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 3dp0_1_C DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.909 176.000 -0.152 0.000 1.003 9 Q CA 0.000 55.667 55.803 -0.226 0.000 1.022 9 Q CB 0.000 28.272 28.738 -0.776 0.000 1.108 10 S N -1.253 114.259 115.700 -0.314 0.000 2.818 10 S HA 0.129 4.601 4.470 0.002 0.000 0.251 10 S C 0.157 174.651 174.600 -0.178 0.000 1.083 10 S CA -0.096 58.039 58.200 -0.108 0.000 0.871 10 S CB 0.639 63.800 63.200 -0.064 0.000 0.831 10 S HN 0.459 nan 8.310 nan 0.000 0.470 11 Q N 0.173 119.700 119.800 -0.455 0.000 2.333 11 Q HA 0.627 4.968 4.340 0.002 0.000 0.268 11 Q C -2.103 173.474 176.000 -0.705 0.000 1.007 11 Q CA -0.739 54.810 55.803 -0.422 0.000 0.810 11 Q CB 1.135 29.675 28.738 -0.331 0.000 1.264 11 Q HN 0.406 nan 8.270 nan 0.000 0.452 12 F N 2.806 122.515 119.950 -0.402 0.000 2.507 12 F HA 0.509 5.037 4.527 0.002 0.000 0.325 12 F C -0.499 175.108 175.800 -0.322 0.000 1.116 12 F CA -0.672 57.158 58.000 -0.283 0.000 0.930 12 F CB 0.955 39.866 39.000 -0.147 0.000 1.146 12 F HN 0.429 nan 8.300 nan 0.000 0.447 13 F N 1.781 121.991 119.950 0.433 0.000 2.364 13 F HA 0.344 4.872 4.527 0.002 0.000 0.316 13 F C 1.611 177.446 175.800 0.058 0.000 1.133 13 F CA -0.625 57.464 58.000 0.149 0.000 1.051 13 F CB 0.235 39.282 39.000 0.078 0.000 1.342 13 F HN 0.382 nan 8.300 nan 0.000 0.507 14 I N 1.073 121.751 120.570 0.180 0.000 2.315 14 I HA -0.241 3.930 4.170 0.002 0.000 0.251 14 I C 2.116 178.262 176.117 0.048 0.000 1.125 14 I CA 1.551 62.888 61.300 0.063 0.000 1.392 14 I CB -0.550 37.473 38.000 0.038 0.000 1.065 14 I HN 0.479 nan 8.210 nan 0.000 0.424 15 E N -0.090 120.105 120.200 -0.008 0.000 2.058 15 E HA -0.272 4.079 4.350 0.002 0.000 0.194 15 E C 2.180 178.751 176.600 -0.049 0.000 0.997 15 E CA 2.174 58.507 56.400 -0.111 0.000 0.801 15 E CB -0.768 28.757 29.700 -0.291 0.000 0.746 15 E HN 0.708 nan 8.360 nan 0.000 0.450 16 H N 0.281 119.506 119.070 0.259 0.000 2.428 16 H HA 0.109 4.667 4.556 0.003 0.000 0.296 16 H C 2.238 177.829 175.328 0.438 0.000 1.062 16 H CA 0.767 57.059 56.048 0.405 0.000 1.350 16 H CB -0.117 29.804 29.762 0.264 0.000 1.403 16 H HN 0.058 nan 8.280 nan 0.000 0.533 17 I N 0.500 121.258 120.570 0.313 0.000 2.361 17 I HA -0.225 3.946 4.170 0.002 0.000 0.251 17 I C 1.688 177.910 176.117 0.175 0.000 1.133 17 I CA 1.009 62.415 61.300 0.177 0.000 1.413 17 I CB -0.118 37.848 38.000 -0.056 0.000 1.073 17 I HN 0.259 nan 8.210 nan 0.000 0.424 18 L N -0.113 121.196 121.223 0.143 0.000 2.217 18 L HA -0.178 4.164 4.340 0.002 0.000 0.211 18 L C 2.322 179.246 176.870 0.091 0.000 1.107 18 L CA 1.175 56.073 54.840 0.096 0.000 0.783 18 L CB -0.309 41.790 42.059 0.066 0.000 0.919 18 L HN 0.298 nan 8.230 nan 0.000 0.442 19 Q N -0.841 119.049 119.800 0.150 0.000 2.432 19 Q HA -0.010 4.332 4.340 0.002 0.000 0.205 19 Q C 1.680 177.649 176.000 -0.051 0.000 0.945 19 Q CA 0.563 56.406 55.803 0.067 0.000 0.924 19 Q CB 0.534 29.349 28.738 0.129 0.000 1.016 19 Q HN 0.431 nan 8.270 nan 0.000 0.503 20 I N -0.339 120.244 120.570 0.021 0.000 3.039 20 I HA 0.083 4.255 4.170 0.002 0.000 0.270 20 I C 0.833 176.818 176.117 -0.219 0.000 1.150 20 I CA 0.569 61.747 61.300 -0.203 0.000 1.448 20 I CB -0.132 37.790 38.000 -0.130 0.000 1.197 20 I HN 0.093 nan 8.210 nan 0.000 0.450 21 L N 3.060 124.284 121.223 0.002 0.000 2.357 21 L HA 0.234 4.576 4.340 0.002 0.000 0.273 21 L C -1.161 175.739 176.870 0.051 0.000 1.080 21 L CA -1.166 53.704 54.840 0.051 0.000 0.803 21 L CB 1.135 43.274 42.059 0.132 0.000 1.174 21 L HN -0.069 nan 8.230 nan 0.000 0.443 22 P HA -0.024 nan 4.420 nan 0.000 0.230 22 P C 0.062 177.353 177.300 -0.014 0.000 1.168 22 P CA 0.355 63.440 63.100 -0.026 0.000 0.793 22 P CB 0.172 31.812 31.700 -0.101 0.000 0.851 23 H N 0.831 119.886 119.070 -0.025 0.000 3.001 23 H HA 0.181 4.738 4.556 0.002 0.000 0.334 23 H C 1.139 176.463 175.328 -0.006 0.000 1.034 23 H CA 0.874 56.910 56.048 -0.020 0.000 1.420 23 H CB 0.263 30.007 29.762 -0.030 0.000 1.405 23 H HN -0.043 nan 8.280 nan 0.000 0.593 24 R N 1.237 121.797 120.500 0.100 0.000 2.987 24 R HA 0.222 4.564 4.340 0.002 0.000 0.248 24 R C -0.842 175.525 176.300 0.111 0.000 1.264 24 R CA -1.278 54.881 56.100 0.097 0.000 1.026 24 R CB 0.707 31.050 30.300 0.071 0.000 1.286 24 R HN 0.622 nan 8.270 nan 0.000 0.483 25 Y N 3.681 123.989 120.300 0.013 0.000 2.511 25 Y HA 0.127 4.679 4.550 0.003 0.000 0.332 