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 2jb9_1_A DATA FIRST_RESID 3 DATA SEQUENCE RRILVVEAEA PIREMVCFVL EQNGFQPVEA EDYDSAVNQL NEPWPDLILL DATA SEQUENCE EWMLPGGSGI QFIKHLKRES MTRDIPVVML TARGEEEDRV RGLETGADDY DATA SEQUENCE ITKPFSPKEL VARIKAVMRR I 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.427 176.300 0.211 0.000 0.893 3 R CA 0.000 56.206 56.100 0.176 0.000 0.921 3 R CB 0.000 30.487 30.300 0.312 0.000 0.687 4 R N 3.588 124.173 120.500 0.141 0.000 2.210 4 R HA 0.343 4.677 4.340 -0.011 0.000 0.338 4 R C -0.249 176.110 176.300 0.098 0.000 1.062 4 R CA -0.240 55.927 56.100 0.112 0.000 0.902 4 R CB 0.366 30.722 30.300 0.093 0.000 1.050 4 R HN 0.324 nan 8.270 nan 0.000 0.461 5 I N 6.546 127.161 120.570 0.074 0.000 2.330 5 I HA 0.163 4.326 4.170 -0.011 0.000 0.289 5 I C -0.426 175.695 176.117 0.008 0.000 1.001 5 I CA -1.127 60.181 61.300 0.013 0.000 1.193 5 I CB 1.070 39.026 38.000 -0.073 0.000 1.345 5 I HN 0.548 nan 8.210 nan 0.000 0.461 6 L N 8.831 130.061 121.223 0.012 0.000 2.283 6 L HA 0.341 4.674 4.340 -0.011 0.000 0.287 6 L C -0.336 176.520 176.870 -0.024 0.000 1.073 6 L CA -0.035 54.810 54.840 0.009 0.000 0.822 6 L CB 0.939 43.020 42.059 0.036 0.000 1.186 6 L HN 0.303 nan 8.230 nan 0.000 0.436 7 V N 6.592 126.490 119.914 -0.026 0.000 2.334 7 V HA 0.303 4.416 4.120 -0.011 0.000 0.267 7 V C -0.055 176.012 176.094 -0.045 0.000 1.040 7 V CA -0.576 61.702 62.300 -0.037 0.000 0.866 7 V CB 1.096 32.911 31.823 -0.014 0.000 1.019 7 V HN 0.503 nan 8.190 nan 0.000 0.468 8 V N 4.890 124.756 119.914 -0.080 0.000 2.311 8 V HA 0.692 4.805 4.120 -0.011 0.000 0.275 8 V C -0.235 175.808 176.094 -0.085 0.000 1.022 8 V CA -0.277 61.954 62.300 -0.115 0.000 0.830 8 V CB 1.076 32.753 31.823 -0.243 0.000 1.012 8 V HN 1.034 nan 8.190 nan 0.000 0.452 9 E N 4.446 124.617 120.200 -0.048 0.000 2.422 9 E HA 0.632 4.976 4.350 -0.011 0.000 0.289 9 E C 0.188 176.783 176.600 -0.009 0.000 0.985 9 E CA 0.093 56.484 56.400 -0.015 0.000 0.812 9 E CB 1.545 31.258 29.700 0.020 0.000 1.226 9 E HN 0.439 nan 8.360 nan 0.000 0.419 10 A N 3.795 126.611 122.820 -0.006 0.000 1.930 10 A HA 0.010 4.324 4.320 -0.011 0.000 0.217 10 A C 0.581 178.166 177.584 0.001 0.000 1.175 10 A CA 0.916 52.949 52.037 -0.006 0.000 0.627 10 A CB -0.253 18.742 19.000 -0.008 0.000 0.815 10 A HN 0.500 nan 8.150 nan 0.000 0.443 11 E N 0.178 120.383 120.200 0.008 0.000 2.152 11 E HA 0.431 4.775 4.350 -0.011 0.000 0.285 11 E C 1.160 177.766 176.600 0.011 0.000 1.043 11 E CA 0.398 56.802 56.400 0.008 0.000 0.839 11 E CB 1.179 30.884 29.700 0.009 0.000 1.069 11 E HN 0.314 nan 8.360 nan 0.000 0.399 12 A N 7.493 130.317 122.820 0.006 0.000 1.884 12 A HA -0.178 4.136 4.320 -0.011 0.000 0.219 12 A C -0.444 177.146 177.584 0.010 0.000 1.197 12 A CA 1.539 53.581 52.037 0.008 0.000 0.637 12 A CB -1.342 17.660 19.000 0.004 0.000 0.827 12 A HN 0.449 nan 8.150 nan 0.000 0.450 13 P HA -0.109 nan 4.420 nan 0.000 0.218 13 P C 1.488 178.788 177.300 0.001 0.000 1.149 13 P CA 1.017 64.113 63.100 -0.007 0.000 0.817 13 P CB -0.218 31.470 31.700 -0.021 0.000 0.785 14 I N -0.281 120.295 120.570 0.010 0.000 2.163 14 I HA -0.194 3.969 4.170 -0.011 0.000 0.240 14 I C 2.782 178.946 176.117 0.078 0.000 1.081 14 I CA 1.317 62.637 61.300 0.034 0.000 1.353 14 I CB -0.593 37.432 38.000 0.042 0.000 1.054 14 I HN -0.146 nan 8.210 nan 0.000 0.407 15 R N 0.856 121.393 120.500 0.062 0.000 2.103 15 R HA -0.216 4.117 4.340 -0.011 0.000 0.242 15 R C 2.138 178.485 176.300 0.078 0.000 1.142 15 R CA 1.685 57.824 56.100 0.065 0.000 0.960 15 R CB -0.397 29.926 30.300 0.039 0.000 0.858 15 R HN 0.512 nan 8.270 nan 0.000 0.439 16 E N -0.006 120.232 120.200 0.063 0.000 2.107 16 E HA -0.178 4.166 4.350 -0.011 0.000 0.191 16 E C 1.889 178.557 176.600 0.114 0.000 0.982 16 E CA 0.937 57.382 56.400 0.075 0.000 0.809 16 E CB -0.039 29.685 29.700 0.040 0.000 0.756 16 E HN 0.106 nan 8.360 nan 0.000 0.459 17 M N 0.516 120.170 119.600 0.090 0.000 2.132 17 M HA -0.124 4.350 4.480 -0.011 0.000 0.263 17 M C 2.065 178.496 176.300 0.219 0.000 1.065 17 M CA 1.239 56.609 55.300 0.117 0.000 1.122 17 M CB -0.093 32.528 32.600 0.034 0.000 1.365 