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 2nyj_1_A DATA FIRST_RESID 110 DATA SEQUENCE RLYDRRSIFD AVAQSNCQEL ESLLPFLQRS KKRLTDSEFK DPETGKTCLL DATA SEQUENCE KAXLNLHNGQ NDTIALLLDV ARKTDSLKQF VNASYTDSYY KGQTALHIAI DATA SEQUENCE ERRNXTLVTL LVENGADVQA AANGDFFKKT KXXXXXXFGE LPLSLAACTN DATA SEQUENCE QLAIVKFLLQ NSWQPADISA RDSVGNTVLH ALVEVADNTV DNTKFVTSXY DATA SEQUENCE NEILILGAKL HPTLKLEEIT NRKGLTPLAL AASSGKIGVL AYILQREIHE 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 110 R HA 0.000 nan 4.340 nan 0.000 0.208 110 R C 0.000 176.246 176.300 -0.090 0.000 0.893 110 R CA 0.000 56.043 56.100 -0.094 0.000 0.921 110 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 111 L N -0.118 120.879 121.223 -0.376 0.000 2.359 111 L HA 0.604 4.945 4.340 0.001 0.000 0.256 111 L C -1.272 175.008 176.870 -0.984 0.000 1.026 111 L CA -0.738 53.841 54.840 -0.436 0.000 0.828 111 L CB 1.774 43.760 42.059 -0.122 0.000 1.406 111 L HN -0.120 nan 8.230 nan 0.000 0.413 112 Y N -0.442 119.305 120.300 -0.922 0.000 2.513 112 Y HA 0.498 5.048 4.550 0.000 0.000 0.340 112 Y C -0.966 174.744 175.900 -0.317 0.000 1.055 112 Y CA -1.108 56.626 58.100 -0.611 0.000 1.020 112 Y CB 2.123 40.172 38.460 -0.684 0.000 1.301 112 Y HN 0.613 nan 8.280 nan 0.000 0.453 113 D N 1.386 121.872 120.400 0.144 0.000 2.493 113 D HA 0.302 4.943 4.640 0.001 0.000 0.239 113 D C 0.714 177.250 176.300 0.393 0.000 1.049 113 D CA -0.745 53.423 54.000 0.281 0.000 1.008 113 D CB 1.834 42.719 40.800 0.142 0.000 1.398 113 D HN 0.575 nan 8.370 nan 0.000 0.513 114 R N 0.262 121.019 120.500 0.428 0.000 2.162 114 R HA -0.262 4.079 4.340 0.001 0.000 0.245 114 R C 2.260 178.869 176.300 0.514 0.000 1.129 114 R CA 2.252 58.675 56.100 0.537 0.000 0.940 114 R CB -0.226 30.248 30.300 0.290 0.000 0.875 114 R HN 0.541 nan 8.270 nan 0.000 0.437 115 R N -0.174 120.491 120.500 0.276 0.000 2.081 115 R HA -0.075 4.266 4.340 0.001 0.000 0.235 115 R C 2.382 178.819 176.300 0.229 0.000 1.131 115 R CA 1.895 58.121 56.100 0.210 0.000 0.960 115 R CB -0.108 30.247 30.300 0.092 0.000 0.856 115 R HN 0.225 nan 8.270 nan 0.000 0.436 116 S N 0.625 116.441 115.700 0.194 0.000 2.365 116 S HA -0.192 4.279 4.470 0.001 0.000 0.225 116 S C 1.867 176.574 174.600 0.179 0.000 1.039 116 S CA 1.678 59.980 58.200 0.171 0.000 1.033 116 S CB -0.274 63.029 63.200 0.172 0.000 0.887 116 S HN 0.292 nan 8.310 nan 0.000 0.447 117 I N 0.072 120.736 120.570 0.157 0.000 2.162 117 I HA -0.115 4.056 4.170 0.001 0.000 0.238 117 I C 1.990 178.112 176.117 0.007 0.000 1.076 117 I CA 1.141 62.434 61.300 -0.013 0.000 1.353 117 I CB -0.490 37.404 38.000 -0.176 0.000 1.063 117 I HN 0.131 nan 8.210 nan 0.000 0.408 118 F N 1.378 121.351 119.950 0.038 0.000 2.115 118 F HA -0.338 4.190 4.527 0.002 0.000 0.300 118 F C 2.248 178.066 175.800 0.031 0.000 1.092 118 F CA 2.130 60.153 58.000 0.039 0.000 1.245 118 F CB -0.564 38.469 39.000 0.056 0.000 0.995 118 F HN 0.162 nan 8.300 nan 0.000 0.481 119 D N -0.156 120.380 120.400 0.226 0.000 2.088 119 D HA -0.201 4.440 4.640 0.001 0.000 0.191 119 D C 2.279 178.630 176.300 0.085 0.000 0.992 119 D CA 1.706 55.786 54.000 0.134 0.000 0.831 119 D CB -0.525 40.340 40.800 0.107 0.000 0.973 119 D HN 0.161 nan 8.370 nan 0.000 0.447 120 A N -0.077 122.780 122.820 0.062 0.000 1.933 120 A HA -0.120 4.201 4.320 0.001 0.000 0.218 120 A C 2.606 180.196 177.584 0.010 0.000 1.175 120 A CA 1.684 53.739 52.037 0.030 0.000 0.628 120 A CB -0.829 18.184 19.000 0.022 0.000 0.814 120 A HN 0.218 nan 8.150 nan 0.000 0.444 121 V N -0.184 119.724 119.914 -0.010 0.000 2.287 121 V HA -0.282 3.839 4.120 0.001 0.000 0.248 121 V C 3.046 179.150 176.094 0.017 0.000 1.053 121 V CA 2.149 64.432 62.300 -0.028 0.000 1.027 121 V CB -1.209 30.556 31.823 -0.097 0.000 0.646 121 V HN 0.619 nan 8.190 nan 0.000 0.447 122 A N -1.398 121.454 122.820 0.052 0.000 1.968 122 A HA -0.223 4.098 4.320 0.001 0.000 0.217 122 A C 2.153 179.768 177.584 0.052 0.000 1.169 122 A CA 1.473 53.551 52.037 0.069 0.000 0.638 122 A CB -0.451 18.610 19.000 0.102 0.000 0.812 122 A HN 0.600 nan 8.150 nan 0.000 0.446 123 Q N -1.060 118.765 119.800 0.042 0.000 2.364 123 Q HA -0.030 4.311 4.340 0.001 0.000 0.207 123 Q C 0.216 176.223 176.000 0.011 0.000 0.970 123 Q CA 0.739 56.555 55.803 0.022 0.000 0.888 123 Q CB 0.017 28.767 28.738 0.020 0.000 0.951 123 Q HN 0.526 nan 8.270 nan 0.000 0.469 124 S N 0.709 116.424 115.700 0.025 0.000 3.797 124 S HA -0.179 4.292 4.470 0.001 0.000 0.374 124 S C -0.719 173.890 174.600 0.015 0.000 0.970 124 S CA 0.680 58.902 58.200 0.037 0.000 1.177 124 S CB -1.575 61.676 63.200 0.086 0.000 0.891 124 S HN 0.768 nan 8.310 nan 0.000 0.491 125 N N -1.037 117.667 118.700 0.006 0.000 2.284 125 N HA 0.686 5.427 4.740 0.001 0.000 0.289 125 N C 0.392 175.900 175.510 -0.003 0.000 1.179 125 N CA -0.494 52.556 53.050 0.001 0.000 0.774 125 N CB 1.260 39.747 38.487 -0.001 0.000 1.548 125 N HN 0.055 nan 8.380 nan 0.000 0.473 126 C N -0.005 119.293 119.300 -0.003 0.000 3.230 126 C HA 0.256 4.717 4.460 0.001 0.000 0.300 126 C C 2.111 177.102 174.990 0.002 0.000 1.292 126 C CA -0.229 58.783 59.018 -0.011 0.000 1.707 126 C CB -0.539 27.192 27.740 -0.015 0.000 2.181 126 C HN 0.849 nan 8.230 nan 0.000 0.655 127 Q N 1.849 121.654 119.800 0.009 0.000 2.181 127 Q HA -0.169 4.172 4.340 0.001 0.000 0.205 127 Q C 1.526 177.547 176.000 0.035 0.000 0.980 127 Q CA 1.700 57.514 55.803 0.017 0.000 0.862 127 Q CB -0.042 28.703 28.738 0.011 0.000 0.905 127 Q HN 0.690 nan 8.270 nan 0.000 0.429 128 E N -0.549 119.676 120.200 0.042 0.000 2.400 128 E HA 0.039 4.389 4.350 0.001 0.000 0.195 128 E C 1.804 178.491 176.600 0.146 0.000 1.012 128 E CA -0.052 56.398 56.400 0.083 0.000 0.875 128 E CB 0.312 30.053 29.700 0.068 0.000 0.859 128 E HN 0.290 nan 8.360 nan 0.000 0.498 129 L N 1.054 122.307 121.223 0.050 0.000 2.509 129 L HA 0.032 4.373 4.340 0.001 0.000 0.222 129 L C 0.737 177.600 176.870 -0.011 0.000 1.123 129 L CA 0.143 54.953 54.840 -0.049 0.000 0.856 129 L CB 0.215 42.208 42.059 -0.110 0.000 0.985 129 L HN -0.033 nan 8.230 nan 0.000 0.456 130 E N 1.239 121.471 120.200 0.053 0.000 2.493 130 E HA -0.064 4.287 4.350 0.001 0.000 0.255 130 E C 0.907 177.578 176.600 0.119 0.000 0.999 130 E CA 0.925 57.356 56.400 0.052 0.000 0.934 130 E CB 0.411 30.151 29.700 0.067 0.000 0.940 130 E HN 0.354 nan 8.360 nan 0.000 0.473 131 S N 2.045 117.798 115.700 0.088 0.000 3.533 131 S HA -0.185 4.286 4.470 0.001 0.000 0.287 131 S C 0.718 175.463 174.600 0.241 0.000 1.241 131 S CA 0.699 58.989 58.200 0.150 0.000 0.858 131 S CB -1.787 61.498 63.200 0.142 0.000 1.033 131 S HN 0.561 nan 8.310 nan 0.000 0.619 132 L N -0.368 120.853 121.223 -0.003 0.000 2.109 132 L HA 0.109 4.450 4.340 0.001 0.000 0.207 132 L C 2.379 179.237 176.870 -0.019 0.000 1.086 132 L CA 1.949 56.651 54.840 -0.229 0.000 0.760 132 L CB -0.492 41.274 42.059 -0.488 0.000 0.910 132 L HN 0.599 nan 8.230 nan 0.000 0.437 133 L N 1.147 122.353 121.223 -0.029 0.000 1.971 133 L HA -0.143 4.198 4.340 0.001 0.000 0.215 133 L C -0.531 176.364 176.870 0.041 0.000 1.072 133 L CA 2.287 57.116 54.840 -0.018 0.000 0.758 133 L CB -1.625 40.414 42.059 -0.033 0.000 0.889 133 L HN 0.128 nan 8.230 nan 0.000 0.433 134 P HA -0.246 nan 4.420 nan 0.000 0.218 134 P C 1.843 179.216 177.300 0.121 0.000 1.148 134 P CA 1.590 64.739 63.100 0.081 0.000 0.822 134 P CB -0.351 31.402 31.700 0.089 0.000 0.784 135 F N 1.236 121.233 119.950 0.079 0.000 2.043 135 F HA -0.224 4.303 4.527 0.001 0.000 0.297 135 F C 2.291 178.128 175.800 0.062 0.000 1.121 135 F CA 1.679 59.745 58.000 0.108 0.000 1.199 135 F CB -1.001 38.145 39.000 0.244 0.000 0.968 135 F HN -0.304 nan 8.300 nan 0.000 0.478 136 L N 0.122 121.382 121.223 0.061 0.000 2.042 136 L HA -0.262 4.078 4.340 0.001 0.000 0.210 136 L C 2.662 179.473 176.870 -0.099 0.000 1.076 136 L CA 1.202 56.005 54.840 -0.063 0.000 0.749 136 L CB -1.029 41.016 42.059 -0.024 0.000 0.893 136 L HN 0.274 nan 8.230 nan 0.000 0.432 137 Q N -0.052 119.714 119.800 -0.057 0.000 2.002 137 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 137 Q C 2.394 178.351 176.000 -0.073 0.000 0.988 137 Q CA 1.780 57.553 55.803 -0.050 0.000 0.843 137 Q CB -0.456 28.268 28.738 -0.024 0.000 0.908 137 Q HN 0.469 nan 8.270 nan 