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 2zl3_1_E DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.273 176.300 -0.045 0.000 2.045 20 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 20 D CB 0.000 40.813 40.800 0.022 0.000 0.688 21 I N 3.107 123.605 120.570 -0.120 0.000 2.233 21 I HA -0.023 4.147 4.170 -0.000 0.000 0.243 21 I C 1.175 177.173 176.117 -0.197 0.000 1.093 21 I CA 1.460 62.632 61.300 -0.213 0.000 1.380 21 I CB -0.392 37.383 38.000 -0.375 0.000 1.067 21 I HN 0.587 nan 8.210 nan 0.000 0.413 22 Y N 0.554 120.843 120.300 -0.019 0.000 2.224 22 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 22 Y C 2.832 178.721 175.900 -0.019 0.000 1.146 22 Y CA 1.524 59.614 58.100 -0.017 0.000 1.182 22 Y CB -1.206 37.244 38.460 -0.016 0.000 0.983 22 Y HN 0.137 nan 8.280 nan 0.000 0.524 23 S N -0.262 115.505 115.700 0.111 0.000 2.356 23 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 23 S C 2.190 176.809 174.600 0.031 0.000 1.032 23 S CA 1.028 59.252 58.200 0.039 0.000 1.005 23 S CB -0.268 62.936 63.200 0.007 0.000 0.867 23 S HN 0.286 nan 8.310 nan 0.000 0.449 24 R N 1.220 121.729 120.500 0.015 0.000 2.127 24 R HA -0.010 4.330 4.340 -0.000 0.000 0.238 24 R C 1.943 178.260 176.300 0.028 0.000 1.134 24 R CA 1.119 57.227 56.100 0.012 0.000 0.975 24 R CB -0.788 29.505 30.300 -0.013 0.000 0.865 24 R HN 0.436 nan 8.270 nan 0.000 0.447 25 L N 0.090 121.334 121.223 0.035 0.000 2.240 25 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 25 L C 2.245 179.168 176.870 0.088 0.000 1.106 25 L CA 0.182 55.054 54.840 0.053 0.000 0.793 25 L CB -0.316 41.776 42.059 0.056 0.000 0.927 25 L HN 0.119 nan 8.230 nan 0.000 0.446 26 L N 0.290 121.568 121.223 0.093 0.000 2.362 26 L HA -0.153 4.187 4.340 -0.000 0.000 0.219 26 L C 2.159 179.117 176.870 0.146 0.000 1.134 26 L CA 1.559 56.466 54.840 0.111 0.000 0.807 26 L CB -0.586 41.506 42.059 0.054 0.000 0.927 26 L HN 0.094 nan 8.230 nan 0.000 0.447 27 K N -1.047 119.423 120.400 0.117 0.000 2.525 27 K HA -0.049 4.271 4.320 -0.000 0.000 0.192 27 K C 0.369 177.031 176.600 0.104 0.000 1.029 27 K CA 0.599 56.961 56.287 0.125 0.000 1.029 27 K CB 0.105 32.658 32.500 0.090 0.000 0.814 27 K HN 0.387 nan 8.250 nan 0.000 0.503 28 D N 0.546 121.008 120.400 0.103 0.000 2.469 28 D HA 0.093 4.733 4.640 -0.000 0.000 0.215 28 D C -0.607 175.758 176.300 0.109 0.000 1.154 28 D CA -0.006 54.049 54.000 0.092 0.000 0.832 28 D CB 0.575 41.424 40.800 0.081 0.000 1.008 28 D HN 0.123 nan 8.370 nan 0.000 0.506 29 R N 0.472 121.050 120.500 0.129 0.000 3.418 29 R HA -0.137 4.203 4.340 -0.000 0.000 0.274 29 R C -0.385 176.007 176.300 0.153 0.000 1.108 29 R CA 0.464 56.644 56.100 0.133 0.000 0.741 29 R CB -2.254 28.105 30.300 0.099 0.000 1.223 29 R HN 0.253 nan 8.270 nan 0.000 0.434 30 I N 1.514 122.189 120.570 0.175 0.000 2.411 30 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 30 I C 0.455 176.702 176.117 0.216 0.000 1.012 30 I CA -1.089 60.355 61.300 0.239 0.000 1.119 30 I CB 1.789 39.923 38.000 0.224 0.000 1.261 30 I HN -0.048 nan 8.210 nan 0.000 0.448 31 V N 5.482 125.532 119.914 0.226 0.000 2.513 31 V HA 0.610 4.730 4.120 -0.000 0.000 0.299 31 V C -0.454 175.764 176.094 0.206 0.000 1.035 31 V CA -0.744 61.660 62.300 0.172 0.000 0.889 31 V CB 1.742 33.641 31.823 0.126 0.000 0.988 31 V HN 0.471 nan 8.190 nan 0.000 0.440 32 L N 5.255 126.559 121.223 0.135 0.000 2.280 32 L HA 0.525 4.865 4.340 -0.000 0.000 0.287 32 L C -0.630 176.269 176.870 0.050 0.000 1.023 32 L CA -0.586 54.326 54.840 0.120 0.000 0.819 32 L CB 1.592 43.697 42.059 0.077 0.000 1.212 32 L HN 0.573 nan 8.230 nan 0.000 0.420 33 L N 3.600 124.871 121.223 0.080 0.000 2.272 33 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 33 L C -0.117 176.778 176.870 0.042 0.000 1.045 33 L CA 0.412 55.279 54.840 0.046 0.000 0.842 33 L CB 1.144 43.239 42.059 0.060 0.000 1.224 33 L HN 0.557 nan 8.230 nan 0.000 0.430 34 S N 3.591 119.295 115.700 0.006 0.000 2.513 34 S HA 0.931 5.401 4.470 -0.000 0.000 0.299 34 S C -0.017 174.584 174.600 0.001 0.000 1.087 34 S CA 0.321 58.527 58.200 0.010 0.000 1.012 34 S CB 1.008 64.207 63.200 -0.002 0.000 1.044 34 S HN 1.570 nan 8.310 nan 0.000 0.485 35 G N 3.243 112.051 108.800 0.014 0.000 2.698 35 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.225 35 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.225 35 G C -0.879 174.029 174.900 0.014 0.000 1.345 35 G CA -0.531 44.576 45.100 0.011 0.000 0.871 35 G HN 0.825 nan 8.290 nan 0.000 0.540 36 E N -0.616 119.591 120.200 0.012 0.000 2.398 36 E HA 0.360 4.710 4.350 -0.000 0.000 0.263 36 E C 0.350 176.956 176.600 0.012 0.000 1.046 36 E CA 0.013 56.422 56.400 0.014 0.000 0.908 36 E CB 0.852 30.560 29.700 0.014 0.000 0.963 36 E HN 0.417 nan 8.360 nan 0.000 0.431 37 I N 3.254 123.833 120.570 0.015 0.000 2.331 37 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 37 I C -0.176 175.947 176.117 0.010 0.000 0.998 37 I CA -0.400 60.909 61.300 0.015 0.000 1.267 37 I CB 0.628 38.641 38.000 0.021 0.000 1.386 37 I HN 0.547 nan 8.210 nan 0.000 0.476 38 N N 2.748 121.453 118.700 0.007 0.000 2.732 38 N HA 0.256 4.996 4.740 -0.000 0.000 0.259 38 N C -0.180 175.333 175.510 0.004 0.000 1.402 38 N CA -0.843 52.209 53.050 0.004 0.000 0.829 38 N CB 0.679 39.167 38.487 0.002 0.000 1.495 38 N HN 0.285 nan 8.380 nan 0.000 0.511 39 D N -0.555 119.846 120.400 0.002 0.000 2.271 39 D HA -0.208 4.432 4.640 -0.000 0.000 0.207 39 D C 1.201 177.503 176.300 0.003 0.000 0.983 39 D CA 1.336 55.338 54.000 0.003 0.000 0.878 39 D CB 0.009 40.809 40.800 -0.000 0.000 0.920 39 D HN 0.529 nan 8.370 nan 0.000 0.479 40 S N -0.043 115.658 115.700 0.001 0.000 2.335 40 S HA -0.100 4.370 4.470 -0.000 0.000 0.217 40 S C 2.193 176.792 174.600 -0.002 0.000 1.032 40 S CA 0.798 58.998 58.200 -0.001 0.000 0.985 40 S CB -0.318 62.880 63.200 -0.004 0.000 0.896 40 S HN 0.029 nan 8.310 nan 0.000 0.445 41 V N 2.441 122.353 119.914 -0.003 0.000 2.287 41 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 41 V C 2.925 179.023 176.094 0.006 0.000 1.053 41 V CA 1.900 64.197 62.300 -0.005 0.000 1.027 41 V CB -1.323 30.497 31.823 -0.004 0.000 