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 1cr5_1_B DATA FIRST_RESID 23 DATA SEQUENCE DTRTRHLKVS NCPNNSYALA NVAAVSPNDF PNNIYIIIDN LFVFTTRHSN DATA SEQUENCE DIPPGTIGFN GNQRTWGGWS LNQDVQAKAF DLFKYSGKQS YLGSIDIDIS DATA SEQUENCE FRAXXXXXXX XXDQDELAKQ FVRCYESQIF SPTQYLIMEF QGHFFDLKIR DATA SEQUENCE NVQAIDLGDI EPTSAVATGI ETKGILTKQT QINFF 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.351 176.300 0.085 0.000 2.045 23 D CA 0.000 54.043 54.000 0.071 0.000 0.868 23 D CB 0.000 40.849 40.800 0.083 0.000 0.688 24 T N 1.301 115.895 114.554 0.067 0.000 3.040 24 T HA 0.131 4.482 4.350 0.002 0.000 0.266 24 T C 0.794 175.534 174.700 0.067 0.000 1.005 24 T CA -0.386 61.757 62.100 0.072 0.000 0.906 24 T CB 0.156 69.057 68.868 0.055 0.000 1.082 24 T HN 0.230 nan 8.240 nan 0.000 0.531 25 R N 3.203 123.733 120.500 0.050 0.000 2.480 25 R HA 0.072 4.413 4.340 0.002 0.000 0.303 25 R C -0.158 176.163 176.300 0.035 0.000 0.985 25 R CA 0.533 56.650 56.100 0.029 0.000 1.051 25 R CB 0.165 30.462 30.300 -0.005 0.000 0.935 25 R HN 0.082 nan 8.270 nan 0.000 0.410 26 T N 4.219 118.795 114.554 0.036 0.000 2.780 26 T HA 0.274 4.625 4.350 0.002 0.000 0.294 26 T C -0.192 174.485 174.700 -0.037 0.000 0.949 26 T CA -0.733 61.380 62.100 0.021 0.000 1.074 26 T CB 0.428 69.292 68.868 -0.008 0.000 0.910 26 T HN 0.573 nan 8.240 nan 0.000 0.501 27 R N 3.319 123.791 120.500 -0.046 0.000 2.459 27 R HA 0.411 4.752 4.340 0.002 0.000 0.281 27 R C -0.038 176.176 176.300 -0.144 0.000 1.050 27 R CA -0.391 55.653 56.100 -0.092 0.000 1.055 27 R CB 0.377 30.565 30.300 -0.186 0.000 1.045 27 R HN 0.657 nan 8.270 nan 0.000 0.495 28 H N 3.037 122.099 119.070 -0.013 0.000 2.551 28 H HA 0.405 4.962 4.556 0.001 0.000 0.321 28 H C -0.608 174.702 175.328 -0.029 0.000 1.028 28 H CA -0.371 55.671 56.048 -0.010 0.000 1.215 28 H CB 0.924 30.678 29.762 -0.014 0.000 1.414 28 H HN 0.224 nan 8.280 nan 0.000 0.480 29 L N 2.439 123.680 121.223 0.029 0.000 2.371 29 L HA 0.448 4.789 4.340 0.002 0.000 0.262 29 L C -0.096 176.742 176.870 -0.052 0.000 1.006 29 L CA -0.963 53.866 54.840 -0.019 0.000 0.818 29 L CB 2.632 44.666 42.059 -0.042 0.000 1.354 29 L HN 0.295 nan 8.230 nan 0.000 0.415 30 K N 1.131 121.494 120.400 -0.060 0.000 2.183 30 K HA 0.473 4.794 4.320 0.002 0.000 0.274 30 K C -0.874 175.667 176.600 -0.098 0.000 1.009 30 K CA -0.715 55.533 56.287 -0.064 0.000 0.888 30 K CB 2.238 34.714 32.500 -0.041 0.000 1.078 30 K HN 0.230 nan 8.250 nan 0.000 0.459 31 V N 2.983 122.842 119.914 -0.092 0.000 2.572 31 V HA 0.054 4.175 4.120 0.002 0.000 0.291 31 V C 0.284 176.359 176.094 -0.032 0.000 1.039 31 V CA 0.075 62.336 62.300 -0.066 0.000 1.055 31 V CB 0.896 32.722 31.823 0.006 0.000 0.969 31 V HN 0.955 nan 8.190 nan 0.000 0.482 32 S N 3.418 119.084 115.700 -0.057 0.000 2.599 32 S HA 0.533 5.004 4.470 0.002 0.000 0.287 32 S C -0.718 173.863 174.600 -0.032 0.000 1.105 32 S CA -1.014 57.157 58.200 -0.048 0.000 0.899 32 S CB 1.684 64.831 63.200 -0.089 0.000 1.100 32 S HN 0.637 nan 8.310 nan 0.000 0.482 33 N N -0.079 118.613 118.700 -0.013 0.000 2.530 33 N HA 0.315 5.056 4.740 0.002 0.000 0.273 33 N C -1.142 174.339 175.510 -0.048 0.000 1.173 33 N CA -0.269 52.782 53.050 0.002 0.000 0.967 33 N CB 1.051 39.547 38.487 0.015 0.000 1.109 33 N HN 0.776 nan 8.380 nan 0.000 0.453 34 C N 7.230 126.506 119.300 -0.041 0.000 3.164 34 C HA 0.492 4.953 4.460 0.002 0.000 0.250 34 C C -1.674 173.302 174.990 -0.024 0.000 1.151 34 C CA -1.248 57.714 59.018 -0.095 0.000 1.449 34 C CB 0.203 27.841 27.740 -0.169 0.000 1.825 34 C HN 0.730 nan 8.230 nan 0.000 0.478 35 P HA -0.003 nan 4.420 nan 0.000 0.251 35 P C 0.207 177.527 177.300 0.034 0.000 1.223 35 P CA 0.447 63.555 63.100 0.014 0.000 0.796 35 P CB -0.110 31.602 31.700 0.019 0.000 1.068 36 N N 2.342 121.074 118.700 0.053 0.000 2.447 36 N HA -0.053 4.688 4.740 0.002 0.000 0.263 36 N C 0.954 176.550 175.510 0.142 0.000 1.226 36 N CA 0.078 53.194 53.050 0.109 0.000 0.906 36 N CB 0.511 39.091 38.487 0.155 0.000 1.060 36 N HN -0.057 nan 8.380 nan 0.000 0.468 37 N N 2.530 121.285 118.700 0.092 0.000 2.334 37 N HA -0.155 4.586 4.740 0.002 0.000 0.187 37 N C 1.146 176.687 175.510 0.052 0.000 1.016 37 N CA 1.008 54.090 53.050 0.053 0.000 0.879 37 N CB -0.357 38.169 38.487 0.066 0.000 0.965 37 N HN 0.310 nan 8.380 nan 0.000 0.438 38 S N -0.732 115.005 115.700 0.062 0.000 2.447 38 S HA -0.008 4.463 4.470 0.002 0.000 0.233 38 S C 0.739 175.203 174.600 -0.226 0.000 1.006 38 S CA 0.739 58.882 58.200 -0.096 0.000 0.957 38 S CB -0.230 62.865 63.200 -0.174 0.000 0.773 38 S HN 0.487 nan 8.310 nan 0.000 0.507 39 Y N 0.069 120.372 120.300 0.006 0.000 2.472 39 Y HA 0.421 4.972 4.550 0.002 0.000 0.288 39 Y C 2.445 178.356 175.900 0.019 0.000 1.154 39 Y CA 0.043 58.148 58.100 0.009 0.000 1.238 39 Y CB -1.032 37.420 38.460 -0.012 0.000 1.287 39 Y HN 0.141 nan 8.280 nan 0.000 0.524 40 A N 0.097 123.023 122.820 0.178 0.000 1.986 40 A HA -0.171 4.150 4.320 0.002 0.000 0.220 40 A C 1.686 179.291 177.584 0.034 0.000 1.171 40 A CA 1.889 53.969 52.037 0.072 0.000 0.640 40 A CB -0.753 18.244 19.000 -0.005 0.000 0.811 40 A HN 0.361 nan 8.150 nan 0.000 0.451 41 L N -1.898 119.345 121.223 0.033 0.000 2.585 41 L HA 0.297 4.638 4.340 0.002 0.000 0.226 41 L C 2.296 179.281 176.870 0.191 0.000 1.113 41 L CA 1.020 55.898 54.840 0.063 0.000 0.876 41 L CB -0.372 41.694 42.059 0.011 0.000 1.072 41 L HN 0.338 nan 8.230 nan 0.000 0.468 42 A N -0.867 122.054 122.820 0.169 0.000 2.275 42 A HA 0.092 4.413 4.320 0.002 0.000 0.212 42 A C 0.970 178.756 177.584 0.337 0.000 1.201 42 A CA 0.195 52.361 52.037 0.216 0.000 0.843 42 A CB -0.634 18.402 19.000 0.060 0.000 0.873 42 A HN 0.433 nan 8.150 nan 0.000 0.492 43 N N -0.762 118.101 118.700 0.273 0.000 2.688 43 N HA -0.153 4.588 4.740 0.002 0.000 0.258 43 N C -0.222 175.428 175.510 0.233 0.000 1.016 43 N CA 0.890 54.057 53.050 0.194 0.000 0.747 43 N CB -1.698 36.772 38.487 -0.029 0.000 0.895 43 N HN 0.952 nan 8.380 nan 0.000 0.543 44 V N -2.751 117.296 119.914 0.222 0.000 3.158 44 V HA 0.997 5.118 