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 2qrw_1_L DATA FIRST_RESID 3 DATA SEQUENCE KSFYDAVGGA KTFDAIVSRF YAQVAEDEVL RRVYPEDDLA GAEERLRMFL DATA SEQUENCE EQYWGGPRTY SEQRGHPRLR MRHAPFRISL IERDAFLRCM HTAVASIDSE DATA SEQUENCE TLDDEHRREL LDYLEMAAHS LVNSPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.668 176.600 0.113 0.000 0.988 3 K CA 0.000 56.329 56.287 0.070 0.000 0.838 3 K CB 0.000 32.535 32.500 0.058 0.000 1.064 4 S N 0.303 116.088 115.700 0.142 0.000 2.580 4 S HA 0.233 4.702 4.470 -0.002 0.000 0.274 4 S C 1.347 176.124 174.600 0.295 0.000 1.329 4 S CA -0.341 57.992 58.200 0.222 0.000 1.036 4 S CB 0.469 63.813 63.200 0.239 0.000 0.919 4 S HN 0.187 nan 8.310 nan 0.000 0.515 5 F N 2.211 122.312 119.950 0.252 0.000 2.087 5 F HA -0.221 4.305 4.527 -0.002 0.000 0.299 5 F C 2.071 178.039 175.800 0.281 0.000 1.100 5 F CA 2.179 60.368 58.000 0.314 0.000 1.226 5 F CB -0.497 38.769 39.000 0.444 0.000 0.983 5 F HN 0.866 nan 8.300 nan 0.000 0.479 6 Y N 1.345 121.965 120.300 0.534 0.000 2.097 6 Y HA -0.313 4.236 4.550 -0.002 0.000 0.282 6 Y C 2.317 178.358 175.900 0.235 0.000 1.152 6 Y CA 2.264 60.636 58.100 0.454 0.000 1.136 6 Y CB -0.811 37.818 38.460 0.281 0.000 0.975 6 Y HN 0.081 nan 8.280 nan 0.000 0.498 7 D N 0.069 120.610 120.400 0.234 0.000 2.097 7 D HA -0.173 4.466 4.640 -0.002 0.000 0.195 7 D C 2.337 178.577 176.300 -0.101 0.000 0.989 7 D CA 1.463 55.486 54.000 0.038 0.000 0.827 7 D CB -0.729 40.138 40.800 0.112 0.000 0.966 7 D HN 0.490 nan 8.370 nan 0.000 0.456 8 A N 0.840 123.584 122.820 -0.128 0.000 1.917 8 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 8 A C 2.309 179.609 177.584 -0.475 0.000 1.182 8 A CA 2.252 54.089 52.037 -0.333 0.000 0.633 8 A CB -0.730 17.986 19.000 -0.473 0.000 0.819 8 A HN 0.273 nan 8.150 nan 0.000 0.448 9 V N -4.233 115.403 119.914 -0.464 0.000 3.649 9 V HA 0.549 4.668 4.120 -0.002 0.000 0.275 9 V C 1.277 177.168 176.094 -0.338 0.000 1.281 9 V CA 0.872 62.895 62.300 -0.460 0.000 1.143 9 V CB -0.653 30.880 31.823 -0.485 0.000 0.892 9 V HN 1.577 nan 8.190 nan 0.000 0.441 10 G N -1.449 107.181 108.800 -0.283 0.000 2.184 10 G HA2 0.142 4.101 3.960 -0.002 0.000 0.206 10 G HA3 0.142 4.101 3.960 -0.002 0.000 0.206 10 G C 1.236 175.974 174.900 -0.270 0.000 0.995 10 G CA 0.213 45.173 45.100 -0.233 0.000 0.651 10 G HN 1.950 nan 8.290 nan 0.000 0.511 11 G N 0.307 108.834 108.800 -0.456 0.000 2.596 11 G HA2 0.081 4.040 3.960 -0.002 0.000 0.295 11 G HA3 0.081 4.040 3.960 -0.002 0.000 0.295 11 G C 1.698 176.384 174.900 -0.356 0.000 1.240 11 G CA 2.460 46.983 45.100 -0.961 0.000 0.985 11 G HN 1.930 nan 8.290 nan 0.000 0.555 12 A N -0.407 122.364 122.820 -0.082 0.000 1.892 12 A HA -0.128 4.190 4.320 -0.002 0.000 0.218 12 A C 2.327 179.993 177.584 0.136 0.000 1.188 12 A CA 3.106 55.263 52.037 0.199 0.000 0.631 12 A CB -0.602 18.524 19.000 0.210 0.000 0.822 12 A HN 0.944 nan 8.150 nan 0.000 0.447 13 K N -1.239 119.184 120.400 0.037 0.000 2.057 13 K HA -0.130 4.188 4.320 -0.002 0.000 0.207 13 K C 2.062 178.653 176.600 -0.015 0.000 1.049 13 K CA 1.820 58.115 56.287 0.014 0.000 0.931 13 K CB -0.271 32.217 32.500 -0.020 0.000 0.714 13 K HN 0.509 nan 8.250 nan 0.000 0.440 14 T N 0.363 114.864 114.554 -0.087 0.000 2.737 14 T HA -0.087 4.261 4.350 -0.002 0.000 0.265 14 T C 1.512 176.095 174.700 -0.195 0.000 1.038 14 T CA 1.414 63.392 62.100 -0.203 0.000 1.144 14 T CB -0.332 68.313 68.868 -0.371 0.000 0.866 14 T HN 0.153 nan 8.240 nan 0.000 0.434 15 F N 1.581 121.536 119.950 0.008 0.000 2.171 15 F HA -0.055 4.471 4.527 -0.001 0.000 0.300 15 F C 2.338 178.197 175.800 0.099 0.000 1.090 15 F CA 1.048 59.099 58.000 0.086 0.000 1.293 15 F CB -0.398 38.703 39.000 0.169 0.000 1.013 15 F HN 0.148 nan 8.300 nan 0.000 0.486 16 D N 0.245 120.785 120.400 0.233 0.000 2.117 16 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 16 D C 2.187 178.555 176.300 0.114 0.000 0.987 16 D CA 1.429 55.527 54.000 0.163 0.000 0.829 16 D CB -0.219 40.653 40.800 0.121 0.000 0.961 16 D HN 0.148 nan 8.370 nan 0.000 0.460 17 A N 0.068 122.925 122.820 0.061 0.000 1.898 17 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 17 A C 2.495 180.108 177.584 0.048 0.000 1.181 17 A CA 1.188 53.245 52.037 0.034 0.000 0.620 17 A CB -0.751 18.242 19.000 -0.013 0.000 0.819 17 A HN 0.370 nan 8.150 nan 0.000 0.442 18 I N -0.526 120.063 120.570 0.032 0.000 2.142 18 I HA -0.215 3.954 