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 3l88_1_J DATA FIRST_RESID 131 DATA SEQUENCE INTLWTGIKP PPNCQIVENT DTNDGKLTLV LVKNGGLVNG YVSLVGVSDT DATA SEQUENCE VNQMFTQKSA TIQLRLYFDS SGNLLTDESN LKIPLKNKSX XXXXXXXXSS DATA SEQUENCE KAFMPSTTAY PFNTTTRDSE NYIHGICYYM TSYDRSLVPL NISIMLNSRT DATA SEQUENCE ISSNVAYAIQ FEWNLNAKES PESNIATLTT SPFFFSYIRE D 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 131 I HA 0.000 nan 4.170 nan 0.000 0.288 131 I C 0.000 176.154 176.117 0.061 0.000 1.063 131 I CA 0.000 61.308 61.300 0.013 0.000 1.566 131 I CB 0.000 38.011 38.000 0.018 0.000 1.214 132 N N 0.211 118.938 118.700 0.046 0.000 2.194 132 N HA 0.356 5.091 4.740 -0.007 0.000 0.231 132 N C -0.454 175.160 175.510 0.174 0.000 1.247 132 N CA -0.032 53.060 53.050 0.070 0.000 0.884 132 N CB 1.244 39.712 38.487 -0.032 0.000 1.146 132 N HN 0.332 nan 8.380 nan 0.000 0.516 133 T N 0.880 115.490 114.554 0.094 0.000 3.011 133 T HA 0.358 4.703 4.350 -0.007 0.000 0.303 133 T C -1.657 172.737 174.700 -0.510 0.000 0.997 133 T CA -0.442 61.539 62.100 -0.200 0.000 1.007 133 T CB 2.042 70.612 68.868 -0.497 0.000 1.017 133 T HN -0.104 nan 8.240 nan 0.000 0.443 134 L N 5.773 126.585 121.223 -0.685 0.000 2.325 134 L HA 0.930 5.266 4.340 -0.007 0.000 0.281 134 L C -1.574 175.239 176.870 -0.095 0.000 1.004 134 L CA -0.080 54.379 54.840 -0.634 0.000 0.823 134 L CB 0.797 42.151 42.059 -1.174 0.000 1.236 134 L HN 0.804 nan 8.230 nan 0.000 0.415 135 W N 2.444 123.666 121.300 -0.130 0.000 2.959 135 W HA 0.466 5.122 4.660 -0.007 0.000 0.358 135 W C -0.034 176.485 176.519 -0.000 0.000 1.228 135 W CA -0.518 56.806 57.345 -0.034 0.000 1.183 135 W CB 0.185 29.623 29.460 -0.037 0.000 1.467 135 W HN 0.480 nan 8.180 nan 0.000 0.578 136 T N -0.432 114.155 114.554 0.054 0.000 3.129 136 T HA 0.451 4.796 4.350 -0.007 0.000 0.251 136 T C 0.968 175.423 174.700 -0.408 0.000 1.117 136 T CA 0.780 62.816 62.100 -0.105 0.000 1.034 136 T CB -0.831 68.001 68.868 -0.060 0.000 0.968 136 T HN 1.980 nan 8.240 nan 0.000 0.526 137 G N 1.325 109.444 108.800 -1.135 0.000 2.814 137 G HA2 -0.124 3.832 3.960 -0.007 0.000 0.677 137 G HA3 -0.124 3.832 3.960 -0.007 0.000 0.677 137 G C -0.567 173.725 174.900 -1.013 0.000 1.429 137 G CA -0.647 43.604 45.100 -1.415 0.000 0.868 137 G HN 0.599 nan 8.290 nan 0.000 0.553 138 I N 0.689 120.738 120.570 -0.868 0.000 2.441 138 I HA 0.338 4.504 4.170 -0.007 0.000 0.287 138 I C 0.957 176.912 176.117 -0.271 0.000 1.049 138 I CA -0.094 60.919 61.300 -0.478 0.000 1.381 138 I CB 1.309 39.111 38.000 -0.331 0.000 1.409 138 I HN 0.766 nan 8.210 nan 0.000 0.523 139 K N 4.155 124.446 120.400 -0.181 0.000 3.653 139 K HA -0.132 4.184 4.320 -0.007 0.000 0.275 139 K C -2.313 174.217 176.600 -0.117 0.000 0.962 139 K CA 0.022 56.240 56.287 -0.114 0.000 0.773 139 K CB -1.080 31.368 32.500 -0.087 0.000 1.463 139 K HN 0.412 nan 8.250 nan 0.000 0.450 140 P HA 0.273 nan 4.420 nan 0.000 0.276 140 P C -2.420 174.836 177.300 -0.074 0.000 1.244 140 P CA -1.220 61.814 63.100 -0.109 0.000 0.801 140 P CB 0.542 32.175 31.700 -0.111 0.000 1.006 141 P HA 0.257 nan 4.420 nan 0.000 0.274 141 P C -2.563 174.711 177.300 -0.043 0.000 1.256 141 P CA -1.942 61.130 63.100 -0.046 0.000 0.795 141 P CB -1.309 30.369 31.700 -0.037 0.000 1.038 142 P HA -0.070 nan 4.420 nan 0.000 0.255 142 P C 0.336 177.618 177.300 -0.030 0.000 1.161 142 P CA 0.893 63.970 63.100 -0.038 0.000 0.768 142 P CB -0.381 31.299 31.700 -0.034 0.000 0.746 143 N N 1.642 120.324 118.700 -0.029 0.000 2.113 143 N HA 0.044 4.779 4.740 -0.007 0.000 0.223 143 N C -0.278 175.227 175.510 -0.007 0.000 1.310 143 N CA -0.076 52.963 53.050 -0.018 0.000 0.896 143 N CB -0.253 38.222 38.487 -0.020 0.000 1.097 143 N HN 0.382 nan 8.380 nan 0.000 0.507 144 C N -1.300 117.993 119.300 -0.012 0.000 3.044 144 C HA 0.718 5.174 4.460 -0.007 0.000 0.315 144 C C -1.087 173.900 174.990 -0.006 0.000 1.320 144 C CA -0.897 58.120 59.018 -0.000 0.000 1.582 144 C CB 1.422 29.167 27.740 0.009 0.000 2.039 144 C HN 0.225 nan 8.230 nan 0.000 0.466 145 Q N 0.828 120.632 119.800 0.006 0.000 2.339 145 Q HA 0.486 4.822 4.340 -0.007 0.000 0.268 145 Q C 0.222 176.227 176.000 0.010 0.000 1.027 145 Q CA -0.317 55.487 55.803 0.003 0.000 0.759 145 Q CB 1.932 30.675 28.738 0.008 0.000 1.244 145 Q HN 0.754 nan 8.270 nan 0.000 0.464 146 I N 0.804 121.370 120.570 -0.006 0.000 2.385 146 I HA -0.007 4.159 4.170 -0.007 0.000 0.244 146 I C 0.590 176.708 176.117 0.003 0.000 1.089 146 I CA 0.427 61.726 61.300 -0.002 0.000 1.410 146 I CB 0.543 38.519 38.000 -0.041 0.000 1.117 146 I HN 0.282 nan 8.210 nan 0.000 0.429 147 V N 1.989 121.897 119.914 -0.011 0.000 2.637 147 V HA -0.061 4.054 4.120 -0.007 0.000 0.296 147 V C 1.338 177.435 176.094 0.005 0.000 1.046 147 V CA 0.228 62.525 62.300 -0.005 0.000 1.066 147 V CB 1.290 33.105 31.823 -0.015 0.000 0.968 147 V HN 0.303 nan 8.190 nan 0.000 0.483 148 E N 4.080 124.287 120.200 0.012 0.000 2.153 148 E HA -0.186 4.160 4.350 -0.007 0.000 0.194 148 E C 1.299 177.905 176.600 0.011 0.000 0.988 148 E CA 1.956 58.366 56.400 0.016 0.000 0.811 148 E CB -0.117 29.595 29.700 0.020 0.000 0.746 148 E HN 0.928 nan 8.360 nan 0.000 0.466 149 N N -1.037 117.666 118.700 0.005 0.000 2.380 149 N HA 0.046 4.782 4.740 -0.007 0.000 0.255 149 N C -0.453 175.057 175.510 -0.001 0.000 1.158 149 N CA -0.191 52.861 53.050 0.003 0.000 0.878 149 N CB 0.823 39.311 38.487 0.002 0.000 1.138 149 N HN -0.128 nan 8.380 nan 0.000 0.509 150 T N -0.770 113.783 114.554 -0.002 0.000 2.902 150 T HA 0.154 4.499 4.350 -0.007 0.000 0.283 150 T C 0.262 174.960 174.700 -0.004 0.000 1.009 150 T CA -0.577 61.519 62.100 -0.006 0.000 1.051 150 T CB 1.244 70.106 68.868 -0.010 0.000 0.999 150 T HN 0.090 nan 8.240 nan 0.000 0.474 151 D N 1.891 122.288 120.400 -0.006 0.000 2.240 151 D HA 0.114 4.750 4.640 -0.007 0.000 0.206 151 D C 0.547 176.843 176.300 -0.006 0.000 0.963 151 D CA 0.747 54.744 54.000 -0.005 0.000 0.863 151 D CB 0.157 40.954 40.800 -0.006 0.000 0.973 151 D HN 0.535 nan 8.370 nan 0.000 0.501 152 T N 1.210 115.758 114.554 -0.010 0.000 2.885 152 T HA 0.298 4.643 4.350 -0.007 0.000 0.285 152 T C 0.018 174.709 174.700 -0.015 0.000 1.019 152 T CA -0.923 61.169 62.100 -0.012 0.000 1.010 152 T CB 1.474 70.333 68.868 -0.015 0.000 1.022 152 T HN -0.181 nan 8.240 nan 0.000 0.466 153 N N 3.268 121.958 