4.120 0.002 0.000 0.315 44 V C 0.199 176.370 176.094 0.128 0.000 1.148 44 V CA -0.668 61.751 62.300 0.198 0.000 1.042 44 V CB 1.967 33.873 31.823 0.137 0.000 1.101 44 V HN 0.438 nan 8.190 nan 0.000 0.448 45 A N 1.194 124.034 122.820 0.033 0.000 2.256 45 A HA 0.872 5.193 4.320 0.002 0.000 0.317 45 A C 0.324 177.773 177.584 -0.226 0.000 1.318 45 A CA -0.094 51.770 52.037 -0.287 0.000 0.894 45 A CB 0.186 19.056 19.000 -0.218 0.000 1.165 45 A HN 2.082 nan 8.150 nan 0.000 0.525 46 A N 2.667 125.306 122.820 -0.301 0.000 2.451 46 A HA 0.537 4.858 4.320 0.002 0.000 0.266 46 A C 0.395 177.860 177.584 -0.197 0.000 1.119 46 A CA 0.255 52.195 52.037 -0.161 0.000 0.786 46 A CB -0.427 18.365 19.000 -0.347 0.000 1.061 46 A HN 2.022 nan 8.150 nan 0.000 0.503 47 V N 0.617 120.514 119.914 -0.027 0.000 3.102 47 V HA 0.829 4.950 4.120 0.002 0.000 0.312 47 V C 0.197 176.321 176.094 0.050 0.000 1.135 47 V CA -0.474 61.837 62.300 0.020 0.000 1.022 47 V CB 1.414 33.334 31.823 0.162 0.000 1.056 47 V HN 0.939 nan 8.190 nan 0.000 0.436 48 S N 1.634 117.332 115.700 -0.002 0.000 2.565 48 S HA 0.451 4.922 4.470 0.002 0.000 0.276 48 S C -1.518 172.997 174.600 -0.142 0.000 1.326 48 S CA -0.786 57.370 58.200 -0.073 0.000 1.045 48 S CB 1.132 64.282 63.200 -0.083 0.000 0.918 48 S HN 0.774 nan 8.310 nan 0.000 0.505 49 P HA -0.085 nan 4.420 nan 0.000 0.219 49 P C 0.399 177.536 177.300 -0.272 0.000 1.146 49 P CA 1.065 63.705 63.100 -0.766 0.000 0.808 49 P CB -0.120 31.178 31.700 -0.670 0.000 0.779 50 N N -2.416 116.186 118.700 -0.163 0.000 2.336 50 N HA -0.028 4.713 4.740 0.002 0.000 0.189 50 N C 0.839 176.280 175.510 -0.114 0.000 1.113 50 N CA 0.484 53.471 53.050 -0.105 0.000 0.858 50 N CB -0.541 37.890 38.487 -0.093 0.000 0.970 50 N HN 0.001 nan 8.380 nan 0.000 0.471 51 D N -0.807 119.525 120.400 -0.114 0.000 2.394 51 D HA 0.210 4.851 4.640 0.002 0.000 0.226 51 D C -0.520 175.515 176.300 -0.442 0.000 0.990 51 D CA 0.673 54.526 54.000 -0.245 0.000 0.902 51 D CB 0.567 41.275 40.800 -0.153 0.000 1.038 51 D HN 0.156 nan 8.370 nan 0.000 0.499 52 F N -0.009 119.981 119.950 0.067 0.000 2.654 52 F HA 0.317 4.845 4.527 0.001 0.000 0.308 52 F C -2.188 173.747 175.800 0.225 0.000 1.108 52 F CA -1.989 56.074 58.000 0.105 0.000 0.957 52 F CB 2.785 41.832 39.000 0.079 0.000 1.309 52 F HN -0.324 nan 8.300 nan 0.000 0.446 53 P HA 0.098 nan 4.420 nan 0.000 0.274 53 P C -1.271 175.988 177.300 -0.069 0.000 1.256 53 P CA -0.321 62.919 63.100 0.233 0.000 0.795 53 P CB 0.868 32.646 31.700 0.129 0.000 1.038 54 N N 0.796 119.171 118.700 -0.542 0.000 2.530 54 N HA 0.053 4.794 4.740 0.002 0.000 0.277 54 N C 0.348 175.699 175.510 -0.264 0.000 1.168 54 N CA 0.024 52.691 53.050 -0.637 0.000 0.979 54 N CB -0.283 37.714 38.487 -0.817 0.000 1.141 54 N HN 0.430 nan 8.380 nan 0.000 0.459 55 N N 0.387 118.968 118.700 -0.197 0.000 2.725 55 N HA -0.195 4.546 4.740 0.002 0.000 0.251 55 N C -1.297 174.095 175.510 -0.198 0.000 1.031 55 N CA 1.305 54.261 53.050 -0.158 0.000 0.720 55 N CB -1.399 37.006 38.487 -0.137 0.000 0.930 55 N HN 0.560 nan 8.380 nan 0.000 0.543 56 I N -4.040 116.422 120.570 -0.182 0.000 3.108 56 I HA 0.578 4.749 4.170 0.002 0.000 0.312 56 I C -0.420 175.596 176.117 -0.169 0.000 1.095 56 I CA -1.266 59.903 61.300 -0.218 0.000 1.000 56 I CB 1.360 39.310 38.000 -0.084 0.000 1.229 56 I HN -0.051 nan 8.210 nan 0.000 0.454 57 Y N 3.394 123.686 120.300 -0.012 0.000 2.304 57 Y HA 0.630 5.181 4.550 0.001 0.000 0.328 57 Y C 0.336 176.223 175.900 -0.022 0.000 1.123 57 Y CA -0.795 57.308 58.100 0.005 0.000 1.218 57 Y CB 1.317 39.838 38.460 0.101 0.000 1.207 57 Y HN 0.465 nan 8.280 nan 0.000 0.495 58 I N 1.871 122.492 120.570 0.086 0.000 2.828 58 I HA 0.663 4.834 4.170 0.002 0.000 0.302 58 I C -1.562 174.534 176.117 -0.034 0.000 1.101 58 I CA -1.195 60.061 61.300 -0.074 0.000 1.031 58 I CB 2.679 40.405 38.000 -0.458 0.000 1.231 58 I HN 0.622 nan 8.210 nan 0.000 0.427 59 I N 4.528 125.082 120.570 -0.026 0.000 2.465 59 I HA 0.525 4.696 4.170 0.002 0.000 0.291 59 I C -1.442 174.704 176.117 0.048 0.000 1.014 59 I CA -0.837 60.402 61.300 -0.102 0.000 1.093 59 I CB 1.679 39.553 38.000 -0.209 0.000 1.267 59 I HN 0.522 nan 8.210 nan 0.000 0.431 60 I N 6.825 127.492 120.570 0.161 0.000 2.354 60 I HA 0.352 4.523 4.170 0.002 0.000 0.292 60 I C 0.002 176.309 176.117 0.318 0.000 0.989 60 I CA 0.067 61.514 61.300 0.244 0.000 1.188 60 I CB 1.037 39.221 38.000 0.307 0.000 1.342 60 I HN 0.550 nan 8.210 nan 0.000 0.457 61 D N 4.438 124.960 120.400 0.204 0.000 2.837 61 D HA -0.284 4.357 4.640 0.002 0.000 0.230 61 D C 0.287 176.634 176.300 0.079 0.000 1.152 61 D CA 1.079 55.197 54.000 0.197 0.000 0.736 61 D CB -1.491 39.545 40.800 0.392 0.000 1.084 61 D HN 0.924 nan 8.370 nan 0.000 0.429 62 N N -2.038 116.672 118.700 0.018 0.000 2.741 62 N HA -0.271 4.470 4.740 0.002 0.000 0.251 62 N C 0.770 176.158 175.510 -0.203 0.000 1.112 62 N CA 1.021 54.040 53.050 -0.051 0.000 0.750 62 N CB -0.689 37.793 38.487 -0.009 0.000 1.119 62 N HN 0.424 nan 8.380 nan 0.000 0.561 63 L N -2.263 118.732 121.223 -0.379 0.000 2.718 63 L HA 0.298 4.639 4.340 0.002 0.000 0.247 63 L C -0.440 175.802 176.870 -1.045 0.000 1.028 63 L CA 0.020 54.379 54.840 -0.803 0.000 1.031 63 L CB 0.307 41.608 42.059 -1.263 0.000 1.910 63 L HN -0.060 nan 8.230 nan 0.000 0.526 64 F N 1.421 121.124 119.950 -0.413 0.000 2.391 64 F HA 0.444 4.972 4.527 0.002 0.000 0.359 64 F C 0.025 175.529 175.800 -0.495 0.000 1.122 64 F CA -0.853 56.772 58.000 -0.625 0.000 1.120 64 F CB 0.900 39.496 39.000 -0.674 0.000 1.142 64 F HN -0.384 nan 8.300 nan 0.000 0.483 65 V N 4.852 124.449 119.914 -0.529 0.000 2.427 65 V HA 0.482 4.603 4.120 0.002 0.000 0.286 65 V C -0.386 175.370 176.094 -0.563 0.000 1.034 65 V CA -0.726 61.229 62.300 -0.576 0.000 0.893 65 V CB 1.022 32.316 31.823 -0.882 0.000 0.982 65 V HN 0.549 nan 8.190 nan 0.000 0.452 66 F N 0.823 120.769 119.950 -0.007 0.000 2.629 66 F HA 0.551 5.079 4.527 0.001 0.000 0.316 66 F C 0.427 176.276 175.800 0.081 0.000 1.081 66 F CA -0.768 57.275 58.000 0.071 0.000 