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 1u54_1_B DATA FIRST_RESID 117 DATA SEQUENCE LTCLIGEKDL RLLEKLGDXX XGVVRRGEWD APSGKTVSVA VKCLXXXXXX DATA SEQUENCE XXEAMDDFIR EVNAMHSLDH RNLIRLYGVV LTPPMKMVTE LAPLGSLLDR DATA SEQUENCE LRKHQGHFLL GTLSRYAVQV AEGMGYLESK RFIHRDLAAR NLLLATRDLV DATA SEQUENCE KIGDFGLMRA LPQNDDHYVM QEHRKVPFAW CAPESLKTRT FSHASDTWMF DATA SEQUENCE GVTLWEMFTY GQEPWIGLNG SQILHKIDKE GERLPRPEDC PQDIYNVMVQ DATA SEQUENCE CWAHKPEDRP TFVALRDFLL EA 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 117 L HA 0.000 nan 4.340 nan 0.000 0.249 117 L C 0.000 176.965 176.870 0.159 0.000 1.165 117 L CA 0.000 54.916 54.840 0.126 0.000 0.813 117 L CB 0.000 42.133 42.059 0.124 0.000 0.961 118 T N -0.282 114.368 114.554 0.160 0.000 2.913 118 T HA 0.644 4.994 4.350 -0.001 0.000 0.297 118 T C 0.320 175.060 174.700 0.066 0.000 1.029 118 T CA -0.030 62.137 62.100 0.111 0.000 1.104 118 T CB 0.862 69.798 68.868 0.113 0.000 0.964 118 T HN 0.592 nan 8.240 nan 0.000 0.532 119 C N 1.183 120.497 119.300 0.024 0.000 3.285 119 C HA 0.648 5.108 4.460 -0.001 0.000 0.320 119 C C -0.313 174.665 174.990 -0.020 0.000 1.411 119 C CA -1.448 57.585 59.018 0.026 0.000 1.429 119 C CB 0.274 28.084 27.740 0.116 0.000 1.812 119 C HN 0.854 nan 8.230 nan 0.000 0.454 120 L N 1.763 122.993 121.223 0.012 0.000 2.278 120 L HA 0.423 4.763 4.340 -0.001 0.000 0.287 120 L C -0.563 176.335 176.870 0.047 0.000 1.072 120 L CA 0.187 55.035 54.840 0.013 0.000 0.819 120 L CB 0.221 42.292 42.059 0.020 0.000 1.176 120 L HN 0.547 nan 8.230 nan 0.000 0.435 121 I N 2.221 122.802 120.570 0.018 0.000 2.392 121 I HA 0.367 4.537 4.170 -0.001 0.000 0.295 121 I C 0.851 177.006 176.117 0.062 0.000 0.985 121 I CA -0.056 61.280 61.300 0.060 0.000 1.221 121 I CB 1.802 39.742 38.000 -0.100 0.000 1.366 121 I HN 0.524 nan 8.210 nan 0.000 0.467 122 G N 2.865 111.726 108.800 0.103 0.000 2.356 122 G HA2 0.180 4.140 3.960 -0.001 0.000 0.298 122 G HA3 0.180 4.140 3.960 -0.001 0.000 0.298 122 G C 0.568 175.512 174.900 0.074 0.000 1.145 122 G CA -0.225 44.920 45.100 0.074 0.000 0.850 122 G HN 0.697 nan 8.290 nan 0.000 0.487 123 E N 1.119 121.346 120.200 0.046 0.000 2.339 123 E HA -0.154 4.195 4.350 -0.001 0.000 0.201 123 E C 1.900 178.530 176.600 0.050 0.000 1.015 123 E CA 1.178 57.602 56.400 0.040 0.000 0.841 123 E CB 0.222 29.935 29.700 0.021 0.000 0.754 123 E HN 0.345 nan 8.360 nan 0.000 0.508 124 K N 0.357 120.789 120.400 0.053 0.000 2.361 124 K HA 0.022 4.342 4.320 -0.001 0.000 0.196 124 K C 0.586 177.227 176.600 0.068 0.000 1.039 124 K CA 0.781 57.098 56.287 0.050 0.000 1.001 124 K CB 0.137 32.659 32.500 0.036 0.000 0.795 124 K HN 0.221 nan 8.250 nan 0.000 0.495 125 D N -0.127 120.339 120.400 0.109 0.000 2.339 125 D HA -0.003 4.637 4.640 -0.001 0.000 0.217 125 D C -0.273 176.171 176.300 0.239 0.000 1.050 125 D CA 0.038 54.128 54.000 0.150 0.000 0.856 125 D CB 0.366 41.291 40.800 0.209 0.000 0.922 125 D HN -0.034 nan 8.370 nan 0.000 0.518 126 L N 1.036 122.366 121.223 0.178 0.000 2.406 126 L HA 0.336 4.676 4.340 -0.001 0.000 0.270 126 L C -0.971 175.958 176.870 0.098 0.000 0.982 126 L CA -0.497 54.447 54.840 0.173 0.000 0.843 126 L CB 1.551 43.686 42.059 0.128 0.000 1.225 126 L HN -0.324 nan 8.230 nan 0.000 0.412 127 R N 5.234 125.789 120.500 0.092 0.000 2.387 127 R HA 0.656 4.996 4.340 -0.001 0.000 0.314 127 R C -1.073 175.260 176.300 0.056 0.000 0.958 127 R CA -0.757 55.378 56.100 0.059 0.000 0.846 127 R CB 1.610 31.938 30.300 0.046 0.000 1.147 127 R HN 0.566 nan 8.270 nan 0.000 0.447 128 L N 3.961 125.209 121.223 0.042 0.000 2.379 128 L HA 0.538 4.878 4.340 -0.001 0.000 0.269 128 L C 0.113 177.001 176.870 0.030 0.000 1.084 128 L CA -0.407 54.455 54.840 0.036 0.000 0.802 128 L CB 0.731 42.806 42.059 0.027 0.000 1.175 128 L HN 0.450 nan 8.230 nan 0.000 0.448 129 L N -0.368 120.872 121.223 0.029 0.000 2.542 129 L HA 0.368 4.708 4.340 -0.001 0.000 0.239 129 L C -0.216 176.667 176.870 0.022 0.000 1.256 129 L CA -0.924 53.931 54.840 0.025 0.000 1.282 129 L CB 0.631 42.707 42.059 0.028 0.000 1.667 129 L HN 0.590 nan 8.230 nan 0.000 0.484 130 E N 1.576 121.789 120.200 0.021 0.000 2.438 130 E HA -0.005 4.345 4.350 -0.001 0.000 0.261 130 E C -1.034 175.577 176.600 0.018 0.000 1.103 130 E CA -0.018 56.393 56.400 0.018 0.000 0.959 130 E CB 0.371 30.081 29.700 0.018 0.000 0.958 130 E HN 0.300 nan 8.360 nan 0.000 0.447 131 K N 1.987 122.396 120.400 0.015 0.000 2.401 131 K HA 0.095 4.415 4.320 -0.001 0.000 0.278 131 K C 0.774 177.383 176.600 0.014 0.000 1.018 131 K CA -0.040 56.255 56.287 0.013 0.000 0.981 131 K CB 0.676 33.182 32.500 0.010 0.000 0.933 131 K HN 0.483 nan 8.250 nan 0.000 0.477 132 L N 0.977 122.208 121.223 0.013 0.000 2.537 132 L HA 0.227 4.567 4.340 -0.001 0.000 0.224 132 L C 0.949 177.823 176.870 0.006 0.000 1.065 132 L CA -0.004 54.843 54.840 0.012 0.000 0.860 132 L CB 0.629 42.696 42.059 0.015 0.000 1.086 132 L HN 0.864 nan 8.230 nan 0.000 0.482 133 G N -1.407 107.395 108.800 0.003 0.000 2.523 133 G HA2 0.355 4.315 3.960 -0.001 0.000 0.291 133 G HA3 0.355 4.315 3.960 -0.001 0.000 0.291 133 G C -2.191 172.707 174.900 -0.004 0.000 1.450 133 G CA -0.499 44.599 45.100 -0.003 0.000 0.790 133 G HN -0.212 nan 8.290 nan 0.000 0.496 139 V N 0.022 119.938 119.914 0.004 0.000 2.962 139 V HA 0.676 4.795 4.120 -0.001 0.000 0.313 139 V C -0.678 175.423 176.094 0.011 0.000 1.099 139 V CA -0.644 61.658 62.300 0.004 0.000 0.971 139 V CB 2.210 34.033 31.823 0.001 0.000 1.028 139 V HN 0.703 nan 8.190 nan 0.000 0.430 140 V N 4.216 124.135 119.914 0.008 0.000 2.334 140 V HA 0.590 4.710 4.120 -0.001 0.000 0.281 140 V C -0.090 176.013 176.094 0.014 0.000 1.016 140 V CA -0.673 61.634 62.300 0.012 0.000 0.832 140 V CB 1.070 32.895 31.823 0.004 0.000 0.999 140 V HN 0.788 nan 8.190 nan 0.000 0.439 141 R N 2.891 123.403 120.500 0.020 0.000 2.778 141 R HA 0.606 4.946 4.340 -0.001 0.000 0.277 141 R C -0.180 176.138 176.300 0.030 0.000 0.977 141 R CA -0.966 55.147 56.100 0.022 0.000 0.950 141 R CB 2.663 32.976 30.300 0.021 0.000 1.165 141 R HN 0.674 nan 8.270 nan 0.000 0.474 142 R N 0.398 120.917 120.500 0.032 0.000 2.615 142 R HA 0.431 4.770 4.340 -0.001 0.000 0.270 142 R C -0.405 175.923 176.300 0.047 0.000 1.081 142 R CA 0.092 56.216 56.100 0.041 0.000 1.154 142 R CB 0.875 31.197 30.300 0.037 0.000 1.063 142 R HN 0.823 nan 8.270 nan 0.000 0.519 143 G N 1.125 109.962 108.800 0.061 0.000 2.600 143 G HA2 0.291 4.251 3.960 -0.001 0.000 0.293 143 G HA3 0.291 4.251 3.960 -0.001 0.000 0.293 143 G C -1.705 173.247 174.900 0.087 0.000 1.408 143 G CA -0.642 44.499 45.100 0.070 0.000 0.782 143 G HN 0.553 nan 8.290 nan 0.000 0.482 144 E N -0.771 119.487 120.200 0.096 0.000 2.238 144 E HA 0.434 4.783 4.350 -0.001 0.000 0.267 144 E C -1.805 174.903 176.600 0.180 0.000 0.887 144 E CA -0.667 55.795 56.400 0.104 0.000 0.769 144 E CB 3.126 32.856 29.700 0.051 0.000 1.187 144 E HN 0.452 nan 8.360 nan 0.000 0.416 145 W N 3.887 125.157 121.300 -0.049 0.000 2.781 145 W HA 0.279 4.939 4.660 -0.000 0.000 0.333 145 W C -1.360 175.120 176.519 -0.065 0.000 1.047 145 W CA -0.828 56.487 57.345 -0.050 0.000 1.236 145 W CB 1.083 30.506 29.460 -0.062 0.000 1.394 145 W HN 0.287 nan 8.180 nan 0.000 0.466 146 D N 5.544 125.722 120.400 -0.369 0.000 2.402 146 D HA 0.323 4.963 4.640 -0.001 0.000 0.235 146 D C 0.515 176.209 176.300 -1.009 0.000 1.226 146 D CA 0.345 54.043 54.000 -0.504 0.000 0.918 146 D CB 0.682 41.353 40.800 -0.215 0.000 1.043 146 D HN 0.507 nan 8.370 nan 0.000 0.506 147 A N 4.335 126.319 122.820 -1.394 0.000 2.406 147 A HA 0.273 4.592 4.320 -0.001 0.000 0.243 147 A C -1.044 176.171 177.584 -0.614 0.000 1.082 147 A CA -0.850 50.267 52.037 -1.533 0.000 0.786 147 A CB 0.379 18.567 19.000 -1.354 0.000 1.029 147 A HN 0.284 nan 8.150 nan 0.000 0.495 148 P HA -0.093 nan 4.420 nan 0.000 0.224 148 P C 1.441 178.667 177.300 -0.122 0.000 1.157 148 P CA 1.526 64.540 63.100 -0.143 0.000 0.799 148 P CB -0.132 31.554 31.700 -0.022 0.000 0.809 149 S N -0.491 115.130 115.700 -0.133 0.000 2.420 149 S HA -0.015 4.454 4.470 -0.001 0.000 0.237 149 S C 1.786 176.319 174.600 -0.113 0.000 1.023 149 S CA 1.621 59.762 58.200 -0.099 0.000 0.991 149 S CB -1.479 61.668 63.200 -0.088 0.000 0.792 149 S HN 0.349 nan 8.310 nan 0.000 0.488 150 G N 0.052 108.753 108.800 -0.166 0.000 2.227 150 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.168 150 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.168 150 G C -0.111 174.681 174.900 -0.180 0.000 1.006 150 G CA -0.196 44.813 45.100 -0.152 0.000 0.684 150 G HN 0.503 nan 8.290 nan 0.000 0.489 151 K N 2.681 122.945 120.400 -0.227 0.000 2.316 151 K HA 0.401 4.720 4.320 -0.001 0.000 0.289 151 K C 0.597 177.010 176.600 -0.311 0.000 1.070 151 K CA 0.439 56.589 56.287 -0.229 0.000 0.928 151 K CB 0.427 32.801 32.500 -0.210 0.000 1.039 151 K HN 0.333 nan 8.250 nan 0.000 0.480 152 T N 0.214 114.635 114.554 -0.221 0.000 2.738 152 T HA 0.197 4.546 4.350 -0.001 0.000 0.293 152 T C 0.253 174.853 174.700 -0.167 0.000 0.913 152 T CA -0.843 61.133 62.100 -0.206 0.000 1.103 152 T CB 0.387 69.180 68.868 -0.124 0.000 