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 1h7z_1_B DATA FIRST_RESID 129 DATA SEQUENCE KNNTLWTGPK PEANCIIEYG KQNPDSKLTL ILVKNGGIVN GYVTLMGASD DATA SEQUENCE YVNTLFKNKN VSINVELYFD ATGHILPDSS SLKTDLELKY KQTADFSARG DATA SEQUENCE FMPSTTAYPF VLPNAGTHNE NYIFGQCYYK ASDGALFPLE VTVMLNKRLP DATA SEQUENCE DSRTSYVMTF LWSLNAGLAP ETTQATLITS PFTFSYIRED 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 129 K HA 0.000 nan 4.320 nan 0.000 0.191 129 K C 0.000 176.554 176.600 -0.077 0.000 0.988 129 K CA 0.000 56.193 56.287 -0.157 0.000 0.838 129 K CB 0.000 32.310 32.500 -0.317 0.000 1.064 130 N N 1.983 120.668 118.700 -0.026 0.000 3.915 130 N HA -0.053 4.688 4.740 0.001 0.000 0.107 130 N C -0.695 174.911 175.510 0.160 0.000 0.911 130 N CA 0.055 53.155 53.050 0.083 0.000 2.794 130 N CB -0.246 38.272 38.487 0.051 0.000 1.414 130 N HN 0.872 nan 8.380 nan 0.000 0.788 131 N N -1.639 117.127 118.700 0.111 0.000 2.236 131 N HA 0.050 4.790 4.740 0.001 0.000 0.196 131 N C -0.683 174.980 175.510 0.254 0.000 1.114 131 N CA 0.126 53.237 53.050 0.102 0.000 0.859 131 N CB 0.575 39.031 38.487 -0.051 0.000 0.982 131 N HN -0.099 nan 8.380 nan 0.000 0.493 132 T N 1.300 115.957 114.554 0.171 0.000 2.840 132 T HA 0.375 4.725 4.350 0.001 0.000 0.287 132 T C -1.434 173.051 174.700 -0.358 0.000 0.991 132 T CA -0.563 61.489 62.100 -0.080 0.000 0.964 132 T CB 2.081 70.741 68.868 -0.346 0.000 0.954 132 T HN 0.119 nan 8.240 nan 0.000 0.438 133 L N 6.086 127.000 121.223 -0.516 0.000 2.333 133 L HA 0.907 5.248 4.340 0.001 0.000 0.280 133 L C -1.541 175.307 176.870 -0.036 0.000 1.004 133 L CA -0.146 54.356 54.840 -0.563 0.000 0.820 133 L CB 0.753 42.057 42.059 -1.257 0.000 1.247 133 L HN 0.792 nan 8.230 nan 0.000 0.416 134 W N 2.421 123.645 121.300 -0.126 0.000 2.923 134 W HA 0.468 5.128 4.660 0.000 0.000 0.373 134 W C -0.071 176.454 176.519 0.011 0.000 1.205 134 W CA -0.464 56.863 57.345 -0.030 0.000 1.180 134 W CB 0.180 29.613 29.460 -0.046 0.000 1.477 134 W HN 0.482 nan 8.180 nan 0.000 0.581 135 T N -0.548 114.023 114.554 0.029 0.000 3.100 135 T HA 0.471 4.822 4.350 0.001 0.000 0.253 135 T C 0.889 175.295 174.700 -0.491 0.000 1.118 135 T CA 0.826 62.839 62.100 -0.145 0.000 1.058 135 T CB -0.602 68.226 68.868 -0.067 0.000 0.953 135 T HN 1.982 nan 8.240 nan 0.000 0.515 136 G N 2.330 110.376 108.800 -1.256 0.000 2.662 136 G HA2 -0.002 3.958 3.960 0.001 0.000 0.686 136 G HA3 -0.002 3.958 3.960 0.001 0.000 0.686 136 G C -2.363 171.829 174.900 -1.181 0.000 1.271 136 G CA -0.395 43.821 45.100 -1.474 0.000 0.816 136 G HN 0.084 nan 8.290 nan 0.000 0.608 137 P HA 0.153 nan 4.420 nan 0.000 0.235 137 P C 0.539 177.701 177.300 -0.229 0.000 1.177 137 P CA 1.118 63.934 63.100 -0.473 0.000 0.785 137 P CB 0.342 31.873 31.700 -0.282 0.000 0.885 138 K N 0.673 120.940 120.400 -0.222 0.000 3.200 138 K HA 0.296 4.616 4.320 0.001 0.000 0.179 138 K C -2.723 173.807 176.600 -0.117 0.000 1.153 138 K CA -1.689 54.528 56.287 -0.118 0.000 0.836 138 K CB 0.122 32.574 32.500 -0.081 0.000 1.051 138 K HN -0.091 nan 8.250 nan 0.000 0.594 139 P HA 0.150 nan 4.420 nan 0.000 0.272 139 P C -0.398 176.863 177.300 -0.065 0.000 1.230 139 P CA -0.181 62.855 63.100 -0.107 0.000 0.788 139 P CB 0.729 32.369 31.700 -0.101 0.000 0.949 140 E N 0.100 120.267 120.200 -0.055 0.000 2.391 140 E HA 0.294 4.645 4.350 0.001 0.000 0.255 140 E C 0.158 176.741 176.600 -0.029 0.000 1.187 140 E CA -0.442 55.936 56.400 -0.036 0.000 0.941 140 E CB 0.135 29.817 29.700 -0.030 0.000 1.010 140 E HN 0.540 nan 8.360 nan 0.000 0.458 141 A N 2.390 125.197 122.820 -0.021 0.000 2.566 141 A HA -0.021 4.300 4.320 0.001 0.000 0.245 141 A C 0.638 178.214 177.584 -0.015 0.000 1.056 141 A CA 0.245 52.272 52.037 -0.017 0.000 0.757 141 A CB -0.495 18.498 19.000 -0.013 0.000 0.979 141 A HN 0.642 nan 8.150 nan 0.000 0.508 142 N N 0.481 119.174 118.700 -0.012 0.000 2.116 142 N HA 0.138 4.879 4.740 0.001 0.000 0.230 142 N C -0.551 174.960 175.510 0.002 0.000 1.326 142 N CA 0.284 53.331 53.050 -0.005 0.000 0.867 142 N CB -0.146 38.338 38.487 -0.005 0.000 1.174 142 N HN 0.566 nan 8.380 nan 0.000 0.506 143 C N 0.703 120.004 119.300 0.000 0.000 2.888 143 C HA 0.699 5.160 4.460 0.001 0.000 0.308 143 C C -1.283 173.709 174.990 0.003 0.000 1.213 143 C CA -0.897 58.127 59.018 0.009 0.000 1.461 143 C CB 0.579 28.328 27.740 0.015 0.000 1.934 143 C HN 0.309 nan 8.230 nan 0.000 0.474 144 I N 6.571 127.144 120.570 0.004 0.000 2.355 144 I HA 0.312 4.483 4.170 0.001 0.000 0.288 144 I C 0.481 176.608 176.117 0.018 0.000 0.999 144 I CA -0.406 60.890 61.300 -0.006 0.000 1.163 144 I CB 1.499 39.477 38.000 -0.037 0.000 1.316 144 I HN 0.589 nan 8.210 nan 0.000 0.454 145 I N 3.618 124.206 120.570 0.031 0.000 2.494 145 I HA 0.031 4.202 4.170 0.001 0.000 0.250 145 I C 1.270 177.436 176.117 0.081 0.000 1.112 145 I CA 0.914 62.255 61.300 0.069 0.000 1.438 145 I CB -0.333 37.710 38.000 0.072 0.000 1.111 145 I HN 0.608 nan 8.210 nan 0.000 0.431 146 E N 1.537 121.748 120.200 0.019 0.000 2.166 146 E HA -0.066 4.284 4.350 0.001 0.000 0.279 146 E C -0.758 175.808 176.600 -0.056 0.000 1.095 146 E CA -0.333 55.998 56.400 -0.115 0.000 0.888 146 E CB 0.291 29.735 29.700 -0.428 0.000 1.041 146 E HN 0.122 nan 8.360 nan 0.000 0.414 147 Y N 4.083 124.323 120.300 -0.099 0.000 2.717 147 Y HA 0.102 4.653 4.550 0.001 0.000 0.330 147 Y C 1.356 177.206 175.900 -0.082 0.000 1.217 147 Y CA 2.054 60.118 58.100 -0.060 0.000 1.506 147 Y CB 0.617 39.058 38.460 -0.033 0.000 1.268 147 Y HN 0.810 nan 8.280 nan 0.000 0.561 148 G N 3.532 112.122 108.800 -0.350 0.000 2.268 148 G HA2 -0.255 3.705 3.960 0.001 0.000 0.240 148 G HA3 -0.255 3.705 3.960 0.001 0.000 0.240 148 G C 0.282 175.098 174.900 -0.141 0.000 1.010 148 G CA -0.038 44.946 45.100 -0.193 0.000 0.618 148 G HN 0.506 nan 8.290 nan 0.000 0.516 149 K N 0.639 120.958 120.400 -0.134 0.000 2.414 149 K HA 0.253 4.574 4.320 0.001 0.000 0.272 149 K C 1.333 177.875 176.600 -0.097 0.000 0.993 149 K CA -0.000 56.223 56.287 -0.107 0.000 0.964 149 K CB 0.766 33.203 32.500 -0.104 0.000 0.925 149 K HN 0.305 nan 8.250 nan 0.000 0.487 150 Q N 0.823 120.579 119.800 -0.072 0.000 2.376 150 Q HA 0.081 4.422 4.340 0.001 0.000 0.206 150 Q C -0.028 175.942 176.000 -0.050 0.000 0.921 150 Q CA 0.736 56.501 55.803 -0.063 0.000 0.911 150 Q CB 0.376 29.084 28.738 -0.050 0.000 1.032 150 Q HN 0.455 nan 8.270 nan 0.000 0.510 151 N N 0.832 119.506 118.700 -0.044 0.000 2.362 151 N HA 0.384 5.125 4.740 0.001 0.000 0.299 151 N C -2.648 172.844 175.510 -0.030 0.000 1.170 151 N CA -1.666 51.365 53.050 -0.032 0.000 0.825 151 N CB 1.339 39.812 38.487 -0.025 0.000 1.299 151 N HN -0.206 nan 8.380 nan 0.000 0.502 152 P