0.954 66 F CB 2.120 41.256 39.000 0.227 0.000 1.337 66 F HN 0.245 nan 8.300 nan 0.000 0.474 67 T N 0.699 115.431 114.554 0.297 0.000 2.837 67 T HA 0.431 4.782 4.350 0.002 0.000 0.285 67 T C -0.018 174.745 174.700 0.106 0.000 0.984 67 T CA -0.660 61.541 62.100 0.168 0.000 1.049 67 T CB 0.970 69.900 68.868 0.103 0.000 0.947 67 T HN 0.699 nan 8.240 nan 0.000 0.472 68 T N 1.305 115.864 114.554 0.009 0.000 2.882 68 T HA 0.591 4.942 4.350 0.002 0.000 0.287 68 T C -0.141 174.552 174.700 -0.013 0.000 1.014 68 T CA -0.967 61.124 62.100 -0.014 0.000 1.049 68 T CB 0.954 69.789 68.868 -0.054 0.000 1.001 68 T HN 0.621 nan 8.240 nan 0.000 0.525 69 R N 0.888 121.411 120.500 0.037 0.000 2.515 69 R HA 0.271 4.612 4.340 0.002 0.000 0.291 69 R C -0.829 175.591 176.300 0.199 0.000 1.046 69 R CA -0.577 55.563 56.100 0.066 0.000 0.914 69 R CB 1.011 31.364 30.300 0.089 0.000 1.191 69 R HN 0.933 nan 8.270 nan 0.000 0.435 70 H N 1.127 120.250 119.070 0.090 0.000 2.871 70 H HA 0.150 4.707 4.556 0.001 0.000 0.355 70 H C -0.331 175.094 175.328 0.162 0.000 1.092 70 H CA 0.494 56.598 56.048 0.093 0.000 1.420 70 H CB 1.305 31.103 29.762 0.060 0.000 1.400 70 H HN 0.425 nan 8.280 nan 0.000 0.604 71 S N 1.591 117.419 115.700 0.213 0.000 2.572 71 S HA 0.125 4.596 4.470 0.002 0.000 0.274 71 S C 0.118 174.735 174.600 0.028 0.000 1.150 71 S CA -1.000 57.290 58.200 0.151 0.000 0.944 71 S CB 0.938 64.127 63.200 -0.018 0.000 1.071 71 S HN 0.647 nan 8.310 nan 0.000 0.479 72 N N 2.530 121.250 118.700 0.034 0.000 2.422 72 N HA 0.070 4.811 4.740 0.002 0.000 0.181 72 N C -0.240 175.253 175.510 -0.028 0.000 1.080 72 N CA 0.445 53.489 53.050 -0.010 0.000 0.893 72 N CB 0.162 38.652 38.487 0.005 0.000 0.973 72 N HN 0.645 nan 8.380 nan 0.000 0.456 73 D N 0.447 120.825 120.400 -0.036 0.000 2.427 73 D HA 0.150 4.791 4.640 0.002 0.000 0.224 73 D C 0.091 176.333 176.300 -0.096 0.000 1.157 73 D CA 0.015 53.980 54.000 -0.059 0.000 0.828 73 D CB 1.056 41.824 40.800 -0.053 0.000 0.974 73 D HN 0.238 nan 8.370 nan 0.000 0.498 74 I N 1.458 121.966 120.570 -0.103 0.000 2.410 74 I HA 0.264 4.435 4.170 0.002 0.000 0.286 74 I C -2.619 173.441 176.117 -0.095 0.000 1.009 74 I CA -2.525 58.701 61.300 -0.122 0.000 1.111 74 I CB 2.203 40.104 38.000 -0.165 0.000 1.262 74 I HN -0.365 nan 8.210 nan 0.000 0.443 75 P HA 0.077 nan 4.420 nan 0.000 0.260 75 P C -2.504 174.753 177.300 -0.072 0.000 1.172 75 P CA -0.499 62.559 63.100 -0.070 0.000 0.760 75 P CB -0.209 31.453 31.700 -0.063 0.000 0.773 76 P HA 0.069 nan 4.420 nan 0.000 0.263 76 P C 0.967 178.230 177.300 -0.062 0.000 1.195 76 P CA 1.300 64.359 63.100 -0.069 0.000 0.762 76 P CB 0.151 31.811 31.700 -0.067 0.000 0.799 77 G N 1.587 110.349 108.800 -0.063 0.000 2.192 77 G HA2 -0.149 3.812 3.960 0.002 0.000 0.193 77 G HA3 -0.149 3.812 3.960 0.002 0.000 0.193 77 G C 0.194 175.060 174.900 -0.055 0.000 0.999 77 G CA 0.156 45.225 45.100 -0.051 0.000 0.659 77 G HN 0.781 nan 8.290 nan 0.000 0.503 78 T N -1.605 112.904 114.554 -0.075 0.000 2.930 78 T HA 0.803 5.154 4.350 0.002 0.000 0.290 78 T C -0.447 174.165 174.700 -0.146 0.000 1.052 78 T CA -0.526 61.513 62.100 -0.102 0.000 1.017 78 T CB 2.968 71.774 68.868 -0.103 0.000 1.137 78 T HN 1.090 nan 8.240 nan 0.000 0.511 79 I N 0.704 121.142 120.570 -0.220 0.000 2.534 79 I HA 0.646 4.817 4.170 0.002 0.000 0.288 79 I C -0.130 175.673 176.117 -0.524 0.000 1.077 79 I CA -0.747 60.325 61.300 -0.381 0.000 1.051 79 I CB 1.492 39.237 38.000 -0.424 0.000 1.234 79 I HN 1.009 nan 8.210 nan 0.000 0.425 80 G N 6.610 115.057 108.800 -0.587 0.000 2.348 80 G HA2 0.634 4.595 3.960 0.002 0.000 0.312 80 G HA3 0.634 4.595 3.960 0.002 0.000 0.312 80 G C -1.443 173.061 174.900 -0.660 0.000 1.126 80 G CA -0.271 44.530 45.100 -0.498 0.000 0.865 80 G HN 0.487 nan 8.290 nan 0.000 0.474 81 F N 0.327 120.203 119.950 -0.124 0.000 2.599 81 F HA 0.321 4.849 4.527 0.001 0.000 0.311 81 F C 0.351 176.135 175.800 -0.027 0.000 1.076 81 F CA -1.208 56.737 58.000 -0.091 0.000 0.937 81 F CB 2.401 41.368 39.000 -0.055 0.000 1.282 81 F HN 0.626 nan 8.300 nan 0.000 0.460 82 N N 0.092 118.923 118.700 0.218 0.000 2.364 82 N HA 0.322 5.063 4.740 0.002 0.000 0.264 82 N C 1.028 176.609 175.510 0.119 0.000 1.263 82 N CA -0.091 53.028 53.050 0.115 0.000 0.959 82 N CB 0.316 38.841 38.487 0.064 0.000 1.204 82 N HN 0.661 nan 8.380 nan 0.000 0.550 83 G N -0.431 108.412 108.800 0.072 0.000 2.440 83 G HA2 -0.331 3.630 3.960 0.002 0.000 0.218 83 G HA3 -0.331 3.630 3.960 0.002 0.000 0.218 83 G C 1.110 176.058 174.900 0.080 0.000 1.154 83 G CA 0.832 45.978 45.100 0.077 0.000 0.767 83 G HN 0.631 nan 8.290 nan 0.000 0.552 84 N N 0.459 119.160 118.700 0.002 0.000 2.142 84 N HA -0.040 4.701 4.740 0.002 0.000 0.186 84 N C 2.373 177.958 175.510 0.125 0.000 1.023 84 N CA 1.121 54.127 53.050 -0.073 0.000 0.852 84 N CB -0.312 37.856 38.487 -0.531 0.000 0.998 84 N HN 0.470 nan 8.380 nan 0.000 0.424 85 Q N 0.137 120.014 119.800 0.127 0.000 2.124 85 Q HA 0.014 4.355 4.340 0.002 0.000 0.202 85 Q C 1.905 177.935 176.000 0.050 0.000 0.977 85 Q CA 0.966 56.891 55.803 0.203 0.000 0.850 85 Q CB -0.021 28.803 28.738 0.143 0.000 0.901 85 Q HN 0.349 nan 8.270 nan 0.000 0.429 86 R N -0.200 120.353 120.500 0.088 0.000 2.092 86 R HA -0.060 4.281 4.340 0.002 0.000 0.231 86 R C 2.275 178.512 176.300 -0.105 0.000 1.119 86 R CA 1.534 57.684 56.100 0.084 0.000 0.970 86 R CB -0.307 30.108 30.300 0.192 0.000 0.864 86 R HN 0.222 nan 8.270 nan 0.000 0.440 87 T N 0.228 114.801 114.554 0.032 0.000 2.746 87 T HA -0.187 4.164 4.350 0.002 0.000 0.267 87 T C 1.165 175.842 174.700 -0.038 0.000 1.039 87 T CA 1.259 63.384 62.100 0.041 0.000 1.142 87 T CB -0.269 68.734 68.868 0.225 0.000 0.866 87 T HN 0.430 nan 8.240 nan 0.000 0.444 88 W N 2.107 123.285 121.300 -0.204 0.000 2.355 88 W HA 0.041 4.703 4.660 0.002 0.000 0.309 88 W C 2.401 178.448 176.519 -0.788 0.000 1.206 88 W CA 0.983 58.151 57.345 -0.296 0.000 1.284 88 W CB -0.959 28.425 29.460 -0.126 0.000 1.145 88 W HN 0.219 nan 8.180 nan 0.000 0.502 89 G N -0.800 106.999 108.800 -1.669 0.000 