0.880 152 T HN 0.056 nan 8.240 nan 0.000 0.526 153 V N 3.266 123.063 119.914 -0.195 0.000 2.612 153 V HA 0.514 4.634 4.120 -0.001 0.000 0.301 153 V C 0.640 176.730 176.094 -0.007 0.000 1.046 153 V CA -0.821 61.402 62.300 -0.128 0.000 0.946 153 V CB 1.994 33.682 31.823 -0.225 0.000 1.003 153 V HN 0.991 nan 8.190 nan 0.000 0.459 154 S N 2.046 117.754 115.700 0.013 0.000 2.554 154 S HA 0.795 5.265 4.470 -0.001 0.000 0.278 154 S C -0.616 174.057 174.600 0.121 0.000 1.242 154 S CA -0.437 57.802 58.200 0.064 0.000 1.051 154 S CB 1.224 64.456 63.200 0.054 0.000 0.986 154 S HN 0.932 nan 8.310 nan 0.000 0.502 155 V N 0.576 120.571 119.914 0.135 0.000 3.178 155 V HA 0.981 5.101 4.120 -0.001 0.000 0.302 155 V C -0.611 175.554 176.094 0.118 0.000 1.262 155 V CA -1.169 61.237 62.300 0.177 0.000 1.030 155 V CB 1.223 33.163 31.823 0.194 0.000 1.074 155 V HN 0.959 nan 8.190 nan 0.000 0.438 156 A N 1.645 124.530 122.820 0.109 0.000 2.306 156 A HA 0.971 5.291 4.320 -0.001 0.000 0.330 156 A C -0.640 176.977 177.584 0.055 0.000 1.146 156 A CA -0.752 51.324 52.037 0.065 0.000 0.827 156 A CB 1.680 20.709 19.000 0.047 0.000 1.178 156 A HN 1.747 nan 8.150 nan 0.000 0.490 157 V N 1.664 121.602 119.914 0.040 0.000 2.668 157 V HA 0.472 4.592 4.120 -0.001 0.000 0.304 157 V C -0.372 175.743 176.094 0.036 0.000 1.071 157 V CA -0.658 61.662 62.300 0.035 0.000 0.894 157 V CB 1.706 33.549 31.823 0.033 0.000 1.008 157 V HN 0.987 nan 8.190 nan 0.000 0.425 158 K N 3.757 124.187 120.400 0.050 0.000 2.323 158 K HA 0.754 5.074 4.320 -0.001 0.000 0.259 158 K C -1.072 175.593 176.600 0.108 0.000 0.947 158 K CA -0.194 56.130 56.287 0.062 0.000 0.819 158 K CB 1.595 34.127 32.500 0.053 0.000 1.109 158 K HN 0.752 nan 8.250 nan 0.000 0.429 159 C N 3.718 123.060 119.300 0.070 0.000 2.505 159 C HA 0.605 5.065 4.460 -0.001 0.000 0.358 159 C C -0.253 174.724 174.990 -0.022 0.000 1.226 159 C CA -0.905 58.129 59.018 0.027 0.000 1.900 159 C CB 0.075 27.813 27.740 -0.004 0.000 2.306 159 C HN 1.088 nan 8.230 nan 0.000 0.512 170 A N 2.271 125.099 122.820 0.013 0.000 3.152 170 A HA 0.006 4.325 4.320 -0.001 0.000 0.280 170 A C 1.156 178.766 177.584 0.044 0.000 2.009 170 A CA 0.590 52.647 52.037 0.035 0.000 1.494 170 A CB -0.882 18.151 19.000 0.055 0.000 0.941 170 A HN 0.237 nan 8.150 nan 0.000 0.601 171 M N -0.137 119.486 119.600 0.038 0.000 2.595 171 M HA -0.029 4.451 4.480 -0.001 0.000 0.248 171 M C 0.394 176.778 176.300 0.140 0.000 1.119 171 M CA 0.737 56.074 55.300 0.062 0.000 1.079 171 M CB 0.083 32.690 32.600 0.011 0.000 1.472 171 M HN 0.560 nan 8.290 nan 0.000 0.501 172 D N 0.448 120.907 120.400 0.098 0.000 2.323 172 D HA -0.089 4.551 4.640 -0.001 0.000 0.209 172 D C 1.223 177.572 176.300 0.082 0.000 0.973 172 D CA 0.772 54.825 54.000 0.089 0.000 0.874 172 D CB -0.087 40.749 40.800 0.059 0.000 0.930 172 D HN 0.311 nan 8.370 nan 0.000 0.521 173 D N 0.058 120.512 120.400 0.090 0.000 2.144 173 D HA -0.136 4.503 4.640 -0.001 0.000 0.200 173 D C 1.739 178.082 176.300 0.072 0.000 0.978 173 D CA 0.447 54.484 54.000 0.062 0.000 0.833 173 D CB -0.357 40.477 40.800 0.056 0.000 0.961 173 D HN 0.239 nan 8.370 nan 0.000 0.470 174 F N 1.073 121.015 119.950 -0.014 0.000 2.113 174 F HA -0.034 4.493 4.527 -0.001 0.000 0.297 174 F C 2.116 177.905 175.800 -0.018 0.000 1.103 174 F CA 1.039 59.028 58.000 -0.019 0.000 1.248 174 F CB -0.179 38.809 39.000 -0.020 0.000 0.999 174 F HN -0.171 nan 8.300 nan 0.000 0.475 175 I N -0.016 120.596 120.570 0.071 0.000 2.614 175 I HA -0.197 3.972 4.170 -0.001 0.000 0.258 175 I C 2.451 178.508 176.117 -0.101 0.000 1.189 175 I CA 0.848 62.117 61.300 -0.051 0.000 1.462 175 I CB -0.321 37.732 38.000 0.089 0.000 1.092 175 I HN 0.129 nan 8.210 nan 0.000 0.442 176 R N 1.055 121.520 120.500 -0.058 0.000 2.062 176 R HA -0.192 4.148 4.340 -0.001 0.000 0.229 176 R C 2.229 178.475 176.300 -0.090 0.000 1.128 176 R CA 1.581 57.652 56.100 -0.049 0.000 0.960 176 R CB -0.183 30.105 30.300 -0.019 0.000 0.855 176 R HN 0.279 nan 8.270 nan 0.000 0.432 177 E N -0.423 119.700 120.200 -0.128 0.000 2.085 177 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 177 E C 1.777 178.283 176.600 -0.157 0.000 0.994 177 E CA 1.680 58.007 56.400 -0.121 0.000 0.801 177 E CB 0.011 29.635 29.700 -0.128 0.000 0.743 177 E HN 0.188 nan 8.360 nan 0.000 0.453 178 V N 1.748 121.494 119.914 -0.279 0.000 2.231 178 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 178 V C 2.222 178.228 176.094 -0.147 0.000 1.054 178 V CA 2.170 64.300 62.300 -0.282 0.000 1.015 178 V CB -0.675 30.894 31.823 -0.422 0.000 0.638 178 V HN 0.377 nan 8.190 nan 0.000 0.444 179 N N -0.026 118.612 118.700 -0.103 0.000 2.084 179 N HA -0.128 4.612 4.740 -0.001 0.000 0.190 179 N C 1.891 177.409 175.510 0.013 0.000 1.030 179 N CA 1.677 54.723 53.050 -0.007 0.000 0.849 179 N CB -0.656 37.837 38.487 0.010 0.000 1.012 179 N HN 0.481 nan 8.380 nan 0.000 0.423 180 A N 1.670 124.472 122.820 -0.030 0.000 1.870 180 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 180 A C 2.357 179.770 177.584 -0.285 0.000 1.224 180 A CA 2.078 54.050 52.037 -0.110 0.000 0.650 180 A CB -0.844 18.108 19.000 -0.079 0.000 0.836 180 A HN 0.266 nan 8.150 nan 0.000 0.454 181 M N -2.283 117.171 119.600 -0.244 0.000 2.108 181 M HA -0.209 4.270 4.480 -0.001 0.000 0.261 181 M C 2.225 178.408 176.300 -0.195 0.000 1.066 181 M CA 2.075 57.197 55.300 -0.297 0.000 1.107 181 M CB -0.556 31.934 32.600 -0.184 0.000 1.356 181 M HN 0.728 nan 8.290 nan 0.000 0.406 182 H N 0.587 119.535 119.070 -0.203 0.000 2.390 182 H HA -0.136 4.419 4.556 -0.001 0.000 0.298 182 H C 1.973 177.217 175.328 -0.141 0.000 1.106 182 H CA 2.183 58.144 56.048 -0.145 0.000 1.297 182 H CB -0.181 29.523 29.762 -0.097 0.000 1.375 182 H HN 0.383 nan 8.280 nan 0.000 0.509 183 S N 0.299 115.857 115.700 -0.236 0.000 2.382 183 S HA -0.063 4.407 4.470 -0.001 0.000 0.228 183 S C 1.047 175.488 174.600 -0.265 0.000 1.027 183 S CA 0.756 58.786 58.200 -0.284 0.000 0.991 183 S CB -0.243 62.731 63.200 -0.377 0.000 0.823 183 S HN 0.251 nan 8.310 nan 0.000 0.469 184 L N 1.909 122.939 121.223 -0.322 0.000 2.418 184 L HA 0.533 4.872 4.340 -0.001 0.000 0.265 184 L C -0.338 176.435 176.870 -0.162 0.000 1.143 184 L CA -0.200 54.517 54.840 -0.204 0.000 0.809 184 L CB 0.382 42.191 42.059 -0.417 0.000 1.124 184 L HN 0.147 nan 8.230 nan 0.000 0.456 185 D N 0.448 120.753 120.400 -0.157 0.000 2.684 185 D HA 0.169 4.809 4.640 -0.001 0.000 0.233 185 D C -1.080 174.971 176.300 -0.414 0.000 1.374 185 D CA -0.257 53.621 54.000 -0.204 0.000 0.906 185 D CB 0.383 41.132 40.800 -0.086 0.000 1.526 185 D HN 0.522 nan 8.370 nan 0.000 0.518 186 H N 1.838 120.546 119.070 -0.604 0.000 2.851 186 H HA 0.319 4.875 4.556 -0.000 0.000 0.372 186 H C 0.993 176.125 175.328 -0.328 0.000 1.158 186 H CA -0.697 54.971 56.048 -0.633 0.000 1.159 186 H CB 1.728 30.894 29.762 -0.994 0.000 1.757 186 H HN 0.278 nan 8.280 nan 0.000 0.546 187 R N 1.976 121.947 120.500 -0.881 0.000 2.316 187 R HA -0.135 4.205 4.340 -0.001 0.000 0.232 187 R C -0.145 176.009 176.300 -0.245 0.000 1.137 187 R CA 1.948 57.753 56.100 -0.491 0.000 1.012 187 R CB -0.229 29.797 30.300 -0.458 0.000 0.859 187 R HN 0.406 nan 8.270 nan 0.000 0.474 188 N N -0.229 118.439 118.700 -0.053 0.000 2.197 188 N HA 0.272 5.012 4.740 -0.001 0.000 0.228 188 N C -1.121 174.435 175.510 0.077 0.000 1.212 188 N CA -0.256 52.841 53.050 0.079 0.000 0.883 188 N CB 0.809 39.402 38.487 0.176 0.000 1.107 188 N HN 0.020 nan 8.380 nan 0.000 0.519 189 L N 1.175 122.424 121.223 0.044 0.000 2.341 189 L HA 0.502 4.841 4.340 -0.001 0.000 0.278 189 L C -0.265 176.622 176.870 0.028 0.000 1.005 189 L CA -1.125 53.766 54.840 0.084 0.000 0.818 189 L CB 1.712 43.748 42.059 -0.039 0.000 1.259 189 L HN -0.046 nan 8.230 nan 0.000 0.418 190 I N 3.218 123.860 120.570 0.120 0.000 2.872 190 I HA -0.054 4.115 4.170 -0.001 0.000 0.287 190 I C 1.025 177.098 176.117 -0.073 0.000 1.197 190 I CA 0.591 61.911 61.300 0.033 0.000 1.390 190 I CB -0.735 37.315 38.000 0.083 0.000 1.400 190 I HN 0.625 nan 8.210 nan 0.000 0.544 191 R N 4.709 125.084 120.500 -0.208 0.000 2.698 191 R HA 0.145 4.485 4.340 -0.001 0.000 0.266 191 R C -0.158 175.891 176.300 -0.418 0.000 1.026 191 R CA -0.426 55.467 56.100 -0.345 0.000 1.102 191 R CB 0.323 30.330 30.300 -0.488 0.000 0.978 191 R HN 0.402 nan 8.270 nan 0.000 0.436 192 L N 3.667 124.686 121.223 -0.340 0.000 2.301 192 L HA 0.202 4.541 4.340 -0.001 0.000 0.278 192 L C -0.268 176.449 176.870 -0.255 0.000 1.022 192 L CA -0.044 54.633 54.840 -0.272 0.000 0.854 192 L CB 0.694 42.657 42.059 -0.160 0.000 1.226 192 L HN 0.631 nan 8.230 nan 0.000 0.429 193 Y N 4.137 124.371 120.300 -0.110 0.000 2.333 193 Y HA 0.278 4.827 4.550 -0.000 0.000 0.290 193 Y C 1.585 177.317 175.900 -0.280 0.000 1.144 193 Y CA 0.688 58.690 58.100 -0.164 0.000 1.228 193 Y CB 0.058 38.357 38.460 -0.268 0.000 0.985 193 Y HN 0.740 nan 8.280 nan 0.000 0.542 194 G N -1.069 107.629 108.800 -0.171 0.000 2.343 194 G HA2 0.331 4.291 3.960 -0.001 0.000 0.289 194 G HA3 0.331 4.291 3.960 -0.001 0.000 0.289 194 G C -2.195 172.592 174.900 -0.189 0.000 