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 2q5e_1_G DATA FIRST_RESID 89 DATA SEQUENCE CLLPEVTEED QGRICVVIDL DETLVHSSFK PIXXADFIVP IEIEGTTHQV DATA SEQUENCE YVLKRPYVDE FLRRMGELFE CVLFTASLAK YADPVTDLLD RCGVFRARLF DATA SEQUENCE RESCVFHQGC YVKDLSRLGR DLRKTLILDN SPASYIFHPE NAVPVQSWFD DATA SEQUENCE DMADTELLNL IPIFEELSGA EDVYTSLGQL R 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 89 C HA 0.000 nan 4.460 nan 0.000 0.325 89 C C 0.000 174.994 174.990 0.006 0.000 1.270 89 C CA 0.000 59.027 59.018 0.015 0.000 1.963 89 C CB 0.000 27.747 27.740 0.012 0.000 2.134 90 L N 1.256 122.468 121.223 -0.019 0.000 2.459 90 L HA 0.361 4.701 4.340 -0.001 0.000 0.276 90 L C -0.412 176.403 176.870 -0.092 0.000 1.104 90 L CA 0.774 55.583 54.840 -0.051 0.000 1.393 90 L CB -0.108 41.916 42.059 -0.058 0.000 2.603 90 L HN 0.644 nan 8.230 nan 0.000 0.550 91 L N 2.946 124.119 121.223 -0.083 0.000 2.305 91 L HA 0.404 4.743 4.340 -0.001 0.000 0.281 91 L C -1.705 175.139 176.870 -0.044 0.000 1.085 91 L CA -1.680 53.113 54.840 -0.077 0.000 0.813 91 L CB 0.373 42.392 42.059 -0.066 0.000 1.157 91 L HN 0.042 nan 8.230 nan 0.000 0.436 92 P HA 0.035 nan 4.420 nan 0.000 0.272 92 P C -0.395 176.895 177.300 -0.016 0.000 1.254 92 P CA -0.479 62.607 63.100 -0.023 0.000 0.795 92 P CB 0.555 32.242 31.700 -0.022 0.000 1.022 93 E N -0.695 119.499 120.200 -0.010 0.000 2.534 93 E HA 0.001 4.351 4.350 -0.001 0.000 0.264 93 E C -0.068 176.529 176.600 -0.006 0.000 0.981 93 E CA -0.049 56.347 56.400 -0.006 0.000 0.948 93 E CB 0.448 30.146 29.700 -0.004 0.000 0.934 93 E HN 0.166 nan 8.360 nan 0.000 0.459 94 V N 5.270 125.182 119.914 -0.003 0.000 2.415 94 V HA 0.003 4.122 4.120 -0.001 0.000 0.267 94 V C 0.456 176.548 176.094 -0.003 0.000 1.042 94 V CA 0.076 62.375 62.300 -0.001 0.000 1.000 94 V CB 0.222 32.046 31.823 0.003 0.000 1.015 94 V HN 0.827 nan 8.190 nan 0.000 0.478 95 T N 3.191 117.742 114.554 -0.005 0.000 2.854 95 T HA 0.008 4.358 4.350 -0.001 0.000 0.336 95 T C 1.053 175.748 174.700 -0.008 0.000 1.095 95 T CA 0.637 62.733 62.100 -0.007 0.000 1.118 95 T CB 0.420 69.283 68.868 -0.008 0.000 1.025 95 T HN 0.799 nan 8.240 nan 0.000 0.549 96 E N 1.115 121.309 120.200 -0.010 0.000 2.110 96 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 96 E C 2.187 178.777 176.600 -0.016 0.000 0.988 96 E CA 1.720 58.113 56.400 -0.012 0.000 0.804 96 E CB -0.113 29.580 29.700 -0.012 0.000 0.745 96 E HN 1.002 nan 8.360 nan 0.000 0.458 97 E N 1.235 121.424 120.200 -0.018 0.000 2.110 97 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 97 E C 1.351 177.935 176.600 -0.027 0.000 0.988 97 E CA 1.404 57.789 56.400 -0.025 0.000 0.804 97 E CB -0.029 29.654 29.700 -0.028 0.000 0.745 97 E HN 0.105 nan 8.360 nan 0.000 0.458 98 D N 0.287 120.675 120.400 -0.019 0.000 2.305 98 D HA -0.049 4.591 4.640 -0.001 0.000 0.206 98 D C 1.545 177.840 176.300 -0.010 0.000 0.974 98 D CA 0.299 54.291 54.000 -0.014 0.000 0.871 98 D CB -0.011 40.789 40.800 0.000 0.000 0.947 98 D HN 0.258 nan 8.370 nan 0.000 0.516 99 Q N 0.367 120.161 119.800 -0.010 0.000 2.321 99 Q HA -0.274 4.066 4.340 -0.001 0.000 0.226 99 Q C 1.917 177.912 176.000 -0.008 0.000 1.090 99 Q CA 2.290 58.088 55.803 -0.008 0.000 0.968 99 Q CB -0.885 27.846 28.738 -0.012 0.000 1.036 99 Q HN 0.355 nan 8.270 nan 0.000 0.505 100 G N 0.069 108.859 108.800 -0.017 0.000 2.708 100 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.210 100 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.210 100 G C -0.010 174.883 174.900 -0.012 0.000 1.141 100 G CA -0.015 45.074 45.100 -0.018 0.000 0.788 100 G HN 0.092 nan 8.290 nan 0.000 0.531 101 R N -0.120 120.380 120.500 -0.001 0.000 2.312 101 R HA 0.399 4.738 4.340 -0.001 0.000 0.311 101 R C 0.124 176.476 176.300 0.086 0.000 1.004 101 R CA -0.705 55.411 56.100 0.026 0.000 0.902 101 R CB 1.507 31.819 30.300 0.020 0.000 1.073 101 R HN 0.113 nan 8.270 nan 0.000 0.457 102 I N 2.200 122.861 120.570 0.152 0.000 2.826 102 I HA -0.191 3.979 4.170 -0.001 0.000 0.295 102 I C 0.650 176.905 176.117 0.229 0.000 1.213 102 I CA 0.348 61.771 61.300 0.204 0.000 1.436 102 I CB 0.252 38.442 38.000 0.316 0.000 1.348 102 I HN 0.580 nan 8.210 nan 0.000 0.570 103 C N 8.093 127.454 119.300 0.100 0.000 2.415 103 C HA 0.503 4.963 4.460 -0.001 0.000 0.369 103 C C 0.169 175.158 174.990 -0.002 0.000 1.279 103 C CA -0.332 58.722 59.018 0.060 0.000 1.886 103 C CB -0.457 27.304 27.740 0.035 0.000 2.468 103 C HN 0.536 nan 8.230 nan 0.000 0.553 104 V N 7.550 127.436 119.914 -0.047 0.000 2.409 104 V HA 0.379 4.498 4.120 -0.001 0.000 0.291 104 V C 0.031 176.122 176.094 -0.004 0.000 1.020 104 V CA -0.505 61.729 62.300 -0.110 0.000 0.848 104 V CB 1.392 33.000 31.823 -0.358 0.000 0.990 104 V HN 0.692 nan 8.190 nan 0.000 0.430 105 V N 6.873 126.812 119.914 0.041 0.000 2.407 105 V HA 0.514 4.633 4.120 -0.001 0.000 0.278 105 V C -0.148 176.009 176.094 0.106 0.000 1.037 105 V CA -0.160 62.203 62.300 0.104 0.000 0.900 105 V CB 1.440 33.365 31.823 0.171 0.000 0.983 105 V HN 0.684 nan 8.190 nan 0.000 0.459 106 I N 4.133 124.770 120.570 0.112 0.000 2.498 106 I HA 0.421 4.590 4.170 -0.001 0.000 0.290 106 I C -0.645 175.503 176.117 0.051 0.000 1.032 106 I CA -0.667 60.697 61.300 0.107 0.000 1.073 106 I CB 2.174 40.302 38.000 0.213 0.000 1.251 106 I HN 0.536 nan 8.210 nan 0.000 0.426 107 D N 3.722 124.160 120.400 0.063 0.000 2.225 107 D HA 0.341 4.981 4.640 -0.001 0.000 0.249 107 D C 0.279 176.609 176.300 0.050 0.000 1.052 107 D CA -0.449 53.582 54.000 0.051 0.000 0.909 107 D CB 1.752 42.586 40.800 0.057 0.000 1.186 107 D HN 0.368 nan 8.370 nan 0.000 0.431 108 L N 2.273 123.532 121.223 0.061 0.000 1.958 108 L HA 0.193 4.532 4.340 -0.001 0.000 0.211 108 L C -0.157 176.783 176.870 0.116 0.000 1.139 108 L CA 0.899 55.792 54.840 0.089 0.000 0.815 108 L CB -0.662 41.469 42.059 0.119 0.000 0.910 108 L HN 0.504 nan 8.230 nan 0.000 0.456 109 D N 1.346 121.837 120.400 0.152 0.000 2.648 109 D HA -0.040 4.600 4.640 -0.001 0.000 0.229 109 D C 0.676 177.031 176.300 0.092 0.000 1.119 109 D CA 0.808 54.896 54.000 0.147 0.000 0.850 109 D CB 0.394 41.267 40.800 0.121 0.000 1.169 109 D HN 0.368 nan 8.370 nan 0.000 0.489 110 E N -0.478 119.780 120.200 0.097 0.000 3.680 110 E HA -0.251 4.098 4.350 -0.001 