17 M HN -0.074 nan 8.290 nan 0.000 0.411 18 V N -0.914 119.129 119.914 0.214 0.000 2.295 18 V HA -0.346 3.768 4.120 -0.011 0.000 0.246 18 V C 2.453 178.633 176.094 0.145 0.000 1.049 18 V CA 2.001 64.429 62.300 0.212 0.000 1.024 18 V CB -1.037 30.887 31.823 0.168 0.000 0.648 18 V HN 0.614 nan 8.190 nan 0.000 0.447 19 C N -0.673 118.708 119.300 0.134 0.000 2.429 19 C HA -0.153 4.300 4.460 -0.011 0.000 0.277 19 C C 2.549 177.627 174.990 0.146 0.000 1.262 19 C CA 1.049 60.135 59.018 0.113 0.000 1.733 19 C CB -1.203 26.598 27.740 0.101 0.000 2.010 19 C HN 0.653 nan 8.230 nan 0.000 0.483 20 F N 1.734 121.716 119.950 0.053 0.000 2.069 20 F HA -0.182 4.339 4.527 -0.010 0.000 0.298 20 F C 2.266 178.107 175.800 0.068 0.000 1.113 20 F CA 2.004 60.036 58.000 0.053 0.000 1.214 20 F CB -0.595 38.432 39.000 0.044 0.000 0.978 20 F HN 0.033 nan 8.300 nan 0.000 0.474 21 V N 0.927 120.954 119.914 0.189 0.000 2.332 21 V HA -0.330 3.783 4.120 -0.011 0.000 0.248 21 V C 2.500 178.602 176.094 0.013 0.000 1.055 21 V CA 2.108 64.456 62.300 0.080 0.000 1.038 21 V CB -0.812 31.120 31.823 0.181 0.000 0.651 21 V HN 0.404 nan 8.190 nan 0.000 0.450 22 L N 0.334 121.580 121.223 0.038 0.000 2.027 22 L HA -0.185 4.149 4.340 -0.011 0.000 0.206 22 L C 2.783 179.739 176.870 0.145 0.000 1.074 22 L CA 2.095 56.986 54.840 0.085 0.000 0.745 22 L CB -0.796 41.261 42.059 -0.003 0.000 0.898 22 L HN 0.553 nan 8.230 nan 0.000 0.433 23 E N -0.513 119.703 120.200 0.026 0.000 2.106 23 E HA -0.242 4.101 4.350 -0.011 0.000 0.192 23 E C 1.947 178.491 176.600 -0.093 0.000 0.984 23 E CA 0.725 57.117 56.400 -0.014 0.000 0.806 23 E CB -0.320 29.362 29.700 -0.031 0.000 0.750 23 E HN 0.477 nan 8.360 nan 0.000 0.458 24 Q N 0.766 120.429 119.800 -0.228 0.000 2.226 24 Q HA -0.085 4.248 4.340 -0.011 0.000 0.204 24 Q C 0.825 176.766 176.000 -0.099 0.000 0.975 24 Q CA 1.233 56.885 55.803 -0.253 0.000 0.866 24 Q CB -0.277 28.187 28.738 -0.457 0.000 0.915 24 Q HN 0.409 nan 8.270 nan 0.000 0.440 25 N N -1.067 117.630 118.700 -0.006 0.000 2.268 25 N HA 0.161 4.895 4.740 -0.011 0.000 0.204 25 N C 0.499 175.980 175.510 -0.048 0.000 1.124 25 N CA 0.555 53.637 53.050 0.054 0.000 0.838 25 N CB 0.951 39.574 38.487 0.227 0.000 0.994 25 N HN 0.330 nan 8.380 nan 0.000 0.489 26 G N -0.457 108.302 108.800 -0.068 0.000 2.157 26 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.248 26 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.248 26 G C 0.001 174.762 174.900 -0.232 0.000 0.979 26 G CA -0.245 44.752 45.100 -0.172 0.000 0.650 26 G HN 0.224 nan 8.290 nan 0.000 0.529 27 F N 0.264 120.195 119.950 -0.031 0.000 2.368 27 F HA 0.607 5.126 4.527 -0.012 0.000 0.315 27 F C 1.258 177.048 175.800 -0.016 0.000 1.145 27 F CA -0.265 57.723 58.000 -0.019 0.000 1.095 27 F CB 0.806 39.795 39.000 -0.017 0.000 1.286 27 F HN -0.025 nan 8.300 nan 0.000 0.530 28 Q N 2.673 122.596 119.800 0.205 0.000 2.644 28 Q HA 0.269 4.603 4.340 -0.011 0.000 0.245 28 Q C -2.511 173.550 176.000 0.100 0.000 1.064 28 Q CA -2.073 53.797 55.803 0.111 0.000 0.860 28 Q CB 0.878 29.661 28.738 0.075 0.000 1.145 28 Q HN 0.172 nan 8.270 nan 0.000 0.515 29 P HA 0.132 nan 4.420 nan 0.000 0.278 29 P C -0.553 176.771 177.300 0.040 0.000 1.238 29 P CA -0.199 62.931 63.100 0.051 0.000 0.794 29 P CB 1.401 33.127 31.700 0.043 0.000 0.955 30 V N -0.758 119.173 119.914 0.028 0.000 3.102 30 V HA 0.636 4.749 4.120 -0.011 0.000 0.312 30 V C -0.541 175.560 176.094 0.012 0.000 1.135 30 V CA -1.094 61.219 62.300 0.021 0.000 1.022 30 V CB 2.216 34.050 31.823 0.017 0.000 1.056 30 V HN 0.430 nan 8.190 nan 0.000 0.436 31 E N 1.065 121.270 120.200 0.009 0.000 2.207 31 E HA 0.816 5.160 4.350 -0.011 0.000 0.270 31 E C -0.682 175.914 176.600 -0.006 0.000 0.927 31 E CA -0.867 55.535 56.400 0.003 0.000 0.799 31 E CB 2.261 31.967 29.700 0.010 0.000 1.172 31 E HN 1.184 nan 8.360 nan 0.000 0.404 32 A N 1.746 124.555 122.820 -0.018 0.000 2.398 32 A HA 0.250 4.564 4.320 -0.011 0.000 0.301 32 A C 0.242 177.808 177.584 -0.030 0.000 1.041 32 A CA -0.692 51.330 52.037 -0.026 0.000 0.711 32 A CB 0.816 19.791 19.000 -0.041 0.000 1.240 32 A HN 0.866 nan 8.150 nan 0.000 0.420 