0.646 41 V HN 0.640 nan 8.190 nan 0.000 0.447 42 A N -1.081 121.747 122.820 0.013 0.000 2.019 42 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 42 A C 2.525 180.124 177.584 0.025 0.000 1.164 42 A CA 2.149 54.201 52.037 0.025 0.000 0.644 42 A CB -0.629 18.387 19.000 0.025 0.000 0.805 42 A HN 0.509 nan 8.150 nan 0.000 0.449 43 S N -1.004 114.706 115.700 0.016 0.000 2.406 43 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 43 S C 2.261 176.872 174.600 0.018 0.000 1.020 43 S CA 1.643 59.853 58.200 0.016 0.000 0.965 43 S CB -0.358 62.848 63.200 0.010 0.000 0.798 43 S HN 0.614 nan 8.310 nan 0.000 0.488 44 S N 0.674 116.379 115.700 0.009 0.000 2.371 44 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 44 S C 1.806 176.414 174.600 0.014 0.000 1.029 44 S CA 0.978 59.178 58.200 0.000 0.000 0.978 44 S CB -0.380 62.809 63.200 -0.019 0.000 0.833 44 S HN 0.504 nan 8.310 nan 0.000 0.466 45 I N 1.681 122.266 120.570 0.025 0.000 2.252 45 I HA -0.064 4.106 4.170 -0.000 0.000 0.245 45 I C 2.415 178.570 176.117 0.064 0.000 1.102 45 I CA 0.931 62.258 61.300 0.044 0.000 1.385 45 I CB -1.612 36.419 38.000 0.050 0.000 1.064 45 I HN 0.193 nan 8.210 nan 0.000 0.414 46 V N 1.556 121.507 119.914 0.062 0.000 2.295 46 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 46 V C 2.878 179.026 176.094 0.089 0.000 1.049 46 V CA 1.749 64.096 62.300 0.077 0.000 1.024 46 V CB -1.203 30.659 31.823 0.064 0.000 0.648 46 V HN 0.447 nan 8.190 nan 0.000 0.447 47 A N -0.795 122.068 122.820 0.072 0.000 1.940 47 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 47 A C 2.189 179.843 177.584 0.116 0.000 1.176 47 A CA 2.142 54.228 52.037 0.081 0.000 0.631 47 A CB -0.435 18.592 19.000 0.044 0.000 0.814 47 A HN 0.664 nan 8.150 nan 0.000 0.446 48 Q N -0.732 119.126 119.800 0.096 0.000 2.096 48 Q HA 0.069 4.409 4.340 -0.000 0.000 0.197 48 Q C 2.051 178.160 176.000 0.181 0.000 0.964 48 Q CA 1.039 56.920 55.803 0.130 0.000 0.838 48 Q CB -0.218 28.567 28.738 0.078 0.000 0.906 48 Q HN 0.661 nan 8.270 nan 0.000 0.444 49 L N 0.458 121.762 121.223 0.135 0.000 2.141 49 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 49 L C 2.214 179.158 176.870 0.122 0.000 1.094 49 L CA 0.791 55.704 54.840 0.122 0.000 0.763 49 L CB -0.267 41.856 42.059 0.106 0.000 0.908 49 L HN 0.266 nan 8.230 nan 0.000 0.437 50 L N -1.502 119.805 121.223 0.139 0.000 2.072 50 L HA -0.209 4.131 4.340 -0.000 0.000 0.205 50 L C 2.517 179.467 176.870 0.134 0.000 1.079 50 L CA 1.114 56.029 54.840 0.125 0.000 0.752 50 L CB -0.440 41.699 42.059 0.132 0.000 0.906 50 L HN 0.177 nan 8.230 nan 0.000 0.436 51 F N 0.992 120.962 119.950 0.033 0.000 2.051 51 F HA -0.248 4.279 4.527 -0.000 0.000 0.296 51 F C 2.264 178.078 175.800 0.024 0.000 1.122 51 F CA 1.615 59.632 58.000 0.028 0.000 1.201 51 F CB -0.334 38.684 39.000 0.031 0.000 0.978 51 F HN -0.146 nan 8.300 nan 0.000 0.472 52 L N 0.230 121.543 121.223 0.149 0.000 2.089 52 L HA -0.282 4.058 4.340 -0.000 0.000 0.213 52 L C 2.551 179.365 176.870 -0.092 0.000 1.079 52 L CA 2.049 56.899 54.840 0.017 0.000 0.758 52 L CB -0.876 41.260 42.059 0.128 0.000 0.891 52 L HN 0.366 nan 8.230 nan 0.000 0.433 53 E N 0.286 120.450 120.200 -0.059 0.000 2.072 53 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 53 E C 2.130 178.655 176.600 -0.125 0.000 0.982 53 E CA 0.862 57.217 56.400 -0.075 0.000 0.803 53 E CB 0.019 29.687 29.700 -0.053 0.000 0.755 53 E HN 0.454 nan 8.360 nan 0.000 0.453 54 A N 0.532 123.256 122.820 -0.160 0.000 2.259 54 A HA -0.151 4.169 4.320 -0.000 0.000 0.212 54 A C 1.707 179.138 177.584 -0.255 0.000 1.178 54 A CA 1.366 53.294 52.037 -0.181 0.000 0.734 54 A CB -0.242 18.662 19.000 -0.161 0.000 0.774 54 A HN 0.286 nan 8.150 nan 0.000 0.481 55 E N -1.105 118.910 120.200 -0.307 0.000 2.485 55 E HA 0.081 4.431 4.350 -0.000 0.000 0.213 55 E C -0.809 175.697 176.600 -0.156 0.000 0.923 55 E CA 0.152 56.379 56.400 -0.287 0.000 1.054 55 E CB 0.679 30.116 29.700 -0.438 0.000 1.077 55 E HN 0.290 nan 8.360 nan 0.000 0.509 56 D N -0.712 119.614 120.400 -0.124 0.000 2.127 56 D HA 0.005 4.645 4.640 -0.000 0.000 0.167 56 D C -2.571 173.692 176.300 -0.061 0.000 1.210 56 D CA -0.691 53.264 54.000 -0.075 0.000 0.976 56 D CB 1.409 42.177 40.800 -0.053 0.000 1.975 56 D HN -0.073 nan 8.370 nan 0.000 0.527 57 P HA 0.172 nan 4.420 nan 0.000 0.255 57 P C 0.404 177.680 177.300 -0.039 0.000 1.301 57 P CA 0.356 63.423 63.100 -0.054 0.000 0.817 57 P CB 0.610 32.271 31.700 -0.066 0.000 1.259 58 E N -0.518 119.664 120.200 -0.030 0.000 2.421 58 E HA 0.124 4.474 4.350 -0.000 0.000 0.209 58 E C 0.351 176.946 176.600 -0.009 0.000 0.871 58 E CA -0.086 56.302 56.400 -0.020 0.000 1.064 58 E CB 0.354 30.042 29.700 -0.019 0.000 1.075 58 E HN 0.195 nan 8.360 nan 0.000 0.513 59 K N 2.379 122.775 120.400 -0.006 0.000 2.276 59 K HA 0.098 4.418 4.320 -0.000 0.000 0.283 59 K C -0.496 176.114 176.600 0.016 0.000 1.044 59 K CA -0.360 55.931 56.287 0.007 0.000 0.944 59 K CB 0.732 33.238 32.500 0.010 0.000 1.012 59 K HN -0.003 nan 8.250 nan 0.000 0.472 60 D N 2.104 122.518 120.400 0.024 0.000 2.406 60 D HA 0.005 4.645 4.640 -0.000 0.000 0.234 60 D C 0.333 176.658 176.300 0.042 0.000 1.196 60 D CA 0.602 54.621 54.000 0.032 0.000 0.881 60 D CB 0.647 41.473 40.800 0.043 0.000 1.205 60 D HN 0.293 nan 8.370 nan 0.000 0.453 61 I N -0.040 120.556 120.570 0.043 0.000 2.562 61 I HA 0.382 4.552 4.170 -0.000 0.000 0.301 61 I C 0.778 176.926 176.117 0.052 0.000 1.003 61 I CA -0.798 60.537 61.300 0.058 0.000 1.127 61 I CB 2.133 40.169 38.000 0.059 0.000 1.304 61 I HN 0.227 nan 8.210 nan 0.000 0.446 62 G N 5.647 114.490 108.800 0.071 0.000 2.522 62 G HA2 0.518 4.478 3.960 -0.000 0.000 0.318 62 G HA3 0.518 4.478 3.960 -0.000 0.000 0.318 62 G C -1.225 173.686 174.900 0.018 0.000 1.192 62 G CA -0.299 44.814 45.100 0.022 0.000 0.988 62 G HN 0.375 nan 8.290 nan 0.000 0.480 63 L N 3.586 124.775 121.223 -0.058 0.000 2.272 63 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 63 L C -1.038 175.784 176.870 -0.079 0.000 1.045 63 L CA -1.283 53.558 54.840 0.001 0.000 0.842 63 L CB -0.198 41.876 42.059 0.025 0.000 1.224 63 L HN 0.449 nan 8.230 nan 