28.738 -0.167 0.000 1.323 72 Q HN 0.607 nan 8.270 nan 0.000 0.448 73 F N 0.739 120.713 119.950 0.040 0.000 2.585 73 F HA 0.209 4.736 4.527 0.000 0.000 0.319 73 F C -0.447 175.383 175.800 0.050 0.000 1.165 73 F CA -0.509 57.493 58.000 0.002 0.000 0.949 73 F CB 1.420 40.349 39.000 -0.119 0.000 1.218 73 F HN 0.664 nan 8.300 nan 0.000 0.453 74 S N 3.704 119.019 115.700 -0.641 0.000 3.614 74 S HA -0.092 4.378 4.470 -0.000 0.000 0.360 74 S C 1.095 175.558 174.600 -0.229 0.000 1.023 74 S CA 1.229 59.123 58.200 -0.510 0.000 1.114 74 S CB -1.915 60.883 63.200 -0.669 0.000 0.907 74 S HN 2.348 nan 8.310 nan 0.000 0.470 75 G N -0.171 108.520 108.800 -0.182 0.000 2.162 75 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 75 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 75 G C -0.180 174.638 174.900 -0.137 0.000 0.976 75 G CA 0.337 45.346 45.100 -0.152 0.000 0.655 75 G HN 0.649 nan 8.290 nan 0.000 0.533 76 N N -0.801 117.852 118.700 -0.079 0.000 2.362 76 N HA 0.661 5.401 4.740 -0.000 0.000 0.299 76 N C -0.888 174.556 175.510 -0.110 0.000 1.170 76 N CA -0.442 52.572 53.050 -0.060 0.000 0.825 76 N CB 1.090 39.550 38.487 -0.044 0.000 1.299 76 N HN 0.081 nan 8.380 nan 0.000 0.502 77 Y N 0.328 120.370 120.300 -0.429 0.000 2.387 77 Y HA 0.458 5.008 4.550 -0.000 0.000 0.330 77 Y C -0.510 175.018 175.900 -0.619 0.000 1.133 77 Y CA -0.303 57.404 58.100 -0.654 0.000 1.152 77 Y CB 0.930 38.372 38.460 -1.695 0.000 1.215 77 Y HN 0.353 nan 8.280 nan 0.000 0.466 78 Y N -0.142 120.161 120.300 0.005 0.000 2.504 78 Y HA 0.736 5.286 4.550 -0.000 0.000 0.344 78 Y C 0.189 176.312 175.900 0.371 0.000 1.023 78 Y CA -1.460 56.783 58.100 0.237 0.000 1.020 78 Y CB 2.584 41.143 38.460 0.165 0.000 1.282 78 Y HN 0.707 nan 8.280 nan 0.000 0.454 79 G N 0.264 109.362 108.800 0.497 0.000 2.667 79 G HA2 0.501 4.461 3.960 -0.000 0.000 0.294 79 G HA3 0.501 4.461 3.960 -0.000 0.000 0.294 79 G C -1.724 173.394 174.900 0.362 0.000 1.467 79 G CA -1.037 44.204 45.100 0.235 0.000 0.852 79 G HN 0.431 nan 8.290 nan 0.000 0.521 80 S N 0.653 116.556 115.700 0.338 0.000 2.475 80 S HA 0.649 5.119 4.470 -0.000 0.000 0.281 80 S C 0.642 175.439 174.600 0.330 0.000 1.198 80 S CA -0.402 57.953 58.200 0.257 0.000 1.063 80 S CB 1.258 64.549 63.200 0.153 0.000 0.972 80 S HN 1.040 nan 8.310 nan 0.000 0.486 81 T N -0.443 114.210 114.554 0.166 0.000 2.934 81 T HA 0.412 4.762 4.350 -0.000 0.000 0.283 81 T C 1.378 176.077 174.700 -0.001 0.000 1.005 81 T CA -0.913 61.199 62.100 0.020 0.000 1.041 81 T CB 0.908 69.703 68.868 -0.121 0.000 1.042 81 T HN 0.168 nan 8.240 nan 0.000 0.505 82 V N 1.824 121.713 119.914 -0.041 0.000 2.287 82 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 82 V C 3.048 179.120 176.094 -0.036 0.000 1.053 82 V CA 2.457 64.741 62.300 -0.025 0.000 1.027 82 V CB -1.525 30.274 31.823 -0.040 0.000 0.646 82 V HN 1.090 nan 8.190 nan 0.000 0.447 83 A N -0.916 121.865 122.820 -0.065 0.000 1.930 83 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 83 A C 2.547 180.108 177.584 -0.038 0.000 1.175 83 A CA 2.037 54.042 52.037 -0.054 0.000 0.627 83 A CB -0.699 18.258 19.000 -0.073 0.000 0.815 83 A HN 0.483 nan 8.150 nan 0.000 0.443 84 S N -0.541 115.135 115.700 -0.040 0.000 2.368 84 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 84 S C 1.918 176.506 174.600 -0.020 0.000 1.030 84 S CA 1.647 59.828 58.200 -0.032 0.000 0.999 84 S CB -0.468 62.703 63.200 -0.047 0.000 0.844 84 S HN 0.289 nan 8.310 nan 0.000 0.459 85 V N 2.782 122.687 119.914 -0.014 0.000 2.295 85 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 85 V C 2.547 178.644 176.094 0.006 0.000 1.049 85 V CA 2.250 64.549 62.300 -0.002 0.000 1.024 85 V CB -0.823 31.003 31.823 0.006 0.000 0.648 85 V HN 0.643 nan 8.190 nan 0.000 0.447 86 K N 0.372 120.772 120.400 0.000 0.000 2.032 86 K HA -0.303 4.017 4.320 -0.000 0.000 0.209 86 K C 2.292 178.894 176.600 0.004 0.000 1.048 86 K CA 2.250 58.538 56.287 0.001 0.000 0.927 86 K CB -0.439 32.057 32.500 -0.007 0.000 0.712 86 K HN 0.499 nan 8.250 nan 0.000 0.441 87 Q N 0.757 120.558 119.800 0.002 0.000 2.096 87 