1.295 194 G CA -0.276 44.705 45.100 -0.199 0.000 0.869 194 G HN 0.057 nan 8.290 nan 0.000 0.522 195 V N -0.960 118.873 119.914 -0.135 0.000 3.048 195 V HA 0.736 4.856 4.120 -0.001 0.000 0.303 195 V C -1.190 174.904 176.094 -0.000 0.000 1.214 195 V CA -0.628 61.647 62.300 -0.042 0.000 0.984 195 V CB 2.032 33.840 31.823 -0.026 0.000 1.054 195 V HN 1.174 nan 8.190 nan 0.000 0.430 196 V N 7.395 127.341 119.914 0.054 0.000 2.384 196 V HA 0.424 4.543 4.120 -0.001 0.000 0.287 196 V C 0.620 176.739 176.094 0.041 0.000 1.020 196 V CA -0.242 62.076 62.300 0.030 0.000 0.850 196 V CB 1.447 33.275 31.823 0.007 0.000 0.987 196 V HN 0.844 nan 8.190 nan 0.000 0.436 197 L N 2.895 124.132 121.223 0.023 0.000 2.585 197 L HA 0.126 4.466 4.340 -0.001 0.000 0.226 197 L C 1.245 178.097 176.870 -0.029 0.000 1.113 197 L CA 0.183 55.027 54.840 0.007 0.000 0.876 197 L CB 0.164 42.237 42.059 0.022 0.000 1.072 197 L HN 0.810 nan 8.230 nan 0.000 0.468 198 T N -0.307 114.232 114.554 -0.024 0.000 2.799 198 T HA 0.215 4.564 4.350 -0.001 0.000 0.296 198 T C -2.362 172.304 174.700 -0.057 0.000 0.947 198 T CA -1.644 60.437 62.100 -0.031 0.000 1.141 198 T CB 0.339 69.198 68.868 -0.015 0.000 0.891 198 T HN -0.079 nan 8.240 nan 0.000 0.533 199 P HA 0.187 nan 4.420 nan 0.000 0.267 199 P C -2.205 175.057 177.300 -0.064 0.000 1.205 199 P CA -1.101 61.947 63.100 -0.087 0.000 0.765 199 P CB -0.430 31.224 31.700 -0.077 0.000 0.828 200 P HA 0.243 nan 4.420 nan 0.000 0.276 200 P C 0.101 177.317 177.300 -0.139 0.000 1.235 200 P CA -0.003 63.034 63.100 -0.105 0.000 0.772 200 P CB 0.579 32.233 31.700 -0.078 0.000 0.871 201 M N 2.636 122.083 119.600 -0.255 0.000 2.240 201 M HA 0.251 4.730 4.480 -0.001 0.000 0.333 201 M C 0.381 176.520 176.300 -0.267 0.000 1.110 201 M CA 0.484 55.575 55.300 -0.348 0.000 1.173 201 M CB 0.387 32.523 32.600 -0.773 0.000 1.458 201 M HN 0.268 nan 8.290 nan 0.000 0.458 202 K N 1.893 122.293 120.400 0.001 0.000 2.543 202 K HA 0.503 4.823 4.320 -0.001 0.000 0.255 202 K C -1.476 175.311 176.600 0.311 0.000 0.934 202 K CA -0.414 55.980 56.287 0.179 0.000 0.810 202 K CB 2.443 34.977 32.500 0.056 0.000 1.315 202 K HN 0.590 nan 8.250 nan 0.000 0.433 203 M N 2.523 122.283 119.600 0.267 0.000 2.188 203 M HA 0.274 4.754 4.480 -0.001 0.000 0.357 203 M C -0.703 175.593 176.300 -0.007 0.000 1.204 203 M CA -0.836 54.488 55.300 0.041 0.000 1.095 203 M CB 1.266 33.834 32.600 -0.052 0.000 1.604 203 M HN 0.252 nan 8.290 nan 0.000 0.464 204 V N 2.907 122.776 119.914 -0.076 0.000 2.347 204 V HA 0.576 4.696 4.120 -0.001 0.000 0.280 204 V C 0.214 176.285 176.094 -0.038 0.000 1.021 204 V CA -0.539 61.707 62.300 -0.090 0.000 0.847 204 V CB 0.983 32.635 31.823 -0.285 0.000 0.990 204 V HN 0.961 nan 8.190 nan 0.000 0.444 205 T N 0.841 115.417 114.554 0.036 0.000 2.865 205 T HA 0.584 4.933 4.350 -0.001 0.000 0.294 205 T C -0.510 174.245 174.700 0.091 0.000 1.119 205 T CA -0.771 61.309 62.100 -0.034 0.000 1.007 205 T CB 2.100 70.941 68.868 -0.045 0.000 1.225 205 T HN 0.762 nan 8.240 nan 0.000 0.515 206 E N 0.681 120.832 120.200 -0.083 0.000 2.383 206 E HA 0.372 4.721 4.350 -0.001 0.000 0.264 206 E C -0.942 175.727 176.600 0.114 0.000 1.050 206 E CA -0.808 55.664 56.400 0.120 0.000 0.896 206 E CB 0.757 30.405 29.700 -0.087 0.000 0.982 206 E HN 0.571 nan 8.360 nan 0.000 0.424 207 L N 3.505 124.823 121.223 0.157 0.000 2.334 207 L HA 0.472 4.811 4.340 -0.001 0.000 0.277 207 L C -0.849 176.057 176.870 0.061 0.000 1.075 207 L CA -0.044 54.853 54.840 0.094 0.000 0.804 207 L CB 1.327 43.444 42.059 0.098 0.000 1.174 207 L HN 0.632 nan 8.230 nan 0.000 0.438 208 A N 6.410 129.250 122.820 0.034 0.000 2.322 208 A HA 0.592 4.911 4.320 -0.001 0.000 0.327 208 A C -1.892 175.705 177.584 0.023 0.000 1.394 208 A CA -1.279 50.769 52.037 0.018 0.000 0.921 208 A CB 0.126 19.123 19.000 -0.006 0.000 1.153 208 A HN 0.730 nan 8.150 nan 0.000 0.523 209 P HA -0.217 nan 4.420 nan 0.000 0.216 209 P C 1.402 178.720 177.300 0.030 0.000 1.157 209 P CA 1.174 64.293 63.100 0.033 0.000 0.880 209 P CB 0.155 31.876 31.700 0.035 0.000 0.791 210 L N -2.867 118.374 121.223 0.029 0.000 2.291 210 L HA 0.053 4.392 4.340 -0.001 0.000 0.214 210 L C 1.467 178.353 176.870 0.027 0.000 1.120 210 L CA 0.828 55.690 54.840 0.036 0.000 0.799 210 L CB -1.034 41.052 42.059 0.045 0.000 0.925 210 L HN 0.199 nan 8.230 nan 0.000 0.446 211 G N -0.367 108.438 108.800 0.009 0.000 2.545 211 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.216 211 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.216 211 G C -0.133 174.757 174.900 -0.016 0.000 1.314 211 G CA -0.177 44.924 45.100 0.002 0.000 0.906 211 G HN 0.358 nan 8.290 nan 0.000 0.563 212 S N -0.270 115.421 115.700 -0.016 0.000 2.510 212 S HA 0.400 4.870 4.470 -0.001 0.000 0.279 212 S C 1.573 176.150 174.600 -0.037 0.000 1.284 212 S CA 0.482 58.663 58.200 -0.033 0.000 1.059 212 S CB 1.373 64.558 63.200 -0.026 0.000 0.901 212 S HN 2.003 nan 8.310 nan 0.000 0.491 213 L N 4.254 125.432 121.223 -0.075 0.000 2.191 213 L HA 0.044 4.384 4.340 -0.001 0.000 0.212 213 L C 1.835 178.648 176.870 -0.095 0.000 1.103 213 L CA 1.579 56.351 54.840 -0.113 0.000 0.769 213 L CB -0.545 41.400 42.059 -0.190 0.000 0.908 213 L HN 0.839 nan 8.230 nan 0.000 0.438 214 L N -0.728 120.465 121.223 -0.049 0.000 2.068 214 L HA -0.057 4.282 4.340 -0.001 0.000 0.204 214 L C 1.894 178.770 176.870 0.010 0.000 1.076 214 L CA 1.698 56.526 54.840 -0.019 0.000 0.753 214 L CB -0.923 41.149 42.059 0.022 0.000 0.910 214 L HN 0.182 nan 8.230 nan 0.000 0.439 215 D N -0.236 120.174 120.400 0.017 0.000 2.191 215 D HA -0.262 4.378 4.640 -0.001 0.000 0.195 215 D C 2.301 178.638 176.300 0.062 0.000 1.003 215 D CA 1.553 55.573 54.000 0.034 0.000 0.867 215 D CB -0.072 40.745 40.800 0.028 0.000 0.926 215 D HN 0.319 nan 8.370 nan 0.000 0.450 216 R N -0.381 120.166 120.500 0.078 0.000 2.080 216 R HA 0.071 4.411 4.340 -0.001 0.000 0.222 216 R C 2.385 178.876 176.300 0.318 0.000 1.107 216 R CA 0.284 56.501 56.100 0.193 0.000 0.980 216 R CB -0.103 30.341 30.300 0.241 0.000 0.879 216 R HN 0.198 nan 8.270 nan 0.000 0.439 217 L N 0.451 121.743 121.223 0.116 0.000 2.042 217 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 217 L C 2.619 179.618 176.870 0.214 0.000 1.076 217 L CA 1.410 56.340 54.840 0.151 0.000 0.749 217 L CB -0.538 41.456 42.059 -0.107 0.000 0.893 217 L HN 0.144 nan 8.230 nan 0.000 0.432 218 R N 0.453 121.020 120.500 0.113 0.000 2.120 218 R HA -0.076 4.264 4.340 -0.001 0.000 0.234 218 R C 1.563 177.889 176.300 0.044 0.000 1.123 218 R CA 0.966 57.110 56.100 0.073 0.000 0.975 218 R CB -0.229 30.101 30.300 0.050 0.000 0.866 218 R HN 0.460 nan 8.270 nan 0.000 0.446 219 K N -0.046 120.386 120.400 0.053 0.000 3.044 219 K HA 0.066 4.386 4.320 -0.001 0.000 0.336 219 K C 0.436 177.003 176.600 -0.054 0.000 1.014 219 K CA -0.315 55.941 56.287 -0.052 0.000 1.380 219 K CB -0.181 32.311 32.500 -0.013 0.000 1.480 219 K HN 0.115 nan 8.250 nan 0.000 0.595 220 H N 2.253 121.352 119.070 0.049 0.000 3.157 220 H HA -0.069 4.487 4.556 -0.001 0.000 0.299 220 H C 0.341 175.660 175.328 -0.016 0.000 0.961 220 H CA 0.877 56.919 56.048 -0.009 0.000 1.428 220 H CB 0.323 30.062 29.762 -0.038 0.000 1.459 220 H HN 0.481 nan 8.280 nan 0.000 0.566 221 Q N 2.019 121.846 119.800 0.044 0.000 2.127 221 Q HA 0.183 4.523 4.340 -0.001 0.000 0.222 221 Q C 1.096 176.981 176.000 -0.192 0.000 0.794 221 Q CA -0.013 55.760 55.803 -0.050 0.000 1.010 221 Q CB 0.652 29.309 28.738 -0.134 0.000 1.170 221 Q HN 0.574 nan 8.270 nan 0.000 0.479 222 G N 0.724 109.480 108.800 -0.072 0.000 3.639 222 G HA2 0.121 4.081 3.960 -0.001 0.000 0.279 222 G HA3 0.121 4.081 3.960 -0.001 0.000 0.279 222 G C -0.092 174.788 174.900 -0.033 0.000 1.312 222 G CA 0.143 45.201 45.100 -0.071 0.000 1.355 222 G HN 0.261 nan 8.290 nan 0.000 0.595 223 H N 0.291 119.244 119.070 -0.195 0.000 5.328 223 H HA 0.206 4.762 4.556 -0.001 0.000 0.087 223 H C -0.163 175.082 175.328 -0.139 0.000 1.316 223 H CA -1.364 54.534 56.048 -0.250 0.000 0.327 223 H CB -0.596 28.887 29.762 -0.465 0.000 1.667 223 H HN -0.024 nan 8.280 nan 0.000 0.097 224 F N 3.746 123.806 119.950 0.183 0.000 2.190 224 F HA -0.044 4.482 4.527 -0.000 0.000 0.405 224 F C 0.829 176.753 175.800 0.207 0.000 0.957 224 F CA 0.594 58.659 58.000 0.109 0.000 0.958 224 F CB -0.924 38.108 39.000 0.054 0.000 0.790 224 F HN 0.101 nan 8.300 nan 0.000 0.499 225 L N 3.904 125.301 121.223 0.290 0.000 2.475 225 L HA 0.146 4.486 4.340 -0.001 0.000 0.253 225 L C 1.579 178.524 176.870 0.126 0.000 1.198 225 L CA -0.865 54.086 54.840 0.184 0.000 0.814 225 L CB 0.289 42.415 42.059 0.112 0.000 1.134 225 L HN 0.536 nan 8.230 nan 0.000 0.478 226 L N 0.707 122.005 121.223 0.124 0.000 2.191 226 L HA -0.114 4.225 4.340 -0.001 0.000 0.212 226 L C 2.328 179.239 176.870 0.067 0.000 1.103 226 L CA 1.405 56.321 54.840 0.126 0.000 0.769 226 L CB -0.722 41.444 42.059 0.178 0.000 0.908 226 L HN 0.957 nan 8.230 nan 0.000 0.438 227 G N -1.099 107.724 108.800 0.038 0.000 2.430 227 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.216 227 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.216 