2.744 89 G HA2 0.197 4.158 3.960 0.002 0.000 0.211 89 G HA3 0.197 4.158 3.960 0.002 0.000 0.211 89 G C 1.281 174.935 174.900 -2.078 0.000 1.143 89 G CA 0.494 43.618 45.100 -3.292 0.000 0.788 89 G HN 0.940 nan 8.290 nan 0.000 0.534 90 G N -1.053 107.102 108.800 -1.074 0.000 2.198 90 G HA2 -0.242 3.719 3.960 0.002 0.000 0.260 90 G HA3 -0.242 3.719 3.960 0.002 0.000 0.260 90 G C 0.118 174.798 174.900 -0.367 0.000 1.025 90 G CA 0.063 44.844 45.100 -0.531 0.000 0.769 90 G HN 0.290 nan 8.290 nan 0.000 0.507 91 W N 1.020 122.226 121.300 -0.157 0.000 2.417 91 W HA 0.683 5.344 4.660 0.001 0.000 0.317 91 W C 0.824 177.320 176.519 -0.038 0.000 1.121 91 W CA -0.672 56.616 57.345 -0.094 0.000 1.208 91 W CB 1.045 30.441 29.460 -0.107 0.000 1.253 91 W HN 0.485 nan 8.180 nan 0.000 0.533 92 S N 1.924 117.750 115.700 0.209 0.000 2.722 92 S HA 0.663 5.134 4.470 0.002 0.000 0.292 92 S C -0.180 174.494 174.600 0.123 0.000 1.135 92 S CA -0.920 57.357 58.200 0.129 0.000 1.003 92 S CB 1.230 64.481 63.200 0.086 0.000 1.067 92 S HN 0.349 nan 8.310 nan 0.000 0.546 93 L N 2.292 123.567 121.223 0.087 0.000 2.525 93 L HA 0.123 4.464 4.340 0.002 0.000 0.278 93 L C 0.800 177.696 176.870 0.044 0.000 1.218 93 L CA 0.128 55.006 54.840 0.063 0.000 0.878 93 L CB -0.477 41.609 42.059 0.045 0.000 1.127 93 L HN 0.847 nan 8.230 nan 0.000 0.492 94 N N 0.328 119.043 118.700 0.025 0.000 2.955 94 N HA -0.239 4.502 4.740 0.002 0.000 0.230 94 N C 0.404 175.923 175.510 0.013 0.000 0.891 94 N CA 1.024 54.080 53.050 0.009 0.000 1.002 94 N CB -0.609 37.884 38.487 0.010 0.000 1.063 94 N HN 0.760 nan 8.380 nan 0.000 0.601 95 Q N 1.818 121.639 119.800 0.035 0.000 2.263 95 Q HA -0.003 4.338 4.340 0.002 0.000 0.289 95 Q C -0.208 175.792 176.000 -0.000 0.000 1.061 95 Q CA 0.393 56.223 55.803 0.044 0.000 0.927 95 Q CB 0.510 29.314 28.738 0.109 0.000 1.154 95 Q HN 0.070 nan 8.270 nan 0.000 0.378 96 D N 2.577 122.988 120.400 0.019 0.000 2.399 96 D HA 0.210 4.851 4.640 0.002 0.000 0.241 96 D C -1.226 175.073 176.300 -0.002 0.000 1.133 96 D CA 0.167 54.179 54.000 0.021 0.000 0.890 96 D CB 1.138 41.976 40.800 0.062 0.000 1.201 96 D HN 0.301 nan 8.370 nan 0.000 0.432 97 V N 2.670 122.562 119.914 -0.036 0.000 3.087 97 V HA 0.226 4.347 4.120 0.002 0.000 0.306 97 V C -1.054 174.991 176.094 -0.083 0.000 1.187 97 V CA -0.685 61.550 62.300 -0.107 0.000 0.999 97 V CB 2.474 34.058 31.823 -0.398 0.000 1.049 97 V HN 0.541 nan 8.190 nan 0.000 0.431 98 Q N 2.296 122.047 119.800 -0.082 0.000 2.307 98 Q HA 0.780 5.121 4.340 0.002 0.000 0.262 98 Q C -0.681 175.291 176.000 -0.047 0.000 0.961 98 Q CA -0.448 55.250 55.803 -0.175 0.000 0.882 98 Q CB 2.042 30.690 28.738 -0.150 0.000 1.264 98 Q HN 0.883 nan 8.270 nan 0.000 0.446 99 A N 3.288 126.108 122.820 -0.001 0.000 2.371 99 A HA 0.721 5.042 4.320 0.002 0.000 0.311 99 A C -1.086 176.669 177.584 0.285 0.000 1.068 99 A CA -0.659 51.468 52.037 0.149 0.000 0.744 99 A CB 1.266 20.417 19.000 0.252 0.000 1.239 99 A HN 0.665 nan 8.150 nan 0.000 0.435 100 K N 1.005 121.537 120.400 0.220 0.000 2.469 100 K HA 0.676 4.997 4.320 0.002 0.000 0.254 100 K C -0.326 176.387 176.600 0.189 0.000 0.939 100 K CA -0.735 55.712 56.287 0.267 0.000 0.812 100 K CB 2.486 35.089 32.500 0.172 0.000 1.301 100 K HN 0.928 nan 8.250 nan 0.000 0.433 101 A N 1.693 124.674 122.820 0.268 0.000 2.531 101 A HA 0.209 4.530 4.320 0.002 0.000 0.236 101 A C -0.867 176.838 177.584 0.203 0.000 1.062 101 A CA 0.397 52.543 52.037 0.182 0.000 0.760 101 A CB -0.176 18.954 19.000 0.216 0.000 0.995 101 A HN 0.584 nan 8.150 nan 0.000 0.501 102 F N 1.752 121.715 119.950 0.022 0.000 2.482 102 F HA 0.455 4.983 4.527 0.002 0.000 0.331 102 F C -0.434 175.383 175.800 0.027 0.000 1.115 102 F CA -1.072 56.923 58.000 -0.008 0.000 0.955 102 F CB 1.790 40.740 39.000 -0.083 0.000 1.136 102 F HN 0.544 nan 8.300 nan 0.000 0.452 103 D N 6.407 126.417 120.400 -0.650 0.000 2.473 103 D HA 0.109 4.750 4.640 0.002 0.000 0.226 103 D C 0.700 176.502 176.300 -0.830 0.000 1.089 103 D CA -0.223 53.504 54.000 -0.456 0.000 0.883 103 D CB 1.154 41.832 40.800 -0.204 0.000 1.029 103 D HN 0.673 nan 8.370 nan 0.000 0.517 104 L N 4.523 125.294 121.223 -0.754 0.000 2.017 104 L HA -0.015 4.326 4.340 0.002 0.000 0.208 104 L C 1.740 178.399 176.870 -0.351 0.000 1.073 104 L CA 1.728 56.190 54.840 -0.630 0.000 0.745 104 L CB -0.661 41.013 42.059 -0.643 0.000 0.894 104 L HN 0.390 nan 8.230 nan 0.000 0.432 105 F N 0.051 119.939 119.950 -0.103 0.000 2.250 105 F HA -0.246 4.281 4.527 0.001 0.000 0.301 105 F C 2.538 178.307 175.800 -0.052 0.000 1.077 105 F CA 1.598 59.567 58.000 -0.052 0.000 1.348 105 F CB -0.395 38.597 39.000 -0.014 0.000 1.040 105 F HN 0.170 nan 8.300 nan 0.000 0.509 106 K N -0.634 119.800 120.400 0.057 0.000 2.262 106 K HA -0.144 4.177 4.320 0.002 0.000 0.200 106 K C 1.996 178.583 176.600 -0.022 0.000 1.049 106 K CA 0.532 56.826 56.287 0.011 0.000 0.979 106 K CB -0.212 32.276 32.500 -0.020 0.000 0.773 106 K HN 0.288 nan 8.250 nan 0.000 0.474 107 Y N 1.430 121.602 120.300 -0.214 0.000 2.114 107 Y HA -0.075 4.476 4.550 0.001 0.000 0.284 107 Y C 1.532 177.393 175.900 -0.065 0.000 1.119 107 Y CA 1.915 59.914 58.100 -0.168 0.000 1.108 107 Y CB 0.044 38.348 38.460 -0.261 0.000 0.995 107 Y HN 0.085 nan 8.280 nan 0.000 0.491 108 S N 0.315 116.046 115.700 0.050 0.000 2.506 108 S HA 0.434 4.905 4.470 0.002 0.000 0.245 108 S C 1.185 175.799 174.600 0.022 0.000 1.088 108 S CA -0.226 57.964 58.200 -0.016 0.000 1.099 108 S CB -0.538 62.745 63.200 0.138 0.000 0.805 108 S HN 0.864 nan 8.310 nan 0.000 0.461 109 G N 4.175 112.989 108.800 0.023 0.000 2.674 109 G HA2 -0.504 3.457 3.960 0.002 0.000 0.375 109 G HA3 -0.504 3.457 3.960 0.002 0.000 0.375 109 G C 1.072 176.038 174.900 0.109 0.000 1.175 109 G CA 1.509 46.645 45.100 0.060 0.000 0.925 109 G HN 0.755 nan 8.290 nan 0.000 0.606 110 K N 0.437 120.886 120.400 0.081 0.000 2.147 110 K HA -0.083 4.238 4.320 0.002 0.000 0.205 110 K C 1.607 178.291 176.600 0.140 0.000 1.049 110 K CA 1.848 58.197 56.287 0.103 0.000 0.936 110 K CB -0.176 