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 2ef1_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcNITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFN TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLNGSRSK IFDKNSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE XXXXXXRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQCVK 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 175.928 176.300 -0.619 0.000 0.893 45 R CA 0.000 55.752 56.100 -0.579 0.000 0.921 45 R CB 0.000 29.838 30.300 -0.771 0.000 0.687 46 W N 1.573 122.902 121.300 0.048 0.000 2.324 46 W HA 0.341 4.971 4.660 -0.050 0.000 0.316 46 W C 0.264 176.810 176.519 0.044 0.000 0.927 46 W CA -0.712 56.662 57.345 0.047 0.000 1.438 46 W CB 0.364 29.872 29.460 0.079 0.000 1.085 46 W HN 0.019 nan 8.180 nan 0.000 0.532 47 R N 3.047 123.667 120.500 0.200 0.000 2.504 47 R HA -0.035 4.275 4.340 -0.051 0.000 0.291 47 R C 0.430 176.728 176.300 -0.004 0.000 0.974 47 R CA 0.695 56.873 56.100 0.131 0.000 1.077 47 R CB 0.626 30.985 30.300 0.099 0.000 0.926 47 R HN 0.099 nan 8.270 nan 0.000 0.407 48 Q N 2.383 122.094 119.800 -0.148 0.000 2.256 48 Q HA 0.160 4.469 4.340 -0.051 0.000 0.232 48 Q C -0.955 174.651 176.000 -0.657 0.000 0.965 48 Q CA -0.492 55.053 55.803 -0.429 0.000 0.908 48 Q CB 1.457 29.789 28.738 -0.677 0.000 1.209 48 Q HN 0.621 nan 8.270 nan 0.000 0.489 49 T N 2.927 117.146 114.554 -0.557 0.000 2.733 49 T HA 0.289 4.608 4.350 -0.051 0.000 0.294 49 T C -1.119 173.312 174.700 -0.448 0.000 0.956 49 T CA -0.283 61.575 62.100 -0.404 0.000 0.987 49 T CB 0.017 68.779 68.868 -0.178 0.000 0.920 49 T HN 0.407 nan 8.240 nan 0.000 0.470 50 W N 1.308 122.614 121.300 0.010 0.000 2.298 50 W HA 0.355 4.986 4.660 -0.048 0.000 0.358 50 W C 1.297 177.812 176.519 -0.007 0.000 1.241 50 W CA -0.941 56.401 57.345 -0.004 0.000 1.385 50 W CB 0.527 29.975 29.460 -0.020 0.000 1.225 50 W HN 0.445 nan 8.180 nan 0.000 0.654 51 S N 0.285 116.139 115.700 0.257 0.000 2.575 51 S HA 0.177 4.616 4.470 -0.051 0.000 0.215 51 S C 0.536 175.195 174.600 0.097 0.000 0.966 51 S CA -0.097 58.178 58.200 0.125 0.000 0.911 51 S CB -0.071 63.175 63.200 0.078 0.000 0.780 51 S HN 0.564 nan 8.310 nan 0.000 0.514 52 G N 2.899 111.770 108.800 0.117 0.000 2.434 52 G HA2 0.556 4.485 3.960 -0.051 0.000 0.330 52 G HA3 0.556 4.485 3.960 -0.051 0.000 0.330 52 G C -2.984 171.953 174.900 0.061 0.000 1.155 52 G CA -1.874 43.262 45.100 0.060 0.000 0.917 52 G HN -0.022 nan 8.290 nan 0.000 0.493 53 P HA 0.133 nan 4.420 nan 0.000 0.268 53 P C 0.667 177.982 177.300 0.025 0.000 1.208 53 P CA 0.090 63.216 63.100 0.043 0.000 0.777 53 P CB 0.877 32.601 31.700 0.039 0.000 0.875 54 G N 1.510 110.340 108.800 0.051 0.000 2.599 54 G HA2 0.204 4.133 3.960 -0.051 0.000 0.264 54 G HA3 0.204 4.133 3.960 -0.051 0.000 0.264 54 G C -0.306 174.581 174.900 -0.021 0.000 1.200 54 G CA -0.314 44.806 45.100 0.033 0.000 0.896 54 G HN 0.452 nan 8.290 nan 0.000 0.536 55 T N 1.155 115.631 114.554 -0.129 0.000 2.903 55 T HA 0.092 4.411 4.350 -0.051 0.000 0.299 55 T C 0.944 175.632 174.700 -0.021 0.000 1.041 55 T CA 0.527 62.485 62.100 -0.236 0.000 1.138 55 T CB 0.037 68.587 68.868 -0.529 0.000 1.040 55 T HN 0.522 nan 8.240 nan 0.000 0.524 56 T N 4.989 119.564 114.554 0.034 0.000 2.908 56 T HA 0.096 4.416 4.350 -0.051 0.000 0.301 56 T C 0.833 175.719 174.700 0.311 0.000 1.019 56 T CA -0.328 61.881 62.100 0.183 0.000 1.152 56 T CB 0.089 69.099 68.868 0.236 0.000 0.966 56 T HN 0.584 nan 8.240 nan 0.000 0.540 57 K N 3.176 123.754 120.400 0.296 0.000 2.485 57 K HA 0.126 4.416 4.320 -0.051 0.000 0.277 57 K C 0.333 177.087 176.600 0.257 0.000 0.990 57 K CA -0.593 55.880 56.287 0.310 0.000 0.994 57 K CB 0.426 33.019 32.500 0.154 0.000 0.906 57 K HN 0.412 nan 8.250 nan 0.000 0.488 58 R N 0.342 120.989 120.500 0.246 0.000 3.951 58 R HA -0.214 4.095 4.340 -0.051 0.000 0.352 58 R C 0.584 176.964 176.300 0.133 0.000 1.178 58 R CA 1.019 57.200 56.100 0.134 0.000 0.949 58 R CB -2.847 27.486 30.300 0.055 0.000 1.452 58 R HN 0.906 nan 8.270 nan 0.000 0.540 59 F N 2.229 122.241 119.950 0.104 0.000 2.043 59 F HA -0.112 4.384 4.527 -0.052 0.000 0.297 59 F C -0.554 175.116 175.800 -0.217 0.000 1.121 59 F CA 2.196 60.190 58.000 -0.010 0.000 1.199 59 F CB -1.012 38.021 39.000 0.055 0.000 0.968 59 F HN 0.049 nan 8.300 nan 0.000 0.478 60 P HA -0.178 nan 4.420 nan 0.000 0.215 60 P C 1.302 178.070 177.300 -0.887 0.000 1.157 60 P CA 2.273 64.818 63.100 -0.925 0.000 0.874 60 P CB -0.049 31.479 31.700 -0.287 0.000 0.790 61 E N -1.276 118.661 120.200 -0.439 0.000 2.106 61 E HA -0.107 4.213 4.350 -0.051 0.000 0.192 61 E C 1.993 178.400 176.600 -0.322 0.000 0.984 61 E CA 1.467 57.668 56.400 -0.332 0.000 0.806 61 E CB -1.301 28.297 29.700 -0.170 0.000 0.750 61 E HN 0.212 nan 8.360 nan 0.000 0.458 62 T N 0.104 114.473 114.554 -0.308 0.000 2.777 62 T HA -0.108 4.212 4.350 -0.051 0.000 0.266 62 T C 1.983 176.484 174.700 -0.331 0.000 1.040 62 T CA 1.076 63.028 62.100 -0.247 0.000 1.141 62 T CB -0.240 68.530 68.868 -0.163 0.000 0.868 62 T HN -0.029 nan 8.240 nan 0.000 0.444 63 V N 1.429 120.992 119.914 -0.586 0.000 2.270 63 V HA -0.108 3.982 4.120 -0.051 0.000 0.245 63 V C 2.487 178.371 176.094 -0.350 0.000 1.043 63 V CA 1.479 63.452 62.300 -0.545 0.000 1.014 63 V CB -0.663 30.628 31.823 -0.887 0.000 0.645 63 V HN 0.408 nan 8.190 nan 0.000 0.447 64 L N 0.120 121.061 121.223 -0.470 0.000 2.012 64 L HA -0.189 4.120 4.340 -0.051 0.000 0.210 64 L C 2.732 179.512 176.870 -0.150 0.000 1.073 64 L CA 1.768 56.432 54.840 -0.293 0.000 0.748 64 L CB -0.835 41.002 42.059 -0.369 0.000 0.891 64 L HN 0.357 nan 8.230 nan 0.000 0.431 65 A N -0.070 122.658 122.820 -0.154 0.000 1.902 65 A HA -0.216 4.074 4.320 -0.051 0.000 0.217 65 A C 2.394 179.988 177.584 0.017 0.000 1.181 65 A CA 1.610 53.608 52.037 -0.064 0.000 0.623 65 A CB -0.502 18.456 19.000 -0.070 0.000 0.818 65 A HN 0.327 nan 8.150 nan 0.000 0.443 66 R N -1.372 119.143 120.500 0.025 0.000 2.092 66 R HA -0.136 4.174 4.340 -0.051 0.000 0.231 66 R C 2.343 178.806 176.300 0.271 0.000 1.119 66 R CA 1.359 57.582 56.100 0.206 0.000 0.970 66 R CB -0.776 29.602 30.300 0.129 0.000 0.864 66 R HN 0.679 nan 8.270 nan 0.000 0.440 67 c N 0.212 118.882 118.600 0.117 0.000 2.446 67 c HA -0.009 4.531 4.570 -0.051 0.000 0.277 67 c C 2.569 176.716 174.090 0.095 0.000 1.275 67 c CA 0.438 56.827 56.329 0.099 0.000 1.727 67 c CB -0.633 41.904 42.510 0.045 0.000 2.010 67 c HN 0.259 nan 8.230 nan 0.000 0.486 68 V N 1.398 121.347 119.914 0.058 0.000 2.358 68 V HA -0.139 3.951 4.120 -0.051 0.000 0.246 68 V C 2.617 178.745 176.094 0.057 0.000 1.047 68 V CA 2.292 64.616 62.300 0.040 0.000 1.035 68 V CB -0.745 31.084 31.823 0.010 0.000 0.658 68 V HN 0.530 nan 8.190 nan 0.000 0.452 69 K N -0.094 120.362 120.400 0.094 0.000 2.057 69 K HA -0.201 4.089 4.320 -0.051 0.000 0.206 69 K C 2.072 178.705 176.600 0.055 0.000 1.050 69 K CA 1.694 58.039 56.287 0.096 0.000 0.935 69 K CB -0.760 31.844 32.500 0.173 0.000 0.715 69 K HN 0.477 nan 8.250 nan 0.000 0.439 70 Y N 1.260 121.516 120.300 -0.072 0.000 2.145 70 Y HA -0.235 4.286 4.550 -0.049 0.000 0.286 70 Y C 2.153 178.024 175.900 -0.048 0.000 1.145 70 Y CA 2.729 60.693 58.100 -0.227 0.000 1.148 70 Y CB -0.621 37.582 38.460 -0.428 0.000 0.981 70 Y HN 0.345 nan 8.280 nan 0.000 0.507 71 T N -2.326 112.281 114.554 0.089 0.000 2.995 71 T HA -0.169 4.151 4.350 -0.051 0.000 0.269 71 T C 1.695 176.379 174.700 -0.026 0.000 1.091 71 T CA 1.314 63.436 62.100 0.037 0.000 1.128 71 T CB -0.398 68.492 68.868 0.036 0.000 0.891 71 T HN 0.593 nan 8.240 nan 0.000 0.492 72 E N 0.838 121.017 120.200 -0.035 0.000 2.107 72 E HA -0.029 4.291 4.350 -0.051 0.000 0.191 72 E C 2.042 178.582 176.600 -0.099 0.000 0.982 72 E CA 0.805 57.177 56.400 -0.048 0.000 0.809 72 E CB -0.201 29.482 29.700 -0.028 0.000 0.756 72 E HN 0.625 nan 8.360 nan 0.000 0.459 73 I N 0.216 120.688 120.570 -0.164 0.000 2.406 73 I HA -0.121 4.019 4.170 -0.051 0.000 0.249 73 I C 0.810 176.666 176.117 -0.434 0.000 1.122 73 I CA 0.616 61.743 61.300 -0.288 0.000 1.431 73 I CB -0.002 37.789 38.000 -0.349 0.000 1.087 73 I HN 0.088 nan 8.210 nan 0.000 0.424 74 H N 2.530 121.392 119.070 -0.346 0.000 2.680 74 H HA 0.185 4.711 4.556 -0.049 0.000 0.260 74 H C -1.611 173.635 175.328 -0.137 