25 Y C -1.159 174.738 175.900 -0.005 0.000 1.177 25 Y CA -0.799 57.304 58.100 0.005 0.000 1.422 25 Y CB 0.616 39.077 38.460 0.002 0.000 1.271 25 Y HN 0.288 nan 8.280 nan 0.000 0.550 26 P HA 0.152 nan 4.420 nan 0.000 0.241 26 P C -0.477 176.605 177.300 -0.363 0.000 1.783 26 P CA 0.188 62.740 63.100 -0.913 0.000 1.052 26 P CB 0.302 31.380 31.700 -1.037 0.000 1.594 27 M N -0.325 119.179 119.600 -0.160 0.000 2.414 27 M HA 0.197 4.678 4.480 0.002 0.000 0.357 27 M C -0.062 176.255 176.300 0.029 0.000 1.059 27 M CA -0.582 54.686 55.300 -0.053 0.000 0.959 27 M CB 0.495 33.091 32.600 -0.006 0.000 1.522 27 M HN 0.001 nan 8.290 nan 0.000 0.551 28 L N 2.133 123.370 121.223 0.023 0.000 2.282 28 L HA 0.350 4.692 4.340 0.002 0.000 0.287 28 L C -0.006 176.856 176.870 -0.013 0.000 1.075 28 L CA 0.380 55.231 54.840 0.018 0.000 0.839 28 L CB 0.086 42.180 42.059 0.059 0.000 1.219 28 L HN 0.229 nan 8.230 nan 0.000 0.434 29 L N 6.009 127.196 121.223 -0.060 0.000 2.984 29 L HA 0.369 4.710 4.340 0.002 0.000 0.246 29 L C -0.664 176.220 176.870 0.024 0.000 1.268 29 L CA -0.259 54.586 54.840 0.009 0.000 1.054 29 L CB 0.115 42.204 42.059 0.049 0.000 1.393 29 L HN 0.310 nan 8.230 nan 0.000 0.532 30 V N -1.235 118.651 119.914 -0.046 0.000 2.524 30 V HA 0.231 4.353 4.120 0.002 0.000 0.297 30 V C -0.097 175.915 176.094 -0.136 0.000 1.035 30 V CA -0.513 61.748 62.300 -0.064 0.000 0.867 30 V CB 2.072 33.790 31.823 -0.174 0.000 1.004 30 V HN 0.100 nan 8.190 nan 0.000 0.426 31 D N 2.682 122.955 120.400 -0.211 0.000 2.240 31 D HA 0.134 4.776 4.640 0.002 0.000 0.206 31 D C 0.872 176.974 176.300 -0.330 0.000 0.963 31 D CA 0.760 54.609 54.000 -0.252 0.000 0.863 31 D CB 0.885 41.515 40.800 -0.283 0.000 0.973 31 D HN 0.488 nan 8.370 nan 0.000 0.501 32 R N -0.391 119.795 120.500 -0.523 0.000 2.690 32 R HA 0.470 4.811 4.340 0.002 0.000 0.269 32 R C -1.827 174.247 176.300 -0.377 0.000 1.037 32 R CA -0.542 55.283 56.100 -0.458 0.000 0.877 32 R CB 1.394 31.387 30.300 -0.511 0.000 1.255 32 R HN -0.189 nan 8.270 nan 0.000 0.467 33 I N 2.311 122.720 120.570 -0.269 0.000 2.410 33 I HA 0.221 4.392 4.170 0.002 0.000 0.286 33 I C 1.113 177.186 176.117 -0.074 0.000 1.009 33 I CA -0.474 60.737 61.300 -0.147 0.000 1.111 33 I CB 2.236 40.136 38.000 -0.167 0.000 1.262 33 I HN 0.841 nan 8.210 nan 0.000 0.443 34 T N 0.613 115.162 114.554 -0.008 0.000 3.037 34 T HA 0.298 4.650 4.350 0.002 0.000 0.251 34 T C 0.497 175.199 174.700 0.003 0.000 1.079 34 T CA 0.212 62.307 62.100 -0.007 0.000 1.067 34 T CB 0.197 69.086 68.868 0.036 0.000 0.948 34 T HN 0.543 nan 8.240 nan 0.000 0.496 35 E N 0.075 120.293 120.200 0.031 0.000 2.321 35 E HA 0.638 4.989 4.350 0.002 0.000 0.278 35 E C -2.227 174.436 176.600 0.106 0.000 0.902 35 E CA -0.867 55.566 56.400 0.055 0.000 0.758 35 E CB 2.631 32.354 29.700 0.038 0.000 1.213 35 E HN 0.092 nan 8.360 nan 0.000 0.426 36 L N 2.174 123.480 121.223 0.138 0.000 2.562 36 L HA 0.278 4.619 4.340 0.002 0.000 0.266 36 L C -1.757 175.199 176.870 0.144 0.000 0.949 36 L CA 0.013 54.962 54.840 0.183 0.000 0.879 36 L CB 1.819 44.084 42.059 0.343 0.000 1.278 36 L HN 0.491 nan 8.230 nan 0.000 0.404 37 Q N 4.318 124.188 119.800 0.118 0.000 2.347 37 Q HA 0.694 5.035 4.340 0.002 0.000 0.265 37 Q C -0.160 175.898 176.000 0.096 0.000 1.024 37 Q CA -0.782 55.078 55.803 0.096 0.000 0.731 37 Q CB 1.984 30.770 28.738 0.081 0.000 1.245 37 Q HN 0.851 nan 8.270 nan 0.000 0.472 38 A N 2.639 125.514 122.820 0.091 0.000 2.616 38 A HA -0.123 4.198 4.320 0.002 0.000 0.234 38 A C 0.485 178.130 177.584 0.101 0.000 1.024 38 A CA 0.843 52.929 52.037 0.081 0.000 0.758 38 A CB -0.317 18.720 19.000 0.061 0.000 0.939 38 A HN 1.042 nan 8.150 nan 0.000 0.510 39 N N 0.093 118.882 118.700 0.149 0.000 2.690 39 N HA -0.271 4.470 4.740 0.002 0.000 0.249 39 N C 0.705 176.309 175.510 0.157 0.000 1.125 39 N CA 2.071 55.244 53.050 0.205 0.000 0.794 39 N CB -0.790 37.786 38.487 0.148 0.000 1.152 39 N HN 0.844 nan 8.380 nan 0.000 0.571 40 Q N -1.132 118.747 119.800 0.132 0.000 2.474 40 Q HA 0.237 4.579 4.340 0.002 0.000 0.191 40 Q C -0.204 175.862 176.000 0.111 0.000 0.700 40 Q CA 0.371 56.239 55.803 0.108 0.000 0.849 40 Q CB 0.713 29.501 28.738 0.084 0.000 1.232 40 Q HN 0.420 nan 8.270 nan 0.000 0.563 41 K N -0.329 120.133 120.400 0.104 0.000 2.579 41 K HA 0.645 4.967 4.320 0.002 0.000 0.284 41 K C -1.634 175.024 176.600 0.097 0.000 0.990 41 K CA -0.730 