0.000 0.430 64 Y N 5.487 125.831 120.300 0.074 0.000 2.359 64 Y HA 0.441 4.991 4.550 -0.000 0.000 0.334 64 Y C 0.260 176.196 175.900 0.059 0.000 1.058 64 Y CA 0.033 58.176 58.100 0.072 0.000 1.244 64 Y CB 0.680 39.184 38.460 0.073 0.000 1.187 64 Y HN 0.421 nan 8.280 nan 0.000 0.510 65 I N 3.989 124.654 120.570 0.158 0.000 2.406 65 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 65 I C -0.389 175.792 176.117 0.106 0.000 0.999 65 I CA -0.708 60.659 61.300 0.112 0.000 1.124 65 I CB 1.556 39.598 38.000 0.069 0.000 1.289 65 I HN 0.573 nan 8.210 nan 0.000 0.441 66 N N 4.583 123.336 118.700 0.089 0.000 2.707 66 N HA 0.234 4.974 4.740 -0.000 0.000 0.249 66 N C -1.681 173.861 175.510 0.054 0.000 1.299 66 N CA 0.013 53.107 53.050 0.074 0.000 0.769 66 N CB 1.423 39.956 38.487 0.077 0.000 1.236 66 N HN 0.608 nan 8.380 nan 0.000 0.524 67 S N 1.972 117.700 115.700 0.046 0.000 2.549 67 S HA 0.639 5.109 4.470 -0.000 0.000 0.280 67 S C -2.301 172.315 174.600 0.027 0.000 1.109 67 S CA -1.279 56.942 58.200 0.035 0.000 0.905 67 S CB 1.831 65.051 63.200 0.034 0.000 1.081 67 S HN 0.294 nan 8.310 nan 0.000 0.477 68 P HA 0.307 nan 4.420 nan 0.000 0.255 68 P C 0.760 178.059 177.300 -0.001 0.000 1.248 68 P CA 0.650 63.761 63.100 0.019 0.000 0.807 68 P CB -0.075 31.643 31.700 0.031 0.000 1.150 69 G N -1.341 107.462 108.800 0.005 0.000 2.352 69 G HA2 0.313 4.273 3.960 -0.000 0.000 0.324 69 G HA3 0.313 4.273 3.960 -0.000 0.000 0.324 69 G C -0.466 174.445 174.900 0.018 0.000 1.249 69 G CA -0.470 44.632 45.100 0.003 0.000 1.053 69 G HN 0.539 nan 8.290 nan 0.000 0.492 70 G N -2.474 106.339 108.800 0.021 0.000 2.393 70 G HA2 0.621 4.581 3.960 -0.000 0.000 0.264 70 G HA3 0.621 4.581 3.960 -0.000 0.000 0.264 70 G C -0.926 173.980 174.900 0.010 0.000 1.221 70 G CA 0.536 45.646 45.100 0.017 0.000 0.912 70 G HN 1.686 nan 8.290 nan 0.000 0.483 71 V N 1.649 121.563 119.914 0.001 0.000 2.614 71 V HA 0.241 4.361 4.120 -0.000 0.000 0.291 71 V C 1.648 177.726 176.094 -0.026 0.000 1.049 71 V CA -0.081 62.214 62.300 -0.010 0.000 1.038 71 V CB 1.179 32.997 31.823 -0.008 0.000 0.980 71 V HN 0.613 nan 8.190 nan 0.000 0.481 72 I N 3.148 123.692 120.570 -0.044 0.000 2.133 72 I HA -0.198 3.972 4.170 -0.000 0.000 0.238 72 I C 2.697 178.772 176.117 -0.070 0.000 1.074 72 I CA 1.952 63.202 61.300 -0.083 0.000 1.342 72 I CB -0.447 37.493 38.000 -0.101 0.000 1.053 72 I HN 0.958 nan 8.210 nan 0.000 0.404 73 T N -1.922 112.605 114.554 -0.045 0.000 2.778 73 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 73 T C 1.948 176.642 174.700 -0.009 0.000 1.050 73 T CA 1.831 63.915 62.100 -0.026 0.000 1.137 73 T CB -0.583 68.272 68.868 -0.021 0.000 0.860 73 T HN 0.206 nan 8.240 nan 0.000 0.468 74 S N 1.385 117.081 115.700 -0.008 0.000 2.368 74 S HA 0.092 4.562 4.470 -0.000 0.000 0.224 74 S C 2.449 177.064 174.600 0.025 0.000 1.029 74 S CA 1.025 59.229 58.200 0.007 0.000 0.988 74 S CB -1.074 62.129 63.200 0.005 0.000 0.838 74 S HN 0.785 nan 8.310 nan 0.000 0.462 75 G N 1.510 110.318 108.800 0.014 0.000 2.408 75 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 75 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 75 G C 1.307 176.269 174.900 0.105 0.000 1.150 75 G CA 0.381 45.508 45.100 0.045 0.000 0.776 75 G HN 0.417 nan 8.290 nan 0.000 0.542 76 L N 1.597 122.859 121.223 0.065 0.000 2.131 76 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 76 L C 3.332 180.289 176.870 0.145 0.000 1.092 76 L CA 1.419 56.352 54.840 0.156 0.000 0.759 76 L CB -0.374 41.731 42.059 0.077 0.000 0.903 76 L HN 0.464 nan 8.230 nan 0.000 0.435 77 S N 0.283 116.027 115.700 0.073 0.000 2.356 77 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 77 S C 1.904 176.543 174.600 0.065 0.000 1.032 77 S CA 0.986 59.207 58.200 0.036 0.000 1.005 77 S CB -0.694 62.517 63.200 0.018 0.000 0.867 77 S HN 0.351 nan 8.310 nan 0.000 0.449 78 I N 0.637 121.270 120.570 0.105 0.000 2.163 78 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 78 I C 2.647 178.872 176.117 0.180 0.000 1.085 78 I CA 2.056 63.432 61.300 0.126 0.000 1.347 78 I CB -0.672 37.406 38.000 0.129 0.000 1.044 78 I HN 0.320 nan 8.210 nan 0.000 0.408 79 Y N 2.303 122.668 120.300 0.108 0.000 2.097 79 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 79 Y C 2.098 178.055 175.900 0.094 0.000 1.152 79 Y CA 1.857 60.033 58.100 0.127 0.000 1.136 79 Y CB -0.780 37.829 38.460 0.248 0.000 0.975 79 Y HN 0.187 nan 8.280 nan 0.000 0.498 80 D N -0.674 119.595 120.400 -0.219 0.000 2.178 80 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 80 D C 2.156 178.385 176.300 -0.119 0.000 0.980 80 D CA 1.894 55.696 54.000 -0.331 0.000 0.842 80 D CB -0.364 40.295 40.800 -0.234 0.000 0.948 80 D HN 0.427 nan 8.370 nan 0.000 0.472 81 T N 0.256 114.804 114.554 -0.011 0.000 2.708 81 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 81 T C 2.060 176.840 174.700 0.133 0.000 1.037 81 T CA 0.947 63.110 62.100 0.105 0.000 1.146 81 T CB -0.178 68.751 68.868 0.101 0.000 0.865 81 T HN 0.155 nan 8.240 nan 0.000 0.435 82 M N 1.212 120.865 119.600 0.089 0.000 2.144 82 M HA -0.136 4.344 4.480 -0.000 0.000 0.260 82 M C 1.998 178.333 176.300 0.059 0.000 1.067 82 M CA 1.720 57.070 55.300 0.083 0.000 1.095 82 M CB -0.563 32.100 32.600 0.106 0.000 1.365 82 M HN 0.309 nan 8.290 nan 0.000 0.406 83 N N -0.793 117.923 118.700 0.027 0.000 2.376 83 N HA -0.064 4.676 4.740 -0.000 0.000 0.177 83 N C 1.527 177.085 175.510 0.080 0.000 1.024 83 N CA 0.348 53.408 53.050 0.016 0.000 0.893 83 N CB -0.026 38.423 38.487 -0.063 0.000 0.980 83 N HN 0.135 nan 8.380 nan 0.000 0.439 84 F N 2.988 122.896 119.950 -0.071 0.000 2.134 84 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 84 F C 1.080 176.862 175.800 -0.030 0.000 1.097 84 F CA 0.494 58.464 58.000 -0.051 0.000 1.264 84 F CB -0.345 38.627 39.000 -0.047 0.000 1.001 84 F HN -0.126 nan 8.300 nan 0.000 0.479 85 I N -1.773 118.783 120.570 -0.024 0.000 3.211 85 I HA 0.172 4.342 4.170 -0.000 0.000 0.297 85 I C 1.754 177.811 176.117 -0.099 0.000 1.095 85 I CA -0.585 60.640 61.300 -0.124 0.000 1.239 85 I CB 0.547 38.529 38.000 -0.030 0.000 1.455 85 I HN -0.051 nan 8.210 nan 