0.000 0.309 110 E C 0.912 177.514 176.600 0.002 0.000 0.793 110 E CA 2.025 58.393 56.400 -0.054 0.000 1.083 110 E CB -1.385 28.126 29.700 -0.315 0.000 1.548 110 E HN 0.611 nan 8.360 nan 0.000 0.456 111 T N -1.524 113.058 114.554 0.048 0.000 3.234 111 T HA 0.260 4.609 4.350 -0.001 0.000 0.235 111 T C 1.811 176.485 174.700 -0.042 0.000 0.971 111 T CA 0.588 62.694 62.100 0.010 0.000 1.292 111 T CB -0.126 68.751 68.868 0.016 0.000 0.994 111 T HN 0.055 nan 8.240 nan 0.000 0.412 112 L N 1.412 122.628 121.223 -0.013 0.000 2.202 112 L HA 0.289 4.628 4.340 -0.001 0.000 0.205 112 L C 1.016 177.875 176.870 -0.018 0.000 1.083 112 L CA 0.277 55.088 54.840 -0.048 0.000 0.790 112 L CB -0.022 42.064 42.059 0.044 0.000 0.942 112 L HN 0.249 nan 8.230 nan 0.000 0.452 113 V N -3.708 116.288 119.914 0.135 0.000 3.156 113 V HA 0.571 4.691 4.120 -0.001 0.000 0.310 113 V C -1.476 174.894 176.094 0.460 0.000 1.234 113 V CA -0.825 61.640 62.300 0.275 0.000 1.065 113 V CB 2.165 34.139 31.823 0.252 0.000 1.088 113 V HN 0.182 nan 8.190 nan 0.000 0.451 114 H N 0.039 119.346 119.070 0.395 0.000 3.096 114 H HA 0.773 5.329 4.556 -0.001 0.000 0.335 114 H C -0.769 174.678 175.328 0.198 0.000 0.990 114 H CA 0.209 56.406 56.048 0.248 0.000 1.393 114 H CB 1.494 31.340 29.762 0.139 0.000 1.742 114 H HN 0.960 nan 8.280 nan 0.000 0.501 115 S N 2.616 118.076 115.700 -0.401 0.000 2.758 115 S HA 0.783 5.253 4.470 -0.001 0.000 0.292 115 S C -0.690 173.551 174.600 -0.600 0.000 1.131 115 S CA -0.547 57.448 58.200 -0.342 0.000 0.997 115 S CB 1.552 64.715 63.200 -0.062 0.000 1.111 115 S HN 0.681 nan 8.310 nan 0.000 0.552 116 S N -1.107 114.382 115.700 -0.352 0.000 2.608 116 S HA 0.407 4.876 4.470 -0.001 0.000 0.285 116 S C -1.108 173.427 174.600 -0.108 0.000 1.108 116 S CA -0.643 57.411 58.200 -0.245 0.000 0.858 116 S CB 0.035 63.175 63.200 -0.100 0.000 1.077 116 S HN 0.548 nan 8.310 nan 0.000 0.450 117 F N 1.699 121.707 119.950 0.096 0.000 2.749 117 F HA 0.375 4.901 4.527 -0.001 0.000 0.300 117 F C 1.405 177.295 175.800 0.149 0.000 1.103 117 F CA -0.142 57.936 58.000 0.129 0.000 1.342 117 F CB 0.436 39.445 39.000 0.015 0.000 1.098 117 F HN 0.314 nan 8.300 nan 0.000 0.586 118 K N 2.669 123.188 120.400 0.198 0.000 2.276 118 K HA 0.216 4.535 4.320 -0.001 0.000 0.285 118 K C -2.579 173.815 176.600 -0.344 0.000 1.062 118 K CA -1.927 54.364 56.287 0.006 0.000 0.918 118 K CB 0.750 33.243 32.500 -0.012 0.000 1.055 118 K HN -0.163 nan 8.250 nan 0.000 0.477 119 P HA -0.113 nan 4.420 nan 0.000 0.257 119 P C -0.591 176.232 177.300 -0.795 0.000 1.162 119 P CA 0.634 62.936 63.100 -1.330 0.000 0.762 119 P CB 0.148 31.545 31.700 -0.506 0.000 0.753 124 D N -1.006 119.287 120.400 -0.179 0.000 2.680 124 D HA 0.338 4.978 4.640 -0.001 0.000 0.295 124 D C -0.223 175.636 176.300 -0.735 0.000 1.097 124 D CA 1.331 55.030 54.000 -0.503 0.000 0.952 124 D CB 0.315 40.688 40.800 -0.712 0.000 1.491 124 D HN 0.413 nan 8.370 nan 0.000 0.486 125 F N 0.100 120.066 119.950 0.026 0.000 2.631 125 F HA 0.606 5.133 4.527 -0.001 0.000 0.328 125 F C -0.308 175.459 175.800 -0.055 0.000 1.067 125 F CA -1.124 56.867 58.000 -0.014 0.000 0.969 125 F CB 2.036 41.017 39.000 -0.031 0.000 1.332 125 F HN -0.388 nan 8.300 nan 0.000 0.490 126 I N 2.436 123.063 120.570 0.096 0.000 2.540 126 I HA 0.313 4.482 4.170 -0.001 0.000 0.280 126 I C -1.347 174.711 176.117 -0.097 0.000 1.083 126 I CA -0.658 60.559 61.300 -0.139 0.000 1.080 126 I CB 1.878 39.742 38.000 -0.226 0.000 1.205 126 I HN 0.449 nan 8.210 nan 0.000 0.459 127 V N 7.460 127.319 119.914 -0.091 0.000 2.483 127 V HA 0.750 4.869 4.120 -0.001 0.000 0.295 127 V C -2.606 173.465 176.094 -0.038 0.000 1.035 127 V CA -2.062 60.202 62.300 -0.060 0.000 0.896 127 V CB 2.080 33.856 31.823 -0.078 0.000 0.986 127 V HN 0.393 nan 8.190 nan 0.000 0.447 128 P HA 0.590 nan 4.420 nan 0.000 0.294 128 P C -1.039 176.284 177.300 0.038 0.000 1.294 128 P CA -0.296 62.814 63.100 0.018 0.000 0.827 128 P CB 1.135 32.834 31.700 -0.002 0.000 0.992 129 I N 1.237 121.859 120.570 0.087 0.000 2.619 129 I HA 0.281 4.451 4.170 -0.001 0.000 0.292 129 I C 0.235 176.389 176.117 0.062 0.000 1.100 129 I CA -0.771 60.590 61.300 0.102 0.000 1.043 129 I CB 2.894 41.017 38.000 0.206 0.000 1.239 129 I HN 0.300 nan 8.210 nan 0.000 0.420 130 E N 7.217 127.430 120.200 0.022 0.000 1.998 130 E HA 0.365 4.715 4.350 -0.001 0.000 0.257 130 E C -0.950 175.648 176.600 -0.004 0.000 1.038 130 E CA -0.450 55.932 56.400 -0.030 0.000 0.869 130 E CB 0.497 30.175 29.700 -0.037 0.000 1.135 130 E HN 0.464 nan 8.360 nan 0.000 0.430 131 I N 4.059 124.632 120.570 0.005 0.000 2.301 131 I HA 0.077 4.247 4.170 -0.001 0.000 0.292 131 I C 0.120 176.252 176.117 0.024 0.000 1.046 131 I CA -0.309 61.037 61.300 0.077 0.000 1.282 131 I CB 0.532 38.677 38.000 0.243 0.000 1.409 131 I HN 0.610 nan 8.210 nan 0.000 0.484 132 E N 5.119 125.329 120.200 0.017 0.000 2.222 132 E HA -0.265 4.084 4.350 -0.001 0.000 0.189 132 E C 1.070 177.656 176.600 -0.023 0.000 1.415 132 E CA 0.695 57.097 56.400 0.003 0.000 0.689 132 E CB -1.037 28.673 29.700 0.016 0.000 1.107 132 E HN 1.149 nan 8.360 nan 0.000 0.350 133 G N -0.100 108.678 108.800 -0.037 0.000 2.336 133 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.233 133 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.233 133 G C 0.418 175.266 174.900 -0.086 0.000 1.053 133 G CA 0.602 45.673 45.100 -0.049 0.000 0.625 133 G HN 1.028 nan 8.290 nan 0.000 0.511 134 T N 0.323 114.792 114.554 -0.142 0.000 2.771 134 T HA 0.604 4.954 4.350 -0.001 0.000 0.281 134 T C 0.379 174.830 174.700 -0.414 0.000 0.982 134 T CA 0.921 62.882 62.100 -0.231 0.000 0.978 134 T CB 1.616 70.352 68.868 -0.220 0.000 0.930 134 T HN 1.351 nan 8.240 nan 0.000 0.447 135 T N 2.916 117.295 114.554 -0.293 0.000 2.913 135 T HA 0.361 4.710 4.350 -0.001 0.000 0.297 135 T C -0.431 174.049 174.700 -0.367 0.000 1.029 135 T CA -0.360 61.590 62.100 -0.251 0.000 1.104 135 T CB 0.186 68.998 68.868 -0.093 0.000 0.964 135 T HN 0.780 nan 8.240 nan 0.000 0.532 136 H N 1.686 120.782 119.070 0.044 0.000 2.834 136 H HA 0.464 5.019 4.556 -0.001 0.000 0.369 136 H C -0.338 175.063 175.328 0.121 0.000 1.174 136 H CA -0.814 55.280 56.048 0.077 0.000 1.165 136 H CB 1.757 31.552 29.762 0.055 0.000 1.820 