33 E N 1.278 121.467 120.200 -0.019 0.000 2.474 33 E HA 0.167 4.510 4.350 -0.011 0.000 0.194 33 E C -0.133 176.455 176.600 -0.019 0.000 1.041 33 E CA 0.782 57.172 56.400 -0.016 0.000 0.874 33 E CB 0.027 29.723 29.700 -0.007 0.000 0.914 33 E HN 0.681 nan 8.360 nan 0.000 0.498 34 D N -1.961 118.428 120.400 -0.019 0.000 2.713 34 D HA -0.022 4.612 4.640 -0.011 0.000 0.306 34 D C 0.009 176.322 176.300 0.023 0.000 1.299 34 D CA -0.844 53.157 54.000 0.002 0.000 0.823 34 D CB -0.290 40.524 40.800 0.022 0.000 1.353 34 D HN -0.122 nan 8.370 nan 0.000 0.447 35 Y N 0.382 120.636 120.300 -0.076 0.000 2.097 35 Y HA -0.185 4.359 4.550 -0.010 0.000 0.282 35 Y C 1.477 177.393 175.900 0.028 0.000 1.152 35 Y CA 2.272 60.347 58.100 -0.042 0.000 1.136 35 Y CB -0.018 38.431 38.460 -0.020 0.000 0.975 35 Y HN 0.334 nan 8.280 nan 0.000 0.498 36 D N -1.013 119.549 120.400 0.270 0.000 2.144 36 D HA -0.181 4.453 4.640 -0.011 0.000 0.200 36 D C 2.368 178.720 176.300 0.087 0.000 0.978 36 D CA 1.442 55.548 54.000 0.176 0.000 0.833 36 D CB -0.507 40.359 40.800 0.111 0.000 0.961 36 D HN 0.324 nan 8.370 nan 0.000 0.470 37 S N 0.173 115.906 115.700 0.055 0.000 2.382 37 S HA -0.135 4.328 4.470 -0.011 0.000 0.228 37 S C 2.024 176.637 174.600 0.021 0.000 1.027 37 S CA 1.452 59.667 58.200 0.024 0.000 0.991 37 S CB -0.081 63.124 63.200 0.008 0.000 0.823 37 S HN 0.233 nan 8.310 nan 0.000 0.469 38 A N 0.820 123.651 122.820 0.019 0.000 1.873 38 A HA 0.028 4.341 4.320 -0.011 0.000 0.215 38 A C 2.364 180.026 177.584 0.130 0.000 1.186 38 A CA 1.710 53.775 52.037 0.048 0.000 0.616 38 A CB -1.105 17.845 19.000 -0.083 0.000 0.823 38 A HN 0.452 nan 8.150 nan 0.000 0.442 39 V N 1.231 121.217 119.914 0.120 0.000 2.332 39 V HA -0.256 3.858 4.120 -0.011 0.000 0.248 39 V C 2.075 178.183 176.094 0.024 0.000 1.055 39 V CA 2.068 64.390 62.300 0.037 0.000 1.038 39 V CB -0.945 30.863 31.823 -0.024 0.000 0.651 39 V HN 0.552 nan 8.190 nan 0.000 0.450 40 N N 0.057 118.770 118.700 0.022 0.000 2.519 40 N HA -0.139 4.595 4.740 -0.011 0.000 0.186 40 N C 1.574 177.060 175.510 -0.041 0.000 1.062 40 N CA 0.941 53.986 53.050 -0.007 0.000 0.910 40 N CB -0.108 38.378 38.487 -0.002 0.000 0.958 40 N HN 0.648 nan 8.380 nan 0.000 0.445 41 Q N -0.205 119.578 119.800 -0.029 0.000 2.219 41 Q HA 0.241 4.574 4.340 -0.011 0.000 0.209 41 Q C 0.017 175.960 176.000 -0.096 0.000 0.854 41 Q CA -0.120 55.644 55.803 -0.065 0.000 0.960 41 Q CB 0.606 29.330 28.738 -0.024 0.000 1.116 41 Q HN 0.240 nan 8.270 nan 0.000 0.500 42 L N 3.111 124.296 121.223 -0.063 0.000 2.437 42 L HA 0.165 4.498 4.340 -0.011 0.000 0.243 42 L C -0.516 176.086 176.870 -0.447 0.000 1.346 42 L CA -0.262 54.555 54.840 -0.037 0.000 1.233 42 L CB -1.144 41.000 42.059 0.142 0.000 1.436 42 L HN 0.296 nan 8.230 nan 0.000 0.416 43 N N -1.638 116.462 118.700 -1.000 0.000 3.261 43 N HA 0.141 4.875 4.740 -0.011 0.000 0.248 43 N C -0.971 173.650 175.510 -1.482 0.000 1.498 43 N CA -1.068 51.058 53.050 -1.540 0.000 0.884 43 N CB 0.563 38.678 38.487 -0.619 0.000 1.428 43 N HN -0.000 nan 8.380 nan 0.000 0.517 44 E N 0.680 120.208 120.200 -1.121 0.000 2.480 44 E HA 0.213 4.557 4.350 -0.011 0.000 0.258 44 E C -2.031 174.373 176.600 -0.327 0.000 0.984 44 E CA -0.942 55.102 56.400 -0.593 0.000 0.930 44 E CB 0.223 29.807 29.700 -0.194 0.000 0.936 44 E HN 0.462 nan 8.360 nan 0.000 0.466 45 P HA 0.128 nan 4.420 nan 0.000 0.287 45 P C -1.100 176.132 177.300 -0.114 0.000 1.294 45 P CA -0.429 62.604 63.100 -0.112 0.000 0.776 45 P CB 0.243 31.934 31.700 -0.016 0.000 0.889 46 W N 5.002 126.312 121.300 0.017 0.000 2.193 46 W HA 0.197 4.855 4.660 -0.002 0.000 0.338 46 W C -1.740 174.793 176.519 0.023 0.000 1.310 46 W CA -1.314 56.042 57.345 0.018 0.000 1.243 46 W CB -0.852 28.616 29.460 0.013 0.000 1.165 46 W HN 0.348 nan 8.180 nan 0.000 0.566 47 P HA -0.031 nan 4.420 nan 0.000 0.271 47 P C 0.273 177.673 177.300 0.167 0.000 1.218 47 P CA 0.138 63.338 63.100 0.168 0.000 0.780 47 P CB 0.900 32.687 31.700 0.145 0.000 0.901 48 D N 0.673 121.145 120.400 0.120 0.000 2.327 48 D HA 0.135 4.769 4.640 -0.011 0.000 0.205 48 D C 0.468 176.809 176.300 0.068 0.000 0.989 48 D CA 0.759 