0.000 1.328 74 H CA -1.618 54.264 56.048 -0.277 0.000 1.269 74 H CB 0.640 30.127 29.762 -0.459 0.000 1.446 74 H HN 0.119 nan 8.280 nan 0.000 0.527 75 P HA -0.199 nan 4.420 nan 0.000 0.221 75 P C 1.322 178.656 177.300 0.056 0.000 1.145 75 P CA 1.013 64.118 63.100 0.009 0.000 0.795 75 P CB 0.396 32.090 31.700 -0.009 0.000 0.775 76 E N -0.518 119.730 120.200 0.081 0.000 2.409 76 E HA -0.111 4.208 4.350 -0.051 0.000 0.198 76 E C 1.232 177.942 176.600 0.183 0.000 1.024 76 E CA 0.844 57.313 56.400 0.115 0.000 0.861 76 E CB -0.557 29.207 29.700 0.107 0.000 0.788 76 E HN 0.253 nan 8.360 nan 0.000 0.521 77 M N 0.492 120.172 119.600 0.134 0.000 2.404 77 M HA 0.212 4.662 4.480 -0.051 0.000 0.271 77 M C 1.028 177.247 176.300 -0.136 0.000 1.128 77 M CA -0.096 55.228 55.300 0.040 0.000 0.982 77 M CB 0.240 32.887 32.600 0.077 0.000 1.445 77 M HN -0.042 nan 8.290 nan 0.000 0.495 78 R N 0.667 121.172 120.500 0.009 0.000 2.303 78 R HA -0.114 4.196 4.340 -0.051 0.000 0.225 78 R C 1.684 177.971 176.300 -0.021 0.000 1.114 78 R CA 0.954 57.050 56.100 -0.006 0.000 1.007 78 R CB -0.895 29.427 30.300 0.038 0.000 0.861 78 R HN 0.615 nan 8.270 nan 0.000 0.471 79 H N -1.191 117.899 119.070 0.033 0.000 2.555 79 H HA 0.109 4.634 4.556 -0.051 0.000 0.269 79 H C 0.232 175.579 175.328 0.031 0.000 0.988 79 H CA -0.063 56.002 56.048 0.028 0.000 1.178 79 H CB -0.342 29.435 29.762 0.024 0.000 1.373 79 H HN -0.205 nan 8.280 nan 0.000 0.588 80 V N 2.996 122.640 119.914 -0.450 0.000 2.555 80 V HA -0.036 4.054 4.120 -0.051 0.000 0.286 80 V C 0.364 176.415 176.094 -0.073 0.000 1.044 80 V CA -0.162 61.990 62.300 -0.246 0.000 1.026 80 V CB 1.283 32.956 31.823 -0.251 0.000 0.981 80 V HN 0.301 nan 8.190 nan 0.000 0.480 81 D N 3.764 124.155 120.400 -0.015 0.000 2.396 81 D HA 0.170 4.780 4.640 -0.051 0.000 0.225 81 D C 0.838 177.155 176.300 0.029 0.000 1.121 81 D CA -0.314 53.695 54.000 0.015 0.000 0.853 81 D CB 1.238 42.056 40.800 0.031 0.000 1.043 81 D HN 0.556 nan 8.370 nan 0.000 0.500 82 c N 2.983 121.601 118.600 0.029 0.000 2.419 82 c HA -0.086 4.453 4.570 -0.051 0.000 0.281 82 c C 2.438 176.585 174.090 0.095 0.000 1.336 82 c CA 0.293 56.653 56.329 0.051 0.000 1.770 82 c CB -0.518 42.010 42.510 0.029 0.000 1.929 82 c HN 0.697 nan 8.230 nan 0.000 0.509 83 Q N 0.658 120.508 119.800 0.083 0.000 2.050 83 Q HA -0.157 4.153 4.340 -0.051 0.000 0.202 83 Q C 2.410 178.496 176.000 0.143 0.000 0.980 83 Q CA 1.759 57.635 55.803 0.122 0.000 0.840 83 Q CB -0.158 28.629 28.738 0.082 0.000 0.898 83 Q HN 0.652 nan 8.270 nan 0.000 0.424 84 S N -0.000 115.755 115.700 0.091 0.000 2.359 84 S HA -0.136 4.303 4.470 -0.051 0.000 0.224 84 S C 2.093 176.745 174.600 0.087 0.000 1.035 84 S CA 1.281 59.523 58.200 0.069 0.000 1.018 84 S CB -0.366 62.863 63.200 0.048 0.000 0.876 84 S HN 0.192 nan 8.310 nan 0.000 0.448 85 V N 1.457 121.437 119.914 0.109 0.000 2.282 85 V HA -0.252 3.837 4.120 -0.051 0.000 0.249 85 V C 1.906 178.143 176.094 0.238 0.000 1.057 85 V CA 1.969 64.352 62.300 0.138 0.000 1.032 85 V CB -0.772 31.125 31.823 0.124 0.000 0.645 85 V HN 0.720 nan 8.190 nan 0.000 0.447 86 W N 0.959 122.283 121.300 0.040 0.000 2.335 86 W HA -0.233 4.397 4.660 -0.050 0.000 0.311 86 W C 2.313 178.858 176.519 0.044 0.000 1.213 86 W CA 1.848 59.204 57.345 0.018 0.000 1.274 86 W CB -0.203 29.226 29.460 -0.052 0.000 1.148 86 W HN 0.334 nan 8.180 nan 0.000 0.498 87 D N 0.549 120.878 120.400 -0.117 0.000 2.106 87 D HA -0.204 4.406 4.640 -0.051 0.000 0.191 87 D C 2.342 178.512 176.300 -0.218 0.000 0.997 87 D CA 2.230 56.072 54.000 -0.264 0.000 0.834 87 D CB -0.850 39.890 40.800 -0.099 0.000 0.956 87 D HN 0.207 nan 8.370 nan 0.000 0.448 88 A N 0.786 123.563 122.820 -0.073 0.000 1.892 88 A HA -0.231 4.059 4.320 -0.051 0.000 0.218 88 A C 2.157 179.733 177.584 -0.014 0.000 1.188 88 A CA 1.273 53.286 52.037 -0.040 0.000 0.631 88 A CB -1.036 17.969 19.000 0.008 0.000 0.822 88 A HN 0.206 nan 8.150 nan 0.000 0.447 89 F N 0.609 120.472 119.950 -0.144 0.000 2.095 89 F HA -0.154 4.344 4.527 -0.048 0.000 0.298 89 F C 2.208 177.881 175.800 -0.211 0.000 1.104 89 F CA 2.018 59.955 58.000 -0.104 0.000 1.232 89 F CB -0.555 38.409 39.000 -0.060 0.000 0.987 89 F HN 0.256 nan 8.300 nan 0.000 0.475 90 K N -0.380 119.807 120.400 -0.354 0.000 2.057 90 K HA -0.110 4.180 4.320 -0.051 0.000 0.207 90 K C 2.313 178.577 176.600 -0.559 0.000 1.049 90 K CA 1.343 57.196 56.287 -0.722 0.000 0.931 90 K CB -0.853 30.986 32.500 -1.102 0.000 0.714 90 K HN 0.369 nan 8.250 nan 0.000 0.440 91 G N 0.133 108.721 108.800 -0.353 0.000 2.479 91 G HA2 -0.249 3.680 3.960 -0.051 0.000 0.220 91 G HA3 -0.249 3.680 3.960 -0.051 0.000 0.220 91 G C 1.450 176.217 174.900 -0.221 0.000 1.115 91 G CA 0.882 45.823 45.100 -0.264 0.000 0.757 91 G HN 0.425 nan 8.290 nan 0.000 0.560 92 A N 0.581 123.286 122.820 -0.192 0.000 1.930 92 A HA 0.186 4.476 4.320 -0.051 0.000 0.217 92 A C 1.985 179.521 177.584 -0.080 0.000 1.175 92 A CA 1.659 53.538 52.037 -0.263 0.000 0.627 92 A CB -0.326 18.237 19.000 -0.729 0.000 0.815 92 A HN 0.878 nan 8.150 nan 0.000 0.443 93 F N -3.234 116.654 119.950 -0.102 0.000 2.834 93 F HA 0.494 4.990 4.527 -0.052 0.000 0.332 93 F C 0.131 175.934 175.800 0.006 0.000 1.056 93 F CA -1.130 56.868 58.000 -0.003 0.000 1.178 93 F CB 0.241 39.316 39.000 0.125 0.000 1.037 93 F HN -0.177 nan 8.300 nan 0.000 0.580 94 I N 2.344 122.406 120.570 -0.847 0.000 2.710 94 I HA -0.006 4.134 4.170 -0.051 0.000 0.286 94 I C 1.612 177.591 176.117 -0.231 0.000 1.181 94 I CA 0.832 61.793 61.300 -0.565 0.000 1.430 94 I CB 0.657 38.302 38.000 -0.592 0.000 1.367 94 I HN 0.571 nan 8.210 nan 0.000 0.577 95 S N 3.425 119.051 115.700 -0.124 0.000 3.382 95 S HA -0.183 4.257 4.470 -0.051 0.000 0.293 95 S C 0.134 174.727 174.600 -0.011 0.000 1.262 95 S CA 1.237 59.381 58.200 -0.094 0.000 0.969 95 S CB -0.803 62.309 63.200 -0.147 0.000 1.136 95 S HN 0.742 nan 8.310 nan 0.000 0.635 96 K N 0.375 120.838 120.400 0.105 0.000 2.375 96 K HA 0.420 4.709 4.320 -0.051 0.000 0.249 96 K C -0.508 176.283 176.600 0.319 0.000 0.942 96 K CA -0.905 55.534 56.287 0.254 0.000 0.806 96 K CB 0.999 33.597 32.500 0.163 0.000 1.227 96 K HN 0.333 nan 8.250 nan 0.000 0.430 97 H N 4.160 123.415 119.070 0.309 0.000 2.975 97 H HA 0.031 4.556 4.556 -0.052 0.000 0.303 97 H C -1.636 173.766 175.328 0.124 0.000 1.023 97 H CA -1.378 54.806 56.048 0.227 0.000 1.473 97 H CB 0.858 30.689 29.762 0.115 0.000 1.498 97 H HN 0.278 nan 8.280 nan 0.000 0.549 98 P HA -0.070 nan 4.420 nan 0.000 0.261 98 P C -0.156 176.905 177.300 -0.399 0.000 1.297 98 P CA 0.593 63.492 63.100 -0.335 0.000 0.757 98 P CB -0.305 31.096 31.700 -0.497 0.000 1.149 99 c N -1.190 117.291 118.600 -0.197 0.000 3.512 99 c HA 0.302 4.842 4.570 -0.051 0.000 0.276 99 c C 0.979 175.128 174.090 0.098 0.000 1.592 99 c CA -0.265 56.039 56.329 -0.041 0.000 1.803 99 c CB -0.768 41.797 42.510 0.092 0.000 2.996 99 c HN 0.263 nan 8.230 nan 0.000 0.590 100 N N 0.949 119.719 118.700 0.115 0.000 2.536 100 N HA 0.214 4.923 4.740 -0.051 0.000 0.286 100 N C -0.704 174.867 175.510 0.101 0.000 1.577 100 N CA -0.083 53.034 53.050 0.112 0.000 0.883 100 N CB 0.749 39.315 38.487 0.131 0.000 1.390 100 N HN 0.265 nan 8.380 nan 0.000 0.491 101 I N 1.884 122.511 120.570 0.095 0.000 2.441 101 I HA 0.152 4.292 4.170 -0.051 0.000 0.287 101 I C 1.375 177.570 176.117 0.130 0.000 1.049 101 I CA -0.010 61.366 61.300 0.126 0.000 1.381 101 I CB 0.718 38.822 38.000 0.173 0.000 1.409 101 I HN 0.026 nan 8.210 nan 0.000 0.523 102 T N 1.326 115.959 114.554 0.131 0.000 2.942 102 T HA 0.427 4.747 4.350 -0.051 0.000 0.289 102 T C 0.871 175.674 174.700 0.173 0.000 1.044 102 T CA -0.600 61.572 62.100 0.119 0.000 1.023 102 T CB 2.000 70.916 68.868 0.079 0.000 1.123 102 T HN 0.488 nan 8.240 nan 0.000 0.512 103 E N 0.406 120.686 120.200 0.133 0.000 2.085 103 E HA -0.128 4.191 4.350 -0.051 0.000 0.194 103 E C 1.948 178.641 176.600 0.155 0.000 0.994 103 E CA 1.600 58.085 56.400 0.143 0.000 0.801 103 E CB -0.128 29.608 29.700 0.060 0.000 0.743 103 E HN 0.810 nan 8.360 nan 0.000 0.453 104 E N 0.412 120.669 120.200 0.096 0.000 2.265 104 E HA -0.191 4.129 4.350 -0.051 0.000 0.196 104 E C 1.234 177.870 176.600 0.061 0.000 0.996 104 E CA 0.763 57.205 56.400 0.069 0.000 0.832 104 E CB 0.003 29.729 29.700 0.043 0.000 0.756 