0.000 0.420 138 R N 0.906 121.352 120.500 -0.089 0.000 2.075 138 R HA -0.052 4.289 4.340 0.001 0.000 0.226 138 R C 2.068 178.276 176.300 -0.153 0.000 1.114 138 R CA 1.798 57.841 56.100 -0.095 0.000 0.972 138 R CB -0.367 29.898 30.300 -0.059 0.000 0.869 138 R HN 0.266 nan 8.270 nan 0.000 0.437 139 S N 0.486 116.009 115.700 -0.295 0.000 2.522 139 S HA 0.067 4.538 4.470 0.001 0.000 0.227 139 S C 0.691 175.172 174.600 -0.199 0.000 0.986 139 S CA 0.438 58.435 58.200 -0.339 0.000 0.929 139 S CB -0.151 62.591 63.200 -0.763 0.000 0.769 139 S HN 0.407 nan 8.310 nan 0.000 0.529 140 K N 0.308 120.618 120.400 -0.150 0.000 3.048 140 K HA -0.188 4.132 4.320 0.001 0.000 0.274 140 K C -0.474 176.103 176.600 -0.038 0.000 1.098 140 K CA 0.978 57.220 56.287 -0.075 0.000 0.807 140 K CB -1.316 31.155 32.500 -0.049 0.000 1.217 140 K HN 0.584 nan 8.250 nan 0.000 0.477 141 K N 0.624 120.998 120.400 -0.044 0.000 2.126 141 K HA 0.358 4.678 4.320 0.001 0.000 0.257 141 K C 0.056 176.724 176.600 0.114 0.000 1.007 141 K CA -0.263 56.081 56.287 0.095 0.000 0.928 141 K CB 0.850 33.489 32.500 0.232 0.000 1.013 141 K HN 0.053 nan 8.250 nan 0.000 0.473 142 R N 1.389 122.003 120.500 0.191 0.000 2.628 142 R HA 0.232 4.573 4.340 0.001 0.000 0.288 142 R C 0.919 177.329 176.300 0.183 0.000 0.980 142 R CA -0.506 55.659 56.100 0.108 0.000 0.891 142 R CB 1.103 31.445 30.300 0.070 0.000 1.188 142 R HN 0.496 nan 8.270 nan 0.000 0.450 143 L N 0.622 121.838 121.223 -0.012 0.000 2.270 143 L HA -0.260 4.081 4.340 0.001 0.000 0.217 143 L C 2.054 179.114 176.870 0.317 0.000 1.107 143 L CA 1.519 56.370 54.840 0.017 0.000 0.772 143 L CB -0.469 41.470 42.059 -0.199 0.000 0.902 143 L HN 0.775 nan 8.230 nan 0.000 0.439 144 T N -0.636 114.085 114.554 0.277 0.000 2.770 144 T HA -0.084 4.267 4.350 0.001 0.000 0.263 144 T C 0.594 175.424 174.700 0.217 0.000 1.039 144 T CA 0.713 62.973 62.100 0.266 0.000 1.142 144 T CB -0.277 68.711 68.868 0.201 0.000 0.868 144 T HN 0.535 nan 8.240 nan 0.000 0.435 145 D N 0.768 121.296 120.400 0.214 0.000 2.361 145 D HA 0.166 4.807 4.640 0.001 0.000 0.239 145 D C 1.557 177.939 176.300 0.137 0.000 1.200 145 D CA 0.445 54.536 54.000 0.151 0.000 0.915 145 D CB 0.358 41.229 40.800 0.118 0.000 1.170 145 D HN 0.245 nan 8.370 nan 0.000 0.444 146 S N 0.120 115.858 115.700 0.063 0.000 2.390 146 S HA -0.455 4.016 4.470 0.001 0.000 0.234 146 S C 1.698 176.283 174.600 -0.025 0.000 1.063 146 S CA 1.642 59.859 58.200 0.027 0.000 1.108 146 S CB -0.964 62.238 63.200 0.004 0.000 0.975 146 S HN 0.752 nan 8.310 nan 0.000 0.442 147 E N 0.818 120.918 120.200 -0.168 0.000 2.197 147 E HA -0.224 4.127 4.350 0.001 0.000 0.205 147 E C 0.226 176.573 176.600 -0.421 0.000 1.029 147 E CA 1.472 57.619 56.400 -0.423 0.000 0.828 147 E CB -0.210 29.009 29.700 -0.803 0.000 0.737 147 E HN 0.752 nan 8.360 nan 0.000 0.464 148 F N 0.338 120.382 119.950 0.156 0.000 2.925 148 F HA 0.385 4.913 4.527 0.002 0.000 0.302 148 F C -0.278 175.691 175.800 0.282 0.000 1.189 148 F CA -0.166 57.969 58.000 0.225 0.000 1.346 148 F CB 0.602 39.706 39.000 0.172 0.000 0.954 148 F HN -0.273 nan 8.300 nan 0.000 0.506 149 K N -0.139 120.433 120.400 0.287 0.000 2.464 149 K HA 0.330 4.650 4.320 0.001 0.000 0.253 149 K C -1.372 175.291 176.600 0.106 0.000 0.933 149 K CA -0.945 55.476 56.287 0.224 0.000 0.801 149 K CB 1.800 34.382 32.500 0.136 0.000 1.271 149 K HN -0.193 nan 8.250 nan 0.000 0.430 150 D N 4.360 124.798 120.400 0.063 0.000 2.374 150 D HA 0.042 4.682 4.640 0.001 0.000 0.240 150 D C -1.555 174.765 176.300 0.032 0.000 1.229 150 D CA -1.848 52.151 54.000 -0.003 0.000 0.895 150 D CB 0.742 41.522 40.800 -0.035 0.000 1.046 150 D HN 0.195 nan 8.370 nan 0.000 0.498 151 P HA -0.228 nan 4.420 nan 0.000 0.217 151 P C 1.310 178.639 177.300 0.049 0.000 1.148 151 P CA 1.153 64.273 63.100 0.034 0.000 0.828 151 P CB 0.397 32.109 31.700 0.019 0.000 0.783 152 E N 0.377 120.603 120.200 0.044 0.000 2.070 152 E HA -0.181 4.170 4.350 0.001 0.000 0.197 152 E C 1.506 178.171 176.600 0.108 0.000 1.004 152 E CA 2.497 58.931 56.400 0.057 0.000 0.805 152 E CB -1.403 28.319 29.700 0.036 0.000 0.744 152 E HN 0.344 nan 8.360 nan 0.000 0.451 153 T N -3.745 110.899 114.554 0.149 0.000 3.156 153 T HA 0.474 4.825 4.350 0.001 0.000 0.236 153 T C 1.664 176.512 174.700 0.247 0.000 0.978 153 T CA 0.653 62.929 62.100 0.293 0.000 1.240 153 T CB 0.568 69.691 68.868 0.425 0.000 0.951 153 T HN 0.467 nan 8.240 nan 0.000 0.420 154 G N 1.217 110.072 108.800 0.092 0.000 2.227 154 G HA2 -0.135 3.826 3.960 0.001 0.000 0.168 154 G HA3 -0.135 3.826 3.960 0.001 0.000 0.168 154 G C -0.059 174.732 174.900 -0.182 0.000 1.006 154 G CA -0.381 44.703 45.100 -0.028 0.000 0.684 154 G HN 0.534 nan 8.290 nan 0.000 0.489 155 K N 2.869 123.154 120.400 -0.192 0.000 2.365 155 K HA 0.172 4.492 4.320 0.001 0.000 0.268 155 K C 1.095 177.762 176.600 0.112 0.000 1.173 155 K CA 1.251 57.461 56.287 -0.129 0.000 1.204 155 K CB -0.050 32.531 32.500 0.133 0.000 0.832 155 K HN 0.538 nan 8.250 nan 0.000 0.481 156 T N -0.791 113.726 114.554 -0.060 0.000 2.874 156 T HA 0.071 4.422 4.350 0.001 0.000 0.281 156 T C 1.804 176.409 174.700 -0.158 0.000 0.994 156 T CA -0.870 61.207 62.100 -0.039 0.000 1.015 156 T CB 1.155 69.890 68.868 -0.220 0.000 1.028 156 T HN 0.780 nan 8.240 nan 0.000 0.523 157 C N 1.394 120.505 119.300 -0.315 0.000 2.419 157 C HA -0.027 4.434 4.460 0.001 0.000 0.281 157 C C 2.399 177.227 174.990 -0.269 0.000 1.336 157 C CA 0.441 59.082 59.018 -0.629 0.000 1.770 157 C CB -1.995 25.379 27.740 -0.610 0.000 1.929 157 C HN 0.856 nan 8.230 nan 0.000 0.509 158 L N 1.055 122.200 121.223 -0.130 0.000 2.056 158 L HA 0.056 4.397 4.340 0.001 0.000 0.207 158 L C 2.485 179.282 176.870 -0.123 0.000 1.078 158 L CA 1.798 56.578 54.840 -0.100 0.000 0.749 158 L CB -0.765 41.150 42.059 -0.239 0.000 0.901 158 L HN 0.395 nan 8.230 nan 0.000 0.433 159 L N -0.511 120.615 121.223 -0.163 0.000 2.093 159 L HA -0.200 4.141 4.340 0.001 0.000 0.208 159 L C 2.599 179.472 176.870 0.005 0.000 1.085 159 L CA 1.437 56.220 54.840 -0.096 0.000 0.755 159 L CB -0.525 41.413 42.059 -0.203 0.000 0.904 159 L HN 0.286 nan 8.230 nan 0.000 0.435 160 K N 0.867 121.288 120.400 0.034 0.000 2.057 160 K HA -0.057 4.264 4.320 0.001 0.000 0.207 160 K C 1.134 177.767 176.600 0.055 0.000 1.049 160 K CA 0.984 57.344 56.287 0.121 0.000 0.931 160 K CB -0.199 32.439 32.500 0.230 0.000 0.714 160 K HN 0.254 nan 8.250 nan 0.000 0.440 164 N N 2.620 121.350 118.700 0.050 0.000 2.485 164 N HA 0.696 5.437 4.740 0.001 0.000 0.243 164 N C -0.631 174.914 175.510 0.058 0.000 0.987 164 N CA 0.018 53.102 53.050 0.057 0.000 0.940 164 N CB 0.769 39.296 38.487 0.066 0.000 1.122 164 N HN 0.204 nan 8.380 nan 0.000 0.509 165 L N -0.383 120.875 121.223 0.059 0.000 2.661 165 L HA 0.468 4.809 4.340 0.001 0.000 0.263 165 L C -0.809 176.090 176.870 0.048 0.000 0.956 165 L CA -1.137 53.728 54.840 0.041 0.000 0.918 165 L CB 1.326 43.375 42.059 -0.017 0.000 1.280 165 L HN 0.506 nan 8.230 nan 0.000 0.416 166 H N 2.126 121.197 119.070 0.001 0.000 2.767 166 H HA 0.266 4.822 4.556 0.001 0.000 0.316 166 H C -0.093 175.234 175.328 -0.003 0.000 1.059 166 H CA 0.310 56.358 56.048 0.000 0.000 1.461 166 H CB 1.091 30.853 29.762 0.000 0.000 1.475 166 H HN 0.899 nan 8.280 nan 0.000 0.531 167 N N 2.125 120.807 118.700 -0.031 0.000 2.690 167 N HA -0.231 4.510 4.740 0.001 0.000 0.249 167 N C 1.227 176.666 175.510 -0.120 0.000 1.125 167 N CA 2.206 55.214 53.050 -0.071 0.000 0.794 167 N CB -1.295 37.161 38.487 -0.052 0.000 1.152 167 N HN 1.098 nan 8.380 nan 0.000 0.571 168 G N -2.437 106.280 108.800 -0.139 0.000 2.176 168 G HA2 -0.290 3.671 3.960 0.001 0.000 0.232 168 G HA3 -0.290 3.671 3.960 0.001 0.000 0.232 168 G C -0.352 174.440 174.900 -0.180 0.000 0.986 168 G CA 0.251 45.276 45.100 -0.125 0.000 0.643 168 G HN 0.431 nan 8.290 nan 0.000 0.522 169 Q N 0.522 120.118 119.800 -0.340 0.000 2.243 169 Q HA 0.511 4.852 4.340 0.001 0.000 0.252 169 Q C -0.443 175.390 176.000 -0.279 0.000 0.909 169 Q CA -0.338 55.237 55.803 -0.379 0.000 0.922 169 Q CB 1.636 30.003 28.738 -0.618 0.000 1.215 169 Q HN 0.374 nan 8.270 nan 0.000 0.427 170 N N 2.302 120.937 118.700 -0.109 0.000 2.793 170 N HA 0.012 4.753 4.740 0.001 0.000 0.251 170 