54.816 54.000 0.094 0.000 0.873 48 D CB 0.612 41.471 40.800 0.097 0.000 0.955 48 D HN 0.192 nan 8.370 nan 0.000 0.515 49 L N 0.290 121.548 121.223 0.059 0.000 2.556 49 L HA 0.406 4.739 4.340 -0.011 0.000 0.257 49 L C -1.960 174.923 176.870 0.021 0.000 0.955 49 L CA -0.608 54.247 54.840 0.025 0.000 0.850 49 L CB 2.616 44.668 42.059 -0.012 0.000 1.398 49 L HN -0.298 nan 8.230 nan 0.000 0.412 50 I N 4.493 125.074 120.570 0.017 0.000 2.436 50 I HA 0.352 4.515 4.170 -0.011 0.000 0.289 50 I C -1.120 174.973 176.117 -0.039 0.000 1.010 50 I CA -0.702 60.608 61.300 0.016 0.000 1.098 50 I CB 1.934 39.995 38.000 0.101 0.000 1.266 50 I HN 0.337 nan 8.210 nan 0.000 0.434 51 L N 7.061 128.241 121.223 -0.072 0.000 2.265 51 L HA 0.466 4.800 4.340 -0.011 0.000 0.289 51 L C -0.859 175.950 176.870 -0.101 0.000 1.033 51 L CA -0.511 54.269 54.840 -0.101 0.000 0.814 51 L CB 1.307 43.291 42.059 -0.125 0.000 1.203 51 L HN 0.441 nan 8.230 nan 0.000 0.423 52 L N 4.913 126.079 121.223 -0.096 0.000 2.316 52 L HA 0.375 4.708 4.340 -0.011 0.000 0.280 52 L C 0.222 177.069 176.870 -0.037 0.000 1.006 52 L CA -0.159 54.604 54.840 -0.128 0.000 0.836 52 L CB 1.391 43.363 42.059 -0.145 0.000 1.221 52 L HN 0.595 nan 8.230 nan 0.000 0.418 53 E N 4.615 124.792 120.200 -0.037 0.000 2.417 53 E HA -0.130 4.214 4.350 -0.011 0.000 0.261 53 E C 0.457 177.117 176.600 0.100 0.000 1.000 53 E CA 0.092 56.520 56.400 0.046 0.000 0.919 53 E CB 0.458 30.167 29.700 0.015 0.000 0.955 53 E HN 0.872 nan 8.360 nan 0.000 0.455 54 W N 5.799 127.099 121.300 0.000 0.000 2.335 54 W HA -0.198 4.455 4.660 -0.012 0.000 0.311 54 W C 0.674 177.207 176.519 0.025 0.000 1.213 54 W CA 0.559 57.917 57.345 0.022 0.000 1.274 54 W CB 0.155 29.646 29.460 0.051 0.000 1.148 54 W HN 0.511 nan 8.180 nan 0.000 0.498 55 M N 1.713 121.276 119.600 -0.061 0.000 2.654 55 M HA 0.040 4.514 4.480 -0.011 0.000 0.217 55 M C 0.175 176.393 176.300 -0.137 0.000 1.183 55 M CA -0.225 54.962 55.300 -0.188 0.000 0.991 55 M CB -1.937 30.644 32.600 -0.032 0.000 1.749 55 M HN -0.093 nan 8.290 nan 0.000 0.475 56 L N 2.870 124.018 121.223 -0.126 0.000 2.578 56 L HA 0.060 4.394 4.340 -0.011 0.000 0.279 56 L C -1.981 174.845 176.870 -0.072 0.000 1.227 56 L CA -0.561 54.227 54.840 -0.087 0.000 0.900 56 L CB -0.035 41.959 42.059 -0.110 0.000 1.144 56 L HN 0.057 nan 8.230 nan 0.000 0.496 57 P HA 0.262 nan 4.420 nan 0.000 0.269 57 P C 0.436 177.730 177.300 -0.009 0.000 1.209 57 P CA 0.779 63.857 63.100 -0.038 0.000 0.776 57 P CB 0.731 32.416 31.700 -0.025 0.000 0.876 58 G N 0.065 108.834 108.800 -0.052 0.000 2.195 58 G HA2 0.123 4.077 3.960 -0.011 0.000 0.224 58 G HA3 0.123 4.077 3.960 -0.011 0.000 0.224 58 G C 0.306 175.036 174.900 -0.283 0.000 0.990 58 G CA -0.051 44.999 45.100 -0.083 0.000 0.639 58 G HN 1.006 nan 8.290 nan 0.000 0.514 59 G N -1.245 107.393 108.800 -0.270 0.000 2.335 59 G HA2 0.614 4.567 3.960 -0.011 0.000 0.291 59 G HA3 0.614 4.567 3.960 -0.011 0.000 0.291 59 G C -0.742 174.060 174.900 -0.163 0.000 1.261 59 G CA 0.614 45.426 45.100 -0.480 0.000 0.871 59 G HN 1.587 nan 8.290 nan 0.000 0.491 60 S N -0.651 115.017 115.700 -0.053 0.000 2.462 60 S HA 0.545 5.009 4.470 -0.011 0.000 0.294 60 S C 1.543 176.247 174.600 0.174 0.000 1.144 60 S CA 0.704 58.897 58.200 -0.011 0.000 1.088 60 S CB 1.080 64.282 63.200 0.003 0.000 1.009 60 S HN 1.752 nan 8.310 nan 0.000 0.484 61 G N 4.133 112.905 108.800 -0.047 0.000 2.448 61 G HA2 -0.085 3.868 3.960 -0.011 0.000 0.219 61 G HA3 -0.085 3.868 3.960 -0.011 0.000 0.219 61 G C 1.147 176.257 174.900 0.351 0.000 1.127 61 G CA 0.686 45.891 45.100 0.175 0.000 0.766 61 G HN 0.774 nan 8.290 nan 0.000 0.552 62 I N -0.040 120.734 120.570 0.339 0.000 2.202 62 I HA -0.183 3.980 4.170 -0.011 0.000 0.242 62 I C 2.983 179.250 176.117 0.250 0.000 1.091 62 I CA 1.104 62.593 61.300 0.314 0.000 1.368 62 I CB -0.241 37.933 38.000 0.289 0.000 1.058 62 I HN 0.199 nan 8.210 nan 0.000 0.410 63 Q N -0.119 119.830 119.800 0.248 0.000 2.167 63 Q HA -0.211 4.123 4.340 -0.011 0.000 0.202 63 Q C 2.175 178.349 176.000 0.290 0.000 0.970 63 Q CA 1.550 57.501 55.803 0.246 0.000 0.855 63 Q CB -0.177 28.698 28.738 0.229 