32.364 32.500 0.066 0.000 0.722 110 K HN 0.620 nan 8.250 nan 0.000 0.446 111 Q N 1.506 121.373 119.800 0.111 0.000 2.894 111 Q HA 0.218 4.559 4.340 0.002 0.000 0.358 111 Q C -0.028 176.041 176.000 0.115 0.000 1.155 111 Q CA 0.050 55.928 55.803 0.124 0.000 0.960 111 Q CB 0.966 29.753 28.738 0.083 0.000 1.428 111 Q HN 0.131 nan 8.270 nan 0.000 0.437 112 S N -0.001 115.776 115.700 0.129 0.000 2.489 112 S HA 0.050 4.521 4.470 0.002 0.000 0.228 112 S C -0.148 174.298 174.600 -0.256 0.000 0.995 112 S CA 0.367 58.531 58.200 -0.060 0.000 0.934 112 S CB -0.111 63.086 63.200 -0.006 0.000 0.771 112 S HN 0.503 nan 8.310 nan 0.000 0.522 113 Y N 0.531 120.916 120.300 0.142 0.000 2.420 113 Y HA 0.495 5.046 4.550 0.002 0.000 0.334 113 Y C 0.067 176.024 175.900 0.096 0.000 1.094 113 Y CA -1.084 57.092 58.100 0.126 0.000 1.126 113 Y CB 0.706 39.246 38.460 0.134 0.000 1.217 113 Y HN -0.068 nan 8.280 nan 0.000 0.462 114 L N 2.446 123.818 121.223 0.248 0.000 2.278 114 L HA 0.263 4.604 4.340 0.002 0.000 0.287 114 L C 1.186 178.139 176.870 0.137 0.000 1.072 114 L CA -0.022 54.913 54.840 0.159 0.000 0.819 114 L CB 0.807 42.954 42.059 0.146 0.000 1.176 114 L HN 1.045 nan 8.230 nan 0.000 0.435 115 G N 2.020 110.877 108.800 0.095 0.000 2.453 115 G HA2 -0.010 3.951 3.960 0.002 0.000 0.215 115 G HA3 -0.010 3.951 3.960 0.002 0.000 0.215 115 G C 0.515 175.436 174.900 0.034 0.000 1.147 115 G CA 0.755 45.894 45.100 0.065 0.000 0.802 115 G HN 0.615 nan 8.290 nan 0.000 0.535 116 S N -1.629 114.081 115.700 0.016 0.000 2.588 116 S HA 0.691 5.162 4.470 0.002 0.000 0.269 116 S C -1.470 173.096 174.600 -0.057 0.000 1.157 116 S CA -0.843 57.341 58.200 -0.026 0.000 0.824 116 S CB 2.185 65.369 63.200 -0.027 0.000 1.126 116 S HN 0.502 nan 8.310 nan 0.000 0.464 117 I N 1.167 121.659 120.570 -0.131 0.000 2.649 117 I HA 0.454 4.625 4.170 0.002 0.000 0.289 117 I C -2.202 173.747 176.117 -0.280 0.000 1.222 117 I CA -0.419 60.762 61.300 -0.199 0.000 1.046 117 I CB 1.869 39.711 38.000 -0.264 0.000 1.272 117 I HN 0.715 nan 8.210 nan 0.000 0.425 118 D N 8.434 128.716 120.400 -0.197 0.000 2.233 118 D HA 0.585 5.226 4.640 0.002 0.000 0.240 118 D C -0.599 175.578 176.300 -0.205 0.000 1.074 118 D CA 0.221 54.157 54.000 -0.105 0.000 0.838 118 D CB 2.056 42.899 40.800 0.071 0.000 1.124 118 D HN 0.331 nan 8.370 nan 0.000 0.475 119 I N 1.402 121.793 120.570 -0.298 0.000 2.465 119 I HA 0.207 4.378 4.170 0.002 0.000 0.291 119 I C -0.328 175.781 176.117 -0.013 0.000 1.014 119 I CA -0.915 60.199 61.300 -0.311 0.000 1.093 119 I CB 2.010 39.562 38.000 -0.747 0.000 1.267 119 I HN 0.006 nan 8.210 nan 0.000 0.431 120 D N 7.002 127.425 120.400 0.038 0.000 2.316 120 D HA 0.403 5.044 4.640 0.002 0.000 0.245 120 D C -0.595 175.798 176.300 0.155 0.000 1.171 120 D CA 0.173 54.246 54.000 0.122 0.000 0.856 120 D CB 2.261 43.099 40.800 0.064 0.000 1.090 120 D HN 0.381 nan 8.370 nan 0.000 0.476 121 I N 1.371 122.060 120.570 0.198 0.000 2.530 121 I HA 0.362 4.533 4.170 0.002 0.000 0.297 121 I C -0.854 175.380 176.117 0.195 0.000 1.011 121 I CA -0.268 61.146 61.300 0.190 0.000 1.107 121 I CB 1.243 39.316 38.000 0.121 0.000 1.285 121 I HN 0.302 nan 8.210 nan 0.000 0.436 122 S N 5.030 120.880 115.700 0.249 0.000 2.537 122 S HA 0.539 5.010 4.470 0.002 0.000 0.270 122 S C -0.818 173.948 174.600 0.276 0.000 1.142 122 S CA -0.777 57.597 58.200 0.290 0.000 0.870 122 S CB 0.972 64.322 63.200 0.250 0.000 1.112 122 S HN 0.416 nan 8.310 nan 0.000 0.466 123 F N 1.870 121.913 119.950 0.155 0.000 2.553 123 F HA 0.341 4.869 4.527 0.002 0.000 0.356 123 F C 1.489 177.255 175.800 -0.057 0.000 1.142 123 F CA -0.028 57.870 58.000 -0.170 0.000 1.322 123 F CB 0.551 39.417 39.000 -0.223 0.000 1.126 123 F HN 0.606 nan 8.300 nan 0.000 0.599 124 R N 2.256 122.794 120.500 0.063 0.000 2.390 124 R HA 0.529 4.870 4.340 0.002 0.000 0.291 124 R C 0.329 176.696 176.300 0.111 0.000 1.070 124 R CA -0.344 55.826 56.100 0.116 0.000 1.014 124 R CB 0.595 30.986 30.300 0.151 0.000 1.007 124 R HN 0.881 nan 8.270 nan 0.000 0.466 136 Q N 2.137 121.840 119.800 -0.162 0.000 2.096 136 Q HA -0.219 4.122 4.340 0.002 0.000 0.208 136 Q C 0.806 176.725 176.000 -0.135 0.000 0.993 136 Q CA 2.519 58.219 55.803 -0.172 0.000 0.862 136 Q CB 0.114 28.793 28.738 -0.099 0.000 0.915 136 Q HN 0.448 nan 8.270 nan 0.000 0.416 137 D N -0.362 119.991 120.400 -0.079 0.000 2.144 137 D HA -0.144 4.497 4.640 0.002 0.000 0.199 137 D C 1.763 178.036 176.300 -0.045 0.000 0.984 137 D CA 1.244 55.221 54.000 -0.040 0.000 0.834 137 D CB -0.122 40.669 40.800 -0.015 0.000 0.955 137 D HN 0.363 nan 8.370 nan 0.000 0.465 138 E N 0.202 120.366 120.200 -0.060 0.000 2.107 138 E HA -0.017 4.334 4.350 0.002 0.000 0.191 138 E C 2.485 178.950 176.600 -0.225 0.000 0.982 138 E CA 0.110 56.511 56.400 0.001 0.000 0.809 138 E CB -0.220 29.607 29.700 0.212 0.000 0.756 138 E HN 0.340 nan 8.360 nan 0.000 0.459 139 L N 0.496 121.338 121.223 -0.636 0.000 2.046 139 L HA -0.161 4.180 4.340 0.002 0.000 0.208 139 L C 2.497 179.118 176.870 -0.413 0.000 1.077 139 L CA 1.152 55.341 54.840 -1.085 0.000 0.747 139 L CB -0.488 40.565 42.059 -1.677 0.000 0.896 139 L HN 0.062 nan 8.230 nan 0.000 0.432 140 A N 0.024 122.794 122.820 -0.085 0.000 1.902 140 A HA -0.221 4.100 4.320 0.002 0.000 0.217 140 A C 2.326 180.001 177.584 0.152 0.000 1.181 140 A CA 1.654 53.807 52.037 0.194 0.000 0.623 140 A CB -0.331 18.741 19.000 0.120 0.000 0.818 140 A HN 0.299 nan 8.150 nan 0.000 0.443 141 K N -1.015 119.426 120.400 0.068 0.000 2.009 141 K HA -0.233 4.088 4.320 0.002 0.000 0.210 141 K C 2.406 179.061 176.600 0.090 0.000 1.049 141 K CA 1.765 58.099 56.287 0.078 0.000 0.929 141 K CB -0.185 32.354 32.500 0.064 0.000 0.714 141 K HN 0.508 nan 8.250 nan 0.000 0.440 142 Q N 0.522 120.373 119.800 0.085 0.000 2.135 142 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 142 Q C 1.775 177.814 176.000 0.065 0.000 0.981 142 Q CA 1.569 57.425 55.803 0.088 0.000 0.856 142 Q CB -0.332 28.499 28.738 0.155 0.000 0.902 142 Q HN 0.270 nan 8.270 nan 0.000 0.425 143 F N -0.766 119.197 