N C -0.851 174.657 175.510 -0.004 0.000 1.308 170 N CA -0.036 53.010 53.050 -0.006 0.000 0.781 170 N CB 0.891 39.382 38.487 0.006 0.000 1.439 170 N HN 0.361 nan 8.380 nan 0.000 0.562 171 D N 1.080 121.492 120.400 0.020 0.000 2.351 171 D HA -0.085 4.556 4.640 0.001 0.000 0.216 171 D C 1.365 177.659 176.300 -0.010 0.000 0.968 171 D CA 1.150 55.152 54.000 0.004 0.000 0.899 171 D CB 0.281 41.093 40.800 0.019 0.000 0.907 171 D HN 0.503 nan 8.370 nan 0.000 0.514 172 T N 1.321 115.871 114.554 -0.006 0.000 2.652 172 T HA -0.124 4.227 4.350 0.001 0.000 0.267 172 T C 2.226 176.905 174.700 -0.035 0.000 1.039 172 T CA 0.677 62.760 62.100 -0.028 0.000 1.153 172 T CB -0.267 68.586 68.868 -0.026 0.000 0.863 172 T HN 0.183 nan 8.240 nan 0.000 0.428 173 I N 1.645 122.201 120.570 -0.023 0.000 2.143 173 I HA -0.317 3.854 4.170 0.001 0.000 0.245 173 I C 2.855 178.958 176.117 -0.024 0.000 1.068 173 I CA 1.566 62.856 61.300 -0.016 0.000 1.326 173 I CB -0.549 37.439 38.000 -0.020 0.000 1.028 173 I HN 0.216 nan 8.210 nan 0.000 0.412 174 A N -0.072 122.728 122.820 -0.034 0.000 1.930 174 A HA -0.091 4.230 4.320 0.001 0.000 0.217 174 A C 1.770 179.324 177.584 -0.050 0.000 1.175 174 A CA 1.228 53.240 52.037 -0.041 0.000 0.627 174 A CB -0.372 18.605 19.000 -0.037 0.000 0.815 174 A HN 0.330 nan 8.150 nan 0.000 0.443 175 L N 0.078 121.267 121.223 -0.056 0.000 2.978 175 L HA 0.313 4.654 4.340 0.001 0.000 0.239 175 L C 0.895 177.702 176.870 -0.105 0.000 1.293 175 L CA 0.510 55.307 54.840 -0.071 0.000 1.085 175 L CB 0.432 42.455 42.059 -0.060 0.000 1.432 175 L HN 0.369 nan 8.230 nan 0.000 0.512 176 L N -1.896 119.262 121.223 -0.109 0.000 2.598 176 L HA 0.166 4.507 4.340 0.001 0.000 0.205 176 L C 1.762 178.513 176.870 -0.199 0.000 1.054 176 L CA 0.723 55.471 54.840 -0.154 0.000 0.934 176 L CB -0.113 41.896 42.059 -0.084 0.000 1.704 176 L HN 0.155 nan 8.230 nan 0.000 0.491 177 L N 0.799 121.972 121.223 -0.083 0.000 2.083 177 L HA -0.227 4.114 4.340 0.001 0.000 0.209 177 L C 2.133 178.930 176.870 -0.123 0.000 1.083 177 L CA 1.928 56.729 54.840 -0.065 0.000 0.752 177 L CB -0.424 41.633 42.059 -0.002 0.000 0.899 177 L HN 0.348 nan 8.230 nan 0.000 0.433 178 D N -0.014 120.322 120.400 -0.106 0.000 2.097 178 D HA -0.170 4.471 4.640 0.001 0.000 0.195 178 D C 2.099 178.324 176.300 -0.125 0.000 0.989 178 D CA 1.689 55.632 54.000 -0.095 0.000 0.827 178 D CB 0.057 40.814 40.800 -0.073 0.000 0.966 178 D HN 0.182 nan 8.370 nan 0.000 0.456 179 V N -1.579 118.234 119.914 -0.169 0.000 2.667 179 V HA 0.122 4.243 4.120 0.001 0.000 0.252 179 V C 2.259 178.201 176.094 -0.253 0.000 1.065 179 V CA 1.388 63.573 62.300 -0.192 0.000 1.083 179 V CB -0.921 30.775 31.823 -0.211 0.000 0.692 179 V HN 0.226 nan 8.190 nan 0.000 0.468 180 A N 1.306 123.913 122.820 -0.355 0.000 1.897 180 A HA -0.086 4.235 4.320 0.001 0.000 0.215 180 A C 2.439 179.891 177.584 -0.220 0.000 1.181 180 A CA 1.645 53.419 52.037 -0.439 0.000 0.620 180 A CB -0.570 17.937 19.000 -0.823 0.000 0.821 180 A HN 0.619 nan 8.150 nan 0.000 0.443 181 R N 0.350 120.760 120.500 -0.151 0.000 2.081 181 R HA -0.091 4.250 4.340 0.001 0.000 0.235 181 R C 1.613 177.874 176.300 -0.065 0.000 1.131 181 R CA 1.958 58.012 56.100 -0.077 0.000 0.960 181 R CB -0.303 29.966 30.300 -0.052 0.000 0.856 181 R HN 0.409 nan 8.270 nan 0.000 0.436 182 K N -0.176 120.177 120.400 -0.078 0.000 2.555 182 K HA -0.006 4.315 4.320 0.001 0.000 0.193 182 K C 0.474 177.037 176.600 -0.062 0.000 1.032 182 K CA 1.294 57.545 56.287 -0.060 0.000 1.004 182 K CB 0.428 32.892 32.500 -0.059 0.000 0.804 182 K HN 0.411 nan 8.250 nan 0.000 0.496 183 T N -2.275 112.230 114.554 -0.081 0.000 3.228 183 T HA 0.100 4.451 4.350 0.001 0.000 0.278 183 T C -0.040 174.630 174.700 -0.050 0.000 1.014 183 T CA -0.425 61.632 62.100 -0.073 0.000 0.904 183 T CB 0.123 68.929 68.868 -0.103 0.000 1.110 183 T HN 0.008 nan 8.240 nan 0.000 0.541 184 D N 0.588 120.966 120.400 -0.036 0.000 3.059 184 D HA -0.149 4.492 4.640 0.001 0.000 0.220 184 D C -0.693 175.604 176.300 -0.004 0.000 1.169 184 D CA 0.916 54.907 54.000 -0.015 0.000 0.902 184 D CB -1.482 39.313 40.800 -0.008 0.000 1.116 184 D HN 0.556 nan 8.370 nan 0.000 0.417 185 S N 0.104 115.795 115.700 -0.016 0.000 2.524 185 S HA 0.369 4.840 4.470 0.001 0.000 0.227 185 S C 0.561 175.176 174.600 0.024 0.000 1.304 185 S CA -0.748 57.463 58.200 0.017 0.000 1.185 185 S CB 1.711 64.925 63.200 0.023 0.000 1.104 185 S HN 0.259 nan 8.310 nan 0.000 0.475 186 L N 2.427 123.684 121.223 0.056 0.000 2.678 186 L HA 0.388 4.729 4.340 0.001 0.000 0.211 186 L C 2.002 178.945 176.870 0.122 0.000 1.043 186 L CA 0.614 55.504 54.840 0.084 0.000 0.881 186 L CB -0.296 41.780 42.059 0.028 0.000 1.361 186 L HN 0.517 nan 8.230 nan 0.000 0.484 187 K N 0.282 120.730 120.400 0.080 0.000 2.097 187 K HA -0.240 4.080 4.320 0.001 0.000 0.205 187 K C 1.888 178.529 176.600 0.069 0.000 1.050 187 K CA 1.765 58.091 56.287 0.064 0.000 0.938 187 K CB 0.082 32.611 32.500 0.047 0.000 0.718 187 K HN 0.308 nan 8.250 nan 0.000 0.442 188 Q N -0.404 119.446 119.800 0.084 0.000 2.084 188 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 188 Q C 1.898 177.960 176.000 0.103 0.000 0.978 188 Q CA 1.727 57.580 55.803 0.083 0.000 0.844 188 Q CB -0.168 28.623 28.738 0.089 0.000 0.898 188 Q HN 0.372 nan 8.270 nan 0.000 0.426 189 F N -0.532 119.414 119.950 -0.007 0.000 2.163 189 F HA -0.118 4.410 4.527 0.002 0.000 0.297 189 F C 1.906 177.690 175.800 -0.026 0.000 1.094 189 F CA 1.094 59.083 58.000 -0.019 0.000 1.290 189 F CB -0.202 38.778 39.000 -0.033 0.000 1.017 189 F HN -0.038 nan 8.300 nan 0.000 0.483 190 V N 0.662 120.588 119.914 0.020 0.000 3.306 190 V HA -0.099 4.022 4.120 0.001 0.000 0.264 190 V C 1.228 177.260 176.094 -0.104 0.000 1.149 190 V CA 1.462 63.715 62.300 -0.079 0.000 1.143 190 V CB -0.616 31.229 31.823 0.037 0.000 0.767 190 V HN 0.381 nan 8.190 nan 0.000 0.476 191 N N 0.640 119.298 118.700 -0.069 0.000 2.236 191 N HA 0.228 4.968 4.740 0.001 0.000 0.196 191 N C 0.670 176.149 175.510 -0.051 0.000 1.114 191 N CA 0.582 53.607 53.050 -0.041 0.000 0.859 191 N CB 0.497 38.981 38.487 -0.006 0.000 0.982 191 N HN 0.423 nan 8.380 nan 0.000 0.493 192 A N 1.527 124.279 122.820 -0.115 0.000 2.566 192 A HA 0.255 4.576 4.320 0.001 0.000 0.245 192 A C 0.708 178.235 177.584 -0.094 0.000 1.056 192 A CA 0.108 52.075 52.037 -0.117 0.000 0.757 192 A CB 0.028 18.901 19.000 -0.210 0.000 0.979 192 A HN 0.266 nan 8.150 nan 0.000 0.508 193 S N 1.913 117.592 115.700 -0.035 0.000 2.689 193 S HA 0.623 5.094 4.470 0.001 0.000 0.306 193 S C -0.678 173.944 174.600 0.036 0.000 1.104 193 S CA -0.693 57.523 58.200 0.027 0.000 0.973 193 S CB 0.581 63.830 63.200 0.081 0.000 1.121 193 S HN 0.473 nan 8.310 nan 0.000 0.523 194 Y N 2.107 122.450 120.300 0.073 0.000 2.587 194 Y HA 0.120 4.671 4.550 0.001 0.000 0.344 194 Y C 2.068 178.037 175.900 0.114 0.000 1.061 194 Y CA 0.320 58.488 58.100 0.113 0.000 1.370 194 Y CB 0.131 38.703 38.460 0.187 0.000 1.163 194 Y HN 0.925 nan 8.280 nan 0.000 0.527 195 T N -1.093 113.585 114.554 0.205 0.000 3.052 195 T HA -0.167 4.184 4.350 0.001 0.000 0.270 195 T C 0.272 175.074 174.700 0.170 0.000 1.147 195 T CA 0.880 63.072 62.100 0.153 0.000 1.089 195 T CB -0.721 68.208 68.868 0.102 0.000 0.875 195 T HN 0.713 nan 8.240 nan 0.000 0.541 196 D N 1.190 121.733 120.400 0.238 0.000 2.433 196 D HA 0.311 4.952 4.640 0.001 0.000 0.255 196 D C 1.195 177.594 176.300 0.164 0.000 1.226 196 D CA -0.297 53.817 54.000 0.189 0.000 1.015 196 D CB 0.724 41.649 40.800 0.208 0.000 1.091 196 D HN 0.107 nan 8.370 nan 0.000 0.527 197 S N -2.012 113.765 115.700 0.128 0.000 2.556 197 S HA 0.000 4.471 4.470 0.001 0.000 0.216 197 S C 1.107 175.784 174.600 0.128 0.000 0.970 197 S CA -0.375 57.892 58.200 0.111 0.000 0.912 197 S CB -0.517 62.730 63.200 0.079 0.000 0.790 197 S HN 0.608 nan 8.310 nan 0.000 0.504 198 Y N 1.072 121.341 120.300 -0.051 0.000 2.464 198 Y HA 0.406 4.957 4.550 0.001 0.000 0.288 198 Y C -0.303 175.498 175.900 -0.164 0.000 1.133 198 Y CA -0.030 57.959 58.100 -0.186 0.000 1.223 198 Y CB 0.593 38.813 38.460 -0.400 0.000 1.187 198 Y HN 0.204 nan 8.280 nan 0.000 0.539 199 Y N 1.821 122.104 120.300 -0.028 0.000 2.748 199 Y HA 0.345 4.896 4.550 0.002 0.000 