55.618 56.287 0.103 0.000 0.880 41 K CB 1.959 34.520 32.500 0.101 0.000 1.488 41 K HN 0.132 nan 8.250 nan 0.000 0.425 42 I N 1.222 121.845 120.570 0.088 0.000 2.686 42 I HA 0.509 4.681 4.170 0.002 0.000 0.295 42 I C -1.738 174.391 176.117 0.021 0.000 1.114 42 I CA -1.154 60.188 61.300 0.071 0.000 1.038 42 I CB 2.339 40.387 38.000 0.080 0.000 1.238 42 I HN 0.512 nan 8.210 nan 0.000 0.420 43 V N 6.807 126.711 119.914 -0.016 0.000 2.483 43 V HA 0.906 5.027 4.120 0.002 0.000 0.297 43 V C -0.146 175.915 176.094 -0.054 0.000 1.027 43 V CA -0.194 62.026 62.300 -0.133 0.000 0.855 43 V CB 1.029 32.749 31.823 -0.171 0.000 0.995 43 V HN 0.881 nan 8.190 nan 0.000 0.424 44 A N 4.614 127.426 122.820 -0.013 0.000 2.567 44 A HA 1.082 5.404 4.320 0.002 0.000 0.289 44 A C -1.562 176.126 177.584 0.172 0.000 1.177 44 A CA -0.603 51.471 52.037 0.060 0.000 0.694 44 A CB 2.262 21.257 19.000 -0.007 0.000 1.292 44 A HN 1.524 nan 8.150 nan 0.000 0.425 45 Y N -1.478 118.804 120.300 -0.029 0.000 2.689 45 Y HA 0.802 5.354 4.550 0.002 0.000 0.333 45 Y C -1.074 174.789 175.900 -0.062 0.000 1.208 45 Y CA -1.019 56.992 58.100 -0.148 0.000 1.055 45 Y CB 1.264 39.615 38.460 -0.181 0.000 1.304 45 Y HN 0.770 nan 8.280 nan 0.000 0.455 46 K N 2.202 122.579 120.400 -0.039 0.000 2.482 46 K HA 0.425 4.747 4.320 0.002 0.000 0.251 46 K C -1.574 175.034 176.600 0.013 0.000 0.936 46 K CA -0.767 55.489 56.287 -0.053 0.000 0.791 46 K CB 1.491 34.004 32.500 0.022 0.000 1.213 46 K HN 0.874 nan 8.250 nan 0.000 0.428 47 N N 3.262 121.988 118.700 0.043 0.000 2.530 47 N HA 0.250 4.991 4.740 0.002 0.000 0.277 47 N C -0.526 174.956 175.510 -0.046 0.000 1.168 47 N CA -0.107 52.973 53.050 0.050 0.000 0.979 47 N CB 0.678 39.222 38.487 0.095 0.000 1.141 47 N HN 0.445 nan 8.380 nan 0.000 0.459 48 I N 1.219 121.750 120.570 -0.065 0.000 2.354 48 I HA 0.209 4.380 4.170 0.002 0.000 0.286 48 I C 0.738 176.883 176.117 0.048 0.000 1.007 48 I CA -0.305 60.954 61.300 -0.068 0.000 1.167 48 I CB 0.597 38.505 38.000 -0.153 0.000 1.320 48 I HN 0.265 nan 8.210 nan 0.000 0.458 49 T N 4.303 118.940 114.554 0.137 0.000 2.908 49 T HA 0.369 4.720 4.350 0.002 0.000 0.290 49 T C 0.684 175.477 174.700 0.156 0.000 1.034 49 T CA -0.399 61.777 62.100 0.126 0.000 1.010 49 T CB 1.144 70.086 68.868 0.124 0.000 1.068 49 T HN 0.361 nan 8.240 nan 0.000 0.481 50 F N 3.376 123.278 119.950 -0.080 0.000 2.234 50 F HA 0.132 4.659 4.527 0.001 0.000 0.299 50 F C 1.769 177.638 175.800 0.115 0.000 1.087 50 F CA 1.281 59.182 58.000 -0.164 0.000 1.340 50 F CB -0.096 38.810 39.000 -0.156 0.000 1.031 50 F HN 0.673 nan 8.300 nan 0.000 0.500 51 N N 1.349 120.138 118.700 0.149 0.000 2.747 51 N HA -0.064 4.678 4.740 0.002 0.000 0.252 51 N C -0.858 174.712 175.510 0.100 0.000 1.352 51 N CA 0.092 53.203 53.050 0.101 0.000 0.960 51 N CB -0.353 38.218 38.487 0.141 0.000 1.303 51 N HN 0.490 nan 8.380 nan 0.000 0.518 52 E N -0.389 119.886 120.200 0.126 0.000 2.238 52 E HA 0.030 4.381 4.350 0.002 0.000 0.267 52 E C -0.171 176.442 176.600 0.022 0.000 0.887 52 E CA -0.694 55.787 56.400 0.135 0.000 0.769 52 E CB 1.729 31.544 29.700 0.193 0.000 1.187 52 E HN 0.095 nan 8.360 nan 0.000 0.416 53 D N 1.600 121.996 120.400 -0.005 0.000 2.149 53 D HA -0.165 4.476 4.640 0.002 0.000 0.198 53 D C 1.833 178.053 176.300 -0.134 0.000 0.990 53 D CA 1.560 55.532 54.000 -0.048 0.000 0.839 53 D CB 0.172 40.965 40.800 -0.011 0.000 0.948 53 D HN 0.347 nan 8.370 nan 0.000 0.460 54 V N -1.330 118.429 119.914 -0.259 0.000 2.453 54 V HA -0.253 3.869 4.120 0.002 0.000 0.252 54 V C 2.183 178.076 176.094 -0.336 0.000 1.068 54 V CA 1.528 63.602 62.300 -0.375 0.000 1.070 54 V CB -1.517 29.942 31.823 -0.605 0.000 0.664 54 V HN 0.126 nan 8.190 nan 0.000 0.461 55 F N 1.091 120.954 119.950 -0.144 0.000 2.641 55 F HA 0.021 4.549 4.527 0.001 0.000 0.298 55 F C 2.383 178.106 175.800 -0.129 0.000 1.146 55 F CA 1.006 58.915 58.000 -0.152 0.000 1.464 55 F CB -0.550 38.274 39.000 -0.294 0.000 1.101 55 F HN 0.214 nan 8.300 nan 0.000 0.585 56 N N 0.075 118.784 118.700 0.014 0.000 2.331 56 N HA -0.057 4.685 4.740 0.002 0.000 0.180 56 N C 1.959 177.501 175.510 0.053 0.000 1.019 56 N CA 1.299 54.368 53.050 0.033 0.000 0.881 56 N CB -0.147 38.344 38.487 0.007 0.000 0.972 56 N HN 0.344 nan 8.380 nan 0.000 0.435 57 G N -2.047 106.763 108.800 0.016 0.000 3.342 57 G HA2 -0.017 3.945 3.960 0.002 0.000 0.252 57 G HA3 -0.017 3.945 3.960 