136 H HN 0.641 nan 8.280 nan 0.000 0.558 137 Q N 1.219 121.194 119.800 0.292 0.000 2.309 137 Q HA 0.433 4.772 4.340 -0.001 0.000 0.264 137 Q C -0.702 175.366 176.000 0.112 0.000 1.008 137 Q CA -0.944 54.925 55.803 0.110 0.000 0.853 137 Q CB 3.200 31.932 28.738 -0.010 0.000 1.314 137 Q HN 0.272 nan 8.270 nan 0.000 0.448 138 V N 2.764 122.643 119.914 -0.058 0.000 2.384 138 V HA 0.288 4.408 4.120 -0.001 0.000 0.287 138 V C -1.056 174.906 176.094 -0.220 0.000 1.020 138 V CA -0.807 61.462 62.300 -0.052 0.000 0.850 138 V CB 0.614 32.459 31.823 0.036 0.000 0.987 138 V HN 0.601 nan 8.190 nan 0.000 0.436 139 Y N 3.674 123.987 120.300 0.023 0.000 2.535 139 Y HA 0.480 5.029 4.550 -0.001 0.000 0.349 139 Y C 0.283 176.188 175.900 0.008 0.000 0.992 139 Y CA -0.542 57.574 58.100 0.028 0.000 1.248 139 Y CB 1.118 39.590 38.460 0.019 0.000 1.124 139 Y HN 0.413 nan 8.280 nan 0.000 0.520 140 V N 5.615 125.612 119.914 0.137 0.000 2.472 140 V HA 0.387 4.506 4.120 -0.001 0.000 0.290 140 V C -0.085 176.083 176.094 0.122 0.000 1.037 140 V CA -0.974 61.428 62.300 0.169 0.000 0.908 140 V CB 1.565 33.589 31.823 0.334 0.000 0.985 140 V HN 0.536 nan 8.190 nan 0.000 0.454 141 L N 4.587 125.927 121.223 0.196 0.000 2.325 141 L HA 0.517 4.856 4.340 -0.001 0.000 0.281 141 L C 0.060 177.103 176.870 0.289 0.000 1.004 141 L CA -0.695 54.285 54.840 0.233 0.000 0.823 141 L CB 1.608 43.900 42.059 0.389 0.000 1.236 141 L HN 0.559 nan 8.230 nan 0.000 0.415 142 K N 2.845 123.272 120.400 0.044 0.000 2.401 142 K HA 0.183 4.503 4.320 -0.001 0.000 0.278 142 K C 0.081 176.411 176.600 -0.450 0.000 1.018 142 K CA -0.274 55.967 56.287 -0.077 0.000 0.981 142 K CB 0.832 33.285 32.500 -0.079 0.000 0.933 142 K HN 0.430 nan 8.250 nan 0.000 0.477 143 R N 3.656 123.634 120.500 -0.871 0.000 2.590 143 R HA 0.067 4.406 4.340 -0.001 0.000 0.274 143 R C -2.258 173.565 176.300 -0.795 0.000 1.061 143 R CA -1.331 53.775 56.100 -1.657 0.000 1.081 143 R CB 0.294 29.771 30.300 -1.372 0.000 0.984 143 R HN 0.287 nan 8.270 nan 0.000 0.448 144 P HA -0.133 nan 4.420 nan 0.000 0.263 144 P C -1.000 176.121 177.300 -0.297 0.000 1.168 144 P CA 0.860 63.679 63.100 -0.468 0.000 0.759 144 P CB 0.034 31.512 31.700 -0.370 0.000 0.782 145 Y N -1.005 119.231 120.300 -0.107 0.000 4.668 145 Y HA -0.257 4.292 4.550 -0.001 0.000 0.234 145 Y C 1.609 177.503 175.900 -0.011 0.000 1.056 145 Y CA 0.187 58.263 58.100 -0.041 0.000 2.025 145 Y CB -2.323 36.130 38.460 -0.013 0.000 1.613 145 Y HN 0.188 nan 8.280 nan 0.000 0.653 146 V N 0.314 120.246 119.914 0.029 0.000 2.358 146 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 146 V C 1.979 178.154 176.094 0.135 0.000 1.047 146 V CA 2.705 65.035 62.300 0.050 0.000 1.035 146 V CB -0.080 31.711 31.823 -0.052 0.000 0.658 146 V HN 0.442 nan 8.190 nan 0.000 0.452 147 D N 0.055 120.508 120.400 0.088 0.000 2.117 147 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 147 D C 2.118 178.462 176.300 0.075 0.000 0.987 147 D CA 1.585 55.629 54.000 0.072 0.000 0.829 147 D CB -0.222 40.610 40.800 0.053 0.000 0.961 147 D HN 0.687 nan 8.370 nan 0.000 0.460 148 E N 0.084 120.352 120.200 0.113 0.000 2.418 148 E HA -0.141 4.209 4.350 -0.001 0.000 0.197 148 E C 1.958 178.610 176.600 0.086 0.000 1.026 148 E CA 0.215 56.672 56.400 0.094 0.000 0.862 148 E CB -0.672 29.107 29.700 0.131 0.000 0.799 148 E HN 0.363 nan 8.360 nan 0.000 0.518 149 F N 1.641 121.588 119.950 -0.006 0.000 2.179 149 F HA 0.104 4.631 4.527 -0.001 0.000 0.292 149 F C 2.001 177.754 175.800 -0.079 0.000 1.089 149 F CA 0.769 58.749 58.000 -0.034 0.000 1.295 149 F CB -0.041 38.941 39.000 -0.031 0.000 1.041 149 F HN -0.142 nan 8.300 nan 0.000 0.487 150 L N 0.233 121.435 121.223 -0.035 0.000 2.376 150 L HA -0.053 4.286 4.340 -0.001 0.000 0.219 150 L C 2.589 179.325 176.870 -0.223 0.000 1.133 150 L CA 0.510 55.233 54.840 -0.195 0.000 0.816 150 L CB -0.695 41.275 42.059 -0.147 0.000 0.933 150 L HN 0.132 nan 8.230 nan 0.000 0.449 151 R N 0.791 121.202 120.500 -0.149 0.000 2.055 151 R HA -0.126 4.213 4.340 -0.001 0.000 0.226 151 R C 2.371 178.583 176.300 -0.147 0.000 1.135 151 R CA 1.112 57.138 56.100 -0.124 0.000 0.959 151 R CB -0.134 30.124 30.300 -0.071 0.000 0.854 151 R HN 0.111 nan 8.270 nan 0.000 0.431 152 R N 1.097 121.500 120.500 -0.162 0.000 2.103 152 R HA -0.070 4.269 4.340 -0.001 0.000 0.234 152 R C 2.331 178.509 176.300 -0.203 0.000 1.132 152 R CA 2.117 58.113 56.100 -0.173 0.000 0.925 152 R CB -0.915 29.281 30.300 -0.173 0.000 0.842 152 R HN 0.223 nan 8.270 nan 0.000 0.430 153 M N -0.476 118.941 119.600 -0.305 0.000 2.108 153 M HA -0.109 4.370 4.480 -0.001 0.000 0.257 153 M C 2.224 178.480 176.300 -0.073 0.000 1.071 153 M CA 2.060 57.248 55.300 -0.188 0.000 1.093 153 M CB -1.683 30.619 32.600 -0.497 0.000 1.345 153 M HN 0.439 nan 8.290 nan 0.000 0.403 154 G N -0.122 108.576 108.800 -0.171 0.000 2.479 154 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.220 154 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.220 154 G C 1.471 176.298 174.900 -0.121 0.000 1.115 154 G CA 0.939 45.951 45.100 -0.146 0.000 0.757 154 G HN 0.584 nan 8.290 nan 0.000 0.560 155 E N -0.222 119.893 120.200 -0.141 0.000 2.102 155 E HA 0.128 4.478 4.350 -0.001 0.000 0.190 155 E C 2.294 178.762 176.600 -0.220 0.000 0.971 155 E CA 0.108 56.419 56.400 -0.149 0.000 0.821 155 E CB -0.100 29.517 29.700 -0.138 0.000 0.777 155 E HN 0.364 nan 8.360 nan 0.000 0.460 156 L N 0.028 121.051 121.223 -0.334 0.000 2.551 156 L HA 0.104 4.444 4.340 -0.001 0.000 0.228 156 L C -0.065 176.264 176.870 -0.903 0.000 1.153 156 L CA 0.448 54.874 54.840 -0.690 0.000 0.851 156 L CB -0.055 41.419 42.059 -0.974 0.000 0.959 156 L HN 0.000 nan 8.230 nan 0.000 0.451 157 F N -1.980 117.917 119.950 -0.089 0.000 2.686 157 F HA 0.247 4.774 4.527 -0.001 0.000 0.311 157 F C 0.059 175.820 175.800 -0.064 0.000 1.128 157 F CA -1.093 56.867 58.000 -0.067 0.000 0.946 157 F CB 1.324 40.281 39.000 -0.071 0.000 1.336 157 F HN -0.313 nan 8.300 nan 0.000 0.457 158 E N 1.569 121.885 120.200 0.195 0.000 1.941 158 E HA 0.298 4.647 4.350 -0.001 0.000 0.275 158 E C -1.249 175.412 176.600 0.103 0.000 1.113 158 E CA -0.304 56.156 56.400 0.100 0.000 0.878 158 E CB 0.383 30.124 29.700 0.069 0.000 1.070 158 E HN 0.599 nan 8.360 