0.000 0.630 86 R N 0.958 121.399 120.500 -0.099 0.000 2.090 86 R HA 0.257 4.597 4.340 -0.000 0.000 0.219 86 R C -1.579 174.697 176.300 -0.039 0.000 1.100 86 R CA -0.068 55.989 56.100 -0.072 0.000 0.991 86 R CB -0.859 29.394 30.300 -0.079 0.000 0.893 86 R HN 0.631 nan 8.270 nan 0.000 0.443 87 P HA 0.044 nan 4.420 nan 0.000 0.272 87 P C -1.229 176.071 177.300 -0.001 0.000 1.223 87 P CA 0.183 63.276 63.100 -0.012 0.000 0.784 87 P CB 0.490 32.186 31.700 -0.006 0.000 0.923 88 D N 0.681 121.083 120.400 0.003 0.000 2.348 88 D HA 0.152 4.792 4.640 -0.000 0.000 0.253 88 D C -0.179 176.128 176.300 0.012 0.000 1.161 88 D CA -0.008 53.995 54.000 0.005 0.000 0.876 88 D CB 0.554 41.355 40.800 0.002 0.000 1.160 88 D HN -0.024 nan 8.370 nan 0.000 0.459 89 V N 2.607 122.528 119.914 0.011 0.000 2.320 89 V HA 0.093 4.213 4.120 -0.000 0.000 0.265 89 V C 0.617 176.704 176.094 -0.011 0.000 1.048 89 V CA -0.454 61.855 62.300 0.015 0.000 0.865 89 V CB 0.974 32.817 31.823 0.033 0.000 1.043 89 V HN 0.474 nan 8.190 nan 0.000 0.474 90 S N 4.681 120.373 115.700 -0.012 0.000 2.474 90 S HA 0.326 4.796 4.470 -0.000 0.000 0.276 90 S C 0.478 175.036 174.600 -0.071 0.000 1.227 90 S CA -0.501 57.675 58.200 -0.041 0.000 1.050 90 S CB 0.410 63.637 63.200 0.045 0.000 0.939 90 S HN 0.918 nan 8.310 nan 0.000 0.490 91 T N 3.915 118.402 114.554 -0.111 0.000 2.767 91 T HA 0.599 4.949 4.350 -0.000 0.000 0.288 91 T C -0.151 174.494 174.700 -0.092 0.000 0.963 91 T CA -0.709 61.331 62.100 -0.100 0.000 1.019 91 T CB 0.194 69.013 68.868 -0.081 0.000 0.923 91 T HN 0.532 nan 8.240 nan 0.000 0.468 92 I N 3.019 123.507 120.570 -0.137 0.000 2.411 92 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 92 I C 0.389 176.515 176.117 0.014 0.000 1.012 92 I CA -0.961 60.286 61.300 -0.087 0.000 1.119 92 I CB 1.350 39.096 38.000 -0.424 0.000 1.261 92 I HN 0.752 nan 8.210 nan 0.000 0.448 93 C N 8.815 128.158 119.300 0.072 0.000 2.593 93 C HA 0.643 5.103 4.460 -0.000 0.000 0.409 93 C C 0.171 175.240 174.990 0.130 0.000 1.304 93 C CA -0.294 58.779 59.018 0.090 0.000 2.007 93 C CB -1.011 26.770 27.740 0.067 0.000 2.614 93 C HN 0.719 nan 8.230 nan 0.000 0.585 94 I N 4.566 125.218 120.570 0.136 0.000 2.610 94 I HA 0.663 4.833 4.170 -0.000 0.000 0.289 94 I C 0.453 176.632 176.117 0.103 0.000 1.163 94 I CA 0.013 61.395 61.300 0.135 0.000 1.044 94 I CB 1.304 39.409 38.000 0.175 0.000 1.251 94 I HN 0.942 nan 8.210 nan 0.000 0.424 95 G N 5.187 114.040 108.800 0.089 0.000 5.426 95 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.297 95 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.297 95 G C -0.041 174.900 174.900 0.068 0.000 1.422 95 G CA 0.878 46.021 45.100 0.072 0.000 0.938 95 G HN 1.339 nan 8.290 nan 0.000 0.754 96 Q N -1.424 118.417 119.800 0.067 0.000 2.666 96 Q HA 0.662 5.002 4.340 -0.000 0.000 0.276 96 Q C -1.110 174.922 176.000 0.053 0.000 0.952 96 Q CA -0.198 55.643 55.803 0.062 0.000 0.850 96 Q CB 1.220 29.998 28.738 0.066 0.000 1.512 96 Q HN 1.988 nan 8.270 nan 0.000 0.395 97 A N 1.050 123.894 122.820 0.041 0.000 2.763 97 A HA 0.822 5.142 4.320 -0.000 0.000 0.325 97 A C -0.752 176.828 177.584 -0.006 0.000 1.209 97 A CA 0.093 52.145 52.037 0.025 0.000 0.764 97 A CB 0.577 19.592 19.000 0.025 0.000 1.120 97 A HN 0.902 nan 8.150 nan 0.000 0.463 98 A N 1.372 124.179 122.820 -0.022 0.000 2.320 98 A HA 0.945 5.265 4.320 -0.000 0.000 0.334 98 A C 0.999 178.493 177.584 -0.150 0.000 1.147 98 A CA 0.336 52.315 52.037 -0.098 0.000 0.820 98 A CB 0.580 19.541 19.000 -0.066 0.000 1.218 98 A HN 2.727 nan 8.150 nan 0.000 0.482 99 A N 0.620 123.234 122.820 -0.344 0.000 5.391 99 A HA -0.316 4.004 4.320 -0.000 0.000 0.315 99 A C 1.603 179.127 177.584 -0.100 0.000 1.874 99 A CA 2.488 54.276 52.037 -0.415 0.000 0.714 99 A CB -1.760 17.078 19.000 -0.269 0.000 1.335 99 A HN 2.081 nan 8.150 nan 0.000 0.382 100 M N 0.597 120.181 119.600 -0.026 0.000 2.260 100 M HA -0.025 4.455 4.480 -0.000 0.000 0.261 100 M C 1.880 178.231 176.300 0.085 0.000 1.066 100 M CA 2.834 58.143 55.300 0.014 0.000 1.082 100 M CB -1.364 31.227 32.600 -0.014 0.000 1.388 100 M HN 1.128 nan 8.290 nan 0.000 0.419 101 G N -0.983 107.840 108.800 0.039 0.000 2.418 101 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 101 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 101 G C 1.555 176.487 174.900 0.052 0.000 1.158 101 G CA 0.997 46.125 45.100 0.048 0.000 0.771 101 G HN 0.665 nan 8.290 nan 0.000 0.545 102 A N 0.287 123.126 122.820 0.031 0.000 1.933 102 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 102 A C 2.143 179.755 177.584 0.046 0.000 1.175 102 A CA 1.488 53.538 52.037 0.022 0.000 0.628 102 A CB -0.543 18.451 19.000 -0.010 0.000 0.814 102 A HN 0.375 nan 8.150 nan 0.000 0.444 103 F N 0.711 120.619 119.950 -0.070 0.000 2.069 103 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 103 F C 1.945 177.677 175.800 -0.114 0.000 1.113 103 F CA 2.070 60.011 58.000 -0.098 0.000 1.214 103 F CB -0.312 38.626 39.000 -0.104 0.000 0.978 103 F HN 0.159 nan 8.300 nan 0.000 0.474 104 L N -0.617 120.673 121.223 0.110 0.000 2.046 104 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 104 L C 2.414 179.245 176.870 -0.064 0.000 1.077 104 L CA 0.867 55.722 54.840 0.024 0.000 0.747 104 L CB -0.973 41.154 42.059 0.114 0.000 0.896 104 L HN 0.257 nan 8.230 nan 0.000 0.432 105 L N 0.343 121.543 121.223 -0.038 0.000 1.997 105 L HA -0.295 4.045 4.340 -0.000 0.000 0.216 105 L C 2.811 179.614 176.870 -0.110 0.000 1.074 105 L CA 2.446 57.253 54.840 -0.055 0.000 0.763 105 L CB -0.739 41.304 42.059 -0.026 0.000 0.890 105 L HN 0.451 nan 8.230 nan 0.000 0.434 106 S N -2.607 112.998 115.700 -0.158 0.000 2.453 106 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 106 S C 1.755 176.198 174.600 -0.262 0.000 1.005 106 S CA 0.832 58.911 58.200 -0.201 0.000 0.949 106 S CB -1.391 61.674 63.200 -0.224 0.000 0.774 106 S HN 0.528 nan 8.310 nan 0.000 0.510 107 C N 2.624 121.733 119.300 -0.317 0.000 2.509 107 C HA 0.478 4.938 4.460 -0.000 0.000 0.301 107 C C 1.601 176.550 174.990 -0.069 0.000 1.317 107 C CA -0.824 58.040 59.018 -0.256 0.000 1.667 107 C CB -2.073 25.455 27.740 -0.354 