0.002 0.000 0.252 57 G C -0.064 174.813 174.900 -0.039 0.000 1.011 57 G CA -0.071 45.042 45.100 0.021 0.000 0.869 57 G HN 0.262 nan 8.290 nan 0.000 0.514 58 H N -0.165 118.756 119.070 -0.248 0.000 2.429 58 H HA 0.486 5.043 4.556 0.002 0.000 0.231 58 H C -1.556 173.546 175.328 -0.378 0.000 1.416 58 H CA -0.476 55.126 56.048 -0.744 0.000 1.443 58 H CB -0.075 29.233 29.762 -0.757 0.000 1.591 58 H HN 0.026 nan 8.280 nan 0.000 0.507 59 F N 1.369 121.391 119.950 0.120 0.000 2.620 59 F HA 0.416 4.944 4.527 0.002 0.000 0.320 59 F C -2.053 173.800 175.800 0.087 0.000 1.069 59 F CA -2.557 55.451 58.000 0.013 0.000 0.953 59 F CB 1.223 40.165 39.000 -0.096 0.000 1.322 59 F HN 0.243 nan 8.300 nan 0.000 0.479 60 P HA 0.081 nan 4.420 nan 0.000 0.261 60 P C -0.091 177.315 177.300 0.175 0.000 1.183 60 P CA 0.825 64.042 63.100 0.195 0.000 0.761 60 P CB 0.249 32.033 31.700 0.141 0.000 0.785 61 N N 0.077 118.881 118.700 0.172 0.000 2.955 61 N HA -0.220 4.521 4.740 0.002 0.000 0.230 61 N C 0.215 175.799 175.510 0.124 0.000 0.891 61 N CA 1.402 54.525 53.050 0.122 0.000 1.002 61 N CB -0.862 37.670 38.487 0.075 0.000 1.063 61 N HN 0.381 nan 8.380 nan 0.000 0.601 62 K N 1.000 121.511 120.400 0.184 0.000 2.920 62 K HA 0.270 4.592 4.320 0.002 0.000 0.175 62 K C -2.761 174.005 176.600 0.276 0.000 1.099 62 K CA -1.669 54.733 56.287 0.191 0.000 0.939 62 K CB 0.834 33.432 32.500 0.164 0.000 1.148 62 K HN -0.050 nan 8.250 nan 0.000 0.613 63 P HA 0.074 nan 4.420 nan 0.000 0.265 63 P C -0.614 176.884 177.300 0.329 0.000 1.222 63 P CA 0.280 63.546 63.100 0.277 0.000 0.767 63 P CB 0.391 32.087 31.700 -0.006 0.000 0.801 64 I N 4.538 125.429 120.570 0.534 0.000 2.500 64 I HA 0.212 4.384 4.170 0.002 0.000 0.286 64 I C 0.207 176.652 176.117 0.546 0.000 1.063 64 I CA -1.147 60.451 61.300 0.497 0.000 1.062 64 I CB 1.507 39.743 38.000 0.392 0.000 1.223 64 I HN 0.148 nan 8.210 nan 0.000 0.435 65 F N 8.799 128.961 119.950 0.354 0.000 2.602 65 F HA 0.205 4.733 4.527 0.001 0.000 0.385 65 F C -1.920 173.772 175.800 -0.179 0.000 1.063 65 F CA -1.458 56.556 58.000 0.023 0.000 1.233 65 F CB 0.367 39.431 39.000 0.106 0.000 1.067 65 F HN 0.232 nan 8.300 nan 0.000 0.564 66 P HA 0.069 nan 4.420 nan 0.000 0.265 66 P C 0.568 177.546 177.300 -0.537 0.000 1.193 66 P CA 0.486 63.027 63.100 -0.932 0.000 0.765 66 P CB 0.783 31.824 31.700 -1.099 0.000 0.823 67 G N 2.465 111.002 108.800 -0.439 0.000 2.422 67 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 67 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 67 G C 1.326 176.213 174.900 -0.022 0.000 1.146 67 G CA 1.036 45.873 45.100 -0.438 0.000 0.769 67 G HN 0.493 nan 8.290 nan 0.000 0.547 68 V N -0.879 118.959 119.914 -0.127 0.000 2.594 68 V HA 0.021 4.142 4.120 0.002 0.000 0.253 68 V C 2.575 178.615 176.094 -0.090 0.000 1.069 68 V CA 1.327 63.606 62.300 -0.035 0.000 1.082 68 V CB -0.486 31.279 31.823 -0.098 0.000 0.680 68 V HN 0.325 nan 8.190 nan 0.000 0.469 69 L N -0.693 120.388 121.223 -0.238 0.000 2.313 69 L HA 0.081 4.423 4.340 0.002 0.000 0.214 69 L C 2.499 179.397 176.870 0.046 0.000 1.119 69 L CA 1.083 55.775 54.840 -0.247 0.000 0.809 69 L CB -0.326 41.326 42.059 -0.678 0.000 0.933 69 L HN 0.294 nan 8.230 nan 0.000 0.449 70 I N -0.976 119.703 120.570 0.181 0.000 2.233 70 I HA -0.207 3.964 4.170 0.002 0.000 0.243 70 I C 2.426 178.688 176.117 0.241 0.000 1.093 70 I CA 0.816 62.353 61.300 0.395 0.000 1.380 70 I CB -0.240 38.032 38.000 0.453 0.000 1.067 70 I HN -0.039 nan 8.210 nan 0.000 0.413 71 V N 1.098 121.110 119.914 0.163 0.000 2.469 71 V HA -0.290 3.831 4.120 0.002 0.000 0.251 71 V C 2.510 178.550 176.094 -0.090 0.000 1.064 71 V CA 2.194 64.520 62.300 0.043 0.000 1.066 71 V CB -0.678 31.175 31.823 0.051 0.000 0.667 71 V HN 0.461 nan 8.190 nan 0.000 0.461 72 E N 1.015 121.154 120.200 -0.102 0.000 2.047 72 E HA -0.089 4.262 4.350 0.002 0.000 0.191 72 E C 2.243 178.665 176.600 -0.297 0.000 0.987 72 E CA 1.595 57.869 56.400 -0.210 0.000 0.799 72 E CB -0.801 28.806 29.700 -0.155 0.000 0.752 72 E HN 0.430 nan 8.360 nan 0.000 0.449 73 G N 0.383 109.042 108.800 -0.234 0.000 2.422 73 G HA2 -0.264 3.697 3.960 0.002 0.000 0.218 73 G HA3 -0.264 3.697 3.960 0.002 0.000 0.218 73 G C 1.636 175.886 174.900 -1.083 0.000 1.146 73 G CA 1.111 45.873 45.100 -0.564 0.000 0.769 73 G HN 0.263 nan 8.290 nan 0.000 0.547 74 M N 0.690 119.882 119.600 -0.681 0.000 2.132 74 M HA 0.036 