nan 0.000 0.399 159 C N 4.806 124.155 119.300 0.082 0.000 2.566 159 C HA 0.291 4.750 4.460 -0.001 0.000 0.393 159 C C 0.306 175.450 174.990 0.257 0.000 1.309 159 C CA -0.733 58.352 59.018 0.112 0.000 1.801 159 C CB -0.349 27.373 27.740 -0.030 0.000 2.493 159 C HN 0.473 nan 8.230 nan 0.000 0.575 160 V N 4.932 124.980 119.914 0.224 0.000 2.769 160 V HA 0.511 4.630 4.120 -0.001 0.000 0.312 160 V C -0.197 175.896 176.094 -0.002 0.000 1.058 160 V CA -0.698 61.679 62.300 0.128 0.000 0.952 160 V CB 1.832 33.652 31.823 -0.005 0.000 1.019 160 V HN 0.671 nan 8.190 nan 0.000 0.445 161 L N 3.699 124.705 121.223 -0.362 0.000 2.287 161 L HA 0.584 4.924 4.340 -0.001 0.000 0.287 161 L C -1.160 175.516 176.870 -0.324 0.000 1.022 161 L CA 0.167 54.640 54.840 -0.611 0.000 0.814 161 L CB 0.811 42.198 42.059 -1.120 0.000 1.217 161 L HN 0.606 nan 8.230 nan 0.000 0.420 162 F N 4.320 124.116 119.950 -0.256 0.000 2.496 162 F HA 0.519 5.046 4.527 -0.001 0.000 0.341 162 F C -0.363 175.376 175.800 -0.101 0.000 1.134 162 F CA -0.504 57.393 58.000 -0.173 0.000 0.968 162 F CB 1.648 40.596 39.000 -0.087 0.000 1.205 162 F HN 0.500 nan 8.300 nan 0.000 0.436 163 T N 3.361 118.114 114.554 0.332 0.000 2.912 163 T HA 0.535 4.885 4.350 -0.001 0.000 0.299 163 T C 0.318 175.132 174.700 0.191 0.000 1.052 163 T CA 0.006 62.227 62.100 0.203 0.000 0.996 163 T CB 1.797 70.780 68.868 0.192 0.000 1.070 163 T HN 0.668 nan 8.240 nan 0.000 0.465 164 A N 2.733 125.598 122.820 0.076 0.000 2.238 164 A HA 0.342 4.662 4.320 -0.001 0.000 0.208 164 A C 1.250 178.797 177.584 -0.063 0.000 1.177 164 A CA 0.463 52.478 52.037 -0.035 0.000 0.804 164 A CB -0.502 18.481 19.000 -0.029 0.000 0.823 164 A HN 0.955 nan 8.150 nan 0.000 0.482 165 S N -0.628 115.110 115.700 0.062 0.000 2.632 165 S HA 0.628 5.098 4.470 -0.001 0.000 0.271 165 S C -0.100 174.565 174.600 0.108 0.000 1.260 165 S CA -0.700 57.536 58.200 0.060 0.000 1.010 165 S CB 0.612 63.885 63.200 0.120 0.000 0.965 165 S HN 0.241 nan 8.310 nan 0.000 0.534 166 L N 2.171 123.418 121.223 0.039 0.000 2.439 166 L HA 0.311 4.650 4.340 -0.001 0.000 0.269 166 L C 1.833 178.579 176.870 -0.207 0.000 1.179 166 L CA -0.106 54.715 54.840 -0.032 0.000 0.828 166 L CB 0.346 42.390 42.059 -0.025 0.000 1.106 166 L HN 1.041 nan 8.230 nan 0.000 0.467 167 A N 3.522 126.023 122.820 -0.532 0.000 1.903 167 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 167 A C 2.108 179.326 177.584 -0.610 0.000 1.191 167 A CA 2.258 53.582 52.037 -1.188 0.000 0.638 167 A CB -0.623 17.878 19.000 -0.832 0.000 0.823 167 A HN 0.928 nan 8.150 nan 0.000 0.451 168 K N -1.951 118.278 120.400 -0.284 0.000 2.280 168 K HA -0.185 4.135 4.320 -0.001 0.000 0.202 168 K C 1.830 178.392 176.600 -0.064 0.000 1.047 168 K CA 1.789 57.994 56.287 -0.137 0.000 0.942 168 K CB -0.394 32.073 32.500 -0.055 0.000 0.739 168 K HN 0.620 nan 8.250 nan 0.000 0.457 169 Y N 0.306 120.509 120.300 -0.163 0.000 2.479 169 Y HA 0.320 4.869 4.550 -0.001 0.000 0.283 169 Y C 2.108 177.942 175.900 -0.109 0.000 1.109 169 Y CA 0.513 58.554 58.100 -0.097 0.000 1.239 169 Y CB 0.247 38.675 38.460 -0.053 0.000 1.108 169 Y HN 0.096 nan 8.280 nan 0.000 0.548 170 A N -0.365 122.308 122.820 -0.246 0.000 1.997 170 A HA 0.042 4.361 4.320 -0.001 0.000 0.212 170 A C 1.730 179.227 177.584 -0.144 0.000 1.178 170 A CA 0.929 52.839 52.037 -0.212 0.000 0.698 170 A CB -0.439 18.688 19.000 0.212 0.000 0.842 170 A HN 0.418 nan 8.150 nan 0.000 0.458 171 D N 0.490 120.773 120.400 -0.196 0.000 2.088 171 D HA -0.112 4.527 4.640 -0.001 0.000 0.191 171 D C -0.409 175.812 176.300 -0.131 0.000 0.992 171 D CA 1.756 55.710 54.000 -0.077 0.000 0.831 171 D CB -1.469 39.264 40.800 -0.112 0.000 0.973 171 D HN 0.185 nan 8.370 nan 0.000 0.447 172 P HA -0.159 nan 4.420 nan 0.000 0.212 172 P C 1.833 178.978 177.300 -0.260 0.000 1.174 172 P CA 1.050 64.032 63.100 -0.197 0.000 0.934 172 P CB -0.116 31.461 31.700 -0.206 0.000 0.791 173 V N -1.032 118.668 119.914 -0.358 0.000 2.568 173 V HA -0.240 3.880 4.120 -0.001 0.000 0.253 173 V C 2.223 178.131 176.094 -0.310 0.000 1.072 173 V CA 2.506 64.569 62.300 -0.395 0.000 1.084 173 V CB -1.670 29.852 31.823 -0.502 0.000 0.676 173 V HN 0.265 nan 8.190 nan 0.000 0.469 174 T N -1.111 113.326 114.554 -0.195 0.000 2.894 174 T HA -0.100 4.250 4.350 -0.001 0.000 0.258 174 T C 1.645 176.301 174.700 -0.072 0.000 1.043 174 T CA 1.020 63.069 62.100 -0.084 0.000 1.141 174 T CB -0.296 68.558 68.868 -0.023 0.000 0.873 174 T HN 0.446 nan 8.240 nan 0.000 0.449 175 D N 1.773 122.118 120.400 -0.091 0.000 2.149 175 D HA -0.103 4.537 4.640 -0.001 0.000 0.194 175 D C 1.921 178.133 176.300 -0.146 0.000 1.001 175 D CA 1.113 55.060 54.000 -0.088 0.000 0.849 175 D CB -0.232 40.517 40.800 -0.085 0.000 0.939 175 D HN 0.384 nan 8.370 nan 0.000 0.449 176 L N -0.394 120.655 121.223 -0.289 0.000 2.307 176 L HA 0.047 4.387 4.340 -0.001 0.000 0.211 176 L C 2.312 178.922 176.870 -0.433 0.000 1.099 176 L CA 0.133 54.721 54.840 -0.421 0.000 0.816 176 L CB -0.145 41.460 42.059 -0.756 0.000 0.952 176 L HN -0.016 nan 8.230 nan 0.000 0.455 177 L N -0.223 120.783 121.223 -0.363 0.000 2.202 177 L HA 0.103 4.443 4.340 -0.001 0.000 0.205 177 L C 0.819 177.695 176.870 0.010 0.000 1.083 177 L CA 1.085 55.847 54.840 -0.129 0.000 0.790 177 L CB 0.037 42.070 42.059 -0.043 0.000 0.942 177 L HN 0.072 nan 8.230 nan 0.000 0.452 178 D N -0.086 120.331 120.400 0.028 0.000 2.558 178 D HA 0.038 4.677 4.640 -0.001 0.000 0.221 178 D C 1.509 177.807 176.300 -0.003 0.000 1.143 178 D CA -0.017 54.017 54.000 0.056 0.000 1.010 178 D CB 0.336 41.251 40.800 0.191 0.000 1.068 178 D HN 0.389 nan 8.370 nan 0.000 0.511 179 R N 0.908 121.401 120.500 -0.012 0.000 2.066 179 R HA -0.018 4.321 4.340 -0.001 0.000 0.224 179 R C 1.593 177.881 176.300 -0.020 0.000 1.122 179 R CA 0.899 56.993 56.100 -0.009 0.000 0.974 179 R CB -1.027 29.282 30.300 0.015 0.000 0.871 179 R HN 0.396 nan 8.270 nan 0.000 0.435 180 C N 1.159 120.438 119.300 -0.035 0.000 2.305 180 C HA 0.562 5.021 4.460 -0.001 0.000 0.361 180 C C 1.249 176.198 174.990 -0.068 0.000 1.312 180 C CA -0.821 58.169 59.018 -0.047 0.000 1.705 180 C CB -1.199 26.510 27.740 -0.052 0.000 1.882 180 C HN 0.757 nan 8.230 nan 0.000 0.587 181 G N 1.140 109.905 108.800 -0.059 0.000 