HA -0.005 nan 4.420 nan 0.000 0.264 152 P C -0.119 177.173 177.300 -0.012 0.000 1.179 152 P CA 0.459 63.549 63.100 -0.016 0.000 0.763 152 P CB 0.398 32.090 31.700 -0.013 0.000 0.806 153 D N -0.502 119.894 120.400 -0.007 0.000 2.540 153 D HA 0.124 4.764 4.640 0.001 0.000 0.229 153 D C -0.415 175.889 176.300 0.005 0.000 1.250 153 D CA -0.257 53.746 54.000 0.005 0.000 0.817 153 D CB -0.154 40.657 40.800 0.019 0.000 1.060 153 D HN 0.256 nan 8.370 nan 0.000 0.508 154 S N -1.235 114.461 115.700 -0.006 0.000 2.611 154 S HA 0.595 5.066 4.470 0.001 0.000 0.268 154 S C -1.346 173.241 174.600 -0.022 0.000 1.156 154 S CA -1.148 57.040 58.200 -0.019 0.000 0.817 154 S CB 1.789 64.969 63.200 -0.034 0.000 1.122 154 S HN -0.008 nan 8.310 nan 0.000 0.466 155 K N 0.953 121.334 120.400 -0.031 0.000 2.425 155 K HA 0.532 4.852 4.320 0.001 0.000 0.259 155 K C -1.491 175.092 176.600 -0.030 0.000 0.978 155 K CA -0.536 55.735 56.287 -0.027 0.000 0.883 155 K CB 1.611 34.096 32.500 -0.025 0.000 1.110 155 K HN 0.517 nan 8.250 nan 0.000 0.436 156 L N 2.594 123.808 121.223 -0.015 0.000 2.265 156 L HA 0.304 4.644 4.340 0.001 0.000 0.288 156 L C -0.717 176.168 176.870 0.024 0.000 1.058 156 L CA 0.433 55.274 54.840 0.002 0.000 0.809 156 L CB 1.314 43.389 42.059 0.027 0.000 1.179 156 L HN 0.487 nan 8.230 nan 0.000 0.429 157 T N 6.631 121.218 114.554 0.054 0.000 2.749 157 T HA 0.602 4.953 4.350 0.001 0.000 0.287 157 T C -0.974 173.840 174.700 0.191 0.000 0.970 157 T CA -0.191 61.970 62.100 0.102 0.000 0.980 157 T CB 0.920 69.882 68.868 0.157 0.000 0.924 157 T HN 0.487 nan 8.240 nan 0.000 0.456 158 L N 5.179 126.525 121.223 0.206 0.000 2.438 158 L HA 0.715 5.055 4.340 0.001 0.000 0.270 158 L C -1.711 175.358 176.870 0.330 0.000 0.972 158 L CA -0.556 54.457 54.840 0.289 0.000 0.831 158 L CB 1.309 43.527 42.059 0.266 0.000 1.273 158 L HN 0.643 nan 8.230 nan 0.000 0.405 159 I N 5.941 126.734 120.570 0.372 0.000 2.499 159 I HA 0.449 4.619 4.170 0.001 0.000 0.288 159 I C -1.118 175.125 176.117 0.210 0.000 1.048 159 I CA -0.598 60.891 61.300 0.314 0.000 1.062 159 I CB 2.004 40.162 38.000 0.264 0.000 1.238 159 I HN 0.443 nan 8.210 nan 0.000 0.426 160 L N 6.817 128.128 121.223 0.146 0.000 2.343 160 L HA 0.634 4.974 4.340 0.001 0.000 0.278 160 L C -0.871 176.085 176.870 0.143 0.000 0.996 160 L CA -0.840 54.075 54.840 0.124 0.000 0.831 160 L CB 1.980 44.160 42.059 0.202 0.000 1.232 160 L HN 0.263 nan 8.230 nan 0.000 0.413 161 V N 3.052 122.999 119.914 0.055 0.000 2.540 161 V HA 0.351 4.471 4.120 0.001 0.000 0.302 161 V C 0.077 176.152 176.094 -0.031 0.000 1.035 161 V CA -1.000 61.334 62.300 0.057 0.000 0.873 161 V CB 2.085 33.888 31.823 -0.034 0.000 0.992 161 V HN 0.640 nan 8.190 nan 0.000 0.428 162 K N 3.056 123.416 120.400 -0.067 0.000 2.295 162 K HA 0.324 4.645 4.320 0.001 0.000 0.270 162 K C -0.205 176.301 176.600 -0.157 0.000 1.011 162 K CA -0.153 56.010 56.287 -0.206 0.000 0.953 162 K CB 0.378 32.682 32.500 -0.327 0.000 0.956 162 K HN 0.625 nan 8.250 nan 0.000 0.477 163 N N 1.190 119.792 118.700 -0.164 0.000 2.664 163 N HA 0.200 4.940 4.740 0.001 0.000 0.268 163 N C -0.178 175.260 175.510 -0.119 0.000 1.222 163 N CA 0.712 53.686 53.050 -0.127 0.000 0.805 163 N CB 0.878 39.296 38.487 -0.115 0.000 1.399 163 N HN 0.765 nan 8.380 nan 0.000 0.547 164 G N 2.462 111.196 108.800 -0.110 0.000 2.596 164 G HA2 -0.307 3.653 3.960 0.001 0.000 0.295 164 G HA3 -0.307 3.653 3.960 0.001 0.000 0.295 164 G C 0.927 175.763 174.900 -0.107 0.000 1.240 164 G CA 0.273 45.315 45.100 -0.096 0.000 0.985 164 G HN 0.967 nan 8.290 nan 0.000 0.555 165 G N 0.417 109.166 108.800 -0.086 0.000 2.848 165 G HA2 0.453 4.414 3.960 0.001 0.000 0.208 165 G HA3 0.453 4.414 3.960 0.001 0.000 0.208 165 G C 0.882 175.731 174.900 -0.086 0.000 1.152 165 G CA 1.248 46.301 45.100 -0.078 0.000 0.789 165 G HN 1.471 nan 8.290 nan 0.000 0.531 166 I N -3.421 117.079 120.570 -0.117 0.000 3.067 166 I HA 0.765 4.936 4.170 0.001 0.000 0.312 166 I C -1.014 174.945 176.117 -0.263 0.000 1.073 166 I CA -1.364 59.840 61.300 -0.159 0.000 1.016 166 I CB 2.340 40.262 38.000 -0.129 0.000 1.227 166 I HN -0.297 nan 8.210 nan 0.000 0.456 167 V N 2.757 122.390 119.914 -0.469 0.000 2.483 167 V HA 0.393 4.514 4.120 0.001 0.000 0.295 167 V C -0.369 175.405 176.094 -0.534 0.000 1.035 167 V CA -0.597 61.375 62.300 -0.547 0.000 0.896 167 V CB 1.593 32.906 31.823 -0.851 0.000 0.986 167 V HN 0.699 nan 8.190 nan 0.000 0.447 168 N N 3.201 121.690 118.700 -0.352 0.000 2.419 168 N HA 0.561 5.302 4.740 0.001 0.000 0.277 168 N C 0.042 175.341 175.510 -0.352 0.000 1.006 168 N CA -0.042 52.816 53.050 -0.321 0.000 0.923 168 N CB 2.110 40.487 38.487 -0.182 0.000 1.140 168 N HN 0.856 nan 8.380 nan 0.000 0.488 169 G N 0.486 108.911 108.800 -0.625 0.000 2.473 169 G HA2 0.531 4.492 3.960 0.001 0.000 0.321 169 G HA3 0.531 4.492 3.960 0.001 0.000 0.321 169 G C -1.828 172.929 174.900 -0.239 0.000 1.200 169 G CA -0.287 44.443 45.100 -0.616 0.000 0.963 169 G HN 0.435 nan 8.290 nan 0.000 0.483 170 Y N 0.547 120.839 120.300 -0.014 0.000 2.396 170 Y HA 0.621 5.172 4.550 0.001 0.000 0.332 170 Y C -1.508 174.568 175.900 0.293 0.000 1.034 170 Y CA -1.143 57.049 58.100 0.155 0.000 1.057 170 Y CB 2.049 40.573 38.460 0.106 0.000 1.220 170 Y HN 0.646 nan 8.280 nan 0.000 0.440 171 V N 5.828 125.871 119.914 0.215 0.000 2.888 171 V HA 0.824 4.944 4.120 0.001 0.000 0.309 171 V C -1.502 174.643 176.094 0.085 0.000 1.114 171 V CA 0.062 62.485 62.300 0.206 0.000 0.940 171 V CB 2.254 34.172 31.823 0.158 0.000 1.021 171 V HN 0.966 nan 8.190 nan 0.000 0.426 172 T N 5.877 120.480 114.554 0.083 0.000 2.923 172 T HA 0.668 5.018 4.350 0.001 0.000 0.311 172 T C -1.968 172.711 174.700 -0.035 0.000 1.183 172 T CA -0.380 61.740 62.100 0.033 0.000 1.020 172 T CB 1.442 70.312 68.868 0.004 0.000 1.165 172 T HN 0.860 nan 8.240 nan 0.000 0.482 173 L N 4.670 125.777 121.223 -0.194 0.000 2.365 173 L HA 0.844 5.185 4.340 0.001 0.000 0.273 173 L C -0.880 175.887 176.870 -0.171 0.000 1.000 173 L CA -0.643 54.047 54.840 -0.249 0.000 0.819 173 L CB 1.755 43.459 42.059 -0.592 0.000 1.284 173 L HN 0.857 nan 8.230 nan 0.000 0.418 174 M N 3.657 123.198 119.600 -0.098 0.000 2.321 174 M HA 0.661 5.141 4.480 0.001 0.000 0.315 174 M C -0.058 176.214 176.300 -0.047 0.000 1.052 174 M CA -0.511 54.759 55.300 -0.050 0.000 0.936 174 M CB 1.543 34.132 32.600 -0.019 0.000 1.639 174 M HN 0.776 nan 8.290 nan 0.000 0.433 175 G N 2.384 111.165 108.800 -0.031 0.000 2.539 175 G HA2 0.585 4.546 3.960 0.001 0.000 0.258 175 G HA3 0.585 4.546 3.960 0.001 0.000 0.258 175 G C -0.238 174.659 174.900 -0.006 0.000 1.202 175 G CA -0.073 45.013 45.100 -0.024 0.000 0.851 