0.000 0.911 63 Q HN 0.438 nan 8.270 nan 0.000 0.438 64 F N 1.210 121.275 119.950 0.191 0.000 2.102 64 F HA -0.226 4.296 4.527 -0.010 0.000 0.298 64 F C 1.892 177.727 175.800 0.059 0.000 1.105 64 F CA 1.366 59.359 58.000 -0.012 0.000 1.239 64 F CB -0.036 38.834 39.000 -0.217 0.000 0.991 64 F HN -0.047 nan 8.300 nan 0.000 0.474 65 I N 0.179 120.902 120.570 0.256 0.000 2.179 65 I HA -0.305 3.859 4.170 -0.011 0.000 0.242 65 I C 2.346 178.501 176.117 0.063 0.000 1.088 65 I CA 1.198 62.590 61.300 0.154 0.000 1.357 65 I CB -0.552 37.557 38.000 0.181 0.000 1.051 65 I HN 0.039 nan 8.210 nan 0.000 0.409 66 K N -0.020 120.434 120.400 0.090 0.000 2.103 66 K HA -0.275 4.039 4.320 -0.011 0.000 0.207 66 K C 2.077 178.691 176.600 0.022 0.000 1.048 66 K CA 1.761 58.083 56.287 0.058 0.000 0.930 66 K CB -0.676 31.872 32.500 0.081 0.000 0.716 66 K HN 0.444 nan 8.250 nan 0.000 0.444 67 H N 1.215 120.236 119.070 -0.082 0.000 2.352 67 H HA -0.032 4.519 4.556 -0.009 0.000 0.299 67 H C 2.019 177.248 175.328 -0.165 0.000 1.097 67 H CA 1.534 57.501 56.048 -0.134 0.000 1.311 67 H CB -0.150 29.482 29.762 -0.217 0.000 1.377 67 H HN 0.038 nan 8.280 nan 0.000 0.504 68 L N 0.130 121.270 121.223 -0.139 0.000 2.127 68 L HA -0.168 4.165 4.340 -0.011 0.000 0.211 68 L C 1.996 178.789 176.870 -0.128 0.000 1.089 68 L CA 1.104 55.859 54.840 -0.140 0.000 0.757 68 L CB -0.304 41.697 42.059 -0.096 0.000 0.899 68 L HN 0.264 nan 8.230 nan 0.000 0.434 69 K N 0.231 120.571 120.400 -0.100 0.000 2.486 69 K HA -0.005 4.308 4.320 -0.011 0.000 0.194 69 K C 1.898 178.437 176.600 -0.101 0.000 1.033 69 K CA 0.518 56.757 56.287 -0.080 0.000 1.004 69 K CB -0.143 32.332 32.500 -0.043 0.000 0.798 69 K HN 0.386 nan 8.250 nan 0.000 0.495 70 R N 1.109 121.516 120.500 -0.155 0.000 2.189 70 R HA 0.005 4.339 4.340 -0.011 0.000 0.218 70 R C 0.119 176.335 176.300 -0.139 0.000 1.074 70 R CA 0.745 56.751 56.100 -0.157 0.000 0.991 70 R CB 0.155 30.317 30.300 -0.231 0.000 0.883 70 R HN 0.321 nan 8.270 nan 0.000 0.457 71 E N -0.429 119.681 120.200 -0.150 0.000 2.224 71 E HA 0.202 4.546 4.350 -0.011 0.000 0.265 71 E C -0.198 176.323 176.600 -0.133 0.000 0.878 71 E CA -0.326 55.998 56.400 -0.127 0.000 0.759 71 E CB 2.113 31.741 29.700 -0.120 0.000 1.164 71 E HN -0.159 nan 8.360 nan 0.000 0.414 72 S N 1.953 117.581 115.700 -0.121 0.000 2.392 72 S HA -0.267 4.196 4.470 -0.011 0.000 0.232 72 S C 1.749 176.243 174.600 -0.176 0.000 1.041 72 S CA 1.766 59.890 58.200 -0.126 0.000 1.026 72 S CB -0.128 63.008 63.200 -0.107 0.000 0.845 72 S HN 0.539 nan 8.310 nan 0.000 0.465 73 M N 1.460 120.910 119.600 -0.250 0.000 2.073 73 M HA -0.149 4.324 4.480 -0.011 0.000 0.258 73 M C 2.132 178.210 176.300 -0.370 0.000 1.070 73 M CA 2.174 57.220 55.300 -0.423 0.000 1.103 73 M CB -0.727 31.456 32.600 -0.694 0.000 1.321 73 M HN 0.474 nan 8.290 nan 0.000 0.405 74 T N -3.390 111.012 114.554 -0.253 0.000 3.044 74 T HA 0.126 4.470 4.350 -0.011 0.000 0.250 74 T C 1.745 176.392 174.700 -0.090 0.000 1.081 74 T CA 0.309 62.333 62.100 -0.127 0.000 1.040 74 T CB -0.377 68.473 68.868 -0.030 0.000 0.962 74 T HN 0.398 nan 8.240 nan 0.000 0.506 75 R N 1.697 122.133 120.500 -0.107 0.000 2.139 75 R HA -0.107 4.226 4.340 -0.011 0.000 0.243 75 R C 0.861 177.127 176.300 -0.057 0.000 1.145 75 R CA 1.880 57.933 56.100 -0.079 0.000 0.976 75 R CB -0.151 30.099 30.300 -0.083 0.000 0.866 75 R HN 0.370 nan 8.270 nan 0.000 0.449 76 D N -0.526 119.836 120.400 -0.063 0.000 2.431 76 D HA 0.106 4.739 4.640 -0.011 0.000 0.213 76 D C -0.104 176.177 176.300 -0.031 0.000 1.130 76 D CA -0.034 53.938 54.000 -0.045 0.000 0.834 76 D CB 0.482 41.250 40.800 -0.053 0.000 0.985 76 D HN 0.227 nan 8.370 nan 0.000 0.504 77 I N 3.679 124.235 120.570 -0.023 0.000 2.517 77 I HA 0.053 4.216 4.170 -0.011 0.000 0.285 77 I C -2.002 174.120 176.117 0.009 0.000 1.106 77 I CA -1.421 59.882 61.300 0.005 0.000 1.402 77 I CB 0.529 38.550 38.000 0.035 0.000 1.399 77 I HN -0.327 nan 8.210 nan 0.000 0.535 78 P HA 0.124 nan 4.420 nan 0.000 0.271 78 P C -0.802 176.494 177.300 -0.006 0.000 1.218 78 P CA -0.110 62.984 63.100 -0.010 0.000 0.780 78 P CB 0.860 32.549 31.700 -0.018 0.000 0.901 