104 E HN 0.300 nan 8.360 nan 0.000 0.491 105 D N -0.270 120.169 120.400 0.065 0.000 2.218 105 D HA -0.150 4.459 4.640 -0.051 0.000 0.204 105 D C 1.019 177.251 176.300 -0.112 0.000 0.976 105 D CA 1.108 55.090 54.000 -0.030 0.000 0.853 105 D CB 0.005 40.773 40.800 -0.053 0.000 0.939 105 D HN 0.344 nan 8.370 nan 0.000 0.481 106 Y N 0.715 121.049 120.300 0.056 0.000 2.466 106 Y HA 0.033 4.552 4.550 -0.051 0.000 0.272 106 Y C 2.273 178.171 175.900 -0.004 0.000 1.169 106 Y CA -0.127 57.995 58.100 0.037 0.000 1.285 106 Y CB 0.332 38.816 38.460 0.040 0.000 1.078 106 Y HN -0.206 nan 8.280 nan 0.000 0.523 107 Q N 0.619 120.484 119.800 0.108 0.000 2.029 107 Q HA -0.190 4.119 4.340 -0.051 0.000 0.209 107 Q C -0.524 175.499 176.000 0.039 0.000 0.999 107 Q CA 1.951 57.790 55.803 0.059 0.000 0.857 107 Q CB -1.832 26.928 28.738 0.036 0.000 0.926 107 Q HN 0.342 nan 8.270 nan 0.000 0.415 108 P HA -0.178 nan 4.420 nan 0.000 0.216 108 P C 1.646 178.958 177.300 0.020 0.000 1.157 108 P CA 1.006 64.113 63.100 0.011 0.000 0.880 108 P CB -0.210 31.484 31.700 -0.010 0.000 0.791 109 L N -1.739 119.502 121.223 0.029 0.000 2.017 109 L HA -0.170 4.140 4.340 -0.051 0.000 0.208 109 L C 2.183 179.064 176.870 0.018 0.000 1.073 109 L CA 2.099 56.954 54.840 0.025 0.000 0.745 109 L CB -1.226 40.844 42.059 0.018 0.000 0.894 109 L HN -0.115 nan 8.230 nan 0.000 0.432 110 M N -0.417 119.200 119.600 0.030 0.000 2.082 110 M HA -0.252 4.198 4.480 -0.051 0.000 0.258 110 M C 2.346 178.649 176.300 0.005 0.000 1.069 110 M CA 2.005 57.305 55.300 0.000 0.000 1.102 110 M CB -1.217 31.384 32.600 0.001 0.000 1.336 110 M HN 0.285 nan 8.290 nan 0.000 0.404 111 K N 0.928 121.338 120.400 0.016 0.000 2.009 111 K HA -0.081 4.208 4.320 -0.051 0.000 0.210 111 K C 1.899 178.517 176.600 0.030 0.000 1.049 111 K CA 1.451 57.751 56.287 0.020 0.000 0.929 111 K CB -0.591 31.921 32.500 0.020 0.000 0.714 111 K HN 0.340 nan 8.250 nan 0.000 0.440 112 L N -0.455 120.786 121.223 0.030 0.000 2.131 112 L HA -0.034 4.276 4.340 -0.051 0.000 0.210 112 L C 2.216 179.107 176.870 0.034 0.000 1.092 112 L CA 1.269 56.133 54.840 0.040 0.000 0.759 112 L CB -0.591 41.489 42.059 0.035 0.000 0.903 112 L HN 0.453 nan 8.230 nan 0.000 0.435 113 G N -0.960 107.846 108.800 0.011 0.000 3.088 113 G HA2 -0.033 3.897 3.960 -0.051 0.000 0.212 113 G HA3 -0.033 3.897 3.960 -0.051 0.000 0.212 113 G C 0.588 175.489 174.900 0.001 0.000 1.173 113 G CA -0.177 44.914 45.100 -0.015 0.000 0.779 113 G HN 0.168 nan 8.290 nan 0.000 0.540 114 T N 0.778 115.350 114.554 0.031 0.000 2.867 114 T HA 0.145 4.465 4.350 -0.051 0.000 0.290 114 T C -0.061 174.671 174.700 0.053 0.000 1.025 114 T CA 0.897 63.020 62.100 0.037 0.000 1.146 114 T CB 0.627 69.522 68.868 0.044 0.000 1.024 114 T HN 0.442 nan 8.240 nan 0.000 0.519 115 Q N 2.184 122.005 119.800 0.034 0.000 2.280 115 Q HA 0.224 4.533 4.340 -0.051 0.000 0.259 115 Q C -1.313 174.697 176.000 0.016 0.000 0.964 115 Q CA -0.503 55.319 55.803 0.032 0.000 0.844 115 Q CB 1.386 30.124 28.738 0.001 0.000 1.334 115 Q HN 0.574 nan 8.270 nan 0.000 0.423 116 T N 2.753 117.312 114.554 0.007 0.000 2.727 116 T HA 0.253 4.573 4.350 -0.051 0.000 0.295 116 T C -0.562 174.105 174.700 -0.055 0.000 0.915 116 T CA -0.092 62.002 62.100 -0.010 0.000 1.066 116 T CB 0.740 69.605 68.868 -0.006 0.000 0.891 116 T HN 0.364 nan 8.240 nan 0.000 0.516 117 V N 7.025 126.900 119.914 -0.066 0.000 2.459 117 V HA 0.457 4.547 4.120 -0.051 0.000 0.295 117 V C -2.365 173.684 176.094 -0.074 0.000 1.029 117 V CA -2.658 59.536 62.300 -0.177 0.000 0.874 117 V CB 1.471 33.213 31.823 -0.136 0.000 0.985 117 V HN 0.605 nan 8.190 nan 0.000 0.438 118 P HA -0.006 nan 4.420 nan 0.000 0.251 118 P C 1.049 178.394 177.300 0.074 0.000 1.154 118 P CA 0.378 63.520 63.100 0.072 0.000 0.805 118 P CB -0.131 31.677 31.700 0.180 0.000 0.759 119 c N 2.003 120.620 118.600 0.029 0.000 2.409 119 c HA -0.100 4.440 4.570 -0.051 0.000 0.288 119 c C 1.593 175.696 174.090 0.022 0.000 1.395 119 c CA 0.759 57.088 56.329 -0.001 0.000 1.792 119 c CB -1.452 41.048 42.510 -0.017 0.000 1.847 119 c HN 0.563 nan 8.230 nan 0.000 0.534 120 N N -0.203 118.537 118.700 0.066 0.000 2.280 120 N HA 0.029 4.739 4.740 -0.051 0.000 0.192 120 N C 0.361 175.957 175.510 0.144 0.000 1.109 120 N CA 0.184 53.284 53.050 0.085 0.000 0.855 120 N CB -0.293 38.241 38.487 0.080 0.000 0.974 120 N HN 0.500 nan 8.380 nan 0.000 0.482 121 K N 1.133 121.639 120.400 0.176 0.000 3.045 121 K HA 0.377 4.666 4.320 -0.051 0.000 0.211 121 K C -0.278 176.504 176.600 0.303 0.000 1.141 121 K CA -0.282 56.151 56.287 0.243 0.000 1.036 121 K CB 0.930 33.604 32.500 0.291 0.000 0.851 121 K HN 0.208 nan 8.250 nan 0.000 0.462 122 I N 1.672 122.367 120.570 0.208 0.000 2.353 122 I HA 0.218 4.358 4.170 -0.051 0.000 0.293 122 I C -0.466 175.780 176.117 0.213 0.000 0.992 122 I CA -1.171 60.241 61.300 0.186 0.000 1.268 122 I CB 1.273 39.197 38.000 -0.127 0.000 1.387 122 I HN -0.067 nan 8.210 nan 0.000 0.478 123 L N 8.208 129.629 121.223 0.330 0.000 2.316 123 L HA 0.515 4.825 4.340 -0.051 0.000 0.280 123 L C -0.875 176.221 176.870 0.377 0.000 1.006 123 L CA -0.078 54.926 54.840 0.273 0.000 0.836 123 L CB 0.911 43.155 42.059 0.309 0.000 1.221 123 L HN 0.427 nan 8.230 nan 0.000 0.418 124 L N 5.207 126.564 121.223 0.223 0.000 2.375 124 L HA 0.639 4.949 4.340 -0.051 0.000 0.268 124 L C -0.627 176.331 176.870 0.146 0.000 1.058 124 L CA -0.576 54.392 54.840 0.214 0.000 0.803 124 L CB 1.341 43.482 42.059 0.138 0.000 1.212 124 L HN 0.716 nan 8.230 nan 0.000 0.451 125 W N 0.641 121.898 121.300 -0.072 0.000 3.005 125 W HA 0.631 5.266 4.660 -0.043 0.000 0.343 125 W C -1.685 174.734 176.519 -0.167 0.000 1.243 125 W CA -1.009 56.238 57.345 -0.163 0.000 1.186 125 W CB 1.458 30.866 29.460 -0.086 0.000 1.453 125 W HN 0.454 nan 8.180 nan 0.000 0.575 126 S N 1.195 116.889 115.700 -0.012 0.000 2.649 126 S HA 0.446 4.886 4.470 -0.051 0.000 0.274 126 S C -0.118 174.545 174.600 0.105 0.000 1.176 126 S CA -0.503 57.611 58.200 -0.144 0.000 0.988 126 S CB 0.619 63.702 63.200 -0.196 0.000 1.071 126 S HN 0.631 nan 8.310 nan 0.000 0.478 127 R N 2.505 123.107 120.500 0.170 0.000 3.416 127 R HA -0.164 4.146 4.340 -0.051 0.000 0.263 127 R C -0.031 176.365 176.300 0.160 0.000 1.053 127 R CA 1.233 57.434 56.100 0.167 0.000 0.705 127 R CB -2.036 28.287 30.300 0.039 0.000 1.124 127 R HN 0.703 nan 8.270 nan 0.000 0.444 128 I N -1.015 119.697 120.570 0.236 0.000 2.677 128 I HA 0.009 4.149 4.170 -0.051 0.000 0.322 128 I C 1.215 177.196 176.117 -0.227 0.000 1.504 128 I CA -0.350 60.968 61.300 0.030 0.000 0.791 128 I CB 0.074 38.096 38.000 0.036 0.000 1.924 128 I HN 0.148 nan 8.210 nan 0.000 0.595 129 K N 1.390 121.535 120.400 -0.425 0.000 2.034 129 K HA -0.248 4.042 4.320 -0.051 0.000 0.214 129 K C 1.584 177.705 176.600 -0.798 0.000 1.051 129 K CA 2.776 58.392 56.287 -1.119 0.000 0.931 129 K CB -0.009 32.103 32.500 -0.646 0.000 0.715 129 K HN 0.735 nan 8.250 nan 0.000 0.446 130 D N 1.062 121.253 120.400 -0.349 0.000 2.088 130 D HA -0.252 4.358 4.640 -0.051 0.000 0.191 130 D C 2.115 178.344 176.300 -0.117 0.000 0.992 130 D CA 1.306 55.202 54.000 -0.173 0.000 0.831 130 D CB -0.777 39.980 40.800 -0.072 0.000 0.973 130 D HN 0.244 nan 8.370 nan 0.000 0.447 131 L N 1.347 122.527 121.223 -0.072 0.000 2.042 131 L HA -0.088 4.222 4.340 -0.051 0.000 0.210 131 L C 2.620 179.535 176.870 0.075 0.000 1.076 131 L CA 2.268 57.133 54.840 0.043 0.000 0.749 131 L CB -1.109 40.993 42.059 0.071 0.000 0.893 131 L HN 0.202 nan 8.230 nan 0.000 0.432 132 A N -1.045 121.712 122.820 -0.104 0.000 1.859 132 A HA -0.313 3.976 4.320 -0.051 0.000 0.217 132 A C 2.201 179.824 177.584 0.064 0.000 1.198 132 A CA 2.217 54.195 52.037 -0.099 0.000 0.629 132 A CB -1.286 17.392 19.000 -0.537 0.000 0.830 132 A HN 0.728 nan 8.150 nan 0.000 0.446 133 H N -1.058 117.923 119.070 -0.148 0.000 2.353 133 H HA -0.124 4.401 4.556 -0.052 0.000 0.300 133 H C 2.439 177.787 175.328 0.033 0.000 1.090 133 H CA 1.263 57.281 56.048 -0.051 0.000 1.327 133 H CB -0.019 29.676 29.762 -0.112 0.000 1.383 133 H HN 0.626 nan 8.280 nan 0.000 0.508 134 Q N 0.107 120.000 119.800 0.155 0.000 2.135 134 Q HA -0.183 4.126 4.340 -0.051 0.000 0.204 134 Q C 1.991 178.053 176.000 0.104 0.000 0.981 134 Q CA 1.496 57.361 55.803 0.104 0.000 0.856 134 Q