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 2fpo_1_C DATA FIRST_RESID 10 DATA SEQUENCE GQIRIIGGQW RGRKLPVPDX XGLRPTTDRV RETLFNWLAP VIVDAQCLDC DATA SEQUENCE FAGSGALGLE ALSRYAAGAT LIEXDRAVSQ QLIKNLATLK AGNARVVNSN DATA SEQUENCE AXSFLAQKGT PHNIVFVDPP FRRGLLEETI NLLEDNGWLA DEALIYVESE DATA SEQUENCE VENGLPTVPA NWSLHREKVA GQVAYRLYQR EAQ 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 10 G C 0.000 174.887 174.900 -0.022 0.000 0.946 10 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 11 Q N 1.151 120.937 119.800 -0.024 0.000 2.352 11 Q HA 0.594 4.935 4.340 0.002 0.000 0.270 11 Q C -1.114 174.866 176.000 -0.033 0.000 1.006 11 Q CA -0.935 54.849 55.803 -0.031 0.000 0.880 11 Q CB 2.337 31.058 28.738 -0.030 0.000 1.392 11 Q HN 0.937 nan 8.270 nan 0.000 0.401 12 I N -0.586 119.959 120.570 -0.041 0.000 2.648 12 I HA 0.717 4.888 4.170 0.002 0.000 0.304 12 I C -0.812 175.276 176.117 -0.047 0.000 1.009 12 I CA -0.982 60.292 61.300 -0.043 0.000 1.114 12 I CB 1.993 39.964 38.000 -0.048 0.000 1.293 12 I HN 0.510 nan 8.210 nan 0.000 0.449 13 R N 5.078 125.551 120.500 -0.045 0.000 2.437 13 R HA 0.607 4.948 4.340 0.002 0.000 0.310 13 R C -1.123 175.149 176.300 -0.047 0.000 0.955 13 R CA -0.786 55.289 56.100 -0.042 0.000 0.851 13 R CB 1.545 31.824 30.300 -0.035 0.000 1.161 13 R HN 0.766 nan 8.270 nan 0.000 0.446 14 I N 5.866 126.414 120.570 -0.037 0.000 2.556 14 I HA -0.034 4.137 4.170 0.002 0.000 0.284 14 I C 1.398 177.484 176.117 -0.052 0.000 1.114 14 I CA 0.144 61.421 61.300 -0.040 0.000 1.418 14 I CB 1.084 39.102 38.000 0.028 0.000 1.394 14 I HN 0.719 nan 8.210 nan 0.000 0.552 15 I N 4.495 125.009 120.570 -0.093 0.000 2.296 15 I HA 0.073 4.244 4.170 0.002 0.000 0.242 15 I C 1.316 177.380 176.117 -0.088 0.000 1.087 15 I CA 0.672 61.919 61.300 -0.088 0.000 1.393 15 I CB -0.198 37.739 38.000 -0.104 0.000 1.093 15 I HN 0.692 nan 8.210 nan 0.000 0.421 16 G N -1.007 107.713 108.800 -0.133 0.000 3.015 16 G HA2 0.573 4.534 3.960 0.002 0.000 0.281 16 G HA3 0.573 4.534 3.960 0.002 0.000 0.281 16 G C -0.267 174.523 174.900 -0.183 0.000 1.386 16 G CA -0.174 44.850 45.100 -0.126 0.000 0.959 16 G HN 0.505 nan 8.290 nan 0.000 0.522 17 G N -0.661 108.035 108.800 -0.173 0.000 2.598 17 G HA2 -0.155 3.806 3.960 0.002 0.000 0.244 17 G HA3 -0.155 3.806 3.960 0.002 0.000 0.244 17 G C 1.224 175.940 174.900 -0.307 0.000 1.302 17 G CA 1.153 46.071 45.100 -0.305 0.000 0.903 17 G HN 1.417 nan 8.290 nan 0.000 0.575 18 Q N -1.474 117.961 119.800 -0.608 0.000 2.124 18 Q HA -0.086 4.255 4.340 0.002 0.000 0.202 18 Q C 1.456 177.286 176.000 -0.284 0.000 0.977 18 Q CA 2.092 57.636 55.803 -0.433 0.000 0.850 18 Q CB 0.005 28.366 28.738 -0.628 0.000 0.901 18 Q HN 0.697 nan 8.270 nan 0.000 0.429 19 W N 2.203 123.417 121.300 -0.142 0.000 3.305 19 W HA 0.363 5.024 4.660 0.001 0.000 0.392 19 W C 0.150 176.609 176.519 -0.100 0.000 1.121 19 W CA -1.133 56.148 57.345 -0.106 0.000 1.909 19 W CB -0.626 28.765 29.460 -0.116 0.000 1.065 19 W HN 0.140 nan 8.180 nan 0.000 0.714 20 R N 0.990 121.517 120.500 0.045 0.000 2.481 20 R HA 0.078 4.419 4.340 0.002 0.000 0.291 20 R C 1.508 177.823 176.300 0.026 0.000 0.934 20 R CA 1.755 57.859 56.100 0.008 0.000 1.116 20 R CB -0.074 30.216 30.300 -0.016 0.000 0.895 20 R HN 0.399 nan 8.270 nan 0.000 0.410 21 G N 3.654 112.458 108.800 0.007 0.000 2.168 21 G HA2 -0.347 3.614 3.960 0.002 0.000 0.263 21 G HA3 -0.347 3.614 3.960 0.002 0.000 0.263 21 G C 0.101 175.003 174.900 0.004 0.000 0.977 21 G CA 0.393 45.493 45.100 0.001 0.000 0.659 21 G HN 0.638 nan 8.290 nan 0.000 0.533 22 R N 0.132 120.644 120.500 0.020 0.000 2.390 22 R HA 0.482 4.823 4.340 0.002 0.000 0.291 22 R C 0.021 176.300 176.300 -0.034 0.000 1.070 22 R CA -0.027 56.071 56.100 -0.004 0.000 1.014 22 R CB 0.674 30.977 30.300 0.004 0.000 1.007 22 R HN 0.192 nan 8.270 nan 0.000 0.466 23 K N 2.813 123.185 120.400 -0.048 0.000 2.221 23 K HA 0.462 4.783 4.320 0.002 0.000 0.258 23 K C -0.903 175.655 176.600 -0.071 0.000 0.944 23 K CA -0.423 55.832 56.287 -0.052 0.000 0.823 23 K CB 1.489 33.965 32.500 -0.040 0.000 1.113 23 K HN 0.268 nan 8.250 nan 0.000 0.431 24 L N 4.187 125.365 121.223 -0.075 0.000 2.408 24 L HA 0.516 4.857 4.340 0.002 0.000 0.268 24 L C -2.367 174.463 176.870 -0.067 0.000 0.986 24 L CA -2.289 52.499 54.840 -0.087 0.000 0.820 24 L CB 2.062 44.051 42.059 -0.117 0.000 1.303 24 L HN 0.475 nan 8.230 nan 0.000 0.411 25 P HA 0.152 nan 4.420 nan 0.000 0.271 25 P C -0.893 176.380 177.300 -0.046 0.000 1.220 25 P CA -0.172 62.900 63.100 -0.048 0.000 0.768 25 P CB 1.306 32.980 31.700 -0.045 0.000 0.848 26 V N 1.261 121.154 119.914 -0.036 0.000 2.864 26 V HA 0.764 4.885 4.120 0.002 0.000 0.314 26 V C -2.653 173.428 176.094 -0.023 0.000 1.073 26 V CA -2.816 59.465 62.300 -0.031 0.000 0.956 26 V CB 1.384 33.190 31.823 -0.028 0.000 1.023 26 V HN 0.296 nan 8.190 nan 0.000 0.435 27 P HA 0.412 nan 4.420 nan 0.000 0.276 27 P C -0.648 176.647 177.300 -0.008 0.000 1.261 27 P CA -0.229 62.864 63.100 -0.013 0.000 0.800 27 P CB 0.429 32.123 31.700 -0.010 0.000 1.066 32 L N 3.222 124.456 121.223 0.019 0.000 2.485 32 L HA 0.321 4.662 4.340 0.002 0.000 0.275 32 L C 1.090 177.979 176.870 0.032 0.000 1.207 32 L CA -0.681 54.171 54.840 0.020 0.000 0.855 32 L CB 0.442 42.513 42.059 0.020 0.000 1.114 32 L HN 0.232 nan 8.230 nan 0.000 0.485 33 R N 4.269 124.785 120.500 0.026 0.000 2.421 33 R HA 0.116 4.457 4.340 0.002 0.000 0.305 33 R C -2.093 174.243 176.300 0.061 0.000 1.039 33 R CA -1.348 54.776 56.100 0.040 0.000 1.003 33 R CB 0.070 30.375 30.300 0.008 0.000 0.959 33 R HN 0.411 nan 8.270 nan 0.000 0.427 34 P HA -0.109 nan 4.420 nan 0.000 0.218 34 P C 0.383 177.759 177.300 0.128 0.000 1.149 34 P CA 1.215 64.395 63.100 0.134 0.000 0.817 34 P CB 0.317 32.139 31.700 0.204 0.000 0.785 35 T N -3.302 111.322 114.554 0.117 0.000 3.252 35 T HA 0.190 4.541 4.350 0.002 0.000 0.233 35 T C 1.099 175.803 174.700 0.008 0.000 0.975 35 T CA 0.986 63.119 62.100 0.055 0.000 1.318 35 T CB -0.223 