2.341 181 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.292 181 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.292 181 G C 0.540 175.382 174.900 -0.098 0.000 1.021 181 G CA 0.547 45.615 45.100 -0.053 0.000 0.905 181 G HN 0.766 nan 8.290 nan 0.000 0.508 182 V N -1.114 118.674 119.914 -0.210 0.000 2.720 182 V HA 0.030 4.150 4.120 -0.001 0.000 0.256 182 V C 1.525 177.412 176.094 -0.344 0.000 1.082 182 V CA 1.280 63.382 62.300 -0.331 0.000 1.101 182 V CB -0.419 31.106 31.823 -0.496 0.000 0.693 182 V HN 0.444 nan 8.190 nan 0.000 0.479 183 F N 1.146 121.079 119.950 -0.029 0.000 2.404 183 F HA 0.287 4.814 4.527 -0.001 0.000 0.359 183 F C 1.566 177.340 175.800 -0.043 0.000 1.134 183 F CA -0.675 57.303 58.000 -0.037 0.000 1.160 183 F CB 0.627 39.602 39.000 -0.042 0.000 1.186 183 F HN -0.059 nan 8.300 nan 0.000 0.526 184 R N 2.397 122.980 120.500 0.139 0.000 2.096 184 R HA 0.017 4.356 4.340 -0.001 0.000 0.235 184 R C 0.498 176.819 176.300 0.036 0.000 1.127 184 R CA 0.666 56.803 56.100 0.062 0.000 0.968 184 R CB -0.588 29.733 30.300 0.035 0.000 0.861 184 R HN 0.547 nan 8.270 nan 0.000 0.440 185 A N 0.795 123.631 122.820 0.027 0.000 2.572 185 A HA 0.730 5.049 4.320 -0.001 0.000 0.295 185 A C -1.105 176.365 177.584 -0.190 0.000 1.072 185 A CA -0.806 51.182 52.037 -0.080 0.000 0.691 185 A CB 1.618 20.546 19.000 -0.120 0.000 1.291 185 A HN 0.124 nan 8.150 nan 0.000 0.404 186 R N 0.577 120.890 120.500 -0.313 0.000 2.476 186 R HA 0.635 4.975 4.340 -0.001 0.000 0.305 186 R C -1.553 174.212 176.300 -0.892 0.000 0.965 186 R CA -0.311 55.444 56.100 -0.576 0.000 0.867 186 R CB 1.663 31.668 30.300 -0.492 0.000 1.176 186 R HN 0.581 nan 8.270 nan 0.000 0.447 187 L N 3.333 123.995 121.223 -0.935 0.000 2.342 187 L HA 0.625 4.964 4.340 -0.001 0.000 0.271 187 L C -0.609 175.828 176.870 -0.721 0.000 1.008 187 L CA -0.571 53.720 54.840 -0.914 0.000 0.818 187 L CB 1.145 42.596 42.059 -1.014 0.000 1.296 187 L HN 0.443 nan 8.230 nan 0.000 0.427 188 F N -0.264 119.679 119.950 -0.013 0.000 2.671 188 F HA 0.471 4.998 4.527 -0.001 0.000 0.373 188 F C 1.487 177.336 175.800 0.081 0.000 1.122 188 F CA -0.911 57.116 58.000 0.044 0.000 1.082 188 F CB 1.073 40.074 39.000 0.002 0.000 1.399 188 F HN 0.399 nan 8.300 nan 0.000 0.509 189 R N 0.496 121.131 120.500 0.226 0.000 2.153 189 R HA -0.250 4.089 4.340 -0.001 0.000 0.252 189 R C 1.445 177.783 176.300 0.063 0.000 1.158 189 R CA 2.627 58.721 56.100 -0.010 0.000 0.975 189 R CB -0.264 29.936 30.300 -0.167 0.000 0.871 189 R HN 0.771 nan 8.270 nan 0.000 0.450 190 E N -0.815 119.466 120.200 0.135 0.000 2.274 190 E HA -0.049 4.300 4.350 -0.001 0.000 0.194 190 E C 1.678 178.382 176.600 0.172 0.000 0.996 190 E CA 1.245 57.729 56.400 0.141 0.000 0.840 190 E CB 0.061 29.834 29.700 0.121 0.000 0.772 190 E HN 0.143 nan 8.360 nan 0.000 0.491 191 S N 0.034 115.849 115.700 0.192 0.000 2.496 191 S HA 0.039 4.509 4.470 -0.001 0.000 0.224 191 S C 0.745 175.584 174.600 0.399 0.000 0.996 191 S CA -0.168 58.162 58.200 0.216 0.000 0.927 191 S CB -0.103 63.118 63.200 0.036 0.000 0.774 191 S HN 0.308 nan 8.310 nan 0.000 0.524 192 C N 2.640 122.182 119.300 0.404 0.000 2.657 192 C HA 0.455 4.915 4.460 -0.001 0.000 0.404 192 C C 0.965 176.171 174.990 0.360 0.000 1.291 192 C CA -1.278 57.943 59.018 0.338 0.000 2.218 192 C CB -0.038 27.865 27.740 0.272 0.000 2.687 192 C HN 0.428 nan 8.230 nan 0.000 0.634 193 V N 1.057 121.157 119.914 0.311 0.000 2.743 193 V HA 0.571 4.690 4.120 -0.001 0.000 0.301 193 V C -0.604 175.685 176.094 0.325 0.000 1.057 193 V CA -0.570 61.931 62.300 0.335 0.000 1.006 193 V CB 1.273 33.310 31.823 0.357 0.000 1.024 193 V HN 0.700 nan 8.190 nan 0.000 0.473 194 F N 4.791 124.821 119.950 0.133 0.000 2.334 194 F HA 0.437 4.963 4.527 -0.001 0.000 0.367 194 F C 0.121 175.931 175.800 0.017 0.000 1.115 194 F CA -0.383 57.575 58.000 -0.071 0.000 1.116 194 F CB 0.298 39.238 39.000 -0.100 0.000 1.230 194 F HN 0.865 nan 8.300 nan 0.000 0.484 195 H N 7.001 125.741 119.070 -0.550 0.000 2.680 195 H HA 0.149 4.704 4.556 -0.001 0.000 0.260 195 H C 0.022 174.986 175.328 -0.607 0.000 1.328 195 H CA -0.078 55.743 56.048 -0.378 0.000 1.269 195 H CB 0.328 29.938 29.762 -0.253 0.000 1.446 195 H HN 0.934 nan 8.280 nan 0.000 0.527 196 Q N 3.217 122.621 119.800 -0.659 0.000 2.431 196 Q HA -0.249 4.090 4.340 -0.001 0.000 0.344 196 Q C 0.811 176.493 176.000 -0.530 0.000 1.384 196 Q CA 1.078 56.606 55.803 -0.458 0.000 0.984 196 Q CB -1.343 27.216 28.738 -0.298 0.000 1.204 196 Q HN 1.203 nan 8.270 nan 0.000 0.392 197 G N -1.511 106.657 108.800 -1.054 0.000 2.176 197 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.253 197 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.253 197 G C 0.241 174.822 174.900 -0.532 0.000 0.979 197 G CA -0.039 44.723 45.100 -0.563 0.000 0.641 197 G HN 0.616 nan 8.290 nan 0.000 0.530 198 C N 0.090 118.997 119.300 -0.656 0.000 2.397 198 C HA 0.741 5.200 4.460 -0.001 0.000 0.343 198 C C 0.092 174.737 174.990 -0.575 0.000 1.188 198 C CA -0.842 57.909 59.018 -0.445 0.000 1.992 198 C CB 0.503 28.073 27.740 -0.284 0.000 2.358 198 C HN 0.335 nan 8.230 nan 0.000 0.518 199 Y N 1.628 121.853 120.300 -0.124 0.000 2.335 199 Y HA 0.523 5.073 4.550 -0.001 0.000 0.339 199 Y C 0.331 176.125 175.900 -0.176 0.000 0.987 199 Y CA -0.295 57.764 58.100 -0.068 0.000 1.140 199 Y CB 1.054 39.524 38.460 0.017 0.000 1.173 199 Y HN 0.326 nan 8.280 nan 0.000 0.486 200 V N 4.310 124.174 119.914 -0.084 0.000 2.581 200 V HA 0.336 4.456 4.120 -0.001 0.000 0.303 200 V C -0.587 175.354 176.094 -0.254 0.000 1.041 200 V CA -1.482 60.628 62.300 -0.317 0.000 0.907 200 V CB 1.884 33.288 31.823 -0.698 0.000 0.994 200 V HN 0.598 nan 8.190 nan 0.000 0.442 201 K N 2.789 122.965 120.400 -0.374 0.000 2.263 201 K HA 0.261 4.580 4.320 -0.001 0.000 0.282 201 K C -0.517 176.020 176.600 -0.106 0.000 1.089 201 K CA -0.313 55.640 56.287 -0.557 0.000 0.907 201 K CB 0.404 32.264 32.500 -1.067 0.000 1.148 201 K HN 0.561 nan 8.250 nan 0.000 0.470 202 D N 4.333 124.825 120.400 0.153 0.000 2.393 202 D HA 0.041 4.680 4.640 -0.001 0.000 0.232 202 D C 0.788 177.309 176.300 0.368 0.000 1.192 202 D CA -0.162 54.108 54.000 0.450 0.000 0.882 202 D CB 0.648 41.768 40.800 0.533 0.000 1.038 202 D HN 0.454 