0.359 199 Y C 1.004 177.001 175.900 0.162 0.000 1.030 199 Y CA -1.408 56.661 58.100 -0.051 0.000 1.169 199 Y CB 0.751 38.927 38.460 -0.472 0.000 1.127 199 Y HN 0.020 nan 8.280 nan 0.000 0.644 200 K N 0.804 121.409 120.400 0.342 0.000 2.029 200 K HA 0.057 4.378 4.320 0.001 0.000 0.205 200 K C 2.027 178.736 176.600 0.181 0.000 1.042 200 K CA 1.149 57.571 56.287 0.225 0.000 0.949 200 K CB -0.154 32.432 32.500 0.143 0.000 0.740 200 K HN 0.671 nan 8.250 nan 0.000 0.442 201 G N 0.680 109.516 108.800 0.060 0.000 2.712 201 G HA2 -0.129 3.832 3.960 0.001 0.000 0.212 201 G HA3 -0.129 3.832 3.960 0.001 0.000 0.212 201 G C 0.275 175.137 174.900 -0.063 0.000 1.142 201 G CA -0.202 44.859 45.100 -0.064 0.000 0.789 201 G HN 0.362 nan 8.290 nan 0.000 0.535 202 Q N 1.551 121.368 119.800 0.027 0.000 2.263 202 Q HA 0.286 4.627 4.340 0.001 0.000 0.289 202 Q C 0.284 176.428 176.000 0.241 0.000 1.061 202 Q CA 0.199 56.049 55.803 0.079 0.000 0.927 202 Q CB 0.401 29.331 28.738 0.320 0.000 1.154 202 Q HN 0.345 nan 8.270 nan 0.000 0.378 203 T N -0.123 114.636 114.554 0.342 0.000 2.940 203 T HA 0.630 4.981 4.350 0.001 0.000 0.288 203 T C 1.020 175.803 174.700 0.138 0.000 1.045 203 T CA -0.357 61.856 62.100 0.190 0.000 1.018 203 T CB 1.390 70.341 68.868 0.139 0.000 1.151 203 T HN 0.604 nan 8.240 nan 0.000 0.529 204 A N 0.803 123.631 122.820 0.015 0.000 1.894 204 A HA -0.142 4.179 4.320 0.001 0.000 0.220 204 A C 2.200 179.798 177.584 0.024 0.000 1.237 204 A CA 2.412 54.443 52.037 -0.009 0.000 0.660 204 A CB -1.446 17.510 19.000 -0.072 0.000 0.835 204 A HN 1.017 nan 8.150 nan 0.000 0.461 205 L N -0.878 120.342 121.223 -0.006 0.000 1.997 205 L HA -0.275 4.066 4.340 0.001 0.000 0.216 205 L C 2.284 179.146 176.870 -0.015 0.000 1.074 205 L CA 2.989 57.805 54.840 -0.041 0.000 0.763 205 L CB -0.937 41.056 42.059 -0.109 0.000 0.890 205 L HN 0.608 nan 8.230 nan 0.000 0.434 206 H N -0.728 118.362 119.070 0.033 0.000 2.265 206 H HA -0.215 4.342 4.556 0.001 0.000 0.295 206 H C 2.242 177.620 175.328 0.083 0.000 1.084 206 H CA 2.596 58.680 56.048 0.060 0.000 1.261 206 H CB -0.281 29.526 29.762 0.074 0.000 1.360 206 H HN 0.375 nan 8.280 nan 0.000 0.487 207 I N 0.254 120.957 120.570 0.222 0.000 2.151 207 I HA -0.346 3.825 4.170 0.001 0.000 0.243 207 I C 2.726 178.897 176.117 0.090 0.000 1.080 207 I CA 1.075 62.461 61.300 0.143 0.000 1.339 207 I CB -0.445 37.614 38.000 0.099 0.000 1.039 207 I HN 0.363 nan 8.210 nan 0.000 0.409 208 A N 0.906 123.760 122.820 0.057 0.000 1.940 208 A HA -0.189 4.132 4.320 0.001 0.000 0.219 208 A C 2.249 179.847 177.584 0.024 0.000 1.176 208 A CA 1.740 53.789 52.037 0.020 0.000 0.631 208 A CB -0.814 18.182 19.000 -0.007 0.000 0.814 208 A HN 0.453 nan 8.150 nan 0.000 0.446 209 I N -0.714 119.884 120.570 0.047 0.000 2.277 209 I HA -0.197 3.974 4.170 0.001 0.000 0.243 209 I C 2.396 178.555 176.117 0.070 0.000 1.094 209 I CA 1.366 62.697 61.300 0.052 0.000 1.393 209 I CB -0.585 37.452 38.000 0.061 0.000 1.078 209 I HN 0.345 nan 8.210 nan 0.000 0.417 210 E N 0.907 121.172 120.200 0.108 0.000 2.070 210 E HA -0.248 4.103 4.350 0.001 0.000 0.197 210 E C 1.791 178.434 176.600 0.071 0.000 1.004 210 E CA 1.240 57.707 56.400 0.112 0.000 0.805 210 E CB -0.163 29.635 29.700 0.163 0.000 0.744 210 E HN 0.234 nan 8.360 nan 0.000 0.451 211 R N 0.585 121.120 120.500 0.058 0.000 2.346 211 R HA 0.127 4.468 4.340 0.001 0.000 0.225 211 R C -0.384 175.923 176.300 0.012 0.000 0.987 211 R CA 0.043 56.163 56.100 0.033 0.000 1.106 211 R CB -0.355 29.961 30.300 0.026 0.000 1.090 211 R HN 0.119 nan 8.270 nan 0.000 0.502 212 R N -0.073 120.435 120.500 0.014 0.000 3.251 212 R HA -0.244 4.097 4.340 0.001 0.000 0.249 212 R C -0.213 176.074 176.300 -0.022 0.000 0.949 212 R CA 0.570 56.668 56.100 -0.002 0.000 0.645 212 R CB -2.120 28.177 30.300 -0.005 0.000 1.065 212 R HN 0.254 nan 8.270 nan 0.000 0.452 216 L N 0.974 122.124 121.223 -0.123 0.000 2.202 216 L HA 0.308 4.649 4.340 0.001 0.000 0.205 216 L C 2.599 179.410 176.870 -0.098 0.000 1.083 216 L CA 0.747 55.529 54.840 -0.097 0.000 0.790 216 L CB -0.153 41.863 42.059 -0.071 0.000 0.942 216 L HN 0.195 nan 8.230 nan 0.000 0.452 217 V N 0.150 119.996 119.914 -0.113 0.000 2.626 217 V HA -0.233 3.888 4.120 0.001 0.000 0.252 217 V C 2.695 178.734 176.094 -0.092 0.000 1.067 217 V CA 2.283 64.533 62.300 -0.084 0.000 1.081 217 V CB -0.160 31.625 31.823 -0.063 0.000 0.686 217 V HN 0.695 nan 8.190 nan 0.000 0.468 218 T N -2.515 111.882 114.554 -0.261 0.000 2.894 218 T HA -0.048 4.303 4.350 0.001 0.000 0.258 218 T C 1.721 176.349 174.700 -0.120 0.000 1.043 218 T CA 1.038 62.988 62.100 -0.251 0.000 1.141 218 T CB -0.437 68.098 68.868 -0.555 0.000 0.873 218 T HN 0.373 nan 8.240 nan 0.000 0.449 219 L N 0.278 121.413 121.223 -0.147 0.000 2.700 219 L HA 0.200 4.541 4.340 0.001 0.000 0.240 219 L C 1.857 178.641 176.870 -0.143 0.000 1.162 219 L CA 0.087 54.838 54.840 -0.148 0.000 0.874 219 L CB -0.161 41.831 42.059 -0.112 0.000 1.001 219 L HN 0.266 nan 8.230 nan 0.000 0.447 220 L N -2.167 118.985 121.223 -0.118 0.000 2.519 220 L HA 0.080 4.421 4.340 0.001 0.000 0.194 220 L C 1.955 178.767 176.870 -0.097 0.000 1.072 220 L CA 1.076 55.864 54.840 -0.088 0.000 0.845 220 L CB -0.088 41.940 42.059 -0.053 0.000 1.138 220 L HN -0.060 nan 8.230 nan 0.000 0.487 221 V N 0.749 120.625 119.914 -0.064 0.000 2.515 221 V HA -0.201 3.920 4.120 0.001 0.000 0.250 221 V C 2.239 178.206 176.094 -0.211 0.000 1.058 221 V CA 1.960 64.223 62.300 -0.062 0.000 1.064 221 V CB -0.383 31.466 31.823 0.044 0.000 0.675 221 V HN 0.745 nan 8.190 nan 0.000 0.461 222 E N -0.754 119.151 120.200 -0.490 0.000 2.418 222 E HA -0.133 4.218 4.350 0.001 0.000 0.197 222 E C 1.206 177.351 176.600 -0.759 0.000 1.026 222 E CA 1.183 56.846 56.400 -1.228 0.000 0.862 222 E CB -0.378 28.201 29.700 -1.869 0.000 0.799 222 E HN 0.681 nan 8.360 nan 0.000 0.518 223 N N 0.581 119.065 118.700 -0.359 0.000 2.251 223 N HA 0.097 4.838 4.740 0.001 0.000 0.217 223 N C 0.189 175.657 175.510 -0.070 0.000 1.124 223 N CA 0.568 53.513 53.050 -0.174 0.000 0.843 223 N CB 1.399 39.816 38.487 -0.116 0.000 1.024 223 N HN 0.367 nan 8.380 nan 0.000 0.501 224 G N 0.961 109.721 108.800 -0.066 0.000 2.203 224 G HA2 -0.217 3.744 3.960 0.001 0.000 0.231 224 G HA3 -0.217 3.744 3.960 0.001 0.000 0.231 224 G C 0.102 175.001 174.900 -0.002 0.000 1.058 224 G CA -0.052 45.049 45.100 0.001 0.000 0.781 224 G HN 0.476 nan 8.290 nan 0.000 0.496 225 A N 0.132 122.938 122.820 -0.022 0.000 2.450 225 A HA 0.515 4.836 4.320 0.001 0.000 0.255 225 A C 0.578 178.149 177.584 -0.022 0.000 1.096 225 A CA 0.440 52.461 52.037 -0.026 0.000 0.778 225 A CB 0.411 19.387 19.000 -0.040 0.000 1.031 225 A HN 0.596 nan 8.150 nan 0.000 0.494 226 D N 2.346 122.733 120.400 -0.021 0.000 2.412 226 D HA 0.128 4.769 4.640 0.001 0.000 0.257 226 D C 0.796 177.067 176.300 -0.048 0.000 1.217 226 D CA 0.174 54.162 54.000 -0.020 0.000 0.897 226 D CB 0.661 41.456 40.800 -0.008 0.000 1.132 226 D HN 0.127 nan 8.370 nan 0.000 0.493 227 V N 4.156 124.047 119.914 -0.039 0.000 3.646 227 V HA -0.025 4.096 4.120 0.001 0.000 0.277 227 V C 1.389 177.454 176.094 -0.049 0.000 1.274 227 V CA 0.629 62.897 62.300 -0.054 0.000 1.164 227 V CB -0.330 31.473 31.823 -0.035 0.000 0.926 227 V HN 0.529 nan 8.190 nan 0.000 0.442 228 Q N 0.176 119.957 119.800 -0.033 0.000 2.194 228 Q HA 0.404 4.745 4.340 0.001 0.000 0.214 228 Q C 0.929 176.929 176.000 -0.000 0.000 0.838 228 Q CA 0.078 55.873 55.803 -0.014 0.000 0.972 228 Q CB 0.934 29.671 28.738 -0.002 0.000 1.131 228 Q HN 0.535 nan 8.270 nan 0.000 0.498 229 A N 1.352 124.168 122.820 -0.008 0.000 2.545 229 A HA 0.421 4.742 4.320 0.001 0.000 0.253 229 A C 0.248 177.919 177.584 0.144 0.000 1.074 229 A CA 0.305 52.380 52.037 0.064 0.000 0.760 229 A CB 0.042 19.093 19.000 0.084 0.000 1.005 229 A HN 0.235 nan 8.150 nan 0.000 0.506 230 A N 3.234 126.099 122.820 0.075 0.000 2.302 230 A HA 0.573 4.894 4.320 0.001 0.000 0.295 230 A C 0.826 178.331 177.584 -0.133 0.000 1.235 230 A CA 0.157 52.198 52.037 0.007 0.000 0.876 230 A CB -0.081 18.909 19.000 -0.017 0.000 1.133 230 A HN 2.054 nan 8.150 nan 0.000 0.533 231 A N 3.187 125.777 122.820 -0.383 0.000 2.541 231 A HA 0.171 4.492 4.320 0.001 0.000 0.293 231 A C 