4.170 -0.002 0.000 0.240 18 I C 2.369 178.581 176.117 0.159 0.000 1.078 18 I CA 1.313 62.642 61.300 0.048 0.000 1.343 18 I CB -0.370 37.620 38.000 -0.016 0.000 1.046 18 I HN 0.151 nan 8.210 nan 0.000 0.405 19 V N -0.216 119.827 119.914 0.216 0.000 2.358 19 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 19 V C 2.588 178.901 176.094 0.364 0.000 1.047 19 V CA 2.128 64.624 62.300 0.328 0.000 1.035 19 V CB -0.518 31.500 31.823 0.326 0.000 0.658 19 V HN 0.451 nan 8.190 nan 0.000 0.452 20 S N -0.295 115.539 115.700 0.224 0.000 2.370 20 S HA -0.227 4.241 4.470 -0.002 0.000 0.226 20 S C 2.178 176.874 174.600 0.160 0.000 1.033 20 S CA 1.763 60.065 58.200 0.169 0.000 1.011 20 S CB -0.206 63.054 63.200 0.100 0.000 0.852 20 S HN 0.581 nan 8.310 nan 0.000 0.457 21 R N -0.761 119.820 120.500 0.135 0.000 2.115 21 R HA 0.045 4.384 4.340 -0.002 0.000 0.226 21 R C 2.064 178.413 176.300 0.082 0.000 1.100 21 R CA 1.345 57.495 56.100 0.083 0.000 0.980 21 R CB -0.499 29.834 30.300 0.055 0.000 0.875 21 R HN 0.530 nan 8.270 nan 0.000 0.445 22 F N 0.473 120.422 119.950 -0.001 0.000 2.069 22 F HA -0.269 4.257 4.527 -0.002 0.000 0.298 22 F C 1.690 177.403 175.800 -0.144 0.000 1.113 22 F CA 1.502 59.449 58.000 -0.088 0.000 1.214 22 F CB -0.490 38.462 39.000 -0.080 0.000 0.978 22 F HN -0.067 nan 8.300 nan 0.000 0.474 23 Y N 0.216 120.400 120.300 -0.193 0.000 2.274 23 Y HA -0.140 4.408 4.550 -0.002 0.000 0.290 23 Y C 2.583 178.309 175.900 -0.290 0.000 1.145 23 Y CA 1.361 59.259 58.100 -0.336 0.000 1.203 23 Y CB -0.889 37.512 38.460 -0.098 0.000 0.984 23 Y HN 0.211 nan 8.280 nan 0.000 0.533 24 A N -0.281 122.510 122.820 -0.048 0.000 1.902 24 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 24 A C 2.137 179.629 177.584 -0.154 0.000 1.181 24 A CA 1.590 53.585 52.037 -0.070 0.000 0.623 24 A CB -0.469 18.517 19.000 -0.024 0.000 0.818 24 A HN 0.347 nan 8.150 nan 0.000 0.443 25 Q N -0.270 119.396 119.800 -0.223 0.000 2.050 25 Q HA -0.103 4.235 4.340 -0.002 0.000 0.202 25 Q C 2.351 178.143 176.000 -0.347 0.000 0.980 25 Q CA 1.506 57.159 55.803 -0.249 0.000 0.840 25 Q CB -0.969 27.631 28.738 -0.231 0.000 0.898 25 Q HN 0.460 nan 8.270 nan 0.000 0.424 26 V N 1.635 121.181 119.914 -0.612 0.000 2.278 26 V HA -0.329 3.790 4.120 -0.002 0.000 0.251 26 V C 2.392 178.284 176.094 -0.337 0.000 1.062 26 V CA 2.053 63.969 62.300 -0.639 0.000 1.038 26 V CB -1.123 30.022 31.823 -1.130 0.000 0.646 26 V HN 0.382 nan 8.190 nan 0.000 0.447 27 A N -0.864 121.802 122.820 -0.256 0.000 2.019 27 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 27 A C 2.019 179.548 177.584 -0.092 0.000 1.164 27 A CA 1.556 53.517 52.037 -0.127 0.000 0.644 27 A CB -0.275 18.679 19.000 -0.076 0.000 0.805 27 A HN 0.553 nan 8.150 nan 0.000 0.449 28 E N 0.253 120.388 120.200 -0.108 0.000 2.474 28 E HA 0.037 4.386 4.350 -0.002 0.000 0.195 28 E C -0.361 176.197 176.600 -0.070 0.000 1.039 28 E CA -0.064 56.291 56.400 -0.074 0.000 0.881 28 E CB 0.023 29.683 29.700 -0.068 0.000 0.970 28 E HN 0.590 nan 8.360 nan 0.000 0.486 29 D N 2.142 122.486 120.400 -0.093 0.000 2.280 29 D HA -0.025 4.614 4.640 -0.002 0.000 0.243 29 D C 1.222 177.502 176.300 -0.032 0.000 1.129 29 D CA 0.005 53.964 54.000 -0.069 0.000 0.848 29 D CB 1.205 41.945 40.800 -0.099 0.000 1.107 29 D HN -0.040 nan 8.370 nan 0.000 0.471 30 E N 3.281 123.472 120.200 -0.014 0.000 2.268 30 E HA -0.111 4.237 4.350 -0.002 0.000 0.195 30 E C 1.383 177.994 176.600 0.017 0.000 0.995 30 E CA 0.785 57.186 56.400 0.002 0.000 0.836 30 E CB -0.154 29.548 29.700 0.003 0.000 0.763 30 E HN 0.311 nan 8.360 nan 0.000 0.491 31 V N 1.415 121.343 119.914 0.024 0.000 2.331 31 V HA -0.127 3.991 4.120 -0.002 0.000 0.242 31 V C 2.597 178.728 176.094 0.062 0.000 1.034 31 V CA 1.222 63.550 62.300 0.046 0.000 1.027 31 V CB -0.401 31.456 31.823 0.057 0.000 0.667 31 V HN 0.166 nan 8.190 nan 0.000 0.457 32 L N 0.535 121.794 121.223 0.060 0.000 2.341 32 L HA -0.009 4.330 4.340 -0.002 0.000 0.214 32 L C 2.710 179.655 176.870 0.126 0.000 1.115 32 L CA 0.870 55.782 54.840 0.121 0.000 0.820 32 L CB -0.614 41.515 42.059 0.117 0.000 0.944 32 L HN 0.405 nan 8.230 nan 0.000 0.452 33 R N 0.361 120.884 120.500 0.038 0.000 2.159 33 R HA -0.126 4.213 4.340 -0.002 0.000 0.237 33 R C 1.727 178.072 176.300 0.076 0.000 1.131 33 R CA 0.969 57.089 56.100 0.033 0.000 0.982 33 R CB -0.306 29.994 30.300 -0.000 0.000 0.868 33 R HN 