nan 8.370 nan 0.000 0.499 203 L N 2.624 123.964 121.223 0.195 0.000 2.353 203 L HA -0.141 4.199 4.340 -0.001 0.000 0.220 203 L C 2.143 178.986 176.870 -0.045 0.000 1.133 203 L CA 0.858 55.655 54.840 -0.073 0.000 0.798 203 L CB -0.453 41.355 42.059 -0.419 0.000 0.922 203 L HN 0.373 nan 8.230 nan 0.000 0.445 204 S N -0.753 115.006 115.700 0.098 0.000 2.562 204 S HA -0.049 4.420 4.470 -0.001 0.000 0.221 204 S C 1.804 176.481 174.600 0.129 0.000 0.975 204 S CA 0.093 58.371 58.200 0.131 0.000 0.918 204 S CB -0.056 63.291 63.200 0.246 0.000 0.772 204 S HN 0.409 nan 8.310 nan 0.000 0.531 205 R N -0.425 120.172 120.500 0.161 0.000 2.334 205 R HA 0.362 4.701 4.340 -0.001 0.000 0.216 205 R C 1.107 177.462 176.300 0.091 0.000 0.905 205 R CA -0.141 56.042 56.100 0.138 0.000 1.064 205 R CB -0.115 30.298 30.300 0.188 0.000 1.046 205 R HN 0.253 nan 8.270 nan 0.000 0.508 206 L N -0.263 121.008 121.223 0.081 0.000 2.027 206 L HA 0.057 4.396 4.340 -0.001 0.000 0.206 206 L C 1.326 178.204 176.870 0.013 0.000 1.074 206 L CA 2.247 57.106 54.840 0.032 0.000 0.745 206 L CB -0.660 41.420 42.059 0.035 0.000 0.898 206 L HN 0.448 nan 8.230 nan 0.000 0.433 207 G N -0.535 108.279 108.800 0.023 0.000 2.226 207 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.176 207 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.176 207 G C -0.027 174.882 174.900 0.015 0.000 1.042 207 G CA -0.481 44.630 45.100 0.018 0.000 0.732 207 G HN 0.160 nan 8.290 nan 0.000 0.494 208 R N 0.181 120.691 120.500 0.016 0.000 2.621 208 R HA 0.391 4.730 4.340 -0.001 0.000 0.284 208 R C -0.957 175.352 176.300 0.014 0.000 0.998 208 R CA -1.038 55.070 56.100 0.013 0.000 0.895 208 R CB 1.465 31.770 30.300 0.009 0.000 1.195 208 R HN 0.272 nan 8.270 nan 0.000 0.450 209 D N 2.714 123.123 120.400 0.015 0.000 2.520 209 D HA -0.057 4.583 4.640 -0.001 0.000 0.243 209 D C 1.043 177.348 176.300 0.008 0.000 1.160 209 D CA 0.264 54.276 54.000 0.020 0.000 0.877 209 D CB 0.807 41.617 40.800 0.018 0.000 1.150 209 D HN 0.483 nan 8.370 nan 0.000 0.494 210 L N 3.475 124.716 121.223 0.030 0.000 2.456 210 L HA -0.087 4.252 4.340 -0.001 0.000 0.224 210 L C 2.122 178.967 176.870 -0.042 0.000 1.148 210 L CA 0.620 55.476 54.840 0.027 0.000 0.825 210 L CB -0.146 41.981 42.059 0.114 0.000 0.937 210 L HN 0.329 nan 8.230 nan 0.000 0.450 211 R N -0.204 120.272 120.500 -0.039 0.000 2.299 211 R HA 0.023 4.363 4.340 -0.001 0.000 0.197 211 R C 0.469 176.654 176.300 -0.192 0.000 0.971 211 R CA 0.556 56.553 56.100 -0.171 0.000 1.030 211 R CB 0.256 30.551 30.300 -0.008 0.000 0.932 211 R HN 0.011 nan 8.270 nan 0.000 0.477 212 K N 0.317 120.653 120.400 -0.107 0.000 3.239 212 K HA 0.252 4.571 4.320 -0.001 0.000 0.204 212 K C -0.958 175.621 176.600 -0.035 0.000 1.126 212 K CA 0.039 56.294 56.287 -0.054 0.000 0.948 212 K CB 1.664 34.158 32.500 -0.010 0.000 0.818 212 K HN -0.095 nan 8.250 nan 0.000 0.480 213 T N 0.660 115.166 114.554 -0.080 0.000 2.956 213 T HA 0.587 4.937 4.350 -0.001 0.000 0.312 213 T C -0.792 173.861 174.700 -0.078 0.000 1.151 213 T CA -0.501 61.566 62.100 -0.055 0.000 1.024 213 T CB 1.956 70.797 68.868 -0.045 0.000 1.140 213 T HN 0.059 nan 8.240 nan 0.000 0.473 214 L N 2.362 123.555 121.223 -0.050 0.000 2.393 214 L HA 0.710 5.050 4.340 -0.001 0.000 0.260 214 L C -1.157 175.704 176.870 -0.015 0.000 1.002 214 L CA -1.072 53.740 54.840 -0.046 0.000 0.818 214 L CB 2.579 44.622 42.059 -0.025 0.000 1.369 214 L HN 0.605 nan 8.230 nan 0.000 0.412 215 I N 2.653 123.200 120.570 -0.039 0.000 2.436 215 I HA 0.459 4.628 4.170 -0.001 0.000 0.289 215 I C -1.518 174.587 176.117 -0.021 0.000 1.010 215 I CA -0.724 60.559 61.300 -0.028 0.000 1.098 215 I CB 1.780 39.749 38.000 -0.053 0.000 1.266 215 I HN 0.479 nan 8.210 nan 0.000 0.434 216 L N 8.436 129.703 121.223 0.074 0.000 2.298 216 L HA 0.668 5.008 4.340 -0.001 0.000 0.284 216 L C -1.374 175.551 176.870 0.092 0.000 1.013 216 L CA 0.385 55.298 54.840 0.122 0.000 0.824 216 L CB 0.966 43.158 42.059 0.222 0.000 1.221 216 L HN 0.610 nan 8.230 nan 0.000 0.418 217 D N 2.490 122.952 120.400 0.104 0.000 2.717 217 D HA 0.185 4.824 4.640 -0.001 0.000 0.223 217 D C 0.094 176.491 176.300 0.161 0.000 1.240 217 D CA -0.226 53.861 54.000 0.145 0.000 0.801 217 D CB 1.685 42.624 40.800 0.231 0.000 1.556 217 D HN 0.667 nan 8.370 nan 0.000 0.462 218 N N 0.158 118.917 118.700 0.100 0.000 2.416 218 N HA -0.061 4.679 4.740 -0.001 0.000 0.177 218 N C -0.186 175.363 175.510 0.064 0.000 1.036 218 N CA 0.032 53.127 53.050 0.075 0.000 0.901 218 N CB 0.190 38.687 38.487 0.017 0.000 0.976 218 N HN 0.033 nan 8.380 nan 0.000 0.444 219 S N 2.540 118.262 115.700 0.038 0.000 2.423 219 S HA 0.301 4.771 4.470 -0.001 0.000 0.317 219 S C -1.827 172.616 174.600 -0.262 0.000 1.065 219 S CA -1.125 57.037 58.200 -0.064 0.000 1.111 219 S CB 1.940 65.100 63.200 -0.066 0.000 0.968 219 S HN 0.066 nan 8.310 nan 0.000 0.474 220 P HA -0.165 nan 4.420 nan 0.000 0.216 220 P C 1.457 178.224 177.300 -0.888 0.000 1.150 220 P CA 1.099 63.603 63.100 -0.993 0.000 0.843 220 P CB 0.062 31.510 31.700 -0.420 0.000 0.787 221 A N -0.536 122.003 122.820 -0.470 0.000 2.032 221 A HA -0.219 4.101 4.320 -0.001 0.000 0.221 221 A C 2.365 179.696 177.584 -0.421 0.000 1.165 221 A CA 2.133 53.941 52.037 -0.382 0.000 0.645 221 A CB -1.612 17.243 19.000 -0.241 0.000 0.807 221 A HN 0.165 nan 8.150 nan 0.000 0.453 222 S N -1.394 114.069 115.700 -0.395 0.000 2.419 222 S HA -0.097 4.372 4.470 -0.001 0.000 0.233 222 S C 0.752 175.207 174.600 -0.241 0.000 1.016 222 S CA 1.330 59.368 58.200 -0.269 0.000 0.974 222 S CB -0.377 62.754 63.200 -0.115 0.000 0.786 222 S HN 0.921 nan 8.310 nan 0.000 0.492 223 Y N -1.679 118.507 120.300 -0.190 0.000 2.578 223 Y HA 0.592 5.141 4.550 -0.001 0.000 0.317 223 Y C 0.646 176.439 175.900 -0.179 0.000 0.940 223 Y CA -0.957 57.056 58.100 -0.146 0.000 1.174 223 Y CB -1.057 37.384 38.460 -0.033 0.000 1.198 223 Y HN -0.041 nan 8.280 nan 0.000 0.597 224 I N 0.152 120.493 120.570 -0.382 0.000 2.208 224 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 224 I C 1.581 177.610 176.117 -0.148 0.000 1.097 224 I CA 2.017 63.098 61.300 -0.365 0.000 1.363 224 I CB -0.187 37.434 38.000 -0.631 0.000 1.051 224 I HN 0.403 nan 8.210 nan 0.000 0.413 225 F N -0.868 