79 V N 3.471 123.371 119.914 -0.024 0.000 2.444 79 V HA 0.244 4.357 4.120 -0.011 0.000 0.294 79 V C 0.044 176.074 176.094 -0.106 0.000 1.022 79 V CA -0.720 61.564 62.300 -0.027 0.000 0.850 79 V CB 2.175 34.013 31.823 0.026 0.000 0.992 79 V HN 0.224 nan 8.190 nan 0.000 0.426 80 V N 5.879 125.720 119.914 -0.121 0.000 2.370 80 V HA 0.426 4.540 4.120 -0.011 0.000 0.283 80 V C 0.119 176.110 176.094 -0.171 0.000 1.023 80 V CA -0.459 61.731 62.300 -0.183 0.000 0.857 80 V CB 1.521 33.247 31.823 -0.162 0.000 0.985 80 V HN 0.903 nan 8.190 nan 0.000 0.443 81 M N 5.800 125.251 119.600 -0.248 0.000 2.185 81 M HA 0.439 4.913 4.480 -0.011 0.000 0.357 81 M C -0.907 175.390 176.300 -0.006 0.000 1.260 81 M CA -0.175 55.064 55.300 -0.101 0.000 1.124 81 M CB 0.921 33.456 32.600 -0.108 0.000 1.600 81 M HN 0.566 nan 8.290 nan 0.000 0.467 82 L N 6.468 127.717 121.223 0.044 0.000 2.264 82 L HA 0.671 5.005 4.340 -0.011 0.000 0.289 82 L C -0.367 176.597 176.870 0.156 0.000 1.044 82 L CA 0.272 55.157 54.840 0.074 0.000 0.807 82 L CB 0.982 43.074 42.059 0.055 0.000 1.192 82 L HN 0.919 nan 8.230 nan 0.000 0.425 83 T N 1.818 116.467 114.554 0.159 0.000 2.940 83 T HA 0.811 5.155 4.350 -0.011 0.000 0.288 83 T C -0.107 174.683 174.700 0.150 0.000 1.045 83 T CA -0.468 61.732 62.100 0.168 0.000 1.018 83 T CB 1.633 70.568 68.868 0.111 0.000 1.151 83 T HN 0.780 nan 8.240 nan 0.000 0.529 84 A N 2.146 125.050 122.820 0.140 0.000 3.000 84 A HA 0.688 5.002 4.320 -0.011 0.000 0.315 84 A C 0.385 178.017 177.584 0.080 0.000 1.434 84 A CA -0.613 51.489 52.037 0.107 0.000 1.108 84 A CB -1.061 18.002 19.000 0.105 0.000 1.171 84 A HN 0.915 nan 8.150 nan 0.000 0.524 85 R N -1.106 119.437 120.500 0.073 0.000 4.133 85 R HA -0.153 4.180 4.340 -0.011 0.000 0.372 85 R C 1.114 177.434 176.300 0.033 0.000 0.292 85 R CA 0.188 56.317 56.100 0.048 0.000 1.200 85 R CB -1.081 29.240 30.300 0.035 0.000 1.259 85 R HN 0.935 nan 8.270 nan 0.000 0.452 86 G N 0.680 109.492 108.800 0.019 0.000 2.432 86 G HA2 -0.299 3.655 3.960 -0.011 0.000 0.219 86 G HA3 -0.299 3.655 3.960 -0.011 0.000 0.219 86 G C 1.038 175.925 174.900 -0.020 0.000 1.135 86 G CA 1.217 46.316 45.100 -0.002 0.000 0.767 86 G HN 0.705 nan 8.290 nan 0.000 0.550 87 E N 0.366 120.560 120.200 -0.010 0.000 2.051 87 E HA -0.195 4.148 4.350 -0.011 0.000 0.192 87 E C 2.243 178.828 176.600 -0.026 0.000 0.991 87 E CA 1.365 57.756 56.400 -0.016 0.000 0.799 87 E CB -0.239 29.461 29.700 -0.001 0.000 0.748 87 E HN 0.622 nan 8.360 nan 0.000 0.449 88 E N 0.456 120.651 120.200 -0.007 0.000 2.077 88 E HA -0.260 4.083 4.350 -0.011 0.000 0.193 88 E C 2.070 178.614 176.600 -0.093 0.000 0.989 88 E CA 1.334 57.724 56.400 -0.017 0.000 0.800 88 E CB -0.059 29.673 29.700 0.053 0.000 0.746 88 E HN 0.322 nan 8.360 nan 0.000 0.452 89 E N 0.205 120.362 120.200 -0.071 0.000 2.058 89 E HA -0.241 4.103 4.350 -0.011 0.000 0.194 89 E C 1.635 178.112 176.600 -0.204 0.000 0.997 89 E CA 1.730 58.058 56.400 -0.120 0.000 0.801 89 E CB 0.013 29.672 29.700 -0.069 0.000 0.746 89 E HN 0.297 nan 8.360 nan 0.000 0.450 90 D N 0.102 120.411 120.400 -0.152 0.000 2.104 90 D HA -0.173 4.460 4.640 -0.011 0.000 0.194 90 D C 2.098 178.297 176.300 -0.168 0.000 0.994 90 D CA 0.999 54.904 54.000 -0.159 0.000 0.830 90 D CB -0.292 40.447 40.800 -0.103 0.000 0.959 90 D HN 0.206 nan 8.370 nan 0.000 0.452 91 R N 0.361 120.776 120.500 -0.143 0.000 2.081 91 R HA -0.071 4.262 4.340 -0.011 0.000 0.235 91 R C 2.429 178.596 176.300 -0.222 0.000 1.131 91 R CA 0.754 56.772 56.100 -0.137 0.000 0.960 91 R CB -0.424 29.825 30.300 -0.086 0.000 0.856 91 R HN 0.107 nan 8.270 nan 0.000 0.436 92 V N 0.826 120.536 119.914 -0.341 0.000 2.453 92 V HA -0.187 3.926 4.120 -0.011 0.000 0.247 92 V C 2.249 178.141 176.094 -0.336 0.000 1.048 92 V CA 1.482 63.474 62.300 -0.514 0.000 1.049 92 V CB -0.477 30.893 31.823 -0.755 0.000 0.672 92 V HN 0.281 nan 8.190 nan 0.000 0.457 93 R N 0.338 120.614 120.500 -0.373 0.000 2.105 93 R HA -0.145 4.189 4.340 -0.011 0.000 0.239 93 R C 2.382 178.558 176.300 -0.207 0.000 1.135 93 R CA 1.540 57.395 56.100 -0.407 0.000 0.967 93 R CB -0.744 29.266 30.300 -0.483 0.000 0.861 93 R