4.517 4.480 0.002 0.000 0.263 74 M C 3.044 179.156 176.300 -0.315 0.000 1.065 74 M CA 1.315 56.355 55.300 -0.433 0.000 1.122 74 M CB -0.175 32.384 32.600 -0.068 0.000 1.365 74 M HN 0.310 nan 8.290 nan 0.000 0.411 75 A N -0.076 122.527 122.820 -0.363 0.000 1.933 75 A HA -0.201 4.120 4.320 0.002 0.000 0.218 75 A C 1.984 179.362 177.584 -0.343 0.000 1.175 75 A CA 1.500 53.238 52.037 -0.499 0.000 0.628 75 A CB -0.647 17.697 19.000 -1.093 0.000 0.814 75 A HN 0.540 nan 8.150 nan 0.000 0.444 76 Q N -0.288 119.265 119.800 -0.411 0.000 2.124 76 Q HA -0.113 4.229 4.340 0.002 0.000 0.202 76 Q C 2.447 178.337 176.000 -0.183 0.000 0.977 76 Q CA 1.708 57.311 55.803 -0.333 0.000 0.850 76 Q CB -0.148 28.298 28.738 -0.487 0.000 0.901 76 Q HN 0.681 nan 8.270 nan 0.000 0.429 77 S N 0.214 115.759 115.700 -0.258 0.000 2.356 77 S HA -0.126 4.346 4.470 0.002 0.000 0.223 77 S C 1.948 176.550 174.600 0.005 0.000 1.032 77 S CA 1.104 59.220 58.200 -0.141 0.000 1.005 77 S CB -0.612 62.477 63.200 -0.184 0.000 0.867 77 S HN 0.630 nan 8.310 nan 0.000 0.449 78 G N 1.371 110.187 108.800 0.027 0.000 2.440 78 G HA2 -0.091 3.871 3.960 0.002 0.000 0.218 78 G HA3 -0.091 3.871 3.960 0.002 0.000 0.218 78 G C 1.441 176.375 174.900 0.056 0.000 1.154 78 G CA 0.980 46.133 45.100 0.087 0.000 0.767 78 G HN 0.566 nan 8.290 nan 0.000 0.552 79 G N 0.168 109.057 108.800 0.149 0.000 2.422 79 G HA2 -0.179 3.782 3.960 0.002 0.000 0.218 79 G HA3 -0.179 3.782 3.960 0.002 0.000 0.218 79 G C 1.615 176.529 174.900 0.022 0.000 1.146 79 G CA 0.799 45.944 45.100 0.075 0.000 0.769 79 G HN 0.378 nan 8.290 nan 0.000 0.547 80 F N 0.555 120.456 119.950 -0.082 0.000 2.186 80 F HA 0.055 4.584 4.527 0.002 0.000 0.299 80 F C 2.247 177.989 175.800 -0.097 0.000 1.090 80 F CA 0.970 58.916 58.000 -0.089 0.000 1.307 80 F CB -0.005 38.910 39.000 -0.142 0.000 1.019 80 F HN 0.125 nan 8.300 nan 0.000 0.489 81 L N 0.745 122.014 121.223 0.076 0.000 2.005 81 L HA -0.026 4.316 4.340 0.002 0.000 0.207 81 L C 2.470 179.171 176.870 -0.283 0.000 1.072 81 L CA 2.157 56.980 54.840 -0.030 0.000 0.744 81 L CB -1.525 40.540 42.059 0.009 0.000 0.895 81 L HN 0.111 nan 8.230 nan 0.000 0.433 82 A N -0.682 121.825 122.820 -0.521 0.000 1.851 82 A HA -0.296 4.025 4.320 0.002 0.000 0.216 82 A C 2.328 179.423 177.584 -0.814 0.000 1.195 82 A CA 2.120 53.411 52.037 -1.243 0.000 0.622 82 A CB -1.441 16.651 19.000 -1.512 0.000 0.831 82 A HN 0.554 nan 8.150 nan 0.000 0.444 83 F N 1.886 121.514 119.950 -0.536 0.000 2.065 83 F HA -0.262 4.267 4.527 0.003 0.000 0.298 83 F C 2.825 178.486 175.800 -0.231 0.000 1.112 83 F CA 2.883 60.724 58.000 -0.266 0.000 1.212 83 F CB -0.688 38.177 39.000 -0.225 0.000 0.975 83 F HN 0.365 nan 8.300 nan 0.000 0.476 84 T N -2.611 111.818 114.554 -0.208 0.000 2.803 84 T HA -0.178 4.173 4.350 0.002 0.000 0.269 84 T C 2.112 176.697 174.700 -0.192 0.000 1.052 84 T CA 1.460 63.438 62.100 -0.203 0.000 1.136 84 T CB -0.913 67.795 68.868 -0.266 0.000 0.864 84 T HN 0.270 nan 8.240 nan 0.000 0.467 85 S N 1.308 116.868 115.700 -0.233 0.000 2.382 85 S HA 0.052 4.524 4.470 0.002 0.000 0.228 85 S C 1.874 176.335 174.600 -0.231 0.000 1.027 85 S CA 0.702 58.817 58.200 -0.143 0.000 0.991 85 S CB -0.350 62.824 63.200 -0.044 0.000 0.823 85 S HN 0.240 nan 8.310 nan 0.000 0.469 86 L N -0.640 120.292 121.223 -0.486 0.000 2.095 86 L HA 0.119 4.461 4.340 0.002 0.000 0.204 86 L C 1.355 177.607 176.870 -1.029 0.000 1.080 86 L CA 1.404 55.708 54.840 -0.893 0.000 0.759 86 L CB -1.024 40.051 42.059 -1.639 0.000 0.914 86 L HN 0.527 nan 8.230 nan 0.000 0.439 87 W N -0.895 120.134 121.300 -0.452 0.000 2.324 87 W HA 0.450 5.112 4.660 0.003 0.000 0.316 87 W C 1.067 177.456 176.519 -0.216 0.000 0.927 87 W CA 0.443 57.572 57.345 -0.359 0.000 1.438 87 W CB -0.230 28.919 29.460 -0.517 0.000 1.085 87 W HN 0.199 nan 8.180 nan 0.000 0.532 88 G N 2.160 110.948 108.800 -0.019 0.000 2.645 88 G HA2 -0.347 3.614 3.960 0.002 0.000 0.246 88 G HA3 -0.347 3.614 3.960 0.002 0.000 0.246 88 G C -0.817 174.211 174.900 0.213 0.000 1.322 88 G CA -0.289 44.875 45.100 0.106 0.000 0.898 88 G HN 0.099 nan 8.290 nan 0.000 0.573 89 F N 2.688 122.737 119.950 0.165 0.000 2.600 89 F HA 0.498 5.026 4.527 0.002 0.000 0.345 89 F C 0.279 176.200 175.800 0.201 0.000 1.271 89 F CA -0.437 57.687 58.000 0.206 0.000 1.138 89 F CB 0.261 39.452 39.000 0.319 0.000 1.449 89 F HN 0.323 nan 8.300 nan 0.000 0.645 90 D N 7.769 