0.936 178.138 177.584 -0.637 0.000 1.307 231 A CA -0.059 51.372 52.037 -1.011 0.000 0.978 231 A CB -0.599 17.293 19.000 -1.848 0.000 1.111 231 A HN 0.830 nan 8.150 nan 0.000 0.535 232 N N 2.363 120.878 118.700 -0.309 0.000 2.373 232 N HA 0.058 4.799 4.740 0.001 0.000 0.181 232 N C 1.002 176.551 175.510 0.064 0.000 1.082 232 N CA 0.849 53.855 53.050 -0.074 0.000 0.885 232 N CB 0.136 38.610 38.487 -0.021 0.000 0.977 232 N HN 0.665 nan 8.380 nan 0.000 0.462 233 G N -0.450 108.479 108.800 0.216 0.000 2.653 233 G HA2 0.002 3.963 3.960 0.001 0.000 0.265 233 G HA3 0.002 3.963 3.960 0.001 0.000 0.265 233 G C 0.456 175.487 174.900 0.220 0.000 1.237 233 G CA -0.306 44.968 45.100 0.290 0.000 0.946 233 G HN 0.108 nan 8.290 nan 0.000 0.522 234 D N -0.774 119.641 120.400 0.025 0.000 2.144 234 D HA -0.127 4.514 4.640 0.001 0.000 0.200 234 D C 1.966 178.165 176.300 -0.169 0.000 0.978 234 D CA 0.721 54.700 54.000 -0.035 0.000 0.833 234 D CB -0.104 40.714 40.800 0.029 0.000 0.961 234 D HN 0.356 nan 8.370 nan 0.000 0.470 235 F N 0.241 119.735 119.950 -0.760 0.000 2.192 235 F HA -0.271 4.257 4.527 0.001 0.000 0.301 235 F C 1.527 176.920 175.800 -0.678 0.000 1.079 235 F CA 1.291 58.691 58.000 -0.998 0.000 1.303 235 F CB -0.041 38.057 39.000 -1.504 0.000 1.024 235 F HN -0.111 nan 8.300 nan 0.000 0.494 236 F N -0.288 119.503 119.950 -0.265 0.000 2.656 236 F HA 0.191 4.718 4.527 0.001 0.000 0.291 236 F C 1.253 176.947 175.800 -0.177 0.000 1.122 236 F CA -0.078 57.755 58.000 -0.278 0.000 1.427 236 F CB -0.534 38.367 39.000 -0.164 0.000 1.125 236 F HN -0.355 nan 8.300 nan 0.000 0.583 237 K N 2.171 122.595 120.400 0.040 0.000 2.149 237 K HA 0.114 4.435 4.320 0.001 0.000 0.245 237 K C 0.176 176.762 176.600 -0.022 0.000 1.024 237 K CA -0.569 55.730 56.287 0.020 0.000 0.899 237 K CB 0.487 33.006 32.500 0.030 0.000 1.038 237 K HN -0.020 nan 8.250 nan 0.000 0.496 238 K N 1.872 122.268 120.400 -0.007 0.000 2.292 238 K HA 0.169 4.490 4.320 0.001 0.000 0.290 238 K C -1.194 175.403 176.600 -0.006 0.000 1.083 238 K CA -0.209 56.072 56.287 -0.011 0.000 0.918 238 K CB 0.750 33.249 32.500 -0.001 0.000 1.089 238 K HN 0.348 nan 8.250 nan 0.000 0.473 239 T N 3.226 117.774 114.554 -0.010 0.000 3.578 239 T HA 0.248 4.599 4.350 0.001 0.000 0.343 239 T C -1.104 173.598 174.700 0.002 0.000 1.126 239 T CA -1.032 61.070 62.100 0.002 0.000 1.092 239 T CB 1.349 70.225 68.868 0.014 0.000 1.160 239 T HN 0.430 nan 8.240 nan 0.000 0.469 248 G N 0.095 108.940 108.800 0.075 0.000 2.606 248 G HA2 0.473 4.434 3.960 0.001 0.000 0.252 248 G HA3 0.473 4.434 3.960 0.001 0.000 0.252 248 G C 0.423 175.360 174.900 0.061 0.000 1.206 248 G CA 0.829 45.972 45.100 0.072 0.000 0.861 248 G HN 1.259 nan 8.290 nan 0.000 0.561 249 E N -0.368 119.851 120.200 0.033 0.000 2.364 249 E HA 0.161 4.512 4.350 0.001 0.000 0.203 249 E C 0.485 177.092 176.600 0.012 0.000 0.888 249 E CA -0.175 56.207 56.400 -0.030 0.000 0.989 249 E CB 0.194 29.875 29.700 -0.032 0.000 0.985 249 E HN 0.363 nan 8.360 nan 0.000 0.499 250 L N 1.421 122.677 121.223 0.055 0.000 2.334 250 L HA 0.297 4.638 4.340 0.001 0.000 0.275 250 L C -1.847 175.057 176.870 0.057 0.000 1.036 250 L CA -2.108 52.773 54.840 0.069 0.000 0.807 250 L CB 1.218 43.298 42.059 0.034 0.000 1.231 250 L HN -0.092 nan 8.230 nan 0.000 0.438 251 P HA -0.227 nan 4.420 nan 0.000 0.217 251 P C 1.617 178.914 177.300 -0.004 0.000 1.151 251 P CA 1.297 64.340 63.100 -0.094 0.000 0.849 251 P CB 0.336 31.918 31.700 -0.198 0.000 0.787 252 L N -0.921 120.305 121.223 0.005 0.000 1.948 252 L HA -0.171 4.170 4.340 0.001 0.000 0.212 252 L C 2.252 179.149 176.870 0.044 0.000 1.074 252 L CA 1.957 56.812 54.840 0.025 0.000 0.753 252 L CB -0.933 41.136 42.059 0.017 0.000 0.888 252 L HN -0.038 nan 8.230 nan 0.000 0.432 253 S N -0.147 115.581 115.700 0.047 0.000 2.419 253 S HA -0.208 4.263 4.470 0.001 0.000 0.235 253 S C 1.632 176.280 174.600 0.080 0.000 1.019 253 S CA 1.370 59.607 58.200 0.061 0.000 0.982 253 S CB -0.300 62.937 63.200 0.061 0.000 0.789 253 S HN 0.289 nan 8.310 nan 0.000 0.490 254 L N 1.588 122.862 121.223 0.085 0.000 1.961 254 L HA -0.046 4.295 4.340 0.001 0.000 0.209 254 L C 2.484 179.415 176.870 0.101 0.000 1.075 254 L CA 2.013 56.917 54.840 0.106 0.000 0.749 254 L CB -1.054 41.088 42.059 0.139 0.000 0.890 254 L HN 0.244 nan 8.230 nan 0.000 0.433 255 A N -0.405 122.467 122.820 0.087 0.000 1.903 255 A HA -0.317 4.003 4.320 0.001 0.000 0.219 255 A C 2.424 180.069 177.584 0.101 0.000 1.191 255 A CA 2.627 54.715 52.037 0.084 0.000 0.638 255 A CB -1.478 17.567 19.000 0.076 0.000 0.823 255 A HN 0.661 nan 8.150 nan 0.000 0.451 256 A N -1.188 121.689 122.820 0.096 0.000 1.859 256 A HA -0.255 4.066 4.320 0.001 0.000 0.217 256 A C 2.355 180.040 177.584 0.168 0.000 1.198 256 A CA 1.957 54.058 52.037 0.108 0.000 0.629 256 A CB -1.401 17.643 19.000 0.074 0.000 0.830 256 A HN 0.673 nan 8.150 nan 0.000 0.446 257 C N -0.825 118.573 119.300 0.163 0.000 2.446 257 C HA -0.002 4.459 4.460 0.001 0.000 0.279 257 C C 2.596 177.750 174.990 0.274 0.000 1.366 257 C CA 1.329 60.483 59.018 0.228 0.000 1.763 257 C CB -1.329 26.507 27.740 0.159 0.000 1.929 257 C HN 0.684 nan 8.230 nan 0.000 0.509 258 T N 0.227 114.876 114.554 0.158 0.000 3.160 258 T HA -0.024 4.326 4.350 0.001 0.000 0.257 258 T C 0.608 175.317 174.700 0.016 0.000 1.147 258 T CA 0.356 62.496 62.100 0.067 0.000 1.064 258 T CB -0.667 68.230 68.868 0.049 0.000 0.949 258 T HN 0.739 nan 8.240 nan 0.000 0.526 259 N N 1.790 120.591 118.700 0.169 0.000 2.621 259 N HA -0.182 4.559 4.740 0.001 0.000 0.269 259 N C -0.768 174.787 175.510 0.075 0.000 1.154 259 N CA 0.220 53.367 53.050 0.162 0.000 0.696 259 N CB -0.408 37.969 38.487 -0.183 0.000 0.878 259 N HN 0.446 nan 8.380 nan 0.000 0.550 260 Q N 2.257 122.117 119.800 0.100 0.000 2.248 260 Q HA 0.103 4.444 4.340 0.001 0.000 0.324 260 Q C 1.371 177.414 176.000 0.071 0.000 0.867 260 Q CA -0.304 55.537 55.803 0.065 0.000 1.101 260 Q CB 0.468 29.240 28.738 0.058 0.000 1.328 260 Q HN 0.674 nan 8.270 nan 0.000 0.408 261 L N 0.813 122.083 121.223 0.079 0.000 2.034 261 L HA -0.304 4.036 4.340 0.001 0.000 0.217 261 L C 2.030 178.941 176.870 0.068 0.000 1.077 261 L CA 2.284 57.167 54.840 0.072 0.000 0.769 261 L CB -0.102 41.998 42.059 0.069 0.000 0.890 261 L HN 0.390 nan 8.230 nan 0.000 0.435 262 A N -0.211 122.642 122.820 0.056 0.000 2.032 262 A HA -0.217 4.104 4.320 0.001 0.000 0.221 262 A C 2.082 179.711 177.584 0.075 0.000 1.165 262 A CA 2.165 54.233 52.037 0.052 0.000 0.645 262 A CB -0.775 18.240 19.000 0.024 0.000 0.807 262 A HN 0.639 nan 8.150 nan 0.000 0.453 263 I N -1.246 119.370 120.570 0.076 0.000 2.731 263 I HA -0.088 4.083 4.170 0.001 0.000 0.260 263 I C 2.215 178.428 176.117 0.161 0.000 1.138 263 I CA 0.508 61.876 61.300 0.113 0.000 1.461 263 I CB -0.525 37.515 38.000 0.066 0.000 1.128 263 I HN 0.103 nan 8.210 nan 0.000 0.438 264 V N 1.806 121.786 119.914 0.109 0.000 2.252 264 V HA -0.331 3.790 4.120 0.001 0.000 0.249 264 V C 2.520 178.665 176.094 0.086 0.000 1.056 264 V CA 2.045 64.397 62.300 0.087 0.000 1.022 264 V CB -0.825 31.038 31.823 0.066 0.000 0.641 264 V HN 0.380 nan 8.190 nan 0.000 0.445 265 K N -0.733 119.722 120.400 0.090 0.000 2.020 265 K HA -0.259 4.062 4.320 0.001 0.000 0.212 265 K C 2.079 178.740 176.600 0.103 0.000 1.050 265 K CA 2.307 58.642 56.287 0.080 0.000 0.929 265 K CB -0.509 32.040 32.500 0.082 0.000 0.714 265 K HN 0.455 nan 8.250 nan 0.000 0.443 266 F N 1.698 121.659 119.950 0.019 0.000 2.192 266 F HA -0.237 4.290 4.527 0.001 0.000 0.301 266 F C 1.670 177.488 175.800 0.030 0.000 1.079 266 F CA 1.254 59.270 58.000 0.028 0.000 1.303 266 F CB 0.001 39.015 39.000 0.024 0.000 1.024 266 F HN -0.047 nan 8.300 nan 0.000 0.494 267 L N -0.429 120.806 121.223 0.020 0.000 2.007 267 L HA -0.212 4.129 4.340 0.001 0.000 0.205 267 L C 2.403 179.208 176.870 -0.108 0.000 1.073 267 L CA 1.278 56.081 54.840 -0.061 0.000 0.744 267 L CB -0.860 41.219 42.059 0.034 0.000 0.898 267 L HN 0.161 nan 8.230 nan 0.000 0.435 268 L N -0.753 120.436 121.223 -0.056 0.000 1.988 268 L HA -0.189 4.152 4.340 0.001 0.000 0.207 268 L C 2.094 178.912 176.870 -0.086 0.000 1.071 268 L CA 1.205 56.013 54.840 -0.054 0.000 0.744 268 L CB -0.563 41.480 42.059 -0.027 