0.236 nan 8.270 nan 0.000 0.453 34 R N 0.715 121.260 120.500 0.075 0.000 2.276 34 R HA 0.110 4.448 4.340 -0.002 0.000 0.196 34 R C 1.830 178.180 176.300 0.083 0.000 0.961 34 R CA 0.471 56.616 56.100 0.074 0.000 1.024 34 R CB 0.122 30.458 30.300 0.061 0.000 0.940 34 R HN 0.199 nan 8.270 nan 0.000 0.480 35 V N -0.475 119.489 119.914 0.083 0.000 2.581 35 V HA 0.030 4.149 4.120 -0.002 0.000 0.240 35 V C 0.636 176.646 176.094 -0.140 0.000 1.054 35 V CA 0.538 62.828 62.300 -0.018 0.000 1.076 35 V CB -0.330 31.431 31.823 -0.103 0.000 0.748 35 V HN 0.003 nan 8.190 nan 0.000 0.474 36 Y N 2.242 122.483 120.300 -0.099 0.000 2.379 36 Y HA 0.298 4.847 4.550 -0.002 0.000 0.337 36 Y C -1.867 174.052 175.900 0.031 0.000 1.238 36 Y CA -2.438 55.621 58.100 -0.069 0.000 1.405 36 Y CB -0.288 38.158 38.460 -0.024 0.000 1.310 36 Y HN 0.121 nan 8.280 nan 0.000 0.569 37 P HA 0.043 nan 4.420 nan 0.000 0.275 37 P C -0.193 177.202 177.300 0.159 0.000 1.276 37 P CA -0.231 62.972 63.100 0.172 0.000 0.782 37 P CB 1.182 32.984 31.700 0.170 0.000 0.851 38 E N 3.150 123.424 120.200 0.123 0.000 2.160 38 E HA -0.253 4.096 4.350 -0.002 0.000 0.195 38 E C 0.869 177.520 176.600 0.085 0.000 0.991 38 E CA 1.817 58.276 56.400 0.098 0.000 0.810 38 E CB -0.744 29.001 29.700 0.075 0.000 0.742 38 E HN 0.410 nan 8.360 nan 0.000 0.466 39 D N -0.729 119.721 120.400 0.082 0.000 2.339 39 D HA -0.016 4.622 4.640 -0.002 0.000 0.217 39 D C 0.129 176.469 176.300 0.067 0.000 1.050 39 D CA 0.272 54.312 54.000 0.066 0.000 0.856 39 D CB 0.072 40.905 40.800 0.056 0.000 0.922 39 D HN 0.196 nan 8.370 nan 0.000 0.518 40 D N -0.237 120.216 120.400 0.089 0.000 2.837 40 D HA 0.188 4.827 4.640 -0.002 0.000 0.340 40 D C 1.372 177.726 176.300 0.090 0.000 1.451 40 D CA -0.219 53.831 54.000 0.083 0.000 0.798 40 D CB -0.010 40.845 40.800 0.092 0.000 1.169 40 D HN 0.023 nan 8.370 nan 0.000 0.449 41 L N -0.094 121.178 121.223 0.082 0.000 2.109 41 L HA 0.060 4.399 4.340 -0.002 0.000 0.207 41 L C 2.407 179.218 176.870 -0.099 0.000 1.086 41 L CA 1.222 56.101 54.840 0.066 0.000 0.760 41 L CB -0.234 41.888 42.059 0.104 0.000 0.910 41 L HN 0.156 nan 8.230 nan 0.000 0.437 42 A N 0.320 123.107 122.820 -0.055 0.000 1.898 42 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 42 A C 2.378 179.917 177.584 -0.075 0.000 1.181 42 A CA 1.620 53.609 52.037 -0.079 0.000 0.620 42 A CB -1.102 17.881 19.000 -0.028 0.000 0.819 42 A HN 0.418 nan 8.150 nan 0.000 0.442 43 G N -0.622 108.163 108.800 -0.024 0.000 2.408 43 G HA2 0.076 4.035 3.960 -0.002 0.000 0.217 43 G HA3 0.076 4.035 3.960 -0.002 0.000 0.217 43 G C 1.711 176.622 174.900 0.018 0.000 1.150 43 G CA 1.286 46.390 45.100 0.007 0.000 0.776 43 G HN 0.736 nan 8.290 nan 0.000 0.542 44 A N 0.874 123.705 122.820 0.018 0.000 1.877 44 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 44 A C 2.140 179.709 177.584 -0.025 0.000 1.186 44 A CA 2.017 54.115 52.037 0.102 0.000 0.620 44 A CB -0.521 18.653 19.000 0.290 0.000 0.822 44 A HN 0.474 nan 8.150 nan 0.000 0.443 45 E N -0.211 119.693 120.200 -0.492 0.000 2.058 45 E HA -0.279 4.070 4.350 -0.002 0.000 0.194 45 E C 2.029 178.585 176.600 -0.073 0.000 0.997 45 E CA 1.505 57.551 56.400 -0.589 0.000 0.801 45 E CB -0.225 29.041 29.700 -0.724 0.000 0.746 45 E HN 0.743 nan 8.360 nan 0.000 0.450 46 E N 0.237 120.414 120.200 -0.037 0.000 2.110 46 E HA -0.230 4.118 4.350 -0.002 0.000 0.193 46 E C 2.251 178.933 176.600 0.137 0.000 0.988 46 E CA 0.963 57.397 56.400 0.058 0.000 0.804 46 E CB 0.048 29.773 29.700 0.042 0.000 0.745 46 E HN 0.202 nan 8.360 nan 0.000 0.458 47 R N -0.036 120.558 120.500 0.157 0.000 2.075 47 R HA -0.141 4.198 4.340 -0.002 0.000 0.232 47 R C 2.550 179.057 176.300 0.345 0.000 1.126 47 R CA 1.110 57.364 56.100 0.258 0.000 0.963 47 R CB -0.348 30.092 30.300 0.234 0.000 0.858 47 R HN 0.214 nan 8.270 nan 0.000 0.435 48 L N 1.294 122.706 121.223 0.315 0.000 2.046 48 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 48 L C 2.445 179.519 176.870 0.341 0.000 1.077 48 L CA 1.723 56.778 54.840 0.358 0.000 0.747 48 L CB -0.489 41.828 42.059 0.429 0.000 0.896 48 L HN 0.000 nan 8.230 nan 0.000 0.432 49 R N -0.761 119.910 120.500 0.285 0.000 2.080 49 R HA -0.208 4.131 4.340 -0.002 0.000 0.236 49 R C 2.226 178.649 176.300 0.205 0.000 1.137 49 R CA 2.372 58.626 56.100 0.257 0.000 0.943 49 R CB -0.365 30.066 30.300 0.219 0.000 0.846 49 R HN 0.390 nan 8.270 