119.950 0.023 0.000 2.102 143 F HA -0.169 4.359 4.527 0.002 0.000 0.298 143 F C 1.893 177.749 175.800 0.093 0.000 1.105 143 F CA 1.466 59.548 58.000 0.137 0.000 1.239 143 F CB -0.298 38.842 39.000 0.234 0.000 0.991 143 F HN -0.030 nan 8.300 nan 0.000 0.474 144 V N 0.615 120.657 119.914 0.213 0.000 2.427 144 V HA -0.266 3.855 4.120 0.002 0.000 0.248 144 V C 2.535 178.629 176.094 0.001 0.000 1.051 144 V CA 2.091 64.464 62.300 0.121 0.000 1.048 144 V CB -0.776 31.128 31.823 0.136 0.000 0.666 144 V HN 0.289 nan 8.190 nan 0.000 0.456 145 R N -0.475 120.005 120.500 -0.033 0.000 2.073 145 R HA -0.170 4.171 4.340 0.002 0.000 0.234 145 R C 2.240 178.428 176.300 -0.187 0.000 1.134 145 R CA 2.237 58.293 56.100 -0.073 0.000 0.952 145 R CB -0.420 29.855 30.300 -0.043 0.000 0.850 145 R HN 0.559 nan 8.270 nan 0.000 0.433 146 C N -0.925 118.130 119.300 -0.408 0.000 2.492 146 C HA 0.047 4.508 4.460 0.002 0.000 0.279 146 C C 1.459 176.012 174.990 -0.728 0.000 1.335 146 C CA 0.079 58.665 59.018 -0.720 0.000 1.734 146 C CB -0.611 26.356 27.740 -1.287 0.000 2.027 146 C HN 0.526 nan 8.230 nan 0.000 0.496 147 Y N 0.141 120.365 120.300 -0.127 0.000 2.612 147 Y HA 0.281 4.833 4.550 0.002 0.000 0.250 147 Y C 0.773 176.704 175.900 0.052 0.000 1.175 147 Y CA -0.457 57.607 58.100 -0.060 0.000 1.205 147 Y CB -0.308 38.078 38.460 -0.123 0.000 1.201 147 Y HN 0.268 nan 8.280 nan 0.000 0.532 148 E N 0.984 121.256 120.200 0.119 0.000 2.502 148 E HA -0.046 4.305 4.350 0.002 0.000 0.261 148 E C 0.524 177.230 176.600 0.178 0.000 0.974 148 E CA 1.150 57.645 56.400 0.158 0.000 0.936 148 E CB 0.338 30.100 29.700 0.103 0.000 0.926 148 E HN 0.430 nan 8.360 nan 0.000 0.459 149 S N 0.891 116.727 115.700 0.225 0.000 2.857 149 S HA -0.227 4.244 4.470 0.002 0.000 0.268 149 S C 0.105 174.864 174.600 0.264 0.000 1.297 149 S CA 1.056 59.399 58.200 0.239 0.000 1.280 149 S CB -0.967 62.335 63.200 0.170 0.000 1.562 149 S HN 0.735 nan 8.310 nan 0.000 0.661 150 Q N 0.007 119.941 119.800 0.224 0.000 2.260 150 Q HA 0.608 4.949 4.340 0.002 0.000 0.242 150 Q C 0.031 176.000 176.000 -0.051 0.000 0.932 150 Q CA -0.195 55.668 55.803 0.099 0.000 0.891 150 Q CB 0.745 29.442 28.738 -0.068 0.000 1.222 150 Q HN 0.469 nan 8.270 nan 0.000 0.453 151 I N 2.042 122.443 120.570 -0.282 0.000 2.396 151 I HA 0.299 4.470 4.170 0.002 0.000 0.292 151 I C -0.726 175.034 176.117 -0.595 0.000 0.999 151 I CA -0.110 60.959 61.300 -0.386 0.000 1.310 151 I CB 0.596 38.253 38.000 -0.571 0.000 1.404 151 I HN 0.442 nan 8.210 nan 0.000 0.496 152 F N 2.992 122.864 119.950 -0.130 0.000 2.603 152 F HA 0.588 5.116 4.527 0.002 0.000 0.317 152 F C -0.016 175.705 175.800 -0.130 0.000 1.066 152 F CA -0.456 57.461 58.000 -0.138 0.000 0.941 152 F CB 2.307 41.270 39.000 -0.062 0.000 1.291 152 F HN 0.417 nan 8.300 nan 0.000 0.472 153 S N 0.934 116.674 115.700 0.066 0.000 2.550 153 S HA 0.682 5.153 4.470 0.002 0.000 0.270 153 S C -3.351 171.255 174.600 0.010 0.000 1.145 153 S CA -1.863 56.356 58.200 0.031 0.000 0.852 153 S CB 2.306 65.522 63.200 0.028 0.000 1.119 153 S HN 0.148 nan 8.310 nan 0.000 0.465 154 P HA 0.142 nan 4.420 nan 0.000 0.266 154 P C 0.984 178.299 177.300 0.025 0.000 1.193 154 P CA 1.904 64.997 63.100 -0.011 0.000 0.770 154 P CB 0.365 32.062 31.700 -0.005 0.000 0.836 155 T N -1.793 112.750 114.554 -0.018 0.000 7.880 155 T HA -0.316 4.035 4.350 0.002 0.000 0.303 155 T C 0.417 174.988 174.700 -0.215 0.000 2.087 155 T CA 1.008 63.122 62.100 0.023 0.000 3.396 155 T CB -2.260 66.750 68.868 0.237 0.000 1.703 155 T HN 0.608 nan 8.240 nan 0.000 0.997 156 Q N 0.766 120.244 119.800 -0.536 0.000 2.315 156 Q HA 0.418 4.759 4.340 0.002 0.000 0.289 156 Q C -0.597 174.966 176.000 -0.728 0.000 1.044 156 Q CA -0.164 54.742 55.803 -1.494 0.000 0.920 156 Q CB 0.205 28.253 28.738 -1.149 0.000 1.214 156 Q HN 0.676 nan 8.270 nan 0.000 0.392 157 Y N 5.667 125.436 120.300 -0.885 0.000 2.341 157 Y HA 0.521 5.072 4.550 0.002 0.000 0.338 157 Y C -0.910 174.893 175.900 -0.162 0.000 0.965 157 Y CA -1.165 56.754 58.100 -0.303 0.000 1.108 157 Y CB 0.836 39.228 38.460 -0.112 0.000 1.180 157 Y HN 0.672 nan 8.280 nan 0.000 0.458 158 L N 3.998 125.123 121.223 -0.164 0.000 2.491 158 L HA 0.724 5.065 4.340 0.002 0.000 0.254 158 L C -1.928 174.845 176.870 -0.161 0.000 1.048 158 L CA -1.231 53.521 54.840 -0.146 0.000 0.855 158 L CB 2.519 44.539 42.059 -0.066 0.000 1.466 158 L HN 0.473 nan 8.230 nan 0.000 0.409 159 I N 1.983 122.508 120.570 -0.075 0.000 2.404 159 I HA 0.567 4.738 4.170 0.002 0.000 0.293 159 I C -0.456 175.744 176.117 0.138 0.000 0.992 159 I CA -0.375 60.919 61.300 -0.009 0.000 1.149 159 I CB 1.900 39.854 38.000 -0.077 0.000 1.315 159 I HN 0.688 nan 8.210 nan 0.000 0.446 160 M N 6.029 125.780 119.600 0.253 0.000 2.393 160 M HA 0.419 4.900 4.480 0.002 0.000 0.299 160 M C -1.199 175.370 176.300 0.448 0.000 1.103 160 M CA -0.478 55.050 55.300 0.380 0.000 0.910 160 M CB 2.357 35.234 32.600 0.462 0.000 1.659 160 M HN 0.510 nan 8.290 nan 0.000 0.445 161 E N 3.779 124.231 120.200 0.420 0.000 2.216 161 E HA 0.349 4.700 4.350 0.002 0.000 0.279 161 E C -2.264 174.653 176.600 0.528 0.000 0.997 161 E CA -0.186 56.560 56.400 0.577 0.000 0.817 161 E CB 1.434 31.434 29.700 0.500 0.000 1.096 161 E HN 0.646 nan 8.360 nan 0.000 0.393 162 F N 4.035 124.222 119.950 0.395 0.000 2.730 162 F HA 0.185 4.713 4.527 0.002 0.000 0.335 162 F C -0.371 175.570 175.800 0.234 0.000 1.212 162 F CA -0.411 57.716 58.000 0.212 0.000 1.016 162 F CB 0.772 39.754 39.000 -0.029 0.000 1.290 162 F HN 0.673 nan 8.300 nan 0.000 0.495 163 Q N 4.751 124.325 119.800 -0.376 0.000 2.443 163 Q HA -0.195 4.146 4.340 0.002 0.000 0.337 163 Q C 1.122 176.913 176.000 -0.349 0.000 1.401 163 Q CA 1.267 56.821 55.803 -0.415 0.000 0.943 163 Q CB -1.178 27.173 28.738 -0.645 0.000 1.177 163 Q HN 1.530 nan 8.270 nan 0.000 0.394 164 G N -0.652 107.987 108.800 -0.268 0.000 2.184 164 G HA2 -0.307 3.654 3.960 0.002 0.000 0.264 164 G HA3 -0.307 3.654 3.960 0.002 0.000 0.264 164 G C -0.142 174.405 174.900 -0.588 0.000 0.975 164 G CA 0.578 