0.000 1.717 107 C HN 0.702 nan 8.230 nan 0.000 0.595 108 G N 0.149 108.890 108.800 -0.098 0.000 2.537 108 G HA2 0.502 4.462 3.960 -0.000 0.000 0.273 108 G HA3 0.502 4.462 3.960 -0.000 0.000 0.273 108 G C 0.025 174.875 174.900 -0.082 0.000 1.189 108 G CA -0.094 44.959 45.100 -0.078 0.000 0.881 108 G HN 0.580 nan 8.290 nan 0.000 0.535 109 A N 0.922 123.701 122.820 -0.070 0.000 2.566 109 A HA 0.227 4.547 4.320 -0.000 0.000 0.245 109 A C 0.831 178.354 177.584 -0.101 0.000 1.056 109 A CA 0.223 52.221 52.037 -0.063 0.000 0.757 109 A CB -0.115 18.857 19.000 -0.046 0.000 0.979 109 A HN 0.633 nan 8.150 nan 0.000 0.508 110 K N 1.526 121.879 120.400 -0.078 0.000 2.530 110 K HA 0.210 4.530 4.320 -0.000 0.000 0.280 110 K C 1.339 177.880 176.600 -0.099 0.000 1.004 110 K CA 1.222 57.456 56.287 -0.088 0.000 1.071 110 K CB 0.051 32.517 32.500 -0.057 0.000 0.876 110 K HN 1.474 nan 8.250 nan 0.000 0.487 111 G N 2.838 111.559 108.800 -0.131 0.000 2.199 111 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 111 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 111 G C 0.314 175.078 174.900 -0.227 0.000 0.982 111 G CA 0.339 45.366 45.100 -0.122 0.000 0.632 111 G HN 0.622 nan 8.290 nan 0.000 0.529 112 K N 0.054 120.243 120.400 -0.352 0.000 2.758 112 K HA 0.255 4.575 4.320 -0.000 0.000 0.208 112 K C 0.425 176.455 176.600 -0.950 0.000 1.091 112 K CA -0.416 55.512 56.287 -0.599 0.000 1.059 112 K CB 0.772 33.163 32.500 -0.182 0.000 0.801 112 K HN 0.244 nan 8.250 nan 0.000 0.470 113 R N 0.848 120.804 120.500 -0.907 0.000 2.229 113 R HA 0.397 4.737 4.340 -0.000 0.000 0.332 113 R C -0.881 174.968 176.300 -0.752 0.000 0.989 113 R CA -0.360 55.364 56.100 -0.626 0.000 0.842 113 R CB 0.568 30.681 30.300 -0.312 0.000 1.119 113 R HN -0.096 nan 8.270 nan 0.000 0.456 114 F N -0.148 119.774 119.950 -0.047 0.000 2.611 114 F HA 0.597 5.124 4.527 -0.000 0.000 0.324 114 F C 0.397 176.182 175.800 -0.026 0.000 1.061 114 F CA -0.971 57.008 58.000 -0.036 0.000 0.954 114 F CB 2.235 41.209 39.000 -0.044 0.000 1.301 114 F HN 0.302 nan 8.300 nan 0.000 0.482 115 S N 0.911 116.737 115.700 0.211 0.000 2.556 115 S HA 0.735 5.205 4.470 -0.000 0.000 0.271 115 S C -1.328 173.329 174.600 0.095 0.000 1.135 115 S CA -0.684 57.587 58.200 0.119 0.000 0.858 115 S CB 0.884 64.130 63.200 0.076 0.000 1.114 115 S HN 0.579 nan 8.310 nan 0.000 0.468 116 L N 3.756 125.024 121.223 0.074 0.000 2.439 116 L HA 0.375 4.715 4.340 -0.000 0.000 0.259 116 L C -1.429 175.426 176.870 -0.026 0.000 1.129 116 L CA -2.190 52.670 54.840 0.033 0.000 0.803 116 L CB 0.597 42.691 42.059 0.058 0.000 1.161 116 L HN 0.526 nan 8.230 nan 0.000 0.462 117 P HA -0.212 nan 4.420 nan 0.000 0.217 117 P C 0.788 177.901 177.300 -0.312 0.000 1.158 117 P CA 1.643 64.572 63.100 -0.286 0.000 0.887 117 P CB 0.056 31.457 31.700 -0.499 0.000 0.792 118 H N -2.168 116.917 119.070 0.025 0.000 2.520 118 H HA 0.312 4.868 4.556 -0.000 0.000 0.284 118 H C 0.288 175.629 175.328 0.022 0.000 1.037 118 H CA -0.016 56.043 56.048 0.018 0.000 1.168 118 H CB -0.188 29.581 29.762 0.012 0.000 1.497 118 H HN 0.096 nan 8.280 nan 0.000 0.547 119 S N 2.131 117.892 115.700 0.102 0.000 2.580 119 S HA 0.277 4.747 4.470 -0.000 0.000 0.274 119 S C 0.760 175.401 174.600 0.069 0.000 1.329 119 S CA -0.613 57.638 58.200 0.085 0.000 1.036 119 S CB 1.348 64.594 63.200 0.076 0.000 0.919 119 S HN 0.250 nan 8.310 nan 0.000 0.515 120 R N 1.506 122.047 120.500 0.067 0.000 2.393 120 R HA 0.580 4.920 4.340 -0.000 0.000 0.310 120 R C -0.920 175.421 176.300 0.068 0.000 0.968 120 R CA -0.565 55.576 56.100 0.068 0.000 0.867 120 R CB 0.504 30.849 30.300 0.076 0.000 1.124 120 R HN 0.427 nan 8.270 nan 0.000 0.450 121 I N 2.331 122.930 120.570 0.048 0.000 2.693 121 I HA 0.516 4.686 4.170 -0.000 0.000 0.303 121 I C 0.123 176.227 176.117 -0.021 0.000 1.025 121 I CA -0.577 60.732 61.300 0.015 0.000 1.086 121 I CB 1.647 39.648 38.000 0.003 0.000 1.268 121 I HN 0.309 nan 8.210 nan 0.000 0.440 122 M N 6.486 126.035 119.600 -0.084 0.000 2.325 122 M HA 0.527 5.007 4.480 -0.000 0.000 0.285 122 M C -2.027 174.147 176.300 -0.210 0.000 1.119 122 M CA -0.414 54.751 55.300 -0.224 0.000 0.959 122 M CB 2.024 34.367 32.600 -0.429 0.000 1.737 122 M HN 0.602 nan 8.290 nan 0.000 0.486 123 I N 2.129 122.618 120.570 -0.135 0.000 2.740 123 I HA 0.811 4.981 4.170 -0.000 0.000 0.303 123 I C -0.860 175.250 176.117 -0.013 0.000 1.044 123 I CA -0.494 60.756 61.300 -0.083 0.000 1.064 123 I CB 2.430 40.433 38.000 0.004 0.000 1.249 123 I HN 0.919 nan 8.210 nan 0.000 0.433 124 H N 2.026 121.074 119.070 -0.036 0.000 2.905 124 H HA 0.416 4.972 4.556 -0.000 0.000 0.280 124 H C -1.733 173.573 175.328 -0.036 0.000 1.445 124 H CA -1.198 54.824 56.048 -0.043 0.000 1.165 124 H CB 1.253 30.980 29.762 -0.059 0.000 1.857 124 H HN 0.797 nan 8.280 nan 0.000 0.567 125 Q N 1.080 120.865 119.800 -0.024 0.000 2.212 125 Q HA 0.503 4.843 4.340 -0.000 0.000 0.238 125 Q C -2.543 173.245 176.000 -0.353 0.000 0.955 125 Q CA -2.022 53.712 55.803 -0.114 0.000 0.906 125 Q CB 1.651 30.332 28.738 -0.096 0.000 1.215 125 Q HN 0.380 nan 8.270 nan 0.000 0.478 126 P HA 0.045 nan 4.420 nan 0.000 0.270 126 P C -0.972 176.193 177.300 -0.225 0.000 1.223 126 P CA 0.035 63.010 63.100 -0.209 0.000 0.785 126 P CB 0.649 32.282 31.700 -0.112 0.000 0.923 127 L N 0.591 121.713 121.223 -0.170 0.000 2.386 127 L HA 0.805 5.145 4.340 -0.000 0.000 0.271 127 L C 0.735 177.563 176.870 -0.069 0.000 0.993 127 L CA -0.194 54.574 54.840 -0.120 0.000 0.819 127 L CB 2.229 44.225 42.059 -0.105 0.000 1.294 127 L HN 0.636 nan 8.230 nan 0.000 0.414 128 G N 0.729 109.496 108.800 -0.054 0.000 2.634 128 G HA2 0.751 4.711 3.960 -0.000 0.000 0.309 128 G HA3 0.751 4.711 3.960 -0.000 0.000 0.309 128 G C -1.486 173.396 174.900 -0.029 0.000 1.299 128 G CA -0.061 45.016 45.100 -0.038 0.000 0.798 128 G HN 0.837 nan 8.290 nan 0.000 0.490 129 G N -1.961 106.825 108.800 -0.024 0.000 2.684 129 G HA2 0.929 4.889 3.960 -0.000 0.000 0.290 129 G HA3 0.929 4.889 3.960 -0.000 0.000 0.290 129 G C -1.290 173.600 174.900 -0.017 0.000 1.425 129 G CA 0.315 45.404 45.100 -0.019 0.000 0.822 129 G HN 1.967 nan 8.290 nan 