nan 0.000 0.431 50 M N -0.326 119.410 119.600 0.228 0.000 2.080 50 M HA -0.177 4.301 4.480 -0.002 0.000 0.260 50 M C 2.196 178.613 176.300 0.195 0.000 1.068 50 M CA 1.863 57.300 55.300 0.229 0.000 1.109 50 M CB -0.518 32.274 32.600 0.321 0.000 1.342 50 M HN 0.233 nan 8.290 nan 0.000 0.405 51 F N 1.412 121.395 119.950 0.056 0.000 2.075 51 F HA -0.195 4.330 4.527 -0.002 0.000 0.297 51 F C 1.907 177.602 175.800 -0.175 0.000 1.113 51 F CA 1.659 59.452 58.000 -0.346 0.000 1.218 51 F CB -0.319 38.349 39.000 -0.554 0.000 0.984 51 F HN -0.048 nan 8.300 nan 0.000 0.472 52 L N 0.093 121.247 121.223 -0.115 0.000 2.093 52 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 52 L C 2.446 179.053 176.870 -0.439 0.000 1.085 52 L CA 1.515 56.255 54.840 -0.166 0.000 0.755 52 L CB -0.801 41.420 42.059 0.269 0.000 0.904 52 L HN 0.194 nan 8.230 nan 0.000 0.435 53 E N -0.223 119.714 120.200 -0.438 0.000 2.058 53 E HA -0.330 4.019 4.350 -0.002 0.000 0.194 53 E C 2.144 178.478 176.600 -0.443 0.000 0.997 53 E CA 1.676 57.798 56.400 -0.465 0.000 0.801 53 E CB -0.082 29.524 29.700 -0.157 0.000 0.746 53 E HN 0.496 nan 8.360 nan 0.000 0.450 54 Q N 0.042 119.617 119.800 -0.374 0.000 2.016 54 Q HA -0.224 4.115 4.340 -0.002 0.000 0.200 54 Q C 2.105 177.828 176.000 -0.461 0.000 0.978 54 Q CA 1.344 56.931 55.803 -0.359 0.000 0.833 54 Q CB -0.304 28.294 28.738 -0.232 0.000 0.895 54 Q HN 0.342 nan 8.270 nan 0.000 0.427 55 Y N -0.489 119.320 120.300 -0.818 0.000 2.181 55 Y HA -0.253 4.296 4.550 -0.002 0.000 0.284 55 Y C 0.786 176.144 175.900 -0.904 0.000 1.179 55 Y CA 1.952 59.452 58.100 -0.999 0.000 1.179 55 Y CB -0.199 37.388 38.460 -1.455 0.000 0.973 55 Y HN 0.249 nan 8.280 nan 0.000 0.519 56 W N -0.224 120.834 121.300 -0.403 0.000 3.388 56 W HA 0.339 4.998 4.660 -0.001 0.000 0.324 56 W C 1.407 177.876 176.519 -0.084 0.000 1.250 56 W CA 0.580 57.766 57.345 -0.265 0.000 1.809 56 W CB 0.313 29.762 29.460 -0.017 0.000 1.083 56 W HN 0.245 nan 8.180 nan 0.000 0.685 57 G N -0.385 108.356 108.800 -0.098 0.000 2.179 57 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.220 57 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.220 57 G C 0.697 175.474 174.900 -0.206 0.000 0.990 57 G CA -0.426 44.630 45.100 -0.074 0.000 0.646 57 G HN 0.489 nan 8.290 nan 0.000 0.517 58 G N 0.405 108.875 108.800 -0.550 0.000 2.546 58 G HA2 0.602 4.560 3.960 -0.002 0.000 0.239 58 G HA3 0.602 4.560 3.960 -0.002 0.000 0.239 58 G C -1.934 172.614 174.900 -0.587 0.000 1.476 58 G CA -0.408 43.972 45.100 -1.200 0.000 1.064 58 G HN 0.258 nan 8.290 nan 0.000 0.561 59 P HA 0.132 nan 4.420 nan 0.000 0.265 59 P C 0.135 177.337 177.300 -0.163 0.000 1.187 59 P CA 0.229 63.192 63.100 -0.228 0.000 0.766 59 P CB 0.483 32.095 31.700 -0.146 0.000 0.820 60 R N 1.525 121.969 120.500 -0.094 0.000 2.568 60 R HA 0.082 4.421 4.340 -0.002 0.000 0.288 60 R C 0.873 177.177 176.300 0.007 0.000 1.077 60 R CA 0.138 56.212 56.100 -0.044 0.000 1.102 60 R CB -0.408 29.868 30.300 -0.041 0.000 1.278 60 R HN 0.505 nan 8.270 nan 0.000 0.560 61 T N 0.320 114.879 114.554 0.009 0.000 2.759 61 T HA -0.229 4.120 4.350 -0.002 0.000 0.269 61 T C 1.409 176.136 174.700 0.044 0.000 1.042 61 T CA 1.241 63.353 62.100 0.020 0.000 1.140 61 T CB -0.285 68.597 68.868 0.023 0.000 0.864 61 T HN 0.381 nan 8.240 nan 0.000 0.455 62 Y N 2.840 123.141 120.300 0.003 0.000 2.081 62 Y HA -0.275 4.274 4.550 -0.002 0.000 0.280 62 Y C 2.771 178.700 175.900 0.049 0.000 1.163 62 Y CA 1.974 60.105 58.100 0.052 0.000 1.135 62 Y CB -0.523 37.995 38.460 0.097 0.000 0.970 62 Y HN 0.316 nan 8.280 nan 0.000 0.498 63 S N -0.533 115.278 115.700 0.185 0.000 2.383 63 S HA -0.209 4.259 4.470 -0.002 0.000 0.227 63 S C 1.709 176.278 174.600 -0.051 0.000 1.026 63 S CA 1.394 59.648 58.200 0.090 0.000 0.981 63 S CB -0.617 62.662 63.200 0.132 0.000 0.818 63 S HN 0.678 nan 8.310 nan 0.000 0.472 64 E N 0.872 121.045 120.200 -0.044 0.000 2.077 64 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 64 E C 2.469 179.013 176.600 -0.094 0.000 0.989 64 E CA 1.272 57.636 56.400 -0.060 0.000 0.800 64 E CB -0.087 29.590 29.700 -0.038 0.000 0.746 64 E HN 0.531 nan 8.360 nan 0.000 0.452 65 Q N -0.295 119.426 119.800 -0.132 0.000 2.204 65 Q HA 0.051 4.390 4.340 -0.002 0.000 0.198 65 Q C 1.663 177.536 176.000 -0.212 0.000 0.946 65 Q CA 0.810 56.522 55.803 -0.152 0.000 0.859 65 Q CB 0.440 29.094 28.738 -0.141 0.000 