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 87 Q C 2.041 178.054 176.000 0.022 0.000 0.982 87 Q CA 2.050 57.858 55.803 0.008 0.000 0.850 87 Q CB -0.031 28.710 28.738 0.004 0.000 0.901 87 Q HN 0.345 nan 8.270 nan 0.000 0.422 88 V N 1.354 121.286 119.914 0.030 0.000 2.295 88 V HA -0.264 3.855 4.120 -0.000 0.000 0.246 88 V C 2.663 178.783 176.094 0.044 0.000 1.049 88 V CA 1.949 64.281 62.300 0.053 0.000 1.024 88 V CB -0.883 30.985 31.823 0.076 0.000 0.648 88 V HN 0.552 nan 8.190 nan 0.000 0.447 89 S N 2.148 117.867 115.700 0.032 0.000 2.356 89 S HA -0.292 4.178 4.470 -0.000 0.000 0.223 89 S C 1.967 176.576 174.600 0.015 0.000 1.032 89 S CA 1.754 59.968 58.200 0.023 0.000 1.005 89 S CB -0.618 62.592 63.200 0.017 0.000 0.867 89 S HN 0.811 nan 8.310 nan 0.000 0.449 90 K N 1.238 121.646 120.400 0.013 0.000 2.283 90 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 90 K C 1.984 178.591 176.600 0.012 0.000 1.048 90 K CA 1.425 57.717 56.287 0.009 0.000 0.948 90 K CB -0.549 31.955 32.500 0.007 0.000 0.742 90 K HN 0.306 nan 8.250 nan 0.000 0.458 91 S N 0.528 116.240 115.700 0.019 0.000 2.442 91 S HA 0.005 4.475 4.470 -0.000 0.000 0.236 91 S C 1.363 175.971 174.600 0.014 0.000 1.007 91 S CA 1.010 59.223 58.200 0.021 0.000 0.965 91 S CB -0.301 62.920 63.200 0.036 0.000 0.773 91 S HN 0.761 nan 8.310 nan 0.000 0.504 92 G N 1.113 109.919 108.800 0.010 0.000 2.131 92 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.223 92 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.223 92 G C -0.149 174.742 174.900 -0.014 0.000 0.990 92 G CA -0.080 45.018 45.100 -0.003 0.000 0.671 92 G HN 0.457 nan 8.290 nan 0.000 0.521 93 K N -0.069 120.333 120.400 0.003 0.000 2.211 93 K HA 0.633 4.953 4.320 -0.000 0.000 0.237 93 K C 0.048 176.656 176.600 0.013 0.000 1.002 93 K CA -0.588 55.691 56.287 -0.014 0.000 0.885 93 K CB 1.040 33.565 32.500 0.041 0.000 1.136 93 K HN 0.041 nan 8.250 nan 0.000 0.448 94 T N 0.964 115.523 114.554 0.008 0.000 2.794 94 T HA 0.050 4.400 4.350 -0.000 0.000 0.296 94 T C -0.239 174.596 174.700 0.225 0.000 0.949 94 T CA -0.338 61.831 62.100 0.115 0.000 1.101 94 T CB 0.226 69.205 68.868 0.184 0.000 0.905 94 T HN 0.487 nan 8.240 nan 0.000 0.516 95 C N 6.323 125.711 119.300 0.147 0.000 2.514 95 C HA 0.494 4.954 4.460 -0.000 0.000 0.392 95 C C -0.061 175.018 174.990 0.149 0.000 1.294 95 C CA -0.847 58.261 59.018 0.151 0.000 1.957 95 C CB -1.299 26.486 27.740 0.075 0.000 2.541 95 C HN 0.652 nan 8.230 nan 0.000 0.569 96 I N 6.885 127.586 120.570 0.218 0.000 2.378 96 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 96 I C -0.392 175.803 176.117 0.130 0.000 0.992 96 I CA -0.402 61.024 61.300 0.210 0.000 1.154 96 I CB 1.456 39.694 38.000 0.397 0.000 1.315 96 I HN 0.504 nan 8.210 nan 0.000 0.448 97 L N 5.705 126.962 121.223 0.056 0.000 2.325 97 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 97 L C -0.214 176.689 176.870 0.055 0.000 1.004 97 L CA -0.261 54.567 54.840 -0.021 0.000 0.823 97 L CB 1.376 43.425 42.059 -0.018 0.000 1.236 97 L HN 0.400 nan 8.230 nan 0.000 0.415 98 D N 4.949 125.386 120.400 0.062 0.000 2.454 98 D HA 0.543 5.183 4.640 -0.000 0.000 0.225 98 D C -0.737 175.612 176.300 0.082 0.000 1.081 98 D CA -0.211 53.874 54.000 0.142 0.000 0.864 98 D CB 0.507 41.494 40.800 0.312 0.000 1.040 98 D HN 0.420 nan 8.370 nan 0.000 0.517 99 I N -0.309 120.307 120.570 0.077 0.000 3.174 99 I HA 0.632 4.802 4.170 -0.000 0.000 0.313 99 I C -0.373 175.771 176.117 0.045 0.000 1.155 99 I CA -1.161 60.173 61.300 0.057 0.000 0.977 99 I CB 1.932 39.977 38.000 0.076 0.000 1.248 99 I HN 0.068 nan 8.210 nan 0.000 0.453 100 D N 2.140 122.535 120.400 -0.009 0.000 2.447 100 D HA 0.131 4.771 4.640 -0.000 0.000 0.265 100 D C 0.981 177.309 176.300 0.045 0.000 1.250 100 D CA -0.565 53.425 54.000 -0.016 0.000 1.046 100 D CB 0.824 41.549 40.800 -0.124 0.000 1.095 100 D HN 0.859 nan 8.370 nan 0.000 0.555 101 M N -0.826 118.799 119.600 0.042 0.000 2.108 101 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 101 M C 2.152 178.423 176.300 -0.048 0.000 1.066 101 M CA 1.672 56.996 55.300 