0.000 0.482 130 A N -0.181 122.630 122.820 -0.014 0.000 2.577 130 A HA 0.808 5.128 4.320 -0.000 0.000 0.297 130 A C -0.958 176.620 177.584 -0.010 0.000 1.060 130 A CA -0.528 51.501 52.037 -0.013 0.000 0.697 130 A CB 1.586 20.578 19.000 -0.014 0.000 1.281 130 A HN 0.713 nan 8.150 nan 0.000 0.402 131 Q N 0.108 119.902 119.800 -0.009 0.000 2.495 131 Q HA 0.765 5.105 4.340 -0.000 0.000 0.287 131 Q C 0.220 176.216 176.000 -0.007 0.000 1.078 131 Q CA -0.386 55.413 55.803 -0.007 0.000 0.793 131 Q CB 2.529 31.263 28.738 -0.007 0.000 1.459 131 Q HN 2.429 nan 8.270 nan 0.000 0.422 132 G N 0.443 109.240 108.800 -0.006 0.000 2.416 132 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.203 132 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.203 132 G C -0.908 173.989 174.900 -0.006 0.000 1.227 132 G CA -0.819 44.277 45.100 -0.006 0.000 1.041 132 G HN 0.510 nan 8.290 nan 0.000 0.546 133 Q N -0.056 119.740 119.800 -0.005 0.000 2.524 133 Q HA 0.453 4.793 4.340 -0.000 0.000 0.246 133 Q C 1.918 177.914 176.000 -0.006 0.000 1.063 133 Q CA 0.263 56.062 55.803 -0.005 0.000 0.945 133 Q CB 0.688 29.423 28.738 -0.005 0.000 1.292 133 Q HN 1.253 nan 8.270 nan 0.000 0.518 134 A N 1.103 123.919 122.820 -0.005 0.000 1.933 134 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 134 A C 2.137 179.717 177.584 -0.006 0.000 1.175 134 A CA 1.985 54.019 52.037 -0.006 0.000 0.628 134 A CB -0.489 18.508 19.000 -0.005 0.000 0.814 134 A HN 0.697 nan 8.150 nan 0.000 0.444 135 S N 0.285 115.982 115.700 -0.006 0.000 2.356 135 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 135 S C 1.620 176.216 174.600 -0.007 0.000 1.032 135 S CA 1.442 59.638 58.200 -0.006 0.000 1.005 135 S CB -0.418 62.779 63.200 -0.005 0.000 0.867 135 S HN 0.636 nan 8.310 nan 0.000 0.449 136 D N 1.366 121.762 120.400 -0.007 0.000 2.097 136 D HA -0.004 4.636 4.640 -0.000 0.000 0.197 136 D C 1.924 178.219 176.300 -0.009 0.000 0.984 136 D CA 0.805 54.800 54.000 -0.008 0.000 0.826 136 D CB -0.413 40.383 40.800 -0.007 0.000 0.973 136 D HN 0.336 nan 8.370 nan 0.000 0.460 137 I N 1.223 121.788 120.570 -0.009 0.000 2.248 137 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 137 I C 2.492 178.603 176.117 -0.011 0.000 1.107 137 I CA 1.178 62.472 61.300 -0.010 0.000 1.373 137 I CB -0.197 37.797 38.000 -0.009 0.000 1.055 137 I HN 0.031 nan 8.210 nan 0.000 0.418 138 E N 1.290 121.484 120.200 -0.010 0.000 2.204 138 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 138 E C 2.289 178.882 176.600 -0.011 0.000 0.989 138 E CA 0.909 57.303 56.400 -0.010 0.000 0.824 138 E CB 0.072 29.767 29.700 -0.008 0.000 0.756 138 E HN 0.504 nan 8.360 nan 0.000 0.477 139 I N 0.644 121.207 120.570 -0.010 0.000 2.353 139 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 139 I C 2.260 178.369 176.117 -0.013 0.000 1.119 139 I CA 0.679 61.973 61.300 -0.011 0.000 1.417 139 I CB -0.064 37.931 38.000 -0.010 0.000 1.078 139 I HN 0.205 nan 8.210 nan 0.000 0.421 140 I N -0.294 120.268 120.570 -0.014 0.000 2.163 140 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 140 I C 2.786 178.891 176.117 -0.019 0.000 1.081 140 I CA 1.208 62.498 61.300 -0.017 0.000 1.353 140 I CB -0.395 37.595 38.000 -0.017 0.000 1.054 140 I HN 0.202 nan 8.210 nan 0.000 0.407 141 S N 1.497 117.187 115.700 -0.018 0.000 2.380 141 S HA -0.265 4.205 4.470 -0.000 0.000 0.229 141 S C 1.854 176.442 174.600 -0.019 0.000 1.050 141 S CA 2.288 60.476 58.200 -0.019 0.000 1.100 141 S CB -0.383 62.808 63.200 -0.016 0.000 0.984 141 S HN 0.415 nan 8.310 nan 0.000 0.434 142 N N 0.850 119.541 118.700 -0.016 0.000 2.244 142 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 142 N C 1.737 177.237 175.510 -0.016 0.000 1.016 142 N CA 1.226 54.267 53.050 -0.015 0.000 0.866 142 N CB -0.618 37.862 38.487 -0.012 0.000 0.980 142 N HN 0.523 nan 8.380 nan 0.000 0.430 143 E N 1.344 121.533 120.200 -0.017 0.000 2.072 143 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 143 E C 1.903 178.488 176.600 -0.024 0.000 0.982 143 E CA 0.450 56.839 56.400 -0.019 0.000 0.803 143 E CB -0.339 29.350 29.700 -0.018 0.000 0.755 143 E HN 0.371 nan 8.360 nan 0.000 0.453 144 I N -0.233 120.320 120.570 -0.028 0.000 2.315 144 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 144 I C 1.904 177.999 176.117 -0.037 0.000 1.117 144 I CA 0.784 62.062 61.300 -0.037 0.000 1.404 144 I CB 0.054 38.030 38.000 -0.040 0.000 1.071 144 I HN 0.152 nan 8.210 nan 0.000 0.419 145 L N 0.340 121.545 121.223 -0.030 0.000 2.046 145 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 145 L C 2.739 179.596 176.870 -0.022 0.000 1.077 145 L CA 1.281 56.105 54.840 -0.027 0.000 0.747 145 L CB -0.619 41.427 42.059 -0.022 0.000 0.896 145 L HN 0.222 nan 8.230 nan 0.000 0.432 146 R N 0.458 120.946 120.500 -0.019 0.000 2.083 146 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 146 R C 2.296 178.586 176.300 -0.016 0.000 1.137 146 R CA 1.561 57.653 56.100 -0.014 0.000 0.951 146 R CB -0.239 30.054 30.300 -0.012 0.000 0.851 146 R HN 0.282 nan 8.270 nan 0.000 0.434 147 L N 0.516 121.723 121.223 -0.027 0.000 2.141 147 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 147 L C 2.657 179.499 176.870 -0.046 0.000 1.094 147 L CA 1.336 56.152 54.840 -0.040 0.000 0.763 147 L CB -0.433 41.592 42.059 -0.056 0.000 0.908 147 L HN 0.245 nan 8.230 nan 0.000 0.437 148 K N 0.530 120.905 120.400 -0.041 0.000 2.026 148 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 148 K C 2.087 178.678 176.600 -0.015 0.000 1.048 148 K CA 1.537 57.802 56.287 -0.036 0.000 0.929 148 K CB -0.358 32.119 32.500 -0.038 0.000 0.713 148 K HN 0.273 nan 8.250 nan 0.000 0.439 149 G N 2.035 110.829 108.800 -0.010 0.000 2.421 149 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 149 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 149 G C 1.531 176.441 174.900 0.016 0.000 1.171 149 G CA 0.888 45.989 45.100 0.002 0.000 0.775 149 G HN 0.370 nan 8.290 nan 0.000 0.543 150 L N -0.216 121.017 121.223 0.016 0.000 2.013 150 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 150 L C 2.911 179.823 176.870 0.069 0.000 1.073 150 L CA 1.706 56.569 54.840 0.038 0.000 0.753 150 