227 G C 1.578 176.436 174.900 -0.071 0.000 1.146 227 G CA 0.943 46.049 45.100 0.009 0.000 0.793 227 G HN 0.237 nan 8.290 nan 0.000 0.537 228 T N 1.576 116.062 114.554 -0.114 0.000 2.652 228 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 228 T C 2.396 176.720 174.700 -0.625 0.000 1.039 228 T CA 0.948 62.856 62.100 -0.319 0.000 1.153 228 T CB -0.233 68.544 68.868 -0.151 0.000 0.863 228 T HN 0.127 nan 8.240 nan 0.000 0.428 229 L N 0.692 121.663 121.223 -0.419 0.000 2.093 229 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 229 L C 2.883 179.643 176.870 -0.182 0.000 1.085 229 L CA 0.911 55.475 54.840 -0.460 0.000 0.755 229 L CB -0.617 40.968 42.059 -0.789 0.000 0.904 229 L HN 0.241 nan 8.230 nan 0.000 0.435 230 S N -0.259 115.429 115.700 -0.020 0.000 2.383 230 S HA -0.175 4.295 4.470 -0.001 0.000 0.229 230 S C 2.060 176.709 174.600 0.083 0.000 1.030 230 S CA 1.261 59.532 58.200 0.119 0.000 1.002 230 S CB -0.183 63.090 63.200 0.121 0.000 0.829 230 S HN 0.367 nan 8.310 nan 0.000 0.467 231 R N -0.273 120.222 120.500 -0.009 0.000 2.092 231 R HA -0.031 4.309 4.340 -0.001 0.000 0.231 231 R C 1.974 178.386 176.300 0.188 0.000 1.119 231 R CA 1.239 57.367 56.100 0.048 0.000 0.970 231 R CB -0.332 29.965 30.300 -0.006 0.000 0.864 231 R HN 0.403 nan 8.270 nan 0.000 0.440 232 Y N 0.202 120.525 120.300 0.039 0.000 2.352 232 Y HA -0.029 4.521 4.550 -0.001 0.000 0.292 232 Y C 2.339 178.290 175.900 0.086 0.000 1.136 232 Y CA 0.339 58.456 58.100 0.028 0.000 1.227 232 Y CB -0.856 37.575 38.460 -0.047 0.000 0.991 232 Y HN 0.095 nan 8.280 nan 0.000 0.545 233 A N -0.546 122.440 122.820 0.276 0.000 1.929 233 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 233 A C 2.464 180.258 177.584 0.350 0.000 1.176 233 A CA 1.476 53.714 52.037 0.335 0.000 0.628 233 A CB -0.955 18.236 19.000 0.318 0.000 0.816 233 A HN 0.216 nan 8.150 nan 0.000 0.444 234 V N -0.264 119.794 119.914 0.239 0.000 2.548 234 V HA -0.248 3.872 4.120 -0.001 0.000 0.249 234 V C 2.570 178.747 176.094 0.137 0.000 1.055 234 V CA 2.075 64.478 62.300 0.172 0.000 1.065 234 V CB -0.691 31.212 31.823 0.132 0.000 0.681 234 V HN 0.621 nan 8.190 nan 0.000 0.462 235 Q N -0.750 119.147 119.800 0.162 0.000 2.083 235 Q HA -0.131 4.209 4.340 -0.001 0.000 0.198 235 Q C 2.338 178.386 176.000 0.081 0.000 0.969 235 Q CA 1.557 57.436 55.803 0.126 0.000 0.838 235 Q CB -0.103 28.720 28.738 0.142 0.000 0.900 235 Q HN 0.515 nan 8.270 nan 0.000 0.436 236 V N 0.663 120.643 119.914 0.111 0.000 2.244 236 V HA -0.291 3.829 4.120 -0.001 0.000 0.244 236 V C 2.261 178.285 176.094 -0.116 0.000 1.042 236 V CA 1.793 64.128 62.300 0.058 0.000 1.006 236 V CB -1.078 30.894 31.823 0.248 0.000 0.641 236 V HN 0.450 nan 8.190 nan 0.000 0.446 237 A N -0.479 122.265 122.820 -0.125 0.000 1.929 237 A HA -0.383 3.937 4.320 -0.001 0.000 0.221 237 A C 2.136 179.549 177.584 -0.285 0.000 1.211 237 A CA 2.687 54.512 52.037 -0.353 0.000 0.657 237 A CB -0.693 18.222 19.000 -0.141 0.000 0.827 237 A HN 0.669 nan 8.150 nan 0.000 0.462 238 E N -1.215 118.908 120.200 -0.128 0.000 2.047 238 E HA -0.034 4.315 4.350 -0.001 0.000 0.191 238 E C 2.253 178.683 176.600 -0.284 0.000 0.987 238 E CA 0.691 57.023 56.400 -0.113 0.000 0.799 238 E CB -0.448 29.280 29.700 0.046 0.000 0.752 238 E HN 0.612 nan 8.360 nan 0.000 0.449 239 G N 1.447 110.107 108.800 -0.233 0.000 2.586 239 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.218 239 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.218 239 G C 1.430 176.128 174.900 -0.336 0.000 1.216 239 G CA 1.222 46.147 45.100 -0.290 0.000 0.786 239 G HN 0.097 nan 8.290 nan 0.000 0.583 240 M N 1.386 120.703 119.600 -0.472 0.000 2.195 240 M HA -0.060 4.419 4.480 -0.001 0.000 0.260 240 M C 2.662 178.577 176.300 -0.641 0.000 1.066 240 M CA 1.095 55.931 55.300 -0.774 0.000 1.089 240 M CB -1.792 29.718 32.600 -1.816 0.000 1.377 240 M HN 0.296 nan 8.290 nan 0.000 0.411 241 G N -1.330 107.202 108.800 -0.447 0.000 2.524 241 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.215 241 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.215 241 G C 1.450 176.293 174.900 -0.095 0.000 1.239 241 G CA 0.857 45.859 45.100 -0.163 0.000 0.798 241 G HN 0.413 nan 8.290 nan 0.000 0.557 242 Y N 1.413 121.545 120.300 -0.280 0.000 2.064 242 Y HA -0.350 4.200 4.550 -0.001 0.000 0.262 242 Y C 2.691 178.520 175.900 -0.117 0.000 1.243 242 Y CA 2.393 60.347 58.100 -0.242 0.000 1.096 242 Y CB -0.502 37.688 38.460 -0.451 0.000 0.915 242 Y HN 0.148 nan 8.280 nan 0.000 0.505 243 L N -0.458 120.754 121.223 -0.019 0.000 2.017 243 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 243 L C 2.508 179.446 176.870 0.112 0.000 1.073 243 L CA 1.871 56.732 54.840 0.034 0.000 0.745 243 L CB -0.836 41.288 42.059 0.109 0.000 0.894 243 L HN 0.300 nan 8.230 nan 0.000 0.432 244 E N 0.448 120.718 120.200 0.118 0.000 2.114 244 E HA -0.265 4.084 4.350 -0.001 0.000 0.199 244 E C 2.267 178.872 176.600 0.008 0.000 1.008 244 E CA 1.975 58.465 56.400 0.150 0.000 0.810 244 E CB 0.043 29.782 29.700 0.064 0.000 0.739 244 E HN 0.584 nan 8.360 nan 0.000 0.456 245 S N 0.287 115.947 115.700 -0.066 0.000 2.402 245 S HA -0.106 4.364 4.470 -0.001 0.000 0.229 245 S C 1.714 176.262 174.600 -0.087 0.000 1.021 245 S CA 0.845 58.986 58.200 -0.098 0.000 0.974 245 S CB -0.089 63.031 63.200 -0.134 0.000 0.800 245 S HN 0.152 nan 8.310 nan 0.000 0.484 246 K N 0.401 120.746 120.400 -0.091 0.000 2.365 246 K HA 0.230 4.549 4.320 -0.001 0.000 0.197 246 K C 0.639 177.276 176.600 0.061 0.000 1.042 246 K CA 0.138 56.422 56.287 -0.006 0.000 0.987 246 K CB 0.030 32.546 32.500 0.027 0.000 0.779 246 K HN 0.256 nan 8.250 nan 0.000 0.484 247 R N -0.999 119.569 120.500 0.114 0.000 3.854 247 R HA -0.129 4.211 4.340 -0.001 0.000 0.430 247 R C -0.961 175.329 176.300 -0.017 0.000 1.068 247 R CA 0.083 56.263 56.100 0.133 0.000 1.104 247 R CB -1.741 28.562 30.300 0.005 0.000 1.729 247 R HN -0.004 nan 8.270 nan 0.000 0.533 248 F N 1.748 121.717 119.950 0.031 0.000 2.429 248 F HA 0.358 4.884 4.527 -0.001 0.000 0.348 248 F C 1.396 177.164 175.800 -0.053 0.000 1.109 248 F CA -0.323 57.659 58.000 -0.030 0.000 1.232 248 F CB 0.551 39.529 39.000 -0.036 0.000 1.157 248 F HN -0.005 nan 8.300 nan 0.000 0.564 249 I N 0.107 120.691 120.570 0.023 0.000 2.707 249 I HA 0.377 4.547 4.170 -0.001 0.000 0.309 249 I C 0.403 176.597 176.117 0.128 0.000 1.001 249 I CA -0.683 60.634 61.300 0.029 0.000 1.129 249 I CB 1.869 39.825 38.000 -0.074 0.000 1.308 249 I HN 0.645 nan 8.210 nan 0.000 0.466 250 H N 3.844 122.967 119.070 0.087 0.000 2.481 250 H HA 0.228 4.784 4.556 -0.001 0.000 0.291 250 H C 0.546 175.890 175.328 0.026 0.000 1.009 250 H CA 0.589 56.691 56.048 0.090 0.000 1.282 250 H CB 0.691 30.534 29.762 0.135 0.000 1.457 250 H HN 0.779 nan 8.280 nan 0.000 0.525 251 R N 0.214 120.844 120.500 0.216 0.000 4.000 251 R HA -0.196 4.144 4.340 -0.001 0.000 0.362 251 R C -0.602 175.740 176.300 0.070 0.000 1.183 251 R CA 1.240 57.395 56.100 0.091 0.000 1.011 251 R CB -1.937 28.118 30.300 -0.409 0.000 1.501 251 R HN 0.330 nan 8.270 nan 0.000 0.553 252 D N -0.175 120.356 120.400 0.217 0.000 2.783 252 D HA 0.133 4.772 4.640 -0.001 0.000 0.306 252 D C -1.077 175.384 176.300 0.270 0.000 1.633 252 D CA -0.432 53.636 54.000 0.114 0.000 0.796 252 D CB 0.481 41.196 40.800 -0.142 0.000 1.230 252 D HN 0.080 nan 8.370 nan 0.000 0.441 253 L N 1.594 123.048 121.223 0.385 0.000 2.325 253 L HA 0.722 5.062 4.340 -0.001 0.000 0.284 253 L C -0.413 176.571 176.870 0.190 0.000 1.089 253 L CA 0.138 55.093 54.840 0.192 0.000 0.836 253 L CB 0.055 42.213 42.059 0.165 0.000 1.184 253 L HN 0.121 nan 8.230 nan 0.000 0.444 254 A N 3.939 126.798 122.820 0.066 0.000 2.567 254 A HA 0.834 5.154 4.320 -0.001 0.000 0.289 254 A C 0.396 178.028 177.584 0.080 0.000 1.177 254 A CA -0.083 51.994 52.037 0.067 0.000 0.694 254 A CB 0.783 19.525 19.000 -0.430 0.000 1.292 254 A HN 0.831 nan 8.150 nan 0.000 0.425 255 A N -0.406 122.508 122.820 0.157 0.000 2.132 255 A HA 0.064 4.384 4.320 -0.001 0.000 0.213 255 A C 1.850 179.443 177.584 0.015 0.000 1.154 255 A CA 1.136 53.225 52.037 0.086 0.000 0.753 255 A CB -0.447 18.625 19.000 0.120 0.000 0.826 255 A HN 0.852 nan 8.150 nan 0.000 0.469 256 R N -0.553 119.943 120.500 -0.005 0.000 2.189 256 R HA 0.012 4.352 4.340 -0.001 0.000 0.223 256 R C 0.124 176.377 176.300 -0.078 0.000 1.092 256 R CA 1.466 57.536 56.100 -0.049 0.000 0.989 256 R CB -0.346 29.900 30.300 -0.091 0.000 0.876 256 R HN 0.253 nan 8.270 nan 0.000 0.457 257 N N 0.583 119.231 118.700 -0.088 0.000 2.235 257 N HA 0.210 4.950 4.740 -0.001 0.000 0.209 257 N C -0.512 174.927 175.510 -0.117 0.000 1.122 257 N CA 0.099 53.082 53.050 -0.111 0.000 0.845 257 N CB 0.575 38.999 38.487 -0.106 0.000 1.004 257 N HN 0.176 nan 8.380 nan 0.000 0.499 258 L N 0.707 121.877 121.223 -0.088 0.000 2.334 258 L HA 0.531 4.870 4.340 -0.001 0.000 0.275 258 L C -0.331 176.477 176.870 -0.105 0.000 1.036 258 L CA -0.684 54.098 54.840 -0.097 0.000 0.807 258 L CB 1.381 43.390 42.059 -0.082 0.000 1.231 258 L HN -0.215 nan 8.230 nan 0.000 0.438 259 L N 3.053 124.207 