0.040 0.000 1.107 101 M CB -0.192 32.407 32.600 -0.003 0.000 1.356 101 M HN 0.598 nan 8.290 nan 0.000 0.406 102 Q N -0.420 119.334 119.800 -0.075 0.000 2.096 102 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 102 Q C 1.839 177.807 176.000 -0.053 0.000 0.982 102 Q CA 1.943 57.687 55.803 -0.097 0.000 0.850 102 Q CB -0.387 28.294 28.738 -0.095 0.000 0.901 102 Q HN 0.700 nan 8.270 nan 0.000 0.422 103 G N -0.201 108.596 108.800 -0.005 0.000 2.418 103 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 103 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 103 G C 1.420 176.384 174.900 0.106 0.000 1.158 103 G CA 0.896 46.024 45.100 0.047 0.000 0.771 103 G HN 0.293 nan 8.290 nan 0.000 0.545 104 V N 0.895 120.898 119.914 0.148 0.000 2.255 104 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 104 V C 2.821 178.981 176.094 0.110 0.000 1.051 104 V CA 2.363 64.812 62.300 0.248 0.000 1.018 104 V CB -0.477 31.524 31.823 0.297 0.000 0.641 104 V HN 0.361 nan 8.190 nan 0.000 0.445 105 K N -0.049 120.354 120.400 0.004 0.000 2.063 105 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 105 K C 2.393 178.977 176.600 -0.026 0.000 1.048 105 K CA 1.843 58.092 56.287 -0.064 0.000 0.928 105 K CB -0.335 32.062 32.500 -0.171 0.000 0.713 105 K HN 0.422 nan 8.250 nan 0.000 0.442 106 S N 0.636 116.334 115.700 -0.004 0.000 2.368 106 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 106 S C 2.075 176.719 174.600 0.073 0.000 1.029 106 S CA 1.053 59.261 58.200 0.014 0.000 0.988 106 S CB -0.092 63.111 63.200 0.005 0.000 0.838 106 S HN 0.042 nan 8.310 nan 0.000 0.462 107 V N 1.729 121.728 119.914 0.141 0.000 2.667 107 V HA -0.072 4.048 4.120 -0.000 0.000 0.252 107 V C 2.220 178.468 176.094 0.256 0.000 1.065 107 V CA 1.295 63.720 62.300 0.209 0.000 1.083 107 V CB -0.495 31.492 31.823 0.273 0.000 0.692 107 V HN 0.376 nan 8.190 nan 0.000 0.468 108 K N 0.526 121.037 120.400 0.185 0.000 2.113 108 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 108 K C 1.930 178.560 176.600 0.050 0.000 1.047 108 K CA 1.588 57.901 56.287 0.043 0.000 0.928 108 K CB -0.300 32.107 32.500 -0.155 0.000 0.716 108 K HN 0.488 nan 8.250 nan 0.000 0.446 109 A N 0.489 123.334 122.820 0.042 0.000 2.259 109 A HA 0.095 4.415 4.320 -0.000 0.000 0.208 109 A C 0.623 178.238 177.584 0.052 0.000 1.201 109 A CA 0.303 52.359 52.037 0.032 0.000 0.824 109 A CB -0.164 18.844 19.000 0.013 0.000 0.838 109 A HN 0.160 nan 8.150 nan 0.000 0.485 110 I N 0.212 120.830 120.570 0.080 0.000 2.503 110 I HA 0.199 4.369 4.170 -0.000 0.000 0.277 110 I C -1.948 174.218 176.117 0.081 0.000 1.078 110 I CA -1.793 59.553 61.300 0.076 0.000 1.184 110 I CB 1.813 39.865 38.000 0.086 0.000 1.353 110 I HN 0.014 nan 8.210 nan 0.000 0.490 111 P HA -0.174 nan 4.420 nan 0.000 0.216 111 P C 1.098 178.433 177.300 0.058 0.000 1.150 111 P CA 1.315 64.453 63.100 0.063 0.000 0.837 111 P CB 0.266 31.993 31.700 0.045 0.000 0.786 112 E N -0.751 119.479 120.200 0.049 0.000 2.147 112 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 112 E C 1.723 178.348 176.600 0.041 0.000 1.005 112 E CA 1.013 57.438 56.400 0.041 0.000 0.810 112 E CB -0.951 28.771 29.700 0.037 0.000 0.736 112 E HN 0.153 nan 8.360 nan 0.000 0.460 113 L N 0.484 121.737 121.223 0.051 0.000 2.156 113 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 113 L C 0.588 177.478 176.870 0.032 0.000 1.095 113 L CA 0.892 55.757 54.840 0.041 0.000 0.770 113 L CB -0.649 41.439 42.059 0.049 0.000 0.914 113 L HN 0.187 nan 8.230 nan 0.000 0.439 114 N N -0.832 117.898 118.700 0.050 0.000 2.740 114 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 114 N C 0.005 175.528 175.510 0.022 0.000 1.062 114 N CA 0.688 53.767 53.050 0.048 0.000 0.704 114 N CB -0.909 37.596 38.487 0.030 0.000 0.968 114 N HN 0.389 nan 8.380 nan 0.000 0.547 115 A N 0.449 123.266 122.820 -0.004 0.000 2.366 115 A HA 0.569 4.889 4.320 -0.000 0.000 0.249 115 A C 0.667 178.123 177.584 -0.214 0.000 1.084 115 A CA -0.063 51.866 52.037 -0.179 0.000 0.794 115 A CB 0.579 19.339 19.000 -0.400 0.000 1.034 115 A HN 0.356 nan 8.150 nan 0.000 0.491 