CB -0.172 28.616 28.738 0.084 0.000 0.902 134 Q HN 0.449 nan 8.270 nan 0.000 0.425 135 F N 1.482 121.464 119.950 0.053 0.000 2.095 135 F HA -0.256 4.240 4.527 -0.051 0.000 0.298 135 F C 2.406 178.216 175.800 0.017 0.000 1.104 135 F CA 1.902 59.929 58.000 0.046 0.000 1.232 135 F CB -0.388 38.731 39.000 0.198 0.000 0.987 135 F HN 0.080 nan 8.300 nan 0.000 0.475 136 T N -2.282 112.282 114.554 0.016 0.000 3.035 136 T HA -0.109 4.210 4.350 -0.051 0.000 0.268 136 T C 1.691 176.288 174.700 -0.171 0.000 1.109 136 T CA 0.700 62.712 62.100 -0.146 0.000 1.119 136 T CB -0.291 68.613 68.868 0.060 0.000 0.900 136 T HN 0.316 nan 8.240 nan 0.000 0.503 137 Q N 0.441 120.187 119.800 -0.090 0.000 2.297 137 Q HA 0.093 4.402 4.340 -0.051 0.000 0.204 137 Q C 2.340 178.257 176.000 -0.138 0.000 0.962 137 Q CA 0.749 56.508 55.803 -0.074 0.000 0.879 137 Q CB -0.070 28.659 28.738 -0.016 0.000 0.947 137 Q HN 0.545 nan 8.270 nan 0.000 0.462 138 V N -0.280 119.502 119.914 -0.219 0.000 2.521 138 V HA -0.046 4.043 4.120 -0.051 0.000 0.239 138 V C 1.022 176.920 176.094 -0.327 0.000 1.053 138 V CA 0.493 62.645 62.300 -0.247 0.000 1.073 138 V CB -0.041 31.625 31.823 -0.262 0.000 0.746 138 V HN 0.150 nan 8.190 nan 0.000 0.476 139 Q N 1.325 120.806 119.800 -0.532 0.000 2.837 139 Q HA 0.127 4.437 4.340 -0.051 0.000 0.235 139 Q C 1.085 176.829 176.000 -0.426 0.000 1.348 139 Q CA 0.091 55.572 55.803 -0.536 0.000 0.990 139 Q CB 0.001 28.186 28.738 -0.922 0.000 1.570 139 Q HN 0.238 nan 8.270 nan 0.000 0.575 140 R N 1.446 121.765 120.500 -0.302 0.000 2.397 140 R HA -0.102 4.207 4.340 -0.051 0.000 0.213 140 R C -0.035 176.058 176.300 -0.346 0.000 1.102 140 R CA 0.887 56.822 56.100 -0.275 0.000 1.040 140 R CB 0.014 30.217 30.300 -0.162 0.000 0.844 140 R HN 0.619 nan 8.270 nan 0.000 0.478 141 D N -1.537 118.667 120.400 -0.327 0.000 2.431 141 D HA 0.040 4.650 4.640 -0.051 0.000 0.213 141 D C 0.385 176.479 176.300 -0.343 0.000 1.130 141 D CA -0.067 53.784 54.000 -0.249 0.000 0.834 141 D CB 0.314 41.080 40.800 -0.057 0.000 0.985 141 D HN -0.128 nan 8.370 nan 0.000 0.504 142 M N 0.407 119.706 119.600 -0.503 0.000 2.537 142 M HA 0.482 4.932 4.480 -0.051 0.000 0.324 142 M C -1.168 174.815 176.300 -0.529 0.000 1.187 142 M CA -0.594 54.562 55.300 -0.241 0.000 0.993 142 M CB 1.624 34.258 32.600 0.057 0.000 1.666 142 M HN -0.190 nan 8.290 nan 0.000 0.461 143 F N -0.336 119.781 119.950 0.278 0.000 2.581 143 F HA 0.483 4.979 4.527 -0.051 0.000 0.311 143 F C 0.472 176.548 175.800 0.460 0.000 1.113 143 F CA -0.788 57.412 58.000 0.332 0.000 0.935 143 F CB 1.938 41.141 39.000 0.338 0.000 1.232 143 F HN 0.575 nan 8.300 nan 0.000 0.445 144 T N -0.541 114.372 114.554 0.599 0.000 2.948 144 T HA 0.384 4.703 4.350 -0.051 0.000 0.285 144 T C 0.671 175.560 174.700 0.315 0.000 1.019 144 T CA -0.749 61.714 62.100 0.605 0.000 1.013 144 T CB 1.415 70.656 68.868 0.621 0.000 1.117 144 T HN 0.585 nan 8.240 nan 0.000 0.533 145 L N 0.469 121.727 121.223 0.060 0.000 2.127 145 L HA 0.057 4.366 4.340 -0.051 0.000 0.211 145 L C 1.954 178.778 176.870 -0.076 0.000 1.089 145 L CA 1.858 56.358 54.840 -0.567 0.000 0.757 145 L CB -1.174 40.699 42.059 -0.310 0.000 0.899 145 L HN 0.757 nan 8.230 nan 0.000 0.434 146 E N -0.389 119.925 120.200 0.191 0.000 2.511 146 E HA -0.065 4.255 4.350 -0.051 0.000 0.196 146 E C 1.191 177.879 176.600 0.147 0.000 1.066 146 E CA 0.552 57.052 56.400 0.167 0.000 0.871 146 E CB -0.195 29.518 29.700 0.022 0.000 0.863 146 E HN 0.539 nan 8.360 nan 0.000 0.520 147 D N -0.077 120.426 120.400 0.172 0.000 2.360 147 D HA -0.012 4.598 4.640 -0.051 0.000 0.210 147 D C 0.444 176.885 176.300 0.234 0.000 1.047 147 D CA 0.414 54.592 54.000 0.297 0.000 0.854 147 D CB 0.249 41.313 40.800 0.439 0.000 0.936 147 D HN 0.201 nan 8.370 nan 0.000 0.514 148 T N -1.112 113.465 114.554 0.037 0.000 2.899 148 T HA 0.183 4.502 4.350 -0.051 0.000 0.284 148 T C 1.366 175.807 174.700 -0.431 0.000 1.004 148 T CA -0.792 61.227 62.100 -0.136 0.000 1.043 148 T CB 1.993 70.756 68.868 -0.174 0.000 1.013 148 T HN -0.194 nan 8.240 nan 0.000 0.518 149 L N 1.810 122.549 121.223 -0.807 0.000 1.990 149 L HA -0.045 4.265 4.340 -0.051 0.000 0.213 149 L C 2.297 178.901 176.870 -0.443 0.000 1.072 149 L CA 1.685 55.818 54.840 -1.178 0.000 0.755 149 L CB -1.279 40.333 42.059 -0.746 0.000 0.889 149 L HN 0.851 nan 8.230 nan 0.000 0.432 150 L N -0.636 120.447 121.223 -0.233 0.000 1.989 150 L HA -0.161 4.148 4.340 -0.051 0.000 0.211 150 L C 2.528 179.434 176.870 0.060 0.000 1.071 150 L CA 1.518 56.318 54.840 -0.067 0.000 0.749 150 L CB -1.410 40.605 42.059 -0.072 0.000 0.890 150 L HN 0.501 nan 8.230 nan 0.000 0.431 151 G N -1.596 107.235 108.800 0.052 0.000 2.448 151 G HA2 -0.327 3.602 3.960 -0.051 0.000 0.219 151 G HA3 -0.327 3.602 3.960 -0.051 0.000 0.219 151 G C 1.467 176.560 174.900 0.321 0.000 1.127 151 G CA 0.542 45.797 45.100 0.258 0.000 0.766 151 G HN 0.373 nan 8.290 nan 0.000 0.552 152 Y N 0.982 121.294 120.300 0.020 0.000 2.314 152 Y HA 0.107 4.626 4.550 -0.052 0.000 0.293 152 Y C 2.458 178.388 175.900 0.050 0.000 1.129 152 Y CA 0.958 59.078 58.100 0.034 0.000 1.201 152 Y CB -0.013 38.409 38.460 -0.063 0.000 0.999 152 Y HN 0.103 nan 8.280 nan 0.000 0.541 153 L N -0.647 120.684 121.223 0.179 0.000 2.109 153 L HA -0.100 4.210 4.340 -0.051 0.000 0.207 153 L C 2.473 179.358 176.870 0.025 0.000 1.086 153 L CA 1.163 56.055 54.840 0.087 0.000 0.760 153 L CB -0.694 41.419 42.059 0.090 0.000 0.910 153 L HN 0.290 nan 8.230 nan 0.000 0.437 154 A N -1.628 121.226 122.820 0.056 0.000 2.220 154 A HA -0.025 4.264 4.320 -0.051 0.000 0.211 154 A C 0.592 178.486 177.584 0.517 0.000 1.176 154 A CA -0.213 51.885 52.037 0.101 0.000 0.834 154 A CB -0.213 18.526 19.000 -0.436 0.000 0.868 154 A HN 0.232 nan 8.150 nan 0.000 0.488 155 D N 1.605 122.302 120.400 0.496 0.000 2.581 155 D HA 0.020 4.630 4.640 -0.051 0.000 0.238 155 D C -0.125 176.376 176.300 0.334 0.000 1.145 155 D CA 1.077 55.362 54.000 0.474 0.000 0.866 155 D CB -0.000 40.953 40.800 0.255 0.000 1.151 155 D HN 0.273 nan 8.370 nan 0.000 0.500 156 D N 1.466 122.066 120.400 0.333 0.000 3.059 156 D HA -0.211 4.399 4.640 -0.051 0.000 0.220 156 D C -0.092 176.373 176.300 0.275 0.000 1.169 156 D CA 0.653 54.796 54.000 0.239 0.000 0.902 156 D CB -1.078 39.815 40.800 0.155 0.000 1.116 156 D HN 0.417 nan 8.370 nan 0.000 0.417 157 L N -0.493 120.980 121.223 0.417 0.000 2.332 157 L HA 0.572 4.882 4.340 -0.051 0.000 0.269 157 L C 0.771 177.922 176.870 0.470 0.000 1.016 157 L CA -0.362 54.750 54.840 0.454 0.000 0.809 157 L CB 1.955 44.360 42.059 0.576 0.000 1.280 157 L HN -0.227 nan 8.230 nan 0.000 0.447 158 T N 0.122 114.853 114.554 0.295 0.000 2.893 158 T HA 0.621 4.941 4.350 -0.051 0.000 0.293 158 T C -1.545 173.037 174.700 -0.196 0.000 1.027 158 T CA -0.460 61.638 62.100 -0.003 0.000 0.988 158 T CB 1.500 70.334 68.868 -0.056 0.000 1.043 158 T HN 0.646 nan 8.240 nan 0.000 0.461 159 W N 1.112 122.042 121.300 -0.616 0.000 3.153 159 W HA 0.676 5.304 4.660 -0.052 0.000 0.316 159 W C -1.573 174.502 176.519 -0.741 0.000 1.255 159 W CA -1.282 55.491 57.345 -0.953 0.000 1.192 159 W CB 0.184 28.556 29.460 -1.813 0.000 1.400 159 W HN 1.049 nan 8.180 nan 0.000 0.568 160 c N 1.031 119.338 118.600 -0.489 0.000 3.249 160 c HA 0.895 5.434 4.570 -0.051 0.000 0.358 160 c C 0.344 174.581 174.090 0.246 0.000 1.187 160 c CA -0.027 56.151 56.329 -0.251 0.000 1.170 160 c CB 1.098 43.412 42.510 -0.325 0.000 1.478 160 c HN 1.716 nan 8.230 nan 0.000 0.508 161 G N 0.126 109.219 108.800 0.488 0.000 3.019 161 G HA2 0.813 4.743 3.960 -0.051 0.000 0.152 161 G HA3 0.813 4.743 3.960 -0.051 0.000 0.152 161 G C -0.924 174.099 174.900 0.204 0.000 1.320 161 G CA 0.094 45.384 45.100 0.318 0.000 1.013 161 G HN 1.281 nan 8.290 nan 0.000 0.593 162 E N -1.673 118.636 120.200 0.182 0.000 2.380 162 E HA 0.347 4.667 4.350 -0.051 0.000 0.281 162 E C -1.709 175.042 176.600 0.251 0.000 0.999 162 E CA -0.843 55.700 56.400 0.238 0.000 0.800 162 E CB 1.985 31.826 29.700 0.236 0.000 1.228 162 E HN 0.217 nan 8.360 nan 0.000 0.436 163 F N 3.762 123.832 119.950 0.202 0.000 2.602 163 F HA 0.116 4.613 4.527 -0.051 0.000 0.367 163 F C 1.219 177.107 175.800 0.146 0.000 1.126 163 F CA 1.296 59.403 58.000 0.178 0.000 1.321 163 F CB 0.214 39.349 39.000 0.225 0.000 1.094 