68.669 68.868 0.041 0.000 1.014 35 T HN 0.184 nan 8.240 nan 0.000 0.418 36 T N -0.476 114.061 114.554 -0.029 0.000 2.680 36 T HA 0.112 4.463 4.350 0.002 0.000 0.283 36 T C -0.616 174.049 174.700 -0.059 0.000 1.774 36 T CA -0.077 62.003 62.100 -0.034 0.000 0.969 36 T CB 0.149 69.000 68.868 -0.028 0.000 2.053 36 T HN 0.086 nan 8.240 nan 0.000 0.426 37 D N 1.022 121.388 120.400 -0.056 0.000 2.311 37 D HA -0.114 4.527 4.640 0.002 0.000 0.212 37 D C 1.961 178.206 176.300 -0.092 0.000 0.972 37 D CA 1.144 55.104 54.000 -0.067 0.000 0.887 37 D CB -0.185 40.582 40.800 -0.056 0.000 0.915 37 D HN 0.554 nan 8.370 nan 0.000 0.497 38 R N 0.818 121.256 120.500 -0.104 0.000 2.152 38 R HA -0.060 4.281 4.340 0.002 0.000 0.232 38 R C 2.041 178.205 176.300 -0.228 0.000 1.117 38 R CA 0.725 56.739 56.100 -0.143 0.000 0.981 38 R CB -0.737 29.488 30.300 -0.125 0.000 0.870 38 R HN 0.008 nan 8.270 nan 0.000 0.451 39 V N 1.721 121.491 119.914 -0.240 0.000 2.233 39 V HA -0.239 3.882 4.120 0.002 0.000 0.247 39 V C 2.614 178.533 176.094 -0.292 0.000 1.050 39 V CA 2.223 64.320 62.300 -0.338 0.000 1.010 39 V CB -0.578 31.107 31.823 -0.230 0.000 0.637 39 V HN 0.373 nan 8.190 nan 0.000 0.444 40 R N -0.374 120.032 120.500 -0.155 0.000 2.096 40 R HA -0.172 4.169 4.340 0.002 0.000 0.235 40 R C 2.318 178.626 176.300 0.013 0.000 1.127 40 R CA 1.675 57.768 56.100 -0.012 0.000 0.968 40 R CB -0.303 30.001 30.300 0.007 0.000 0.861 40 R HN 0.639 nan 8.270 nan 0.000 0.440 41 E N -0.442 119.702 120.200 -0.093 0.000 2.051 41 E HA -0.148 4.203 4.350 0.002 0.000 0.192 41 E C 1.920 178.390 176.600 -0.216 0.000 0.991 41 E CA 1.813 58.151 56.400 -0.104 0.000 0.799 41 E CB -0.032 29.605 29.700 -0.105 0.000 0.748 41 E HN 0.302 nan 8.360 nan 0.000 0.449 42 T N 1.587 115.919 114.554 -0.370 0.000 2.708 42 T HA -0.149 4.202 4.350 0.002 0.000 0.266 42 T C 1.845 175.936 174.700 -1.016 0.000 1.037 42 T CA 0.914 62.614 62.100 -0.666 0.000 1.146 42 T CB -0.250 68.170 68.868 -0.747 0.000 0.865 42 T HN 0.027 nan 8.240 nan 0.000 0.435 43 L N 0.500 121.236 121.223 -0.811 0.000 2.027 43 L HA 0.120 4.461 4.340 0.002 0.000 0.206 43 L C 1.819 178.371 176.870 -0.531 0.000 1.074 43 L CA 1.715 56.091 54.840 -0.773 0.000 0.745 43 L CB -0.897 40.641 42.059 -0.868 0.000 0.898 43 L HN 0.178 nan 8.230 nan 0.000 0.433 44 F N -0.224 119.598 119.950 -0.213 0.000 2.661 44 F HA -0.057 4.471 4.527 0.001 0.000 0.298 44 F C 2.412 178.184 175.800 -0.047 0.000 1.137 44 F CA 0.984 58.934 58.000 -0.084 0.000 1.454 44 F CB -0.771 38.175 39.000 -0.089 0.000 1.103 44 F HN 0.344 nan 8.300 nan 0.000 0.577 45 N N 0.038 118.739 118.700 0.001 0.000 2.135 45 N HA -0.202 4.539 4.740 0.002 0.000 0.186 45 N C 1.803 177.403 175.510 0.150 0.000 1.027 45 N CA 1.412 54.483 53.050 0.036 0.000 0.849 45 N CB -0.240 38.234 38.487 -0.022 0.000 1.002 45 N HN 0.177 nan 8.380 nan 0.000 0.425 46 W N 1.523 122.816 121.300 -0.011 0.000 2.325 46 W HA -0.065 4.596 4.660 0.001 0.000 0.299 46 W C 2.100 178.611 176.519 -0.015 0.000 1.215 46 W CA 0.387 57.725 57.345 -0.013 0.000 1.244 46 W CB -0.912 28.534 29.460 -0.024 0.000 1.140 46 W HN 0.138 nan 8.180 nan 0.000 0.523 47 L N -0.365 120.966 121.223 0.180 0.000 2.567 47 L HA 0.135 4.476 4.340 0.002 0.000 0.225 47 L C 2.493 179.445 176.870 0.138 0.000 1.119 47 L CA 0.368 55.276 54.840 0.114 0.000 0.871 47 L CB -0.952 41.117 42.059 0.018 0.000 1.036 47 L HN -0.168 nan 8.230 nan 0.000 0.459 48 A N 1.601 124.509 122.820 0.147 0.000 1.915 48 A HA -0.188 4.132 4.320 0.002 0.000 0.220 48 A C -0.009 177.637 177.584 0.105 0.000 1.198 48 A CA 1.980 54.096 52.037 0.132 0.000 0.647 48 A CB -1.810 17.256 19.000 0.110 0.000 0.825 48 A HN 0.313 nan 8.150 nan 0.000 0.456 49 P HA -0.040 nan 4.420 nan 0.000 0.226 49 P C 1.012 178.349 177.300 0.063 0.000 1.153 49 P CA 1.611 64.752 63.100 0.068 0.000 0.777 49 P CB -0.027 31.709 31.700 0.060 0.000 0.794 50 V N -5.477 114.481 119.914 0.073 0.000 3.432 50 V HA 0.232 4.353 4.120 0.002 0.000 0.298 50 V C 1.672 177.816 176.094 0.083 0.000 1.464 50 V CA -0.122 62.215 62.300 0.062 0.000 1.046 50 V CB -0.630 31.216 31.823 0.038 0.000 0.887 50 V HN -0.116 nan 8.190 nan 0.000 0.441 51 I N 1.593 122.235 120.570 0.120 0.000 2.353 51 I HA 0.095 4.266 4.170 0.002 0.000 0.248 51 I C 1.015 177.217 176.117 0.142 0.000 1.119 51 I CA 1.179 62.578 61.300 0.165 0.000 1.417 51 I CB 0.178 38.331 38.000 0.255 0.000 1.078 51 I HN 0.152 nan 8.210 nan 0.000 0.421 52 V N 3.889 123.877 119.914 0.125 0.000 2.540 52 V HA 0.029 4.150 4.120 0.002 0.000 0.297 52 V C 0.601 176.746 176.094 0.086 0.000 1.024 52 V CA 0.574 62.945 62.300 0.119 0.000 1.105 52 V CB -0.022 31.852 31.823 0.086 0.000 0.938 52 V HN 0.551 nan 8.190 nan 0.000 0.482 53 D N 1.243 121.697 120.400 0.090 0.000 3.077 53 D HA -0.171 4.470 4.640 0.002 0.000 0.212 53 D C 0.543 176.883 176.300 0.067 0.000 1.125 53 D CA 1.363 55.403 54.000 0.067 0.000 0.970 53 D CB -1.126 39.699 40.800 0.042 0.000 1.110 53 D HN 0.927 nan 8.370 nan 0.000 0.419 54 A N 0.248 123.119 122.820 0.085 0.000 2.425 54 A HA 0.327 4.648 4.320 0.002 0.000 0.249 54 A C 0.701 178.345 177.584 0.099 0.000 1.084 54 A CA 0.077 52.163 52.037 0.083 0.000 0.781 54 A CB 0.627 19.683 19.000 0.093 0.000 1.019 54 A HN 0.001 nan 8.150 nan 0.000 0.490 55 Q N 0.752 120.607 119.800 0.091 0.000 2.314 55 Q HA 0.296 4.637 4.340 0.002 0.000 0.257 55 Q C -0.988 175.158 176.000 0.244 0.000 0.975 55 Q CA 0.164 56.051 55.803 0.139 0.000 0.933 55 Q CB 1.053 29.816 28.738 0.042 0.000 1.195 55 Q HN 0.755 nan 8.270 nan 0.000 0.426 56 C N 3.716 123.183 119.300 0.278 0.000 2.355 56 C HA 0.623 5.084 4.460 0.002 0.000 0.332 56 C C -0.126 174.940 174.990 0.127 0.000 1.255 56 C CA -0.927 58.201 59.018 0.184 0.000 1.792 56 C CB 0.658 28.543 27.740 0.242 0.000 2.300 56 C HN 0.688 nan 8.230 nan 0.000 0.515 57 L N 3.377 124.507 121.223 -0.154 0.000 2.349 57 L HA 0.564 4.905 4.340 0.002 0.000 0.278 57 L C -0.829 176.009 176.870 -0.054 0.000 0.996 57 L CA 0.340 54.998 54.840 -0.304 0.000 0.825 