116 R N -0.464 119.876 120.500 -0.267 0.000 2.540 116 R HA 0.553 4.893 4.340 -0.000 0.000 0.287 116 R C -1.774 174.333 176.300 -0.323 0.000 0.980 116 R CA -0.145 55.914 56.100 -0.069 0.000 0.966 116 R CB 1.169 31.524 30.300 0.091 0.000 1.106 116 R HN 0.597 nan 8.270 nan 0.000 0.480 117 F N 2.143 122.208 119.950 0.193 0.000 2.507 117 F HA 0.373 4.900 4.527 -0.000 0.000 0.328 117 F C -0.372 175.450 175.800 0.036 0.000 1.136 117 F CA -0.924 57.168 58.000 0.153 0.000 0.930 117 F CB 1.543 40.648 39.000 0.174 0.000 1.166 117 F HN 0.168 nan 8.300 nan 0.000 0.436 118 L N 5.079 126.344 121.223 0.070 0.000 2.356 118 L HA 0.629 4.969 4.340 -0.000 0.000 0.277 118 L C -1.766 175.052 176.870 -0.086 0.000 0.996 118 L CA -0.592 54.134 54.840 -0.190 0.000 0.822 118 L CB 1.201 43.061 42.059 -0.332 0.000 1.256 118 L HN 0.467 nan 8.230 nan 0.000 0.413 119 F N 6.463 126.172 119.950 -0.402 0.000 2.458 119 F HA 0.659 5.186 4.527 -0.000 0.000 0.336 119 F C -0.935 174.703 175.800 -0.270 0.000 1.114 119 F CA -1.038 56.681 58.000 -0.469 0.000 0.987 119 F CB 1.148 39.616 39.000 -0.887 0.000 1.130 119 F HN 0.224 nan 8.300 nan 0.000 0.458 120 I N 6.129 126.258 120.570 -0.735 0.000 2.330 120 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 120 I C 0.109 175.681 176.117 -0.907 0.000 1.001 120 I CA -0.660 60.288 61.300 -0.587 0.000 1.193 120 I CB 0.564 38.375 38.000 -0.316 0.000 1.345 120 I HN 0.717 nan 8.210 nan 0.000 0.461 121 A N 9.807 132.187 122.820 -0.733 0.000 2.304 121 A HA 0.784 5.104 4.320 -0.000 0.000 0.301 121 A C -2.319 175.110 177.584 -0.257 0.000 1.132 121 A CA -1.396 50.315 52.037 -0.544 0.000 0.819 121 A CB 0.346 19.201 19.000 -0.243 0.000 1.094 121 A HN 0.485 nan 8.150 nan 0.000 0.492 122 P HA 0.122 nan 4.420 nan 0.000 0.269 122 P C -2.163 175.106 177.300 -0.052 0.000 1.215 122 P CA -0.915 62.136 63.100 -0.082 0.000 0.780 122 P CB 0.135 31.807 31.700 -0.047 0.000 0.898 123 P HA -0.120 nan 4.420 nan 0.000 0.216 123 P C 0.359 177.655 177.300 -0.008 0.000 1.150 123 P CA 1.675 64.762 63.100 -0.021 0.000 0.843 123 P CB 0.014 31.705 31.700 -0.016 0.000 0.787 124 S N -4.761 110.937 115.700 -0.004 0.000 2.627 124 S HA 0.202 4.672 4.470 -0.000 0.000 0.268 124 S C 0.458 175.063 174.600 0.010 0.000 1.130 124 S CA -0.749 57.456 58.200 0.008 0.000 0.819 124 S CB 0.605 63.809 63.200 0.007 0.000 1.100 124 S HN -0.239 nan 8.310 nan 0.000 0.465 125 V N 1.046 120.970 119.914 0.018 0.000 2.548 125 V HA -0.040 4.080 4.120 -0.000 0.000 0.249 125 V C 2.718 178.820 176.094 0.014 0.000 1.055 125 V CA 2.465 64.777 62.300 0.020 0.000 1.065 125 V CB -0.981 30.858 31.823 0.027 0.000 0.681 125 V HN 1.008 nan 8.190 nan 0.000 0.462 126 E N 0.761 120.968 120.200 0.012 0.000 2.085 126 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 126 E C 1.808 178.412 176.600 0.007 0.000 0.994 126 E CA 1.769 58.174 56.400 0.009 0.000 0.801 126 E CB -0.274 29.431 29.700 0.008 0.000 0.743 126 E HN 0.581 nan 8.360 nan 0.000 0.453 127 D N -0.165 120.237 120.400 0.004 0.000 2.144 127 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 127 D C 1.958 178.258 176.300 0.000 0.000 0.984 127 D CA 0.885 54.886 54.000 0.001 0.000 0.834 127 D CB -0.224 40.574 40.800 -0.004 0.000 0.955 127 D HN 0.230 nan 8.370 nan 0.000 0.465 128 L N 1.512 122.736 121.223 0.002 0.000 2.046 128 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 128 L C 2.151 179.025 176.870 0.008 0.000 1.077 128 L CA 1.720 56.561 54.840 0.003 0.000 0.747 128 L CB -0.419 41.643 42.059 0.005 0.000 0.896 128 L HN -0.155 nan 8.230 nan 0.000 0.432 129 K N -0.432 119.975 120.400 0.011 0.000 2.026 129 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 129 K C 2.211 178.817 176.600 0.010 0.000 1.048 129 K CA 1.801 58.095 56.287 0.012 0.000 0.929 129 K CB -0.059 32.449 32.500 0.012 0.000 0.713 129 K HN 0.208 nan 8.250 nan 0.000 0.439 130 K N 0.392 120.796 120.400 0.007 0.000 2.032 130 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 130 K C 2.217 178.820 176.600 0.006 0.000 1.048 130 K CA 1.856 58.146 56.287 0.006 0.000 0.927 130 K CB -0.037 32.465 32.500 0.004 