118.951 119.950 -0.218 0.000 2.558 225 F HA -0.041 4.485 4.527 -0.001 0.000 0.298 225 F C 0.986 176.416 175.800 -0.616 0.000 1.119 225 F CA 0.311 58.054 58.000 -0.428 0.000 1.451 225 F CB -0.042 38.617 39.000 -0.568 0.000 1.091 225 F HN 0.182 nan 8.300 nan 0.000 0.563 226 H N 0.173 119.382 119.070 0.232 0.000 2.716 226 H HA 0.156 4.712 4.556 -0.001 0.000 0.230 226 H C -2.010 173.430 175.328 0.186 0.000 1.401 226 H CA -1.325 54.840 56.048 0.195 0.000 1.168 226 H CB -0.168 29.703 29.762 0.183 0.000 1.935 226 H HN 0.082 nan 8.280 nan 0.000 0.538 227 P HA -0.141 nan 4.420 nan 0.000 0.228 227 P C 1.216 178.594 177.300 0.130 0.000 1.151 227 P CA 1.035 64.305 63.100 0.285 0.000 0.770 227 P CB 0.418 32.255 31.700 0.227 0.000 0.786 228 E N 0.018 120.309 120.200 0.152 0.000 2.442 228 E HA -0.042 4.307 4.350 -0.001 0.000 0.195 228 E C 0.708 177.460 176.600 0.252 0.000 1.030 228 E CA 0.400 56.894 56.400 0.156 0.000 0.869 228 E CB -1.065 28.676 29.700 0.067 0.000 0.857 228 E HN 0.256 nan 8.360 nan 0.000 0.505 229 N N 0.839 119.662 118.700 0.206 0.000 2.322 229 N HA 0.171 4.911 4.740 -0.001 0.000 0.194 229 N C -0.337 175.117 175.510 -0.093 0.000 1.126 229 N CA 0.337 53.438 53.050 0.084 0.000 0.845 229 N CB 0.806 39.354 38.487 0.103 0.000 0.976 229 N HN 0.225 nan 8.380 nan 0.000 0.475 230 A N 0.250 122.953 122.820 -0.194 0.000 2.305 230 A HA 0.564 4.883 4.320 -0.001 0.000 0.322 230 A C -0.460 176.963 177.584 -0.268 0.000 1.187 230 A CA -0.500 51.275 52.037 -0.437 0.000 0.825 230 A CB 0.901 19.250 19.000 -1.084 0.000 1.164 230 A HN 0.007 nan 8.150 nan 0.000 0.498 231 V N 4.743 124.529 119.914 -0.213 0.000 2.275 231 V HA 0.285 4.405 4.120 -0.001 0.000 0.272 231 V C -2.436 173.623 176.094 -0.060 0.000 1.028 231 V CA -1.457 60.757 62.300 -0.143 0.000 0.810 231 V CB 0.820 32.528 31.823 -0.192 0.000 1.043 231 V HN 0.760 nan 8.190 nan 0.000 0.453 232 P HA 0.243 nan 4.420 nan 0.000 0.276 232 P C -0.631 176.706 177.300 0.061 0.000 1.230 232 P CA 0.053 63.181 63.100 0.046 0.000 0.776 232 P CB 1.361 33.110 31.700 0.082 0.000 0.888 233 V N 3.809 123.770 119.914 0.077 0.000 2.540 233 V HA 0.207 4.327 4.120 -0.001 0.000 0.302 233 V C -0.110 176.019 176.094 0.059 0.000 1.035 233 V CA -0.845 61.491 62.300 0.060 0.000 0.873 233 V CB 1.667 33.512 31.823 0.036 0.000 0.992 233 V HN 0.480 nan 8.190 nan 0.000 0.428 234 Q N 2.978 122.814 119.800 0.061 0.000 2.398 234 Q HA 0.000 4.340 4.340 -0.001 0.000 0.329 234 Q C 0.312 176.343 176.000 0.052 0.000 1.079 234 Q CA 0.610 56.454 55.803 0.068 0.000 1.041 234 Q CB 0.399 29.188 28.738 0.084 0.000 1.084 234 Q HN 0.862 nan 8.270 nan 0.000 0.386 235 S N 2.729 118.440 115.700 0.019 0.000 2.558 235 S HA 0.051 4.521 4.470 -0.001 0.000 0.288 235 S C -1.027 173.463 174.600 -0.184 0.000 1.318 235 S CA -0.088 58.036 58.200 -0.127 0.000 1.056 235 S CB 0.254 63.371 63.200 -0.138 0.000 0.853 235 S HN 0.524 nan 8.310 nan 0.000 0.505 236 W N 4.441 125.423 121.300 -0.531 0.000 2.656 236 W HA 0.580 5.240 4.660 -0.001 0.000 0.327 236 W C -0.880 175.253 176.519 -0.643 0.000 1.041 236 W CA -0.793 56.310 57.345 -0.403 0.000 1.229 236 W CB 0.595 29.945 29.460 -0.183 0.000 1.397 236 W HN 0.693 nan 8.180 nan 0.000 0.479 237 F N 1.774 121.111 119.950 -1.022 0.000 2.495 237 F HA 0.150 4.676 4.527 -0.001 0.000 0.272 237 F C 1.496 176.496 175.800 -1.333 0.000 0.919 237 F CA 0.518 57.865 58.000 -1.088 0.000 1.178 237 F CB 0.330 38.858 39.000 -0.787 0.000 1.030 237 F HN 0.281 nan 8.300 nan 0.000 0.777 238 D N -1.767 117.952 120.400 -1.136 0.000 2.559 238 D HA 0.011 4.650 4.640 -0.001 0.000 0.431 238 D C -0.610 175.486 176.300 -0.340 0.000 1.221 238 D CA -0.107 53.478 54.000 -0.691 0.000 1.007 238 D CB -1.385 39.252 40.800 -0.271 0.000 1.539 238 D HN 0.157 nan 8.370 nan 0.000 0.407 239 D N 1.055 121.256 120.400 -0.331 0.000 2.338 239 D HA 0.077 4.716 4.640 -0.001 0.000 0.255 239 D C 1.157 177.617 176.300 0.267 0.000 1.237 239 D CA -0.118 53.887 54.000 0.009 0.000 0.883 239 D CB 0.786 41.598 40.800 0.020 0.000 1.087 239 D HN -0.168 nan 8.370 nan 0.000 0.485 240 M N 3.257 122.969 119.600 0.186 0.000 2.558 240 M HA 0.101 4.581 4.480 -0.001 0.000 0.255 240 M C 1.376 177.758 176.300 0.137 0.000 1.113 240 M CA 0.317 55.734 55.300 0.195 0.000 1.097 240 M CB -0.699 31.970 32.600 0.115 0.000 1.426 240 M HN 0.578 nan 8.290 nan 0.000 0.488 241 A N 0.024 122.927 122.820 0.139 0.000 2.327 241 A HA 0.053 4.372 4.320 -0.001 0.000 0.228 241 A C 0.177 177.862 177.584 0.167 0.000 1.275 241 A CA -0.215 51.898 52.037 0.126 0.000 0.875 241 A CB -0.902 18.156 19.000 0.098 0.000 0.925 241 A HN 0.359 nan 8.150 nan 0.000 0.493 242 D N 0.533 121.069 120.400 0.226 0.000 2.343 242 D HA 0.254 4.894 4.640 -0.001 0.000 0.255 242 D C 1.035 177.460 176.300 0.210 0.000 1.187 242 D CA 0.784 54.928 54.000 0.242 0.000 0.875 242 D CB 0.808 41.845 40.800 0.396 0.000 1.136 242 D HN 0.158 nan 8.370 nan 0.000 0.469 243 T N 0.574 115.249 114.554 0.202 0.000 3.248 243 T HA 0.191 4.541 4.350 -0.001 0.000 0.271 243 T C 0.903 175.671 174.700 0.113 0.000 1.005 243 T CA -0.539 61.696 62.100 0.224 0.000 0.902 243 T CB 0.301 69.268 68.868 0.165 0.000 1.102 243 T HN 0.273 nan 8.240 nan 0.000 0.548 244 E N 1.243 121.497 120.200 0.091 0.000 2.112 244 E HA 0.122 4.472 4.350 -0.001 0.000 0.190 244 E C 2.018 178.625 176.600 0.011 0.000 0.979 244 E CA 0.504 56.933 56.400 0.048 0.000 0.814 244 E CB -0.091 29.639 29.700 0.051 0.000 0.762 244 E HN 0.526 nan 8.360 nan 0.000 0.460 245 L N 0.594 121.786 121.223 -0.051 0.000 2.127 245 L HA -0.194 4.146 4.340 -0.001 0.000 0.211 245 L C 2.594 179.538 176.870 0.123 0.000 1.089 245 L CA 0.628 55.380 54.840 -0.147 0.000 0.757 245 L CB -0.410 41.465 42.059 -0.308 0.000 0.899 245 L HN 0.137 nan 8.230 nan 0.000 0.434 246 L N 0.312 121.565 121.223 0.051 0.000 1.976 246 L HA -0.225 4.114 4.340 -0.001 0.000 0.209 246 L C 2.328 179.208 176.870 0.017 0.000 1.071 246 L CA 1.671 56.469 54.840 -0.069 0.000 0.746 246 L CB -0.545 41.290 42.059 -0.373 0.000 0.890 246 L HN 0.285 nan 8.230 nan 0.000 0.432 247 N N -0.301 118.413 118.700 0.024 0.000 2.247 247 N HA -0.234 4.505 4.740 -0.001 0.000 0.189 247 N C 1.815 177.392 175.510 0.112 0.000 1.009 247 N CA 1.500 54.581 53.050 0.051 0.000 0.872 247 N CB -0.513 38.000 38.487 