57 L CB 1.014 42.608 42.059 -0.776 0.000 1.243 57 L HN 0.646 nan 8.230 nan 0.000 0.412 58 D N 3.613 124.045 120.400 0.053 0.000 2.392 58 D HA 0.229 4.870 4.640 0.002 0.000 0.228 58 D C 0.518 176.777 176.300 -0.068 0.000 1.074 58 D CA -0.289 53.816 54.000 0.174 0.000 0.838 58 D CB 1.559 42.511 40.800 0.253 0.000 1.067 58 D HN 0.745 nan 8.370 nan 0.000 0.511 59 C N 3.047 122.285 119.300 -0.103 0.000 2.448 59 C HA 0.101 4.562 4.460 0.002 0.000 0.280 59 C C 0.782 175.258 174.990 -0.858 0.000 1.398 59 C CA -0.062 58.666 59.018 -0.483 0.000 1.774 59 C CB -1.053 26.391 27.740 -0.493 0.000 1.888 59 C HN 0.524 nan 8.230 nan 0.000 0.519 60 F N -0.395 119.538 119.950 -0.029 0.000 2.794 60 F HA 0.456 4.984 4.527 0.002 0.000 0.353 60 F C 1.022 176.809 175.800 -0.022 0.000 1.371 60 F CA -0.234 57.740 58.000 -0.043 0.000 1.173 60 F CB -0.189 38.782 39.000 -0.048 0.000 1.693 60 F HN -0.018 nan 8.300 nan 0.000 0.606 61 A N 1.067 123.914 122.820 0.045 0.000 1.969 61 A HA 0.321 4.642 4.320 0.002 0.000 0.218 61 A C 2.104 179.705 177.584 0.029 0.000 1.169 61 A CA 1.397 53.451 52.037 0.027 0.000 0.635 61 A CB -0.995 17.989 19.000 -0.026 0.000 0.810 61 A HN 1.014 nan 8.150 nan 0.000 0.445 62 G N -0.402 108.420 108.800 0.036 0.000 2.634 62 G HA2 -0.424 3.537 3.960 0.002 0.000 0.309 62 G HA3 -0.424 3.537 3.960 0.002 0.000 0.309 62 G C 1.430 176.330 174.900 0.000 0.000 1.265 62 G CA 2.096 47.212 45.100 0.026 0.000 0.998 62 G HN 1.568 nan 8.290 nan 0.000 0.551 63 S N 0.325 116.023 115.700 -0.004 0.000 2.420 63 S HA 0.205 4.676 4.470 0.002 0.000 0.237 63 S C 2.667 177.247 174.600 -0.033 0.000 1.023 63 S CA 1.907 60.096 58.200 -0.020 0.000 0.991 63 S CB -0.533 62.655 63.200 -0.020 0.000 0.792 63 S HN 2.879 nan 8.310 nan 0.000 0.488 64 G N 0.570 109.351 108.800 -0.031 0.000 2.141 64 G HA2 -0.167 3.794 3.960 0.002 0.000 0.242 64 G HA3 -0.167 3.794 3.960 0.002 0.000 0.242 64 G C 0.942 175.805 174.900 -0.061 0.000 0.982 64 G CA 0.521 45.596 45.100 -0.042 0.000 0.662 64 G HN 1.205 nan 8.290 nan 0.000 0.527 65 A N -0.061 122.723 122.820 -0.061 0.000 1.884 65 A HA 0.039 4.360 4.320 0.002 0.000 0.219 65 A C 2.472 179.986 177.584 -0.117 0.000 1.197 65 A CA 2.105 54.096 52.037 -0.077 0.000 0.637 65 A CB -0.395 18.572 19.000 -0.056 0.000 0.827 65 A HN 0.931 nan 8.150 nan 0.000 0.450 66 L N -1.370 119.758 121.223 -0.159 0.000 2.068 66 L HA -0.002 4.339 4.340 0.002 0.000 0.204 66 L C 2.896 179.604 176.870 -0.269 0.000 1.076 66 L CA 0.954 55.617 54.840 -0.295 0.000 0.753 66 L CB -1.011 40.629 42.059 -0.697 0.000 0.910 66 L HN 0.483 nan 8.230 nan 0.000 0.439 67 G N 0.511 109.212 108.800 -0.166 0.000 2.421 67 G HA2 -0.185 3.776 3.960 0.002 0.000 0.216 67 G HA3 -0.185 3.776 3.960 0.002 0.000 0.216 67 G C 1.644 176.565 174.900 0.035 0.000 1.171 67 G CA 0.528 45.632 45.100 0.007 0.000 0.775 67 G HN 0.189 nan 8.290 nan 0.000 0.543 68 L N -0.054 121.168 121.223 -0.002 0.000 2.093 68 L HA -0.007 4.334 4.340 0.002 0.000 0.208 68 L C 2.746 179.633 176.870 0.028 0.000 1.085 68 L CA 1.257 56.134 54.840 0.062 0.000 0.755 68 L CB -0.346 41.713 42.059 0.000 0.000 0.904 68 L HN 0.203 nan 8.230 nan 0.000 0.435 69 E N 0.668 120.765 120.200 -0.173 0.000 2.058 69 E HA -0.220 4.131 4.350 0.002 0.000 0.194 69 E C 2.166 178.423 176.600 -0.571 0.000 0.997 69 E CA 1.601 57.719 56.400 -0.469 0.000 0.801 69 E CB -0.148 29.077 29.700 -0.792 0.000 0.746 69 E HN 0.373 nan 8.360 nan 0.000 0.450 70 A N 0.491 123.131 122.820 -0.301 0.000 1.865 70 A HA -0.199 4.121 4.320 0.002 0.000 0.217 70 A C 2.347 179.908 177.584 -0.038 0.000 1.191 70 A CA 1.780 53.847 52.037 0.049 0.000 0.623 70 A CB -0.995 18.264 19.000 0.431 0.000 0.826 70 A HN 0.340 nan 8.150 nan 0.000 0.444 71 L N -0.671 120.551 121.223 -0.001 0.000 2.079 71 L HA -0.192 4.149 4.340 0.002 0.000 0.210 71 L C 2.893 179.470 176.870 -0.488 0.000 1.081 71 L CA 1.564 56.367 54.840 -0.061 0.000 0.752 71 L CB -0.484 41.704 42.059 0.215 0.000 0.896 71 L HN 0.494 nan 8.230 nan 0.000 0.433 72 S N -0.090 115.295 115.700 -0.524 0.000 2.382 72 S HA -0.114 4.357 4.470 0.002 0.000 0.228 72 S C 1.780 175.785 174.600 -0.992 0.000 1.027 72 S CA 1.051 58.693 58.200 -0.929 0.000 0.991 72 S CB -0.080 62.880 63.200 -0.399 0.000 0.823 72 S HN 0.361 nan 8.310 nan 0.000 0.469 73 R N -0.266 119.851 120.500 -0.638 0.000 2.423 73 R HA 0.168 4.509 4.340 0.002 0.000 0.248 73 R C -0.643 175.510 176.300 -0.244 0.000 1.019 73 R CA 0.053 55.878 56.100 -0.458 0.000 1.119 73 R CB -0.235 29.938 30.300 -0.212 0.000 1.176 73 R HN 0.476 nan 8.270 nan 0.000 0.526 74 Y N -2.418 117.780 120.300 -0.170 0.000 4.234 74 Y HA -0.270 4.280 4.550 0.001 0.000 0.239 74 Y C 0.388 176.265 175.900 -0.039 0.000 1.197 74 Y CA -0.075 57.954 58.100 -0.119 0.000 2.027 74 Y CB -2.486 35.914 38.460 -0.100 0.000 1.619 74 Y HN 0.257 nan 8.280 nan 0.000 0.704 75 A N 0.591 123.443 122.820 0.053 0.000 2.483 75 A HA 0.573 4.894 4.320 0.002 0.000 0.238 75 A C 1.511 179.150 177.584 0.092 0.000 1.070 75 A CA 0.433 52.531 52.037 0.101 0.000 0.770 75 A CB 0.409 19.489 19.000 0.134 0.000 1.008 75 A HN 1.001 nan 8.150 nan 0.000 0.497 76 A N 2.070 124.947 122.820 0.095 0.000 1.902 76 A HA 0.408 4.729 4.320 0.002 0.000 0.217 76 A C 1.278 178.916 177.584 0.091 0.000 1.181 76 A CA 1.866 53.952 52.037 0.082 0.000 0.623 76 A CB -0.504 18.536 19.000 0.066 0.000 0.818 76 A HN 2.239 nan 8.150 nan 0.000 0.443 77 G N -3.467 105.400 108.800 0.112 0.000 2.547 77 G HA2 0.647 4.608 3.960 0.002 0.000 0.291 77 G HA3 0.647 4.608 3.960 0.002 0.000 0.291 77 G C -1.357 173.642 174.900 0.165 0.000 1.471 77 G CA 0.089 45.265 45.100 0.127 0.000 0.798 77 G HN 1.184 nan 8.290 nan 0.000 0.504 78 A N 0.060 122.979 122.820 0.164 0.000 2.427 78 A HA 0.818 5.139 4.320 0.002 0.000 0.298 78 A C -0.370 177.299 177.584 0.142 0.000 1.036 78 A CA -0.489 51.654 52.037 0.178 0.000 0.701 78 A CB 1.744 20.853 19.000 0.182 0.000 1.250 78 A HN 0.869 nan 8.150 nan 0.000 0.412 79 T N 3.223 117.863 114.554 0.142 0.000 2.744 79 T HA 0.540 4.891 