118.700 -0.015 0.000 2.359 153 N HA 0.051 4.786 4.740 -0.007 0.000 0.261 153 N C 0.327 175.819 175.510 -0.029 0.000 1.267 153 N CA 0.080 53.119 53.050 -0.019 0.000 0.864 153 N CB 0.392 38.868 38.487 -0.019 0.000 1.063 153 N HN 0.751 nan 8.380 nan 0.000 0.474 154 D N -0.636 119.743 120.400 -0.036 0.000 2.479 154 D HA 0.241 4.876 4.640 -0.007 0.000 0.218 154 D C 0.334 176.593 176.300 -0.069 0.000 1.177 154 D CA -0.513 53.457 54.000 -0.050 0.000 0.830 154 D CB 0.071 40.842 40.800 -0.049 0.000 1.014 154 D HN 0.421 nan 8.370 nan 0.000 0.503 155 G N -0.295 108.466 108.800 -0.066 0.000 2.733 155 G HA2 0.494 4.449 3.960 -0.007 0.000 0.297 155 G HA3 0.494 4.449 3.960 -0.007 0.000 0.297 155 G C -1.392 173.463 174.900 -0.074 0.000 1.422 155 G CA -1.100 43.948 45.100 -0.088 0.000 0.942 155 G HN -0.027 nan 8.290 nan 0.000 0.510 156 K N 1.156 121.505 120.400 -0.086 0.000 2.334 156 K HA 0.388 4.704 4.320 -0.007 0.000 0.265 156 K C -0.816 175.737 176.600 -0.080 0.000 1.039 156 K CA -0.654 55.590 56.287 -0.072 0.000 0.920 156 K CB 2.130 34.590 32.500 -0.067 0.000 1.160 156 K HN 0.292 nan 8.250 nan 0.000 0.451 157 L N 2.758 123.946 121.223 -0.059 0.000 2.265 157 L HA 0.262 4.598 4.340 -0.007 0.000 0.288 157 L C -0.651 176.208 176.870 -0.019 0.000 1.058 157 L CA 0.365 55.176 54.840 -0.049 0.000 0.809 157 L CB 1.361 43.407 42.059 -0.022 0.000 1.179 157 L HN 0.464 nan 8.230 nan 0.000 0.429 158 T N 6.815 121.374 114.554 0.009 0.000 2.743 158 T HA 0.557 4.903 4.350 -0.007 0.000 0.292 158 T C -0.851 173.946 174.700 0.161 0.000 0.972 158 T CA -0.108 62.033 62.100 0.068 0.000 0.967 158 T CB 0.622 69.561 68.868 0.118 0.000 0.926 158 T HN 0.480 nan 8.240 nan 0.000 0.459 159 L N 5.399 126.725 121.223 0.171 0.000 2.438 159 L HA 0.725 5.061 4.340 -0.007 0.000 0.270 159 L C -1.386 175.675 176.870 0.317 0.000 0.972 159 L CA -0.598 54.401 54.840 0.266 0.000 0.831 159 L CB 1.758 43.953 42.059 0.227 0.000 1.273 159 L HN 0.411 nan 8.230 nan 0.000 0.405 160 V N 6.178 126.310 119.914 0.364 0.000 2.487 160 V HA 0.532 4.648 4.120 -0.007 0.000 0.298 160 V C -0.390 175.824 176.094 0.201 0.000 1.028 160 V CA -0.529 61.954 62.300 0.305 0.000 0.860 160 V CB 1.640 33.605 31.823 0.237 0.000 0.991 160 V HN 0.608 nan 8.190 nan 0.000 0.427 161 L N 5.243 126.548 121.223 0.136 0.000 2.325 161 L HA 0.707 5.043 4.340 -0.007 0.000 0.281 161 L C -0.808 176.126 176.870 0.106 0.000 1.004 161 L CA -0.733 54.166 54.840 0.099 0.000 0.823 161 L CB 2.028 44.184 42.059 0.163 0.000 1.236 161 L HN 0.364 nan 8.230 nan 0.000 0.415 162 V N 3.147 123.096 119.914 0.058 0.000 2.444 162 V HA 0.281 4.396 4.120 -0.007 0.000 0.294 162 V C 0.115 176.211 176.094 0.002 0.000 1.022 162 V CA -0.997 61.340 62.300 0.062 0.000 0.850 162 V CB 1.921 33.721 31.823 -0.038 0.000 0.992 162 V HN 0.629 nan 8.190 nan 0.000 0.426 163 K N 3.594 123.984 120.400 -0.016 0.000 2.436 163 K HA 0.143 4.459 4.320 -0.007 0.000 0.282 163 K C -0.200 176.316 176.600 -0.140 0.000 1.044 163 K CA 0.149 56.319 56.287 -0.194 0.000 1.028 163 K CB 0.165 32.443 32.500 -0.369 0.000 0.919 163 K HN 0.559 nan 8.250 nan 0.000 0.474 164 N N 2.579 121.196 118.700 -0.138 0.000 2.648 164 N HA 0.184 4.920 4.740 -0.007 0.000 0.261 164 N C 0.124 175.576 175.510 -0.097 0.000 1.138 164 N CA 0.657 53.641 53.050 -0.109 0.000 0.804 164 N CB 0.892 39.316 38.487 -0.105 0.000 1.237 164 N HN 0.760 nan 8.380 nan 0.000 0.532 165 G N 2.553 111.299 108.800 -0.091 0.000 2.651 165 G HA2 -0.349 3.607 3.960 -0.007 0.000 0.315 165 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.315 165 G C 0.939 175.791 174.900 -0.079 0.000 1.258 165 G CA 0.389 45.444 45.100 -0.076 0.000 1.002 165 G HN 0.795 nan 8.290 nan 0.000 0.551 166 G N -0.125 108.641 108.800 -0.057 0.000 2.920 166 G HA2 0.465 4.420 3.960 -0.007 0.000 0.208 166 G HA3 0.465 4.420 3.960 -0.007 0.000 0.208 166 G C 0.578 175.457 174.900 -0.034 0.000 1.159 166 G CA 0.880 45.953 45.100 -0.044 0.000 0.784 166 G HN 0.660 nan 8.290 nan 0.000 0.535 167 L N -0.436 120.751 121.223 -0.061 0.000 2.303 167 L HA 0.569 4.905 4.340 -0.007 0.000 0.266 167 L C -0.394 176.376 176.870 -0.167 0.000 1.011 167 L CA -1.240 53.552 54.840 -0.081 0.000 0.818 167 L CB 2.337 44.351 42.059 -0.075 0.000 1.326 167 L HN -0.280 nan 8.230 nan 0.000 0.435 168 V N 1.100 120.828 119.914 -0.310 0.000 2.481 168 V HA 0.291 4.407 4.120 -0.007 0.000 0.286 168 V C -0.299 175.549 176.094 -0.410 0.000 1.042 168 V CA -0.591 61.466 62.300 -0.404 0.000 0.928 168 V CB 1.489 32.928 31.823 -0.640 0.000 0.986 168 V HN 0.621 nan 8.190 nan 0.000 0.462 169 N N 3.146 121.674 118.700 -0.286 0.000 2.426 169 N HA 0.595 5.330 4.740 -0.007 0.000 0.275 169 N C 0.093 175.373 175.510 -0.384 0.000 1.019 169 N CA 0.041 52.910 53.050 -0.301 0.000 0.941 169 N CB 1.875 40.249 38.487 -0.189 0.000 1.123 169 N HN 0.865 nan 8.380 nan 0.000 0.486 170 G N 0.541 108.904 108.800 -0.729 0.000 2.453 170 G HA2 0.546 4.501 3.960 -0.007 0.000 0.323 170 G HA3 0.546 4.501 3.960 -0.007 0.000 0.323 170 G C -1.882 172.673 174.900 -0.576 0.000 1.198 170 G CA -0.273 44.172 45.100 -1.090 0.000 0.959 170 G HN 0.426 nan 8.290 nan 0.000 0.482 171 Y N 0.819 121.019 120.300 -0.167 0.000 2.362 171 Y HA 0.581 5.127 4.550 -0.007 0.000 0.326 171 Y C -1.623 174.458 175.900 0.302 0.000 1.083 171 Y CA -1.070 57.133 58.100 0.172 0.000 1.073 171 Y CB 1.949 40.517 38.460 0.181 0.000 1.211 171 Y HN 0.652 nan 8.280 nan 0.000 0.433 172 V N 6.383 126.405 119.914 0.180 0.000 2.733 172 V HA 0.883 4.999 4.120 -0.007 0.000 0.306 172 V C -1.562 174.568 176.094 0.059 0.000 1.084 172 V CA 0.318 62.738 62.300 0.199 0.000 0.905 172 V CB 1.971 33.907 31.823 0.188 0.000 1.010 172 V HN 1.042 nan 8.190 nan 0.000 0.424 173 S N 6.299 122.041 115.700 0.070 0.000 2.570 173 S HA 0.864 5.329 4.470 -0.007 0.000 0.270 173 S C -1.657 172.895 174.600 -0.080 0.000 1.149 173 S CA -0.774 57.431 58.200 0.008 0.000 0.837 173 S CB 1.923 65.121 63.200 -0.004 0.000 1.124 173 S HN 1.246 nan 8.310 nan 0.000 0.465 174 L N 1.682 122.765 121.223 -0.233 0.000 2.408 174 L HA 0.852 5.188 4.340 -0.007 0.000 0.268 174 L C -1.629 175.093 176.870 -0.246 0.000 0.986 174 L CA -0.475 54.167 54.840 -0.329 0.000 0.820 174 L CB 2.053 43.690 42.059 -0.704 0.000 1.303 174 L HN 0.743 nan 8.230 nan 0.000 0.411 175 V N 3.843 123.649 119.914 -0.181 0.000 2.540 175 V HA 0.734 4.850 4.120 -0.007 0.000 0.302 175 V C 0.553 176.556 176.094 -0.152 0.000 1.035 175 V CA -0.448 61.768 62.300 -0.140 0.000 0.873 175 V CB 1.546 33.318 31.823 -0.085 0.000 0.992 175 V HN 0.910 nan 8.190 nan 0.000 0.428 176 G N 2.468 111.168 108.800 -0.166 0.000 2.415 176 G HA2 0.467 4.423 3.960 -0.007 0.000 0.269 176 G HA3 0.467 4.423 3.960 -0.007 0.000 0.269 176 G C 0.441 175.273 174.900 -0.114 0.000 1.209 176 G CA -0.133 44.867 45.100 -0.166 0.000 0.835 176 G HN 0.516 nan 8.290 nan 0.000 0.534 177 V N 1.474 121.329 119.914 -0.099 0.000 2.854 177 V HA 0.081 4.197 4.120 -0.007 0.000 0.236 177 V C 1.792 177.848 176.094 -0.063 0.000 1.157 177 V CA 1.244 63.502 62.300 -0.071 0.000 1.187 177 V CB -0.070 31.717 31.823 -0.060 0.000 0.949 177 V HN 0.839 nan 8.190 nan 0.000 0.488 178 S N 0.339 115.999 115.700 -0.066 0.000 2.614 178 S HA 0.070 4.535 4.470 -0.007 0.000 0.265 178 S C 0.726 175.289 174.600 -0.060 0.000 1.303 178 S CA -0.127 58.040 58.200 -0.055 0.000 1.000 178 S CB 0.886 64.056 63.200 -0.050 0.000 0.935 178 S HN 0.330 nan 8.310 nan 0.000 0.551 179 D N 1.367 121.739 120.400 -0.046 0.000 2.178 179 D HA -0.022 4.614 4.640 -0.007 0.000 0.201 179 D C 1.941 178.209 176.300 -0.053 0.000 0.980 179 D CA 1.641 55.615 54.000 -0.043 0.000 0.842 179 D CB -0.749 40.034 40.800 -0.028 0.000 0.948 179 D HN 0.731 nan 8.370 nan 0.000 0.472 180 T N 0.062 114.585 114.554 -0.052 0.000 2.708 180 T HA -0.092 4.254 4.350 -0.007 0.000 0.266 180 T C 2.252 176.900 174.700 -0.087 0.000 1.037 180 T CA 0.787 62.854 62.100 -0.055 0.000 1.146 180 T CB -0.415 68.427 68.868 -0.044 0.000 0.865 180 T HN -0.021 nan 8.240 nan 0.000 0.435 181 V N 2.627 122.476 119.914 -0.107 0.000 2.343 181 V HA -0.132 3.983 4.120 -0.007 0.000 0.247 181 V C 1.924 177.881 176.094 -0.229 0.000 1.051 181 V CA 1.425 63.624 62.300 -0.168 0.000 1.036 181 V CB -0.557 31.166 31.823 -0.167 0.000 0.654 181 V HN 0.470 nan 8.190 nan 0.000 0.451 182 N N -0.151 118.447 118.700 -0.170 0.000 2.434 182 N HA -0.001 4.735 4.740 -0.007 0.000 0.196 182 N C 1.312 176.751 175.510 -0.119 0.000 1.183 182 N CA 0.423 53.373 53.050 -0.167 0.000 0.849 182 N CB 0.354 38.781 38.487 -0.100 0.000 0.992 182 N HN 0.622 nan 8.380 nan 0.000 0.460 183 Q N -0.836 118.897 119.800 -0.111 0.000 2.164 183 Q HA 0.315 4.651 4.340 -0.007 0.000 0.226 183 Q C 1.482 177.453 176.000 -0.049 0.000 0.813 183 Q CA -0.176 55.594 55.803 -0.054 0.000 0.978 183 Q CB 0.543 29.264 28.738 -0.029 0.000 1.149 183 Q HN 0.279 nan 8.270 nan 0.000 0.489 184 M N -0.247 119.279 119.600 -0.123 0.000 2.159 184 M HA -0.096 4.379 4.480 -0.007 0.000 0.263 184 M C 0.570 176.940 176.300 0.117 0.000 1.063 184 M CA 1.396 56.656 55.300 -0.068 0.000 1.110 184 M CB 0.008 32.499 32.600 -0.182 0.000 1.374 184 M HN 0.156 nan 8.290 nan 0.000 0.411 185 F N -0.062 119.805 119.950 -0.138 0.000 2.769 185 F HA 0.053 4.575 4.527 -0.009 0.000 0.304 185 F C 2.117 177.876 175.800 -0.069 0.000 1.158 185 F CA 0.460 58.363 58.000 -0.162 0.000 1.398 185 F CB -1.621 37.164 39.000 -0.359 0.000 1.094 185 F HN 0.046 nan 8.300 nan 0.000 0.553 186 T N -0.350 114.284 114.554 0.133 0.000 3.113 186 T HA 0.025 4.370 4.350 -0.007 0.000 0.256 186 T C 0.965 175.705 174.700 0.067 0.000 1.131 186 T CA 0.595 62.748 62.100 0.088 0.000 1.074 186 T CB 0.046 68.947 68.868 0.055 0.000 0.944 186 T HN 0.235 nan 8.240 nan 0.000 0.516 187 Q N 0.339 120.182 119.800 0.072 0.000 2.378 187 Q HA 0.350 4.686 4.340 -0.007 0.000 0.276 187 Q C 0.748 176.765 176.000 0.028 0.000 1.083 187 Q CA -0.700 55.130 55.803 0.045 0.000 0.856 187 Q CB 1.491 30.253 28.738 0.040 0.000 1.383 187 Q HN 0.252 nan 8.270 nan 0.000 0.458 188 K N -1.064 119.342 120.400 0.009 0.000 2.365 188 K HA 0.056 4.372 4.320 -0.007 0.000 0.197 188 K C 0.614 177.197 176.600 -0.027 0.000 1.042 188 K CA 0.497 56.776 56.287 -0.014 0.000 0.987 188 K CB 0.284 32.779 32.500 -0.009 0.000 0.779 188 K HN 0.411 nan 8.250 nan 0.000 0.484 189 S N -0.029 115.667 115.700 -0.005 0.000 2.570 189 S HA 0.819 5.285 4.470 -0.007 0.000 0.286 189 S C -0.823 173.799 174.600 0.035 0.000 1.099 189 S CA -0.498 57.700 58.200 -0.002 0.000 0.913 189 S CB 2.344 65.543 63.200 -0.001 0.000 1.085 189 S HN 0.374 nan 8.310 nan 0.000 0.480 190 A N 0.738 123.591 122.820 0.054 0.000 2.597 190 A HA 0.824 5.139 4.320 -0.007 0.000 0.292 190 A C -0.687 176.966 177.584 0.114 0.000 1.057 190 A CA -0.519 51.583 52.037 0.107 0.000 0.674 190 A CB 1.254 20.384 19.000 0.217 0.000 1.278 190 A HN 1.332 nan 8.150 nan 0.000 0.416 191 T N 0.800 115.420 114.554 0.111 0.000 3.071 191 T HA 0.627 4.973 4.350 -0.007 0.000 0.311 191 T C -1.639 173.136 174.700 0.124 0.000 1.042 191 T CA -0.198 61.972 62.100 0.117 0.000 1.028 191 T CB 0.323 69.237 68.868 0.077 0.000 1.068 191 T HN 0.629 nan 8.240 nan 0.000 0.451 192 I N 4.209 124.894 120.570 0.191 0.000 2.436 192 I HA 0.471 4.636 4.170 -0.007 0.000 0.289 192 I C -0.315 175.971 176.117 0.282 0.000 1.010 192 I CA -0.682 60.738 61.300 0.201 0.000 1.098 192 I CB 2.119 40.226 38.000 0.179 0.000 1.266 192 I HN 0.493 nan 8.210 nan 0.000 0.434 193 Q N 7.098 127.015 119.800 0.195 0.000 2.310 193 Q HA 0.606 4.941 4.340 -0.007 0.000 0.270 193 Q C -1.826 174.276 176.000 0.170 0.000 1.025 193 Q CA -0.680 55.224 55.803 0.168 0.000 0.772 193 Q CB 2.073 30.868 28.738 0.095 0.000 1.253 193 Q HN 0.609 nan 8.270 nan 0.000 0.450 194 L N 4.171 125.526 121.223 0.219 0.000 2.325 194 L HA 0.605 4.940 4.340 -0.007 0.000 0.281 194 L C -0.520 176.411 176.870 0.102 0.000 1.004 194 L CA -0.667 54.290 54.840 0.195 0.000 0.823 194 L CB 1.626 43.870 42.059 0.309 0.000 1.236 194 L HN 0.478 nan 8.230 nan 0.000 0.415 195 R N 4.788 125.284 120.500 -0.008 0.000 2.265 195 R HA 0.628 4.964 4.340 -0.007 0.000 0.328 195 R C -1.112 174.986 176.300 -0.337 0.000 0.969 195 R CA -0.561 55.406 56.100 -0.222 0.000 0.832 195 R CB 1.474 31.645 30.300 -0.216 0.000 1.139 195 R HN 0.496 nan 8.270 nan 0.000 0.457 196 L N 4.060 125.046 121.223 -0.395 0.000 2.307 196 L HA 0.510 4.845 4.340 -0.007 0.000 0.284 196 L C -0.835 175.647 176.870 -0.647 0.000 1.023 196 L CA -0.955 53.636 54.840 -0.414 0.000 0.810 196 L CB 0.650 42.620 42.059 -0.148 0.000 1.231 196 L HN 0.491 nan 8.230 nan 0.000 0.423 197 Y N 2.270 122.353 120.300 -0.360 0.000 2.409 197 Y HA 0.616 5.162 4.550 -0.007 0.000 0.343 197 Y C -0.427 175.226 175.900 -0.413 0.000 