128.096 120.400 -0.122 0.000 2.404 90 D HA 0.270 4.911 4.640 0.002 0.000 0.267 90 D C -2.014 174.152 176.300 -0.223 0.000 1.194 90 D CA -2.004 51.919 54.000 -0.129 0.000 0.910 90 D CB 1.704 42.536 40.800 0.054 0.000 1.090 90 D HN 0.192 nan 8.370 nan 0.000 0.511 91 P HA -0.136 nan 4.420 nan 0.000 0.217 91 P C 1.171 178.351 177.300 -0.200 0.000 1.148 91 P CA 0.918 63.820 63.100 -0.329 0.000 0.828 91 P CB 0.639 32.175 31.700 -0.274 0.000 0.783 92 E N -0.535 119.576 120.200 -0.148 0.000 2.047 92 E HA -0.120 4.232 4.350 0.002 0.000 0.191 92 E C 1.901 178.420 176.600 -0.136 0.000 0.987 92 E CA 0.857 57.187 56.400 -0.117 0.000 0.799 92 E CB -0.407 29.242 29.700 -0.085 0.000 0.752 92 E HN 0.149 nan 8.360 nan 0.000 0.449 93 I N 0.840 121.328 120.570 -0.137 0.000 2.493 93 I HA -0.209 3.962 4.170 0.002 0.000 0.254 93 I C 2.490 178.513 176.117 -0.156 0.000 1.160 93 I CA 0.631 61.801 61.300 -0.218 0.000 1.445 93 I CB -0.320 37.440 38.000 -0.400 0.000 1.086 93 I HN 0.155 nan 8.210 nan 0.000 0.433 94 A N 1.528 124.272 122.820 -0.126 0.000 1.892 94 A HA -0.259 4.062 4.320 0.002 0.000 0.218 94 A C 2.247 179.637 177.584 -0.324 0.000 1.188 94 A CA 1.820 53.574 52.037 -0.472 0.000 0.631 94 A CB -0.552 18.076 19.000 -0.620 0.000 0.822 94 A HN 0.364 nan 8.150 nan 0.000 0.447 95 K N -0.515 119.751 120.400 -0.224 0.000 2.442 95 K HA -0.096 4.226 4.320 0.002 0.000 0.199 95 K C 1.384 177.897 176.600 -0.145 0.000 1.044 95 K CA 1.475 57.663 56.287 -0.165 0.000 0.941 95 K CB -0.319 32.107 32.500 -0.124 0.000 0.759 95 K HN 0.751 nan 8.250 nan 0.000 0.472 96 T N -1.982 112.474 114.554 -0.163 0.000 3.085 96 T HA 0.178 4.529 4.350 0.002 0.000 0.264 96 T C 0.230 174.839 174.700 -0.151 0.000 1.019 96 T CA -0.549 61.464 62.100 -0.145 0.000 0.910 96 T CB 0.327 69.102 68.868 -0.155 0.000 1.059 96 T HN -0.205 nan 8.240 nan 0.000 0.542 97 K N 1.025 121.331 120.400 -0.156 0.000 2.281 97 K HA 0.703 5.025 4.320 0.002 0.000 0.242 97 K C -0.684 175.841 176.600 -0.126 0.000 0.971 97 K CA -0.827 55.387 56.287 -0.122 0.000 0.834 97 K CB 2.438 34.917 32.500 -0.035 0.000 1.181 97 K HN 0.250 nan 8.250 nan 0.000 0.435 98 I N 0.449 120.925 120.570 -0.157 0.000 2.785 98 I HA 0.379 4.550 4.170 0.002 0.000 0.302 98 I C -0.608 175.349 176.117 -0.267 0.000 1.069 98 I CA -1.298 59.860 61.300 -0.238 0.000 1.045 98 I CB 2.424 40.156 38.000 -0.447 0.000 1.236 98 I HN 0.039 nan 8.210 nan 0.000 0.429 99 V N 4.659 124.455 119.914 -0.197 0.000 2.383 99 V HA 0.261 4.383 4.120 0.002 0.000 0.264 99 V C -1.051 175.007 176.094 -0.060 0.000 1.001 99 V CA -0.613 61.585 62.300 -0.170 0.000 0.828 99 V CB 0.216 32.003 31.823 -0.061 0.000 1.069 99 V HN 0.382 nan 8.190 nan 0.000 0.451 100 Y N 2.719 123.001 120.300 -0.030 0.000 2.359 100 Y HA 0.498 5.049 4.550 0.002 0.000 0.330 100 Y C 0.064 175.922 175.900 -0.069 0.000 1.143 100 Y CA -1.138 56.980 58.100 0.031 0.000 1.318 100 Y CB 0.243 38.719 38.460 0.027 0.000 1.234 100 Y HN 0.426 nan 8.280 nan 0.000 0.522 101 F N 3.369 123.437 119.950 0.197 0.000 2.405 101 F HA 0.287 4.816 4.527 0.003 0.000 0.355 101 F C 0.993 176.856 175.800 0.106 0.000 1.121 101 F CA -0.370 57.705 58.000 0.126 0.000 1.112 101 F CB 1.164 40.215 39.000 0.086 0.000 1.126 101 F HN 0.548 nan 8.300 nan 0.000 0.481 102 M N 0.799 120.505 119.600 0.176 0.000 2.325 102 M HA 0.076 4.557 4.480 0.002 0.000 0.265 102 M C 0.529 176.904 176.300 0.125 0.000 1.094 102 M CA 0.769 56.146 55.300 0.127 0.000 1.161 102 M CB 0.072 32.724 32.600 0.087 0.000 1.358 102 M HN 0.613 nan 8.290 nan 0.000 0.446 103 T N -1.293 113.348 114.554 0.145 0.000 2.864 103 T HA 0.750 5.101 4.350 0.002 0.000 0.299 103 T C -0.833 173.950 174.700 0.139 0.000 1.166 103 T CA -0.881 61.291 62.100 0.119 0.000 1.007 103 T CB 2.334 71.252 68.868 0.085 0.000 1.219 103 T HN 0.092 nan 8.240 nan 0.000 0.506 104 I N 1.026 121.655 120.570 0.098 0.000 2.607 104 I HA 0.559 4.731 4.170 0.002 0.000 0.290 104 I C -1.423 174.727 176.117 0.055 0.000 1.129 104 I CA -0.684 60.665 61.300 0.082 0.000 1.042 104 I CB 2.368 40.406 38.000 0.065 0.000 1.242 104 I HN 0.775 nan 8.210 nan 0.000 0.421 105 D N 4.759 125.185 120.400 0.044 0.000 2.579 105 D HA 0.387 5.029 4.640 0.002 0.000 0.257 105 D C -0.994 175.312 176.300 0.009 0.000 1.176 105 D CA -0.612 53.405 54.000 0.029 0.000 0.914 105 D CB 1.085 41.904 40.800 0.033 0.000 1.431 105 D HN 0.292 nan 8.370 nan 0.000 0.454 106 K N -0.587 119.814 