4.350 0.002 0.000 0.291 79 T C -0.382 174.289 174.700 -0.049 0.000 0.957 79 T CA 0.058 62.197 62.100 0.065 0.000 1.002 79 T CB 0.047 69.009 68.868 0.158 0.000 0.919 79 T HN 0.435 nan 8.240 nan 0.000 0.468 80 L N 5.205 126.373 121.223 -0.092 0.000 2.316 80 L HA 0.520 4.861 4.340 0.002 0.000 0.280 80 L C -0.490 176.238 176.870 -0.236 0.000 1.006 80 L CA -1.026 53.744 54.840 -0.117 0.000 0.836 80 L CB 1.089 43.118 42.059 -0.050 0.000 1.221 80 L HN 0.399 nan 8.230 nan 0.000 0.418 81 I N 2.557 122.931 120.570 -0.327 0.000 2.336 81 I HA 0.534 4.705 4.170 0.002 0.000 0.292 81 I C 0.028 175.982 176.117 -0.271 0.000 0.991 81 I CA -0.233 60.809 61.300 -0.430 0.000 1.227 81 I CB 1.325 38.934 38.000 -0.652 0.000 1.366 81 I HN 0.589 nan 8.210 nan 0.000 0.466 85 R N 2.554 123.057 120.500 0.005 0.000 2.081 85 R HA -0.096 4.245 4.340 0.002 0.000 0.235 85 R C 1.764 178.061 176.300 -0.004 0.000 1.131 85 R CA 1.961 58.060 56.100 -0.001 0.000 0.960 85 R CB -0.026 30.276 30.300 0.003 0.000 0.856 85 R HN 0.412 nan 8.270 nan 0.000 0.436 86 A N 0.214 123.033 122.820 -0.001 0.000 1.898 86 A HA -0.072 4.249 4.320 0.002 0.000 0.216 86 A C 2.261 179.840 177.584 -0.009 0.000 1.181 86 A CA 1.382 53.416 52.037 -0.005 0.000 0.620 86 A CB -0.454 18.545 19.000 -0.002 0.000 0.819 86 A HN 0.217 nan 8.150 nan 0.000 0.442 87 V N 1.003 120.913 119.914 -0.006 0.000 2.343 87 V HA -0.241 3.880 4.120 0.002 0.000 0.247 87 V C 3.026 179.109 176.094 -0.019 0.000 1.051 87 V CA 2.403 64.697 62.300 -0.010 0.000 1.036 87 V CB -0.932 30.890 31.823 -0.002 0.000 0.654 87 V HN 0.817 nan 8.190 nan 0.000 0.451 88 S N -0.337 115.351 115.700 -0.020 0.000 2.402 88 S HA -0.270 4.201 4.470 0.002 0.000 0.229 88 S C 1.890 176.473 174.600 -0.028 0.000 1.021 88 S CA 1.526 59.709 58.200 -0.029 0.000 0.974 88 S CB -0.432 62.747 63.200 -0.035 0.000 0.800 88 S HN 0.694 nan 8.310 nan 0.000 0.484 89 Q N 0.295 120.082 119.800 -0.023 0.000 2.079 89 Q HA -0.102 4.239 4.340 0.002 0.000 0.200 89 Q C 2.409 178.392 176.000 -0.028 0.000 0.974 89 Q CA 1.558 57.347 55.803 -0.022 0.000 0.840 89 Q CB -0.264 28.464 28.738 -0.017 0.000 0.898 89 Q HN 0.543 nan 8.270 nan 0.000 0.430 90 Q N 0.731 120.514 119.800 -0.029 0.000 2.119 90 Q HA -0.139 4.202 4.340 0.002 0.000 0.201 90 Q C 1.815 177.787 176.000 -0.046 0.000 0.972 90 Q CA 0.900 56.681 55.803 -0.036 0.000 0.847 90 Q CB -0.293 28.425 28.738 -0.032 0.000 0.903 90 Q HN 0.271 nan 8.270 nan 0.000 0.433 91 L N 0.108 121.305 121.223 -0.043 0.000 2.013 91 L HA -0.147 4.194 4.340 0.002 0.000 0.212 91 L C 1.993 178.830 176.870 -0.054 0.000 1.073 91 L CA 1.732 56.542 54.840 -0.050 0.000 0.753 91 L CB -0.827 41.206 42.059 -0.043 0.000 0.890 91 L HN 0.371 nan 8.230 nan 0.000 0.432 92 I N -0.715 119.828 120.570 -0.045 0.000 2.208 92 I HA -0.352 3.819 4.170 0.002 0.000 0.245 92 I C 2.389 178.475 176.117 -0.051 0.000 1.097 92 I CA 1.435 62.711 61.300 -0.041 0.000 1.363 92 I CB -0.307 37.675 38.000 -0.030 0.000 1.051 92 I HN 0.275 nan 8.210 nan 0.000 0.413 93 K N 0.328 120.696 120.400 -0.053 0.000 2.097 93 K HA -0.111 4.210 4.320 0.002 0.000 0.205 93 K C 1.855 178.403 176.600 -0.087 0.000 1.050 93 K CA 1.162 57.413 56.287 -0.061 0.000 0.938 93 K CB -0.232 32.237 32.500 -0.051 0.000 0.718 93 K HN 0.275 nan 8.250 nan 0.000 0.442 94 N N 1.345 119.986 118.700 -0.098 0.000 2.120 94 N HA -0.109 4.632 4.740 0.002 0.000 0.188 94 N C 1.852 177.247 175.510 -0.192 0.000 1.024 94 N CA 0.986 53.951 53.050 -0.141 0.000 0.852 94 N CB -0.288 38.119 38.487 -0.132 0.000 1.003 94 N HN 0.109 nan 8.380 nan 0.000 0.424 95 L N 0.607 121.740 121.223 -0.150 0.000 2.042 95 L HA -0.153 4.188 4.340 0.002 0.000 0.210 95 L C 2.372 179.157 176.870 -0.142 0.000 1.076 95 L CA 1.255 56.005 54.840 -0.151 0.000 0.749 95 L CB -0.502 41.513 42.059 -0.073 0.000 0.893 95 L HN 0.132 nan 8.230 nan 0.000 0.432 96 A N -0.521 122.237 122.820 -0.104 0.000 1.877 96 A HA -0.207 4.114 4.320 0.002 0.000 0.216 96 A C 2.358 179.876 177.584 -0.110 0.000 1.186 96 A CA 2.332 54.319 52.037 -0.083 0.000 0.620 96 A CB -0.950 18.015 19.000 -0.059 0.000 0.822 96 A HN 0.383 nan 8.150 nan 0.000 0.443 97 T N 0.601 115.071 114.554 -0.140 0.000 2.684 97 T HA -0.127 4.224 4.350 0.002 0.000 0.267 97 T C 1.665 176.228 174.700 -0.228 0.000 1.036 97 T CA 1.626 63.630 62.100 -0.160 0.000 1.148 97 T CB -0.414 68.355 68.868 -0.166 0.000 0.863 97 T HN 0.367 nan 8.240 nan 0.000 0.436 98 L N 0.371 121.376 121.223 -0.363 0.000 2.551 98 L HA 0.092 4.433 4.340 0.002 0.000 0.228 98 L C 0.807 177.498 176.870 -0.298 0.000 1.153 98 L CA 0.531 55.009 54.840 -0.603 0.000 0.851 98 L CB -0.468 40.889 42.059 -1.169 0.000 0.959 98 L HN 0.296 nan 8.230 nan 0.000 0.451 99 K N -0.308 120.004 120.400 -0.146 0.000 3.077 99 K HA -0.193 4.128 4.320 0.002 0.000 0.264 99 K C 0.171 176.807 176.600 0.060 0.000 1.008 99 K CA 0.390 56.664 56.287 -0.021 0.000 0.740 99 K CB -1.623 30.889 32.500 0.020 0.000 1.273 99 K HN 0.352 nan 8.250 nan 0.000 0.477 100 A N 0.349 123.188 122.820 0.031 0.000 2.391 100 A HA 0.500 4.821 4.320 0.002 0.000 0.316 100 A C 1.342 178.982 177.584 0.094 0.000 1.381 100 A CA 0.220 52.347 52.037 0.151 0.000 0.998 100 A CB 0.678 19.801 19.000 0.204 0.000 1.147 100 A HN 0.441 nan 8.150 nan 0.000 0.545 101 G N 1.850 110.709 108.800 0.099 0.000 2.683 101 G HA2 -0.092 3.869 3.960 0.002 0.000 0.213 101 G HA3 -0.092 3.869 3.960 0.002 0.000 0.213 101 G C 0.707 175.654 174.900 0.079 0.000 1.142 101 G CA 0.445 45.588 45.100 0.072 0.000 0.793 101 G HN 0.802 nan 8.290 nan 0.000 0.534 102 N N 0.887 119.648 118.700 0.101 0.000 2.623 102 N HA 0.446 5.187 4.740 0.002 0.000 0.263 102 N C -0.080 175.494 175.510 0.107 0.000 1.218 102 N CA 0.335 53.444 53.050 0.100 0.000 0.949 102 N CB 0.185 38.733 38.487 0.102 0.000 1.270 102 N HN 0.248 nan 8.380 nan 0.000 0.507 103 A N 0.535 123.410 122.820 0.092 0.000 2.612 103 A HA 0.793 5.114 4.320 0.002 0.000 0.293 103 A C -1.004 176.618 177.584 0.062 0.000 1.075 103 A CA -1.088 51.001 52.037 0.086 0.000 0.680 103 