0.044 0.000 0.980 247 N HN 0.393 nan 8.380 nan 0.000 0.436 248 L N 0.159 121.504 121.223 0.202 0.000 2.156 248 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 248 L C 2.048 179.169 176.870 0.418 0.000 1.095 248 L CA 0.365 55.419 54.840 0.357 0.000 0.770 248 L CB -0.213 42.186 42.059 0.568 0.000 0.914 248 L HN 0.061 nan 8.230 nan 0.000 0.439 249 I N 0.511 121.267 120.570 0.310 0.000 2.127 249 I HA -0.212 3.957 4.170 -0.001 0.000 0.241 249 I C -0.377 175.830 176.117 0.149 0.000 1.075 249 I CA 1.541 62.959 61.300 0.195 0.000 1.334 249 I CB -1.299 36.754 38.000 0.089 0.000 1.040 249 I HN 0.206 nan 8.210 nan 0.000 0.405 250 P HA -0.120 nan 4.420 nan 0.000 0.228 250 P C 1.676 179.018 177.300 0.070 0.000 1.151 250 P CA 1.542 64.680 63.100 0.064 0.000 0.770 250 P CB -0.036 31.684 31.700 0.034 0.000 0.786 251 I N -1.963 118.665 120.570 0.097 0.000 2.385 251 I HA -0.114 4.056 4.170 -0.001 0.000 0.244 251 I C 2.253 178.370 176.117 0.000 0.000 1.089 251 I CA 0.978 62.286 61.300 0.013 0.000 1.410 251 I CB -0.572 37.402 38.000 -0.043 0.000 1.117 251 I HN -0.210 nan 8.210 nan 0.000 0.429 252 F N 1.466 121.475 119.950 0.099 0.000 2.269 252 F HA -0.175 4.351 4.527 -0.001 0.000 0.301 252 F C 2.488 178.416 175.800 0.213 0.000 1.082 252 F CA 1.314 59.416 58.000 0.170 0.000 1.360 252 F CB -0.336 38.766 39.000 0.170 0.000 1.041 252 F HN 0.074 nan 8.300 nan 0.000 0.512 253 E N -0.008 120.347 120.200 0.258 0.000 2.077 253 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 253 E C 1.987 178.627 176.600 0.067 0.000 0.989 253 E CA 1.293 57.762 56.400 0.115 0.000 0.800 253 E CB -0.198 29.535 29.700 0.055 0.000 0.746 253 E HN 0.457 nan 8.360 nan 0.000 0.452 254 E N 0.337 120.572 120.200 0.058 0.000 2.409 254 E HA -0.131 4.219 4.350 -0.001 0.000 0.198 254 E C 1.620 178.236 176.600 0.027 0.000 1.024 254 E CA 0.424 56.839 56.400 0.024 0.000 0.861 254 E CB 0.166 29.870 29.700 0.007 0.000 0.788 254 E HN 0.207 nan 8.360 nan 0.000 0.521 255 L N -0.178 121.088 121.223 0.071 0.000 2.515 255 L HA 0.052 4.391 4.340 -0.001 0.000 0.223 255 L C 2.319 179.273 176.870 0.141 0.000 1.079 255 L CA 0.515 55.405 54.840 0.083 0.000 0.857 255 L CB 0.081 42.176 42.059 0.060 0.000 1.050 255 L HN 0.139 nan 8.230 nan 0.000 0.476 256 S N 0.061 115.840 115.700 0.131 0.000 2.402 256 S HA -0.123 4.347 4.470 -0.001 0.000 0.233 256 S C 1.441 176.006 174.600 -0.058 0.000 1.030 256 S CA 1.113 59.291 58.200 -0.036 0.000 1.003 256 S CB -0.664 62.368 63.200 -0.281 0.000 0.813 256 S HN 0.384 nan 8.310 nan 0.000 0.477 257 G N 0.794 109.576 108.800 -0.031 0.000 4.829 257 G HA2 0.660 4.619 3.960 -0.001 0.000 0.320 257 G HA3 0.660 4.619 3.960 -0.001 0.000 0.320 257 G C -0.358 174.537 174.900 -0.008 0.000 1.445 257 G CA -0.046 45.036 45.100 -0.029 0.000 1.151 257 G HN 0.677 nan 8.290 nan 0.000 0.572 258 A N 0.199 123.023 122.820 0.007 0.000 2.337 258 A HA 0.757 5.076 4.320 -0.001 0.000 0.329 258 A C 0.746 178.327 177.584 -0.005 0.000 1.146 258 A CA -0.558 51.479 52.037 -0.000 0.000 0.800 258 A CB 1.372 20.371 19.000 -0.002 0.000 1.220 258 A HN 0.215 nan 8.150 nan 0.000 0.472 259 E N 0.309 120.504 120.200 -0.008 0.000 2.364 259 E HA 0.016 4.366 4.350 -0.001 0.000 0.196 259 E C -0.729 175.860 176.600 -0.019 0.000 0.990 259 E CA 0.662 57.057 56.400 -0.008 0.000 0.886 259 E CB 0.441 30.140 29.700 -0.002 0.000 0.866 259 E HN 0.758 nan 8.360 nan 0.000 0.493 260 D N 0.036 120.420 120.400 -0.026 0.000 2.505 260 D HA 0.060 4.700 4.640 -0.001 0.000 0.250 260 D C 1.056 177.290 176.300 -0.109 0.000 1.164 260 D CA -0.274 53.694 54.000 -0.055 0.000 0.870 260 D CB 1.650 42.459 40.800 0.014 0.000 1.160 260 D HN -0.169 nan 8.370 nan 0.000 0.549 261 V N 2.498 122.265 119.914 -0.245 0.000 2.913 261 V HA -0.125 3.995 4.120 -0.001 0.000 0.260 261 V C 1.139 177.081 176.094 -0.253 0.000 1.098 261 V CA 1.178 63.322 62.300 -0.259 0.000 1.121 261 V CB -1.389 30.263 31.823 -0.284 0.000 0.714 261 V HN 0.604 nan 8.190 nan 0.000 0.487 262 Y N 1.515 121.817 120.300 0.003 0.000 2.263 262 Y HA -0.072 4.477 4.550 -0.001 0.000 0.292 262 Y C 2.907 178.806 175.900 -0.002 0.000 1.130 262 Y CA 1.506 59.607 58.100 0.001 0.000 1.179 262 Y CB -0.941 37.525 38.460 0.011 0.000 0.998 262 Y HN 0.212 nan 8.280 nan 0.000 0.532 263 T N -0.434 114.194 114.554 0.124 0.000 2.652 263 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 263 T C 2.085 176.807 174.700 0.036 0.000 1.039 263 T CA 1.649 63.792 62.100 0.071 0.000 1.153 263 T CB -0.544 68.353 68.868 0.049 0.000 0.863 263 T HN 0.272 nan 8.240 nan 0.000 0.428 264 S N 1.820 117.526 115.700 0.010 0.000 2.414 264 S HA -0.102 4.367 4.470 -0.001 0.000 0.225 264 S C 2.085 176.680 174.600 -0.007 0.000 1.041 264 S CA 1.358 59.553 58.200 -0.008 0.000 1.114 264 S CB -0.881 62.303 63.200 -0.027 0.000 1.064 264 S HN 0.342 nan 8.310 nan 0.000 0.420 265 L N 1.348 122.563 121.223 -0.014 0.000 2.197 265 L HA -0.163 4.177 4.340 -0.001 0.000 0.215 265 L C 2.653 179.529 176.870 0.010 0.000 1.095 265 L CA 1.086 55.917 54.840 -0.016 0.000 0.764 265 L CB -1.199 40.853 42.059 -0.011 0.000 0.897 265 L HN 0.481 nan 8.230 nan 0.000 0.436 266 G N 0.103 108.923 108.800 0.034 0.000 2.459 266 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.217 266 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.217 266 G C 1.483 176.393 174.900 0.017 0.000 1.183 266 G CA 0.828 45.949 45.100 0.034 0.000 0.776 266 G HN 0.581 nan 8.290 nan 0.000 0.552 267 Q N -0.293 119.514 119.800 0.012 0.000 2.167 267 Q HA 0.049 4.388 4.340 -0.001 0.000 0.202 267 Q C 2.396 178.395 176.000 -0.001 0.000 0.970 267 Q CA 0.766 56.572 55.803 0.006 0.000 0.855 267 Q CB -0.458 28.283 28.738 0.005 0.000 0.911 267 Q HN 0.347 nan 8.270 nan 0.000 0.438 268 L N 0.913 122.131 121.223 -0.008 0.000 2.187 268 L HA -0.091 4.248 4.340 -0.001 0.000 0.213 268 L C 1.012 177.876 176.870 -0.010 0.000 1.100 268 L CA 1.596 56.426 54.840 -0.015 0.000 0.765 268 L CB -0.338 41.701 42.059 -0.032 0.000 0.904 268 L HN 0.206 nan 8.230 nan 0.000 0.437 269 R N 0.000 120.497 120.500 -0.004 0.000 2.786 269 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 269 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 269 R CB 0.000 30.301 30.300 0.002 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535