163 F HN 0.867 nan 8.300 nan 0.000 0.594 164 N N 1.768 119.944 118.700 -0.874 0.000 2.678 164 N HA -0.246 4.464 4.740 -0.051 0.000 0.249 164 N C -1.110 174.288 175.510 -0.187 0.000 1.119 164 N CA 1.464 54.137 53.050 -0.628 0.000 0.718 164 N CB -1.000 37.109 38.487 -0.630 0.000 1.060 164 N HN 0.682 nan 8.380 nan 0.000 0.552 165 T N -1.178 113.318 114.554 -0.096 0.000 2.893 165 T HA 0.477 4.797 4.350 -0.051 0.000 0.291 165 T C 0.733 175.412 174.700 -0.035 0.000 1.028 165 T CA -0.115 61.977 62.100 -0.013 0.000 0.995 165 T CB 1.563 70.471 68.868 0.066 0.000 1.051 165 T HN 0.215 nan 8.240 nan 0.000 0.470 166 S N 0.795 116.482 115.700 -0.022 0.000 2.582 166 S HA 0.271 4.710 4.470 -0.051 0.000 0.234 166 S C 0.282 174.883 174.600 0.001 0.000 0.961 166 S CA -0.493 57.684 58.200 -0.039 0.000 0.953 166 S CB -0.118 63.061 63.200 -0.035 0.000 0.800 166 S HN 0.564 nan 8.310 nan 0.000 0.471 167 K N 1.200 121.624 120.400 0.041 0.000 2.156 167 K HA 0.555 4.845 4.320 -0.051 0.000 0.254 167 K C -0.993 175.680 176.600 0.121 0.000 0.950 167 K CA -0.907 55.441 56.287 0.100 0.000 0.849 167 K CB 1.052 33.623 32.500 0.118 0.000 1.100 167 K HN 0.214 nan 8.250 nan 0.000 0.434 168 I N 3.231 123.908 120.570 0.178 0.000 2.365 168 I HA 0.049 4.188 4.170 -0.051 0.000 0.291 168 I C 0.186 176.332 176.117 0.048 0.000 1.004 168 I CA -0.669 60.694 61.300 0.105 0.000 1.311 168 I CB 1.172 39.188 38.000 0.026 0.000 1.401 168 I HN 0.606 nan 8.210 nan 0.000 0.491 169 N N 6.236 124.946 118.700 0.016 0.000 2.415 169 N HA 0.032 4.742 4.740 -0.051 0.000 0.250 169 N C -0.044 175.435 175.510 -0.052 0.000 1.127 169 N CA 0.282 53.373 53.050 0.068 0.000 0.945 169 N CB 0.362 38.930 38.487 0.135 0.000 1.196 169 N HN 0.390 nan 8.380 nan 0.000 0.499 170 Y N 1.658 122.024 120.300 0.109 0.000 2.482 170 Y HA 0.086 4.606 4.550 -0.049 0.000 0.270 170 Y C 1.789 177.737 175.900 0.080 0.000 1.152 170 Y CA -0.060 58.093 58.100 0.088 0.000 1.292 170 Y CB 0.495 39.007 38.460 0.086 0.000 1.070 170 Y HN 0.447 nan 8.280 nan 0.000 0.528 171 Q N 0.770 120.697 119.800 0.212 0.000 1.969 171 Q HA -0.005 4.305 4.340 -0.051 0.000 0.198 171 Q C 0.554 176.637 176.000 0.138 0.000 0.978 171 Q CA 1.383 57.280 55.803 0.156 0.000 0.830 171 Q CB -0.014 28.804 28.738 0.133 0.000 0.896 171 Q HN 0.355 nan 8.270 nan 0.000 0.431 172 S N -2.706 113.096 115.700 0.170 0.000 2.588 172 S HA 0.710 5.150 4.470 -0.051 0.000 0.269 172 S C -1.142 173.611 174.600 0.255 0.000 1.157 172 S CA -1.188 57.129 58.200 0.196 0.000 0.824 172 S CB 1.307 64.639 63.200 0.220 0.000 1.126 172 S HN 0.182 nan 8.310 nan 0.000 0.464 173 c N 1.546 120.222 118.600 0.128 0.000 2.888 173 c HA 0.724 5.264 4.570 -0.051 0.000 0.308 173 c C -2.721 171.228 174.090 -0.235 0.000 1.213 173 c CA -1.209 55.028 56.329 -0.153 0.000 1.461 173 c CB 1.599 43.961 42.510 -0.246 0.000 1.934 173 c HN 0.788 nan 8.230 nan 0.000 0.474 174 P HA -0.028 nan 4.420 nan 0.000 0.264 174 P C -0.852 176.343 177.300 -0.176 0.000 1.173 174 P CA 0.737 63.532 63.100 -0.507 0.000 0.761 174 P CB 0.434 31.661 31.700 -0.787 0.000 0.794 175 D N 2.494 122.868 120.400 -0.042 0.000 2.256 175 D HA 0.036 4.646 4.640 -0.051 0.000 0.240 175 D C 0.879 177.191 176.300 0.019 0.000 1.062 175 D CA -0.624 53.377 54.000 0.002 0.000 0.832 175 D CB 0.545 41.343 40.800 -0.004 0.000 1.135 175 D HN 0.357 nan 8.370 nan 0.000 0.484 176 W N 7.060 128.318 121.300 -0.069 0.000 2.290 176 W HA -0.268 4.362 4.660 -0.050 0.000 0.323 176 W C 1.958 178.458 176.519 -0.031 0.000 1.260 176 W CA 1.917 59.229 57.345 -0.056 0.000 1.266 176 W CB -0.295 29.134 29.460 -0.051 0.000 1.149 176 W HN 0.551 nan 8.180 nan 0.000 0.482 177 R N 0.291 120.242 120.500 -0.916 0.000 2.057 177 R HA -0.035 4.274 4.340 -0.051 0.000 0.224 177 R C 2.420 178.486 176.300 -0.390 0.000 1.136 177 R CA 1.689 57.215 56.100 -0.957 0.000 0.968 177 R CB -0.345 29.192 30.300 -1.273 0.000 0.863 177 R HN 0.170 nan 8.270 nan 0.000 0.433 178 K N -0.228 120.012 120.400 -0.267 0.000 2.155 178 K HA -0.041 4.248 4.320 -0.051 0.000 0.203 178 K C 1.018 177.603 176.600 -0.025 0.000 1.052 178 K CA 1.291 57.506 56.287 -0.120 0.000 0.948 178 K CB 0.187 32.640 32.500 -0.078 0.000 0.728 178 K HN 0.284 nan 8.250 nan 0.000 0.448 179 D N -0.496 119.908 120.400 0.006 0.000 3.012 179 D HA 0.066 4.676 4.640 -0.051 0.000 0.284 179 D C 0.862 177.202 176.300 0.068 0.000 1.259 179 D CA 0.711 54.774 54.000 0.105 0.000 1.036 179 D CB 0.365 41.288 40.800 0.206 0.000 1.167 179 D HN 0.281 nan 8.370 nan 0.000 0.429 180 c N -0.599 118.009 118.600 0.014 0.000 3.312 180 c HA 0.586 5.125 4.570 -0.051 0.000 0.332 180 c C 1.305 175.426 174.090 0.052 0.000 1.340 180 c CA -0.278 56.066 56.329 0.024 0.000 1.265 180 c CB 1.226 43.741 42.510 0.008 0.000 1.563 180 c HN 0.277 nan 8.230 nan 0.000 0.471 181 S N -0.188 115.566 115.700 0.091 0.000 2.470 181 S HA 0.034 4.473 4.470 -0.051 0.000 0.222 181 S C 0.517 175.154 174.600 0.060 0.000 1.024 181 S CA 0.460 58.744 58.200 0.140 0.000 0.931 181 S CB -0.476 62.826 63.200 0.170 0.000 0.791 181 S HN 0.795 nan 8.310 nan 0.000 0.513 182 N N 4.259 122.980 118.700 0.034 0.000 2.878 182 N HA 0.125 4.834 4.740 -0.051 0.000 0.282 182 N C -0.551 174.953 175.510 -0.010 0.000 1.284 182 N CA 0.008 53.074 53.050 0.027 0.000 1.053 182 N CB -0.351 38.162 38.487 0.043 0.000 1.382 182 N HN 0.709 nan 8.380 nan 0.000 0.529 183 N N -0.521 118.144 118.700 -0.058 0.000 2.508 183 N HA 0.264 4.974 4.740 -0.051 0.000 0.285 183 N C -2.193 173.249 175.510 -0.115 0.000 1.144 183 N CA -1.341 51.618 53.050 -0.152 0.000 0.978 183 N CB 1.473 39.809 38.487 -0.253 0.000 1.180 183 N HN -0.231 nan 8.380 nan 0.000 0.484 184 P HA -0.241 nan 4.420 nan 0.000 0.219 184 P C 1.620 178.783 177.300 -0.229 0.000 1.161 184 P CA 1.285 64.331 63.100 -0.090 0.000 0.909 184 P CB 0.218 31.644 31.700 -0.456 0.000 0.793 185 V N -0.599 118.887 119.914 -0.713 0.000 2.223 185 V HA -0.241 3.848 4.120 -0.051 0.000 0.244 185 V C 2.438 178.486 176.094 -0.076 0.000 1.045 185 V CA 2.532 64.415 62.300 -0.696 0.000 1.000 185 V CB -1.531 29.879 31.823 -0.688 0.000 0.635 185 V HN 0.143 nan 8.190 nan 0.000 0.445 186 S N 0.027 115.699 115.700 -0.048 0.000 2.359 186 S HA -0.215 4.225 4.470 -0.051 0.000 0.223 186 S C 1.992 176.613 174.600 0.035 0.000 1.039 186 S CA 1.792 60.011 58.200 0.031 0.000 1.042 186 S CB -0.426 62.766 63.200 -0.013 0.000 0.915 186 S HN 0.359 nan 8.310 nan 0.000 0.439 187 V N 1.354 121.280 119.914 0.021 0.000 2.407 187 V HA -0.162 3.928 4.120 -0.051 0.000 0.248 187 V C 1.815 177.824 176.094 -0.143 0.000 1.055 187 V CA 1.825 64.134 62.300 0.015 0.000 1.049 187 V CB -0.819 31.088 31.823 0.141 0.000 0.662 187 V HN 0.494 nan 8.190 nan 0.000 0.455 188 F N 0.197 119.885 119.950 -0.437 0.000 2.026 188 F HA -0.215 4.285 4.527 -0.045 0.000 0.296 188 F C 2.110 177.604 175.800 -0.510 0.000 1.133 188 F CA 1.808 59.282 58.000 -0.876 0.000 1.188 188 F CB -0.640 37.901 39.000 -0.764 0.000 0.968 188 F HN 0.150 nan 8.300 nan 0.000 0.476 189 W N 1.595 122.795 121.300 -0.167 0.000 2.321 189 W HA -0.233 4.393 4.660 -0.057 0.000 0.306 189 W C 2.623 178.975 176.519 -0.280 0.000 1.217 189 W CA 1.788 58.993 57.345 -0.232 0.000 1.257 189 W CB -0.512 28.939 29.460 -0.015 0.000 1.145 189 W HN 0.132 nan 8.180 nan 0.000 0.509 190 K N -0.795 119.598 120.400 -0.011 0.000 2.155 190 K HA -0.042 4.248 4.320 -0.051 0.000 0.203 190 K C 1.669 178.200 176.600 -0.115 0.000 1.052 190 K CA 1.773 58.030 56.287 -0.051 0.000 0.948 190 K CB -0.871 31.600 32.500 -0.047 0.000 0.728 190 K HN -0.036 nan 8.250 nan 0.000 0.448 191 T N 1.896 116.319 114.554 -0.219 0.000 2.701 191 T HA -0.099 4.221 4.350 -0.051 0.000 0.263 191 T C 2.074 176.611 174.700 -0.272 0.000 1.040 191 T CA 1.933 63.892 62.100 -0.236 0.000 1.147 191 T CB -0.273 68.412 68.868 -0.304 0.000 0.865 191 T HN 0.306 nan 8.240 nan 0.000 0.426 192 V N 0.178 119.802 119.914 -0.485 0.000 2.427 192 V HA -0.068 4.021 4.120 -0.051 0.000 0.248 192 V C 2.399 178.415 176.094 -0.129 0.000 1.051 192 V CA 1.743 63.803 62.300 -0.400 0.000 1.048 192 V CB -1.177 30.205 31.823 -0.734 0.000 0.666 192 V HN 0.304 nan 8.190 nan 0.000 0.456 193 S N 0.375 116.035 115.700 -0.066 0.000 2.382 193 S HA -0.177 4.263 4.470 -0.051 0.000 0.228 193 S C 2.072 176.721 174.600 0.081 0.000 1.027 193 S CA 2.061 60.301 58.200 0.067 