175 G HN 0.940 nan 8.290 nan 0.000 0.556 176 A N 0.231 123.052 122.820 0.000 0.000 2.709 176 A HA 0.626 4.946 4.320 0.001 0.000 0.241 176 A C 0.271 177.864 177.584 0.015 0.000 0.879 176 A CA 0.486 52.526 52.037 0.005 0.000 1.120 176 A CB -0.129 18.870 19.000 -0.002 0.000 1.226 176 A HN 1.776 nan 8.150 nan 0.000 0.468 177 S N -1.594 114.121 115.700 0.026 0.000 2.570 177 S HA 0.481 4.951 4.470 0.001 0.000 0.270 177 S C -0.418 174.212 174.600 0.050 0.000 1.149 177 S CA -0.355 57.871 58.200 0.044 0.000 0.837 177 S CB 1.156 64.395 63.200 0.066 0.000 1.124 177 S HN -0.060 nan 8.310 nan 0.000 0.465 178 D N 0.601 121.033 120.400 0.054 0.000 2.144 178 D HA -0.066 4.574 4.640 0.001 0.000 0.199 178 D C 1.372 177.701 176.300 0.049 0.000 0.984 178 D CA 1.669 55.694 54.000 0.042 0.000 0.834 178 D CB -0.423 40.401 40.800 0.041 0.000 0.955 178 D HN 0.667 nan 8.370 nan 0.000 0.465 179 Y N 1.613 121.897 120.300 -0.027 0.000 2.097 179 Y HA -0.249 4.302 4.550 0.001 0.000 0.282 179 Y C 2.220 178.086 175.900 -0.057 0.000 1.152 179 Y CA 1.348 59.426 58.100 -0.037 0.000 1.136 179 Y CB -0.338 38.103 38.460 -0.032 0.000 0.975 179 Y HN -0.196 nan 8.280 nan 0.000 0.498 180 V N 1.027 120.982 119.914 0.069 0.000 2.427 180 V HA -0.282 3.838 4.120 0.001 0.000 0.248 180 V C 1.437 177.444 176.094 -0.145 0.000 1.051 180 V CA 2.041 64.297 62.300 -0.074 0.000 1.048 180 V CB -0.674 31.160 31.823 0.019 0.000 0.666 180 V HN 0.465 nan 8.190 nan 0.000 0.456 181 N N 0.428 119.084 118.700 -0.073 0.000 2.449 181 N HA -0.032 4.709 4.740 0.001 0.000 0.191 181 N C 1.329 176.801 175.510 -0.063 0.000 1.161 181 N CA 1.162 54.187 53.050 -0.042 0.000 0.863 181 N CB 0.147 38.634 38.487 0.001 0.000 0.980 181 N HN 0.741 nan 8.380 nan 0.000 0.458 182 T N -3.759 110.706 114.554 -0.148 0.000 3.111 182 T HA 0.289 4.640 4.350 0.001 0.000 0.284 182 T C 1.631 176.182 174.700 -0.249 0.000 0.983 182 T CA -0.268 61.743 62.100 -0.148 0.000 0.900 182 T CB -0.135 68.661 68.868 -0.121 0.000 1.132 182 T HN -0.047 nan 8.240 nan 0.000 0.531 183 L N -0.237 120.760 121.223 -0.376 0.000 2.079 183 L HA 0.116 4.457 4.340 0.001 0.000 0.210 183 L C 1.478 178.074 176.870 -0.457 0.000 1.081 183 L CA 1.360 55.903 54.840 -0.495 0.000 0.752 183 L CB -0.554 41.130 42.059 -0.626 0.000 0.896 183 L HN 0.253 nan 8.230 nan 0.000 0.433 184 F N -0.047 119.711 119.950 -0.320 0.000 2.725 184 F HA 0.005 4.532 4.527 0.000 0.000 0.303 184 F C 1.786 177.443 175.800 -0.238 0.000 1.167 184 F CA 0.446 58.236 58.000 -0.350 0.000 1.403 184 F CB -0.462 38.202 39.000 -0.561 0.000 1.077 184 F HN -0.085 nan 8.300 nan 0.000 0.537 185 K N -0.422 119.942 120.400 -0.060 0.000 2.444 185 K HA 0.013 4.334 4.320 0.001 0.000 0.193 185 K C 0.597 177.159 176.600 -0.063 0.000 1.024 185 K CA 0.048 56.306 56.287 -0.047 0.000 1.077 185 K CB 0.082 32.551 32.500 -0.052 0.000 0.833 185 K HN 0.092 nan 8.250 nan 0.000 0.517 186 N N 1.134 119.775 118.700 -0.098 0.000 2.370 186 N HA 0.049 4.789 4.740 0.001 0.000 0.303 186 N C 0.402 175.864 175.510 -0.079 0.000 1.103 186 N CA -0.098 52.897 53.050 -0.091 0.000 0.848 186 N CB 1.433 39.846 38.487 -0.124 0.000 1.235 186 N HN -0.012 nan 8.380 nan 0.000 0.496 187 K N 0.849 121.220 120.400 -0.048 0.000 2.296 187 K HA 0.093 4.414 4.320 0.001 0.000 0.200 187 K C -0.332 176.254 176.600 -0.025 0.000 1.048 187 K CA 0.681 56.954 56.287 -0.024 0.000 0.966 187 K CB 0.195 32.700 32.500 0.008 0.000 0.754 187 K HN 0.292 nan 8.250 nan 0.000 0.466 188 N N 1.546 120.217 118.700 -0.049 0.000 2.446 188 N HA 0.240 4.981 4.740 0.001 0.000 0.265 188 N C -1.580 173.866 175.510 -0.106 0.000 0.975 188 N CA -0.405 52.615 53.050 -0.051 0.000 0.928 188 N CB 2.224 40.689 38.487 -0.036 0.000 1.160 188 N HN -0.102 nan 8.380 nan 0.000 0.495 189 V N 0.990 120.827 119.914 -0.129 0.000 2.638 189 V HA 0.481 4.602 4.120 0.001 0.000 0.306 189 V C -0.202 175.808 176.094 -0.140 0.000 1.052 189 V CA -0.609 61.551 62.300 -0.232 0.000 0.885 189 V CB 2.057 33.587 31.823 -0.489 0.000 0.999 189 V HN 0.513 nan 8.190 nan 0.000 0.424 190 S N 4.857 120.491 115.700 -0.110 0.000 2.594 190 S HA 0.728 5.199 4.470 0.001 0.000 0.296 190 S C -0.690 173.906 174.600 -0.007 0.000 1.124 190 S CA -0.384 57.800 58.200 -0.028 0.000 1.011 190 S CB 1.237 64.437 63.200 -0.001 0.000 1.016 190 S HN 0.556 nan 8.310 nan 0.000 0.485 191 I N 4.670 125.286 120.570 0.076 0.000 2.406 191 I HA 0.426 4.597 4.170 0.001 0.000 0.290 191 I C -0.519 175.763 176.117 0.275 0.000 0.999 191 I CA -0.720 60.654 61.300 0.123 0.000 1.124 191 I CB 1.487 39.514 38.000 0.046 0.000 1.289 191 I HN 0.587 nan 8.210 nan 0.000 0.441 192 N N 6.415 125.247 118.700 0.221 0.000 2.284 192 N HA 0.569 5.309 4.740 0.001 0.000 0.300 192 N C -1.489 174.170 175.510 0.249 0.000 1.047 192 N CA -0.548 52.638 53.050 0.227 0.000 0.821 192 N CB 2.848 41.421 38.487 0.143 0.000 1.337 192 N HN 0.231 nan 8.380 nan 0.000 0.482 193 V N 1.210 121.298 119.914 0.291 0.000 2.577 193 V HA 0.341 4.461 4.120 0.001 0.000 0.303 193 V C -0.873 175.323 176.094 0.171 0.000 1.042 193 V CA -0.609 61.853 62.300 0.270 0.000 0.872 193 V CB 1.543 33.612 31.823 0.411 0.000 0.998 193 V HN 0.693 nan 8.190 nan 0.000 0.423 194 E N 4.710 124.942 120.200 0.054 0.000 2.210 194 E HA 0.706 5.056 4.350 0.001 0.000 0.266 194 E C -1.219 175.195 176.600 -0.310 0.000 0.883 194 E CA -0.341 55.961 56.400 -0.163 0.000 0.761 194 E CB 2.203 31.788 29.700 -0.191 0.000 1.156 194 E HN 0.529 nan 8.360 nan 0.000 0.412 195 L N 3.389 124.348 121.223 -0.440 0.000 2.333 195 L HA 0.534 4.874 4.340 0.001 0.000 0.280 195 L C -1.100 175.351 176.870 -0.699 0.000 1.004 195 L CA -1.026 53.535 54.840 -0.465 0.000 0.820 195 L CB 0.736 42.662 42.059 -0.222 0.000 1.247 195 L HN 0.529 nan 8.230 nan 0.000 0.416 196 Y N 2.410 122.546 120.300 -0.274 0.000 2.341 196 Y HA 0.559 5.110 4.550 0.001 0.000 0.338 196 Y C -0.432 175.331 175.900 -0.228 0.000 0.965 196 Y CA -0.578 57.454 58.100 -0.113 0.000 1.108 196 Y CB 1.561 40.003 38.460 -0.030 0.000 1.180 196 Y HN 0.277 nan 8.280 nan 0.000 0.458 197 F N 2.017 122.146 119.950 0.299 0.000 2.507 197 F HA 0.377 4.905 4.527 0.000 0.000 0.327 197 F C 0.275 176.234 175.800 0.265 0.000 1.068 197 F CA -1.088 57.077 58.000 0.275 0.000 0.965 197 F CB 1.273 40.459 39.000 0.310 0.000 1.192 197 F HN 0.516 nan 8.300 nan 0.000 0.476 198 D N 0.933 121.584 120.400 0.417 0.000 2.478 198 D HA 0.332 4.972 4.640 0.001 0.000 0.274 198 D C 0.970 177.464 176.300 0.323 0.000 1.234 198 D CA -0.364 53.805 54.000 0.282 0.000 1.069 198 D CB 0.200 41.128 40.800 0.213 0.000 1.113 198 D HN 0.516 nan 8.370 nan 0.000 0.571 199 A N -1.099 121.848 122.820 0.211 0.000 2.121 199 A HA -0.010 4.310 4.320 0.001 0.000 0.218 