A CB 1.624 20.675 19.000 0.086 0.000 1.279 103 A HN 0.513 nan 8.150 nan 0.000 0.411 104 R N -0.180 120.351 120.500 0.052 0.000 2.698 104 R HA 0.793 5.133 4.340 0.002 0.000 0.275 104 R C -1.926 174.368 176.300 -0.011 0.000 1.001 104 R CA -0.767 55.349 56.100 0.028 0.000 0.896 104 R CB 1.777 32.105 30.300 0.047 0.000 1.218 104 R HN 0.418 nan 8.270 nan 0.000 0.462 105 V N 2.580 122.477 119.914 -0.028 0.000 2.417 105 V HA 0.403 4.524 4.120 0.002 0.000 0.291 105 V C -0.492 175.553 176.094 -0.082 0.000 1.024 105 V CA -0.788 61.473 62.300 -0.065 0.000 0.861 105 V CB 1.746 33.539 31.823 -0.050 0.000 0.985 105 V HN 0.587 nan 8.190 nan 0.000 0.436 106 V N 3.937 123.755 119.914 -0.159 0.000 2.357 106 V HA 0.355 4.476 4.120 0.002 0.000 0.284 106 V C 0.212 176.211 176.094 -0.159 0.000 1.018 106 V CA -0.726 61.473 62.300 -0.168 0.000 0.841 106 V CB 1.602 33.238 31.823 -0.312 0.000 0.991 106 V HN 0.861 nan 8.190 nan 0.000 0.437 107 N N 3.672 122.323 118.700 -0.080 0.000 2.605 107 N HA 0.281 5.022 4.740 0.002 0.000 0.258 107 N C -0.512 174.974 175.510 -0.040 0.000 1.156 107 N CA 0.487 53.502 53.050 -0.057 0.000 1.008 107 N CB 0.499 38.969 38.487 -0.027 0.000 1.354 107 N HN 0.783 nan 8.380 nan 0.000 0.509 108 S N 2.157 117.816 115.700 -0.069 0.000 2.565 108 S HA 0.329 4.800 4.470 0.002 0.000 0.269 108 S C -1.123 173.443 174.600 -0.057 0.000 1.153 108 S CA -1.094 57.088 58.200 -0.030 0.000 0.835 108 S CB 0.477 63.687 63.200 0.016 0.000 1.122 108 S HN 0.645 nan 8.310 nan 0.000 0.462 109 N N 2.199 120.892 118.700 -0.011 0.000 2.482 109 N HA 0.443 5.184 4.740 0.002 0.000 0.260 109 N C 0.444 175.915 175.510 -0.065 0.000 1.236 109 N CA -0.265 52.774 53.050 -0.019 0.000 0.938 109 N CB 1.076 39.589 38.487 0.043 0.000 1.128 109 N HN 0.669 nan 8.380 nan 0.000 0.448 113 F N 3.511 123.423 119.950 -0.063 0.000 2.134 113 F HA 0.155 4.683 4.527 0.001 0.000 0.299 113 F C 1.620 177.385 175.800 -0.058 0.000 1.097 113 F CA 1.593 59.549 58.000 -0.073 0.000 1.264 113 F CB -0.241 38.657 39.000 -0.169 0.000 1.001 113 F HN 0.157 nan 8.300 nan 0.000 0.479 114 L N -0.011 121.101 121.223 -0.185 0.000 2.395 114 L HA 0.076 4.417 4.340 0.002 0.000 0.218 114 L C 1.668 178.604 176.870 0.110 0.000 1.130 114 L CA 0.465 55.144 54.840 -0.268 0.000 0.826 114 L CB -0.790 41.088 42.059 -0.300 0.000 0.941 114 L HN 0.166 nan 8.230 nan 0.000 0.451 115 A N 1.186 124.035 122.820 0.048 0.000 3.074 115 A HA 0.279 4.600 4.320 0.002 0.000 0.251 115 A C 0.208 177.829 177.584 0.061 0.000 1.695 115 A CA -0.096 51.984 52.037 0.072 0.000 1.343 115 A CB -0.717 18.308 19.000 0.043 0.000 1.078 115 A HN 0.531 nan 8.150 nan 0.000 0.644 116 Q N -1.236 118.626 119.800 0.104 0.000 2.687 116 Q HA 0.415 4.756 4.340 0.002 0.000 0.295 116 Q C -0.805 175.172 176.000 -0.037 0.000 0.920 116 Q CA -1.146 54.672 55.803 0.025 0.000 0.766 116 Q CB 0.692 29.424 28.738 -0.010 0.000 1.467 116 Q HN 0.139 nan 8.270 nan 0.000 0.415 117 K N 0.524 120.846 120.400 -0.131 0.000 2.419 117 K HA 0.255 4.576 4.320 0.002 0.000 0.282 117 K C -0.067 176.210 176.600 -0.538 0.000 1.056 117 K CA 0.658 56.789 56.287 -0.261 0.000 1.035 117 K CB 0.050 32.438 32.500 -0.186 0.000 0.921 117 K HN 0.652 nan 8.250 nan 0.000 0.472 118 G N 1.776 109.975 108.800 -1.002 0.000 2.535 118 G HA2 0.239 4.200 3.960 0.002 0.000 0.303 118 G HA3 0.239 4.200 3.960 0.002 0.000 0.303 118 G C -0.874 173.372 174.900 -1.090 0.000 1.237 118 G CA -0.455 43.392 45.100 -2.089 0.000 0.986 118 G HN 0.531 nan 8.290 nan 0.000 0.494 119 T N 0.795 114.816 114.554 -0.889 0.000 2.856 119 T HA 0.632 4.983 4.350 0.002 0.000 0.283 119 T C -2.653 171.959 174.700 -0.147 0.000 1.008 119 T CA -1.698 60.205 62.100 -0.327 0.000 0.997 119 T CB 1.942 70.710 68.868 -0.168 0.000 0.992 119 T HN 0.276 nan 8.240 nan 0.000 0.454 120 P HA 0.323 nan 4.420 nan 0.000 0.276 120 P C -1.162 176.029 177.300 -0.182 0.000 1.235 120 P CA -0.133 62.932 63.100 -0.058 0.000 0.772 120 P CB 0.322 31.985 31.700 -0.062 0.000 0.871 121 H N 0.953 120.079 119.070 0.092 0.000 2.621 121 H HA 0.334 4.891 4.556 0.002 0.000 0.360 121 H C 1.075 176.405 175.328 0.004 0.000 1.163 121 H CA -0.463 55.624 56.048 0.064 0.000 1.194 121 H CB 1.141 30.957 29.762 0.091 0.000 1.649 121 H HN 0.333 nan 8.280 nan 0.000 0.532 122 N N 0.537 119.296 118.700 0.099 0.000 2.300 122 N HA 0.118 4.859 4.740 0.002 0.000 0.179 122 N C -0.472 175.017 175.510 -0.035 0.000 1.016 122 N CA 0.807 53.868 53.050 0.019 0.000 0.876 122 N CB 0.638 39.136 38.487 0.019 0.000 0.979 122 N HN 0.366 nan 8.380 nan 0.000 0.432 123 I N 0.741 121.276 120.570 -0.058 0.000 2.534 123 I HA 0.312 4.483 4.170 0.002 0.000 0.288 123 I C -1.326 174.568 176.117 -0.371 0.000 1.077 123 I CA -0.810 60.348 61.300 -0.237 0.000 1.051 123 I CB 2.596 40.433 38.000 -0.271 0.000 1.234 123 I HN -0.287 nan 8.210 nan 0.000 0.425 124 V N 6.072 125.741 119.914 -0.408 0.000 2.588 124 V HA 0.478 4.599 4.120 0.002 0.000 0.304 124 V C -0.889 175.007 176.094 -0.329 0.000 1.042 124 V CA -0.624 61.473 62.300 -0.339 0.000 0.877 124 V CB 1.919 33.667 31.823 -0.126 0.000 0.996 124 V HN 0.352 nan 8.190 nan 0.000 0.425 125 F N 3.347 123.377 119.950 0.134 0.000 2.411 125 F HA 0.636 5.164 4.527 0.001 0.000 0.352 125 F C 0.122 176.071 175.800 0.249 0.000 1.123 125 F CA -0.932 57.227 58.000 0.264 0.000 1.044 125 F CB 1.766 40.911 39.000 0.241 0.000 1.135 125 F HN 0.142 nan 8.300 nan 0.000 0.461 126 V N 2.499 122.673 119.914 0.434 0.000 2.320 126 V HA 0.235 4.356 4.120 0.002 0.000 0.268 126 V C -0.991 175.239 176.094 0.226 0.000 1.021 126 V CA -0.531 61.987 62.300 0.365 0.000 0.813 126 V CB 1.087 33.073 31.823 0.271 0.000 1.054 126 V HN 0.670 nan 8.190 nan 0.000 0.444 127 D N 6.197 126.758 120.400 0.269 0.000 2.434 127 D HA 0.380 5.021 4.640 0.002 0.000 0.275 127 D C -2.341 173.752 176.300 -0.345 0.000 1.172 127 D CA -1.735 52.278 54.000 0.021 0.000 0.916 127 D CB 1.856 42.762 40.800 0.176 0.000 1.041 127 D HN 0.288 nan 8.370 nan 0.000 0.501 128 P HA 0.214 nan 4.420 nan 0.000 0.274 128 