L CB -0.125 41.951 42.059 0.029 0.000 0.890 150 L HN 0.248 nan 8.230 nan 0.000 0.432 151 M N -0.631 118.993 119.600 0.040 0.000 2.254 151 M HA -0.152 4.328 4.480 -0.000 0.000 0.265 151 M C 1.827 178.224 176.300 0.162 0.000 1.066 151 M CA 1.118 56.479 55.300 0.101 0.000 1.123 151 M CB -0.404 32.147 32.600 -0.082 0.000 1.388 151 M HN 0.330 nan 8.290 nan 0.000 0.425 152 N N 0.377 119.126 118.700 0.081 0.000 2.166 152 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 152 N C 1.865 177.410 175.510 0.058 0.000 1.019 152 N CA 1.927 55.017 53.050 0.065 0.000 0.856 152 N CB -0.329 38.176 38.487 0.030 0.000 0.993 152 N HN 0.399 nan 8.380 nan 0.000 0.426 153 S N 0.700 116.434 115.700 0.057 0.000 2.371 153 S HA 0.050 4.520 4.470 -0.000 0.000 0.224 153 S C 2.167 176.793 174.600 0.044 0.000 1.029 153 S CA 0.365 58.590 58.200 0.041 0.000 0.978 153 S CB -0.539 62.685 63.200 0.041 0.000 0.833 153 S HN 0.191 nan 8.310 nan 0.000 0.466 154 I N 0.930 121.551 120.570 0.085 0.000 2.179 154 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 154 I C 2.528 178.606 176.117 -0.065 0.000 1.088 154 I CA 1.036 62.361 61.300 0.040 0.000 1.357 154 I CB -0.402 37.676 38.000 0.131 0.000 1.051 154 I HN 0.260 nan 8.210 nan 0.000 0.409 155 L N 1.032 122.257 121.223 0.002 0.000 2.017 155 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 155 L C 2.638 179.490 176.870 -0.030 0.000 1.073 155 L CA 2.196 57.013 54.840 -0.039 0.000 0.745 155 L CB -0.975 41.134 42.059 0.084 0.000 0.894 155 L HN 0.212 nan 8.230 nan 0.000 0.432 156 A N -1.363 121.452 122.820 -0.008 0.000 1.883 156 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 156 A C 2.312 179.865 177.584 -0.053 0.000 1.186 156 A CA 2.031 54.049 52.037 -0.033 0.000 0.624 156 A CB -0.732 18.255 19.000 -0.021 0.000 0.822 156 A HN 0.603 nan 8.150 nan 0.000 0.444 157 Q N -0.502 119.274 119.800 -0.040 0.000 2.124 157 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 157 Q C 1.620 177.583 176.000 -0.061 0.000 0.977 157 Q CA 1.576 57.355 55.803 -0.040 0.000 0.850 157 Q CB -0.148 28.579 28.738 -0.018 0.000 0.901 157 Q HN 0.666 nan 8.270 nan 0.000 0.429 158 N N -0.225 118.422 118.700 -0.088 0.000 2.381 158 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 158 N C 1.537 176.992 175.510 -0.092 0.000 1.025 158 N CA 1.522 54.505 53.050 -0.112 0.000 0.888 158 N CB 0.104 38.477 38.487 -0.190 0.000 0.965 158 N HN 0.337 nan 8.380 nan 0.000 0.438 159 S N -2.200 113.448 115.700 -0.087 0.000 2.524 159 S HA 0.338 4.808 4.470 -0.000 0.000 0.222 159 S C 1.378 175.903 174.600 -0.124 0.000 1.040 159 S CA 0.505 58.646 58.200 -0.098 0.000 0.915 159 S CB 0.980 64.114 63.200 -0.111 0.000 0.831 159 S HN 0.291 nan 8.310 nan 0.000 0.492 160 G N 1.070 109.804 108.800 -0.111 0.000 2.157 160 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.239 160 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.239 160 G C -0.154 174.665 174.900 -0.134 0.000 0.982 160 G CA -0.106 44.932 45.100 -0.104 0.000 0.650 160 G HN 0.483 nan 8.290 nan 0.000 0.527 161 Q N 0.993 120.686 119.800 -0.178 0.000 2.306 161 Q HA 0.535 4.875 4.340 -0.000 0.000 0.241 161 Q C 0.974 176.903 176.000 -0.119 0.000 0.948 161 Q CA 0.425 56.104 55.803 -0.207 0.000 0.886 161 Q CB 1.501 30.044 28.738 -0.325 0.000 1.227 161 Q HN 0.799 nan 8.270 nan 0.000 0.457 162 S N 0.697 116.338 115.700 -0.098 0.000 2.585 162 S HA 0.048 4.518 4.470 -0.000 0.000 0.273 162 S C 1.082 175.653 174.600 -0.049 0.000 1.339 162 S CA -0.625 57.538 58.200 -0.061 0.000 1.028 162 S CB 0.563 63.733 63.200 -0.050 0.000 0.906 162 S HN 0.596 nan 8.310 nan 0.000 0.528 163 L N 1.499 122.703 121.223 -0.031 0.000 2.042 163 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 163 L C 2.249 179.107 176.870 -0.020 0.000 1.076 163 L CA 2.021 56.850 54.840 -0.019 0.000 0.749 163 L CB -1.419 40.634 42.059 -0.011 0.000 0.893 163 L HN 0.834 nan 8.230 nan 0.000 0.432 164 E N -0.612 119.575 120.200 -0.023 0.000 2.085 164 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 164 E C 2.163 178.747 176.600 -0.027 0.000 0.994 164 E CA 1.483 57.870 56.400 -0.022 0.000 0.801 164 E CB -0.376 29.312 29.700 -0.020 0.000 0.743 164 E HN 0.542 nan 8.360 nan 0.000 0.453 165 Q N 0.075 119.854 119.800 -0.035 0.000 2.020 165 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 165 Q C 1.951 177.932 176.000 -0.032 0.000 0.982 165 Q CA 1.240 57.020 55.803 -0.040 0.000 0.838 165 Q CB -0.200 28.499 28.738 -0.064 0.000 0.899 165 Q HN 0.230 nan 8.270 nan 0.000 0.423 166 I N 0.491 121.050 120.570 -0.018 0.000 2.264 166 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 166 I C 2.147 178.248 176.117 -0.026 0.000 1.111 166 I CA 1.445 62.749 61.300 0.007 0.000 1.382 166 I CB -1.805 36.209 38.000 0.024 0.000 1.060 166 I HN 0.290 nan 8.210 nan 0.000 0.418 167 A N 1.290 124.096 122.820 -0.024 0.000 1.858 167 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 167 A C 2.372 179.932 177.584 -0.040 0.000 1.190 167 A CA 1.713 53.734 52.037 -0.025 0.000 0.617 167 A CB -0.563 18.426 19.000 -0.018 0.000 0.827 167 A HN 0.366 nan 8.150 nan 0.000 0.443 168 K N -0.283 120.091 120.400 -0.043 0.000 2.103 168 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 168 K C 1.514 178.065 176.600 -0.082 0.000 1.048 168 K CA 1.525 57.784 56.287 -0.047 0.000 0.930 168 K CB -0.255 32.224 32.500 -0.035 0.000 0.716 168 K HN 0.475 nan 8.250 nan 0.000 0.444 169 D N 0.198 120.505 120.400 -0.155 0.000 2.103 169 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 169 D C 1.944 178.085 176.300 -0.265 0.000 0.978 169 D CA 1.768 55.564 54.000 -0.340 0.000 0.829 169 D CB -0.449 39.932 40.800 -0.698 0.000 0.981 169 D HN 0.319 nan 8.370 nan 0.000 0.464 170 T N -1.271 113.183 114.554 -0.167 0.000 3.160 170 T HA -0.071 4.279 4.350 -0.000 0.000 0.257 170 T C 1.297 175.991 174.700 -0.011 0.000 1.147 170 T CA 0.591 62.659 62.100 -0.054 0.000 1.064 170 T CB 0.025 68.889 68.868 -0.007 0.000 0.949 170 T HN -0.124 nan 8.240 nan 0.000 0.526 171 D N 1.365 121.750 120.400 -0.026 0.000 2.190 171 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 171 D C 1.027 177.327 176.300 0.000 0.000 0.992 171 D CA 