199 A C 1.614 179.364 177.584 0.277 0.000 1.154 199 A CA 1.700 53.870 52.037 0.221 0.000 0.679 199 A CB -1.027 18.041 19.000 0.115 0.000 0.795 199 A HN 0.682 nan 8.150 nan 0.000 0.458 200 T N -4.608 110.085 114.554 0.231 0.000 3.214 200 T HA 0.453 4.804 4.350 0.001 0.000 0.264 200 T C 1.082 175.758 174.700 -0.041 0.000 1.012 200 T CA 0.723 62.914 62.100 0.152 0.000 0.901 200 T CB -0.033 68.955 68.868 0.200 0.000 1.070 200 T HN 1.548 nan 8.240 nan 0.000 0.561 201 G N 1.777 110.620 108.800 0.071 0.000 2.143 201 G HA2 -0.219 3.742 3.960 0.001 0.000 0.248 201 G HA3 -0.219 3.742 3.960 0.001 0.000 0.248 201 G C -0.166 174.711 174.900 -0.038 0.000 0.991 201 G CA -0.148 44.916 45.100 -0.060 0.000 0.689 201 G HN 0.720 nan 8.290 nan 0.000 0.522 202 H N -0.215 119.046 119.070 0.318 0.000 2.458 202 H HA 0.376 4.932 4.556 0.001 0.000 0.330 202 H C 1.058 176.565 175.328 0.299 0.000 1.111 202 H CA -0.787 55.420 56.048 0.264 0.000 1.245 202 H CB 1.157 30.959 29.762 0.067 0.000 1.456 202 H HN 0.046 nan 8.280 nan 0.000 0.488 203 I N 3.312 124.061 120.570 0.298 0.000 2.815 203 I HA -0.163 4.008 4.170 0.001 0.000 0.291 203 I C 0.741 176.890 176.117 0.054 0.000 1.209 203 I CA 0.273 61.567 61.300 -0.010 0.000 1.431 203 I CB 0.141 38.120 38.000 -0.035 0.000 1.351 203 I HN 0.353 nan 8.210 nan 0.000 0.585 204 L N 9.109 130.342 121.223 0.017 0.000 2.288 204 L HA 0.201 4.541 4.340 0.001 0.000 0.283 204 L C -1.253 175.635 176.870 0.031 0.000 1.072 204 L CA -1.272 53.596 54.840 0.047 0.000 0.862 204 L CB 0.576 42.676 42.059 0.068 0.000 1.245 204 L HN 0.418 nan 8.230 nan 0.000 0.432 205 P HA -0.122 nan 4.420 nan 0.000 0.221 205 P C 0.494 177.799 177.300 0.008 0.000 1.150 205 P CA 0.920 64.027 63.100 0.013 0.000 0.800 205 P CB 0.420 32.126 31.700 0.010 0.000 0.787 206 D N 0.159 120.559 120.400 -0.000 0.000 2.144 206 D HA -0.094 4.546 4.640 0.001 0.000 0.200 206 D C 2.037 178.326 176.300 -0.017 0.000 0.978 206 D CA 1.741 55.731 54.000 -0.017 0.000 0.833 206 D CB -0.389 40.395 40.800 -0.027 0.000 0.961 206 D HN 0.313 nan 8.370 nan 0.000 0.470 207 S N -0.912 114.790 115.700 0.002 0.000 2.503 207 S HA 0.136 4.606 4.470 0.001 0.000 0.215 207 S C 1.127 175.852 174.600 0.210 0.000 1.003 207 S CA -0.406 57.801 58.200 0.012 0.000 0.910 207 S CB 0.357 63.451 63.200 -0.178 0.000 0.790 207 S HN -0.110 nan 8.310 nan 0.000 0.514 208 S N 2.029 117.853 115.700 0.206 0.000 2.617 208 S HA 0.380 4.851 4.470 0.001 0.000 0.269 208 S C 0.985 175.629 174.600 0.074 0.000 1.292 208 S CA -0.562 57.739 58.200 0.170 0.000 1.010 208 S CB 1.355 64.573 63.200 0.029 0.000 0.944 208 S HN 0.371 nan 8.310 nan 0.000 0.536 209 S N 0.443 116.174 115.700 0.052 0.000 2.406 209 S HA 0.010 4.481 4.470 0.001 0.000 0.228 209 S C 0.556 175.174 174.600 0.029 0.000 1.020 209 S CA 0.271 58.497 58.200 0.044 0.000 0.965 209 S CB -0.215 63.030 63.200 0.075 0.000 0.798 209 S HN 0.501 nan 8.310 nan 0.000 0.488 210 L N 2.579 123.818 121.223 0.025 0.000 2.319 210 L HA 0.282 4.623 4.340 0.001 0.000 0.280 210 L C 0.589 177.465 176.870 0.011 0.000 1.099 210 L CA 0.277 55.131 54.840 0.023 0.000 0.828 210 L CB 0.517 42.594 42.059 0.030 0.000 1.150 210 L HN -0.228 nan 8.230 nan 0.000 0.442 211 K N 2.769 123.176 120.400 0.012 0.000 2.358 211 K HA 0.284 4.604 4.320 0.001 0.000 0.197 211 K C -0.249 176.360 176.600 0.014 0.000 1.025 211 K CA 0.145 56.436 56.287 0.007 0.000 1.104 211 K CB 0.337 32.835 32.500 -0.002 0.000 0.855 211 K HN 0.618 nan 8.250 nan 0.000 0.531 212 T N 1.082 115.651 114.554 0.025 0.000 2.861 212 T HA 0.159 4.510 4.350 0.001 0.000 0.287 212 T C -0.766 173.975 174.700 0.069 0.000 1.003 212 T CA -0.769 61.354 62.100 0.039 0.000 0.977 212 T CB 2.516 71.402 68.868 0.030 0.000 0.996 212 T HN -0.062 nan 8.240 nan 0.000 0.448 213 D N 1.597 122.053 120.400 0.094 0.000 2.368 213 D HA 0.228 4.868 4.640 0.001 0.000 0.240 213 D C 0.213 176.629 176.300 0.194 0.000 1.169 213 D CA -0.268 53.828 54.000 0.160 0.000 0.906 213 D CB 0.603 41.519 40.800 0.194 0.000 1.187 213 D HN 0.334 nan 8.370 nan 0.000 0.435 214 L N 1.850 123.231 121.223 0.263 0.000 2.472 214 L HA 0.232 4.572 4.340 0.001 0.000 0.260 214 L C 0.829 177.903 176.870 0.341 0.000 1.209 214 L CA -0.083 54.919 54.840 0.269 0.000 0.817 214 L CB 0.341 42.566 42.059 0.275 0.000 1.106 214 L HN 0.324 nan 8.230 nan 0.000 0.479 215 E N 1.238 121.610 120.200 0.286 0.000 2.367 215 E HA 0.469 4.820 4.350 0.001 0.000 0.273 215 E C -0.961 175.652 176.600 0.023 0.000 0.903 215 E CA -0.798 55.745 56.400 0.238 0.000 0.764 215 E CB 2.356 32.181 29.700 0.209 0.000 1.252 215 E HN 0.359 nan 8.360 nan 0.000 0.446 216 L N 2.057 123.063 121.223 -0.363 0.000 2.416 216 L HA 0.173 4.513 4.340 0.001 0.000 0.272 216 L C 1.935 178.654 176.870 -0.253 0.000 1.161 216 L CA 0.091 54.681 54.840 -0.418 0.000 0.845 216 L CB 0.545 42.264 42.059 -0.567 0.000 1.119 216 L HN 0.537 nan 8.230 nan 0.000 0.464 217 K N 2.714 122.839 120.400 -0.458 0.000 2.057 217 K HA -0.131 4.189 4.320 0.001 0.000 0.207 217 K C -0.228 175.948 176.600 -0.707 0.000 1.049 217 K CA 1.297 57.179 56.287 -0.673 0.000 0.931 217 K CB 0.099 31.844 32.500 -1.258 0.000 0.714 217 K HN 0.427 nan 8.250 nan 0.000 0.440 218 Y N 1.150 121.346 120.300 -0.172 0.000 2.504 218 Y HA 0.404 4.954 4.550 0.000 0.000 0.339 218 Y C -0.864 174.985 175.900 -0.086 0.000 0.974 218 Y CA -0.545 57.495 58.100 -0.101 0.000 1.232 218 Y CB 1.195 39.597 38.460 -0.097 0.000 1.108 218 Y HN -0.070 nan 8.280 nan 0.000 0.509 219 K N 1.896 122.303 120.400 0.013 0.000 3.136 219 K HA -0.023 4.297 4.320 0.001 0.000 0.392 219 K C -0.437 176.175 176.600 0.021 0.000 1.300 219 K CA -0.284 56.014 56.287 0.017 0.000 1.021 219 K CB 0.476 32.962 32.500 -0.024 0.000 1.235 219 K HN 0.681 nan 8.250 nan 0.000 0.439 220 Q N -0.015 119.813 119.800 0.047 0.000 2.424 220 Q HA -0.006 4.334 4.340 0.001 0.000 0.204 220 Q C 0.466 176.519 176.000 0.088 0.000 0.933 220 Q CA 0.670 56.508 55.803 0.057 0.000 0.929 220 Q CB 0.464 29.232 28.738 0.049 0.000 1.037 220 Q HN 0.654 nan 8.270 nan 0.000 0.511 221 T N -2.140 112.477 114.554 0.105 0.000 2.870 221 T HA 0.357 4.708 4.350 0.001 0.000 0.300 221 T C 0.722 175.597 174.700 0.293 0.000 0.989 221 T CA 0.012 62.209 62.100 0.162 0.000 1.139 221 T CB 1.578 70.543 68.868 0.162 0.000 0.920 221 T HN 0.147 nan 8.240 nan 0.000 0.537 222 A N 2.850 125.836 122.820 0.278 0.000 2.390 222 A HA 0.196 4.517 4.320 0.001 0.000 0.232 222 A C 1.725 179.415 177.584 0.177 0.000 1.233 222 A CA 0.319 52.555 52.037 0.330 0.000 0.907 222 A CB -0.158 18.933 19.000 0.152 0.000 0.967 222 A HN 0.934 nan 8.150 nan 0.000 0.512 223 D N 0.283 120.798 120.400 0.192 0.000 2.392 223 D HA -0.037 4.603 4.640 0.001 0.000 