0.000 0.991 193 S CB -0.494 62.737 63.200 0.051 0.000 0.823 193 S HN 0.749 nan 8.310 nan 0.000 0.469 194 R N 1.135 121.641 120.500 0.010 0.000 2.066 194 R HA 0.016 4.325 4.340 -0.051 0.000 0.232 194 R C 2.394 178.712 176.300 0.029 0.000 1.131 194 R CA 1.219 57.324 56.100 0.009 0.000 0.955 194 R CB -0.118 30.169 30.300 -0.020 0.000 0.851 194 R HN 0.241 nan 8.270 nan 0.000 0.432 195 R N -0.666 119.847 120.500 0.023 0.000 2.081 195 R HA -0.139 4.171 4.340 -0.051 0.000 0.235 195 R C 2.175 178.544 176.300 0.115 0.000 1.131 195 R CA 1.609 57.733 56.100 0.040 0.000 0.960 195 R CB -0.444 29.860 30.300 0.008 0.000 0.856 195 R HN 0.208 nan 8.270 nan 0.000 0.436 196 F N 1.341 121.276 119.950 -0.025 0.000 2.075 196 F HA -0.158 4.337 4.527 -0.054 0.000 0.297 196 F C 2.284 178.097 175.800 0.023 0.000 1.113 196 F CA 1.288 59.294 58.000 0.010 0.000 1.218 196 F CB -0.698 38.326 39.000 0.039 0.000 0.984 196 F HN -0.002 nan 8.300 nan 0.000 0.472 197 A N 0.121 122.980 122.820 0.066 0.000 1.883 197 A HA -0.244 4.045 4.320 -0.051 0.000 0.217 197 A C 2.086 179.629 177.584 -0.069 0.000 1.186 197 A CA 1.955 53.968 52.037 -0.040 0.000 0.624 197 A CB -1.041 17.966 19.000 0.013 0.000 0.822 197 A HN 0.558 nan 8.150 nan 0.000 0.444 198 E N -0.421 119.761 120.200 -0.030 0.000 2.331 198 E HA -0.080 4.239 4.350 -0.051 0.000 0.199 198 E C 1.835 178.406 176.600 -0.047 0.000 1.008 198 E CA 0.736 57.117 56.400 -0.031 0.000 0.843 198 E CB -0.227 29.465 29.700 -0.013 0.000 0.761 198 E HN 0.644 nan 8.360 nan 0.000 0.507 199 A N 1.031 123.807 122.820 -0.073 0.000 2.238 199 A HA 0.359 4.649 4.320 -0.051 0.000 0.210 199 A C 1.162 178.676 177.584 -0.117 0.000 1.179 199 A CA 0.216 52.205 52.037 -0.080 0.000 0.827 199 A CB 0.147 19.111 19.000 -0.060 0.000 0.856 199 A HN 0.201 nan 8.150 nan 0.000 0.488 200 A N -0.406 122.321 122.820 -0.156 0.000 2.425 200 A HA 0.481 4.771 4.320 -0.051 0.000 0.242 200 A C 0.474 178.014 177.584 -0.072 0.000 1.077 200 A CA 0.387 52.340 52.037 -0.141 0.000 0.781 200 A CB -0.443 18.464 19.000 -0.154 0.000 1.020 200 A HN 1.464 nan 8.150 nan 0.000 0.494 201 c N 0.080 118.652 118.600 -0.047 0.000 3.318 201 c HA 0.817 5.357 4.570 -0.051 0.000 0.322 201 c C 0.166 174.249 174.090 -0.013 0.000 1.398 201 c CA 0.238 56.551 56.329 -0.025 0.000 1.339 201 c CB 0.876 43.378 42.510 -0.013 0.000 1.668 201 c HN 1.253 nan 8.230 nan 0.000 0.462 202 D N 0.106 120.501 120.400 -0.009 0.000 4.134 202 D HA -0.235 4.374 4.640 -0.051 0.000 0.141 202 D C -0.247 176.037 176.300 -0.027 0.000 0.779 202 D CA 2.284 56.281 54.000 -0.005 0.000 1.126 202 D CB -1.144 39.667 40.800 0.019 0.000 0.523 202 D HN 1.197 nan 8.370 nan 0.000 0.513 203 V N 1.008 120.907 119.914 -0.025 0.000 2.328 203 V HA 0.522 4.612 4.120 -0.051 0.000 0.278 203 V C 0.024 176.027 176.094 -0.152 0.000 1.021 203 V CA -0.726 61.508 62.300 -0.111 0.000 0.838 203 V CB 1.402 33.162 31.823 -0.105 0.000 0.999 203 V HN 0.368 nan 8.190 nan 0.000 0.447 204 V N 5.205 125.001 119.914 -0.198 0.000 2.439 204 V HA 0.417 4.507 4.120 -0.051 0.000 0.282 204 V C -0.250 175.645 176.094 -0.330 0.000 1.039 204 V CA -0.614 61.597 62.300 -0.148 0.000 0.913 204 V CB 1.161 32.938 31.823 -0.077 0.000 0.983 204 V HN 0.882 nan 8.190 nan 0.000 0.460 205 H N 2.247 121.186 119.070 -0.217 0.000 2.479 205 H HA 0.744 5.270 4.556 -0.050 0.000 0.335 205 H C -0.459 174.620 175.328 -0.415 0.000 1.142 205 H CA -0.536 55.222 56.048 -0.483 0.000 1.234 205 H CB 1.944 31.219 29.762 -0.811 0.000 1.503 205 H HN 0.465 nan 8.280 nan 0.000 0.510 206 V N 4.237 123.901 119.914 -0.416 0.000 2.612 206 V HA 0.285 4.374 4.120 -0.051 0.000 0.301 206 V C -0.862 175.034 176.094 -0.331 0.000 1.059 206 V CA -0.723 61.377 62.300 -0.334 0.000 0.886 206 V CB 1.378 32.950 31.823 -0.418 0.000 1.007 206 V HN 0.807 nan 8.190 nan 0.000 0.426 207 M N 7.227 126.727 119.600 -0.167 0.000 2.233 207 M HA 0.612 5.061 4.480 -0.051 0.000 0.355 207 M C -1.689 174.598 176.300 -0.022 0.000 1.191 207 M CA -0.253 55.041 55.300 -0.010 0.000 1.101 207 M CB 0.982 33.637 32.600 0.093 0.000 1.592 207 M HN 0.646 nan 8.290 nan 0.000 0.461 208 L N 3.479 124.699 121.223 -0.006 0.000 2.370 208 L HA 0.460 4.770 4.340 -0.051 0.000 0.266 208 L C -0.584 176.273 176.870 -0.022 0.000 1.002 208 L CA -1.092 53.736 54.840 -0.020 0.000 0.818 208 L CB 2.031 44.082 42.059 -0.013 0.000 1.325 208 L HN 0.648 nan 8.230 nan 0.000 0.418 209 N N 0.808 119.497 118.700 -0.019 0.000 2.420 209 N HA 0.209 4.919 4.740 -0.051 0.000 0.249 209 N C 0.611 176.078 175.510 -0.071 0.000 1.033 209 N CA -0.195 52.832 53.050 -0.039 0.000 0.944 209 N CB 1.608 40.088 38.487 -0.011 0.000 1.113 209 N HN 0.742 nan 8.380 nan 0.000 0.502 210 G N 1.645 110.359 108.800 -0.143 0.000 3.279 210 G HA2 -0.009 3.921 3.960 -0.051 0.000 0.230 210 G HA3 -0.009 3.921 3.960 -0.051 0.000 0.230 210 G C 0.365 175.168 174.900 -0.162 0.000 1.230 210 G CA -0.174 44.795 45.100 -0.219 0.000 0.891 210 G HN 0.551 nan 8.290 nan 0.000 0.518 211 S N -0.344 115.305 115.700 -0.084 0.000 2.540 211 S HA 0.229 4.669 4.470 -0.051 0.000 0.222 211 S C 1.010 175.596 174.600 -0.024 0.000 1.008 211 S CA -0.493 57.681 58.200 -0.044 0.000 0.939 211 S CB 0.678 63.864 63.200 -0.023 0.000 0.865 211 S HN 0.248 nan 8.310 nan 0.000 0.499 212 R N 2.057 122.542 120.500 -0.025 0.000 2.531 212 R HA 0.253 4.563 4.340 -0.051 0.000 0.273 212 R C 1.503 177.798 176.300 -0.008 0.000 1.070 212 R CA 0.224 56.316 56.100 -0.013 0.000 1.112 212 R CB 0.217 30.508 30.300 -0.014 0.000 1.049 212 R HN 0.352 nan 8.270 nan 0.000 0.508 213 S N 1.174 116.872 115.700 -0.003 0.000 2.402 213 S HA -0.160 4.280 4.470 -0.051 0.000 0.233 213 S C 0.248 174.850 174.600 0.005 0.000 1.030 213 S CA 1.118 59.319 58.200 0.002 0.000 1.003 213 S CB -0.005 63.197 63.200 0.003 0.000 0.813 213 S HN 0.540 nan 8.310 nan 0.000 0.477 214 K N 0.350 120.749 120.400 -0.002 0.000 2.656 214 K HA 0.463 4.753 4.320 -0.051 0.000 0.241 214 K C 0.092 176.696 176.600 0.006 0.000 0.967 214 K CA -0.254 56.036 56.287 0.005 0.000 0.946 214 K CB 1.396 33.886 32.500 -0.016 0.000 1.164 214 K HN 0.098 nan 8.250 nan 0.000 0.459 215 I N 1.233 121.824 120.570 0.034 0.000 2.163 215 I HA -0.213 3.926 4.170 -0.051 0.000 0.243 215 I C 0.796 176.970 176.117 0.094 0.000 1.085 215 I CA 1.532 62.858 61.300 0.043 0.000 1.347 215 I CB -0.020 38.008 38.000 0.047 0.000 1.044 215 I HN 0.418 nan 8.210 nan 0.000 0.408 216 F N 2.053 122.008 119.950 0.010 0.000 2.411 216 F HA 0.373 4.865 4.527 -0.058 0.000 0.352 216 F C -0.424 175.394 175.800 0.029 0.000 1.123 216 F CA -1.081 56.943 58.000 0.039 0.000 1.044 216 F CB 0.619 39.644 39.000 0.041 0.000 1.135 216 F HN -0.145 nan 8.300 nan 0.000 0.461 217 D N 6.495 126.412 120.400 -0.804 0.000 2.453 217 D HA 0.148 4.758 4.640 -0.051 0.000 0.238 217 D C 0.607 176.406 176.300 -0.835 0.000 1.088 217 D CA -0.348 53.290 54.000 -0.605 0.000 0.854 217 D CB 1.370 41.996 40.800 -0.291 0.000 1.076 217 D HN 0.780 nan 8.370 nan 0.000 0.533 218 K N 2.331 122.303 120.400 -0.713 0.000 2.281 218 K HA -0.195 4.094 4.320 -0.051 0.000 0.203 218 K C 0.911 177.376 176.600 -0.225 0.000 1.046 218 K CA 0.755 56.809 56.287 -0.389 0.000 0.938 218 K CB -0.056 32.425 32.500 -0.031 0.000 0.737 218 K HN 0.040 nan 8.250 nan 0.000 0.458 219 N N 1.675 120.254 118.700 -0.202 0.000 2.484 219 N HA -0.023 4.686 4.740 -0.051 0.000 0.245 219 N C -1.082 174.318 175.510 -0.184 0.000 1.184 219 N CA -0.280 52.691 53.050 -0.131 0.000 0.884 219 N CB 0.270 38.724 38.487 -0.056 0.000 1.182 219 N HN 0.395 nan 8.380 nan 0.000 0.493 220 S N -2.954 112.610 115.700 -0.226 0.000 2.715 220 S HA 0.377 4.817 4.470 -0.051 0.000 0.307 220 S C 1.068 175.544 174.600 -0.205 0.000 1.119 220 S CA -0.601 57.464 58.200 -0.226 0.000 0.937 220 S CB 1.098 64.174 63.200 -0.206 0.000 1.150 220 S HN 0.043 nan 8.310 nan 0.000 0.521 221 T N 0.978 115.404 114.554 -0.213 0.000 2.708 221 T HA -0.039 4.281 4.350 -0.051 0.000 0.266 221 T C 1.330 175.961 174.700 -0.114 0.000 1.037 221 T CA 1.829 63.821 62.100 -0.180 0.000 1.146 221 T CB -0.669 68.068 68.868 -0.219 0.000 0.865 221 T HN 0.570 nan 8.240 nan 0.000 0.435 222 F N 2.178 121.992 119.950 -0.226 0.000 2.069 222 F HA 0.008 4.513 4.527 -0.037 0.000 0.298 222 F C 2.379 178.123 175.800 -0.094 0.000 1.113 222 F CA 1.513 59.420 58.000 -0.155 0.000 1.214 222 