0.973 197 Y CA -0.638 57.342 58.100 -0.200 0.000 1.064 197 Y CB 1.968 40.389 38.460 -0.066 0.000 1.207 197 Y HN 0.282 nan 8.280 nan 0.000 0.452 198 F N 1.345 121.487 119.950 0.320 0.000 2.551 198 F HA 0.366 4.888 4.527 -0.007 0.000 0.316 198 F C 0.017 175.974 175.800 0.262 0.000 1.089 198 F CA -1.298 56.868 58.000 0.276 0.000 0.915 198 F CB 1.409 40.590 39.000 0.301 0.000 1.186 198 F HN 0.517 nan 8.300 nan 0.000 0.456 199 D N -0.426 120.196 120.400 0.371 0.000 2.398 199 D HA 0.099 4.734 4.640 -0.007 0.000 0.264 199 D C 1.160 177.645 176.300 0.309 0.000 1.263 199 D CA -0.118 54.028 54.000 0.244 0.000 1.037 199 D CB 0.096 40.993 40.800 0.162 0.000 1.101 199 D HN 0.420 nan 8.370 nan 0.000 0.551 200 S N -1.744 114.075 115.700 0.198 0.000 2.515 200 S HA -0.065 4.401 4.470 -0.007 0.000 0.231 200 S C 1.464 176.236 174.600 0.286 0.000 0.987 200 S CA 0.367 58.700 58.200 0.221 0.000 0.936 200 S CB -0.440 62.821 63.200 0.102 0.000 0.766 200 S HN 0.344 nan 8.310 nan 0.000 0.528 201 S N 0.419 116.261 115.700 0.237 0.000 2.556 201 S HA 0.463 4.928 4.470 -0.007 0.000 0.216 201 S C 1.331 176.049 174.600 0.197 0.000 0.970 201 S CA 0.294 58.608 58.200 0.190 0.000 0.912 201 S CB 0.094 63.380 63.200 0.143 0.000 0.790 201 S HN 1.005 nan 8.310 nan 0.000 0.504 202 G N 2.306 111.269 108.800 0.271 0.000 2.136 202 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.242 202 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.242 202 G C -0.321 174.765 174.900 0.311 0.000 0.989 202 G CA -0.426 44.785 45.100 0.185 0.000 0.682 202 G HN 0.438 nan 8.290 nan 0.000 0.522 203 N N -0.040 118.876 118.700 0.360 0.000 2.456 203 N HA 0.475 5.211 4.740 -0.007 0.000 0.288 203 N C 0.248 175.982 175.510 0.374 0.000 1.059 203 N CA -0.634 52.620 53.050 0.339 0.000 0.946 203 N CB 1.764 40.372 38.487 0.202 0.000 1.150 203 N HN 0.269 nan 8.380 nan 0.000 0.479 204 L N 2.177 123.570 121.223 0.283 0.000 2.540 204 L HA 0.071 4.407 4.340 -0.007 0.000 0.276 204 L C -0.359 176.506 176.870 -0.007 0.000 1.212 204 L CA 0.388 55.209 54.840 -0.031 0.000 0.893 204 L CB 0.084 42.119 42.059 -0.039 0.000 1.138 204 L HN 0.396 nan 8.230 nan 0.000 0.491 205 L N 6.457 127.646 121.223 -0.057 0.000 2.282 205 L HA 0.174 4.510 4.340 -0.007 0.000 0.287 205 L C 1.405 178.276 176.870 0.002 0.000 1.075 205 L CA -0.183 54.661 54.840 0.007 0.000 0.839 205 L CB 0.517 42.596 42.059 0.033 0.000 1.219 205 L HN 0.778 nan 8.230 nan 0.000 0.434 206 T N 0.324 114.883 114.554 0.008 0.000 2.821 206 T HA -0.140 4.205 4.350 -0.007 0.000 0.267 206 T C 1.259 175.970 174.700 0.018 0.000 1.046 206 T CA 1.343 63.448 62.100 0.010 0.000 1.139 206 T CB 0.019 68.895 68.868 0.015 0.000 0.871 206 T HN 0.565 nan 8.240 nan 0.000 0.454 207 D N 0.945 121.354 120.400 0.015 0.000 2.117 207 D HA -0.042 4.594 4.640 -0.007 0.000 0.198 207 D C 2.137 178.450 176.300 0.022 0.000 0.982 207 D CA 1.029 55.037 54.000 0.012 0.000 0.828 207 D CB -0.147 40.653 40.800 0.000 0.000 0.967 207 D HN 0.419 nan 8.370 nan 0.000 0.464 208 E N -0.042 120.175 120.200 0.029 0.000 2.299 208 E HA 0.097 4.443 4.350 -0.007 0.000 0.193 208 E C 0.408 177.124 176.600 0.194 0.000 0.998 208 E CA 0.190 56.619 56.400 0.048 0.000 0.851 208 E CB 0.316 29.973 29.700 -0.072 0.000 0.795 208 E HN -0.042 nan 8.360 nan 0.000 0.492 209 S N 0.305 116.101 115.700 0.159 0.000 2.646 209 S HA 0.183 4.648 4.470 -0.007 0.000 0.276 209 S C 0.567 175.207 174.600 0.067 0.000 1.222 209 S CA -0.611 57.663 58.200 0.124 0.000 1.014 209 S CB 1.093 64.295 63.200 0.004 0.000 0.991 209 S HN 0.135 nan 8.310 nan 0.000 0.533 210 N N 0.092 118.820 118.700 0.046 0.000 2.300 210 N HA 0.043 4.778 4.740 -0.007 0.000 0.179 210 N C 0.063 175.594 175.510 0.035 0.000 1.016 210 N CA 0.231 53.308 53.050 0.045 0.000 0.876 210 N CB -0.066 38.457 38.487 0.059 0.000 0.979 210 N HN 0.362 nan 8.380 nan 0.000 0.432 211 L N 1.275 122.515 121.223 0.028 0.000 2.360 211 L HA 0.137 4.473 4.340 -0.007 0.000 0.276 211 L C 0.509 177.387 176.870 0.014 0.000 1.121 211 L CA 0.336 55.192 54.840 0.027 0.000 0.845 211 L CB 0.750 42.833 42.059 0.039 0.000 1.143 211 L HN -0.091 nan 8.230 nan 0.000 0.452 212 K N 5.651 126.060 120.400 0.015 0.000 2.355 212 K HA 0.385 4.700 4.320 -0.007 0.000 0.198 212 K C -0.319 176.289 176.600 0.014 0.000 1.039 212 K CA 0.331 56.625 56.287 0.012 0.000 1.075 212 K CB 0.382 32.888 32.500 0.009 0.000 0.870 212 K HN 0.525 nan 8.250 nan 0.000 0.540 213 I N 2.953 123.534 120.570 0.018 0.000 2.436 213 I HA 0.236 4.401 4.170 -0.007 0.000 0.289 213 I C -2.468 173.674 176.117 0.041 0.000 1.010 213 I CA -2.440 58.873 61.300 0.023 0.000 1.098 213 I CB 1.993 40.001 38.000 0.012 0.000 1.266 213 I HN -0.260 nan 8.210 nan 0.000 0.434 214 P HA 0.156 nan 4.420 nan 0.000 0.269 214 P C -0.378 176.982 177.300 0.101 0.000 1.209 214 P CA -0.142 63.006 63.100 0.080 0.000 0.776 214 P CB 0.507 32.253 31.700 0.077 0.000 0.876 215 L N 2.336 123.646 121.223 0.146 0.000 2.476 215 L HA 0.330 4.666 4.340 -0.007 0.000 0.264 215 L C 1.157 178.106 176.870 0.131 0.000 1.224 215 L CA 0.178 55.112 54.840 0.157 0.000 0.821 215 L CB -0.063 42.110 42.059 0.190 0.000 1.101 215 L HN 0.497 nan 8.230 nan 0.000 0.488 216 K N -0.343 120.156 120.400 0.165 0.000 2.522 216 K HA 0.433 4.748 4.320 -0.007 0.000 0.275 216 K C -1.414 175.244 176.600 0.097 0.000 1.006 216 K CA -1.027 55.341 56.287 0.136 0.000 0.890 216 K CB 1.307 33.905 32.500 0.163 0.000 1.475 216 K HN 0.292 nan 8.250 nan 0.000 0.441 217 N N 1.193 119.897 118.700 0.006 0.000 2.483 217 N HA 0.055 4.791 4.740 -0.007 0.000 0.269 217 N C 0.361 175.788 175.510 -0.138 0.000 1.209 217 N CA -0.298 52.677 53.050 -0.125 0.000 0.969 217 N CB 1.633 40.078 38.487 -0.070 0.000 1.173 217 N HN 0.691 nan 8.380 nan 0.000 0.475 218 K N 0.405 120.563 120.400 -0.403 0.000 2.044 218 K HA -0.042 4.274 4.320 -0.007 0.000 0.204 218 K C 0.935 177.461 176.600 -0.123 0.000 1.049 218 K CA 0.569 56.585 56.287 -0.451 0.000 0.945 218 K CB -0.029 31.956 32.500 -0.860 0.000 0.724 218 K HN 0.642 nan 8.250 nan 0.000 0.440 230 S N 0.908 116.704 115.700 0.160 0.000 2.820 230 S HA 0.156 4.621 4.470 -0.007 0.000 0.265 230 S C 1.475 176.178 174.600 0.171 0.000 1.043 230 S CA -0.026 58.315 58.200 0.235 0.000 1.245 230 S CB 0.372 63.640 63.200 0.113 0.000 1.187 230 S HN 0.693 nan 8.310 nan 0.000 0.673 231 K N 2.502 122.945 120.400 0.071 