121.223 -0.114 0.000 2.388 259 L HA 0.508 4.848 4.340 -0.001 0.000 0.264 259 L C -0.796 175.995 176.870 -0.131 0.000 0.998 259 L CA -0.353 54.427 54.840 -0.100 0.000 0.817 259 L CB 2.489 44.506 42.059 -0.069 0.000 1.338 259 L HN 0.420 nan 8.230 nan 0.000 0.414 260 L N 2.054 123.210 121.223 -0.112 0.000 2.264 260 L HA 0.438 4.777 4.340 -0.001 0.000 0.287 260 L C 0.933 177.773 176.870 -0.051 0.000 1.039 260 L CA -0.158 54.609 54.840 -0.122 0.000 0.829 260 L CB 1.680 43.686 42.059 -0.089 0.000 1.211 260 L HN 0.947 nan 8.230 nan 0.000 0.427 261 A N 2.916 125.707 122.820 -0.048 0.000 1.832 261 A HA -0.018 4.301 4.320 -0.001 0.000 0.214 261 A C 1.123 178.714 177.584 0.013 0.000 1.204 261 A CA 1.649 53.680 52.037 -0.010 0.000 0.606 261 A CB -0.230 18.763 19.000 -0.011 0.000 0.849 261 A HN 0.638 nan 8.150 nan 0.000 0.445 262 T N -4.620 109.947 114.554 0.021 0.000 2.919 262 T HA 0.459 4.809 4.350 -0.001 0.000 0.282 262 T C 0.769 175.518 174.700 0.082 0.000 1.020 262 T CA -0.030 62.101 62.100 0.052 0.000 0.994 262 T CB 1.480 70.383 68.868 0.058 0.000 1.180 262 T HN 0.323 nan 8.240 nan 0.000 0.566 263 R N -0.015 120.559 120.500 0.124 0.000 2.120 263 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 263 R C 1.117 177.596 176.300 0.299 0.000 1.123 263 R CA 2.179 58.403 56.100 0.207 0.000 0.975 263 R CB -0.577 29.831 30.300 0.181 0.000 0.866 263 R HN 0.770 nan 8.270 nan 0.000 0.446 264 D N -0.359 120.172 120.400 0.218 0.000 2.183 264 D HA -0.015 4.624 4.640 -0.001 0.000 0.205 264 D C -0.168 176.314 176.300 0.303 0.000 0.962 264 D CA 0.644 54.792 54.000 0.247 0.000 0.849 264 D CB 0.274 41.157 40.800 0.138 0.000 0.978 264 D HN 0.055 nan 8.370 nan 0.000 0.488 265 L N 0.529 121.838 121.223 0.143 0.000 2.346 265 L HA 0.571 4.910 4.340 -0.001 0.000 0.276 265 L C -1.126 175.681 176.870 -0.106 0.000 1.006 265 L CA -0.777 54.091 54.840 0.046 0.000 0.817 265 L CB 1.866 43.940 42.059 0.025 0.000 1.272 265 L HN -0.228 nan 8.230 nan 0.000 0.421 266 V N 5.043 124.863 119.914 -0.158 0.000 2.914 266 V HA 0.698 4.817 4.120 -0.001 0.000 0.314 266 V C -1.112 174.912 176.094 -0.117 0.000 1.084 266 V CA -0.596 61.548 62.300 -0.260 0.000 0.963 266 V CB 2.222 33.760 31.823 -0.475 0.000 1.025 266 V HN 0.843 nan 8.190 nan 0.000 0.432 267 K N 5.145 125.481 120.400 -0.107 0.000 2.565 267 K HA 0.476 4.796 4.320 -0.001 0.000 0.251 267 K C -1.569 174.997 176.600 -0.058 0.000 0.956 267 K CA -0.576 55.680 56.287 -0.051 0.000 0.809 267 K CB 2.232 34.710 32.500 -0.036 0.000 1.267 267 K HN 0.532 nan 8.250 nan 0.000 0.438 268 I N 2.084 122.635 120.570 -0.031 0.000 2.556 268 I HA 0.157 4.327 4.170 -0.001 0.000 0.284 268 I C 1.071 177.095 176.117 -0.155 0.000 1.114 268 I CA 0.437 61.680 61.300 -0.095 0.000 1.418 268 I CB 0.834 38.796 38.000 -0.063 0.000 1.394 268 I HN 0.725 nan 8.210 nan 0.000 0.552 269 G N 2.748 111.335 108.800 -0.356 0.000 3.217 269 G HA2 0.287 4.247 3.960 -0.001 0.000 0.213 269 G HA3 0.287 4.247 3.960 -0.001 0.000 0.213 269 G C -0.670 173.739 174.900 -0.819 0.000 1.294 269 G CA -0.518 44.290 45.100 -0.487 0.000 0.987 269 G HN 0.558 nan 8.290 nan 0.000 0.584 270 D N -0.784 119.327 120.400 -0.483 0.000 3.323 270 D HA -0.169 4.470 4.640 -0.001 0.000 0.198 270 D C -0.294 175.686 176.300 -0.534 0.000 1.187 270 D CA 0.473 54.246 54.000 -0.379 0.000 0.932 270 D CB -0.772 39.885 40.800 -0.239 0.000 0.814 270 D HN 0.229 nan 8.370 nan 0.000 0.397 271 F N 0.366 120.253 119.950 -0.105 0.000 2.916 271 F HA 0.354 4.880 4.527 -0.001 0.000 0.294 271 F C 2.075 177.740 175.800 -0.225 0.000 1.189 271 F CA -0.169 57.711 58.000 -0.200 0.000 1.369 271 F CB 0.591 39.522 39.000 -0.115 0.000 0.961 271 F HN 0.313 nan 8.300 nan 0.000 0.508 272 G N 0.184 108.902 108.800 -0.137 0.000 2.443 272 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.219 272 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.219 272 G C 1.362 176.167 174.900 -0.159 0.000 1.131 272 G CA 0.549 45.575 45.100 -0.122 0.000 0.775 272 G HN 0.437 nan 8.290 nan 0.000 0.547 273 L N -0.129 120.948 121.223 -0.244 0.000 2.640 273 L HA 0.387 4.727 4.340 -0.001 0.000 0.230 273 L C 1.158 177.851 176.870 -0.296 0.000 1.123 273 L CA -0.339 54.330 54.840 -0.284 0.000 0.900 273 L CB 0.126 41.981 42.059 -0.338 0.000 1.146 273 L HN 0.193 nan 8.230 nan 0.000 0.484 274 M N 1.626 121.091 119.600 -0.224 0.000 2.217 274 M HA 0.158 4.638 4.480 -0.001 0.000 0.352 274 M C -0.416 175.822 176.300 -0.104 0.000 1.376 274 M CA 0.456 55.683 55.300 -0.123 0.000 1.107 274 M CB 0.344 32.968 32.600 0.039 0.000 1.723 274 M HN 0.069 nan 8.290 nan 0.000 0.461 275 R N 3.251 123.641 120.500 -0.184 0.000 2.919 275 R HA 0.721 5.060 4.340 -0.001 0.000 0.260 275 R C -1.085 175.113 176.300 -0.169 0.000 1.067 275 R CA -0.815 55.134 56.100 -0.251 0.000 1.003 275 R CB 1.550 31.396 30.300 -0.756 0.000 1.192 275 R HN 0.760 nan 8.270 nan 0.000 0.488 276 A N 1.811 124.490 122.820 -0.235 0.000 2.274 276 A HA 0.465 4.785 4.320 -0.001 0.000 0.309 276 A C 0.083 177.563 177.584 -0.174 0.000 1.226 276 A CA -0.624 51.147 52.037 -0.443 0.000 0.853 276 A CB 0.271 18.877 19.000 -0.657 0.000 1.146 276 A HN 0.566 nan 8.150 nan 0.000 0.518 277 L N 4.686 125.821 121.223 -0.147 0.000 2.513 277 L HA 0.201 4.541 4.340 -0.001 0.000 0.272 277 L C -1.549 175.301 176.870 -0.033 0.000 1.187 277 L CA -1.204 53.635 54.840 -0.002 0.000 0.895 277 L CB 0.297 42.359 42.059 0.005 0.000 1.147 277 L HN 0.565 nan 8.230 nan 0.000 0.483 278 P HA 0.104 nan 4.420 nan 0.000 0.274 278 P C -0.212 177.087 177.300 -0.002 0.000 1.246 278 P CA -0.525 62.569 63.100 -0.009 0.000 0.795 278 P CB 0.726 32.429 31.700 0.005 0.000 1.006 279 Q N 0.726 120.520 119.800 -0.010 0.000 2.197 279 Q HA -0.177 4.163 4.340 -0.001 0.000 0.207 279 Q C 0.249 176.255 176.000 0.010 0.000 0.984 279 Q CA 1.878 57.678 55.803 -0.005 0.000 0.869 279 Q CB -0.744 27.988 28.738 -0.009 0.000 0.906 279 Q HN 0.582 nan 8.270 nan 0.000 0.426 280 N N 0.538 119.246 118.700 0.014 0.000 2.599 280 N HA 0.208 4.948 4.740 -0.001 0.000 0.309 280 N C -1.399 174.128 175.510 0.029 0.000 1.743 280 N CA -0.167 52.893 53.050 0.018 0.000 0.918 280 N CB 0.921 39.413 38.487 0.008 0.000 1.339 280 N HN 0.004 nan 8.380 nan 0.000 0.493 281 D N 0.129 120.559 120.400 0.051 0.000 2.756 281 D HA 0.029 4.668 4.640 -0.001 0.000 0.226 281 D C -0.169 176.198 176.300 0.112 0.000 1.186 281 D CA -0.350 53.701 54.000 0.084 0.000 0.845 281 D CB 2.106 42.980 40.800 0.123 0.000 1.610 281 D HN 0.258 nan 8.370 nan 0.000 0.465 282 D N -0.765 119.704 120.400 0.115 0.000 2.348 282 D HA -0.089 4.550 4.640 -0.001 0.000 0.211 282 D C 0.520 176.958 176.300 0.231 0.000 0.998 282 D CA 0.950 55.037 54.000 0.145 0.000 0.873 282 D CB 0.267 41.117 40.800 0.084 0.000 0.925 282 D HN 0.400 nan 8.370 nan 0.000 0.524 283 H N -2.168 116.951 119.070 0.081 0.000 2.946 283 H HA 0.580 5.135 4.556 -0.001 0.000 0.365 283 H C -2.090 173.321 175.328 0.138 0.000 1.197 283 H CA -1.517 54.597 56.048 0.110 0.000 1.131 283 H CB 0.591 30.399 29.762 0.076 0.000 1.849 283 H HN -0.004 nan 8.280 nan 0.000 0.555 284 Y N 1.388 121.589 120.300 -0.166 0.000 2.396 284 Y HA 0.437 4.987 4.550 -0.000 0.000 0.332 284 Y C -1.346 174.441 175.900 -0.188 0.000 1.034 284 Y CA -0.752 57.233 58.100 -0.190 0.000 1.057 284 Y CB 1.784 40.207 38.460 -0.062 0.000 1.220 284 Y HN 0.568 nan 8.280 nan 0.000 0.440 285 V N 7.398 127.156 119.914 -0.259 0.000 2.461 285 V HA 0.196 4.316 4.120 -0.001 0.000 0.275 285 V C 0.490 176.691 176.094 0.180 0.000 1.047 285 V CA -0.443 61.843 62.300 -0.023 0.000 0.955 285 V CB 1.060 32.807 31.823 -0.126 0.000 0.988 285 V HN 0.891 nan 8.190 nan 0.000 0.471 286 M N 4.357 124.106 119.600 0.249 0.000 2.245 286 M HA 0.169 4.648 4.480 -0.001 0.000 0.344 286 M C 0.409 176.770 176.300 0.102 0.000 1.170 286 M CA 0.304 55.675 55.300 0.119 0.000 1.135 286 M CB 0.409 33.032 32.600 0.037 0.000 1.574 286 M HN 0.679 nan 8.290 nan 0.000 0.452 287 Q N 2.221 122.070 119.800 0.081 0.000 2.394 287 Q HA 0.000 4.340 4.340 -0.001 0.000 0.248 287 Q C 0.546 176.626 176.000 0.134 0.000 0.992 287 Q CA -0.119 55.763 55.803 0.132 0.000 0.888 287 Q CB 0.697 29.585 28.738 0.250 0.000 1.257 287 Q HN 0.732 nan 8.270 nan 0.000 0.462 288 E N 0.714 121.019 120.200 0.175 0.000 2.160 288 E HA -0.237 4.113 4.350 -0.001 0.000 0.195 288 E C 1.508 178.192 176.600 0.141 0.000 0.991 288 E CA 1.098 57.580 56.400 0.136 0.000 0.810 288 E CB 0.107 29.873 29.700 0.110 0.000 0.742 288 E HN 0.617 nan 8.360 nan 0.000 0.466 289 H N -0.810 118.276 119.070 0.027 0.000 2.553 289 H HA 0.199 4.754 4.556 -0.001 0.000 0.265 289 H C 0.566 175.899 175.328 0.008 0.000 0.964 289 H CA -0.109 55.950 56.048 0.018 0.000 1.156 289 H CB 0.011 29.780 29.762 0.011 0.000 1.411 289 H HN -0.069 nan 8.280 nan 0.000 0.558 290 R N 0.818 121.032 120.500 -0.476 0.000 2.531 290 R HA 0.466 4.805 4.340 -0.001 0.000 0.260 290 R C -0.135 176.072 176.300 -0.154 0.000 1.144 290 R CA -0.561 55.316 56.100 -0.373 0.000 1.171 290 R CB 0.842 30.911 30.300 -0.384 0.000 1.199 290 R HN 0.108 nan 8.270 nan 0.000 0.594 291 K N 0.561 120.877 120.400 -0.140 0.000 2.550 291 K HA 0.358 4.678 