0.946 65 Q HN 0.171 nan 8.270 nan 0.000 0.474 66 R N -0.379 119.911 120.500 -0.350 0.000 2.476 66 R HA 0.312 4.651 4.340 -0.002 0.000 0.276 66 R C 0.828 176.998 176.300 -0.218 0.000 0.941 66 R CA 0.590 56.470 56.100 -0.368 0.000 1.088 66 R CB 1.057 30.915 30.300 -0.736 0.000 1.216 66 R HN 0.219 nan 8.270 nan 0.000 0.533 67 G N 1.745 110.443 108.800 -0.170 0.000 2.598 67 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.244 67 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.244 67 G C -0.522 174.386 174.900 0.014 0.000 1.302 67 G CA -0.371 44.649 45.100 -0.133 0.000 0.903 67 G HN 0.342 nan 8.290 nan 0.000 0.575 68 H N 1.413 120.547 119.070 0.107 0.000 2.948 68 H HA 0.188 4.742 4.556 -0.002 0.000 0.351 68 H C -0.969 174.505 175.328 0.244 0.000 1.079 68 H CA -0.504 55.642 56.048 0.162 0.000 1.407 68 H CB 0.146 29.967 29.762 0.099 0.000 1.373 68 H HN 0.172 nan 8.280 nan 0.000 0.605 69 P HA -0.157 nan 4.420 nan 0.000 0.216 69 P C 0.155 177.574 177.300 0.199 0.000 1.153 69 P CA 1.544 64.861 63.100 0.363 0.000 0.858 69 P CB 0.222 32.068 31.700 0.243 0.000 0.789 70 R N -1.866 118.727 120.500 0.156 0.000 3.322 70 R HA -0.184 4.155 4.340 -0.002 0.000 0.253 70 R C 0.932 177.271 176.300 0.064 0.000 0.987 70 R CA -0.208 55.950 56.100 0.097 0.000 0.666 70 R CB -2.205 28.157 30.300 0.104 0.000 1.072 70 R HN 0.293 nan 8.270 nan 0.000 0.447 71 L N -0.423 120.820 121.223 0.033 0.000 2.083 71 L HA -0.203 4.135 4.340 -0.002 0.000 0.209 71 L C 2.630 179.594 176.870 0.157 0.000 1.083 71 L CA 1.480 56.361 54.840 0.068 0.000 0.752 71 L CB -0.377 41.641 42.059 -0.068 0.000 0.899 71 L HN 0.351 nan 8.230 nan 0.000 0.433 72 R N -0.476 120.049 120.500 0.040 0.000 2.083 72 R HA -0.178 4.161 4.340 -0.002 0.000 0.237 72 R C 2.242 178.571 176.300 0.049 0.000 1.137 72 R CA 1.362 57.477 56.100 0.023 0.000 0.951 72 R CB -0.298 29.990 30.300 -0.021 0.000 0.851 72 R HN 0.300 nan 8.270 nan 0.000 0.434 73 M N 0.224 119.842 119.600 0.031 0.000 2.175 73 M HA -0.086 4.392 4.480 -0.002 0.000 0.264 73 M C 1.986 178.283 176.300 -0.004 0.000 1.063 73 M CA 1.366 56.670 55.300 0.007 0.000 1.119 73 M CB -0.713 31.890 32.600 0.004 0.000 1.377 73 M HN 0.002 nan 8.290 nan 0.000 0.415 74 R N -0.588 119.921 120.500 0.016 0.000 2.120 74 R HA -0.121 4.218 4.340 -0.002 0.000 0.234 74 R C 1.607 177.836 176.300 -0.118 0.000 1.123 74 R CA 1.269 57.337 56.100 -0.054 0.000 0.975 74 R CB -1.048 29.206 30.300 -0.078 0.000 0.866 74 R HN 0.539 nan 8.270 nan 0.000 0.446 75 H N -0.374 118.725 119.070 0.048 0.000 2.553 75 H HA 0.267 4.822 4.556 -0.002 0.000 0.265 75 H C 1.705 177.048 175.328 0.026 0.000 0.964 75 H CA 0.555 56.689 56.048 0.145 0.000 1.156 75 H CB 0.248 30.038 29.762 0.048 0.000 1.411 75 H HN 0.204 nan 8.280 nan 0.000 0.558 76 A N 1.582 124.400 122.820 -0.004 0.000 1.978 76 A HA -0.090 4.229 4.320 -0.002 0.000 0.220 76 A C -0.176 177.276 177.584 -0.221 0.000 1.170 76 A CA 1.039 53.026 52.037 -0.084 0.000 0.636 76 A CB -1.135 17.818 19.000 -0.079 0.000 0.810 76 A HN 0.304 nan 8.150 nan 0.000 0.448 77 P HA 0.013 nan 4.420 nan 0.000 0.228 77 P C -0.295 176.545 177.300 -0.767 0.000 1.151 77 P CA 0.734 63.412 63.100 -0.702 0.000 0.770 77 P CB -0.085 31.012 31.700 -1.005 0.000 0.786 78 F N -1.066 118.860 119.950 -0.039 0.000 2.492 78 F HA 0.428 4.954 4.527 -0.002 0.000 0.327 78 F C 1.117 176.901 175.800 -0.027 0.000 1.079 78 F CA -1.231 56.747 58.000 -0.037 0.000 0.967 78 F CB 1.339 40.304 39.000 -0.058 0.000 1.169 78 F HN -0.554 nan 8.300 nan 0.000 0.472 79 R N 3.192 123.785 120.500 0.155 0.000 2.296 79 R HA 0.398 4.737 4.340 -0.002 0.000 0.327 79 R C -0.963 175.383 176.300 0.076 0.000 1.137 79 R CA -0.176 55.970 56.100 0.077 0.000 1.020 79 R CB 0.109 30.453 30.300 0.074 0.000 1.110 79 R HN 0.606 nan 8.270 nan 0.000 0.499 80 I N 2.851 123.447 120.570 0.043 0.000 2.306 80 I HA 0.083 4.252 4.170 -0.002 0.000 0.288 80 I C 0.851 176.957 176.117 -0.018 0.000 1.036 80 I CA -0.182 61.127 61.300 0.016 0.000 1.221 80 I CB 1.099 39.091 38.000 -0.015 0.000 1.385 80 I HN 0.487 nan 8.210 nan 0.000 0.472 81 S N 6.037 121.743 115.700 0.010 0.000 2.745 81 S HA 0.498 4.967 4.470 -0.002 0.000 0.292 81 S C 1.107 175.724 174.600 0.028 0.000 1.127 81 S CA -0.876 57.327 58.200 0.005 0.000 1.007 81 S CB 1.245 64.469 63.200 0.040 0.000 1.165 81 S HN 0.574 nan 8.310 nan 0.000 0.544 82 L N 0.408 121.656 121.223 0.042 0.000 2.129 82 