0.228 223 D C 0.449 176.842 176.300 0.155 0.000 1.003 223 D CA -0.099 53.968 54.000 0.111 0.000 0.917 223 D CB -0.834 40.037 40.800 0.118 0.000 0.890 223 D HN 0.498 nan 8.370 nan 0.000 0.532 224 F N -0.213 119.826 119.950 0.147 0.000 2.370 224 F HA 0.550 5.077 4.527 0.000 0.000 0.324 224 F C 0.299 176.270 175.800 0.286 0.000 1.116 224 F CA -1.516 56.597 58.000 0.190 0.000 1.123 224 F CB 1.006 40.115 39.000 0.180 0.000 1.238 224 F HN -0.187 nan 8.300 nan 0.000 0.536 225 S N 1.296 117.198 115.700 0.337 0.000 2.442 225 S HA 0.655 5.125 4.470 0.001 0.000 0.297 225 S C 0.203 174.976 174.600 0.288 0.000 1.131 225 S CA -0.195 58.136 58.200 0.217 0.000 1.092 225 S CB 0.726 64.024 63.200 0.164 0.000 0.998 225 S HN 1.071 nan 8.310 nan 0.000 0.478 226 A N 5.209 128.094 122.820 0.109 0.000 2.535 226 A HA 0.301 4.621 4.320 0.001 0.000 0.273 226 A C 1.738 179.411 177.584 0.148 0.000 1.267 226 A CA -0.303 51.901 52.037 0.278 0.000 0.940 226 A CB -0.215 18.880 19.000 0.160 0.000 1.101 226 A HN 0.924 nan 8.150 nan 0.000 0.521 227 R N 0.236 120.768 120.500 0.053 0.000 2.117 227 R HA -0.185 4.156 4.340 0.001 0.000 0.243 227 R C 1.955 178.202 176.300 -0.088 0.000 1.143 227 R CA 1.879 57.959 56.100 -0.034 0.000 0.968 227 R CB -0.449 29.882 30.300 0.051 0.000 0.863 227 R HN 0.472 nan 8.270 nan 0.000 0.444 228 G N -0.953 107.812 108.800 -0.058 0.000 2.535 228 G HA2 -0.199 3.761 3.960 0.001 0.000 0.218 228 G HA3 -0.199 3.761 3.960 0.001 0.000 0.218 228 G C 0.861 175.578 174.900 -0.306 0.000 1.122 228 G CA 0.253 45.235 45.100 -0.197 0.000 0.769 228 G HN 0.317 nan 8.290 nan 0.000 0.549 229 F N 0.010 119.892 119.950 -0.114 0.000 2.749 229 F HA 0.403 4.930 4.527 0.000 0.000 0.300 229 F C 1.446 177.184 175.800 -0.103 0.000 1.103 229 F CA -0.197 57.745 58.000 -0.097 0.000 1.342 229 F CB 0.168 39.121 39.000 -0.078 0.000 1.098 229 F HN -0.055 nan 8.300 nan 0.000 0.586 230 M N 2.064 121.579 119.600 -0.141 0.000 2.241 230 M HA 0.207 4.687 4.480 0.001 0.000 0.335 230 M C -2.291 173.941 176.300 -0.113 0.000 1.122 230 M CA -2.309 52.743 55.300 -0.413 0.000 1.164 230 M CB -0.158 31.673 32.600 -1.281 0.000 1.459 230 M HN -0.252 nan 8.290 nan 0.000 0.461 231 P HA 0.019 nan 4.420 nan 0.000 0.267 231 P C -0.203 177.214 177.300 0.195 0.000 1.205 231 P CA -0.043 63.047 63.100 -0.016 0.000 0.765 231 P CB 0.316 31.779 31.700 -0.396 0.000 0.828 232 S N 2.489 118.366 115.700 0.295 0.000 2.546 232 S HA 0.036 4.506 4.470 0.001 0.000 0.290 232 S C 1.455 176.149 174.600 0.157 0.000 1.290 232 S CA 0.212 58.517 58.200 0.176 0.000 1.069 232 S CB -0.391 62.832 63.200 0.038 0.000 0.846 232 S HN 0.582 nan 8.310 nan 0.000 0.495 233 T N 1.965 116.617 114.554 0.163 0.000 3.129 233 T HA 0.062 4.412 4.350 0.001 0.000 0.251 233 T C 1.453 176.161 174.700 0.012 0.000 1.117 233 T CA 0.651 62.802 62.100 0.084 0.000 1.034 233 T CB -0.215 68.740 68.868 0.145 0.000 0.968 233 T HN 0.577 nan 8.240 nan 0.000 0.526 234 T N 1.658 116.198 114.554 -0.022 0.000 2.901 234 T HA 0.312 4.662 4.350 0.001 0.000 0.252 234 T C 2.444 177.049 174.700 -0.158 0.000 1.035 234 T CA 0.811 62.873 62.100 -0.063 0.000 1.142 234 T CB -0.483 68.356 68.868 -0.048 0.000 0.869 234 T HN 0.536 nan 8.240 nan 0.000 0.442 235 A N 0.622 123.256 122.820 -0.309 0.000 1.929 235 A HA 0.095 4.415 4.320 0.001 0.000 0.216 235 A C 0.261 177.451 177.584 -0.657 0.000 1.176 235 A CA 0.857 52.533 52.037 -0.601 0.000 0.628 235 A CB -0.362 18.004 19.000 -1.057 0.000 0.816 235 A HN 0.582 nan 8.150 nan 0.000 0.444 236 Y N -0.157 120.096 120.300 -0.078 0.000 2.748 236 Y HA 0.395 4.945 4.550 0.000 0.000 0.359 236 Y C -2.825 172.933 175.900 -0.236 0.000 1.030 236 Y CA -3.801 54.201 58.100 -0.164 0.000 1.169 236 Y CB 0.177 38.510 38.460 -0.211 0.000 1.127 236 Y HN 0.112 nan 8.280 nan 0.000 0.644 237 P HA 0.103 nan 4.420 nan 0.000 0.274 237 P C -0.393 176.762 177.300 -0.242 0.000 1.246 237 P CA -0.275 62.754 63.100 -0.118 0.000 0.795 237 P CB 0.851 32.526 31.700 -0.042 0.000 1.006 238 F N 0.279 120.202 119.950 -0.045 0.000 2.429 238 F HA 0.309 4.837 4.527 0.001 0.000 0.348 238 F C 0.933 176.665 175.800 -0.114 0.000 1.109 238 F CA 0.360 58.315 58.000 -0.074 0.000 1.232 238 F CB 0.465 39.427 39.000 -0.064 0.000 1.157 238 F HN 0.063 nan 8.300 nan 0.000 0.564 239 V N 1.755 121.679 119.914 0.017 0.000 3.078 239 V HA 0.661 4.781 4.120 0.001 0.000 0.311 239 V C -1.099 174.940 176.094 -0.092 0.000 1.138 239 V CA -1.251 60.950 62.300 -0.164 0.000 1.007 239 V CB 2.036 33.501 31.823 -0.596 0.000 1.045 239 V HN 0.564 nan 8.190 nan 0.000 0.432 240 L N 2.752 123.924 121.223 -0.084 0.000 2.296 240 L HA 0.584 4.924 4.340 0.001 0.000 0.286 240 L C -2.305 174.574 176.870 0.015 0.000 1.023 240 L CA -1.662 53.168 54.840 -0.016 0.000 0.812 240 L CB 1.764 43.828 42.059 0.008 0.000 1.223 240 L HN 0.497 nan 8.230 nan 0.000 0.421 241 P HA 0.040 nan 4.420 nan 0.000 0.266 241 P C -0.590 176.786 177.300 0.126 0.000 1.195 241 P CA 0.034 63.216 63.100 0.137 0.000 0.768 241 P CB 0.409 32.170 31.700 0.101 0.000 0.838 242 N N 1.990 120.788 118.700 0.164 0.000 2.884 242 N HA 0.248 4.988 4.740 0.001 0.000 0.211 242 N C -1.213 174.346 175.510 0.081 0.000 1.442 242 N CA -0.034 53.077 53.050 0.102 0.000 0.757 242 N CB 0.224 38.770 38.487 0.098 0.000 1.461 242 N HN 0.525 nan 8.380 nan 0.000 0.557 243 A N 0.853 123.710 122.820 0.062 0.000 1.411 243 A HA 0.305 4.625 4.320 0.001 0.000 0.183 243 A C 0.723 178.312 177.584 0.009 0.000 1.192 243 A CA 1.311 53.369 52.037 0.034 0.000 0.677 243 A CB -1.465 17.548 19.000 0.022 0.000 1.075 243 A HN 1.629 nan 8.150 nan 0.000 0.161 244 G N 1.392 110.182 108.800 -0.016 0.000 2.542 244 G HA2 0.600 4.560 3.960 0.001 0.000 0.391 244 G HA3 0.600 4.560 3.960 0.001 0.000 0.391 244 G C -0.266 174.531 174.900 -0.172 0.000 1.551 244 G CA 0.189 45.230 45.100 -0.099 0.000 0.946 244 G HN 2.732 nan 8.290 nan 0.000 0.662 245 T N -0.364 114.110 114.554 -0.133 0.000 2.918 245 T HA 0.565 4.915 4.350 0.001 0.000 0.302 245 T C 0.052 174.635 174.700 -0.195 0.000 1.045 245 T CA -0.053 62.005 62.100 -0.071 0.000 1.114 245 T CB 1.024 69.889 68.868 -0.005 0.000 0.965 245 T HN 0.686 nan 8.240 nan 0.000 0.540 246 H N 2.288 121.418 119.070 0.101 0.000 2.541 246 H HA 0.386 4.943 4.556 0.001 0.000 0.246 246 H C 0.067 175.490 175.328 0.159 0.000 1.341 246 H CA -0.804 55.301 56.048 0.096 0.000 1.469 246 H CB 0.287 30.086 29.762 0.062 0.000 1.472 246 H HN 0.537 nan 8.280 nan 0.000 0.503 247 N N 1.433 120.294 118.700 0.269 0.000 2.251 247 N HA -0.012 4.728 4.740 0.001 0.000 0.217 247 N C 0.620 176.315 175.510 0.309 0.000 1.124 247 N CA 0.127 53.413 53.050 0.392 0.000 0.843 247 N CB 0.685 39.362 38.487 0.317 0.000 1.024 247 