F CB -0.906 38.005 39.000 -0.148 0.000 0.978 222 F HN 0.158 nan 8.300 nan 0.000 0.474 223 G N -1.456 107.178 108.800 -0.276 0.000 2.484 223 G HA2 -0.125 3.804 3.960 -0.051 0.000 0.218 223 G HA3 -0.125 3.804 3.960 -0.051 0.000 0.218 223 G C 1.548 176.328 174.900 -0.200 0.000 1.130 223 G CA 0.868 45.781 45.100 -0.312 0.000 0.784 223 G HN 0.447 nan 8.290 nan 0.000 0.543 224 S N -1.444 114.180 115.700 -0.127 0.000 2.511 224 S HA 0.220 4.660 4.470 -0.051 0.000 0.214 224 S C 1.593 176.259 174.600 0.111 0.000 0.997 224 S CA 0.500 58.721 58.200 0.035 0.000 0.908 224 S CB 0.957 64.132 63.200 -0.042 0.000 0.803 224 S HN 0.324 nan 8.310 nan 0.000 0.504 225 V N 0.037 119.938 119.914 -0.021 0.000 3.161 225 V HA 0.262 4.352 4.120 -0.051 0.000 0.228 225 V C 1.268 177.324 176.094 -0.064 0.000 1.415 225 V CA 0.174 62.473 62.300 -0.001 0.000 1.285 225 V CB -0.181 31.625 31.823 -0.029 0.000 1.100 225 V HN 0.187 nan 8.190 nan 0.000 0.478 226 E N 0.571 120.687 120.200 -0.140 0.000 2.028 226 E HA -0.147 4.172 4.350 -0.051 0.000 0.191 226 E C 2.158 178.606 176.600 -0.252 0.000 0.988 226 E CA 1.717 58.042 56.400 -0.124 0.000 0.799 226 E CB -0.212 29.489 29.700 0.001 0.000 0.755 226 E HN 0.469 nan 8.360 nan 0.000 0.447 227 V N 1.745 121.308 119.914 -0.586 0.000 2.594 227 V HA -0.212 3.877 4.120 -0.051 0.000 0.253 227 V C 1.786 177.614 176.094 -0.443 0.000 1.069 227 V CA 1.758 63.682 62.300 -0.627 0.000 1.082 227 V CB -0.450 30.804 31.823 -0.949 0.000 0.680 227 V HN 0.341 nan 8.190 nan 0.000 0.469 228 H N -0.542 118.421 119.070 -0.177 0.000 2.535 228 H HA 0.146 4.689 4.556 -0.021 0.000 0.273 228 H C 1.602 176.879 175.328 -0.086 0.000 0.983 228 H CA 0.890 56.868 56.048 -0.117 0.000 1.238 228 H CB 0.042 29.743 29.762 -0.101 0.000 1.412 228 H HN 0.490 nan 8.280 nan 0.000 0.562 229 N N 0.652 119.352 118.700 0.000 0.000 2.230 229 N HA 0.067 4.777 4.740 -0.051 0.000 0.202 229 N C 0.031 175.526 175.510 -0.024 0.000 1.119 229 N CA -0.016 53.032 53.050 -0.004 0.000 0.851 229 N CB 1.135 39.621 38.487 -0.002 0.000 0.990 229 N HN 0.191 nan 8.380 nan 0.000 0.497 230 L N 1.824 123.021 121.223 -0.043 0.000 2.455 230 L HA 0.080 4.390 4.340 -0.051 0.000 0.272 230 L C 0.736 177.587 176.870 -0.032 0.000 1.174 230 L CA 0.159 54.974 54.840 -0.043 0.000 0.869 230 L CB 0.464 42.494 42.059 -0.048 0.000 1.130 230 L HN -0.118 nan 8.230 nan 0.000 0.474 231 Q N 5.018 124.800 119.800 -0.030 0.000 2.307 231 Q HA 0.121 4.431 4.340 -0.051 0.000 0.259 231 Q C -1.554 174.433 176.000 -0.021 0.000 0.998 231 Q CA -1.722 54.067 55.803 -0.022 0.000 0.923 231 Q CB 1.244 29.969 28.738 -0.021 0.000 1.196 231 Q HN 0.370 nan 8.270 nan 0.000 0.416 232 P HA -0.241 nan 4.420 nan 0.000 0.217 232 P C 0.816 178.108 177.300 -0.013 0.000 1.148 232 P CA 1.250 64.341 63.100 -0.015 0.000 0.828 232 P CB 0.362 32.055 31.700 -0.012 0.000 0.783 233 E N 0.012 120.205 120.200 -0.012 0.000 2.008 233 E HA -0.168 4.151 4.350 -0.051 0.000 0.191 233 E C 1.826 178.419 176.600 -0.012 0.000 0.986 233 E CA 1.185 57.579 56.400 -0.010 0.000 0.807 233 E CB -0.134 29.560 29.700 -0.009 0.000 0.766 233 E HN 0.093 nan 8.360 nan 0.000 0.450 234 K N 0.048 120.439 120.400 -0.014 0.000 2.009 234 K HA -0.059 4.231 4.320 -0.051 0.000 0.210 234 K C 0.709 177.299 176.600 -0.018 0.000 1.049 234 K CA 0.909 57.186 56.287 -0.016 0.000 0.929 234 K CB -0.088 32.400 32.500 -0.021 0.000 0.714 234 K HN 0.025 nan 8.250 nan 0.000 0.440 235 V N 2.265 122.166 119.914 -0.023 0.000 2.546 235 V HA -0.008 4.081 4.120 -0.051 0.000 0.284 235 V C 1.092 177.173 176.094 -0.023 0.000 1.050 235 V CA -0.095 62.188 62.300 -0.027 0.000 0.981 235 V CB 1.369 33.172 31.823 -0.034 0.000 0.990 235 V HN 0.397 nan 8.190 nan 0.000 0.474 236 Q N 2.396 122.181 119.800 -0.025 0.000 2.422 236 Q HA 0.265 4.574 4.340 -0.051 0.000 0.255 236 Q C 0.217 176.200 176.000 -0.027 0.000 0.864 236 Q CA 0.132 55.923 55.803 -0.021 0.000 0.968 236 Q CB 0.911 29.639 28.738 -0.017 0.000 1.130 236 Q HN 0.633 nan 8.270 nan 0.000 0.556 237 T N 1.266 115.792 114.554 -0.048 0.000 2.933 237 T HA 0.533 4.853 4.350 -0.051 0.000 0.305 237 T C -1.912 172.726 174.700 -0.104 0.000 1.092 237 T CA -0.685 61.373 62.100 -0.070 0.000 1.008 237 T CB 2.069 70.878 68.868 -0.098 0.000 1.102 237 T HN 0.216 nan 8.240 nan 0.000 0.469 238 L N 2.614 123.791 121.223 -0.077 0.000 2.316 238 L HA 0.591 4.901 4.340 -0.051 0.000 0.280 238 L C -0.293 176.456 176.870 -0.202 0.000 1.006 238 L CA -0.339 54.459 54.840 -0.071 0.000 0.836 238 L CB 1.101 43.227 42.059 0.113 0.000 1.221 238 L HN 0.710 nan 8.230 nan 0.000 0.418 239 E N 4.298 124.274 120.200 -0.373 0.000 2.109 239 E HA 0.671 4.991 4.350 -0.051 0.000 0.278 239 E C -1.027 175.325 176.600 -0.415 0.000 0.954 239 E CA -0.693 55.441 56.400 -0.443 0.000 0.779 239 E CB 1.331 30.779 29.700 -0.421 0.000 1.093 239 E HN 0.840 nan 8.360 nan 0.000 0.401 240 A N 4.729 127.363 122.820 -0.308 0.000 2.304 240 A HA 0.445 4.735 4.320 -0.051 0.000 0.301 240 A C -1.332 176.281 177.584 0.048 0.000 1.132 240 A CA -0.550 51.416 52.037 -0.118 0.000 0.819 240 A CB 0.490 19.582 19.000 0.154 0.000 1.094 240 A HN 0.615 nan 8.150 nan 0.000 0.492 241 W N 2.162 123.403 121.300 -0.098 0.000 2.424 241 W HA 0.491 5.124 4.660 -0.046 0.000 0.318 241 W C -1.043 175.382 176.519 -0.157 0.000 1.016 241 W CA -1.068 56.184 57.345 -0.155 0.000 1.268 241 W CB 1.287 30.613 29.460 -0.223 0.000 1.297 241 W HN 0.375 nan 8.180 nan 0.000 0.428 242 V N 6.241 126.193 119.914 0.062 0.000 2.383 242 V HA 0.316 4.405 4.120 -0.051 0.000 0.275 242 V C 0.347 176.386 176.094 -0.093 0.000 1.036 242 V CA -0.721 61.560 62.300 -0.031 0.000 0.889 242 V CB 0.978 32.778 31.823 -0.039 0.000 0.985 242 V HN 0.162 nan 8.190 nan 0.000 0.459 243 I N 4.756 125.252 120.570 -0.124 0.000 2.365 243 I HA 0.430 4.570 4.170 -0.051 0.000 0.291 243 I C 0.280 176.315 176.117 -0.136 0.000 1.004 243 I CA -0.120 61.111 61.300 -0.114 0.000 1.311 243 I CB 0.874 38.805 38.000 -0.115 0.000 1.401 243 I HN 0.642 nan 8.210 nan 0.000 0.491 252 D N 3.030 123.575 120.400 0.242 0.000 2.428 252 D HA 0.199 4.808 4.640 -0.051 0.000 0.221 252 D C 0.723 177.144 176.300 0.201 0.000 1.123 252 D CA -0.129 54.028 54.000 0.261 0.000 0.869 252 D CB 0.915 41.825 40.800 0.182 0.000 1.032 252 D HN 0.481 nan 8.370 nan 0.000 0.506 253 L N 2.426 123.791 121.223 0.236 0.000 2.610 253 L HA 0.009 4.319 4.340 -0.051 0.000 0.232 253 L C 2.261 179.188 176.870 0.095 0.000 1.149 253 L CA -0.039 54.878 54.840 0.127 0.000 0.872 253 L CB -0.058 42.020 42.059 0.032 0.000 0.992 253 L HN 0.460 nan 8.230 nan 0.000 0.447 254 c N 0.119 118.782 118.600 0.104 0.000 2.491 254 c HA -0.047 4.493 4.570 -0.051 0.000 0.277 254 c C 2.327 176.482 174.090 0.109 0.000 1.455 254 c CA 0.481 56.874 56.329 0.106 0.000 1.758 254 c CB -0.666 41.896 42.510 0.086 0.000 1.745 254 c HN 0.544 nan 8.230 nan 0.000 0.558 255 Q N -0.077 119.777 119.800 0.091 0.000 2.247 255 Q HA 0.120 4.429 4.340 -0.051 0.000 0.211 255 Q C 0.449 176.486 176.000 0.062 0.000 0.861 255 Q CA 0.097 55.945 55.803 0.075 0.000 0.949 255 Q CB -0.198 28.580 28.738 0.067 0.000 1.115 255 Q HN 0.696 nan 8.270 nan 0.000 0.507 256 D N 1.892 122.331 120.400 0.065 0.000 2.472 256 D HA -0.045 4.565 4.640 -0.051 0.000 0.237 256 D C -1.699 174.629 176.300 0.047 0.000 1.141 256 D CA -1.311 52.722 54.000 0.055 0.000 0.875 256 D CB 1.755 42.587 40.800 0.054 0.000 1.192 256 D HN -0.126 nan 8.370 nan 0.000 0.450 257 P HA -0.265 nan 4.420 nan 0.000 0.205 257 P C 1.509 178.834 177.300 0.043 0.000 1.046 257 P CA 3.163 66.284 63.100 0.036 0.000 0.968 257 P CB -0.439 31.284 31.700 0.038 0.000 0.753 258 T N -2.129 112.474 114.554 0.081 0.000 2.701 258 T HA -0.275 4.045 4.350 -0.051 0.000 0.265 258 T C 1.734 176.489 174.700 0.092 0.000 1.032 258 T CA 2.038 64.234 62.100 0.160 0.000 1.158 258 T CB -1.446 67.557 68.868 0.225 0.000 0.854 258 T HN -0.122 nan 8.240 nan 0.000 0.463 259 I N 1.818 122.416 120.570 0.045 0.000 2.179 259 I HA -0.100 4.040 4.170 -0.051 0.000 0.242 259 I C 2.601 178.605 176.117 -0.189 0.000 1.088 259 I CA 1.444 62.714 61.300 -0.051 0.000 1.357 259 I CB -1.034 37.001 38.000 0.058 0.000 1.051 259 I HN 0.323 nan 8.210 nan 0.000 0.409 260 K N 0.589 120.934 120.400 -0.092 0.000 2.209 260 K HA -0.197 4.092 4.320 -0.051 0.000 0.204 260 K C 1.900 178.392 176.600 -0.180 