0.000 2.113 231 K HA -0.057 4.258 4.320 -0.007 0.000 0.208 231 K C 1.850 178.384 176.600 -0.110 0.000 1.047 231 K CA 1.466 57.725 56.287 -0.047 0.000 0.928 231 K CB -0.239 32.279 32.500 0.030 0.000 0.716 231 K HN 0.347 nan 8.250 nan 0.000 0.446 232 A N -0.263 122.512 122.820 -0.075 0.000 2.209 232 A HA -0.019 4.296 4.320 -0.007 0.000 0.212 232 A C 1.321 178.723 177.584 -0.304 0.000 1.158 232 A CA 0.666 52.579 52.037 -0.208 0.000 0.742 232 A CB -0.380 18.446 19.000 -0.291 0.000 0.790 232 A HN 0.341 nan 8.150 nan 0.000 0.472 233 F N -0.916 118.964 119.950 -0.117 0.000 2.749 233 F HA 0.247 4.770 4.527 -0.007 0.000 0.300 233 F C 1.061 176.823 175.800 -0.063 0.000 1.103 233 F CA -0.046 57.903 58.000 -0.085 0.000 1.342 233 F CB 0.082 39.031 39.000 -0.087 0.000 1.098 233 F HN 0.044 nan 8.300 nan 0.000 0.586 234 M N 2.234 121.782 119.600 -0.087 0.000 2.241 234 M HA 0.211 4.687 4.480 -0.007 0.000 0.335 234 M C -2.315 173.947 176.300 -0.062 0.000 1.122 234 M CA -2.132 52.988 55.300 -0.299 0.000 1.164 234 M CB -0.131 31.869 32.600 -1.001 0.000 1.459 234 M HN -0.259 nan 8.290 nan 0.000 0.461 235 P HA 0.013 nan 4.420 nan 0.000 0.267 235 P C -0.179 177.203 177.300 0.138 0.000 1.205 235 P CA -0.019 62.975 63.100 -0.176 0.000 0.765 235 P CB 0.312 31.664 31.700 -0.581 0.000 0.828 236 S N 2.600 118.447 115.700 0.244 0.000 2.546 236 S HA 0.015 4.480 4.470 -0.007 0.000 0.290 236 S C 1.361 176.041 174.600 0.133 0.000 1.290 236 S CA 0.115 58.407 58.200 0.154 0.000 1.069 236 S CB -0.391 62.834 63.200 0.041 0.000 0.846 236 S HN 0.433 nan 8.310 nan 0.000 0.495 237 T N 4.577 119.231 114.554 0.168 0.000 3.055 237 T HA -0.018 4.327 4.350 -0.007 0.000 0.265 237 T C 1.716 176.432 174.700 0.026 0.000 1.111 237 T CA 1.447 63.616 62.100 0.115 0.000 1.118 237 T CB -0.206 68.768 68.868 0.177 0.000 0.909 237 T HN 0.762 nan 8.240 nan 0.000 0.501 238 T N 1.515 116.065 114.554 -0.008 0.000 2.809 238 T HA 0.122 4.468 4.350 -0.007 0.000 0.260 238 T C 2.392 177.003 174.700 -0.148 0.000 1.039 238 T CA 0.956 63.023 62.100 -0.053 0.000 1.141 238 T CB -0.301 68.542 68.868 -0.042 0.000 0.869 238 T HN 0.373 nan 8.240 nan 0.000 0.437 239 A N 0.627 123.273 122.820 -0.290 0.000 1.929 239 A HA 0.105 4.421 4.320 -0.007 0.000 0.216 239 A C 0.226 177.367 177.584 -0.739 0.000 1.176 239 A CA 0.765 52.446 52.037 -0.593 0.000 0.628 239 A CB -0.354 18.107 19.000 -0.899 0.000 0.816 239 A HN 0.594 nan 8.150 nan 0.000 0.444 240 Y N 0.188 120.438 120.300 -0.083 0.000 2.787 240 Y HA 0.389 4.935 4.550 -0.007 0.000 0.352 240 Y C -2.746 173.022 175.900 -0.221 0.000 1.027 240 Y CA -3.772 54.232 58.100 -0.160 0.000 1.219 240 Y CB 0.484 38.809 38.460 -0.225 0.000 1.110 240 Y HN 0.125 nan 8.280 nan 0.000 0.614 241 P HA 0.156 nan 4.420 nan 0.000 0.276 241 P C -0.593 176.604 177.300 -0.173 0.000 1.244 241 P CA -0.411 62.641 63.100 -0.080 0.000 0.801 241 P CB 1.090 32.786 31.700 -0.007 0.000 1.006 242 F N 1.194 121.151 119.950 0.011 0.000 2.506 242 F HA 0.146 4.668 4.527 -0.007 0.000 0.371 242 F C 1.391 177.194 175.800 0.004 0.000 1.078 242 F CA 0.496 58.498 58.000 0.003 0.000 1.195 242 F CB -0.265 38.730 39.000 -0.009 0.000 1.099 242 F HN 0.091 nan 8.300 nan 0.000 0.548 243 N N 2.093 120.880 118.700 0.145 0.000 2.509 243 N HA 0.244 4.980 4.740 -0.007 0.000 0.287 243 N C 0.569 176.130 175.510 0.086 0.000 1.121 243 N CA -0.131 52.972 53.050 0.089 0.000 0.977 243 N CB 1.648 40.169 38.487 0.057 0.000 1.167 243 N HN 0.516 nan 8.380 nan 0.000 0.476 244 T N -1.091 113.500 114.554 0.062 0.000 3.038 244 T HA -0.026 4.320 4.350 -0.007 0.000 0.244 244 T C 1.312 176.035 174.700 0.039 0.000 1.016 244 T CA 0.304 62.432 62.100 0.047 0.000 1.098 244 T CB 0.010 68.899 68.868 0.035 0.000 0.954 244 T HN 0.615 nan 8.240 nan 0.000 0.469 245 T N 0.789 115.366 114.554 0.038 0.000 2.625 245 T HA -0.031 4.315 4.350 -0.007 0.000 0.357 245 T C 1.577 176.300 174.700 0.039 0.000 1.053 245 T CA 1.066 63.186 62.100 0.034 0.000 1.037 245 T CB 0.364 69.251 68.868 0.032 0.000 1.123 245 T HN 0.196 nan 8.240 nan 0.000 0.520 246 T N -0.693 113.883 114.554 0.037 0.000 2.990 246 T HA 0.289 4.634 4.350 -0.007 0.000 0.249 246 T C 1.014 175.745 174.700 0.051 0.000 1.039 246 T CA 0.641 62.766 62.100 0.042 0.000 1.036 246 T CB -0.361 68.527 68.868 0.032 0.000 0.994 246 T HN 0.782 nan 8.240 nan 0.000 0.489 247 R N 2.263 122.791 120.500 0.047 0.000 2.272 247 R HA 0.356 4.692 4.340 -0.007 0.000 0.334 247 R C 0.147 176.490 176.300 0.071 0.000 1.117 247 R CA 0.143 56.276 56.100 0.054 0.000 0.966 247 R CB -0.940 29.384 30.300 0.041 0.000 1.049 247 R HN 0.638 nan 8.270 nan 0.000 0.477 248 D N 0.271 120.735 120.400 0.108 0.000 2.513 248 D HA 0.015 4.651 4.640 -0.007 0.000 0.222 248 D C 0.699 177.132 176.300 0.222 0.000 1.210 248 D CA 0.410 54.489 54.000 0.132 0.000 0.825 248 D CB 0.177 41.059 40.800 0.137 0.000 1.037 248 D HN 0.311 nan 8.370 nan 0.000 0.506 249 S N 1.081 116.897 115.700 0.193 0.000 2.402 249 S HA -0.202 4.263 4.470 -0.007 0.000 0.233 249 S C 1.471 176.214 174.600 0.239 0.000 1.030 249 S CA 1.139 59.471 58.200 0.219 0.000 1.003 249 S CB -0.263 63.000 63.200 0.105 0.000 0.813 249 S HN 0.459 nan 8.310 nan 0.000 0.477 250 E N 0.925 121.223 120.200 0.164 0.000 2.511 250 E HA 0.033 4.379 4.350 -0.007 0.000 0.196 250 E C 0.667 177.367 176.600 0.167 0.000 1.066 250 E CA 0.260 56.748 56.400 0.147 0.000 0.871 250 E CB -0.227 29.533 29.700 0.100 0.000 0.863 250 E HN 0.487 nan 8.360 nan 0.000 0.520 251 N N -0.358 118.402 118.700 0.101 0.000 2.336 251 N HA 0.030 4.766 4.740 -0.007 0.000 0.189 251 N C -0.847 174.460 175.510 -0.339 0.000 1.113 251 N CA 0.267 53.261 53.050 -0.093 0.000 0.858 251 N CB 0.314 38.663 38.487 -0.231 0.000 0.970 251 N HN 0.095 nan 8.380 nan 0.000 0.471 252 Y N 0.128 120.324 120.300 -0.173 0.000 2.360 252 Y HA 0.492 5.037 4.550 -0.007 0.000 0.337 252 Y C 0.074 175.730 175.900 -0.406 0.000 1.039 252 Y CA -0.839 57.047 58.100 -0.357 0.000 1.109 252 Y CB 1.315 39.550 38.460 -0.375 0.000 1.201 252 Y HN -0.192 nan 8.280 nan 0.000 0.458 253 I N 3.422 123.792 120.570 -0.332 0.000 2.412 253 I HA 0.362 4.528 4.170 -0.007 0.000 0.296 253 I C -0.774 175.116 176.117 -0.377 0.000 0.987 253 I CA -0.550 60.614 61.300 -0.227 0.000 1.180 253 I CB 1.285 39.241 38.000 -0.072 0.000 1.340 253 I HN 0.646 nan 8.210 nan 0.000 0.455 254 H N 2.879 121.997 119.070 