120.400 0.002 0.000 3.177 106 K HA -0.155 4.167 4.320 0.002 0.000 0.266 106 K C -0.503 176.066 176.600 -0.052 0.000 0.937 106 K CA 0.160 56.439 56.287 -0.014 0.000 0.702 106 K CB -2.384 30.114 32.500 -0.004 0.000 1.365 106 K HN 0.305 nan 8.250 nan 0.000 0.466 107 V N -0.092 119.772 119.914 -0.083 0.000 2.407 107 V HA 0.555 4.676 4.120 0.002 0.000 0.278 107 V C -0.126 175.806 176.094 -0.270 0.000 1.037 107 V CA -0.532 61.645 62.300 -0.206 0.000 0.900 107 V CB 1.219 32.898 31.823 -0.240 0.000 0.983 107 V HN 0.354 nan 8.190 nan 0.000 0.459 108 K N 5.803 125.997 120.400 -0.344 0.000 2.378 108 K HA 0.657 4.978 4.320 0.002 0.000 0.252 108 K C -1.413 174.964 176.600 -0.372 0.000 0.931 108 K CA -0.086 56.056 56.287 -0.241 0.000 0.794 108 K CB 2.057 34.506 32.500 -0.084 0.000 1.181 108 K HN 0.645 nan 8.250 nan 0.000 0.425 109 F N 1.985 121.967 119.950 0.054 0.000 2.444 109 F HA 0.455 4.983 4.527 0.003 0.000 0.342 109 F C 1.306 177.140 175.800 0.057 0.000 1.121 109 F CA -0.520 57.518 58.000 0.063 0.000 0.997 109 F CB 1.832 40.875 39.000 0.071 0.000 1.130 109 F HN 0.406 nan 8.300 nan 0.000 0.454 110 R N 2.101 122.727 120.500 0.211 0.000 2.194 110 R HA 0.437 4.778 4.340 0.002 0.000 0.194 110 R C -0.354 176.024 176.300 0.130 0.000 0.985 110 R CA 0.364 56.546 56.100 0.136 0.000 1.104 110 R CB 0.709 31.059 30.300 0.083 0.000 1.092 110 R HN 0.458 nan 8.270 nan 0.000 0.555 111 I N 2.657 123.314 120.570 0.145 0.000 2.533 111 I HA 0.312 4.483 4.170 0.002 0.000 0.290 111 I C -2.385 173.820 176.117 0.146 0.000 1.056 111 I CA -2.649 58.723 61.300 0.121 0.000 1.057 111 I CB 2.475 40.529 38.000 0.089 0.000 1.240 111 I HN -0.112 nan 8.210 nan 0.000 0.423 112 P HA 0.123 nan 4.420 nan 0.000 0.269 112 P C -0.752 176.640 177.300 0.154 0.000 1.209 112 P CA -0.125 63.064 63.100 0.147 0.000 0.776 112 P CB 1.237 33.018 31.700 0.136 0.000 0.876 113 V N 2.722 122.755 119.914 0.198 0.000 2.435 113 V HA 0.496 4.618 4.120 0.002 0.000 0.290 113 V C 0.832 177.065 176.094 0.232 0.000 1.030 113 V CA -0.078 62.336 62.300 0.190 0.000 0.881 113 V CB 1.306 33.264 31.823 0.225 0.000 0.983 113 V HN 0.902 nan 8.190 nan 0.000 0.445 114 T N 3.054 117.696 114.554 0.147 0.000 2.865 114 T HA 0.634 4.985 4.350 0.002 0.000 0.294 114 T C -3.142 171.577 174.700 0.031 0.000 1.119 114 T CA -2.586 59.587 62.100 0.122 0.000 1.007 114 T CB 2.106 71.018 68.868 0.072 0.000 1.225 114 T HN 0.324 nan 8.240 nan 0.000 0.515 115 P HA 0.302 nan 4.420 nan 0.000 0.262 115 P C 1.075 178.353 177.300 -0.036 0.000 1.182 115 P CA 1.648 64.683 63.100 -0.107 0.000 0.761 115 P CB 0.128 31.719 31.700 -0.180 0.000 0.795 116 G N 1.792 110.583 108.800 -0.016 0.000 2.218 116 G HA2 -0.160 3.801 3.960 0.002 0.000 0.216 116 G HA3 -0.160 3.801 3.960 0.002 0.000 0.216 116 G C -0.108 174.781 174.900 -0.018 0.000 0.994 116 G CA -0.396 44.696 45.100 -0.013 0.000 0.637 116 G HN 0.491 nan 8.290 nan 0.000 0.505 117 D N 0.089 120.475 120.400 -0.023 0.000 2.264 117 D HA 0.532 5.173 4.640 0.002 0.000 0.249 117 D C 0.545 176.810 176.300 -0.058 0.000 1.070 117 D CA -0.277 53.700 54.000 -0.037 0.000 0.912 117 D CB 1.056 41.838 40.800 -0.029 0.000 1.193 117 D HN 0.327 nan 8.370 nan 0.000 0.427 118 R N 2.309 122.766 120.500 -0.072 0.000 2.247 118 R HA 0.273 4.614 4.340 0.002 0.000 0.329 118 R C -0.971 175.258 176.300 -0.119 0.000 1.014 118 R CA -0.781 55.265 56.100 -0.090 0.000 0.907 118 R CB 0.097 30.300 30.300 -0.161 0.000 1.146 118 R HN 0.193 nan 8.270 nan 0.000 0.499 119 L N 4.129 125.261 121.223 -0.150 0.000 2.363 119 L HA 0.211 4.553 4.340 0.002 0.000 0.286 119 L C -0.318 176.312 176.870 -0.400 0.000 1.106 119 L CA 0.486 55.163 54.840 -0.271 0.000 0.859 119 L CB 0.805 42.645 42.059 -0.365 0.000 1.223 119 L HN 0.588 nan 8.230 nan 0.000 0.446 120 E N 4.326 124.368 120.200 -0.264 0.000 2.115 120 E HA 0.189 4.541 4.350 0.002 0.000 0.282 120 E C -1.367 175.128 176.600 -0.176 0.000 0.987 120 E CA -0.609 55.674 56.400 -0.196 0.000 0.797 120 E CB 0.536 30.214 29.700 -0.037 0.000 1.086 120 E HN 0.540 nan 8.360 nan 0.000 0.397 121 Y N 3.107 123.410 120.300 0.004 0.000 2.327 121 Y HA 0.204 4.756 4.550 0.002 0.000 0.336 121 Y C 0.266 176.093 175.900 -0.121 0.000 1.035 121 Y CA -0.574 57.529 58.100 0.005 0.000 1.165 121 Y CB 0.897 39.349 38.460 -0.013 0.000 1.181 121 Y HN 0.416 nan 8.280 nan 0.000 0.494 122 H N 5.564 124.741 119.070 0.177 0.000 2.762 122 H HA 0.432 4.990 4.556 