P C -1.829 175.002 177.300 -0.781 0.000 1.237 128 P CA -1.151 61.035 63.100 -1.522 0.000 0.793 128 P CB 0.826 31.772 31.700 -1.256 0.000 0.977 129 P HA -0.047 nan 4.420 nan 0.000 0.222 129 P C -0.109 177.030 177.300 -0.270 0.000 1.147 129 P CA 1.383 64.229 63.100 -0.423 0.000 0.790 129 P CB -0.149 31.336 31.700 -0.357 0.000 0.780 130 F N -4.434 115.408 119.950 -0.180 0.000 2.693 130 F HA 0.555 5.083 4.527 0.002 0.000 0.309 130 F C 1.125 176.843 175.800 -0.138 0.000 1.129 130 F CA -1.446 56.479 58.000 -0.125 0.000 0.948 130 F CB 0.498 39.451 39.000 -0.078 0.000 1.315 130 F HN -0.448 nan 8.300 nan 0.000 0.447 131 R N 0.569 121.143 120.500 0.122 0.000 2.052 131 R HA 0.281 4.622 4.340 0.002 0.000 0.224 131 R C 0.367 176.726 176.300 0.097 0.000 1.149 131 R CA 0.313 56.433 56.100 0.035 0.000 0.962 131 R CB 0.070 30.377 30.300 0.012 0.000 0.856 131 R HN 0.716 nan 8.270 nan 0.000 0.433 132 R N -0.025 120.557 120.500 0.136 0.000 2.449 132 R HA 0.044 4.385 4.340 0.002 0.000 0.296 132 R C 0.377 176.779 176.300 0.170 0.000 1.047 132 R CA 0.992 57.153 56.100 0.101 0.000 1.018 132 R CB 0.667 30.993 30.300 0.044 0.000 0.962 132 R HN 0.748 nan 8.270 nan 0.000 0.428 133 G N 2.116 110.986 108.800 0.116 0.000 2.241 133 G HA2 -0.276 3.685 3.960 0.002 0.000 0.244 133 G HA3 -0.276 3.685 3.960 0.002 0.000 0.244 133 G C 0.508 175.493 174.900 0.141 0.000 0.998 133 G CA 0.141 45.324 45.100 0.137 0.000 0.621 133 G HN 0.554 nan 8.290 nan 0.000 0.519 134 L N -1.426 119.866 121.223 0.115 0.000 2.678 134 L HA 0.409 4.750 4.340 0.002 0.000 0.211 134 L C 2.319 179.210 176.870 0.036 0.000 1.043 134 L CA 0.587 55.463 54.840 0.060 0.000 0.881 134 L CB -0.447 41.560 42.059 -0.087 0.000 1.361 134 L HN 0.188 nan 8.230 nan 0.000 0.484 135 L N 0.994 122.213 121.223 -0.007 0.000 1.988 135 L HA -0.163 4.178 4.340 0.002 0.000 0.207 135 L C 2.376 179.234 176.870 -0.020 0.000 1.071 135 L CA 2.115 56.943 54.840 -0.020 0.000 0.744 135 L CB -0.468 41.563 42.059 -0.047 0.000 0.893 135 L HN 0.277 nan 8.230 nan 0.000 0.433 136 E N -0.758 119.421 120.200 -0.036 0.000 2.058 136 E HA -0.294 4.056 4.350 0.002 0.000 0.194 136 E C 1.919 178.483 176.600 -0.059 0.000 0.997 136 E CA 1.627 57.984 56.400 -0.071 0.000 0.801 136 E CB -0.009 29.655 29.700 -0.059 0.000 0.746 136 E HN 0.555 nan 8.360 nan 0.000 0.450 137 E N -0.101 120.091 120.200 -0.014 0.000 2.038 137 E HA -0.171 4.180 4.350 0.002 0.000 0.195 137 E C 2.150 178.760 176.600 0.016 0.000 1.000 137 E CA 2.036 58.440 56.400 0.006 0.000 0.803 137 E CB -0.531 29.189 29.700 0.034 0.000 0.750 137 E HN 0.235 nan 8.360 nan 0.000 0.448 138 T N 0.773 115.355 114.554 0.047 0.000 2.720 138 T HA -0.122 4.229 4.350 0.002 0.000 0.268 138 T C 1.955 176.686 174.700 0.051 0.000 1.037 138 T CA 1.171 63.313 62.100 0.069 0.000 1.144 138 T CB -0.311 68.664 68.868 0.178 0.000 0.864 138 T HN 0.083 nan 8.240 nan 0.000 0.444 139 I N 1.371 121.944 120.570 0.007 0.000 2.226 139 I HA -0.207 3.964 4.170 0.002 0.000 0.245 139 I C 2.311 178.359 176.117 -0.116 0.000 1.100 139 I CA 1.401 62.655 61.300 -0.077 0.000 1.374 139 I CB -0.456 37.356 38.000 -0.313 0.000 1.057 139 I HN 0.325 nan 8.210 nan 0.000 0.413 140 N N 0.557 119.189 118.700 -0.114 0.000 2.188 140 N HA -0.129 4.612 4.740 0.002 0.000 0.184 140 N C 1.932 177.457 175.510 0.025 0.000 1.018 140 N CA 0.862 53.865 53.050 -0.079 0.000 0.858 140 N CB -0.056 38.386 38.487 -0.075 0.000 0.989 140 N HN 0.234 nan 8.380 nan 0.000 0.426 141 L N 0.771 122.027 121.223 0.054 0.000 2.012 141 L HA -0.185 4.156 4.340 0.002 0.000 0.210 141 L C 2.136 179.148 176.870 0.237 0.000 1.073 141 L CA 1.018 55.928 54.840 0.116 0.000 0.748 141 L CB -0.483 41.618 42.059 0.070 0.000 0.891 141 L HN 0.215 nan 8.230 nan 0.000 0.431 142 L N -0.463 120.892 121.223 0.219 0.000 2.017 142 L HA -0.229 4.112 4.340 0.002 0.000 0.208 142 L C 2.684 179.790 176.870 0.394 0.000 1.073 142 L CA 1.271 56.320 54.840 0.348 0.000 0.745 142 L CB -0.429 41.817 42.059 0.311 0.000 0.894 142 L HN 0.246 nan 8.230 nan 0.000 0.432 143 E N 0.322 120.722 120.200 0.333 0.000 2.072 143 E HA -0.220 4.131 4.350 0.002 0.000 0.191 143 E C 1.682 178.393 176.600 0.186 0.000 0.985 143 E CA 1.598 58.180 56.400 0.302 0.000 0.801 143 E CB -0.044 29.790 29.700 0.223 0.000 0.750 143 E HN 0.356 nan 8.360 nan 0.000 0.452 144 D N -0.406 120.079 120.400 0.143 0.000 2.234 144 D HA -0.024 4.617 4.640 0.002 0.000 0.205 144 D C 0.574 176.918 176.300 0.073 0.000 0.962 144 D CA 0.624 54.676 54.000 0.087 0.000 0.855 144 D CB -0.090 40.746 40.800 0.061 0.000 0.951 144 D HN 0.145 nan 8.370 nan 0.000 0.500 145 N N -0.411 118.362 118.700 0.121 0.000 2.238 145 N HA 0.208 4.949 4.740 0.002 0.000 0.222 145 N C 0.801 176.177 175.510 -0.223 0.000 1.133 145 N CA 0.350 53.409 53.050 0.014 0.000 0.854 145 N CB 1.183 39.761 38.487 0.153 0.000 1.041 145 N HN 0.102 nan 8.380 nan 0.000 0.510 146 G N 0.203 108.944 108.800 -0.098 0.000 2.160 146 G HA2 -0.260 3.701 3.960 0.002 0.000 0.244 146 G HA3 -0.260 3.701 3.960 0.002 0.000 0.244 146 G C 0.531 175.303 174.900 -0.214 0.000 1.022 146 G CA 0.034 45.037 45.100 -0.160 0.000 0.741 146 G HN 0.470 nan 8.290 nan 0.000 0.508 147 W N -0.264 121.085 121.300 0.083 0.000 2.937 147 W HA 0.495 5.155 4.660 0.001 0.000 0.245 147 W C 1.285 177.912 176.519 0.180 0.000 1.306 147 W CA -0.117 57.321 57.345 0.154 0.000 1.470 147 W CB 0.308 29.849 29.460 0.134 0.000 1.132 147 W HN 0.189 nan 8.180 nan 0.000 0.675 148 L N 0.548 121.924 121.223 0.256 0.000 2.322 148 L HA 0.613 4.954 4.340 0.002 0.000 0.281 148 L C 0.640 177.547 176.870 0.062 0.000 1.014 148 L CA -1.256 53.673 54.840 0.149 0.000 0.815 148 L CB 0.922 43.036 42.059 0.093 0.000 1.247 148 L HN -0.260 nan 8.230 nan 0.000 0.421 149 A N 1.577 124.417 122.820 0.033 0.000 2.448 149 A HA 0.058 4.379 4.320 0.002 0.000 0.239 149 A C 0.850 178.421 177.584 -0.023 0.000 1.080 149 A CA -0.217 51.816 52.037 -0.006 0.000 0.779 149 A CB 0.172 19.164 19.000 -0.013 0.000 1.026 149 A HN 0.856 nan 8.150 nan 0.000 0.499 