0.000 0.893 268 L HN 0.290 nan 8.230 nan 0.000 0.433 269 Q N 0.719 120.469 119.800 -0.085 0.000 2.408 269 Q HA -0.016 4.325 4.340 0.001 0.000 0.214 269 Q C 0.100 176.019 176.000 -0.134 0.000 0.957 269 Q CA -0.135 55.616 55.803 -0.087 0.000 0.965 269 Q CB -0.614 28.098 28.738 -0.043 0.000 0.991 269 Q HN 0.376 nan 8.270 nan 0.000 0.505 270 N N 0.539 119.124 118.700 -0.192 0.000 2.520 270 N HA -0.017 4.724 4.740 0.001 0.000 0.273 270 N C 0.860 176.287 175.510 -0.138 0.000 1.155 270 N CA 0.011 52.906 53.050 -0.258 0.000 0.967 270 N CB 1.013 39.304 38.487 -0.326 0.000 1.092 270 N HN 0.139 nan 8.380 nan 0.000 0.457 271 S N 2.808 118.440 115.700 -0.113 0.000 2.436 271 S HA -0.029 4.442 4.470 0.001 0.000 0.228 271 S C 1.266 175.735 174.600 -0.219 0.000 1.014 271 S CA 0.145 58.235 58.200 -0.183 0.000 0.950 271 S CB -0.220 62.822 63.200 -0.262 0.000 0.784 271 S HN 0.716 nan 8.310 nan 0.000 0.504 272 W N 1.489 122.722 121.300 -0.111 0.000 2.525 272 W HA 0.430 5.090 4.660 0.000 0.000 0.288 272 W C 1.352 177.827 176.519 -0.074 0.000 1.200 272 W CA -0.064 57.238 57.345 -0.072 0.000 1.349 272 W CB 0.182 29.614 29.460 -0.048 0.000 1.102 272 W HN 0.302 nan 8.180 nan 0.000 0.558 273 Q N 0.778 120.649 119.800 0.118 0.000 2.418 273 Q HA 0.169 4.510 4.340 0.001 0.000 0.240 273 Q C -2.811 173.175 176.000 -0.022 0.000 0.859 273 Q CA -1.707 54.120 55.803 0.040 0.000 0.916 273 Q CB 2.044 30.814 28.738 0.054 0.000 1.448 273 Q HN -0.280 nan 8.270 nan 0.000 0.439 274 P HA 0.156 nan 4.420 nan 0.000 0.276 274 P C -0.739 176.547 177.300 -0.023 0.000 1.235 274 P CA -0.001 63.074 63.100 -0.042 0.000 0.772 274 P CB 1.117 32.798 31.700 -0.032 0.000 0.871 275 A N 3.036 125.837 122.820 -0.030 0.000 2.477 275 A HA 0.109 4.430 4.320 0.001 0.000 0.246 275 A C 0.461 178.051 177.584 0.011 0.000 1.078 275 A CA -0.188 51.841 52.037 -0.012 0.000 0.770 275 A CB -0.303 18.688 19.000 -0.014 0.000 1.011 275 A HN 0.539 nan 8.150 nan 0.000 0.494 276 D N 2.424 122.834 120.400 0.016 0.000 2.344 276 D HA 0.055 4.696 4.640 0.001 0.000 0.253 276 D C 0.865 177.180 176.300 0.024 0.000 1.255 276 D CA -0.269 53.749 54.000 0.028 0.000 0.894 276 D CB 0.316 41.125 40.800 0.015 0.000 1.067 276 D HN 0.412 nan 8.370 nan 0.000 0.492 277 I N 3.152 123.748 120.570 0.042 0.000 2.567 277 I HA -0.180 3.990 4.170 0.001 0.000 0.257 277 I C 1.308 177.427 176.117 0.004 0.000 1.184 277 I CA 1.286 62.602 61.300 0.027 0.000 1.451 277 I CB 0.097 38.129 38.000 0.052 0.000 1.089 277 I HN 0.376 nan 8.210 nan 0.000 0.441 278 S N 0.196 115.893 115.700 -0.005 0.000 2.561 278 S HA 0.631 5.102 4.470 0.001 0.000 0.245 278 S C 0.679 175.278 174.600 -0.001 0.000 1.001 278 S CA -0.269 57.921 58.200 -0.017 0.000 1.002 278 S CB -0.473 62.699 63.200 -0.048 0.000 0.805 278 S HN 0.390 nan 8.310 nan 0.000 0.458 279 A N 1.799 124.624 122.820 0.008 0.000 2.366 279 A HA 0.693 5.014 4.320 0.001 0.000 0.249 279 A C 0.346 177.947 177.584 0.029 0.000 1.084 279 A CA -0.544 51.502 52.037 0.014 0.000 0.794 279 A CB 0.392 19.400 19.000 0.013 0.000 1.034 279 A HN 0.643 nan 8.150 nan 0.000 0.491 280 R N 0.583 121.098 120.500 0.025 0.000 2.561 280 R HA 0.367 4.708 4.340 0.001 0.000 0.297 280 R C -0.997 175.312 176.300 0.015 0.000 0.969 280 R CA -0.772 55.346 56.100 0.029 0.000 0.879 280 R CB 1.621 31.936 30.300 0.024 0.000 1.178 280 R HN 0.909 nan 8.270 nan 0.000 0.445 281 D N 0.923 121.331 120.400 0.013 0.000 2.398 281 D HA 0.000 4.641 4.640 0.001 0.000 0.264 281 D C -0.011 176.285 176.300 -0.007 0.000 1.263 281 D CA -0.445 53.556 54.000 0.002 0.000 1.037 281 D CB 0.210 41.012 40.800 0.003 0.000 1.101 281 D HN 0.207 nan 8.370 nan 0.000 0.551 282 S N -1.521 114.174 115.700 -0.009 0.000 2.549 282 S HA 0.272 4.742 4.470 0.001 0.000 0.283 282 S C 0.470 175.059 174.600 -0.018 0.000 1.320 282 S CA -0.162 58.032 58.200 -0.011 0.000 1.058 282 S CB -0.489 62.708 63.200 -0.006 0.000 0.882 282 S HN 0.653 nan 8.310 nan 0.000 0.498 283 V N 3.323 123.221 119.914 -0.026 0.000 5.065 283 V HA -0.218 3.902 4.120 0.001 0.000 0.287 283 V C 1.176 177.224 176.094 -0.077 0.000 0.392 283 V CA 0.733 63.006 62.300 -0.045 0.000 0.766 283 V CB -2.520 29.279 31.823 -0.040 0.000 0.671 283 V HN 1.584 nan 8.190 nan 0.000 1.405 284 G N 0.669 109.435 108.800 -0.057 0.000 2.449 284 G HA2 -0.333 3.627 3.960 0.001 0.000 0.304 284 G HA3 -0.333 3.627 3.960 0.001 0.000 0.304 284 G C 0.009 174.849 174.900 -0.100 0.000 0.962 284 G CA 0.945 46.008 45.100 -0.061 0.000 0.943 284 G HN 0.742 nan 8.290 nan 0.000 0.514 285 N N 0.431 119.088 118.700 -0.073 0.000 2.426 285 N HA 0.497 5.237 4.740 0.001 0.000 0.275 285 N C 0.997 176.593 175.510 0.143 0.000 1.019 285 N CA 0.378 53.409 53.050 -0.032 0.000 0.941 285 N CB 1.324 39.797 38.487 -0.024 0.000 1.123 285 N HN 0.477 nan 8.380 nan 0.000 0.486 286 T N -1.914 112.846 114.554 0.343 0.000 2.793 286 T HA 0.188 4.538 4.350 0.001 0.000 0.299 286 T C 1.589 176.364 174.700 0.125 0.000 1.038 286 T CA -0.590 61.617 62.100 0.179 0.000 0.948 286 T CB 0.070 69.008 68.868 0.115 0.000 1.231 286 T HN 0.064 nan 8.240 nan 0.000 0.538 287 V N 0.712 120.655 119.914 0.048 0.000 2.515 287 V HA -0.053 4.068 4.120 0.001 0.000 0.250 287 V C 2.579 178.694 176.094 0.035 0.000 1.058 287 V CA 1.317 63.638 62.300 0.034 0.000 1.064 287 V CB -1.359 30.463 31.823 -0.002 0.000 0.675 287 V HN 0.689 nan 8.190 nan 0.000 0.461 288 L N -1.143 120.070 121.223 -0.016 0.000 2.023 288 L HA -0.081 4.260 4.340 0.001 0.000 0.205 288 L C 2.752 179.703 176.870 0.136 0.000 1.073 288 L CA 1.467 56.333 54.840 0.043 0.000 0.745 288 L CB -1.080 40.914 42.059 -0.109 0.000 0.900 288 L HN 0.311 nan 8.230 nan 0.000 0.435 289 H N 0.570 119.709 119.070 0.115 0.000 2.265 289 H HA -0.240 4.317 4.556 0.001 0.000 0.293 289 H C 2.333 177.701 175.328 0.067 0.000 1.089 289 H CA 1.879 57.975 56.048 0.080 0.000 1.244 289 H CB -0.491 29.301 29.762 0.050 0.000 1.355 289 H HN 0.387 nan 8.280 nan 0.000 0.485 290 A N 1.083 124.022 122.820 0.198 0.000 1.903 290 A HA -0.197 4.123 4.320 0.001 0.000 0.219 290 A C 2.891 180.535 177.584 0.101 0.000 1.191 290 A CA 1.900 54.012 52.037 0.124 0.000 0.638 290 A CB -1.102 17.959 19.000 0.101 0.000 0.823 290 A HN 0.315 nan 8.150 nan 0.000 0.451 291 L N -0.816 120.467 121.223 0.101 0.000 2.017 291 L HA -0.183 4.157 4.340 0.001 0.000 0.208 291 L C 2.584 179.466 176.870 0.021 0.000 1.073 291 L CA 1.346 56.219 54.840 0.055 0.000 0.745 291 L CB -0.600 41.517 42.059 0.098 0.000 0.894 291 L HN 0.269 nan 8.230 nan 0.000 0.432 292 V N -0.382 119.561 119.914 0.049 0.000 2.287 292 V HA -0.306 3.815 4.120 0.001 0.000 0.248 292 V C 2.442 178.552 176.094 0.026 0.000 1.053 292 V CA 1.944 64.249 62.300 0.007 0.000 1.027 292 V CB -0.492 31.351 31.823 0.034 0.000 0.646 292 V HN 0.408 nan 8.190 nan 0.000 0.447 293 E N -0.330 119.906 120.200 0.061 0.000 2.331 293 E HA -0.150 4.200 4.350 0.001 0.000 0.199 293 E C 1.702 178.329 176.600 0.045 0.000 1.008 293 E CA 0.907 57.339 56.400 0.053 0.000 0.843 293 E CB -0.090 29.649 29.700 0.065 0.000 0.761 293 E HN 0.460 nan 8.360 nan 0.000 0.507 294 V N -0.399 119.543 119.914 0.047 0.000 3.661 294 V HA 0.286 4.407 4.120 0.001 0.000 0.271 294 V C 0.666 176.797 176.094 0.060 0.000 1.315 294 V CA 0.477 62.817 62.300 0.067 0.000 1.072 294 V CB 0.159 32.047 31.823 0.109 0.000 0.830 294 V HN 0.248 nan 8.190 nan 0.000 0.443 295 A N 1.822 124.649 122.820 0.013 0.000 2.476 295 A HA 0.243 4.563 4.320 0.001 0.000 0.275 295 A C 0.709 178.303 177.584 0.017 0.000 1.133 295 A CA 0.404 52.438 52.037 -0.004 0.000 0.797 295 A CB -0.302 18.666 19.000 -0.054 0.000 1.081 295 A HN 0.593 nan 8.150 nan 0.000 0.510 296 D N 1.302 121.725 120.400 0.038 0.000 2.402 296 D HA 0.055 4.695 4.640 0.001 0.000 0.216 296 D C 0.487 176.801 176.300 0.022 0.000 1.128 296 D CA -0.056 53.963 54.000 0.031 0.000 0.833 296 D CB -0.180 40.644 40.800 0.041 0.000 0.971 296 D HN 0.524 nan 8.370 nan 0.000 0.503 297 N N -0.909 117.800 118.700 0.015 0.000 2.965 297 N HA -0.145 4.596 4.740 0.001 0.000 0.232 297 N C -0.627 174.891 175.510 0.014 0.000 0.913 297 N CA 1.304 54.359 53.050 0.008 0.000 0.981 297 N CB -1.729 36.761 38.487 0.005 0.000 1.077 297 N HN 0.366 nan 8.380 nan 0.000 0.589 298 T N 1.141 115.710 114.554 0.025 0.000 2.940 298 T HA 0.241 