0.081 0.000 2.690 254 H HA 0.849 5.401 4.556 -0.007 0.000 0.368 254 H C 0.073 175.435 175.328 0.056 0.000 1.150 254 H CA -0.621 55.428 56.048 0.002 0.000 1.174 254 H CB 2.208 31.956 29.762 -0.024 0.000 1.684 254 H HN 0.783 nan 8.280 nan 0.000 0.538 255 G N 0.561 109.375 108.800 0.023 0.000 2.427 255 G HA2 0.425 4.381 3.960 -0.007 0.000 0.306 255 G HA3 0.425 4.381 3.960 -0.007 0.000 0.306 255 G C -1.831 172.939 174.900 -0.217 0.000 1.280 255 G CA -0.730 44.383 45.100 0.021 0.000 0.837 255 G HN 0.508 nan 8.290 nan 0.000 0.482 256 I N 0.627 121.117 120.570 -0.132 0.000 2.533 256 I HA 0.472 4.638 4.170 -0.007 0.000 0.290 256 I C 0.311 176.271 176.117 -0.263 0.000 1.056 256 I CA -0.821 60.325 61.300 -0.256 0.000 1.057 256 I CB 1.899 39.766 38.000 -0.223 0.000 1.240 256 I HN 0.924 nan 8.210 nan 0.000 0.423 257 C N 3.183 122.266 119.300 -0.362 0.000 3.017 257 C HA 0.786 5.242 4.460 -0.007 0.000 0.380 257 C C -0.995 173.681 174.990 -0.524 0.000 1.583 257 C CA -0.919 57.951 59.018 -0.246 0.000 1.616 257 C CB 1.397 29.169 27.740 0.055 0.000 2.145 257 C HN 0.644 nan 8.230 nan 0.000 0.466 258 Y N -1.229 119.123 120.300 0.086 0.000 2.512 258 Y HA 0.591 5.136 4.550 -0.008 0.000 0.348 258 Y C -0.685 175.289 175.900 0.123 0.000 0.990 258 Y CA -0.621 57.526 58.100 0.079 0.000 1.033 258 Y CB 1.426 39.910 38.460 0.041 0.000 1.259 258 Y HN 0.820 nan 8.280 nan 0.000 0.461 259 Y N 2.848 123.223 120.300 0.126 0.000 2.352 259 Y HA 0.612 5.157 4.550 -0.009 0.000 0.339 259 Y C -0.884 175.044 175.900 0.048 0.000 0.992 259 Y CA -1.500 56.650 58.100 0.083 0.000 1.100 259 Y CB 1.165 39.660 38.460 0.060 0.000 1.192 259 Y HN 0.638 nan 8.280 nan 0.000 0.458 260 M N 6.300 125.522 119.600 -0.630 0.000 2.108 260 M HA 0.193 4.669 4.480 -0.007 0.000 0.354 260 M C 0.243 175.929 176.300 -1.023 0.000 1.229 260 M CA -0.587 54.349 55.300 -0.606 0.000 1.081 260 M CB 0.943 33.324 32.600 -0.364 0.000 1.606 260 M HN 0.868 nan 8.290 nan 0.000 0.467 261 T N -0.280 113.863 114.554 -0.684 0.000 2.903 261 T HA 0.066 4.412 4.350 -0.007 0.000 0.314 261 T C 1.248 175.571 174.700 -0.628 0.000 1.078 261 T CA -0.204 61.487 62.100 -0.682 0.000 1.114 261 T CB 0.761 69.026 68.868 -1.004 0.000 0.987 261 T HN 0.782 nan 8.240 nan 0.000 0.548 262 S N 1.929 117.355 115.700 -0.456 0.000 2.428 262 S HA -0.074 4.392 4.470 -0.007 0.000 0.230 262 S C 1.568 176.081 174.600 -0.145 0.000 1.014 262 S CA 0.636 58.714 58.200 -0.203 0.000 0.957 262 S CB -0.965 62.232 63.200 -0.005 0.000 0.784 262 S HN 0.916 nan 8.310 nan 0.000 0.499 263 Y N 3.348 123.654 120.300 0.010 0.000 2.174 263 Y HA 0.207 4.759 4.550 0.003 0.000 0.273 263 Y C 2.060 177.957 175.900 -0.006 0.000 1.087 263 Y CA 0.804 58.908 58.100 0.007 0.000 1.078 263 Y CB -1.146 37.323 38.460 0.017 0.000 1.010 263 Y HN 0.342 nan 8.280 nan 0.000 0.478 264 D N -0.497 119.984 120.400 0.136 0.000 2.349 264 D HA 0.031 4.667 4.640 -0.007 0.000 0.214 264 D C 0.318 176.595 176.300 -0.038 0.000 1.063 264 D CA -0.134 53.930 54.000 0.106 0.000 0.847 264 D CB -0.314 40.621 40.800 0.226 0.000 0.933 264 D HN 0.467 nan 8.370 nan 0.000 0.513 265 R N -1.135 119.265 120.500 -0.168 0.000 3.758 265 R HA -0.175 4.161 4.340 -0.007 0.000 0.299 265 R C 0.615 176.827 176.300 -0.146 0.000 1.182 265 R CA 0.749 56.742 56.100 -0.178 0.000 0.809 265 R CB -2.810 27.424 30.300 -0.110 0.000 1.249 265 R HN 0.502 nan 8.270 nan 0.000 0.497 266 S N 0.729 116.348 115.700 -0.135 0.000 2.580 266 S HA 0.391 4.857 4.470 -0.007 0.000 0.266 266 S C 0.317 174.869 174.600 -0.080 0.000 1.354 266 S CA 0.092 58.254 58.200 -0.062 0.000 1.008 266 S CB 0.429 63.642 63.200 0.022 0.000 0.898 266 S HN 0.166 nan 8.310 nan 0.000 0.555 267 L N 2.480 123.692 121.223 -0.018 0.000 2.287 267 L HA 0.492 4.828 4.340 -0.007 0.000 0.287 267 L C -0.394 176.552 176.870 0.127 0.000 1.022 267 L CA -0.678 54.184 54.840 0.037 0.000 0.814 267 L CB 1.255 43.306 42.059 -0.014 0.000 1.217 267 L HN 0.422 nan 8.230 nan 0.000 0.420 268 V N 6.085 126.096 119.914 0.162 0.000 2.398 268 V HA 0.461 4.577 4.120 -0.007 0.000 0.286 268 V C -2.128 174.040 176.094 0.123 0.000 1.026 268 V CA -1.776 60.603 62.300 0.132 0.000 0.868 268 V CB 1.683 33.558 31.823 0.086 0.000 0.982 268 V HN 0.604 nan 8.190 nan 0.000 0.443 269 P HA 0.339 nan 4.420 nan 0.000 0.276 269 P C -0.988 176.209 177.300 -0.172 0.000 1.230 269 P CA -0.049 62.964 63.100 -0.146 0.000 0.776 269 P CB 0.520 32.173 31.700 -0.079 0.000 0.888 270 L N 3.416 124.500 121.223 -0.233 0.000 2.349 270 L HA 0.378 4.714 4.340 -0.007 0.000 0.278 270 L C 0.232 177.015 176.870 -0.145 0.000 0.996 270 L CA -0.807 53.968 54.840 -0.110 0.000 0.825 270 L CB 1.332 43.420 42.059 0.047 0.000 1.243 270 L HN 0.232 nan 8.230 nan 0.000 0.412 271 N N 3.853 122.481 118.700 -0.120 0.000 2.438 271 N HA 0.180 4.915 4.740 -0.007 0.000 0.267 271 N C -0.618 174.769 175.510 -0.205 0.000 1.222 271 N CA 0.005 52.962 53.050 -0.155 0.000 0.930 271 N CB 1.838 40.256 38.487 -0.115 0.000 1.083 271 N HN 0.415 nan 8.380 nan 0.000 0.476 272 I N 1.462 121.808 120.570 -0.373 0.000 2.378 272 I HA 0.270 4.435 4.170 -0.007 0.000 0.291 272 I C -0.298 175.536 176.117 -0.471 0.000 0.992 272 I CA -0.343 60.588 61.300 -0.615 0.000 1.154 272 I CB 1.142 38.535 38.000 -1.011 0.000 1.315 272 I HN 0.435 nan 8.210 nan 0.000 0.448 273 S N 7.552 123.028 115.700 -0.372 0.000 2.538 273 S HA 0.719 5.185 4.470 -0.007 0.000 0.288 273 S C -0.795 173.612 174.600 -0.322 0.000 1.108 273 S CA -0.741 57.331 58.200 -0.214 0.000 0.971 273 S CB 1.185 64.432 63.200 0.078 0.000 1.041 273 S HN 0.535 nan 8.310 nan 0.000 0.483 274 I N 3.603 123.951 120.570 -0.371 0.000 2.382 274 I HA 0.352 4.518 4.170 -0.007 0.000 0.286 274 I C -0.242 175.541 176.117 -0.556 0.000 1.002 274 I CA -0.498 60.480 61.300 -0.537 0.000 1.135 274 I CB 1.754 39.375 38.000 -0.632 0.000 1.288 274 I HN 0.573 nan 8.210 nan 0.000 0.448 275 M N 7.513 126.740 119.600 -0.622 0.000 2.113 275 M HA 0.483 4.959 4.480 -0.007 0.000 0.352 275 M C -1.313 174.584 176.300 -0.671 0.000 1.170 275 M CA -0.634 54.187 55.300 -0.797 0.000 1.053 275 M CB 1.040 33.134 32.600 -0.842 0.000 1.601 275 M HN 0.475 nan 8.290 nan 0.000 0.459 276 L N 6.019 126.831 121.223 -0.685 0.000 2.289 276 L HA 0.395 4.730 4.340 -0.007 0.000 0.285 276 L C 0.734 177.303 176.870 -0.501 0.000 1.049 276 L CA -0.670 53.788 54.840 -0.637 0.000 