HN 0.591 nan 8.270 nan 0.000 0.442 94 G N 0.324 109.020 108.800 -0.174 0.000 2.471 94 G HA2 -0.160 3.793 3.960 -0.011 0.000 0.219 94 G HA3 -0.160 3.793 3.960 -0.011 0.000 0.219 94 G C 1.264 176.120 174.900 -0.072 0.000 1.125 94 G CA 0.222 45.259 45.100 -0.105 0.000 0.775 94 G HN 0.174 nan 8.290 nan 0.000 0.548 95 L N -0.322 120.845 121.223 -0.092 0.000 2.558 95 L HA 0.180 4.514 4.340 -0.011 0.000 0.225 95 L C 0.535 177.405 176.870 -0.001 0.000 1.128 95 L CA 0.023 54.837 54.840 -0.044 0.000 0.868 95 L CB -0.247 41.766 42.059 -0.077 0.000 1.006 95 L HN 0.272 nan 8.230 nan 0.000 0.454 96 E N 0.168 120.366 120.200 -0.003 0.000 2.240 96 E HA -0.237 4.106 4.350 -0.011 0.000 0.194 96 E C 1.010 177.649 176.600 0.066 0.000 1.385 96 E CA 0.424 56.846 56.400 0.037 0.000 0.686 96 E CB -1.060 28.657 29.700 0.029 0.000 1.125 96 E HN 0.564 nan 8.360 nan 0.000 0.359 97 T N -2.720 111.884 114.554 0.083 0.000 3.088 97 T HA 0.212 4.556 4.350 -0.011 0.000 0.259 97 T C 1.583 176.352 174.700 0.114 0.000 1.122 97 T CA 0.597 62.769 62.100 0.120 0.000 1.095 97 T CB 0.516 69.463 68.868 0.131 0.000 0.930 97 T HN 0.916 nan 8.240 nan 0.000 0.508 98 G N 1.158 110.010 108.800 0.088 0.000 2.157 98 G HA2 -0.050 3.904 3.960 -0.011 0.000 0.248 98 G HA3 -0.050 3.904 3.960 -0.011 0.000 0.248 98 G C 0.314 175.226 174.900 0.020 0.000 0.979 98 G CA -0.056 45.080 45.100 0.059 0.000 0.650 98 G HN 1.180 nan 8.290 nan 0.000 0.529 99 A N 0.013 122.818 122.820 -0.026 0.000 2.425 99 A HA 0.532 4.846 4.320 -0.011 0.000 0.242 99 A C 1.224 178.684 177.584 -0.207 0.000 1.077 99 A CA 0.806 52.736 52.037 -0.179 0.000 0.781 99 A CB 0.320 19.061 19.000 -0.431 0.000 1.020 99 A HN 0.226 nan 8.150 nan 0.000 0.494 100 D N -0.401 119.884 120.400 -0.193 0.000 2.213 100 D HA 0.021 4.655 4.640 -0.011 0.000 0.205 100 D C -0.024 176.188 176.300 -0.146 0.000 0.961 100 D CA 1.219 55.145 54.000 -0.122 0.000 0.853 100 D CB 0.374 41.129 40.800 -0.076 0.000 0.967 100 D HN 0.636 nan 8.370 nan 0.000 0.496 101 D N -2.039 118.179 120.400 -0.304 0.000 2.768 101 D HA 0.261 4.894 4.640 -0.011 0.000 0.327 101 D C -1.678 174.302 176.300 -0.533 0.000 1.302 101 D CA -0.536 53.329 54.000 -0.224 0.000 0.897 101 D CB 1.096 41.853 40.800 -0.071 0.000 1.420 101 D HN -0.193 nan 8.370 nan 0.000 0.494 102 Y N -0.346 119.928 120.300 -0.043 0.000 2.534 102 Y HA 0.632 5.176 4.550 -0.011 0.000 0.345 102 Y C -0.619 175.250 175.900 -0.052 0.000 1.031 102 Y CA -0.920 57.153 58.100 -0.046 0.000 1.022 102 Y CB 2.291 40.723 38.460 -0.048 0.000 1.292 102 Y HN 0.247 nan 8.280 nan 0.000 0.459 103 I N 1.210 121.831 120.570 0.085 0.000 2.656 103 I HA 0.497 4.661 4.170 -0.011 0.000 0.292 103 I C -1.116 175.056 176.117 0.093 0.000 1.144 103 I CA -0.201 61.117 61.300 0.030 0.000 1.038 103 I CB 2.124 40.042 38.000 -0.136 0.000 1.244 103 I HN 0.669 nan 8.210 nan 0.000 0.420 104 T N 5.967 120.606 114.554 0.140 0.000 2.895 104 T HA 0.477 4.821 4.350 -0.011 0.000 0.283 104 T C -0.629 174.244 174.700 0.289 0.000 1.014 104 T CA -0.582 61.622 62.100 0.174 0.000 1.037 104 T CB 0.879 69.811 68.868 0.106 0.000 1.006 104 T HN 0.492 nan 8.240 nan 0.000 0.468 105 K N 4.346 124.900 120.400 0.257 0.000 2.143 105 K HA 0.432 4.746 4.320 -0.011 0.000 0.272 105 K C -2.285 174.345 176.600 0.051 0.000 1.001 105 K CA -1.777 54.618 56.287 0.179 0.000 0.915 105 K CB 0.948 33.532 32.500 0.139 0.000 1.047 105 K HN 0.435 nan 8.250 nan 0.000 0.458 106 P HA 0.146 nan 4.420 nan 0.000 0.278 106 P C -1.071 176.169 177.300 -0.100 0.000 1.238 106 P CA -0.316 62.666 63.100 -0.196 0.000 0.794 106 P CB 0.384 31.975 31.700 -0.182 0.000 0.955 107 F N -1.133 118.827 119.950 0.018 0.000 2.561 107 F HA 0.661 5.183 4.527 -0.009 0.000 0.321 107 F C 0.328 176.140 175.800 0.020 0.000 1.065 107 F CA -1.335 56.676 58.000 0.018 0.000 0.934 107 F CB 0.811 39.821 39.000 0.017 0.000 1.215 107 F HN 0.278 nan 8.300 nan 0.000 0.471 108 S N 0.250 116.097 115.700 0.246 0.000 2.601 108 S HA 0.384 4.848 4.470 -0.011 0.000 0.271 108 S C -2.121 172.632 174.600 0.255 0.000 1.305 108 S CA -0.976 57.328 58.200 0.172 0.000 1.022 108 S CB 1.265 64.532 63.200 0.111 0.000 0.940 108 S HN 0.551 nan 8.310 