4.320 -0.001 0.000 0.252 291 K C -1.625 174.898 176.600 -0.127 0.000 0.943 291 K CA -0.645 55.575 56.287 -0.112 0.000 0.806 291 K CB 2.529 34.949 32.500 -0.134 0.000 1.289 291 K HN 0.201 nan 8.250 nan 0.000 0.435 292 V N 2.698 122.557 119.914 -0.091 0.000 2.531 292 V HA 0.289 4.409 4.120 -0.001 0.000 0.301 292 V C -2.343 173.673 176.094 -0.130 0.000 1.034 292 V CA -2.150 60.110 62.300 -0.066 0.000 0.865 292 V CB 1.681 33.549 31.823 0.076 0.000 0.995 292 V HN 0.605 nan 8.190 nan 0.000 0.424 293 P HA 0.025 nan 4.420 nan 0.000 0.261 293 P C 0.340 177.734 177.300 0.156 0.000 1.165 293 P CA 0.311 63.343 63.100 -0.114 0.000 0.759 293 P CB 0.189 31.857 31.700 -0.052 0.000 0.772 294 F N 2.413 122.519 119.950 0.261 0.000 2.171 294 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 294 F C 2.340 178.317 175.800 0.295 0.000 1.090 294 F CA 1.572 59.700 58.000 0.213 0.000 1.293 294 F CB -1.571 37.498 39.000 0.116 0.000 1.013 294 F HN 0.331 nan 8.300 nan 0.000 0.486 295 A N -1.348 121.823 122.820 0.585 0.000 2.209 295 A HA -0.119 4.201 4.320 -0.001 0.000 0.212 295 A C 1.672 179.476 177.584 0.365 0.000 1.158 295 A CA 0.594 52.895 52.037 0.439 0.000 0.742 295 A CB -1.096 18.084 19.000 0.300 0.000 0.790 295 A HN 0.623 nan 8.150 nan 0.000 0.472 296 W N -1.531 119.954 121.300 0.308 0.000 3.220 296 W HA 0.185 4.845 4.660 -0.001 0.000 0.328 296 W C -0.322 176.431 176.519 0.390 0.000 1.205 296 W CA -0.976 56.581 57.345 0.352 0.000 1.773 296 W CB -0.056 29.584 29.460 0.299 0.000 1.086 296 W HN 0.082 nan 8.180 nan 0.000 0.622 297 C N 1.606 121.190 119.300 0.473 0.000 2.452 297 C HA 0.620 5.079 4.460 -0.001 0.000 0.379 297 C C 1.196 176.036 174.990 -0.250 0.000 1.275 297 C CA -0.592 58.535 59.018 0.182 0.000 2.056 297 C CB 0.084 27.916 27.740 0.153 0.000 2.506 297 C HN 0.231 nan 8.230 nan 0.000 0.560 298 A N 5.284 127.728 122.820 -0.626 0.000 2.406 298 A HA 0.385 4.705 4.320 -0.001 0.000 0.243 298 A C -1.211 175.797 177.584 -0.960 0.000 1.082 298 A CA -0.668 50.492 52.037 -1.461 0.000 0.786 298 A CB -0.200 18.221 19.000 -0.964 0.000 1.029 298 A HN 0.698 nan 8.150 nan 0.000 0.495 299 P HA -0.229 nan 4.420 nan 0.000 0.216 299 P C 1.410 178.448 177.300 -0.437 0.000 1.153 299 P CA 1.718 64.456 63.100 -0.605 0.000 0.858 299 P CB 0.018 31.374 31.700 -0.574 0.000 0.789 300 E N 0.123 120.052 120.200 -0.451 0.000 2.085 300 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 300 E C 1.709 178.131 176.600 -0.297 0.000 0.994 300 E CA 1.783 58.001 56.400 -0.303 0.000 0.801 300 E CB -1.358 28.197 29.700 -0.242 0.000 0.743 300 E HN 0.161 nan 8.360 nan 0.000 0.453 301 S N 1.548 116.979 115.700 -0.448 0.000 2.370 301 S HA -0.075 4.395 4.470 -0.001 0.000 0.226 301 S C 2.203 176.657 174.600 -0.244 0.000 1.033 301 S CA 1.371 59.243 58.200 -0.547 0.000 1.011 301 S CB -0.353 62.250 63.200 -0.995 0.000 0.852 301 S HN 0.244 nan 8.310 nan 0.000 0.457 302 L N 0.696 121.793 121.223 -0.210 0.000 2.201 302 L HA -0.048 4.292 4.340 -0.001 0.000 0.212 302 L C 2.421 179.222 176.870 -0.115 0.000 1.105 302 L CA 1.057 55.824 54.840 -0.121 0.000 0.775 302 L CB -0.332 41.626 42.059 -0.170 0.000 0.913 302 L HN 0.246 nan 8.230 nan 0.000 0.440 303 K N -0.457 119.863 120.400 -0.133 0.000 2.067 303 K HA -0.012 4.308 4.320 -0.001 0.000 0.203 303 K C 1.472 178.041 176.600 -0.053 0.000 1.048 303 K CA 1.720 57.950 56.287 -0.095 0.000 0.954 303 K CB 0.136 32.575 32.500 -0.100 0.000 0.737 303 K HN 0.334 nan 8.250 nan 0.000 0.444 304 T N -2.326 112.200 114.554 -0.047 0.000 3.275 304 T HA 0.294 4.644 4.350 -0.001 0.000 0.298 304 T C 0.077 174.794 174.700 0.028 0.000 0.988 304 T CA -0.569 61.530 62.100 -0.003 0.000 0.936 304 T CB 0.364 69.239 68.868 0.011 0.000 1.159 304 T HN 0.121 nan 8.240 nan 0.000 0.519 305 R N 0.282 120.800 120.500 0.031 0.000 3.878 305 R HA -0.112 4.228 4.340 -0.001 0.000 0.330 305 R C -0.736 175.680 176.300 0.192 0.000 1.186 305 R CA 0.871 57.062 56.100 0.150 0.000 0.885 305 R CB -2.872 27.534 30.300 0.176 0.000 1.377 305 R HN 0.480 nan 8.270 nan 0.000 0.523 306 T N 0.957 115.517 114.554 0.010 0.000 2.817 306 T HA 0.573 4.922 4.350 -0.001 0.000 0.293 306 T C -0.085 174.566 174.700 -0.081 0.000 0.964 306 T CA 0.246 62.382 62.100 0.059 0.000 1.085 306 T CB 0.564 69.484 68.868 0.087 0.000 0.921 306 T HN 0.086 nan 8.240 nan 0.000 0.502 307 F N 1.306 121.298 119.950 0.070 0.000 2.593 307 F HA 0.699 5.225 4.527 -0.001 0.000 0.320 307 F C 0.500 176.362 175.800 0.104 0.000 1.060 307 F CA -0.622 57.428 58.000 0.083 0.000 0.940 307 F CB 2.321 41.361 39.000 0.067 0.000 1.268 307 F HN 0.687 nan 8.300 nan 0.000 0.475 308 S N -1.074 114.795 115.700 0.280 0.000 2.627 308 S HA 0.239 4.708 4.470 -0.001 0.000 0.268 308 S C -0.013 174.704 174.600 0.195 0.000 1.130 308 S CA -0.947 57.365 58.200 0.187 0.000 0.819 308 S CB 1.097 64.413 63.200 0.193 0.000 1.100 308 S HN 0.679 nan 8.310 nan 0.000 0.465 309 H N 0.708 119.898 119.070 0.201 0.000 2.400 309 H HA -0.155 4.401 4.556 -0.001 0.000 0.295 309 H C 2.333 177.758 175.328 0.161 0.000 1.118 309 H CA 2.413 58.584 56.048 0.204 0.000 1.256 309 H CB -0.559 29.291 29.762 0.146 0.000 1.365 309 H HN 0.792 nan 8.280 nan 0.000 0.502 310 A N 0.497 123.467 122.820 0.250 0.000 1.930 310 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 310 A C 2.690 180.402 177.584 0.212 0.000 1.176 310 A CA 1.426 53.561 52.037 0.164 0.000 0.632 310 A CB -0.477 18.598 19.000 0.124 0.000 0.819 310 A HN 0.505 nan 8.150 nan 0.000 0.445 311 S N -0.015 115.807 115.700 0.204 0.000 2.423 311 S HA -0.160 4.309 4.470 -0.001 0.000 0.231 311 S C 1.348 176.167 174.600 0.364 0.000 1.014 311 S CA 1.532 59.857 58.200 0.209 0.000 0.965 311 S CB -0.411 62.811 63.200 0.038 0.000 0.785 311 S HN 0.434 nan 8.310 nan 0.000 0.495 312 D N 1.508 122.144 120.400 0.393 0.000 2.117 312 D HA 0.002 4.641 4.640 -0.001 0.000 0.198 312 D C 2.049 178.679 176.300 0.551 0.000 0.982 312 D CA 1.475 55.772 54.000 0.495 0.000 0.828 312 D CB -0.821 40.306 40.800 0.545 0.000 0.967 312 D HN 0.409 nan 8.370 nan 0.000 0.464 313 T N 0.370 115.129 114.554 0.341 0.000 2.720 313 T HA -0.187 4.163 4.350 -0.001 0.000 0.268 313 T C 1.590 176.490 174.700 0.332 0.000 1.037 313 T CA 1.034 63.206 62.100 0.121 0.000 1.144 313 T CB -0.273 68.504 68.868 -0.152 0.000 0.864 313 T HN 0.342 nan 8.240 nan 0.000 0.444 314 W N 1.927 123.359 121.300 0.220 0.000 2.335 314 W HA -0.126 4.533 4.660 -0.000 0.000 0.311 314 W C 1.836 178.611 176.519 0.426 0.000 1.213 314 W CA 1.288 58.823 57.345 0.317 0.000 1.274 314 W CB -0.619 29.005 29.460 0.273 0.000 1.148 314 W HN 0.328 nan 8.180 nan 0.000 0.498 315 M N -0.692 119.357 119.600 0.748 0.000 2.394 315 M HA -0.151 4.329 4.480 -0.001 0.000 0.264 315 M C 2.068 178.701 176.300 0.556 0.000 1.073 315 M CA 1.367 57.080 55.300 0.689 0.000 1.111 315 M CB -1.031 31.954 32.600 0.641 0.000 1.401 315 M HN -0.106 nan 8.290 nan 0.000 0.448 316 F N 1.449 121.621 119.950 0.370 0.000 2.325 316 F HA 0.079 4.606 4.527 -0.001 0.000 0.299 316 F C 2.070 177.963 175.800 0.154 0.000 1.090 316 F CA 1.321 59.494 58.000 0.289 0.000 1.392 316 F CB -0.520 38.714 39.000 0.389 0.000 1.053 316 F HN 0.038 nan 8.300 nan 0.000 0.521 317 G N 0.132 108.860 108.800 -0.119 0.000 2.404 317 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.215 317 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.215 317 G C 1.698 176.601 174.900 0.005 0.000 1.174 317 G CA 1.105 45.912 45.100 -0.489 0.000 0.780 317 G HN 0.299 nan 8.290 nan 0.000 0.537 318 V N 1.051 121.180 119.914 0.358 0.000 2.469 318 V HA -0.169 3.950 4.120 -0.001 0.000 0.251 318 V C 3.053 179.300 176.094 0.254 0.000 1.064 318 V CA 2.231 64.703 62.300 0.287 0.000 1.066 318 V CB -0.798 31.079 31.823 0.090 0.000 0.667 318 V HN 0.366 nan 8.190 nan 0.000 0.461 319 T N 0.204 114.887 114.554 0.215 0.000 2.896 319 T HA 0.018 4.368 4.350 -0.001 0.000 0.263 319 T C 1.870 176.606 174.700 0.061 0.000 1.050 319 T CA 1.095 63.312 62.100 0.197 0.000 1.140 319 T CB -0.175 68.804 68.868 0.185 0.000 0.877 319 T HN 0.311 nan 8.240 nan 0.000 0.457 320 L N -0.698 120.461 121.223 -0.107 0.000 2.046 320 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 320 L C 2.407 179.418 176.870 0.234 0.000 1.077 320 L CA 1.435 56.279 54.840 0.006 0.000 0.747 320 L CB -0.518 41.439 42.059 -0.171 0.000 0.896 320 L HN 0.375 nan 8.230 nan 0.000 0.432 321 W N 1.456 122.784 121.300 0.048 0.000 2.335 321 W HA -0.215 4.445 4.660 -0.000 0.000 0.311 321 W C 2.504 179.041 176.519 0.030 0.000 1.213 321 W CA 1.815 59.209 57.345 0.082 0.000 1.274 321 W CB -0.065 29.456 29.460 0.101 0.000 1.148 321 W HN 0.087 nan 8.180 nan 0.000 0.498 322 E N -0.277 120.057 120.200 0.224 0.000 2.049 322 E HA -0.327 4.023 4.350 -0.001 0.000 0.198 322 E C 2.183 178.695 176.600 -0.148 0.000 1.007 322 E CA 2.144 58.564 56.400 0.033 0.000 0.809 322 E CB -0.718 29.105 29.700 0.204 0.000 0.749 322 E HN 0.386 nan 8.360 nan 0.000 0.450 323 M N -0.465 119.060 119.600 -0.125 0.000 2.106 323 M HA -0.212 4.268 4.480 -0.001 0.000 0.259 323 M C 1.922 177.840 176.300 -0.638 0.000 1.068 323 M CA 1.727 56.826 55.300 -0.335 0.000 1.100 323 M CB -0.214 32.212 32.600 -0.290 0.000 1.351 323 M HN 0.067 nan 8.290 nan 0.000 0.404 324 F N -0.918 118.744 119.950 -0.480 0.000 2.619 324 F HA -0.028 4.499 4.527 -0.001 0.000 0.293 324 F C 2.662 178.008 175.800 -0.757 0.000 1.119 324 F CA 1.223 58.839 58.000 -0.640 0.000 1.445 324 F CB -0.414 38.366 39.000 -0.367 0.000 1.119 324 F HN 0.209 nan 8.300 nan 0.000 0.573 325 T N -3.565 110.673 114.554 -0.526 0.000 3.113 325 T HA -0.125 4.225 4.350 -0.001 0.000 0.256 325 T C 0.099 174.721 174.700 -0.130 0.000 1.131 325 T CA 0.205 62.042 62.100 -0.438 0.000 1.074 325 T CB -1.090 67.270 68.868 -0.847 0.000 0.944 325 T HN 0.356 nan 8.240 nan 0.000 0.516 326 Y N 0.693 120.869 120.300 -0.208 0.000 3.178 326 Y HA -0.050 4.500 4.550 -0.001 0.000 0.200 326 Y C 1.309 177.140 175.900 -0.115 0.000 1.427 326 Y CA 0.562 58.579 58.100 -0.139 0.000 1.250 326 Y CB -2.277 36.157 38.460 -0.043 0.000 1.421 326 Y HN 0.672 nan 8.280 nan 0.000 0.506 327 G N -0.578 108.189 108.800 -0.054 0.000 2.131 327 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.201 327 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.201 327 G C 0.003 174.911 174.900 0.013 0.000 1.000 327 G CA -0.098 45.001 45.100 -0.003 0.000 0.680 327 G HN 0.528 nan 8.290 nan 0.000 0.514 328 Q N -0.299 119.453 119.800 -0.079 0.000 2.317 328 Q HA 0.436 4.776 4.340 -0.001 0.000 0.229 328 Q C -0.058 176.027 176.000 0.141 0.000 0.984 328 Q CA -0.280 55.506 55.803 -0.028 0.000 0.911 328 Q CB 1.173 29.797 28.738 -0.190 0.000 1.217 328 Q HN 0.392 nan 8.270 nan 0.000 0.501 329 E N 2.734 123.056 120.200 0.203 0.000 2.109 329 E HA 0.239 4.588 4.350 -0.001 0.000 0.278 329 E C -2.295 174.414 176.600 0.180 0.000 0.954 329 E CA -2.123 54.416 56.400 0.232 0.000 0.779 329 E CB 1.052 30.876 29.700 0.206 0.000 1.093 329 E HN 0.283 nan 8.360 nan 0.000 0.401 330 P HA -0.077 nan 4.420 nan 0.000 0.271 330 P C -0.642 176.486 177.300 -0.287 0.000 1.216 330 P CA 0.160 62.936 63.100 -0.541 0.000 0.776 330 P CB 0.176 31.284 31.700 -0.987 0.000 0.881 331 W N 0.096 121.251 121.300 -0.242 0.000 4.973 331 W HA -0.226 4.434 4.660 -0.000 0.000 0.350 331 W C 0.761 177.269 176.519 -0.017 0.000 1.280 331 W CA -0.532 56.739 57.345 -0.124 0.000 0.854 331 W CB -2.372 27.008 29.460 -0.134 0.000 2.367 331 W HN 0.362 nan 8.180 nan 0.000 1.511 332 I N 1.420 122.092 120.570 0.170 0.000 3.184 332 I HA -0.078 4.092 4.170 -0.001 0.000 0.333 332 I C 1.642 177.855 176.117 0.160 0.000 1.214 332 I CA 2.422 63.817 61.300 0.159 0.000 1.465 332 I CB 0.161 38.240 38.000 0.131 0.000 1.308 332 I HN 0.454 nan 8.210 nan 0.000 0.525 333 G N 5.658 114.545 108.800 0.144 0.000 2.267 333 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.257 333 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.257 333 G C 0.173 175.140 174.900 0.113 0.000 0.998 333 G CA 0.263 45.433 45.100 0.118 0.000 0.620 333 G HN 0.544 nan 8.290 nan 0.000 0.529 334 L N 2.226 123.531 121.223 0.138 0.000 2.307 334 L HA 0.389 4.729 4.340 -0.001 0.000 0.282 334 L C 0.719 177.655 176.870 0.110 0.000 1.051 334 L CA -0.928 53.968 54.840 0.093 0.000 0.804 334 L CB 1.034 43.131 42.059 0.062 0.000 1.197 334 L HN 0.451 nan 8.230 nan 0.000 0.431 335 N N 1.583 120.324 118.700 0.070 0.000 2.483 335 N HA 0.066 4.806 4.740 -0.001 0.000 0.269 335 N C 1.043 176.542 175.510 -0.018 0.000 1.209 335 N CA -0.053 53.054 53.050 0.094 0.000 0.969 335 N CB 1.492 40.014 38.487 0.059 0.000 1.173 335 N HN 0.737 nan 8.380 nan 0.000 0.475 336 G N 0.867 109.617 108.800 -0.084 0.000 2.596 336 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.223 336 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.223 336 G C 1.416 176.065 174.900 -0.417 0.000 1.120 336 G CA 1.098 45.850 45.100 -0.580 0.000 0.752 336 G HN 0.606 nan 8.290 nan 0.000 0.596 337 S N -0.202 115.324 115.700 -0.290 0.000 2.371 337 S HA -0.074 4.396 4.470 -0.001 0.000 0.224 337 S C 2.403 176.897 174.600 -0.177 0.000 1.029 337 S CA 1.375 59.446 58.200 -0.215 0.000 0.978 337 S CB -0.203 62.901 63.200 -0.161 0.000 0.833 337 S HN 0.572 nan 8.310 nan 0.000 0.466 338 Q N 0.411 120.112 119.800 -0.165 0.000 2.112 338 Q HA -0.108 4.232 4.340 -0.001 0.000 0.206 338 Q C 2.035 177.894 176.000 -0.234 0.000 0.987 338 Q CA 1.473 57.177 55.803 -0.166 0.000 0.858 338 Q CB -0.287 28.378 28.738 -0.121 0.000 0.905 338 Q HN 0.545 nan 8.270 nan 0.000 0.420 339 I N -0.006 120.382 120.570 -0.304 0.000 2.163 339 I HA -0.257 3.913 4.170 -0.001 0.000 0.240 339 I C 2.265 178.132 176.117 -0.417 0.000 1.081 339 I CA 0.586 61.575 61.300 -0.518 0.000 1.353 339 I CB -0.361 37.382 38.000 -0.429 0.000 1.054 339 I HN 0.255 nan 8.210 nan 0.000 0.407 340 L N 0.795 121.848 121.223 -0.283 0.000 2.043 340 L HA -0.305 4.035 4.340 -0.001 0.000 0.212 340 L C 2.530 179.305 176.870 -0.157 0.000 1.075 340 L CA 2.116 56.824 54.840 -0.220 0.000 0.752 340 L CB -1.021 40.918 42.059 -0.200 0.000 0.891 340 L HN 0.235 nan 8.230 nan 0.000 0.432 341 H N -0.061 118.875 119.070 -0.223 0.000 2.289 341 H HA -0.180 4.376 4.556 -0.001 0.000 0.296 341 H C 2.218 177.435 175.328 -0.184 0.000 1.091 341 H CA 2.498 58.440 56.048 -0.176 0.000 1.274 341 H CB 0.042 29.706 29.762 -0.163 0.000 1.364 341 H HN 0.353 nan 8.280 nan 0.000 0.490 342 K N -0.173 120.109 120.400 -0.197 0.000 2.002 342 K HA -0.112 4.208 4.320 -0.001 0.000 0.209 342 K C 2.314 178.791 176.600 -0.206 0.000 1.048 342 K CA 1.893 58.023 56.287 -0.263 0.000 0.930 342 K CB -0.212 31.964 32.500 -0.541 0.000 0.714 342 K HN 0.536 nan 8.250 nan 0.000 0.438 343 I N -1.987 118.451 120.570 -0.221 0.000 2.761 343 I HA -0.048 4.122 4.170 -0.001 0.000 0.261 343 I C 1.404 177.530 176.117 0.016 0.000 1.198 343 I CA 1.543 62.815 61.300 -0.048 0.000 1.482 343 I CB 0.077 38.066 38.000 -0.018 0.000 1.100 343 I HN -0.021 nan 8.210 nan 0.000 0.445 344 D N 0.399 120.760 120.400 -0.065 0.000 2.504 344 D HA 0.039 4.678 4.640 -0.001 0.000 0.276 344 D C 1.946 178.188 176.300 -0.098 0.000 1.073 344 D CA 0.282 54.276 54.000 -0.011 0.000 0.905 344 D CB 0.416 41.189 40.800 -0.045 0.000 1.350 344 D HN -0.047 nan 8.370 nan 0.000 0.496 345 K N 0.274 120.538 120.400 -0.227 0.000 2.186 345 K HA 0.174 4.494 4.320 -0.001 0.000 0.202 345 K C 1.304 177.708 176.600 -0.326 0.000 1.052 345 K CA 0.975 57.047 56.287 -0.358 0.000 0.965 345 K CB 0.280 32.309 32.500 -0.785 0.000 0.746 345 K HN 0.080 nan 8.250 nan 0.000 0.457 346 E N -2.180 117.849 120.200 -0.285 0.000 2.485 346 E HA 0.156 4.506 4.350 -0.001 0.000 0.213 346 E C 0.492 177.043 176.600 -0.081 0.000 0.923 346 E CA 0.417 56.711 56.400 -0.177 0.000 1.054 346 E CB 1.082 30.689 29.700 -0.154 0.000 1.077 346 E HN 0.335 nan 8.360 nan 0.000 0.509 347 G N 2.545 111.313 108.800 -0.054 0.000 2.168 347 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.263 347 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.263 347 G C 0.117 175.048 174.900 0.051 0.000 0.977 347 G CA 0.709 45.821 45.100 0.020 0.000 0.659 347 G HN 0.327 nan 8.290 nan 0.000 0.533 348 E N -0.052 120.169 120.200 0.035 0.000 2.415 348 E HA 0.427 4.777 4.350 -0.001 0.000 0.262 348 E C 0.851 177.536 176.600 0.142 0.000 1.038 348 E CA -0.012 56.444 56.400 0.094 0.000 0.921 348 E CB 0.343 30.110 29.700 0.112 0.000 0.950 348 E HN 0.246 nan 8.360 nan 0.000 0.438 349 R N 1.677 122.252 120.500 0.125 0.000 2.950 349 R HA 0.504 4.844 4.340 -0.001 0.000 0.253 349 R C -0.961 175.205 176.300 -0.222 0.000 1.168 349 R CA -0.995 55.068 56.100 -0.061 0.000 1.014 349 R CB 0.580 30.817 30.300 -0.105 0.000 1.228 349 R HN 0.465 nan 8.270 nan 0.000 0.487 350 L N 3.685 124.485 121.223 -0.705 0.000 2.349 350 L HA 0.386 4.726 4.340 -0.001 0.000 0.275 350 L C -1.705 175.014 176.870 -0.251 0.000 1.115 350 L CA -1.526 52.742 54.840 -0.954 0.000 0.820 350 L CB 0.877 41.865 42.059 -1.784 0.000 1.135 350 L HN 0.337 nan 8.230 nan 0.000 0.445 351 P HA 0.059 nan 4.420 nan 0.000 0.274 351 P C -0.811 176.470 177.300 -0.032 0.000 1.231 351 P CA -0.693 62.416 63.100 0.015 0.000 0.790 351 P CB 0.677 32.380 31.700 0.004 0.000 0.951 352 R N 3.360 123.458 120.500 -0.669 0.000 2.502 352 R HA 0.079 4.419 4.340 -0.001 0.000 0.292 352 R C -1.945 174.146 176.300 -0.349 0.000 0.998 352 R CA -1.068 54.374 56.100 -1.096 0.000 1.056 352 R CB -0.588 28.898 30.300 -1.356 0.000 0.939 352 R HN 0.367 nan 8.270 nan 0.000 0.411 353 P HA -0.067 nan 4.420 nan 0.000 0.261 353 P C -0.580 176.647 177.300 -0.123 0.000 1.183 353 P CA 0.239 63.226 63.100 -0.189 0.000 0.761 353 P CB 0.316 31.884 31.700 -0.220 0.000 0.785 354 E N 3.466 123.619 120.200 -0.077 0.000 3.056 354 E HA -0.210 4.140 4.350 -0.001 0.000 0.264 354 E C 0.210 176.824 176.600 0.024 0.000 0.899 354 E CA 0.902 57.289 56.400 -0.023 0.000 0.966 354 E CB -0.336 29.365 29.700 0.001 0.000 0.913 354 E HN 0.408 nan 8.360 nan 0.000 0.522 355 D N 0.781 121.195 120.400 0.022 0.000 2.837 355 D HA -0.251 4.388 4.640 -0.001 0.000 0.195 355 D C -0.066 176.274 176.300 0.067 0.000 1.033 355 D CA 1.296 55.333 54.000 0.061 0.000 1.021 355 D CB -2.108 38.763 40.800 0.119 0.000 1.101 355 D HN 0.487 nan 8.370 nan 0.000 0.431 356 C N 2.542 121.852 119.300 0.016 0.000 2.394 356 C HA 0.495 