4.591 4.350 0.001 0.000 0.309 298 T C 2.294 177.010 174.700 0.026 0.000 1.056 298 T CA 0.229 62.345 62.100 0.026 0.000 1.137 298 T CB 1.407 70.295 68.868 0.034 0.000 0.976 298 T HN 0.145 nan 8.240 nan 0.000 0.547 299 V N 1.023 120.948 119.914 0.019 0.000 2.233 299 V HA -0.324 3.796 4.120 0.001 0.000 0.256 299 V C 1.918 178.029 176.094 0.029 0.000 1.069 299 V CA 2.369 64.679 62.300 0.017 0.000 1.054 299 V CB -1.083 30.748 31.823 0.014 0.000 0.664 299 V HN 0.768 nan 8.190 nan 0.000 0.453 300 D N 0.203 120.626 120.400 0.037 0.000 2.178 300 D HA -0.123 4.517 4.640 0.001 0.000 0.201 300 D C 2.204 178.577 176.300 0.121 0.000 0.980 300 D CA 1.406 55.440 54.000 0.057 0.000 0.842 300 D CB -0.510 40.310 40.800 0.033 0.000 0.948 300 D HN 0.687 nan 8.370 nan 0.000 0.472 301 N N 0.127 118.903 118.700 0.127 0.000 2.109 301 N HA -0.124 4.617 4.740 0.001 0.000 0.188 301 N C 1.446 177.045 175.510 0.147 0.000 1.034 301 N CA 1.502 54.692 53.050 0.234 0.000 0.846 301 N CB -0.035 38.548 38.487 0.159 0.000 1.010 301 N HN 0.020 nan 8.380 nan 0.000 0.425 302 T N 1.472 116.045 114.554 0.033 0.000 2.665 302 T HA -0.191 4.160 4.350 0.001 0.000 0.268 302 T C 1.798 176.435 174.700 -0.105 0.000 1.035 302 T CA 1.779 63.845 62.100 -0.057 0.000 1.151 302 T CB -0.330 68.511 68.868 -0.045 0.000 0.862 302 T HN 0.295 nan 8.240 nan 0.000 0.438 303 K N 1.378 121.755 120.400 -0.039 0.000 2.015 303 K HA -0.198 4.122 4.320 0.001 0.000 0.220 303 K C 1.903 178.478 176.600 -0.041 0.000 1.055 303 K CA 2.139 58.401 56.287 -0.043 0.000 0.951 303 K CB -1.029 31.483 32.500 0.019 0.000 0.725 303 K HN 0.428 nan 8.250 nan 0.000 0.449 304 F N 0.347 120.259 119.950 -0.064 0.000 2.095 304 F HA -0.141 4.386 4.527 0.001 0.000 0.298 304 F C 1.652 177.424 175.800 -0.046 0.000 1.104 304 F CA 1.725 59.698 58.000 -0.046 0.000 1.232 304 F CB -0.811 38.174 39.000 -0.024 0.000 0.987 304 F HN -0.070 nan 8.300 nan 0.000 0.475 305 V N 0.665 119.964 119.914 -1.026 0.000 2.261 305 V HA -0.298 3.822 4.120 0.001 0.000 0.246 305 V C 2.479 178.310 176.094 -0.437 0.000 1.047 305 V CA 2.402 64.162 62.300 -0.901 0.000 1.015 305 V CB -1.433 30.030 31.823 -0.600 0.000 0.642 305 V HN 0.525 nan 8.190 nan 0.000 0.446 306 T N 0.109 114.405 114.554 -0.428 0.000 2.592 306 T HA -0.189 4.162 4.350 0.001 0.000 0.267 306 T C 1.275 175.715 174.700 -0.433 0.000 1.060 306 T CA 1.753 63.477 62.100 -0.626 0.000 1.167 306 T CB -0.211 68.180 68.868 -0.794 0.000 0.863 306 T HN 0.496 nan 8.240 nan 0.000 0.431 310 N N 1.523 120.378 118.700 0.259 0.000 2.027 310 N HA -0.260 4.481 4.740 0.001 0.000 0.200 310 N C 1.638 177.180 175.510 0.053 0.000 1.042 310 N CA 2.441 55.613 53.050 0.204 0.000 0.871 310 N CB -0.350 38.279 38.487 0.235 0.000 1.063 310 N HN 0.478 nan 8.380 nan 0.000 0.438 311 E N -0.072 120.149 120.200 0.037 0.000 2.136 311 E HA -0.174 4.177 4.350 0.001 0.000 0.202 311 E C 1.974 178.562 176.600 -0.020 0.000 1.019 311 E CA 1.229 57.637 56.400 0.012 0.000 0.819 311 E CB -0.496 29.217 29.700 0.022 0.000 0.739 311 E HN 0.451 nan 8.360 nan 0.000 0.458 312 I N 0.059 120.596 120.570 -0.056 0.000 2.142 312 I HA -0.246 3.925 4.170 0.001 0.000 0.240 312 I C 2.410 178.459 176.117 -0.114 0.000 1.078 312 I CA 1.118 62.361 61.300 -0.094 0.000 1.343 312 I CB -0.941 36.971 38.000 -0.147 0.000 1.046 312 I HN 0.237 nan 8.210 nan 0.000 0.405 313 L N 0.084 121.212 121.223 -0.159 0.000 2.187 313 L HA -0.220 4.121 4.340 0.001 0.000 0.213 313 L C 2.499 179.324 176.870 -0.074 0.000 1.100 313 L CA 1.124 55.882 54.840 -0.137 0.000 0.765 313 L CB -0.258 41.712 42.059 -0.150 0.000 0.904 313 L HN 0.181 nan 8.230 nan 0.000 0.437 314 I N -1.103 119.439 120.570 -0.047 0.000 2.202 314 I HA -0.284 3.887 4.170 0.001 0.000 0.242 314 I C 2.051 178.150 176.117 -0.030 0.000 1.091 314 I CA 0.788 62.071 61.300 -0.029 0.000 1.368 314 I CB -0.125 37.870 38.000 -0.008 0.000 1.058 314 I HN 0.170 nan 8.210 nan 0.000 0.410 315 L N 0.695 121.900 121.223 -0.030 0.000 2.362 315 L HA -0.067 4.274 4.340 0.001 0.000 0.219 315 L C 2.404 179.256 176.870 -0.029 0.000 1.134 315 L CA 1.445 56.268 54.840 -0.029 0.000 0.807 315 L CB -1.850 40.194 42.059 -0.024 0.000 0.927 315 L HN 0.226 nan 8.230 nan 0.000 0.447 316 G N -1.600 107.180 108.800 -0.035 0.000 2.776 316 G HA2 0.035 3.996 3.960 0.001 0.000 0.209 316 G HA3 0.035 3.996 3.960 0.001 0.000 0.209 316 G C 1.494 176.386 174.900 -0.014 0.000 1.145 316 G CA 0.809 45.896 45.100 -0.022 0.000 0.791 316 G HN 0.478 nan 8.290 nan 0.000 0.530 317 A N 0.968 123.773 122.820 -0.026 0.000 1.919 317 A HA 0.297 4.618 4.320 0.001 0.000 0.211 317 A C 2.164 179.731 177.584 -0.028 0.000 1.310 317 A CA 1.225 53.247 52.037 -0.025 0.000 0.651 317 A CB -0.127 18.855 19.000 -0.031 0.000 0.996 317 A HN 0.224 nan 8.150 nan 0.000 0.479 318 K N -0.287 120.091 120.400 -0.037 0.000 2.113 318 K HA -0.101 4.220 4.320 0.001 0.000 0.208 318 K C 1.578 178.127 176.600 -0.084 0.000 1.047 318 K CA 1.411 57.668 56.287 -0.050 0.000 0.928 318 K CB -0.185 32.288 32.500 -0.044 0.000 0.716 318 K HN 0.272 nan 8.250 nan 0.000 0.446 319 L N -0.637 120.522 121.223 -0.107 0.000 2.316 319 L HA 0.056 4.397 4.340 0.001 0.000 0.207 319 L C 0.510 177.139 176.870 -0.402 0.000 1.070 319 L CA 1.325 56.026 54.840 -0.231 0.000 0.820 319 L CB -0.399 41.539 42.059 -0.202 0.000 0.992 319 L HN 0.208 nan 8.230 nan 0.000 0.466 320 H N 0.332 119.383 119.070 -0.032 0.000 2.808 320 H HA 0.242 4.798 4.556 0.001 0.000 0.268 320 H C -1.755 173.554 175.328 -0.032 0.000 1.306 320 H CA -1.241 54.789 56.048 -0.030 0.000 1.565 320 H CB 1.545 31.289 29.762 -0.030 0.000 1.632 320 H HN -0.019 nan 8.280 nan 0.000 0.525 321 P HA -0.063 nan 4.420 nan 0.000 0.242 321 P C 1.392 178.712 177.300 0.032 0.000 1.197 321 P CA 0.722 63.840 63.100 0.030 0.000 0.765 321 P CB 0.393 32.099 31.700 0.010 0.000 0.936 322 T N -1.638 112.951 114.554 0.058 0.000 3.044 322 T HA 0.111 4.462 4.350 0.001 0.000 0.255 322 T C 0.757 175.456 174.700 -0.002 0.000 1.073 322 T CA -0.140 61.977 62.100 0.029 0.000 1.125 322 T CB -0.472 68.419 68.868 0.039 0.000 0.908 322 T HN -0.070 nan 8.240 nan 0.000 0.480 323 L N 2.471 123.690 121.223 -0.005 0.000 2.410 323 L HA 0.293 4.634 4.340 0.001 0.000 0.273 323 L C 0.670 177.520 176.870 -0.034 0.000 1.152 323 L CA -0.018 54.793 54.840 -0.049 0.000 0.855 323 L CB 0.612 42.624 42.059 -0.078 0.000 1.129 323 L HN 0.039 nan 8.230 nan 0.000 0.463 324 K N 3.853 124.230 120.400 -0.039 0.000 2.758 324 K HA 0.063 4.384 4.320 0.001 0.000 0.250 324 K C 1.047 177.626 176.600 -0.036 0.000 1.268 324 K CA -0.278 55.991 56.287 -0.031 0.000 1.228 324 K CB 0.255 32.742 32.500 -0.021 0.000 1.715 324 K HN 0.513 nan 8.250 nan 0.000 0.334 325 L N 1.188 122.382 121.223 -0.049 0.000 2.131 325 L HA -0.145 4.195 4.340 0.001 0.000 0.210 325 L C 1.837 178.662 176.870 -0.074 0.000 1.092 325 L CA 1.838 56.639 54.840 -0.065 0.000 0.759 325 L CB -0.064 41.945 42.059 -0.084 0.000 0.903 325 L HN 0.397 nan 8.230 nan 0.000 0.435 326 E N -0.292 119.871 120.200 -0.061 0.000 2.338 326 E HA -0.181 4.170 4.350 0.001 0.000 0.197 326 E C 1.716 178.301 176.600 -0.025 0.000 1.007 326 E CA 1.025 57.400 56.400 -0.041 0.000 0.849 326 E CB 0.066 29.755 29.700 -0.017 0.000 0.774 326 E HN 0.602 nan 8.360 nan 0.000 0.506 327 E N -0.441 119.747 120.200 -0.019 0.000 2.476 327 E HA 0.069 4.420 4.350 0.001 0.000 0.199 327 E C -0.103 176.510 176.600 0.021 0.000 1.021 327 E CA -0.318 56.083 56.400 0.002 0.000 0.907 327 E CB 0.460 30.161 29.700 0.002 0.000 0.974 327 E HN 0.198 nan 8.360 nan 0.000 0.489 328 I N 2.776 123.359 120.570 0.020 0.000 2.815 328 I HA -0.040 4.130 4.170 0.001 0.000 0.291 328 I C 0.835 177.051 176.117 0.165 0.000 1.209 328 I CA 0.722 62.063 61.300 0.069 0.000 1.431 328 I CB -0.139 37.903 38.000 0.070 0.000 1.351 328 I HN -0.043 nan 8.210 nan 0.000 0.585 329 T N 3.293 117.931 114.554 0.140 0.000 2.824 329 T HA 0.410 4.761 4.350 0.001 0.000 0.280 329 T C 0.149 174.886 174.700 0.062 0.000 0.995 329 T CA -1.075 61.106 62.100 0.135 0.000 1.009 329 T CB 1.828 70.733 68.868 0.061 0.000 0.955 329 T HN 0.630 nan 8.240 nan 0.000 0.452 330 N N 2.576 121.224 118.700 -0.087 0.000 2.328 330 N HA 0.146 4.886 4.740 0.001 0.000 0.277 330 N C 0.993 176.441 175.510 -0.104 0.000 1.286 330 N CA -0.818 