45.425 45.100 -0.421 0.000 0.642 164 G HN 0.625 nan 8.290 nan 0.000 0.536 165 H N -0.782 118.275 119.070 -0.022 0.000 2.569 165 H HA 0.608 5.165 4.556 0.002 0.000 0.357 165 H C -0.243 175.111 175.328 0.043 0.000 1.153 165 H CA -0.907 55.065 56.048 -0.127 0.000 1.193 165 H CB 0.999 30.736 29.762 -0.042 0.000 1.602 165 H HN 0.164 nan 8.280 nan 0.000 0.523 166 F N 1.678 121.614 119.950 -0.022 0.000 2.422 166 F HA 0.385 4.913 4.527 0.002 0.000 0.333 166 F C -0.309 175.341 175.800 -0.250 0.000 1.095 166 F CA -0.677 57.339 58.000 0.027 0.000 1.038 166 F CB 1.077 40.104 39.000 0.045 0.000 1.156 166 F HN 0.261 nan 8.300 nan 0.000 0.483 167 F N 0.332 120.426 119.950 0.240 0.000 2.588 167 F HA 0.333 4.861 4.527 0.002 0.000 0.314 167 F C -0.489 175.355 175.800 0.072 0.000 1.069 167 F CA -1.216 56.832 58.000 0.080 0.000 0.931 167 F CB 1.372 40.339 39.000 -0.056 0.000 1.260 167 F HN 0.272 nan 8.300 nan 0.000 0.465 168 D N 3.012 123.561 120.400 0.248 0.000 2.232 168 D HA 0.465 5.106 4.640 0.002 0.000 0.242 168 D C -0.650 175.777 176.300 0.212 0.000 1.093 168 D CA -0.024 54.054 54.000 0.131 0.000 0.845 168 D CB 1.659 42.569 40.800 0.182 0.000 1.124 168 D HN 0.297 nan 8.370 nan 0.000 0.467 169 L N 2.051 123.363 121.223 0.148 0.000 2.341 169 L HA 0.418 4.759 4.340 0.002 0.000 0.278 169 L C 0.029 177.025 176.870 0.211 0.000 1.005 169 L CA -0.962 53.983 54.840 0.176 0.000 0.818 169 L CB 1.638 43.796 42.059 0.165 0.000 1.259 169 L HN 0.016 nan 8.230 nan 0.000 0.418 170 K N 3.912 124.407 120.400 0.159 0.000 2.450 170 K HA 0.426 4.747 4.320 0.002 0.000 0.257 170 K C -0.733 175.835 176.600 -0.053 0.000 0.953 170 K CA -0.466 55.874 56.287 0.089 0.000 0.844 170 K CB 0.886 33.405 32.500 0.033 0.000 1.103 170 K HN 0.336 nan 8.250 nan 0.000 0.429 171 I N 5.691 126.191 120.570 -0.116 0.000 2.494 171 I HA 0.083 4.254 4.170 0.002 0.000 0.289 171 I C 1.535 177.579 176.117 -0.122 0.000 1.106 171 I CA 0.390 61.596 61.300 -0.156 0.000 1.369 171 I CB 0.600 38.510 38.000 -0.150 0.000 1.410 171 I HN 0.793 nan 8.210 nan 0.000 0.523 172 R N 6.941 127.366 120.500 -0.124 0.000 2.052 172 R HA -0.001 4.340 4.340 0.002 0.000 0.226 172 R C 0.450 176.691 176.300 -0.100 0.000 1.145 172 R CA 1.061 57.093 56.100 -0.113 0.000 0.952 172 R CB 0.379 30.593 30.300 -0.144 0.000 0.847 172 R HN 0.884 nan 8.270 nan 0.000 0.431 173 N N -1.464 117.176 118.700 -0.101 0.000 2.732 173 N HA 0.278 5.019 4.740 0.002 0.000 0.259 173 N C -1.572 173.897 175.510 -0.069 0.000 1.402 173 N CA -0.815 52.190 53.050 -0.075 0.000 0.829 173 N CB 2.293 40.736 38.487 -0.074 0.000 1.495 173 N HN -0.090 nan 8.380 nan 0.000 0.511 174 V N -0.328 119.562 119.914 -0.041 0.000 3.130 174 V HA 0.501 4.622 4.120 0.002 0.000 0.310 174 V C -1.167 174.923 176.094 -0.007 0.000 1.158 174 V CA -0.552 61.733 62.300 -0.024 0.000 1.029 174 V CB 2.226 34.050 31.823 0.001 0.000 1.057 174 V HN 0.839 nan 8.190 nan 0.000 0.436 175 Q N 1.653 121.457 119.800 0.006 0.000 2.275 175 Q HA 0.702 5.043 4.340 0.002 0.000 0.258 175 Q C -0.944 175.081 176.000 0.040 0.000 0.960 175 Q CA -0.422 55.391 55.803 0.017 0.000 0.801 175 Q CB 1.860 30.603 28.738 0.009 0.000 1.302 175 Q HN 1.026 nan 8.270 nan 0.000 0.433 176 A N 3.930 126.781 122.820 0.051 0.000 2.351 176 A HA 0.598 4.919 4.320 0.002 0.000 0.257 176 A C -0.515 177.117 177.584 0.080 0.000 1.087 176 A CA -0.488 51.596 52.037 0.079 0.000 0.798 176 A CB 0.530 19.577 19.000 0.080 0.000 1.033 176 A HN 0.812 nan 8.150 nan 0.000 0.488 177 I N 1.783 122.420 120.570 0.111 0.000 2.466 177 I HA 0.272 4.443 4.170 0.002 0.000 0.279 177 I C -1.008 175.180 176.117 0.119 0.000 1.033 177 I CA -0.797 60.559 61.300 0.093 0.000 1.123 177 I CB 0.666 38.714 38.000 0.079 0.000 1.237 177 I HN 0.647 nan 8.210 nan 0.000 0.460 178 D N 6.338 126.795 120.400 0.096 0.000 2.505 178 D HA -0.039 4.602 4.640 0.002 0.000 0.229 178 D C 0.077 176.440 176.300 0.104 0.000 1.215 178 D CA 0.650 54.711 54.000 0.101 0.000 0.880 178 D CB 0.627 41.465 40.800 0.064 0.000 1.228 178 D HN 0.451 nan 8.370 nan 0.000 0.497 179 L N 0.813 122.106 121.223 0.116 0.000 2.477 179 L HA 0.278 4.619 4.340 0.002 0.000 0.272 179 L C 1.654 178.546 176.870 0.036 0.000 1.157 179 L CA 0.312 55.203 54.840 0.086 0.000 0.889 179 L CB 0.161 42.279 42.059 0.098 0.000 1.158 179 L HN 0.753 nan 8.230 nan 0.000 0.473 180 G N 1.726 110.530 108.800 0.008 0.000 2.136 180 G HA2 -0.209 3.752 3.960 0.002 0.000 0.242 180 G HA3 -0.209 3.752 3.960 0.002 0.000 0.242 180 G C -0.230 174.673 174.900 0.005 0.000 0.989 180 G CA -0.363 44.737 45.100 -0.001 0.000 0.682 180 G HN 0.601 nan 8.290 nan 0.000 0.522 181 D N -0.688 119.719 120.400 0.011 0.000 2.248 181 D HA 0.534 5.175 4.640 0.002 0.000 0.246 181 D C 1.875 178.180 176.300 0.009 0.000 1.027 181 D CA -0.353 53.655 54.000 0.013 0.000 0.853 181 D CB 1.203 42.017 40.800 0.023 0.000 1.243 181 D HN 0.313 nan 8.370 nan 0.000 0.462 182 I N -1.170 119.404 120.570 0.006 0.000 3.059 182 I HA 0.115 4.286 4.170 0.002 0.000 0.270 182 I C 0.520 176.642 176.117 0.008 0.000 1.238 182 I CA 0.540 61.842 61.300 0.004 0.000 1.478 182 I CB -0.003 37.999 38.000 0.002 0.000 1.097 182 I HN 0.308 nan 8.210 nan 0.000 0.455 183 E N 1.171 121.379 120.200 0.012 0.000 2.446 183 E HA 0.589 4.940 4.350 0.002 0.000 0.276 183 E C -2.990 173.623 176.600 0.021 0.000 0.969 183 E CA -2.342 54.067 56.400 0.015 0.000 0.800 183 E CB 1.369 31.076 29.700 0.011 0.000 1.341 183 E HN -0.150 nan 8.360 nan 0.000 0.460 184 P HA 0.171 nan 4.420 nan 0.000 0.276 184 P C -0.036 177.277 177.300 0.021 0.000 1.252 184 P CA 0.005 63.121 63.100 0.027 0.000 0.802 184 P CB 1.003 32.718 31.700 0.025 0.000 1.035 185 T N -4.354 110.213 114.554 0.022 0.000 3.048 185 T HA 0.158 4.509 4.350 0.002 0.000 0.254 185 T C 0.749 175.457 174.700 0.013 0.000 0.942 185 T CA 0.032 62.142 62.100 0.016 0.000 0.931 185 T CB -0.383 68.495 68.868 0.016 0.000 1.220 185 T HN 0.192 nan 8.240 nan 0.000 0.503 186 S N 1.793 117.503 115.700 0.017 0.000 2.593 186 S HA 0.728 5.199 4.470 0.002 0.000 0.269 186 S C 0.616 175.221 174.600 0.009 