N HN 0.580 nan 8.380 nan 0.000 0.501 248 E N 0.225 120.536 120.200 0.184 0.000 2.418 248 E HA 0.073 4.424 4.350 0.001 0.000 0.197 248 E C 0.763 177.432 176.600 0.114 0.000 1.026 248 E CA 0.552 57.039 56.400 0.145 0.000 0.862 248 E CB -0.003 29.761 29.700 0.107 0.000 0.799 248 E HN 0.311 nan 8.360 nan 0.000 0.518 249 N N -0.061 118.580 118.700 -0.097 0.000 2.322 249 N HA 0.008 4.749 4.740 0.001 0.000 0.194 249 N C -0.740 174.396 175.510 -0.623 0.000 1.126 249 N CA 0.216 53.068 53.050 -0.329 0.000 0.845 249 N CB 0.419 38.588 38.487 -0.530 0.000 0.976 249 N HN 0.158 nan 8.380 nan 0.000 0.475 250 Y N 0.383 120.546 120.300 -0.228 0.000 2.409 250 Y HA 0.506 5.056 4.550 0.001 0.000 0.339 250 Y C 0.231 175.795 175.900 -0.559 0.000 1.033 250 Y CA -0.645 57.149 58.100 -0.510 0.000 1.094 250 Y CB 1.547 39.583 38.460 -0.708 0.000 1.210 250 Y HN -0.214 nan 8.280 nan 0.000 0.456 251 I N 3.549 123.832 120.570 -0.479 0.000 2.404 251 I HA 0.382 4.553 4.170 0.001 0.000 0.293 251 I C -1.204 174.628 176.117 -0.475 0.000 0.992 251 I CA -0.558 60.556 61.300 -0.310 0.000 1.149 251 I CB 1.086 39.035 38.000 -0.086 0.000 1.315 251 I HN 0.368 nan 8.210 nan 0.000 0.446 252 F N 3.339 123.345 119.950 0.093 0.000 2.522 252 F HA 0.862 5.389 4.527 0.001 0.000 0.324 252 F C 0.717 176.594 175.800 0.129 0.000 1.077 252 F CA -0.473 57.552 58.000 0.041 0.000 0.944 252 F CB 2.064 41.067 39.000 0.004 0.000 1.175 252 F HN 0.492 nan 8.300 nan 0.000 0.468 253 G N 0.783 109.745 108.800 0.271 0.000 2.570 253 G HA2 0.555 4.515 3.960 0.001 0.000 0.310 253 G HA3 0.555 4.515 3.960 0.001 0.000 0.310 253 G C -2.022 172.963 174.900 0.141 0.000 1.266 253 G CA -0.735 44.570 45.100 0.342 0.000 0.825 253 G HN 0.452 nan 8.290 nan 0.000 0.483 254 Q N -1.219 118.721 119.800 0.234 0.000 2.421 254 Q HA 0.594 4.934 4.340 0.001 0.000 0.280 254 Q C -0.799 175.243 176.000 0.071 0.000 1.085 254 Q CA -0.843 54.966 55.803 0.010 0.000 0.807 254 Q CB 2.840 31.536 28.738 -0.071 0.000 1.405 254 Q HN 1.053 nan 8.270 nan 0.000 0.419 255 C N -1.242 117.991 119.300 -0.113 0.000 3.321 255 C HA 0.827 5.287 4.460 0.001 0.000 0.363 255 C C -1.445 173.333 174.990 -0.354 0.000 1.705 255 C CA -0.659 58.353 59.018 -0.010 0.000 1.298 255 C CB 0.686 28.624 27.740 0.329 0.000 2.086 255 C HN 0.857 nan 8.230 nan 0.000 0.438 256 Y N -1.249 119.180 120.300 0.214 0.000 2.609 256 Y HA 0.644 5.194 4.550 0.000 0.000 0.342 256 Y C -0.882 175.131 175.900 0.187 0.000 1.058 256 Y CA -0.673 57.537 58.100 0.183 0.000 1.055 256 Y CB 1.606 40.134 38.460 0.113 0.000 1.292 256 Y HN 0.841 nan 8.280 nan 0.000 0.476 257 Y N 2.028 122.434 120.300 0.177 0.000 2.338 257 Y HA 0.442 4.992 4.550 0.000 0.000 0.333 257 Y C -0.841 175.080 175.900 0.036 0.000 0.968 257 Y CA -1.545 56.536 58.100 -0.031 0.000 1.123 257 Y CB 1.317 39.523 38.460 -0.423 0.000 1.165 257 Y HN 0.533 nan 8.280 nan 0.000 0.452 258 K N 5.618 125.656 120.400 -0.603 0.000 2.267 258 K HA 0.702 5.023 4.320 0.001 0.000 0.282 258 K C -0.342 175.745 176.600 -0.854 0.000 1.078 258 K CA -0.324 55.665 56.287 -0.497 0.000 0.903 258 K CB 0.484 32.817 32.500 -0.279 0.000 1.111 258 K HN 0.855 nan 8.250 nan 0.000 0.475 259 A N 2.905 125.451 122.820 -0.456 0.000 2.327 259 A HA 0.102 4.423 4.320 0.001 0.000 0.255 259 A C 1.165 178.664 177.584 -0.141 0.000 1.099 259 A CA -0.088 51.797 52.037 -0.253 0.000 0.801 259 A CB 0.435 19.523 19.000 0.146 0.000 1.062 259 A HN 0.897 nan 8.150 nan 0.000 0.496 260 S N 0.187 115.863 115.700 -0.040 0.000 2.383 260 S HA -0.160 4.310 4.470 0.001 0.000 0.229 260 S C 1.394 175.987 174.600 -0.012 0.000 1.030 260 S CA 1.720 59.909 58.200 -0.019 0.000 1.002 260 S CB -0.361 62.851 63.200 0.019 0.000 0.829 260 S HN 0.907 nan 8.310 nan 0.000 0.467 261 D N -0.296 120.110 120.400 0.011 0.000 2.340 261 D HA 0.179 4.819 4.640 0.001 0.000 0.220 261 D C 1.222 177.520 176.300 -0.004 0.000 1.039 261 D CA 0.864 54.872 54.000 0.013 0.000 0.866 261 D CB -0.393 40.429 40.800 0.037 0.000 0.913 261 D HN 0.423 nan 8.370 nan 0.000 0.523 262 G N -0.345 108.440 108.800 -0.025 0.000 2.213 262 G HA2 -0.169 3.792 3.960 0.001 0.000 0.236 262 G HA3 -0.169 3.792 3.960 0.001 0.000 0.236 262 G C 0.541 175.408 174.900 -0.054 0.000 0.991 262 G CA 0.160 45.232 45.100 -0.048 0.000 0.629 262 G HN 0.820 nan 8.290 nan 0.000 0.517 263 A N -0.026 122.781 122.820 -0.021 0.000 2.462 263 A HA 0.677 4.997 4.320 0.001 0.000 0.243 263 A C 0.035 177.562 177.584 -0.096 0.000 1.076 263 A CA 0.443 52.431 52.037 -0.081 0.000 0.773 263 A CB 0.824 19.783 19.000 -0.068 0.000 1.010 263 A HN 1.387 nan 8.150 nan 0.000 0.493 264 L N 2.341 123.445 121.223 -0.198 0.000 2.296 264 L HA 0.690 5.030 4.340 0.001 0.000 0.286 264 L C -1.325 175.463 176.870 -0.137 0.000 1.023 264 L CA -0.040 54.751 54.840 -0.082 0.000 0.812 264 L CB 0.679 42.690 42.059 -0.080 0.000 1.223 264 L HN 0.555 nan 8.230 nan 0.000 0.421 265 F N 6.343 126.370 119.950 0.128 0.000 2.458 265 F HA 0.583 5.111 4.527 0.001 0.000 0.336 265 F C -1.922 174.002 175.800 0.205 0.000 1.114 265 F CA -1.945 56.149 58.000 0.156 0.000 0.987 265 F CB 1.460 40.538 39.000 0.131 0.000 1.130 265 F HN 0.401 nan 8.300 nan 0.000 0.458 266 P HA 0.239 nan 4.420 nan 0.000 0.280 266 P C -1.085 176.249 177.300 0.056 0.000 1.244 266 P CA -0.100 63.001 63.100 0.002 0.000 0.784 266 P CB 1.217 32.919 31.700 0.004 0.000 0.913 267 L N 3.113 124.314 121.223 -0.037 0.000 2.305 267 L HA 0.351 4.691 4.340 0.001 0.000 0.284 267 L C 0.692 177.563 176.870 0.001 0.000 1.013 267 L CA -0.878 54.017 54.840 0.092 0.000 0.819 267 L CB 1.414 43.617 42.059 0.240 0.000 1.227 267 L HN 0.203 nan 8.230 nan 0.000 0.417 268 E N 3.388 123.593 120.200 0.009 0.000 2.290 268 E HA 0.292 4.642 4.350 0.001 0.000 0.277 268 E C -0.566 175.964 176.600 -0.118 0.000 1.035 268 E CA -0.268 56.105 56.400 -0.045 0.000 0.873 268 E CB 2.155 31.841 29.700 -0.024 0.000 1.029 268 E HN 0.175 nan 8.360 nan 0.000 0.419 269 V N 3.091 122.859 119.914 -0.244 0.000 2.459 269 V HA 0.357 4.477 4.120 0.001 0.000 0.295 269 V C 0.134 176.036 176.094 -0.321 0.000 1.029 269 V CA -0.592 61.398 62.300 -0.518 0.000 0.874 269 V CB 2.032 33.168 31.823 -1.145 0.000 0.985 269 V HN 0.597 nan 8.190 nan 0.000 0.438 270 T N 4.025 118.383 114.554 -0.325 0.000 2.812 270 T HA 0.587 4.938 4.350 0.001 0.000 0.282 270 T C -0.536 173.920 174.700 -0.407 0.000 0.990 270 T CA -0.357 61.606 62.100 -0.227 0.000 0.960 270 T CB 1.606 70.451 68.868 -0.039 0.000 0.948 270 T HN 0.352 nan 8.240 nan 0.000 0.438 271 V N 4.596 124.228 119.914 -0.470 0.000 2.459 271 V HA 0.551 4.671 4.120 0.001 0.000 0.295 271 V C -0.148 175.641 176.094 -0.508 0.000 1.029 271 V CA -0.838 61.089 62.300 -0.621 0.000 0.874 271 V