1.057 55.048 54.000 -0.015 0.000 0.854 171 D CB 0.266 41.059 40.800 -0.012 0.000 0.936 171 D HN 0.449 nan 8.370 nan 0.000 0.462 172 R N -0.342 120.174 120.500 0.028 0.000 2.836 172 R HA 0.254 4.594 4.340 -0.000 0.000 0.269 172 R C -1.255 175.094 176.300 0.081 0.000 1.010 172 R CA -0.933 55.196 56.100 0.049 0.000 0.930 172 R CB 1.222 31.556 30.300 0.057 0.000 1.218 172 R HN -0.057 nan 8.270 nan 0.000 0.473 173 D N 1.392 121.834 120.400 0.071 0.000 2.658 173 D HA -0.111 4.529 4.640 -0.000 0.000 0.230 173 D C -0.963 175.328 176.300 -0.014 0.000 1.118 173 D CA 1.174 55.163 54.000 -0.018 0.000 0.848 173 D CB 0.123 40.880 40.800 -0.071 0.000 1.160 173 D HN 0.168 nan 8.370 nan 0.000 0.497 174 F N 4.182 123.956 119.950 -0.293 0.000 2.359 174 F HA 0.281 4.808 4.527 -0.000 0.000 0.369 174 F C -1.105 174.495 175.800 -0.333 0.000 1.084 174 F CA -0.847 57.012 58.000 -0.235 0.000 1.096 174 F CB 0.115 38.998 39.000 -0.196 0.000 1.335 174 F HN 0.206 nan 8.300 nan 0.000 0.457 175 Y N 5.428 125.519 120.300 -0.348 0.000 2.301 175 Y HA 0.617 5.167 4.550 -0.000 0.000 0.325 175 Y C 0.265 175.880 175.900 -0.474 0.000 1.203 175 Y CA -0.263 57.654 58.100 -0.306 0.000 1.255 175 Y CB 1.228 39.578 38.460 -0.185 0.000 1.232 175 Y HN 0.414 nan 8.280 nan 0.000 0.501 176 M N 1.382 120.901 119.600 -0.135 0.000 2.465 176 M HA 0.315 4.795 4.480 -0.000 0.000 0.284 176 M C -0.720 175.555 176.300 -0.043 0.000 1.212 176 M CA -0.814 54.388 55.300 -0.163 0.000 0.910 176 M CB 2.521 35.005 32.600 -0.194 0.000 1.725 176 M HN 0.675 nan 8.290 nan 0.000 0.477 177 S N 0.737 116.418 115.700 -0.031 0.000 2.681 177 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 177 S C 1.073 175.680 174.600 0.012 0.000 1.209 177 S CA -0.149 58.053 58.200 0.004 0.000 0.988 177 S CB 1.267 64.471 63.200 0.007 0.000 1.006 177 S HN 0.806 nan 8.310 nan 0.000 0.558 178 A N 0.840 123.672 122.820 0.020 0.000 1.908 178 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 178 A C 2.180 179.780 177.584 0.027 0.000 1.181 178 A CA 1.931 53.982 52.037 0.023 0.000 0.627 178 A CB -0.959 18.049 19.000 0.012 0.000 0.818 178 A HN 0.902 nan 8.150 nan 0.000 0.445 179 K N -0.428 119.984 120.400 0.020 0.000 2.057 179 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 179 K C 1.972 178.597 176.600 0.042 0.000 1.050 179 K CA 1.497 57.800 56.287 0.027 0.000 0.935 179 K CB -0.146 32.365 32.500 0.019 0.000 0.715 179 K HN 0.651 nan 8.250 nan 0.000 0.439 180 E N -0.001 120.220 120.200 0.035 0.000 2.077 180 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 180 E C 1.931 178.589 176.600 0.096 0.000 0.989 180 E CA 1.108 57.539 56.400 0.051 0.000 0.800 180 E CB -0.121 29.578 29.700 -0.002 0.000 0.746 180 E HN 0.371 nan 8.360 nan 0.000 0.452 181 A N 1.653 124.513 122.820 0.067 0.000 1.972 181 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 181 A C 2.056 179.714 177.584 0.122 0.000 1.169 181 A CA 1.473 53.569 52.037 0.098 0.000 0.635 181 A CB -0.348 18.682 19.000 0.049 0.000 0.810 181 A HN 0.072 nan 8.150 nan 0.000 0.446 182 K N -0.143 120.307 120.400 0.084 0.000 2.057 182 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 182 K C 1.839 178.485 176.600 0.077 0.000 1.050 182 K CA 1.622 57.949 56.287 0.067 0.000 0.935 182 K CB -0.169 32.362 32.500 0.052 0.000 0.715 182 K HN 0.602 nan 8.250 nan 0.000 0.439 183 E N -0.729 119.529 120.200 0.096 0.000 2.150 183 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 183 E C 1.725 178.396 176.600 0.118 0.000 0.985 183 E CA 0.864 57.320 56.400 0.092 0.000 0.814 183 E CB -0.085 29.672 29.700 0.095 0.000 0.752 183 E HN 0.337 nan 8.360 nan 0.000 0.466 184 Y N 0.166 120.493 120.300 0.045 0.000 2.352 184 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 184 Y C 1.575 177.485 175.900 0.016 0.000 1.136 184 Y CA 1.648 59.779 58.100 0.052 0.000 1.227 184 Y CB 0.302 38.822 38.460 0.100 0.000 0.991 184 Y HN 0.130 nan 8.280 nan 0.000 0.545 185 G N -1.126 107.727 108.800 0.088 0.000 2.163 185 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.213 185 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.213 185 G C 0.887 175.803 174.900 0.028 0.000 0.991 185 G CA 0.301 45.403 45.100 0.003 0.000 0.653 185 G HN 0.385 nan 8.290 nan 0.000 0.518 186 L N 0.276 121.563 121.223 0.107 0.000 2.179 186 L HA 0.351 4.691 4.340 -0.000 0.000 0.208 186 L C 1.737 178.600 176.870 -0.012 0.000 1.096 186 L CA 1.385 56.261 54.840 0.060 0.000 0.779 186 L CB -0.228 41.896 42.059 0.109 0.000 0.922 186 L HN 0.603 nan 8.230 nan 0.000 0.443 187 I N -5.801 114.765 120.570 -0.006 0.000 3.206 187 I HA 0.384 4.554 4.170 -0.000 0.000 0.313 187 I C -0.191 175.891 176.117 -0.058 0.000 1.103 187 I CA -0.848 60.420 61.300 -0.053 0.000 0.985 187 I CB 1.623 39.612 38.000 -0.018 0.000 1.240 187 I HN -0.240 nan 8.210 nan 0.000 0.464 188 D N 0.474 120.805 120.400 -0.115 0.000 2.490 188 D HA 0.118 4.758 4.640 -0.000 0.000 0.244 188 D C 0.113 176.427 176.300 0.023 0.000 0.979 188 D CA 1.022 54.974 54.000 -0.081 0.000 0.924 188 D CB 0.740 41.434 40.800 -0.177 0.000 1.075 188 D HN 0.478 nan 8.370 nan 0.000 0.488 189 K N 0.823 121.293 120.400 0.116 0.000 2.464 189 K HA 0.420 4.740 4.320 -0.000 0.000 0.253 189 K C -1.541 175.212 176.600 0.254 0.000 0.933 189 K CA -0.521 55.908 56.287 0.237 0.000 0.801 189 K CB 2.798 35.531 32.500 0.389 0.000 1.271 189 K HN -0.311 nan 8.250 nan 0.000 0.430 190 V N 5.629 125.622 119.914 0.132 0.000 2.364 190 V HA 0.210 4.330 4.120 -0.000 0.000 0.272 190 V C 0.502 176.620 176.094 0.040 0.000 1.036 190 V CA -0.638 61.711 62.300 0.082 0.000 0.880 190 V CB 1.046 32.888 31.823 0.032 0.000 0.991 190 V HN 0.735 nan 8.190 nan 0.000 0.460 191 L N 5.765 126.999 121.223 0.019 0.000 2.697 191 L HA 0.091 4.431 4.340 -0.000 0.000 0.239 191 L C 1.163 178.008 176.870 -0.042 0.000 1.430 191 L CA 0.213 55.025 54.840 -0.047 0.000 1.193 191 L CB -0.908 41.101 42.059 -0.083 0.000 1.516 191 L HN 0.738 nan 8.230 nan 0.000 0.439 192 Q N 0.000 119.776 119.800 -0.039 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.770 55.803 -0.056 0.000 1.022 192 Q CB 0.000 28.711 28.738 -0.045 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481