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 82 L C 2.355 179.266 176.870 0.069 0.000 1.087 82 L CA 1.205 56.084 54.840 0.065 0.000 0.757 82 L CB -0.864 41.235 42.059 0.067 0.000 0.896 82 L HN 0.655 nan 8.230 nan 0.000 0.434 83 I N -0.077 120.535 120.570 0.070 0.000 2.142 83 I HA -0.270 3.899 4.170 -0.002 0.000 0.240 83 I C 2.443 178.611 176.117 0.085 0.000 1.078 83 I CA 1.434 62.778 61.300 0.073 0.000 1.343 83 I CB -0.310 37.736 38.000 0.076 0.000 1.046 83 I HN 0.248 nan 8.210 nan 0.000 0.405 84 E N 0.503 120.754 120.200 0.086 0.000 2.077 84 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 84 E C 2.179 178.861 176.600 0.138 0.000 0.989 84 E CA 0.853 57.317 56.400 0.106 0.000 0.800 84 E CB -0.286 29.462 29.700 0.080 0.000 0.746 84 E HN 0.255 nan 8.360 nan 0.000 0.452 85 R N 0.810 121.366 120.500 0.092 0.000 2.096 85 R HA -0.202 4.137 4.340 -0.002 0.000 0.240 85 R C 1.150 177.560 176.300 0.183 0.000 1.139 85 R CA 1.986 58.148 56.100 0.103 0.000 0.952 85 R CB -0.193 30.149 30.300 0.071 0.000 0.854 85 R HN 0.151 nan 8.270 nan 0.000 0.436 86 D N 0.026 120.506 120.400 0.133 0.000 2.144 86 D HA -0.093 4.546 4.640 -0.002 0.000 0.200 86 D C 1.703 178.080 176.300 0.128 0.000 0.978 86 D CA 1.399 55.467 54.000 0.112 0.000 0.833 86 D CB -0.238 40.601 40.800 0.065 0.000 0.961 86 D HN 0.394 nan 8.370 nan 0.000 0.470 87 A N 0.364 123.268 122.820 0.140 0.000 1.898 87 A HA -0.131 4.187 4.320 -0.002 0.000 0.216 87 A C 2.093 179.788 177.584 0.185 0.000 1.181 87 A CA 0.854 52.965 52.037 0.124 0.000 0.620 87 A CB -0.999 18.065 19.000 0.108 0.000 0.819 87 A HN 0.264 nan 8.150 nan 0.000 0.442 88 F N 0.649 120.681 119.950 0.137 0.000 2.095 88 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 88 F C 1.844 177.794 175.800 0.251 0.000 1.104 88 F CA 1.916 60.062 58.000 0.244 0.000 1.232 88 F CB -0.200 38.928 39.000 0.213 0.000 0.987 88 F HN 0.139 nan 8.300 nan 0.000 0.475 89 L N -0.167 121.264 121.223 0.347 0.000 2.141 89 L HA -0.139 4.199 4.340 -0.002 0.000 0.209 89 L C 2.650 179.630 176.870 0.183 0.000 1.094 89 L CA 1.018 56.016 54.840 0.263 0.000 0.763 89 L CB -0.587 41.640 42.059 0.280 0.000 0.908 89 L HN 0.073 nan 8.230 nan 0.000 0.437 90 R N -0.863 119.694 120.500 0.096 0.000 2.073 90 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 90 R C 2.449 178.786 176.300 0.061 0.000 1.134 90 R CA 1.774 57.903 56.100 0.049 0.000 0.952 90 R CB -0.642 29.667 30.300 0.015 0.000 0.850 90 R HN 0.402 nan 8.270 nan 0.000 0.433 91 C N 0.253 119.566 119.300 0.022 0.000 2.413 91 C HA -0.111 4.348 4.460 -0.002 0.000 0.276 91 C C 2.613 177.671 174.990 0.112 0.000 1.236 91 C CA 0.484 59.491 59.018 -0.018 0.000 1.735 91 C CB -0.628 26.981 27.740 -0.218 0.000 2.031 91 C HN 0.464 nan 8.230 nan 0.000 0.474 92 M N 0.087 119.739 119.600 0.088 0.000 2.117 92 M HA -0.089 4.389 4.480 -0.002 0.000 0.262 92 M C 1.875 178.177 176.300 0.004 0.000 1.065 92 M CA 1.714 56.995 55.300 -0.031 0.000 1.114 92 M CB -1.095 31.297 32.600 -0.348 0.000 1.361 92 M HN 0.446 nan 8.290 nan 0.000 0.408 93 H N -1.201 117.860 119.070 -0.015 0.000 2.352 93 H HA -0.092 4.463 4.556 -0.002 0.000 0.299 93 H C 1.930 177.258 175.328 -0.001 0.000 1.097 93 H CA 2.295 58.344 56.048 0.000 0.000 1.311 93 H CB -0.489 29.277 29.762 0.008 0.000 1.377 93 H HN 0.371 nan 8.280 nan 0.000 0.504 94 T N -0.043 114.578 114.554 0.112 0.000 2.708 94 T HA -0.171 4.177 4.350 -0.002 0.000 0.266 94 T C 2.338 177.055 174.700 0.029 0.000 1.037 94 T CA 1.221 63.353 62.100 0.052 0.000 1.146 94 T CB -0.550 68.334 68.868 0.026 0.000 0.865 94 T HN 0.494 nan 8.240 nan 0.000 0.435 95 A N 0.951 123.795 122.820 0.039 0.000 1.883 95 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 95 A C 2.594 180.173 177.584 -0.008 0.000 1.186 95 A CA 1.513 53.571 52.037 0.035 0.000 0.624 95 A CB -1.080 17.979 19.000 0.099 0.000 0.822 95 A HN 0.351 nan 8.150 nan 0.000 0.444 96 V N -0.233 119.658 119.914 -0.038 0.000 2.427 96 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 96 V C 2.986 179.042 176.094 -0.064 0.000 1.051 96 V CA 1.771 64.023 62.300 -0.080 0.000 1.048 96 V CB -1.081 30.661 31.823 -0.135 0.000 0.666 96 V HN 0.614 nan 8.190 nan 0.000 0.456 97 A N 0.455 123.256 122.820 -0.033 0.000 2.070 97 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 97 A C 2.423 179.994 177.584 -0.021 0.000 1.159 97 A CA 1.812 53.840 52.037 -0.015 0.000 0.656 97 A CB -0.543 18.467 