nan 0.000 0.525 109 P HA -0.109 nan 4.420 nan 0.000 0.216 109 P C 1.395 178.767 177.300 0.121 0.000 1.150 109 P CA 1.167 64.372 63.100 0.176 0.000 0.837 109 P CB 0.078 31.865 31.700 0.144 0.000 0.786 110 K N 0.320 120.781 120.400 0.100 0.000 2.026 110 K HA -0.212 4.101 4.320 -0.011 0.000 0.208 110 K C 2.174 178.809 176.600 0.059 0.000 1.048 110 K CA 1.578 57.908 56.287 0.072 0.000 0.929 110 K CB -0.288 32.249 32.500 0.061 0.000 0.713 110 K HN 0.020 nan 8.250 nan 0.000 0.439 111 E N 0.364 120.608 120.200 0.074 0.000 2.072 111 E HA -0.198 4.146 4.350 -0.011 0.000 0.191 111 E C 2.090 178.684 176.600 -0.011 0.000 0.985 111 E CA 0.868 57.297 56.400 0.048 0.000 0.801 111 E CB -0.056 29.692 29.700 0.080 0.000 0.750 111 E HN 0.263 nan 8.360 nan 0.000 0.452 112 L N 0.391 121.600 121.223 -0.024 0.000 2.012 112 L HA -0.172 4.161 4.340 -0.011 0.000 0.210 112 L C 2.219 179.008 176.870 -0.136 0.000 1.073 112 L CA 1.552 56.287 54.840 -0.174 0.000 0.748 112 L CB -0.517 41.434 42.059 -0.181 0.000 0.891 112 L HN 0.051 nan 8.230 nan 0.000 0.431 113 V N -0.061 119.821 119.914 -0.052 0.000 2.427 113 V HA -0.211 3.903 4.120 -0.011 0.000 0.248 113 V C 2.779 178.872 176.094 -0.002 0.000 1.051 113 V CA 1.415 63.700 62.300 -0.024 0.000 1.048 113 V CB -1.296 30.567 31.823 0.067 0.000 0.666 113 V HN 0.609 nan 8.190 nan 0.000 0.456 114 A N 0.222 123.046 122.820 0.005 0.000 1.877 114 A HA -0.203 4.111 4.320 -0.011 0.000 0.216 114 A C 2.403 179.983 177.584 -0.008 0.000 1.186 114 A CA 1.609 53.653 52.037 0.013 0.000 0.620 114 A CB -0.443 18.568 19.000 0.017 0.000 0.822 114 A HN 0.450 nan 8.150 nan 0.000 0.443 115 R N -0.567 119.910 120.500 -0.038 0.000 2.066 115 R HA -0.036 4.297 4.340 -0.011 0.000 0.232 115 R C 2.093 178.353 176.300 -0.068 0.000 1.131 115 R CA 1.493 57.562 56.100 -0.052 0.000 0.955 115 R CB -0.705 29.548 30.300 -0.078 0.000 0.851 115 R HN 0.597 nan 8.270 nan 0.000 0.432 116 I N 1.258 121.762 120.570 -0.111 0.000 2.179 116 I HA -0.289 3.874 4.170 -0.011 0.000 0.242 116 I C 2.397 178.495 176.117 -0.032 0.000 1.088 116 I CA 1.480 62.700 61.300 -0.132 0.000 1.357 116 I CB -0.246 37.573 38.000 -0.302 0.000 1.051 116 I HN 0.144 nan 8.210 nan 0.000 0.409 117 K N 0.779 121.194 120.400 0.024 0.000 2.032 117 K HA -0.203 4.110 4.320 -0.011 0.000 0.209 117 K C 2.252 178.878 176.600 0.043 0.000 1.048 117 K CA 1.679 58.016 56.287 0.083 0.000 0.927 117 K CB -0.320 32.237 32.500 0.094 0.000 0.712 117 K HN 0.338 nan 8.250 nan 0.000 0.441 118 A N 1.189 124.020 122.820 0.019 0.000 1.902 118 A HA -0.144 4.170 4.320 -0.011 0.000 0.217 118 A C 2.392 179.981 177.584 0.007 0.000 1.181 118 A CA 1.938 53.983 52.037 0.013 0.000 0.623 118 A CB -0.834 18.171 19.000 0.007 0.000 0.818 118 A HN 0.232 nan 8.150 nan 0.000 0.443 119 V N -2.853 117.058 119.914 -0.004 0.000 2.548 119 V HA -0.191 3.923 4.120 -0.011 0.000 0.249 119 V C 2.254 178.350 176.094 0.003 0.000 1.055 119 V CA 2.052 64.347 62.300 -0.010 0.000 1.065 119 V CB -0.914 30.890 31.823 -0.032 0.000 0.681 119 V HN 0.491 nan 8.190 nan 0.000 0.462 120 M N 0.014 119.625 119.600 0.018 0.000 2.254 120 M HA -0.023 4.450 4.480 -0.011 0.000 0.265 120 M C 2.528 178.846 176.300 0.030 0.000 1.066 120 M CA 1.978 57.299 55.300 0.035 0.000 1.123 120 M CB -0.436 32.210 32.600 0.077 0.000 1.388 120 M HN 0.321 nan 8.290 nan 0.000 0.425 121 R N 1.455 121.972 120.500 0.028 0.000 2.075 121 R HA -0.138 4.196 4.340 -0.011 0.000 0.232 121 R C 2.183 178.490 176.300 0.012 0.000 1.126 121 R CA 1.634 57.746 56.100 0.021 0.000 0.963 121 R CB 0.011 30.324 30.300 0.021 0.000 0.858 121 R HN 0.408 nan 8.270 nan 0.000 0.435 122 R N -0.081 120.424 120.500 0.009 0.000 2.280 122 R HA 0.211 4.545 4.340 -0.011 0.000 0.195 122 R C 0.474 176.774 176.300 0.001 0.000 0.935 122 R CA 0.363 56.466 56.100 0.004 0.000 1.033 122 R CB -0.569 29.734 30.300 0.004 0.000 0.964 122 R HN 0.081 nan 8.270 nan 0.000 0.489 123 I N 0.000 120.572 120.570 0.003 0.000 2.984 123 I HA 0.000 4.164 4.170 -0.011 0.000 0.288 123 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 123 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 123 I HN 0.000 nan 8.210 nan 0.000 0.494