0.000 0.712 130 K HN 0.155 nan 8.250 nan 0.000 0.441 131 R N 0.222 120.725 120.500 0.005 0.000 2.075 131 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 131 R C 2.281 178.586 176.300 0.009 0.000 1.126 131 R CA 1.242 57.345 56.100 0.005 0.000 0.963 131 R CB -0.365 29.936 30.300 0.001 0.000 0.858 131 R HN 0.139 nan 8.270 nan 0.000 0.435 132 L N 0.514 121.745 121.223 0.012 0.000 2.093 132 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 132 L C 2.178 179.058 176.870 0.016 0.000 1.085 132 L CA 1.359 56.209 54.840 0.018 0.000 0.755 132 L CB -0.367 41.705 42.059 0.022 0.000 0.904 132 L HN 0.244 nan 8.230 nan 0.000 0.435 133 E N 0.094 120.302 120.200 0.013 0.000 2.106 133 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 133 E C 2.210 178.816 176.600 0.010 0.000 0.984 133 E CA 0.924 57.331 56.400 0.012 0.000 0.806 133 E CB -0.218 29.488 29.700 0.010 0.000 0.750 133 E HN 0.533 nan 8.360 nan 0.000 0.458 134 G N 0.904 109.710 108.800 0.009 0.000 2.471 134 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.219 134 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.219 134 G C 1.521 176.426 174.900 0.009 0.000 1.125 134 G CA 0.200 45.305 45.100 0.008 0.000 0.775 134 G HN 0.093 nan 8.290 nan 0.000 0.548 135 R N -0.457 120.050 120.500 0.012 0.000 2.115 135 R HA 0.146 4.486 4.340 -0.000 0.000 0.226 135 R C 2.145 178.453 176.300 0.014 0.000 1.100 135 R CA 0.725 56.834 56.100 0.014 0.000 0.980 135 R CB -0.124 30.187 30.300 0.019 0.000 0.875 135 R HN 0.391 nan 8.270 nan 0.000 0.445 136 G N -0.117 108.691 108.800 0.014 0.000 2.179 136 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 136 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 136 G C 0.921 175.830 174.900 0.015 0.000 0.977 136 G CA 0.948 46.056 45.100 0.013 0.000 0.641 136 G HN 0.496 nan 8.290 nan 0.000 0.533 137 T N -2.811 111.754 114.554 0.019 0.000 3.044 137 T HA 0.432 4.782 4.350 -0.000 0.000 0.255 137 T C 0.881 175.596 174.700 0.024 0.000 1.073 137 T CA 1.196 63.309 62.100 0.022 0.000 1.125 137 T CB 0.691 69.576 68.868 0.029 0.000 0.908 137 T HN 0.281 nan 8.240 nan 0.000 0.480 138 E N 1.301 121.516 120.200 0.024 0.000 2.280 138 E HA 0.593 4.943 4.350 -0.000 0.000 0.261 138 E C -0.227 176.384 176.600 0.018 0.000 1.088 138 E CA -0.365 56.050 56.400 0.026 0.000 0.915 138 E CB 1.562 31.280 29.700 0.031 0.000 1.141 138 E HN 0.214 nan 8.360 nan 0.000 0.433 139 T N 0.051 114.615 114.554 0.016 0.000 2.952 139 T HA 0.212 4.562 4.350 -0.000 0.000 0.286 139 T C 0.649 175.355 174.700 0.010 0.000 1.024 139 T CA -0.405 61.701 62.100 0.010 0.000 1.029 139 T CB 0.722 69.594 68.868 0.006 0.000 1.094 139 T HN 0.368 nan 8.240 nan 0.000 0.515 140 E N 1.040 121.245 120.200 0.007 0.000 2.147 140 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 140 E C 1.840 178.444 176.600 0.007 0.000 1.005 140 E CA 1.886 58.290 56.400 0.007 0.000 0.810 140 E CB -0.026 29.677 29.700 0.005 0.000 0.736 140 E HN 0.671 nan 8.360 nan 0.000 0.460 141 E N -0.325 119.877 120.200 0.004 0.000 2.072 141 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 141 E C 2.112 178.714 176.600 0.004 0.000 0.982 141 E CA 1.358 57.759 56.400 0.001 0.000 0.803 141 E CB -0.161 29.535 29.700 -0.005 0.000 0.755 141 E HN 0.290 nan 8.360 nan 0.000 0.453 142 S N 0.317 116.022 115.700 0.008 0.000 2.406 142 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 142 S C 2.089 176.708 174.600 0.032 0.000 1.020 142 S CA 0.509 58.720 58.200 0.017 0.000 0.965 142 S CB -0.382 62.833 63.200 0.024 0.000 0.798 142 S HN 0.135 nan 8.310 nan 0.000 0.488 143 I N 2.693 123.280 120.570 0.028 0.000 2.226 143 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 143 I C 2.478 178.612 176.117 0.028 0.000 1.100 143 I CA 1.429 62.747 61.300 0.030 0.000 1.374 143 I CB -0.644 37.369 38.000 0.023 0.000 1.057 143 I HN 0.368 nan 8.210 nan 0.000 0.413 144 N N 0.422 119.134 118.700 0.021 0.000 2.149 144 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 144 N C 1.906 177.430 175.510 0.022 0.000 1.019 144 N CA 0.995 54.056 53.050 0.018 0.000 0.857 144 N CB 0.006 38.500 38.487 0.011 