19.000 0.017 0.000 0.800 97 A HN 0.685 nan 8.150 nan 0.000 0.453 98 S N -0.775 114.911 115.700 -0.023 0.000 2.561 98 S HA 0.160 4.629 4.470 -0.002 0.000 0.225 98 S C 0.548 175.124 174.600 -0.040 0.000 0.977 98 S CA -0.134 58.052 58.200 -0.024 0.000 0.926 98 S CB -0.316 62.875 63.200 -0.015 0.000 0.769 98 S HN 0.258 nan 8.310 nan 0.000 0.533 99 I N 4.392 124.928 120.570 -0.058 0.000 2.325 99 I HA 0.275 4.444 4.170 -0.002 0.000 0.291 99 I C -0.001 176.071 176.117 -0.074 0.000 1.019 99 I CA -1.002 60.251 61.300 -0.079 0.000 1.302 99 I CB 0.432 38.361 38.000 -0.117 0.000 1.401 99 I HN 0.312 nan 8.210 nan 0.000 0.485 100 D N 4.036 124.394 120.400 -0.070 0.000 2.378 100 D HA -0.036 4.602 4.640 -0.002 0.000 0.238 100 D C 1.081 177.337 176.300 -0.074 0.000 1.180 100 D CA -0.310 53.652 54.000 -0.062 0.000 0.895 100 D CB 0.682 41.449 40.800 -0.055 0.000 1.192 100 D HN 0.523 nan 8.370 nan 0.000 0.438 101 S N -0.136 115.527 115.700 -0.061 0.000 2.481 101 S HA -0.175 4.293 4.470 -0.002 0.000 0.231 101 S C 1.480 176.034 174.600 -0.076 0.000 0.996 101 S CA 0.574 58.735 58.200 -0.064 0.000 0.942 101 S CB -0.430 62.743 63.200 -0.044 0.000 0.768 101 S HN 0.649 nan 8.310 nan 0.000 0.520 102 E N 1.379 121.534 120.200 -0.075 0.000 2.072 102 E HA -0.118 4.231 4.350 -0.002 0.000 0.191 102 E C 1.546 178.076 176.600 -0.116 0.000 0.985 102 E CA 1.536 57.886 56.400 -0.083 0.000 0.801 102 E CB -0.238 29.421 29.700 -0.069 0.000 0.750 102 E HN 0.614 nan 8.360 nan 0.000 0.452 103 T N 0.961 115.440 114.554 -0.126 0.000 2.770 103 T HA 0.003 4.352 4.350 -0.002 0.000 0.263 103 T C 0.922 175.490 174.700 -0.220 0.000 1.039 103 T CA 0.546 62.546 62.100 -0.166 0.000 1.142 103 T CB 0.130 68.905 68.868 -0.156 0.000 0.868 103 T HN 0.056 nan 8.240 nan 0.000 0.435 104 L N 2.472 123.581 121.223 -0.190 0.000 2.324 104 L HA 0.320 4.659 4.340 -0.002 0.000 0.274 104 L C -0.879 175.910 176.870 -0.136 0.000 1.012 104 L CA -0.645 54.071 54.840 -0.205 0.000 0.859 104 L CB 1.024 42.975 42.059 -0.180 0.000 1.224 104 L HN 0.073 nan 8.230 nan 0.000 0.429 105 D N 2.088 122.407 120.400 -0.135 0.000 2.461 105 D HA -0.138 4.500 4.640 -0.002 0.000 0.231 105 D C 0.836 177.135 176.300 -0.002 0.000 1.208 105 D CA 0.452 54.435 54.000 -0.028 0.000 0.879 105 D CB 0.905 41.785 40.800 0.134 0.000 1.220 105 D HN 0.491 nan 8.370 nan 0.000 0.480 106 D N 0.492 120.893 120.400 0.003 0.000 2.144 106 D HA -0.150 4.488 4.640 -0.002 0.000 0.199 106 D C 1.710 178.018 176.300 0.013 0.000 0.984 106 D CA 1.015 55.018 54.000 0.005 0.000 0.834 106 D CB -0.002 40.800 40.800 0.003 0.000 0.955 106 D HN 0.634 nan 8.370 nan 0.000 0.465 107 E N -0.366 119.843 120.200 0.015 0.000 2.072 107 E HA -0.203 4.145 4.350 -0.002 0.000 0.191 107 E C 1.571 178.127 176.600 -0.073 0.000 0.985 107 E CA 0.993 57.374 56.400 -0.030 0.000 0.801 107 E CB -0.015 29.646 29.700 -0.065 0.000 0.750 107 E HN 0.384 nan 8.360 nan 0.000 0.452 108 H N -0.146 118.868 119.070 -0.094 0.000 2.428 108 H HA 0.052 4.607 4.556 -0.002 0.000 0.296 108 H C 2.150 177.461 175.328 -0.030 0.000 1.062 108 H CA 1.491 57.446 56.048 -0.155 0.000 1.350 108 H CB -0.016 29.442 29.762 -0.507 0.000 1.403 108 H HN 0.079 nan 8.280 nan 0.000 0.533 109 R N 0.827 121.354 120.500 0.046 0.000 2.073 109 R HA -0.175 4.164 4.340 -0.002 0.000 0.234 109 R C 2.297 178.615 176.300 0.030 0.000 1.134 109 R CA 1.613 57.718 56.100 0.008 0.000 0.952 109 R CB 0.027 30.316 30.300 -0.018 0.000 0.850 109 R HN 0.131 nan 8.270 nan 0.000 0.433 110 R N 1.025 121.551 120.500 0.043 0.000 2.083 110 R HA -0.169 4.170 4.340 -0.002 0.000 0.237 110 R C 2.041 178.403 176.300 0.103 0.000 1.137 110 R CA 2.319 58.456 56.100 0.061 0.000 0.951 110 R CB -0.460 29.871 30.300 0.052 0.000 0.851 110 R HN 0.437 nan 8.270 nan 0.000 0.434 111 E N -0.487 119.791 120.200 0.130 0.000 2.077 111 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 111 E C 1.826 178.570 176.600 0.240 0.000 0.989 111 E CA 1.274 57.798 56.400 0.208 0.000 0.800 111 E CB -0.161 29.703 29.700 0.275 0.000 0.746 111 E HN 0.307 nan 8.360 nan 0.000 0.452 112 L N 0.645 121.932 121.223 0.106 0.000 1.994 112 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 112 L C 2.136 179.135 176.870 0.214 0.000 1.071 112 L CA 1.486 56.355 54.840 0.049 0.000 0.745 112 L CB -0.655 41.352 42.059 -0.085 0.000 0.892 112 L HN 0.214 nan 8.230 nan 0.000 0.431 113 L N -0.132 121.146 121.223 0.092 0.000 2.042 