0.804 276 L CB 0.894 42.400 42.059 -0.923 0.000 1.195 276 L HN 0.888 nan 8.230 nan 0.000 0.428 277 N N 1.510 119.946 118.700 -0.440 0.000 1.156 277 N HA -0.443 4.293 4.740 -0.007 0.000 0.125 277 N C 1.197 176.347 175.510 -0.601 0.000 0.726 277 N CA 1.563 54.197 53.050 -0.692 0.000 0.887 277 N CB -0.920 36.913 38.487 -1.091 0.000 1.163 277 N HN 0.950 nan 8.380 nan 0.000 0.564 278 S N -0.398 114.817 115.700 -0.807 0.000 1.616 278 S HA -0.322 4.144 4.470 -0.007 0.000 0.237 278 S C 0.228 174.898 174.600 0.116 0.000 0.811 278 S CA 2.402 60.448 58.200 -0.257 0.000 1.381 278 S CB -0.808 62.256 63.200 -0.226 0.000 1.728 278 S HN 0.969 nan 8.310 nan 0.000 0.522 279 R N 0.846 121.495 120.500 0.247 0.000 2.628 279 R HA 0.644 4.980 4.340 -0.007 0.000 0.288 279 R C -0.920 175.634 176.300 0.423 0.000 0.980 279 R CA 0.201 56.492 56.100 0.318 0.000 0.891 279 R CB 2.053 32.455 30.300 0.170 0.000 1.188 279 R HN 0.264 nan 8.270 nan 0.000 0.450 280 T N 3.190 117.860 114.554 0.193 0.000 2.924 280 T HA 0.459 4.805 4.350 -0.007 0.000 0.291 280 T C 0.494 175.127 174.700 -0.112 0.000 1.045 280 T CA -0.763 61.327 62.100 -0.018 0.000 1.015 280 T CB 1.032 69.727 68.868 -0.288 0.000 1.103 280 T HN 0.667 nan 8.240 nan 0.000 0.496 281 I N 0.494 120.899 120.570 -0.274 0.000 4.225 281 I HA 0.513 4.679 4.170 -0.007 0.000 0.327 281 I C 0.119 176.098 176.117 -0.230 0.000 1.422 281 I CA -0.531 60.614 61.300 -0.258 0.000 1.150 281 I CB 0.364 38.159 38.000 -0.341 0.000 1.192 281 I HN 0.465 nan 8.210 nan 0.000 0.440 282 S N -0.033 115.531 115.700 -0.227 0.000 2.661 282 S HA 0.297 4.763 4.470 -0.007 0.000 0.268 282 S C 0.552 175.056 174.600 -0.160 0.000 1.162 282 S CA 0.070 58.170 58.200 -0.167 0.000 0.817 282 S CB 0.995 64.103 63.200 -0.154 0.000 1.141 282 S HN 0.233 nan 8.310 nan 0.000 0.477 283 S N 0.376 116.003 115.700 -0.122 0.000 2.555 283 S HA 0.019 4.484 4.470 -0.007 0.000 0.230 283 S C 0.985 175.519 174.600 -0.110 0.000 0.978 283 S CA 0.844 58.975 58.200 -0.115 0.000 0.934 283 S CB -0.778 62.373 63.200 -0.082 0.000 0.766 283 S HN 0.600 nan 8.310 nan 0.000 0.533 284 N N 1.121 119.758 118.700 -0.105 0.000 2.416 284 N HA 0.147 4.882 4.740 -0.007 0.000 0.177 284 N C -0.162 175.309 175.510 -0.065 0.000 1.036 284 N CA 0.205 53.213 53.050 -0.070 0.000 0.901 284 N CB -0.045 38.408 38.487 -0.056 0.000 0.976 284 N HN 0.277 nan 8.380 nan 0.000 0.444 285 V N 1.067 120.908 119.914 -0.122 0.000 2.488 285 V HA 0.353 4.469 4.120 -0.007 0.000 0.277 285 V C 0.933 176.915 176.094 -0.186 0.000 1.046 285 V CA -0.079 62.167 62.300 -0.088 0.000 0.986 285 V CB 1.141 32.888 31.823 -0.127 0.000 0.989 285 V HN 0.173 nan 8.190 nan 0.000 0.475 286 A N 4.336 127.104 122.820 -0.086 0.000 2.070 286 A HA 0.439 4.754 4.320 -0.007 0.000 0.202 286 A C 0.311 177.656 177.584 -0.399 0.000 1.277 286 A CA 0.438 52.267 52.037 -0.346 0.000 0.872 286 A CB 0.361 19.134 19.000 -0.378 0.000 0.933 286 A HN 0.679 nan 8.150 nan 0.000 0.475 287 Y N -1.988 118.573 120.300 0.435 0.000 2.609 287 Y HA 0.717 5.263 4.550 -0.007 0.000 0.342 287 Y C -0.044 176.199 175.900 0.571 0.000 1.058 287 Y CA -0.815 57.590 58.100 0.508 0.000 1.055 287 Y CB 1.789 40.407 38.460 0.263 0.000 1.292 287 Y HN 0.220 nan 8.280 nan 0.000 0.476 288 A N 1.515 124.646 122.820 0.518 0.000 2.547 288 A HA 0.851 5.167 4.320 -0.007 0.000 0.297 288 A C -1.834 175.757 177.584 0.012 0.000 1.056 288 A CA -0.577 51.632 52.037 0.288 0.000 0.688 288 A CB 1.083 20.243 19.000 0.267 0.000 1.282 288 A HN 0.643 nan 8.150 nan 0.000 0.400 289 I N 1.453 121.992 120.570 -0.051 0.000 2.478 289 I HA 0.406 4.572 4.170 -0.007 0.000 0.287 289 I C -0.423 175.417 176.117 -0.461 0.000 1.042 289 I CA -0.302 60.814 61.300 -0.306 0.000 1.067 289 I CB 2.136 40.018 38.000 -0.197 0.000 1.233 289 I HN 0.793 nan 8.210 nan 0.000 0.431 290 Q N 6.225 125.666 119.800 -0.598 0.000 2.333 290 Q HA 0.531 4.866 4.340 -0.007 0.000 0.268 290 Q C -1.808 173.803 176.000 -0.648 0.000 1.007 290 Q CA -0.608 54.902 55.803 -0.488 0.000 0.810 290 Q CB 1.606 30.147 28.738 -0.329 0.000 1.264 290 Q HN 0.482 nan 8.270 nan 0.000 0.452 291 F N 2.020 121.821 119.950 -0.248 0.000 2.421 291 F HA 0.402 4.925 4.527 -0.007 0.000 0.337 291 F C 0.227 175.787 175.800 -0.401 0.000 1.105 291 F CA -0.584 57.150 58.000 -0.443 0.000 1.049 291 F CB 1.528 40.232 39.000 -0.494 0.000 1.139 291 F HN 0.499 nan 8.300 nan 0.000 0.479 292 E N 3.787 123.759 120.200 -0.381 0.000 2.265 292 E HA 0.208 4.554 4.350 -0.007 0.000 0.262 292 E C -1.791 174.621 176.600 -0.312 0.000 0.889 292 E CA -0.589 55.698 56.400 -0.188 0.000 0.789 292 E CB 1.110 30.767 29.700 -0.072 0.000 1.221 292 E HN 0.566 nan 8.360 nan 0.000 0.414 293 W N 3.518 124.821 121.300 0.006 0.000 2.433 293 W HA 0.418 5.074 4.660 -0.007 0.000 0.315 293 W C -0.072 176.444 176.519 -0.004 0.000 1.087 293 W CA -0.843 56.491 57.345 -0.018 0.000 1.205 293 W CB 1.492 30.955 29.460 0.006 0.000 1.288 293 W HN 0.414 nan 8.180 nan 0.000 0.504 294 N N 3.203 121.991 118.700 0.146 0.000 2.399 294 N HA 0.264 5.000 4.740 -0.007 0.000 0.280 294 N C -1.382 174.145 175.510 0.028 0.000 1.008 294 N CA -0.653 52.443 53.050 0.076 0.000 0.894 294 N CB 2.642 41.135 38.487 0.010 0.000 1.273 294 N HN 0.228 nan 8.380 nan 0.000 0.486 295 L N 2.899 124.130 121.223 0.012 0.000 2.275 295 L HA 0.413 4.749 4.340 -0.007 0.000 0.288 295 L C -0.095 176.730 176.870 -0.075 0.000 1.046 295 L CA 0.039 54.815 54.840 -0.108 0.000 0.805 295 L CB 0.392 42.301 42.059 -0.251 0.000 1.193 295 L HN 0.530 nan 8.230 nan 0.000 0.426 296 N N 4.589 123.238 118.700 -0.086 0.000 2.707 296 N HA 0.551 5.287 4.740 -0.007 0.000 0.249 296 N C -1.376 174.099 175.510 -0.057 0.000 1.299 296 N CA -0.212 52.803 53.050 -0.059 0.000 0.769 296 N CB 0.899 39.358 38.487 -0.047 0.000 1.236 296 N HN 0.803 nan 8.380 nan 0.000 0.524 297 A N 0.919 123.703 122.820 -0.059 0.000 2.313 297 A HA 0.651 4.966 4.320 -0.007 0.000 0.323 297 A C 0.967 178.536 177.584 -0.025 0.000 1.133 297 A CA -0.237 51.774 52.037 -0.043 0.000 0.847 297 A CB 1.020 19.987 19.000 -0.054 0.000 1.308 297 A HN 0.537 nan 8.150 nan 0.000 0.475 298 K N -0.104 120.288 120.400 -0.013 0.000 2.296 298 K HA 0.195 4.510 4.320 -0.007 0.000 0.200 298 K C 0.472 177.070 176.600 -0.003 0.000 1.048 298 K CA 1.775 58.058 56.287 -0.007 0.000 0.966 298 K CB -0.562 31.936 32.500 -0.002 0.000 0.754 298 