0.000 0.997 144 N HN 0.245 nan 8.380 nan 0.000 0.426 145 K N 1.043 121.457 120.400 0.025 0.000 2.103 145 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 145 K C 1.859 178.491 176.600 0.053 0.000 1.052 145 K CA 0.856 57.162 56.287 0.031 0.000 0.945 145 K CB 0.137 32.651 32.500 0.024 0.000 0.722 145 K HN 0.149 nan 8.250 nan 0.000 0.443 146 R N 0.362 120.899 120.500 0.063 0.000 2.092 146 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 146 R C 2.318 178.650 176.300 0.054 0.000 1.119 146 R CA 0.973 57.117 56.100 0.073 0.000 0.970 146 R CB -0.170 30.173 30.300 0.072 0.000 0.864 146 R HN 0.181 nan 8.270 nan 0.000 0.440 147 L N -0.312 120.936 121.223 0.042 0.000 2.109 147 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 147 L C 2.566 179.458 176.870 0.038 0.000 1.086 147 L CA 0.984 55.846 54.840 0.037 0.000 0.760 147 L CB -0.490 41.587 42.059 0.028 0.000 0.910 147 L HN 0.197 nan 8.230 nan 0.000 0.437 148 S N -0.060 115.661 115.700 0.034 0.000 2.382 148 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 148 S C 2.096 176.717 174.600 0.035 0.000 1.027 148 S CA 1.250 59.467 58.200 0.029 0.000 0.991 148 S CB -0.016 63.197 63.200 0.022 0.000 0.823 148 S HN 0.439 nan 8.310 nan 0.000 0.469 149 A N 0.885 123.732 122.820 0.045 0.000 1.929 149 A HA 0.332 4.652 4.320 -0.000 0.000 0.216 149 A C 2.377 179.998 177.584 0.062 0.000 1.176 149 A CA 1.556 53.623 52.037 0.050 0.000 0.628 149 A CB -1.096 17.944 19.000 0.066 0.000 0.816 149 A HN 0.686 nan 8.150 nan 0.000 0.444 150 A N -0.726 122.135 122.820 0.069 0.000 1.897 150 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 150 A C 2.087 179.731 177.584 0.099 0.000 1.181 150 A CA 1.468 53.562 52.037 0.095 0.000 0.620 150 A CB -0.523 18.522 19.000 0.074 0.000 0.821 150 A HN 0.602 nan 8.150 nan 0.000 0.443 151 Q N -0.574 119.267 119.800 0.067 0.000 2.135 151 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 151 Q C 2.378 178.410 176.000 0.052 0.000 0.981 151 Q CA 1.463 57.300 55.803 0.057 0.000 0.856 151 Q CB -0.375 28.386 28.738 0.038 0.000 0.902 151 Q HN 0.705 nan 8.270 nan 0.000 0.425 152 A N 1.106 123.952 122.820 0.043 0.000 1.898 152 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 152 A C 1.800 179.411 177.584 0.045 0.000 1.181 152 A CA 1.366 53.419 52.037 0.028 0.000 0.620 152 A CB -0.360 18.643 19.000 0.005 0.000 0.819 152 A HN 0.327 nan 8.150 nan 0.000 0.442 153 E N -0.182 120.059 120.200 0.069 0.000 2.110 153 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 153 E C 1.903 178.480 176.600 -0.038 0.000 0.988 153 E CA 1.160 57.597 56.400 0.062 0.000 0.804 153 E CB -0.290 29.520 29.700 0.182 0.000 0.745 153 E HN 0.628 nan 8.360 nan 0.000 0.458 154 L N 0.361 121.627 121.223 0.071 0.000 2.156 154 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 154 L C 2.516 179.391 176.870 0.008 0.000 1.095 154 L CA 0.767 55.651 54.840 0.073 0.000 0.770 154 L CB -0.315 41.824 42.059 0.134 0.000 0.914 154 L HN 0.119 nan 8.230 nan 0.000 0.439 155 A N -0.817 122.017 122.820 0.024 0.000 1.897 155 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 155 A C 2.182 179.778 177.584 0.019 0.000 1.181 155 A CA 1.166 53.214 52.037 0.019 0.000 0.620 155 A CB -0.774 18.243 19.000 0.028 0.000 0.821 155 A HN 0.419 nan 8.150 nan 0.000 0.443 156 Y N 0.877 121.106 120.300 -0.118 0.000 2.224 156 Y HA -0.065 4.485 4.550 0.000 0.000 0.289 156 Y C 2.593 178.372 175.900 -0.202 0.000 1.146 156 Y CA 0.735 58.738 58.100 -0.162 0.000 1.182 156 Y CB -0.642 37.714 38.460 -0.174 0.000 0.983 156 Y HN 0.306 nan 8.280 nan 0.000 0.524 157 A N 0.181 122.823 122.820 -0.297 0.000 1.933 157 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 157 A C 1.996 179.462 177.584 -0.196 0.000 1.175 157 A CA 1.719 53.577 52.037 -0.299 0.000 0.628 157 A CB -0.663 18.135 19.000 -0.337 0.000 0.814 157 A HN 0.602 nan 8.150 nan 0.000 0.444 158 E N -0.221 119.904 120.200 -0.126 0.000 2.515 158 E HA -0.092 4.258 4.350 -0.000 0.000 0.201 158 E C 1.645 178.179 176.600 -0.110 0.000 1.071 158 E CA 1.024 57.373 56.400 -0.085 0.000 0.880 158 E CB -0.293 29.382 29.700 -0.042 