113 L HA -0.217 4.121 4.340 -0.002 0.000 0.210 113 L C 2.334 179.283 176.870 0.132 0.000 1.076 113 L CA 1.615 56.477 54.840 0.036 0.000 0.749 113 L CB -1.606 40.414 42.059 -0.065 0.000 0.893 113 L HN 0.354 nan 8.230 nan 0.000 0.432 114 D N -1.855 118.647 120.400 0.170 0.000 2.117 114 D HA -0.261 4.378 4.640 -0.002 0.000 0.197 114 D C 2.095 178.515 176.300 0.199 0.000 0.987 114 D CA 1.234 55.338 54.000 0.172 0.000 0.829 114 D CB -0.251 40.653 40.800 0.174 0.000 0.961 114 D HN 0.420 nan 8.370 nan 0.000 0.460 115 Y N 1.283 121.702 120.300 0.199 0.000 2.128 115 Y HA -0.188 4.361 4.550 -0.002 0.000 0.284 115 Y C 2.160 178.141 175.900 0.134 0.000 1.154 115 Y CA 1.448 59.664 58.100 0.193 0.000 1.149 115 Y CB -0.340 38.340 38.460 0.366 0.000 0.976 115 Y HN -0.092 nan 8.280 nan 0.000 0.505 116 L N 0.175 121.400 121.223 0.003 0.000 2.093 116 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 116 L C 2.523 179.380 176.870 -0.022 0.000 1.085 116 L CA 1.302 56.106 54.840 -0.061 0.000 0.755 116 L CB -0.548 41.610 42.059 0.164 0.000 0.904 116 L HN 0.307 nan 8.230 nan 0.000 0.435 117 E N 0.254 120.485 120.200 0.052 0.000 2.051 117 E HA -0.253 4.096 4.350 -0.002 0.000 0.192 117 E C 2.151 178.754 176.600 0.005 0.000 0.991 117 E CA 1.856 58.303 56.400 0.077 0.000 0.799 117 E CB -0.233 29.531 29.700 0.107 0.000 0.748 117 E HN 0.542 nan 8.360 nan 0.000 0.449 118 M N 0.354 119.930 119.600 -0.040 0.000 2.132 118 M HA 0.045 4.524 4.480 -0.002 0.000 0.263 118 M C 2.213 178.435 176.300 -0.131 0.000 1.065 118 M CA 2.202 57.475 55.300 -0.046 0.000 1.122 118 M CB -0.498 32.092 32.600 -0.017 0.000 1.365 118 M HN -0.053 nan 8.290 nan 0.000 0.411 119 A N 0.484 123.107 122.820 -0.329 0.000 1.898 119 A HA 0.225 4.544 4.320 -0.002 0.000 0.216 119 A C 2.521 179.903 177.584 -0.336 0.000 1.181 119 A CA 2.010 53.802 52.037 -0.408 0.000 0.620 119 A CB -1.410 17.151 19.000 -0.731 0.000 0.819 119 A HN 0.742 nan 8.150 nan 0.000 0.442 120 A N -0.955 121.697 122.820 -0.280 0.000 1.902 120 A HA -0.207 4.111 4.320 -0.002 0.000 0.217 120 A C 2.047 179.533 177.584 -0.164 0.000 1.181 120 A CA 2.164 54.020 52.037 -0.303 0.000 0.623 120 A CB -0.886 18.040 19.000 -0.124 0.000 0.818 120 A HN 0.723 nan 8.150 nan 0.000 0.443 121 H N 0.789 119.766 119.070 -0.155 0.000 2.387 121 H HA -0.088 4.467 4.556 -0.002 0.000 0.299 121 H C 2.338 177.586 175.328 -0.133 0.000 1.090 121 H CA 1.941 57.920 56.048 -0.114 0.000 1.332 121 H CB -0.126 29.594 29.762 -0.070 0.000 1.386 121 H HN 0.540 nan 8.280 nan 0.000 0.516 122 S N -0.727 114.857 115.700 -0.193 0.000 2.515 122 S HA -0.033 4.436 4.470 -0.002 0.000 0.231 122 S C 1.678 176.118 174.600 -0.266 0.000 0.987 122 S CA 0.741 58.800 58.200 -0.235 0.000 0.936 122 S CB -0.270 62.834 63.200 -0.161 0.000 0.766 122 S HN 0.464 nan 8.310 nan 0.000 0.528 123 L N 1.465 122.502 121.223 -0.311 0.000 2.640 123 L HA 0.343 4.682 4.340 -0.002 0.000 0.230 123 L C 0.045 176.758 176.870 -0.262 0.000 1.123 123 L CA -0.327 54.310 54.840 -0.339 0.000 0.900 123 L CB 0.354 42.071 42.059 -0.571 0.000 1.146 123 L HN 0.133 nan 8.230 nan 0.000 0.484 124 V N 2.743 122.504 119.914 -0.254 0.000 2.599 124 V HA -0.072 4.047 4.120 -0.002 0.000 0.300 124 V C 0.691 176.684 176.094 -0.168 0.000 1.034 124 V CA 0.654 62.837 62.300 -0.194 0.000 1.115 124 V CB 0.666 32.358 31.823 -0.218 0.000 0.934 124 V HN 0.646 nan 8.190 nan 0.000 0.485 125 N N 1.280 119.908 118.700 -0.121 0.000 2.081 125 N HA 0.116 4.855 4.740 -0.002 0.000 0.230 125 N C -0.361 175.080 175.510 -0.116 0.000 1.351 125 N CA -0.271 52.714 53.050 -0.108 0.000 0.840 125 N CB 1.025 39.466 38.487 -0.076 0.000 1.189 125 N HN 0.440 nan 8.380 nan 0.000 0.503 126 S N 0.376 115.996 115.700 -0.132 0.000 2.556 126 S HA 0.504 4.972 4.470 -0.002 0.000 0.271 126 S C -2.389 172.064 174.600 -0.245 0.000 1.135 126 S CA -0.827 57.251 58.200 -0.202 0.000 0.858 126 S CB 2.781 65.883 63.200 -0.164 0.000 1.114 126 S HN -0.023 nan 8.310 nan 0.000 0.468 127 P HA 0.154 nan 4.420 nan 0.000 0.231 127 P C -0.200 176.960 177.300 -0.234 0.000 1.168 127 P CA 0.776 63.651 63.100 -0.375 0.000 0.779 127 P CB -0.119 31.265 31.700 -0.527 0.000 0.844 128 F N 0.000 119.956 119.950 0.010 0.000 2.286 128 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 128 F CA 0.000 58.009 58.000 0.015 0.000 1.383 128 F CB 0.000 39.008 39.000 0.013 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574