K HN 0.936 nan 8.250 nan 0.000 0.466 299 E N -1.035 119.165 120.200 -0.000 0.000 2.412 299 E HA 0.384 4.729 4.350 -0.007 0.000 0.279 299 E C -0.866 175.741 176.600 0.012 0.000 0.984 299 E CA -0.568 55.835 56.400 0.006 0.000 0.788 299 E CB 1.364 31.070 29.700 0.009 0.000 1.277 299 E HN 0.072 nan 8.360 nan 0.000 0.455 300 S N 1.138 116.850 115.700 0.020 0.000 2.533 300 S HA 0.128 4.593 4.470 -0.007 0.000 0.282 300 S C -1.745 172.903 174.600 0.079 0.000 1.304 300 S CA -0.779 57.440 58.200 0.032 0.000 1.063 300 S CB 0.604 63.831 63.200 0.045 0.000 0.881 300 S HN 0.461 nan 8.310 nan 0.000 0.493 301 P HA -0.025 nan 4.420 nan 0.000 0.216 301 P C 0.167 177.680 177.300 0.355 0.000 1.150 301 P CA 1.373 64.586 63.100 0.189 0.000 0.837 301 P CB 0.141 31.877 31.700 0.060 0.000 0.786 302 E N -1.969 118.392 120.200 0.269 0.000 2.359 302 E HA 0.300 4.646 4.350 -0.007 0.000 0.266 302 E C 0.328 177.029 176.600 0.168 0.000 0.920 302 E CA -0.272 56.306 56.400 0.295 0.000 0.788 302 E CB 1.644 31.504 29.700 0.268 0.000 1.279 302 E HN -0.079 nan 8.360 nan 0.000 0.438 303 S N -0.101 115.681 115.700 0.136 0.000 2.512 303 S HA 0.233 4.699 4.470 -0.007 0.000 0.216 303 S C 0.565 175.205 174.600 0.067 0.000 1.006 303 S CA -0.223 58.021 58.200 0.073 0.000 0.915 303 S CB 0.355 63.575 63.200 0.033 0.000 0.824 303 S HN 0.310 nan 8.310 nan 0.000 0.497 304 N N 0.543 119.296 118.700 0.088 0.000 2.902 304 N HA 0.410 5.146 4.740 -0.007 0.000 0.268 304 N C -1.345 174.206 175.510 0.069 0.000 1.450 304 N CA -0.793 52.296 53.050 0.065 0.000 0.819 304 N CB 1.594 40.115 38.487 0.057 0.000 1.540 304 N HN 0.200 nan 8.380 nan 0.000 0.545 305 I N 1.145 121.740 120.570 0.042 0.000 2.826 305 I HA 0.179 4.345 4.170 -0.007 0.000 0.295 305 I C -0.301 175.844 176.117 0.046 0.000 1.213 305 I CA 0.528 61.845 61.300 0.028 0.000 1.436 305 I CB 0.032 38.038 38.000 0.009 0.000 1.348 305 I HN 0.586 nan 8.210 nan 0.000 0.570 306 A N 4.703 127.550 122.820 0.045 0.000 2.589 306 A HA 0.471 4.787 4.320 -0.007 0.000 0.296 306 A C -0.322 177.290 177.584 0.047 0.000 1.062 306 A CA -0.598 51.481 52.037 0.070 0.000 0.686 306 A CB 1.079 20.164 19.000 0.143 0.000 1.282 306 A HN 0.617 nan 8.150 nan 0.000 0.404 307 T N 2.208 116.787 114.554 0.042 0.000 2.792 307 T HA 0.213 4.558 4.350 -0.007 0.000 0.286 307 T C 0.401 175.141 174.700 0.066 0.000 0.970 307 T CA 0.583 62.691 62.100 0.015 0.000 1.187 307 T CB -0.554 68.317 68.868 0.005 0.000 0.915 307 T HN 0.584 nan 8.240 nan 0.000 0.529 308 L N 5.769 126.954 121.223 -0.063 0.000 2.433 308 L HA 0.367 4.702 4.340 -0.007 0.000 0.275 308 L C 0.557 177.400 176.870 -0.046 0.000 1.128 308 L CA 0.017 54.770 54.840 -0.145 0.000 0.875 308 L CB 0.243 41.995 42.059 -0.513 0.000 1.171 308 L HN 0.769 nan 8.230 nan 0.000 0.463 309 T N 0.406 115.055 114.554 0.158 0.000 2.893 309 T HA 0.587 4.932 4.350 -0.007 0.000 0.293 309 T C -0.243 174.530 174.700 0.122 0.000 1.027 309 T CA -0.393 61.745 62.100 0.063 0.000 0.988 309 T CB 1.680 70.579 68.868 0.051 0.000 1.043 309 T HN 0.622 nan 8.240 nan 0.000 0.461 310 T N 0.119 114.641 114.554 -0.054 0.000 2.779 310 T HA 0.624 4.969 4.350 -0.007 0.000 0.280 310 T C 0.463 175.174 174.700 0.018 0.000 0.987 310 T CA -0.605 61.474 62.100 -0.036 0.000 0.966 310 T CB 0.846 69.527 68.868 -0.311 0.000 0.933 310 T HN 1.072 nan 8.240 nan 0.000 0.442 311 S N 3.580 119.332 115.700 0.086 0.000 2.568 311 S HA 0.310 4.776 4.470 -0.007 0.000 0.282 311 S C -2.523 172.080 174.600 0.005 0.000 1.338 311 S CA -0.990 57.252 58.200 0.070 0.000 1.045 311 S CB -0.547 62.736 63.200 0.138 0.000 0.873 311 S HN 0.613 nan 8.310 nan 0.000 0.516 312 P HA 0.196 nan 4.420 nan 0.000 0.265 312 P C -0.957 176.030 177.300 -0.522 0.000 1.193 312 P CA -0.008 62.850 63.100 -0.403 0.000 0.765 312 P CB 0.066 31.440 31.700 -0.544 0.000 0.823 313 F N 4.525 124.151 119.950 -0.541 0.000 2.458 313 F HA 0.561 5.083 4.527 -0.007 0.000 0.336 313 F C -1.083 174.536 175.800 -0.301 0.000 1.114 313 F CA -1.215 56.513 58.000 -0.453 0.000 0.987 313 F CB 0.653 39.614 39.000 -0.065 0.000 1.130 313 F HN 0.144 nan 8.300 nan 0.000 0.458 314 F N 7.081 126.698 119.950 -0.555 0.000 2.443 314 F HA 0.637 5.160 4.527 -0.007 0.000 0.335 314 F C -0.662 174.819 175.800 -0.533 0.000 1.104 314 F CA -0.978 56.777 58.000 -0.409 0.000 1.013 314 F CB 1.258 40.118 39.000 -0.233 0.000 1.136 314 F HN 0.406 nan 8.300 nan 0.000 0.470 315 F N -0.969 118.875 119.950 -0.177 0.000 2.686 315 F HA 0.848 5.370 4.527 -0.007 0.000 0.311 315 F C -1.120 174.658 175.800 -0.036 0.000 1.128 315 F CA -1.236 56.682 58.000 -0.136 0.000 0.946 315 F CB 1.410 40.379 39.000 -0.052 0.000 1.336 315 F HN 0.267 nan 8.300 nan 0.000 0.457 316 S N 0.386 116.162 115.700 0.127 0.000 2.570 316 S HA 0.816 5.282 4.470 -0.007 0.000 0.286 316 S C -1.832 172.884 174.600 0.194 0.000 1.099 316 S CA -0.725 57.474 58.200 -0.001 0.000 0.913 316 S CB 2.037 65.224 63.200 -0.023 0.000 1.085 316 S HN 0.891 nan 8.310 nan 0.000 0.480 317 Y N -1.329 119.065 120.300 0.156 0.000 2.638 317 Y HA 0.705 5.251 4.550 -0.007 0.000 0.335 317 Y C -1.284 174.741 175.900 0.209 0.000 1.155 317 Y CA -1.528 56.687 58.100 0.191 0.000 1.046 317 Y CB 0.138 38.632 38.460 0.056 0.000 1.303 317 Y HN 0.505 nan 8.280 nan 0.000 0.460 318 I N 4.396 125.329 120.570 0.605 0.000 2.533 318 I HA 0.277 4.442 4.170 -0.007 0.000 0.284 318 I C 0.474 176.846 176.117 0.426 0.000 1.109 318 I CA -0.207 61.296 61.300 0.338 0.000 1.412 318 I CB 0.486 38.561 38.000 0.125 0.000 1.396 318 I HN 0.724 nan 8.210 nan 0.000 0.543 319 R N 4.286 124.925 120.500 0.232 0.000 2.607 319 R HA 0.531 4.867 4.340 -0.007 0.000 0.261 319 R C -0.395 175.960 176.300 0.092 0.000 1.051 319 R CA -0.880 55.345 56.100 0.208 0.000 1.110 319 R CB 0.915 31.255 30.300 0.067 0.000 1.158 319 R HN 0.394 nan 8.270 nan 0.000 0.543 320 E N 1.408 121.636 120.200 0.046 0.000 2.373 320 E HA 0.015 4.360 4.350 -0.007 0.000 0.263 320 E C -0.505 176.092 176.600 -0.005 0.000 1.073 320 E CA 0.350 56.765 56.400 0.025 0.000 0.894 320 E CB 0.490 30.177 29.700 -0.022 0.000 1.008 320 E HN 0.725 nan 8.360 nan 0.000 0.420 321 D N 0.000 120.411 120.400 0.018 0.000 6.856 321 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 321 D CA 0.000 54.001 54.000 0.002 0.000 0.868 321 D CB 0.000 40.805 40.800 0.009 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683