0.000 1.048 260 K CA 0.942 57.164 56.287 -0.109 0.000 0.940 260 K CB -0.291 32.187 32.500 -0.037 0.000 0.729 260 K HN 0.490 nan 8.250 nan 0.000 0.451 261 E N 1.016 121.118 120.200 -0.163 0.000 2.072 261 E HA -0.083 4.237 4.350 -0.051 0.000 0.190 261 E C 2.079 178.436 176.600 -0.405 0.000 0.982 261 E CA 0.289 56.590 56.400 -0.166 0.000 0.803 261 E CB 0.063 29.761 29.700 -0.003 0.000 0.755 261 E HN 0.189 nan 8.360 nan 0.000 0.453 262 L N 1.081 121.886 121.223 -0.697 0.000 1.994 262 L HA -0.212 4.097 4.340 -0.051 0.000 0.208 262 L C 2.576 178.879 176.870 -0.945 0.000 1.071 262 L CA 1.921 56.080 54.840 -1.135 0.000 0.745 262 L CB -0.319 41.034 42.059 -1.177 0.000 0.892 262 L HN 0.228 nan 8.230 nan 0.000 0.431 263 E N -0.720 118.868 120.200 -1.019 0.000 2.058 263 E HA -0.284 4.035 4.350 -0.051 0.000 0.194 263 E C 2.203 178.552 176.600 -0.417 0.000 0.997 263 E CA 1.601 57.452 56.400 -0.915 0.000 0.801 263 E CB -0.129 29.268 29.700 -0.505 0.000 0.746 263 E HN 0.520 nan 8.360 nan 0.000 0.450 264 S N 0.205 115.718 115.700 -0.311 0.000 2.359 264 S HA -0.206 4.234 4.470 -0.051 0.000 0.222 264 S C 2.062 176.555 174.600 -0.179 0.000 1.038 264 S CA 1.672 59.762 58.200 -0.183 0.000 1.051 264 S CB -0.486 62.632 63.200 -0.137 0.000 0.944 264 S HN 0.422 nan 8.310 nan 0.000 0.433 265 I N 1.256 121.690 120.570 -0.228 0.000 2.194 265 I HA -0.199 3.941 4.170 -0.051 0.000 0.246 265 I C 2.267 178.279 176.117 -0.175 0.000 1.093 265 I CA 1.098 62.289 61.300 -0.180 0.000 1.355 265 I CB -0.339 37.524 38.000 -0.228 0.000 1.046 265 I HN 0.387 nan 8.210 nan 0.000 0.413 266 I N 0.234 120.657 120.570 -0.244 0.000 2.133 266 I HA -0.229 3.911 4.170 -0.051 0.000 0.238 266 I C 2.711 178.780 176.117 -0.081 0.000 1.074 266 I CA 1.433 62.639 61.300 -0.157 0.000 1.342 266 I CB -1.117 36.801 38.000 -0.137 0.000 1.053 266 I HN 0.166 nan 8.210 nan 0.000 0.404 267 S N 0.685 116.340 115.700 -0.076 0.000 2.368 267 S HA -0.302 4.138 4.470 -0.051 0.000 0.226 267 S C 1.992 176.572 174.600 -0.033 0.000 1.044 267 S CA 1.890 60.069 58.200 -0.034 0.000 1.062 267 S CB -0.433 62.747 63.200 -0.033 0.000 0.931 267 S HN 0.377 nan 8.310 nan 0.000 0.440 268 K N 1.015 121.388 120.400 -0.044 0.000 2.218 268 K HA -0.093 4.196 4.320 -0.051 0.000 0.205 268 K C 1.650 178.237 176.600 -0.022 0.000 1.046 268 K CA 1.028 57.297 56.287 -0.030 0.000 0.933 268 K CB -0.029 32.453 32.500 -0.031 0.000 0.728 268 K HN 0.240 nan 8.250 nan 0.000 0.454 269 R N 0.260 120.744 120.500 -0.026 0.000 2.320 269 R HA 0.104 4.414 4.340 -0.051 0.000 0.211 269 R C -0.302 175.989 176.300 -0.016 0.000 0.931 269 R CA 0.314 56.404 56.100 -0.018 0.000 1.071 269 R CB -0.283 30.004 30.300 -0.022 0.000 1.025 269 R HN 0.376 nan 8.270 nan 0.000 0.495 270 N N 0.785 119.476 118.700 -0.014 0.000 2.783 270 N HA -0.162 4.547 4.740 -0.051 0.000 0.247 270 N C -1.159 174.347 175.510 -0.007 0.000 1.089 270 N CA 0.203 53.248 53.050 -0.009 0.000 0.690 270 N CB -0.758 37.724 38.487 -0.009 0.000 0.991 270 N HN 0.222 nan 8.380 nan 0.000 0.552 271 I N 0.882 121.450 120.570 -0.003 0.000 2.582 271 I HA 0.165 4.304 4.170 -0.051 0.000 0.292 271 I C 0.238 176.371 176.117 0.027 0.000 1.066 271 I CA -0.748 60.554 61.300 0.004 0.000 1.053 271 I CB 1.880 39.879 38.000 -0.001 0.000 1.241 271 I HN 0.023 nan 8.210 nan 0.000 0.421 272 Q N 4.056 123.869 119.800 0.023 0.000 2.364 272 Q HA 0.293 4.603 4.340 -0.051 0.000 0.267 272 Q C -1.099 174.950 176.000 0.082 0.000 0.999 272 Q CA 0.100 55.926 55.803 0.038 0.000 0.886 272 Q CB 1.222 29.961 28.738 0.003 0.000 1.243 272 Q HN 0.404 nan 8.270 nan 0.000 0.415 273 F N 0.882 120.800 119.950 -0.053 0.000 2.492 273 F HA 0.543 5.040 4.527 -0.049 0.000 0.327 273 F C -0.613 175.159 175.800 -0.047 0.000 1.079 273 F CA -0.663 57.300 58.000 -0.062 0.000 0.967 273 F CB 1.992 40.950 39.000 -0.070 0.000 1.169 273 F HN 0.444 nan 8.300 nan 0.000 0.472 274 S N 5.239 120.232 115.700 -1.179 0.000 2.572 274 S HA 0.635 5.075 4.470 -0.051 0.000 0.274 274 S C -1.401 172.575 174.600 -1.041 0.000 1.150 274 S CA -0.524 57.193 58.200 -0.806 0.000 0.944 274 S CB 0.761 63.734 63.200 -0.379 0.000 1.071 274 S HN 1.014 nan 8.310 nan 0.000 0.479 275 c N 3.912 122.156 118.600 -0.594 0.000 2.771 275 c HA 0.935 5.475 4.570 -0.051 0.000 0.333 275 c C -1.178 172.868 174.090 -0.073 0.000 1.267 275 c CA -0.332 55.830 56.329 -0.280 0.000 1.721 275 c CB 1.328 43.817 42.510 -0.035 0.000 2.222 275 c HN 1.062 nan 8.230 nan 0.000 0.485 276 K N 3.131 123.541 120.400 0.017 0.000 2.582 276 K HA 0.270 4.560 4.320 -0.051 0.000 0.259 276 K C -1.358 175.202 176.600 -0.066 0.000 0.973 276 K CA -0.288 55.997 56.287 -0.004 0.000 0.880 276 K CB 0.681 33.204 32.500 0.038 0.000 1.310 276 K HN 0.870 nan 8.250 nan 0.000 0.443 277 N N 4.512 123.113 118.700 -0.165 0.000 2.520 277 N HA 0.232 4.942 4.740 -0.051 0.000 0.273 277 N C -0.432 174.756 175.510 -0.537 0.000 1.155 277 N CA 0.235 53.082 53.050 -0.339 0.000 0.967 277 N CB 0.894 38.992 38.487 -0.647 0.000 1.092 277 N HN 0.466 nan 8.380 nan 0.000 0.457 278 I N 3.296 123.600 120.570 -0.442 0.000 2.502 278 I HA 0.107 4.246 4.170 -0.051 0.000 0.276 278 I C 0.194 176.123 176.117 -0.313 0.000 1.057 278 I CA -0.512 60.531 61.300 -0.428 0.000 1.163 278 I CB 0.420 38.105 38.000 -0.524 0.000 1.288 278 I HN 0.463 nan 8.210 nan 0.000 0.479 279 Y N 3.236 123.416 120.300 -0.200 0.000 2.242 279 Y HA 0.031 4.551 4.550 -0.050 0.000 0.291 279 Y C 1.300 177.150 175.900 -0.082 0.000 1.137 279 Y CA 0.734 58.686 58.100 -0.247 0.000 1.181 279 Y CB -0.049 38.251 38.460 -0.268 0.000 0.989 279 Y HN 0.311 nan 8.280 nan 0.000 0.527 280 R N 0.629 121.180 120.500 0.087 0.000 2.346 280 R HA 0.230 4.539 4.340 -0.051 0.000 0.309 280 R C -2.218 174.139 176.300 0.096 0.000 1.119 280 R CA -2.143 54.009 56.100 0.086 0.000 1.112 280 R CB 0.468 30.818 30.300 0.084 0.000 1.132 280 R HN 0.135 nan 8.270 nan 0.000 0.538 281 P HA -0.112 nan 4.420 nan 0.000 0.214 281 P C 0.481 177.883 177.300 0.169 0.000 1.162 281 P CA 1.009 64.179 63.100 0.116 0.000 0.874 281 P CB 0.265 32.006 31.700 0.070 0.000 0.784 282 D N -0.335 120.129 120.400 0.108 0.000 2.265 282 D HA -0.193 4.417 4.640 -0.051 0.000 0.208 282 D C 1.662 178.009 176.300 0.078 0.000 0.977 282 D CA 1.258 55.308 54.000 0.084 0.000 0.871 282 D CB -0.681 40.154 40.800 0.057 0.000 0.925 282 D HN 0.215 nan 8.370 nan 0.000 0.485 283 K N -1.563 118.895 120.400 0.097 0.000 2.355 283 K HA 0.088 4.377 4.320 -0.051 0.000 0.198 283 K C 1.218 177.878 176.600 0.101 0.000 1.039 283 K CA -0.390 55.940 56.287 0.072 0.000 1.075 283 K CB -0.008 32.526 32.500 0.056 0.000 0.870 283 K HN 0.043 nan 8.250 nan 0.000 0.540 284 F N 2.019 121.961 119.950 -0.013 0.000 2.069 284 F HA -0.212 4.284 4.527 -0.051 0.000 0.298 284 F C 1.385 177.185 175.800 0.000 0.000 1.113 284 F CA 1.635 59.617 58.000 -0.031 0.000 1.214 284 F CB -0.415 38.557 39.000 -0.047 0.000 0.978 284 F HN -0.071 nan 8.300 nan 0.000 0.474 285 L N -0.271 120.821 121.223 -0.218 0.000 2.027 285 L HA -0.215 4.095 4.340 -0.051 0.000 0.206 285 L C 2.576 179.329 176.870 -0.195 0.000 1.074 285 L CA 1.604 56.260 54.840 -0.306 0.000 0.745 285 L CB -1.031 40.962 42.059 -0.110 0.000 0.898 285 L HN 0.221 nan 8.230 nan 0.000 0.433 286 Q N -0.043 119.702 119.800 -0.091 0.000 2.047 286 Q HA -0.255 4.055 4.340 -0.051 0.000 0.211 286 Q C 2.330 178.283 176.000 -0.079 0.000 1.005 286 Q CA 2.774 58.539 55.803 -0.063 0.000 0.866 286 Q CB -0.640 28.084 28.738 -0.023 0.000 0.938 286 Q HN 0.531 nan 8.270 nan 0.000 0.414 287 C N -1.408 117.847 119.300 -0.075 0.000 2.491 287 C HA -0.108 4.321 4.460 -0.051 0.000 0.283 287 C C 2.595 177.520 174.990 -0.108 0.000 1.238 287 C CA 0.884 59.861 59.018 -0.068 0.000 1.735 287 C CB -1.194 26.527 27.740 -0.033 0.000 2.080 287 C HN 0.479 nan 8.230 nan 0.000 0.463 288 V N 1.750 121.557 119.914 -0.179 0.000 2.636 288 V HA -0.201 3.888 4.120 -0.051 0.000 0.258 288 V C 1.523 177.509 176.094 -0.180 0.000 1.092 288 V CA 1.480 63.661 62.300 -0.199 0.000 1.110 288 V CB -1.036 30.585 31.823 -0.338 0.000 0.685 288 V HN 0.578 nan 8.190 nan 0.000 0.481 289 K N 0.000 120.298 120.400 -0.169 0.000 2.780 289 K HA 0.000 4.290 4.320 -0.051 0.000 0.191 289 K CA 0.000 56.203 56.287 -0.140 0.000 0.838 289 K CB 0.000 32.433 32.500 -0.111 0.000 1.064 289 K HN 0.000 nan 8.250 nan 0.000 0.543