150 D N -0.055 120.331 120.400 -0.023 0.000 2.133 150 D HA -0.165 4.476 4.640 0.002 0.000 0.192 150 D C 1.111 177.387 176.300 -0.041 0.000 1.001 150 D CA 2.236 56.222 54.000 -0.023 0.000 0.844 150 D CB 0.126 40.916 40.800 -0.018 0.000 0.944 150 D HN 0.802 nan 8.370 nan 0.000 0.447 151 E N -0.360 119.810 120.200 -0.050 0.000 2.651 151 E HA 0.396 4.747 4.350 0.002 0.000 0.213 151 E C -0.651 175.886 176.600 -0.105 0.000 1.028 151 E CA -0.394 55.964 56.400 -0.070 0.000 1.183 151 E CB 0.303 29.976 29.700 -0.046 0.000 1.188 151 E HN 0.121 nan 8.360 nan 0.000 0.444 152 A N 0.704 123.447 122.820 -0.128 0.000 2.520 152 A HA 0.199 4.520 4.320 0.002 0.000 0.235 152 A C -0.219 177.229 177.584 -0.227 0.000 1.065 152 A CA 0.165 52.109 52.037 -0.155 0.000 0.764 152 A CB 0.291 19.201 19.000 -0.151 0.000 1.002 152 A HN 0.444 nan 8.150 nan 0.000 0.502 153 L N 1.771 122.880 121.223 -0.191 0.000 2.296 153 L HA 0.476 4.817 4.340 0.002 0.000 0.286 153 L C -0.994 175.759 176.870 -0.196 0.000 1.023 153 L CA -0.328 54.397 54.840 -0.192 0.000 0.812 153 L CB 1.391 43.379 42.059 -0.119 0.000 1.223 153 L HN 0.556 nan 8.230 nan 0.000 0.421 154 I N 3.529 123.991 120.570 -0.180 0.000 2.410 154 I HA 0.217 4.388 4.170 0.002 0.000 0.286 154 I C -0.691 175.534 176.117 0.179 0.000 1.009 154 I CA -0.412 60.834 61.300 -0.090 0.000 1.111 154 I CB 1.246 39.056 38.000 -0.315 0.000 1.262 154 I HN 0.315 nan 8.210 nan 0.000 0.443 155 Y N 7.342 127.702 120.300 0.101 0.000 2.336 155 Y HA 0.669 5.220 4.550 0.001 0.000 0.335 155 Y C -0.807 175.277 175.900 0.306 0.000 1.046 155 Y CA -0.621 57.627 58.100 0.248 0.000 1.198 155 Y CB 0.912 39.570 38.460 0.331 0.000 1.182 155 Y HN 0.321 nan 8.280 nan 0.000 0.502 156 V N 7.131 126.900 119.914 -0.241 0.000 2.483 156 V HA 0.297 4.417 4.120 0.002 0.000 0.297 156 V C -0.780 175.070 176.094 -0.406 0.000 1.027 156 V CA -1.046 61.151 62.300 -0.171 0.000 0.855 156 V CB 1.611 33.546 31.823 0.187 0.000 0.995 156 V HN 0.778 nan 8.190 nan 0.000 0.424 157 E N 3.799 123.772 120.200 -0.378 0.000 2.165 157 E HA 0.739 5.090 4.350 0.002 0.000 0.266 157 E C -0.664 175.815 176.600 -0.202 0.000 0.889 157 E CA -0.188 56.041 56.400 -0.286 0.000 0.756 157 E CB 1.644 31.282 29.700 -0.103 0.000 1.131 157 E HN 0.878 nan 8.360 nan 0.000 0.411 158 S N 2.041 117.610 115.700 -0.219 0.000 2.587 158 S HA 0.232 4.703 4.470 0.002 0.000 0.269 158 S C -0.726 173.778 174.600 -0.159 0.000 1.154 158 S CA -1.205 56.898 58.200 -0.161 0.000 0.824 158 S CB 0.745 63.882 63.200 -0.106 0.000 1.118 158 S HN 0.618 nan 8.310 nan 0.000 0.462 159 E N 0.747 120.883 120.200 -0.106 0.000 2.442 159 E HA 0.363 4.714 4.350 0.002 0.000 0.262 159 E C 0.515 177.077 176.600 -0.062 0.000 1.004 159 E CA -0.921 55.431 56.400 -0.080 0.000 0.928 159 E CB 0.204 29.878 29.700 -0.042 0.000 0.937 159 E HN 0.917 nan 8.360 nan 0.000 0.446 160 V N 0.514 120.396 119.914 -0.054 0.000 2.673 160 V HA 0.110 4.231 4.120 0.002 0.000 0.303 160 V C -0.040 176.044 176.094 -0.018 0.000 1.046 160 V CA -0.186 62.094 62.300 -0.032 0.000 1.126 160 V CB 0.317 32.126 31.823 -0.023 0.000 0.934 160 V HN 0.791 nan 8.190 nan 0.000 0.487 161 E N 2.764 122.958 120.200 -0.010 0.000 2.285 161 E HA 0.332 4.683 4.350 0.002 0.000 0.254 161 E C -0.337 176.262 176.600 -0.001 0.000 1.011 161 E CA -0.906 55.491 56.400 -0.005 0.000 0.873 161 E CB 0.993 30.691 29.700 -0.003 0.000 1.229 161 E HN 0.858 nan 8.360 nan 0.000 0.422 162 N N 0.546 119.246 118.700 -0.001 0.000 2.448 162 N HA 0.245 4.986 4.740 0.002 0.000 0.250 162 N C -0.286 175.227 175.510 0.005 0.000 1.136 162 N CA 0.216 53.267 53.050 0.002 0.000 0.953 162 N CB -0.097 38.391 38.487 0.001 0.000 1.251 162 N HN 0.662 nan 8.380 nan 0.000 0.502 163 G N 1.903 110.708 108.800 0.008 0.000 2.685 163 G HA2 -0.204 3.757 3.960 0.002 0.000 0.387 163 G HA3 -0.204 3.757 3.960 0.002 0.000 0.387 163 G C -0.670 174.242 174.900 0.019 0.000 1.324 163 G CA -0.870 44.238 45.100 0.013 0.000 0.878 163 G HN 0.473 nan 8.290 nan 0.000 0.527 164 L N 1.422 122.663 121.223 0.030 0.000 2.399 164 L HA 0.465 4.806 4.340 0.002 0.000 0.266 164 L C -1.190 175.707 176.870 0.045 0.000 1.114 164 L CA -1.680 53.191 54.840 0.051 0.000 0.804 164 L CB 0.683 42.789 42.059 0.078 0.000 1.146 164 L HN 0.504 nan 8.230 nan 0.000 0.451 165 P HA 0.074 nan 4.420 nan 0.000 0.273 165 P C -0.815 176.478 177.300 -0.013 0.000 1.258 165 P CA -0.408 62.701 63.100 0.015 0.000 0.802 165 P CB 0.212 31.923 31.700 0.019 0.000 1.040 166 T N -2.166 112.348 114.554 -0.067 0.000 2.767 166 T HA 0.592 4.943 4.350 0.002 0.000 0.284 166 T C -0.076 174.487 174.700 -0.228 0.000 0.973 166 T CA -0.705 61.330 62.100 -0.109 0.000 0.996 166 T CB 0.453 69.267 68.868 -0.090 0.000 0.927 166 T HN 0.332 nan 8.240 nan 0.000 0.456 167 V N -0.068 119.675 119.914 -0.285 0.000 3.001 167 V HA 0.809 4.930 4.120 0.002 0.000 0.314 167 V C -2.834 172.966 176.094 -0.491 0.000 1.099 167 V CA -3.001 58.958 62.300 -0.568 0.000 0.989 167 V CB 0.820 32.263 31.823 -0.633 0.000 1.040 167 V HN 0.658 nan 8.190 nan 0.000 0.434 168 P HA 0.216 nan 4.420 nan 0.000 0.269 168 P C 0.805 178.015 177.300 -0.150 0.000 1.211 168 P CA 0.518 63.374 63.100 -0.407 0.000 0.781 168 P CB 0.532 31.953 31.700 -0.464 0.000 0.877 169 A N 2.312 125.107 122.820 -0.042 0.000 2.121 169 A HA -0.162 4.159 4.320 0.002 0.000 0.218 169 A C 1.445 179.090 177.584 0.102 0.000 1.154 169 A CA 1.458 53.512 52.037 0.027 0.000 0.679 169 A CB -0.983 18.028 19.000 0.020 0.000 0.795 169 A HN 0.722 nan 8.150 nan 0.000 0.458 170 N N -1.881 116.917 118.700 0.163 0.000 2.270 170 N HA 0.006 4.747 4.740 0.002 0.000 0.198 170 N C -0.704 175.010 175.510 0.339 0.000 1.117 170 N CA -0.261 52.919 53.050 0.216 0.000 0.845 170 N CB -0.189 38.406 38.487 0.180 0.000 0.980 170 N HN 0.422 nan 8.380 nan 0.000 0.486 171 W N 2.276 123.577 121.300 0.002 0.000 2.390 171 W HA 0.511 5.171 4.660 0.001 0.000 0.312 171 W C 0.211 176.797 176.519 0.111 0.000 1.123 171 W CA -0.987 56.371 57.345 0.023 0.000 1.202 171 W CB 1.103 30.511 