CB 1.716 33.122 31.823 -0.696 0.000 0.985 271 V HN 0.861 nan 8.190 nan 0.000 0.438 272 M N 5.896 125.190 119.600 -0.510 0.000 2.294 272 M HA 0.618 5.098 4.480 0.001 0.000 0.335 272 M C -1.764 174.203 176.300 -0.555 0.000 1.079 272 M CA -0.535 54.457 55.300 -0.514 0.000 0.982 272 M CB 1.397 33.794 32.600 -0.339 0.000 1.651 272 M HN 0.525 nan 8.290 nan 0.000 0.437 273 L N 5.625 126.479 121.223 -0.616 0.000 2.322 273 L HA 0.495 4.836 4.340 0.001 0.000 0.281 273 L C 0.308 176.893 176.870 -0.475 0.000 1.014 273 L CA -0.834 53.664 54.840 -0.569 0.000 0.815 273 L CB 1.424 42.984 42.059 -0.832 0.000 1.247 273 L HN 0.936 nan 8.230 nan 0.000 0.421 274 N N 2.492 120.939 118.700 -0.421 0.000 1.241 274 N HA -0.391 4.349 4.740 0.001 0.000 0.135 274 N C 1.051 176.201 175.510 -0.600 0.000 0.723 274 N CA 1.699 54.290 53.050 -0.766 0.000 0.950 274 N CB -0.560 37.251 38.487 -1.127 0.000 1.215 274 N HN 0.853 nan 8.380 nan 0.000 0.520 275 K N -0.242 119.764 120.400 -0.657 0.000 10.669 275 K HA -0.300 4.020 4.320 0.001 0.000 0.523 275 K C -0.699 175.943 176.600 0.071 0.000 0.380 275 K CA 2.102 58.240 56.287 -0.248 0.000 1.946 275 K CB -0.822 31.526 32.500 -0.253 0.000 0.755 275 K HN 0.590 nan 8.250 nan 0.000 1.190 276 R N 1.318 121.907 120.500 0.147 0.000 2.255 276 R HA 0.365 4.705 4.340 0.001 0.000 0.326 276 R C -0.846 175.658 176.300 0.340 0.000 0.986 276 R CA -0.635 55.598 56.100 0.222 0.000 0.847 276 R CB 1.252 31.634 30.300 0.135 0.000 1.111 276 R HN 0.197 nan 8.270 nan 0.000 0.452 277 L N 6.287 127.631 121.223 0.201 0.000 2.260 277 L HA 0.324 4.665 4.340 0.001 0.000 0.289 277 L C -1.451 175.391 176.870 -0.046 0.000 1.057 277 L CA -1.437 53.375 54.840 -0.047 0.000 0.811 277 L CB 1.149 42.994 42.059 -0.357 0.000 1.184 277 L HN 0.543 nan 8.230 nan 0.000 0.429 278 P HA 0.169 nan 4.420 nan 0.000 0.234 278 P C -1.013 176.206 177.300 -0.134 0.000 1.175 278 P CA 0.396 63.437 63.100 -0.099 0.000 0.801 278 P CB 0.474 32.062 31.700 -0.186 0.000 0.891 279 D N -2.710 117.596 120.400 -0.156 0.000 2.713 279 D HA 0.156 4.796 4.640 0.001 0.000 0.306 279 D C -0.004 176.211 176.300 -0.141 0.000 1.299 279 D CA -0.628 53.289 54.000 -0.139 0.000 0.823 279 D CB -0.080 40.633 40.800 -0.146 0.000 1.353 279 D HN -0.392 nan 8.370 nan 0.000 0.447 280 S N -1.312 114.320 115.700 -0.113 0.000 2.558 280 S HA 0.077 4.547 4.470 0.001 0.000 0.217 280 S C 1.329 175.873 174.600 -0.093 0.000 0.975 280 S CA 0.057 58.192 58.200 -0.108 0.000 0.912 280 S CB -0.229 62.923 63.200 -0.080 0.000 0.776 280 S HN 0.332 nan 8.310 nan 0.000 0.526 281 R N 0.847 121.297 120.500 -0.082 0.000 2.246 281 R HA 0.121 4.461 4.340 0.001 0.000 0.199 281 R C 0.109 176.391 176.300 -0.030 0.000 0.984 281 R CA 0.484 56.555 56.100 -0.048 0.000 1.015 281 R CB 0.060 30.335 30.300 -0.041 0.000 0.930 281 R HN 0.121 nan 8.270 nan 0.000 0.475 282 T N -0.262 114.252 114.554 -0.065 0.000 2.845 282 T HA 0.183 4.533 4.350 0.001 0.000 0.288 282 T C 0.719 175.353 174.700 -0.110 0.000 0.980 282 T CA -0.233 61.858 62.100 -0.015 0.000 1.071 282 T CB 1.894 70.756 68.868 -0.010 0.000 0.941 282 T HN -0.057 nan 8.240 nan 0.000 0.487 283 S N 1.451 117.124 115.700 -0.045 0.000 2.524 283 S HA 0.275 4.745 4.470 0.001 0.000 0.222 283 S C -0.643 173.703 174.600 -0.423 0.000 1.040 283 S CA 0.058 58.078 58.200 -0.301 0.000 0.915 283 S CB 0.281 63.285 63.200 -0.327 0.000 0.831 283 S HN 0.677 nan 8.310 nan 0.000 0.492 284 Y N 0.011 120.565 120.300 0.422 0.000 2.544 284 Y HA 0.622 5.172 4.550 0.000 0.000 0.342 284 Y C -0.700 175.493 175.900 0.489 0.000 1.062 284 Y CA -1.103 57.269 58.100 0.454 0.000 1.023 284 Y CB 1.422 40.023 38.460 0.235 0.000 1.308 284 Y HN -0.262 nan 8.280 nan 0.000 0.457 285 V N 3.978 124.163 119.914 0.451 0.000 2.709 285 V HA 0.540 4.660 4.120 0.001 0.000 0.308 285 V C -0.763 175.339 176.094 0.013 0.000 1.062 285 V CA -0.858 61.582 62.300 0.233 0.000 0.901 285 V CB 2.051 33.995 31.823 0.202 0.000 1.003 285 V HN 0.824 nan 8.190 nan 0.000 0.425 286 M N 5.140 124.712 119.600 -0.046 0.000 2.151 286 M HA 0.585 5.065 4.480 0.001 0.000 0.290 286 M C -0.643 175.409 176.300 -0.413 0.000 0.965 286 M CA -0.165 54.983 55.300 -0.253 0.000 0.930 286 M CB 1.819 34.391 32.600 -0.046 0.000 1.560 286 M HN 0.873 nan 8.290 nan 0.000 0.438 287 T N 1.175 115.390 114.554 -0.564 0.000 2.887 287 T HA 0.745 5.095 4.350 0.001 0.000 0.288 287 T C -0.952 173.294 174.700 -0.757 0.000 1.021 287 T CA -0.495 61.320 62.100 -0.475 0.000 1.000 287 T CB 1.251 69.962 68.868 -0.262 0.000 1.034 287 T HN 0.427 nan 8.240 nan 0.000 0.467 288 F N 1.470 121.268 119.950 -0.253 0.000 2.508 288 F HA 0.765 5.293 4.527 0.000 0.000 0.325 288 F C -0.482 175.081 175.800 -0.396 0.000 1.090 288 F CA -1.286 56.425 58.000 -0.481 0.000 0.945 288 F CB 2.116 40.691 39.000 -0.708 0.000 1.156 288 F HN 0.568 nan 8.300 nan 0.000 0.463 289 L N 3.594 124.611 121.223 -0.343 0.000 2.438 289 L HA 0.526 4.867 4.340 0.001 0.000 0.270 289 L C -1.952 174.781 176.870 -0.229 0.000 0.972 289 L CA -0.723 54.038 54.840 -0.132 0.000 0.831 289 L CB 1.387 43.401 42.059 -0.075 0.000 1.273 289 L HN 0.550 nan 8.230 nan 0.000 0.405 290 W N 4.418 125.694 121.300 -0.039 0.000 2.429 290 W HA 0.623 5.283 4.660 0.000 0.000 0.314 290 W C -0.160 176.328 176.519 -0.051 0.000 1.062 290 W CA -0.741 56.569 57.345 -0.059 0.000 1.211 290 W CB 2.187 31.621 29.460 -0.043 0.000 1.305 290 W HN 0.664 nan 8.180 nan 0.000 0.476 291 S N 3.483 119.271 115.700 0.148 0.000 2.526 291 S HA 0.731 5.201 4.470 0.001 0.000 0.293 291 S C -1.521 173.135 174.600 0.094 0.000 1.092 291 S CA -0.762 57.486 58.200 0.080 0.000 0.980 291 S CB 2.241 65.460 63.200 0.032 0.000 1.048 291 S HN 0.349 nan 8.310 nan 0.000 0.483 292 L N 2.703 123.969 121.223 0.073 0.000 2.385 292 L HA 0.672 5.013 4.340 0.001 0.000 0.273 292 L C -1.401 175.509 176.870 0.065 0.000 0.990 292 L CA -0.367 54.541 54.840 0.114 0.000 0.821 292 L CB 1.699 43.874 42.059 0.193 0.000 1.279 292 L HN 0.879 nan 8.230 nan 0.000 0.412 293 N N 4.802 123.552 118.700 0.083 0.000 2.690 293 N HA 0.582 5.323 4.740 0.001 0.000 0.255 293 N C -1.113 174.453 175.510 0.092 0.000 1.195 293 N CA -0.237 52.847 53.050 0.057 0.000 0.790 293 N CB 1.867 40.373 38.487 0.032 0.000 1.216 293 N HN 0.757 nan 8.380 nan 0.000 0.528 294 A N -0.044 122.841 122.820 0.107 0.000 2.294 294 A HA 0.746 5.066 4.320 0.001 0.000 0.330 294 A C 1.321 178.979 177.584 0.124 0.000 1.133 294 A CA -0.274 51.865 52.037 0.170 0.000 0.836 294 A CB 0.667 19.817 19.000 0.250 0.000 1.190 294 A HN 0.455 nan 8.150 nan 0.000 0.492 295 G N -0.497 108.389 108.800 0.145 0.000 2.408 295 G HA2 0.247 4.207 3.960 0.001 0.000 0.217 295 G HA3 0.247 4.207 3.960 0.001 0.000 0.217 