4.955 4.460 -0.001 0.000 0.362 356 C C -1.738 173.207 174.990 -0.075 0.000 1.268 356 C CA -1.465 57.530 59.018 -0.039 0.000 1.828 356 C CB 0.171 27.805 27.740 -0.177 0.000 2.442 356 C HN 0.026 nan 8.230 nan 0.000 0.549 357 P HA -0.020 nan 4.420 nan 0.000 0.271 357 P C 0.335 177.614 177.300 -0.034 0.000 1.228 357 P CA 0.520 63.598 63.100 -0.038 0.000 0.797 357 P CB 0.467 32.150 31.700 -0.028 0.000 0.914 358 Q N 1.309 121.107 119.800 -0.004 0.000 2.163 358 Q HA -0.129 4.211 4.340 -0.001 0.000 0.198 358 Q C 1.136 177.145 176.000 0.015 0.000 0.954 358 Q CA 1.879 57.705 55.803 0.038 0.000 0.851 358 Q CB -0.694 28.061 28.738 0.029 0.000 0.928 358 Q HN 0.514 nan 8.270 nan 0.000 0.459 359 D N -1.086 119.297 120.400 -0.029 0.000 2.340 359 D HA -0.028 4.612 4.640 -0.001 0.000 0.220 359 D C 1.358 177.611 176.300 -0.079 0.000 1.039 359 D CA 0.247 54.211 54.000 -0.060 0.000 0.866 359 D CB -0.061 40.704 40.800 -0.058 0.000 0.913 359 D HN 0.446 nan 8.370 nan 0.000 0.523 360 I N -0.685 119.827 120.570 -0.098 0.000 2.628 360 I HA -0.088 4.082 4.170 -0.001 0.000 0.255 360 I C 1.910 177.909 176.117 -0.195 0.000 1.119 360 I CA 0.200 61.395 61.300 -0.176 0.000 1.448 360 I CB -0.294 37.518 38.000 -0.313 0.000 1.133 360 I HN -0.095 nan 8.210 nan 0.000 0.438 361 Y N 2.397 122.546 120.300 -0.252 0.000 2.403 361 Y HA -0.221 4.329 4.550 -0.001 0.000 0.291 361 Y C 2.102 177.909 175.900 -0.155 0.000 1.143 361 Y CA 1.376 59.362 58.100 -0.189 0.000 1.257 361 Y CB -0.531 37.868 38.460 -0.101 0.000 0.984 361 Y HN 0.189 nan 8.280 nan 0.000 0.550 362 N N -0.469 118.085 118.700 -0.243 0.000 2.354 362 N HA -0.115 4.625 4.740 -0.001 0.000 0.179 362 N C 1.631 176.963 175.510 -0.298 0.000 1.021 362 N CA 1.248 54.114 53.050 -0.305 0.000 0.887 362 N CB -0.235 38.145 38.487 -0.178 0.000 0.974 362 N HN 0.218 nan 8.380 nan 0.000 0.437 363 V N 0.969 120.743 119.914 -0.233 0.000 2.358 363 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 363 V C 2.208 178.083 176.094 -0.366 0.000 1.047 363 V CA 1.560 63.769 62.300 -0.151 0.000 1.035 363 V CB -0.473 31.333 31.823 -0.029 0.000 0.658 363 V HN 0.375 nan 8.190 nan 0.000 0.452 364 M N -0.674 118.585 119.600 -0.568 0.000 2.149 364 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 364 M C 2.201 177.654 176.300 -1.411 0.000 1.064 364 M CA 1.560 56.196 55.300 -1.106 0.000 1.102 364 M CB -0.695 31.264 32.600 -1.069 0.000 1.369 364 M HN 0.219 nan 8.290 nan 0.000 0.408 365 V N 0.616 120.026 119.914 -0.840 0.000 2.407 365 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 365 V C 2.318 178.214 176.094 -0.330 0.000 1.055 365 V CA 1.777 63.792 62.300 -0.475 0.000 1.049 365 V CB -0.782 30.812 31.823 -0.382 0.000 0.662 365 V HN 0.549 nan 8.190 nan 0.000 0.455 366 Q N -1.499 118.110 119.800 -0.319 0.000 2.245 366 Q HA -0.140 4.199 4.340 -0.001 0.000 0.201 366 Q C 2.349 178.238 176.000 -0.185 0.000 0.955 366 Q CA 1.535 57.244 55.803 -0.156 0.000 0.870 366 Q CB -0.346 28.365 28.738 -0.045 0.000 0.945 366 Q HN 0.627 nan 8.270 nan 0.000 0.461 367 C N -0.050 119.005 119.300 -0.409 0.000 2.409 367 C HA -0.125 4.334 4.460 -0.001 0.000 0.284 367 C C 1.304 176.120 174.990 -0.290 0.000 1.354 367 C CA 0.291 59.070 59.018 -0.398 0.000 1.787 367 C CB -0.901 26.440 27.740 -0.664 0.000 1.900 367 C HN 0.613 nan 8.230 nan 0.000 0.520 368 W N 0.614 121.715 121.300 -0.331 0.000 3.223 368 W HA 0.518 5.177 4.660 -0.000 0.000 0.389 368 W C 0.822 177.337 176.519 -0.008 0.000 1.118 368 W CA -1.255 55.753 57.345 -0.562 0.000 1.902 368 W CB -1.131 27.822 29.460 -0.844 0.000 1.094 368 W HN 0.188 nan 8.180 nan 0.000 0.666 369 A N 1.103 124.072 122.820 0.248 0.000 2.537 369 A HA -0.078 4.241 4.320 -0.001 0.000 0.260 369 A C 1.680 179.487 177.584 0.373 0.000 1.082 369 A CA 0.378 52.566 52.037 0.252 0.000 0.765 369 A CB -0.207 18.886 19.000 0.155 0.000 1.019 369 A HN 0.420 nan 8.150 nan 0.000 0.507 370 H N 2.976 122.213 119.070 0.278 0.000 2.325 370 H HA -0.120 4.436 4.556 -0.001 0.000 0.293 370 H C 0.162 175.577 175.328 0.144 0.000 1.106 370 H CA 2.013 58.201 56.048 0.234 0.000 1.247 370 H CB 0.143 29.983 29.762 0.130 0.000 1.359 370 H HN 0.618 nan 8.280 nan 0.000 0.488 371 K N 1.566 122.141 120.400 0.292 0.000 2.383 371 K HA 0.033 4.353 4.320 -0.001 0.000 0.286 371 K C -1.814 174.848 176.600 0.104 0.000 1.051 371 K CA -1.349 55.044 56.287 0.176 0.000 0.974 371 K CB 0.992 33.585 32.500 0.155 0.000 0.968 371 K HN 0.267 nan 8.250 nan 0.000 0.475 372 P HA -0.183 nan 4.420 nan 0.000 0.216 372 P C 0.552 177.891 177.300 0.066 0.000 1.150 372 P CA 1.332 64.469 63.100 0.062 0.000 0.843 372 P CB 0.313 32.030 31.700 0.029 0.000 0.787 373 E N -0.725 119.508 120.200 0.054 0.000 2.204 373 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 373 E C 1.370 177.995 176.600 0.041 0.000 0.990 373 E CA 1.032 57.457 56.400 0.042 0.000 0.821 373 E CB -0.627 29.094 29.700 0.034 0.000 0.750 373 E HN 0.303 nan 8.360 nan 0.000 0.477 374 D N 0.180 120.614 120.400 0.058 0.000 2.355 374 D HA -0.017 4.623 4.640 -0.001 0.000 0.218 374 D C 0.181 176.513 176.300 0.053 0.000 1.004 374 D CA 0.327 54.361 54.000 0.057 0.000 0.880 374 D CB 0.130 40.975 40.800 0.075 0.000 0.911 374 D HN 0.101 nan 8.370 nan 0.000 0.528 375 R N 1.778 122.309 120.500 0.053 0.000 2.490 375 R HA 0.281 4.620 4.340 -0.001 0.000 0.280 375 R C -2.224 174.054 176.300 -0.038 0.000 1.077 375 R CA -1.226 54.891 56.100 0.027 0.000 1.065 375 R CB 0.073 30.410 30.300 0.062 0.000 1.003 375 R HN 0.005 nan 8.270 nan 0.000 0.470 376 P HA 0.071 nan 4.420 nan 0.000 0.282 376 P C -0.147 176.983 177.300 -0.282 0.000 1.249 376 P CA -0.491 62.510 63.100 -0.165 0.000 0.806 376 P CB 0.861 32.439 31.700 -0.203 0.000 0.984 377 T N -1.265 113.133 114.554 -0.259 0.000 2.701 377 T HA 0.149 4.499 4.350 -0.001 0.000 0.303 377 T C 0.819 175.312 174.700 -0.345 0.000 1.030 377 T CA 0.066 62.002 62.100 -0.273 0.000 1.010 377 T CB -0.098 68.672 68.868 -0.163 0.000 1.007 377 T HN 0.106 nan 8.240 nan 0.000 0.532 378 F N -0.222 119.622 119.950 -0.177 0.000 2.512 378 F HA 0.160 4.686 4.527 -0.000 0.000 0.296 378 F C 2.448 178.119 175.800 -0.215 0.000 1.110 378 F CA -0.002 57.862 58.000 -0.225 0.000 1.446 378 F CB -0.555 38.321 39.000 -0.207 0.000 1.092 378 F HN 0.340 nan 8.300 nan 0.000 0.554 379 V N -0.196 119.707 119.914 -0.017 0.000 2.358 379 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 379 V C 2.608 178.601 176.094 -0.169 0.000 1.047 379 V CA 1.776 64.036 62.300 -0.067 0.000 1.035 379 V CB -1.319 30.468 31.823 -0.060 0.000 0.658 379 V HN 0.314 nan 8.190 nan 0.000 0.452 380 A N -0.302 122.354 122.820 -0.273 0.000 1.933 380 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 380 A C 2.217 179.323 177.584 -0.797 0.000 1.175 380 A CA 1.784 53.492 52.037 -0.549 0.000 0.628 380 A CB -0.511 18.164 19.000 -0.542 0.000 0.814 380 A HN 0.512 nan 8.150 nan 0.000 0.444 381 L N -1.350 119.591 121.223 -0.469 0.000 2.056 381 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 381 L C 2.754 179.564 176.870 -0.100 0.000 1.078 381 L CA 1.440 56.111 54.840 -0.281 0.000 0.749 381 L CB -0.456 41.494 42.059 -0.181 0.000 0.901 381 L HN 0.402 nan 8.230 nan 0.000 0.433 382 R N 0.293 120.749 120.500 -0.072 0.000 2.094 382 R HA -0.221 4.118 4.340 -0.001 0.000 0.239 382 R C 1.872 178.192 176.300 0.033 0.000 1.137 382 R CA 2.277 58.380 56.100 0.005 0.000 0.943 382 R CB -0.280 30.020 30.300 -0.001 0.000 0.850 382 R HN 0.369 nan 8.270 nan 0.000 0.433 383 D N -0.478 119.916 120.400 -0.011 0.000 2.144 383 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 383 D C 1.807 178.249 176.300 0.237 0.000 0.978 383 D CA 0.976 55.025 54.000 0.081 0.000 0.833 383 D CB -0.242 40.594 40.800 0.060 0.000 0.961 383 D HN 0.166 nan 8.370 nan 0.000 0.470 384 F N 0.890 120.849 119.950 0.016 0.000 2.113 384 F HA 0.011 4.538 4.527 -0.001 0.000 0.297 384 F C 2.434 178.243 175.800 0.016 0.000 1.103 384 F CA 0.226 58.228 58.000 0.004 0.000 1.248 384 F CB -1.188 37.803 39.000 -0.014 0.000 0.999 384 F HN -0.048 nan 8.300 nan 0.000 0.475 385 L N -0.709 120.664 121.223 0.249 0.000 2.187 385 L HA -0.236 4.104 4.340 -0.001 0.000 0.213 385 L C 2.331 179.282 176.870 0.134 0.000 1.100 385 L CA 0.997 55.940 54.840 0.172 0.000 0.765 385 L CB -0.563 41.609 42.059 0.188 0.000 0.904 385 L HN 0.157 nan 8.230 nan 0.000 0.437 386 L N -1.171 120.129 121.223 0.127 0.000 2.249 386 L HA -0.077 4.262 4.340 -0.001 0.000 0.207 386 L C 2.194 179.114 176.870 0.084 0.000 1.090 386 L CA 0.628 55.526 54.840 0.097 0.000 0.802 386 L CB -0.092 42.017 42.059 0.084 0.000 0.947 386 L HN 0.159 nan 8.230 nan 0.000 0.453 387 E N 0.176 120.434 120.200 0.096 0.000 2.418 387 E HA 0.024 4.374 4.350 -0.001 0.000 0.197 387 E C 0.586 177.210 176.600 0.041 0.000 1.026 387 E CA 0.385 56.823 56.400 0.064 0.000 0.862 387 E CB 0.183 29.921 29.700 0.062 0.000 0.799 387 E HN 0.449 nan 8.360 nan 0.000 0.518 388 A N 0.000 122.851 122.820 0.051 0.000 2.254 388 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 388 A CA 0.000 52.055 52.037 0.030 0.000 0.836 388 A CB 0.000 19.010 19.000 0.017 0.000 0.831 388 A HN 0.000 nan 8.150 nan 0.000 0.486