0.000 0.828 158 E HN 0.862 nan 8.360 nan 0.000 0.540 159 T N -3.125 111.323 114.554 -0.178 0.000 3.113 159 T HA 0.132 4.482 4.350 -0.000 0.000 0.256 159 T C 1.544 176.121 174.700 -0.205 0.000 1.131 159 T CA 0.455 62.451 62.100 -0.173 0.000 1.074 159 T CB 0.329 69.081 68.868 -0.192 0.000 0.944 159 T HN 0.224 nan 8.240 nan 0.000 0.516 160 G N 0.643 109.304 108.800 -0.232 0.000 2.132 160 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.234 160 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.234 160 G C 1.001 175.716 174.900 -0.308 0.000 0.989 160 G CA 0.095 45.077 45.100 -0.196 0.000 0.676 160 G HN 1.034 nan 8.290 nan 0.000 0.522 161 A N -0.415 122.061 122.820 -0.573 0.000 2.019 161 A HA 0.162 4.482 4.320 -0.000 0.000 0.219 161 A C 1.164 178.309 177.584 -0.732 0.000 1.164 161 A CA 1.377 52.938 52.037 -0.794 0.000 0.644 161 A CB -0.307 17.828 19.000 -1.441 0.000 0.805 161 A HN 0.685 nan 8.150 nan 0.000 0.449 162 H N -0.811 118.097 119.070 -0.270 0.000 2.502 162 H HA 0.190 4.746 4.556 -0.000 0.000 0.338 162 H C -0.092 175.235 175.328 -0.002 0.000 1.155 162 H CA -0.542 55.461 56.048 -0.076 0.000 1.237 162 H CB 1.053 30.788 29.762 -0.044 0.000 1.534 162 H HN 0.257 nan 8.280 nan 0.000 0.523 163 D N 0.480 121.013 120.400 0.222 0.000 2.224 163 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 163 D C 0.511 176.859 176.300 0.080 0.000 0.965 163 D CA 1.337 55.452 54.000 0.192 0.000 0.852 163 D CB 0.628 41.645 40.800 0.361 0.000 0.947 163 D HN 0.273 nan 8.370 nan 0.000 0.494 164 K N -0.083 120.265 120.400 -0.088 0.000 2.557 164 K HA 0.322 4.642 4.320 -0.000 0.000 0.261 164 K C -1.940 174.565 176.600 -0.159 0.000 0.932 164 K CA -0.547 55.622 56.287 -0.197 0.000 0.829 164 K CB 2.072 34.220 32.500 -0.586 0.000 1.358 164 K HN -0.318 nan 8.250 nan 0.000 0.430 165 V N 5.456 125.331 119.914 -0.066 0.000 2.448 165 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 165 V C -0.354 175.698 176.094 -0.070 0.000 1.025 165 V CA -0.671 61.623 62.300 -0.009 0.000 0.859 165 V CB 1.368 33.257 31.823 0.111 0.000 0.988 165 V HN 0.690 nan 8.190 nan 0.000 0.431 166 I N 5.064 125.554 120.570 -0.133 0.000 2.378 166 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 166 I C -0.383 175.651 176.117 -0.138 0.000 0.992 166 I CA -0.823 60.404 61.300 -0.120 0.000 1.154 166 I CB 2.089 40.011 38.000 -0.130 0.000 1.315 166 I HN 0.255 nan 8.210 nan 0.000 0.448 167 V N 5.766 125.629 119.914 -0.085 0.000 2.385 167 V HA 0.136 4.256 4.120 -0.000 0.000 0.269 167 V C 0.366 176.417 176.094 -0.071 0.000 1.043 167 V CA -0.471 61.779 62.300 -0.083 0.000 0.906 167 V CB 1.051 32.848 31.823 -0.042 0.000 0.995 167 V HN 0.610 nan 8.190 nan 0.000 0.467 168 N N 4.467 123.114 118.700 -0.089 0.000 2.868 168 N HA 0.106 4.845 4.740 -0.000 0.000 0.252 168 N C 0.351 175.836 175.510 -0.042 0.000 1.130 168 N CA -0.467 52.546 53.050 -0.061 0.000 1.026 168 N CB 0.491 38.934 38.487 -0.074 0.000 1.335 168 N HN 0.754 nan 8.380 nan 0.000 0.516 169 D N 0.197 120.580 120.400 -0.028 0.000 2.402 169 D HA 0.150 4.790 4.640 -0.000 0.000 0.216 169 D C -0.679 175.616 176.300 -0.008 0.000 1.128 169 D CA -0.226 53.763 54.000 -0.018 0.000 0.833 169 D CB 0.137 40.929 40.800 -0.014 0.000 0.971 169 D HN 0.396 nan 8.370 nan 0.000 0.503 170 D N -0.653 119.744 120.400 -0.004 0.000 2.633 170 D HA 0.031 4.671 4.640 -0.000 0.000 0.198 170 D C 0.343 176.651 176.300 0.014 0.000 1.273 170 D CA -0.622 53.380 54.000 0.005 0.000 0.830 170 D CB 0.874 41.681 40.800 0.010 0.000 1.771 170 D HN -0.138 nan 8.370 nan 0.000 0.547 171 L N 3.424 124.653 121.223 0.012 0.000 2.012 171 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 171 L C 1.271 178.180 176.870 0.065 0.000 1.073 171 L CA 2.127 56.979 54.840 0.021 0.000 0.748 171 L CB -0.325 41.730 42.059 -0.007 0.000 0.891 171 L HN 0.566 nan 8.230 nan 0.000 0.431 172 D N -0.708 119.729 120.400 0.061 0.000 2.183 172 D HA -0.177 4.463 4.640 -0.000 0.000 0.203 172 D C 2.107 178.483 176.300 0.126 0.000 0.969 172 D CA 1.038 55.104 54.000 0.110 0.000 0.842 172 D CB -0.081 40.764 40.800 0.074 0.000 0.957 172 D HN 