295 G C 0.263 175.221 174.900 0.097 0.000 1.150 295 G CA 1.473 46.633 45.100 0.100 0.000 0.776 295 G HN 0.760 nan 8.290 nan 0.000 0.542 296 L N -0.700 120.607 121.223 0.140 0.000 2.434 296 L HA 0.771 5.112 4.340 0.001 0.000 0.260 296 L C -0.037 176.891 176.870 0.097 0.000 0.983 296 L CA -0.953 53.954 54.840 0.111 0.000 0.820 296 L CB 1.792 43.924 42.059 0.122 0.000 1.361 296 L HN 0.154 nan 8.230 nan 0.000 0.410 297 A N 4.798 127.637 122.820 0.031 0.000 2.531 297 A HA 0.384 4.704 4.320 0.001 0.000 0.236 297 A C -1.863 175.672 177.584 -0.081 0.000 1.062 297 A CA -0.359 51.655 52.037 -0.039 0.000 0.760 297 A CB -0.467 18.519 19.000 -0.024 0.000 0.995 297 A HN 0.792 nan 8.150 nan 0.000 0.501 298 P HA -0.054 nan 4.420 nan 0.000 0.217 298 P C 0.081 177.365 177.300 -0.027 0.000 1.150 298 P CA 1.260 64.130 63.100 -0.383 0.000 0.832 298 P CB 0.279 31.551 31.700 -0.715 0.000 0.787 299 E N -2.258 117.940 120.200 -0.004 0.000 2.369 299 E HA 0.301 4.652 4.350 0.001 0.000 0.270 299 E C 0.199 176.812 176.600 0.023 0.000 0.909 299 E CA -0.105 56.319 56.400 0.040 0.000 0.775 299 E CB 1.488 31.226 29.700 0.063 0.000 1.270 299 E HN -0.062 nan 8.360 nan 0.000 0.445 300 T N -3.313 111.257 114.554 0.026 0.000 3.043 300 T HA 0.162 4.513 4.350 0.001 0.000 0.272 300 T C 0.534 175.242 174.700 0.013 0.000 0.990 300 T CA -0.018 62.092 62.100 0.016 0.000 0.897 300 T CB 0.028 68.907 68.868 0.019 0.000 1.111 300 T HN 0.472 nan 8.240 nan 0.000 0.529 301 T N -1.371 113.194 114.554 0.018 0.000 2.838 301 T HA 0.576 4.926 4.350 0.001 0.000 0.292 301 T C -0.829 173.882 174.700 0.018 0.000 1.113 301 T CA -0.904 61.206 62.100 0.016 0.000 1.008 301 T CB 2.075 70.954 68.868 0.019 0.000 1.259 301 T HN 0.217 nan 8.240 nan 0.000 0.520 302 Q N 0.170 119.978 119.800 0.013 0.000 2.352 302 Q HA 0.559 4.900 4.340 0.001 0.000 0.260 302 Q C -0.906 175.114 176.000 0.034 0.000 0.976 302 Q CA -0.473 55.339 55.803 0.015 0.000 0.881 302 Q CB 0.475 29.218 28.738 0.009 0.000 1.235 302 Q HN 1.037 nan 8.270 nan 0.000 0.419 303 A N 2.780 125.631 122.820 0.052 0.000 2.547 303 A HA 0.413 4.733 4.320 0.001 0.000 0.297 303 A C -0.774 176.866 177.584 0.093 0.000 1.056 303 A CA -0.765 51.318 52.037 0.077 0.000 0.688 303 A CB 1.677 20.747 19.000 0.117 0.000 1.282 303 A HN 0.693 nan 8.150 nan 0.000 0.400 304 T N 2.247 116.848 114.554 0.079 0.000 2.831 304 T HA 0.222 4.573 4.350 0.001 0.000 0.291 304 T C 0.408 175.196 174.700 0.147 0.000 0.981 304 T CA 0.611 62.758 62.100 0.078 0.000 1.174 304 T CB -0.360 68.539 68.868 0.051 0.000 0.929 304 T HN 0.609 nan 8.240 nan 0.000 0.532 305 L N 5.787 127.082 121.223 0.120 0.000 2.360 305 L HA 0.516 4.857 4.340 0.001 0.000 0.276 305 L C -0.751 176.199 176.870 0.133 0.000 1.121 305 L CA -0.103 54.838 54.840 0.169 0.000 0.845 305 L CB 0.088 42.179 42.059 0.052 0.000 1.143 305 L HN 0.615 nan 8.230 nan 0.000 0.452 306 I N 4.203 124.909 120.570 0.227 0.000 2.512 306 I HA 0.235 4.405 4.170 0.001 0.000 0.287 306 I C -0.210 175.988 176.117 0.135 0.000 1.069 306 I CA -0.559 60.805 61.300 0.106 0.000 1.056 306 I CB 2.264 40.311 38.000 0.078 0.000 1.229 306 I HN 0.575 nan 8.210 nan 0.000 0.429 307 T N 1.843 116.390 114.554 -0.011 0.000 2.771 307 T HA 0.408 4.758 4.350 0.001 0.000 0.291 307 T C 0.377 175.125 174.700 0.081 0.000 0.954 307 T CA -0.720 61.375 62.100 -0.008 0.000 1.045 307 T CB 1.234 69.902 68.868 -0.334 0.000 0.917 307 T HN 0.609 nan 8.240 nan 0.000 0.484 308 S N 3.483 119.281 115.700 0.165 0.000 2.584 308 S HA 0.305 4.776 4.470 0.001 0.000 0.270 308 S C -2.569 172.126 174.600 0.159 0.000 1.346 308 S CA -1.104 57.193 58.200 0.162 0.000 1.018 308 S CB -0.491 62.845 63.200 0.226 0.000 0.899 308 S HN 0.592 nan 8.310 nan 0.000 0.542 309 P HA 0.182 nan 4.420 nan 0.000 0.264 309 P C -1.046 176.310 177.300 0.094 0.000 1.193 309 P CA 0.112 63.132 63.100 -0.133 0.000 0.763 309 P CB 0.012 31.493 31.700 -0.364 0.000 0.810 310 F N 3.898 123.834 119.950 -0.023 0.000 2.449 310 F HA 0.466 4.993 4.527 0.000 0.000 0.342 310 F C -0.140 175.787 175.800 0.211 0.000 1.127 310 F CA -0.276 57.801 58.000 0.128 0.000 0.975 310 F CB 0.972 40.078 39.000 0.177 0.000 1.146 310 F HN 0.214 nan 8.300 nan 0.000 0.444 311 T N 3.629 117.920 114.554 -0.438 0.000 2.925 311 T HA 0.824 5.175 4.350 0.001 0.000 0.285 311 T C -0.887 173.560 174.700 -0.422 0.000 1.021 311 T CA -0.517 61.431 62.100 -0.252 0.000 1.042 311 T CB 1.851 70.655 68.868 -0.107 0.000 1.037 311 T HN 0.618 nan 8.240 nan 0.000 0.481 312 F N -1.848 117.919 119.950 -0.306 0.000 2.741 312 F HA 0.813 5.340 4.527 0.001 0.000 0.311 312 F C -1.175 174.615 175.800 -0.016 0.000 1.149 312 F CA -1.250 56.648 58.000 -0.171 0.000 0.930 312 F CB 1.028 40.007 39.000 -0.036 0.000 1.312 312 F HN 0.642 nan 8.300 nan 0.000 0.450 313 S N 0.613 116.346 115.700 0.055 0.000 2.549 313 S HA 0.807 5.277 4.470 0.001 0.000 0.280 313 S C -1.833 172.856 174.600 0.148 0.000 1.109 313 S CA -0.765 57.387 58.200 -0.079 0.000 0.905 313 S CB 1.990 65.146 63.200 -0.074 0.000 1.081 313 S HN 0.937 nan 8.310 nan 0.000 0.477 314 Y N -1.045 119.291 120.300 0.059 0.000 2.597 314 Y HA 0.735 5.285 4.550 0.000 0.000 0.340 314 Y C -1.179 174.823 175.900 0.170 0.000 1.097 314 Y CA -1.474 56.718 58.100 0.153 0.000 1.037 314 Y CB 0.325 38.826 38.460 0.068 0.000 1.305 314 Y HN 0.510 nan 8.280 nan 0.000 0.463 315 I N 4.488 125.373 120.570 0.526 0.000 2.533 315 I HA 0.253 4.423 4.170 0.001 0.000 0.284 315 I C 0.384 176.703 176.117 0.337 0.000 1.109 315 I CA -0.221 61.234 61.300 0.258 0.000 1.412 315 I CB 0.542 38.590 38.000 0.080 0.000 1.396 315 I HN 0.730 nan 8.210 nan 0.000 0.543 316 R N 5.682 126.259 120.500 0.127 0.000 2.536 316 R HA 0.446 4.787 4.340 0.001 0.000 0.279 316 R C -0.461 175.865 176.300 0.043 0.000 1.001 316 R CA -0.864 55.300 56.100 0.107 0.000 1.027 316 R CB 1.246 31.516 30.300 -0.049 0.000 1.096 316 R HN 0.400 nan 8.270 nan 0.000 0.502 317 E N 1.381 121.596 120.200 0.026 0.000 2.409 317 E HA 0.028 4.378 4.350 0.001 0.000 0.257 317 E C -0.465 176.118 176.600 -0.029 0.000 1.150 317 E CA -0.013 56.395 56.400 0.012 0.000 0.942 317 E CB 0.555 30.243 29.700 -0.019 0.000 0.979 317 E HN 0.517 nan 8.360 nan 0.000 0.447 318 D N 1.356 121.752 120.400 -0.006 0.000 2.362 318 D HA 0.063 4.703 4.640 0.001 0.000 0.242 318 D C 0.007 176.289 176.300 -0.030 0.000 1.132 318 D CA 0.029 54.014 54.000 -0.025 0.000 0.907 318 D CB 0.587 41.385 40.800 -0.003 0.000 1.195 318 D HN 0.196 nan 8.370 nan 0.000 0.429 319 D N 0.000 120.370 120.400 -0.050 0.000 6.856 319 D HA 0.000 4.640 4.640 0.001 0.000 0.175 319 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 319 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683