29.460 -0.087 0.000 1.251 171 W HN -0.005 nan 8.180 nan 0.000 0.511 172 S N 2.639 118.532 115.700 0.322 0.000 2.521 172 S HA 0.634 5.105 4.470 0.002 0.000 0.295 172 S C -1.251 173.523 174.600 0.290 0.000 1.098 172 S CA -0.969 57.420 58.200 0.316 0.000 0.999 172 S CB 1.683 65.026 63.200 0.239 0.000 1.034 172 S HN 0.384 nan 8.310 nan 0.000 0.483 173 L N 3.002 124.359 121.223 0.224 0.000 2.369 173 L HA 0.433 4.774 4.340 0.002 0.000 0.279 173 L C 0.327 177.222 176.870 0.042 0.000 1.108 173 L CA 0.685 55.463 54.840 -0.105 0.000 0.852 173 L CB -0.179 41.763 42.059 -0.195 0.000 1.169 173 L HN 0.905 nan 8.230 nan 0.000 0.452 174 H N 3.982 122.885 119.070 -0.278 0.000 2.615 174 H HA 0.434 4.991 4.556 0.002 0.000 0.275 174 H C -0.146 174.958 175.328 -0.372 0.000 0.981 174 H CA 0.297 56.193 56.048 -0.254 0.000 1.252 174 H CB 0.562 30.190 29.762 -0.223 0.000 1.447 174 H HN 0.391 nan 8.280 nan 0.000 0.498 175 R N 0.509 120.754 120.500 -0.425 0.000 2.673 175 R HA 0.444 4.785 4.340 0.002 0.000 0.281 175 R C -0.980 174.976 176.300 -0.573 0.000 0.991 175 R CA -0.550 55.109 56.100 -0.735 0.000 0.896 175 R CB 2.670 31.927 30.300 -1.740 0.000 1.201 175 R HN 0.272 nan 8.270 nan 0.000 0.457 176 E N 1.534 121.561 120.200 -0.288 0.000 2.335 176 E HA 0.344 4.695 4.350 0.002 0.000 0.280 176 E C -1.665 175.080 176.600 0.243 0.000 0.918 176 E CA -0.625 55.777 56.400 0.004 0.000 0.765 176 E CB 2.371 32.053 29.700 -0.031 0.000 1.218 176 E HN 0.422 nan 8.360 nan 0.000 0.425 177 K N 3.271 123.929 120.400 0.431 0.000 2.426 177 K HA 0.496 4.817 4.320 0.002 0.000 0.254 177 K C -1.846 174.965 176.600 0.351 0.000 0.936 177 K CA -0.716 55.808 56.287 0.396 0.000 0.801 177 K CB 1.871 34.638 32.500 0.446 0.000 1.139 177 K HN 0.269 nan 8.250 nan 0.000 0.424 178 V N 3.087 123.135 119.914 0.223 0.000 2.384 178 V HA 0.681 4.802 4.120 0.002 0.000 0.287 178 V C -0.646 175.547 176.094 0.164 0.000 1.020 178 V CA -0.770 61.620 62.300 0.151 0.000 0.850 178 V CB 1.271 33.140 31.823 0.076 0.000 0.987 178 V HN 0.893 nan 8.190 nan 0.000 0.436 179 A N 3.992 126.925 122.820 0.188 0.000 2.310 179 A HA 0.799 5.120 4.320 0.002 0.000 0.304 179 A C 0.832 178.477 177.584 0.102 0.000 1.231 179 A CA 0.242 52.379 52.037 0.168 0.000 0.799 179 A CB 0.779 19.934 19.000 0.258 0.000 1.162 179 A HN 1.725 nan 8.150 nan 0.000 0.486 180 G N 1.810 110.651 108.800 0.067 0.000 2.646 180 G HA2 -0.385 3.576 3.960 0.002 0.000 0.324 180 G HA3 -0.385 3.576 3.960 0.002 0.000 0.324 180 G C 0.867 175.779 174.900 0.020 0.000 1.195 180 G CA 1.289 46.413 45.100 0.040 0.000 0.976 180 G HN 0.918 nan 8.290 nan 0.000 0.546 181 Q N -0.046 119.759 119.800 0.007 0.000 2.319 181 Q HA 0.517 4.858 4.340 0.002 0.000 0.202 181 Q C 0.283 176.250 176.000 -0.054 0.000 0.896 181 Q CA 0.338 56.132 55.803 -0.015 0.000 0.942 181 Q CB 0.701 29.434 28.738 -0.009 0.000 1.083 181 Q HN 0.539 nan 8.270 nan 0.000 0.510 182 V N 0.733 120.595 119.914 -0.087 0.000 2.495 182 V HA 0.793 4.914 4.120 0.002 0.000 0.298 182 V C -0.468 175.420 176.094 -0.344 0.000 1.031 182 V CA -1.085 61.067 62.300 -0.246 0.000 0.871 182 V CB 1.481 33.100 31.823 -0.339 0.000 0.988 182 V HN 0.133 nan 8.190 nan 0.000 0.432 183 A N 4.396 127.003 122.820 -0.354 0.000 2.304 183 A HA 0.836 5.157 4.320 0.002 0.000 0.323 183 A C -1.322 176.029 177.584 -0.388 0.000 1.195 183 A CA -0.385 51.503 52.037 -0.249 0.000 0.826 183 A CB 0.500 19.447 19.000 -0.088 0.000 1.184 183 A HN 0.756 nan 8.150 nan 0.000 0.496 184 Y N 1.704 122.069 120.300 0.109 0.000 2.345 184 Y HA 0.576 5.127 4.550 0.001 0.000 0.331 184 Y C 0.579 176.634 175.900 0.260 0.000 0.959 184 Y CA -0.309 57.889 58.100 0.163 0.000 1.204 184 Y CB 1.441 40.086 38.460 0.308 0.000 1.135 184 Y HN 0.677 nan 8.280 nan 0.000 0.477 185 R N 2.449 123.072 120.500 0.204 0.000 2.740 185 R HA 0.698 5.038 4.340 0.002 0.000 0.282 185 R C -1.781 174.569 176.300 0.082 0.000 0.969 185 R CA -1.287 54.843 56.100 0.049 0.000 0.918 185 R CB 2.335 32.570 30.300 -0.108 0.000 1.175 185 R HN 0.524 nan 8.270 nan 0.000 0.464 186 L N 3.077 124.191 121.223 -0.182 0.000 2.377 186 L HA 0.412 4.753 4.340 0.002 0.000 0.270 186 L C -1.597 175.097 176.870 -0.294 0.000 0.991 186 L CA -0.382 54.397 54.840 -0.103 0.000 0.851 186 L CB 0.859 42.864 42.059 -0.090 0.000 1.218 186 L HN 0.495 nan 8.230 nan 0.000 0.420 187 Y N 2.452 122.714 120.300 -0.063 0.000 2.320 187 Y HA 0.583 5.134 4.550 0.002 0.000 0.324 187 Y C 0.195 175.889 175.900 -0.344 0.000 1.190 187 Y CA -0.266 57.751 58.100 -0.139 0.000 1.215 187 Y CB 1.364 39.820 38.460 -0.007 0.000 1.221 187 Y HN 0.551 nan 8.280 nan 0.000 0.486 188 Q N 3.287 122.907 119.800 -0.300 0.000 2.322 188 Q HA 0.350 4.691 4.340 0.002 0.000 0.265 188 Q C -0.940 174.871 176.000 -0.315 0.000 0.985 188 Q CA -0.792 54.748 55.803 -0.439 0.000 0.849 188 Q CB 1.122 29.337 28.738 -0.871 0.000 1.274 188 Q HN 0.670 nan 8.270 nan 0.000 0.449 189 R N 2.609 122.890 120.500 -0.364 0.000 2.490 189 R HA 0.265 4.605 4.340 0.002 0.000 0.278 189 R C -0.677 175.546 176.300 -0.129 0.000 1.069 189 R CA -0.291 55.620 56.100 -0.314 0.000 1.080 189 R CB 0.801 30.850 30.300 -0.418 0.000 1.030 189 R HN 0.671 nan 8.270 nan 0.000 0.491 190 E N 1.581 121.761 120.200 -0.033 0.000 2.195 190 E HA 0.243 4.594 4.350 0.002 0.000 0.271 190 E C -0.903 175.710 176.600 0.021 0.000 0.923 190 E CA -0.709 55.692 56.400 0.002 0.000 0.790 190 E CB 1.996 31.717 29.700 0.035 0.000 1.155 190 E HN 0.703 nan 8.360 nan 0.000 0.402 191 A N 3.718 126.545 122.820 0.012 0.000 2.522 191 A HA 0.040 4.361 4.320 0.002 0.000 0.256 191 A C 0.757 178.362 177.584 0.035 0.000 1.086 191 A CA -0.037 52.013 52.037 0.022 0.000 0.763 191 A CB -0.307 18.698 19.000 0.009 0.000 1.024 191 A HN 0.589 nan 8.150 nan 0.000 0.502 192 Q N 0.000 119.830 119.800 0.049 0.000 2.315 192 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 192 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 192 Q CB 0.000 28.771 28.738 0.054 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481