0.426 nan 8.370 nan 0.000 0.484 173 K N 0.900 121.345 120.400 0.075 0.000 2.025 173 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 173 K C 1.973 178.606 176.600 0.055 0.000 1.049 173 K CA 1.249 57.570 56.287 0.056 0.000 0.933 173 K CB -0.039 32.480 32.500 0.032 0.000 0.714 173 K HN -0.004 nan 8.250 nan 0.000 0.438 174 A N 0.456 123.309 122.820 0.055 0.000 1.933 174 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 174 A C 2.060 179.694 177.584 0.083 0.000 1.175 174 A CA 1.321 53.383 52.037 0.041 0.000 0.628 174 A CB -0.842 18.170 19.000 0.020 0.000 0.814 174 A HN 0.588 nan 8.150 nan 0.000 0.444 175 Y N 0.852 121.152 120.300 0.000 0.000 2.200 175 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 175 Y C 2.119 178.046 175.900 0.046 0.000 1.137 175 Y CA 1.929 60.039 58.100 0.017 0.000 1.163 175 Y CB -0.043 38.431 38.460 0.023 0.000 0.988 175 Y HN 0.148 nan 8.280 nan 0.000 0.518 176 K N 0.653 121.035 120.400 -0.030 0.000 2.057 176 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 176 K C 1.926 178.489 176.600 -0.061 0.000 1.049 176 K CA 1.864 58.109 56.287 -0.071 0.000 0.931 176 K CB -0.484 32.023 32.500 0.012 0.000 0.714 176 K HN 0.553 nan 8.250 nan 0.000 0.440 177 E N 0.853 121.040 120.200 -0.022 0.000 2.077 177 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 177 E C 2.092 178.693 176.600 0.001 0.000 0.989 177 E CA 0.800 57.198 56.400 -0.002 0.000 0.800 177 E CB -0.211 29.488 29.700 -0.001 0.000 0.746 177 E HN 0.094 nan 8.360 nan 0.000 0.452 178 L N 1.597 122.792 121.223 -0.046 0.000 2.017 178 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 178 L C 1.980 178.804 176.870 -0.076 0.000 1.073 178 L CA 1.847 56.659 54.840 -0.047 0.000 0.745 178 L CB -0.054 41.964 42.059 -0.069 0.000 0.894 178 L HN -0.093 nan 8.230 nan 0.000 0.432 179 K N -0.585 119.707 120.400 -0.180 0.000 2.097 179 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 179 K C 1.772 178.408 176.600 0.060 0.000 1.050 179 K CA 1.301 57.535 56.287 -0.088 0.000 0.938 179 K CB -0.277 32.199 32.500 -0.040 0.000 0.718 179 K HN 0.379 nan 8.250 nan 0.000 0.442 180 D N 0.774 121.202 120.400 0.046 0.000 2.104 180 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 180 D C 1.656 177.991 176.300 0.058 0.000 0.994 180 D CA 1.032 55.074 54.000 0.069 0.000 0.830 180 D CB -0.334 40.501 40.800 0.058 0.000 0.959 180 D HN 0.064 nan 8.370 nan 0.000 0.452 181 F N 1.609 121.526 119.950 -0.055 0.000 2.046 181 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 181 F C 2.286 178.021 175.800 -0.108 0.000 1.123 181 F CA 1.315 59.275 58.000 -0.067 0.000 1.199 181 F CB -0.510 38.444 39.000 -0.076 0.000 0.972 181 F HN -0.130 nan 8.300 nan 0.000 0.474 182 I N -0.671 119.690 120.570 -0.348 0.000 2.127 182 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 182 I C 2.180 177.979 176.117 -0.529 0.000 1.075 182 I CA 1.649 62.603 61.300 -0.577 0.000 1.334 182 I CB -0.704 36.914 38.000 -0.637 0.000 1.040 182 I HN 0.077 nan 8.210 nan 0.000 0.405 183 F N 0.932 120.772 119.950 -0.183 0.000 2.748 183 F HA 0.066 4.593 4.527 0.000 0.000 0.299 183 F C 2.374 178.084 175.800 -0.150 0.000 1.154 183 F CA 0.514 58.421 58.000 -0.154 0.000 1.446 183 F CB -0.899 38.019 39.000 -0.137 0.000 1.112 183 F HN -0.008 nan 8.300 nan 0.000 0.584 184 A N -0.393 122.392 122.820 -0.060 0.000 2.131 184 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 184 A C 1.764 179.280 177.584 -0.112 0.000 1.158 184 A CA 1.612 53.595 52.037 -0.090 0.000 0.665 184 A CB -0.254 18.661 19.000 -0.142 0.000 0.795 184 A HN 0.333 nan 8.150 nan 0.000 0.460 185 E N -2.248 117.856 120.200 -0.159 0.000 4.851 185 E HA -0.194 4.156 4.350 -0.000 0.000 0.236 185 E C 0.169 176.688 176.600 -0.135 0.000 0.875 185 E CA 2.194 58.518 56.400 -0.127 0.000 1.939 185 E CB -1.167 28.498 29.700 -0.057 0.000 1.780 185 E HN 0.835 nan 8.360 nan 0.000 0.453 186 K N 0.000 120.318 120.400 -0.137 0.000 2.780 186 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 186 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 186 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543