52.095 53.050 -0.227 0.000 0.949 330 N CB 0.446 38.622 38.487 -0.518 0.000 1.136 330 N HN 0.613 nan 8.380 nan 0.000 0.550 331 R N -0.653 119.789 120.500 -0.097 0.000 2.189 331 R HA 0.021 4.362 4.340 0.001 0.000 0.223 331 R C 1.507 177.781 176.300 -0.042 0.000 1.092 331 R CA 0.934 57.002 56.100 -0.053 0.000 0.989 331 R CB -0.020 30.254 30.300 -0.044 0.000 0.876 331 R HN 0.565 nan 8.270 nan 0.000 0.457 332 K N -0.912 119.456 120.400 -0.054 0.000 2.228 332 K HA 0.005 4.326 4.320 0.001 0.000 0.202 332 K C 1.035 177.623 176.600 -0.020 0.000 1.051 332 K CA 1.042 57.309 56.287 -0.033 0.000 0.960 332 K CB 0.427 32.907 32.500 -0.033 0.000 0.743 332 K HN 0.375 nan 8.250 nan 0.000 0.458 333 G N 1.364 110.150 108.800 -0.024 0.000 2.135 333 G HA2 -0.178 3.783 3.960 0.001 0.000 0.183 333 G HA3 -0.178 3.783 3.960 0.001 0.000 0.183 333 G C -0.197 174.717 174.900 0.024 0.000 1.004 333 G CA -0.403 44.698 45.100 0.001 0.000 0.677 333 G HN 0.081 nan 8.290 nan 0.000 0.512 334 L N 1.663 122.904 121.223 0.029 0.000 2.325 334 L HA 0.657 4.998 4.340 0.001 0.000 0.279 334 L C 1.421 178.412 176.870 0.201 0.000 1.054 334 L CA -0.393 54.497 54.840 0.084 0.000 0.804 334 L CB 1.510 43.613 42.059 0.073 0.000 1.200 334 L HN 0.360 nan 8.230 nan 0.000 0.436 335 T N -1.109 113.543 114.554 0.163 0.000 2.868 335 T HA 0.200 4.551 4.350 0.001 0.000 0.292 335 T C -1.875 172.927 174.700 0.171 0.000 1.028 335 T CA -1.501 60.694 62.100 0.157 0.000 1.059 335 T CB 1.167 70.074 68.868 0.065 0.000 0.991 335 T HN 0.347 nan 8.240 nan 0.000 0.531 336 P HA -0.081 nan 4.420 nan 0.000 0.216 336 P C 1.633 178.949 177.300 0.027 0.000 1.150 336 P CA 0.492 63.540 63.100 -0.088 0.000 0.843 336 P CB -0.046 31.565 31.700 -0.149 0.000 0.787 337 L N -0.341 120.895 121.223 0.022 0.000 2.005 337 L HA -0.091 4.250 4.340 0.001 0.000 0.207 337 L C 2.296 179.179 176.870 0.021 0.000 1.072 337 L CA 2.145 56.988 54.840 0.005 0.000 0.744 337 L CB -1.433 40.628 42.059 0.005 0.000 0.895 337 L HN -0.117 nan 8.230 nan 0.000 0.433 338 A N -0.589 122.257 122.820 0.042 0.000 1.978 338 A HA -0.218 4.103 4.320 0.001 0.000 0.220 338 A C 2.343 179.956 177.584 0.050 0.000 1.170 338 A CA 2.058 54.121 52.037 0.043 0.000 0.636 338 A CB -0.970 18.062 19.000 0.052 0.000 0.810 338 A HN 0.564 nan 8.150 nan 0.000 0.448 339 L N -0.819 120.452 121.223 0.080 0.000 1.973 339 L HA -0.168 4.173 4.340 0.001 0.000 0.208 339 L C 3.005 179.900 176.870 0.042 0.000 1.073 339 L CA 1.444 56.331 54.840 0.078 0.000 0.746 339 L CB -0.567 41.581 42.059 0.149 0.000 0.891 339 L HN 0.421 nan 8.230 nan 0.000 0.433 340 A N -0.138 122.698 122.820 0.026 0.000 1.927 340 A HA -0.323 3.998 4.320 0.001 0.000 0.220 340 A C 2.402 179.985 177.584 -0.002 0.000 1.185 340 A CA 2.163 54.198 52.037 -0.003 0.000 0.639 340 A CB -1.005 17.973 19.000 -0.037 0.000 0.820 340 A HN 0.626 nan 8.150 nan 0.000 0.451 341 A N 0.052 122.874 122.820 0.003 0.000 1.865 341 A HA -0.150 4.171 4.320 0.001 0.000 0.217 341 A C 2.580 180.168 177.584 0.006 0.000 1.191 341 A CA 2.837 54.876 52.037 0.003 0.000 0.623 341 A CB -1.028 17.976 19.000 0.006 0.000 0.826 341 A HN 1.090 nan 8.150 nan 0.000 0.444 342 S N -1.618 114.088 115.700 0.011 0.000 2.362 342 S HA -0.072 4.399 4.470 0.001 0.000 0.221 342 S C 2.077 176.682 174.600 0.009 0.000 1.032 342 S CA 1.326 59.532 58.200 0.010 0.000 0.973 342 S CB -0.810 62.398 63.200 0.012 0.000 0.849 342 S HN 0.394 nan 8.310 nan 0.000 0.465 343 S N 0.945 116.653 115.700 0.012 0.000 2.440 343 S HA 0.097 4.567 4.470 0.001 0.000 0.240 343 S C 1.496 176.099 174.600 0.005 0.000 1.014 343 S CA 1.138 59.344 58.200 0.011 0.000 0.980 343 S CB -1.237 61.972 63.200 0.015 0.000 0.775 343 S HN 1.431 nan 8.310 nan 0.000 0.499 344 G N 1.182 109.983 108.800 0.003 0.000 2.176 344 G HA2 -0.226 3.734 3.960 0.001 0.000 0.252 344 G HA3 -0.226 3.734 3.960 0.001 0.000 0.252 344 G C -0.118 174.780 174.900 -0.004 0.000 1.024 344 G CA 0.240 45.340 45.100 -0.000 0.000 0.755 344 G HN 0.488 nan 8.290 nan 0.000 0.507 345 K N 0.571 120.966 120.400 -0.008 0.000 2.307 345 K HA 0.395 4.716 4.320 0.001 0.000 0.240 345 K C 1.668 178.255 176.600 -0.023 0.000 1.214 345 K CA -0.478 55.800 56.287 -0.017 0.000 1.149 345 K CB 0.078 32.563 32.500 -0.025 0.000 1.668 345 K HN 0.409 nan 8.250 nan 0.000 0.314 346 I N 0.457 121.018 120.570 -0.014 0.000 2.208 346 I HA -0.269 3.902 4.170 0.001 0.000 0.245 346 I C 2.360 178.469 176.117 -0.014 0.000 1.097 346 I CA 1.533 62.825 61.300 -0.012 0.000 1.363 346 I CB -0.416 37.581 38.000 -0.006 0.000 1.051 346 I HN 0.559 nan 8.210 nan 0.000 0.413 347 G N 0.683 109.474 108.800 -0.015 0.000 2.553 347 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 347 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 347 G C 1.737 176.627 174.900 -0.017 0.000 1.195 347 G CA 1.278 46.370 45.100 -0.014 0.000 0.779 347 G HN 0.256 nan 8.290 nan 0.000 0.577 348 V N 0.997 120.882 119.914 -0.050 0.000 2.295 348 V HA -0.127 3.993 4.120 0.001 0.000 0.246 348 V C 2.757 178.811 176.094 -0.067 0.000 1.049 348 V CA 1.801 64.051 62.300 -0.084 0.000 1.024 348 V CB -0.391 31.336 31.823 -0.160 0.000 0.648 348 V HN 0.458 nan 8.190 nan 0.000 0.447 349 L N 0.420 121.604 121.223 -0.065 0.000 2.051 349 L HA -0.233 4.108 4.340 0.001 0.000 0.214 349 L C 2.414 179.261 176.870 -0.037 0.000 1.076 349 L CA 2.327 57.133 54.840 -0.057 0.000 0.758 349 L CB -0.535 41.502 42.059 -0.036 0.000 0.890 349 L HN 0.293 nan 8.230 nan 0.000 0.433 350 A N -1.027 121.786 122.820 -0.011 0.000 1.902 350 A HA -0.272 4.049 4.320 0.001 0.000 0.217 350 A C 2.138 179.730 177.584 0.014 0.000 1.181 350 A CA 1.699 53.737 52.037 0.002 0.000 0.623 350 A CB -1.117 17.893 19.000 0.017 0.000 0.818 350 A HN 0.690 nan 8.150 nan 0.000 0.443 351 Y N 0.817 121.068 120.300 -0.082 0.000 2.070 351 Y HA -0.240 4.311 4.550 0.001 0.000 0.279 351 Y C 2.056 177.912 175.900 -0.074 0.000 1.134 351 Y CA 1.852 59.905 58.100 -0.078 0.000 1.113 351 Y CB -0.510 37.886 38.460 -0.107 0.000 0.981 351 Y HN 0.271 nan 8.280 nan 0.000 0.487 352 I N 0.045 120.508 120.570 -0.178 0.000 2.113 352 I HA -0.431 3.740 4.170 0.001 0.000 0.242 352 I C 2.523 178.528 176.117 -0.187 0.000 1.057 352 I CA 1.999 63.169 61.300 -0.217 0.000 1.314 352 I CB -0.799 37.103 38.000 -0.164 0.000 1.022 352 I HN 0.321 nan 8.210 nan 0.000 0.408 353 L N -0.115 121.033 121.223 -0.125 0.000 2.046 353 L HA -0.251 4.090 4.340 0.001 0.000 0.208 353 L C 2.782 179.587 176.870 -0.107 0.000 1.077 353 L CA 1.486 56.274 54.840 -0.087 0.000 0.747 353 L CB -0.645 41.383 42.059 -0.052 0.000 0.896 353 L HN 0.427 nan 8.230 nan 0.000 0.432 354 Q N 0.375 120.091 119.800 -0.140 0.000 2.016 354 Q HA -0.252 4.088 4.340 0.001 0.000 0.200 354 Q C 2.421 178.318 176.000 -0.173 0.000 0.978 354 Q CA 1.469 57.197 55.803 -0.124 0.000 0.833 354 Q CB -0.167 28.518 28.738 -0.087 0.000 0.895 354 Q HN 0.318 nan 8.270 nan 0.000 0.427 355 R N 0.973 121.256 120.500 -0.361 0.000 2.091 355 R HA -0.188 4.153 4.340 0.001 0.000 0.238 355 R C 1.498 177.702 176.300 -0.159 0.000 1.136 355 R CA 1.844 57.750 56.100 -0.325 0.000 0.959 355 R CB -0.387 29.554 30.300 -0.598 0.000 0.856 355 R HN 0.333 nan 8.270 nan 0.000 0.437 356 E N 0.140 120.253 120.200 -0.146 0.000 2.526 356 E HA -0.060 4.291 4.350 0.001 0.000 0.205 356 E C -0.373 176.240 176.600 0.021 0.000 1.104 356 E CA 0.363 56.730 56.400 -0.055 0.000 0.899 356 E CB -0.063 29.610 29.700 -0.044 0.000 0.838 356 E HN 0.361 nan 8.360 nan 0.000 0.564 357 I N 0.495 121.078 120.570 0.022 0.000 2.447 357 I HA 0.152 4.323 4.170 0.001 0.000 0.287 357 I C -0.369 175.821 176.117 0.121 0.000 1.023 357 I CA -0.749 60.597 61.300 0.077 0.000 1.083 357 I CB 1.541 39.548 38.000 0.011 0.000 1.245 357 I HN 0.010 nan 8.210 nan 0.000 0.434 358 H N 6.095 125.145 119.070 -0.033 0.000 3.276 358 H HA 0.211 4.768 4.556 0.001 0.000 0.247 358 H C 0.834 176.147 175.328 -0.026 0.000 0.991 358 H CA 0.626 56.658 56.048 -0.028 0.000 1.431 358 H CB 0.079 29.830 29.762 -0.017 0.000 1.548 358 H HN 0.868 nan 8.280 nan 0.000 0.513 359 E N 0.000 120.241 120.200 0.068 0.000 2.725 359 E HA 0.000 4.351 4.350 0.001 0.000 0.291 359 E CA 0.000 56.420 56.400 0.034 0.000 0.976 359 E CB 0.000 29.728 29.700 0.047 0.000 0.812 359 E HN 0.000 nan 8.360 nan 0.000 0.440