0.000 1.334 186 S CA -0.391 57.816 58.200 0.013 0.000 1.015 186 S CB 0.762 63.972 63.200 0.017 0.000 0.912 186 S HN 0.802 nan 8.310 nan 0.000 0.541 187 A N 1.505 124.327 122.820 0.004 0.000 2.313 187 A HA 0.496 4.817 4.320 0.002 0.000 0.261 187 A C 0.044 177.627 177.584 -0.001 0.000 1.090 187 A CA -0.588 51.448 52.037 -0.000 0.000 0.807 187 A CB 0.038 19.035 19.000 -0.005 0.000 1.055 187 A HN 0.616 nan 8.150 nan 0.000 0.492 188 V N 0.826 120.736 119.914 -0.006 0.000 2.617 188 V HA 0.301 4.422 4.120 0.002 0.000 0.304 188 V C 0.928 177.014 176.094 -0.014 0.000 1.040 188 V CA 0.799 63.092 62.300 -0.012 0.000 1.149 188 V CB 0.219 32.030 31.823 -0.021 0.000 0.914 188 V HN 1.062 nan 8.190 nan 0.000 0.487 189 A N 3.694 126.507 122.820 -0.011 0.000 2.324 189 A HA 0.700 5.021 4.320 0.002 0.000 0.330 189 A C 0.722 178.295 177.584 -0.019 0.000 1.165 189 A CA 0.142 52.173 52.037 -0.010 0.000 0.813 189 A CB 1.367 20.369 19.000 0.004 0.000 1.197 189 A HN 0.997 nan 8.150 nan 0.000 0.484 190 T N -0.879 113.663 114.554 -0.020 0.000 3.003 190 T HA 0.377 4.728 4.350 0.002 0.000 0.261 190 T C 0.787 175.479 174.700 -0.013 0.000 1.003 190 T CA 0.549 62.634 62.100 -0.026 0.000 0.917 190 T CB -0.018 68.828 68.868 -0.036 0.000 1.084 190 T HN 1.067 nan 8.240 nan 0.000 0.522 191 G N 0.864 109.661 108.800 -0.005 0.000 2.400 191 G HA2 0.576 4.537 3.960 0.002 0.000 0.301 191 G HA3 0.576 4.537 3.960 0.002 0.000 0.301 191 G C 0.592 175.499 174.900 0.012 0.000 1.154 191 G CA -0.874 44.227 45.100 0.001 0.000 0.852 191 G HN 0.328 nan 8.290 nan 0.000 0.511 192 I N 0.391 120.968 120.570 0.012 0.000 2.700 192 I HA -0.122 4.049 4.170 0.002 0.000 0.261 192 I C 1.997 178.101 176.117 -0.022 0.000 1.219 192 I CA 1.024 62.333 61.300 0.014 0.000 1.463 192 I CB 0.204 38.192 38.000 -0.019 0.000 1.092 192 I HN 0.553 nan 8.210 nan 0.000 0.452 193 E N 0.414 120.616 120.200 0.003 0.000 2.204 193 E HA -0.114 4.237 4.350 0.002 0.000 0.194 193 E C 1.034 177.725 176.600 0.152 0.000 0.989 193 E CA 1.111 57.555 56.400 0.074 0.000 0.824 193 E CB -0.409 29.336 29.700 0.074 0.000 0.756 193 E HN 0.540 nan 8.360 nan 0.000 0.477 194 T N -0.117 114.491 114.554 0.089 0.000 2.737 194 T HA 0.406 4.757 4.350 0.002 0.000 0.296 194 T C -0.144 174.604 174.700 0.079 0.000 0.922 194 T CA -0.771 61.391 62.100 0.104 0.000 1.079 194 T CB 0.686 69.587 68.868 0.055 0.000 0.892 194 T HN -0.163 nan 8.240 nan 0.000 0.514 195 K N 2.319 122.787 120.400 0.113 0.000 2.316 195 K HA 0.749 5.070 4.320 0.002 0.000 0.251 195 K C -0.137 176.473 176.600 0.017 0.000 0.934 195 K CA -1.167 55.127 56.287 0.011 0.000 0.802 195 K CB 2.577 35.009 32.500 -0.114 0.000 1.171 195 K HN 0.846 nan 8.250 nan 0.000 0.426 196 G N 1.673 110.463 108.800 -0.016 0.000 2.690 196 G HA2 0.510 4.471 3.960 0.002 0.000 0.293 196 G HA3 0.510 4.471 3.960 0.002 0.000 0.293 196 G C -1.084 173.801 174.900 -0.026 0.000 1.399 196 G CA -0.815 44.273 45.100 -0.020 0.000 0.890 196 G HN 0.460 nan 8.290 nan 0.000 0.485 197 I N 1.059 121.579 120.570 -0.083 0.000 2.395 197 I HA 0.189 4.360 4.170 0.002 0.000 0.289 197 I C -0.006 176.250 176.117 0.231 0.000 1.023 197 I CA -0.563 60.738 61.300 0.001 0.000 1.350 197 I CB 1.568 39.462 38.000 -0.177 0.000 1.409 197 I HN 0.291 nan 8.210 nan 0.000 0.507 198 L N 8.166 129.575 121.223 0.311 0.000 2.360 198 L HA 0.295 4.636 4.340 0.002 0.000 0.276 198 L C 0.428 177.484 176.870 0.310 0.000 1.121 198 L CA 0.607 55.653 54.840 0.344 0.000 0.845 198 L CB 0.643 42.970 42.059 0.448 0.000 1.143 198 L HN 0.770 nan 8.230 nan 0.000 0.452 199 T N 0.781 115.498 114.554 0.271 0.000 2.910 199 T HA 0.438 4.790 4.350 0.002 0.000 0.287 199 T C 0.794 175.584 174.700 0.150 0.000 1.050 199 T CA -0.775 61.453 62.100 0.214 0.000 1.011 199 T CB 1.116 70.089 68.868 0.174 0.000 1.195 199 T HN 0.594 nan 8.240 nan 0.000 0.540 200 K N -0.165 120.298 120.400 0.106 0.000 2.442 200 K HA -0.016 4.305 4.320 0.002 0.000 0.198 200 K C 1.370 178.009 176.600 0.065 0.000 1.042 200 K CA 0.893 57.230 56.287 0.082 0.000 0.958 200 K CB -0.050 32.485 32.500 0.058 0.000 0.766 200 K HN 0.415 nan 8.250 nan 0.000 0.474 201 Q N -0.107 119.728 119.800 0.059 0.000 2.282 201 Q HA 0.081 4.421 4.340 0.002 0.000 0.206 201 Q C -0.345 175.685 176.000 0.050 0.000 0.878 201 Q CA 0.277 56.105 55.803 0.041 0.000 0.944 201 Q CB 0.969 29.719 28.738 0.019 0.000 1.100 201 Q HN 0.008 nan 8.270 nan 0.000 0.509 202 T N 1.498 116.097 114.554 0.075 0.000 2.834 202 T HA 0.052 4.403 4.350 0.002 0.000 0.298 202 T C -0.139 174.576 174.700 0.025 0.000 0.966 202 T CA -0.196 61.944 62.100 0.067 0.000 1.141 202 T CB 0.640 69.570 68.868 0.103 0.000 0.905 202 T HN 0.177 nan 8.240 nan 0.000 0.535 203 Q N 3.593 123.391 119.800 -0.003 0.000 2.296 203 Q HA 0.324 4.665 4.340 0.002 0.000 0.262 203 Q C -0.891 175.049 176.000 -0.099 0.000 0.981 203 Q CA -0.227 55.554 55.803 -0.036 0.000 0.905 203 Q CB 0.322 29.040 28.738 -0.033 0.000 1.186 203 Q HN 0.622 nan 8.270 nan 0.000 0.399 204 I N 4.275 124.763 120.570 -0.138 0.000 2.354 204 I HA 0.328 4.499 4.170 0.002 0.000 0.292 204 I C -0.550 175.360 176.117 -0.345 0.000 0.989 204 I CA -0.834 60.279 61.300 -0.312 0.000 1.188 204 I CB 1.432 39.233 38.000 -0.331 0.000 1.342 204 I HN 0.541 nan 8.210 nan 0.000 0.457 205 N N 6.755 125.178 118.700 -0.462 0.000 2.407 205 N HA 0.448 5.189 4.740 0.002 0.000 0.277 205 N C -1.183 173.926 175.510 -0.668 0.000 0.995 205 N CA -0.396 52.384 53.050 -0.449 0.000 0.903 205 N CB 1.956 40.287 38.487 -0.261 0.000 1.218 205 N HN 0.305 nan 8.380 nan 0.000 0.487 206 F N 1.835 121.457 119.950 -0.547 0.000 2.421 206 F HA 0.541 5.069 4.527 0.002 0.000 0.337 206 F C 0.192 175.615 175.800 -0.629 0.000 1.105 206 F CA -0.468 57.263 58.000 -0.449 0.000 1.049 206 F CB 0.899 39.674 39.000 -0.375 0.000 1.139 206 F HN 0.309 nan 8.300 nan 0.000 0.479 207 F N 0.000 119.984 119.950 0.057 0.000 2.286 207 F HA 0.000 4.528 4.527 0.002 0.000 0.279 207 F CA 0.000 58.019 58.000 0.031 0.000 1.383 207 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 207 F HN 0.000 nan 8.300 nan 0.000 0.574