0.002 0.000 0.310 122 H C -1.161 174.232 175.328 0.108 0.000 1.004 122 H CA -0.496 55.621 56.048 0.115 0.000 1.267 122 H CB 1.217 31.024 29.762 0.074 0.000 1.437 122 H HN 0.574 nan 8.280 nan 0.000 0.498 123 L N 3.072 124.393 121.223 0.163 0.000 2.370 123 L HA 0.345 4.687 4.340 0.002 0.000 0.266 123 L C -0.179 176.764 176.870 0.122 0.000 1.002 123 L CA -0.646 54.274 54.840 0.134 0.000 0.818 123 L CB 2.541 44.665 42.059 0.108 0.000 1.325 123 L HN 0.646 nan 8.230 nan 0.000 0.418 124 E N 1.011 121.282 120.200 0.118 0.000 2.367 124 E HA 0.609 4.961 4.350 0.002 0.000 0.273 124 E C -1.476 175.199 176.600 0.124 0.000 0.903 124 E CA -1.064 55.405 56.400 0.114 0.000 0.764 124 E CB 2.139 31.899 29.700 0.100 0.000 1.252 124 E HN 0.141 nan 8.360 nan 0.000 0.446 125 V N 3.187 123.184 119.914 0.140 0.000 2.508 125 V HA 0.016 4.137 4.120 0.002 0.000 0.281 125 V C 0.907 177.067 176.094 0.109 0.000 1.041 125 V CA 0.061 62.459 62.300 0.165 0.000 1.016 125 V CB 0.449 32.396 31.823 0.207 0.000 0.984 125 V HN 0.729 nan 8.190 nan 0.000 0.478 126 L N 3.531 124.814 121.223 0.100 0.000 2.463 126 L HA 0.351 4.692 4.340 0.002 0.000 0.219 126 L C 0.838 177.733 176.870 0.040 0.000 1.088 126 L CA 0.539 55.418 54.840 0.065 0.000 0.849 126 L CB 0.194 42.291 42.059 0.065 0.000 1.012 126 L HN 0.641 nan 8.230 nan 0.000 0.468 127 K N -0.497 119.927 120.400 0.040 0.000 2.600 127 K HA 0.193 4.514 4.320 0.002 0.000 0.262 127 K C -1.637 174.939 176.600 -0.039 0.000 0.935 127 K CA -0.590 55.694 56.287 -0.007 0.000 0.866 127 K CB 1.345 33.842 32.500 -0.006 0.000 1.354 127 K HN -0.038 nan 8.250 nan 0.000 0.419 128 H N 3.775 122.666 119.070 -0.298 0.000 3.108 128 H HA 0.352 4.909 4.556 0.003 0.000 0.329 128 H C -1.428 173.628 175.328 -0.454 0.000 0.978 128 H CA -0.875 54.818 56.048 -0.593 0.000 1.413 128 H CB 0.983 30.145 29.762 -1.000 0.000 1.670 128 H HN 0.257 nan 8.280 nan 0.000 0.512 129 K N 4.149 124.385 120.400 -0.274 0.000 2.604 129 K HA 0.290 4.611 4.320 0.002 0.000 0.247 129 K C 0.681 177.155 176.600 -0.210 0.000 0.956 129 K CA 0.222 56.333 56.287 -0.293 0.000 0.896 129 K CB 1.624 34.029 32.500 -0.158 0.000 1.131 129 K HN 1.037 nan 8.250 nan 0.000 0.440 130 G N 3.363 111.990 108.800 -0.288 0.000 2.565 130 G HA2 -0.351 3.610 3.960 0.002 0.000 0.295 130 G HA3 -0.351 3.610 3.960 0.002 0.000 0.295 130 G C 0.710 175.628 174.900 0.030 0.000 1.165 130 G CA 0.306 45.335 45.100 -0.119 0.000 0.977 130 G HN 0.475 nan 8.290 nan 0.000 0.546 131 M N 0.624 120.271 119.600 0.079 0.000 2.502 131 M HA 0.338 4.820 4.480 0.002 0.000 0.243 131 M C 0.787 177.217 176.300 0.218 0.000 1.130 131 M CA 0.517 55.923 55.300 0.178 0.000 1.055 131 M CB -0.204 32.477 32.600 0.134 0.000 1.457 131 M HN 0.306 nan 8.290 nan 0.000 0.488 132 I N 0.042 120.681 120.570 0.116 0.000 2.315 132 I HA 0.181 4.353 4.170 0.002 0.000 0.291 132 I C -0.962 175.192 176.117 0.063 0.000 1.006 132 I CA -0.602 60.767 61.300 0.115 0.000 1.265 132 I CB 0.062 38.094 38.000 0.053 0.000 1.387 132 I HN 0.168 nan 8.210 nan 0.000 0.475 133 W N 5.059 126.329 121.300 -0.051 0.000 2.587 133 W HA 0.537 5.199 4.660 0.003 0.000 0.324 133 W C 0.171 176.660 176.519 -0.050 0.000 1.040 133 W CA -0.516 56.779 57.345 -0.084 0.000 1.222 133 W CB 1.143 30.485 29.460 -0.197 0.000 1.381 133 W HN 0.409 nan 8.180 nan 0.000 0.483 134 Q N 2.759 122.670 119.800 0.186 0.000 2.327 134 Q HA 0.646 4.987 4.340 0.002 0.000 0.270 134 Q C -1.448 174.644 176.000 0.154 0.000 1.022 134 Q CA -0.380 55.507 55.803 0.138 0.000 0.773 134 Q CB 1.525 30.313 28.738 0.084 0.000 1.251 134 Q HN 0.405 nan 8.270 nan 0.000 0.457 135 V N 2.069 122.079 119.914 0.160 0.000 2.960 135 V HA 0.942 5.063 4.120 0.002 0.000 0.315 135 V C 0.222 176.390 176.094 0.123 0.000 1.087 135 V CA -0.490 61.901 62.300 0.151 0.000 0.982 135 V CB 2.025 33.948 31.823 0.166 0.000 1.039 135 V HN 0.863 nan 8.190 nan 0.000 0.437 136 G N -0.241 108.622 108.800 0.106 0.000 2.684 136 G HA2 0.859 4.820 3.960 0.002 0.000 0.290 136 G HA3 0.859 4.820 3.960 0.002 0.000 0.290 136 G C -0.503 174.451 174.900 0.089 0.000 1.425 136 G CA 0.053 45.205 45.100 0.086 0.000 0.822 136 G HN 1.372 nan 8.290 nan 0.000 0.482 137 G N -1.315 107.532 108.800 0.079 0.000 2.404 137 G HA2 0.699 4.660 3.960 0.002 0.000 0.253 137 G HA3 0.699 4.660 3.960 0.002 0.000 0.253 137 G C -0.443 174.510 174.900 0.088 0.000 1.253 137 G CA 1.036 46.194 45.100 0.096 0.000 0.917 137 G HN 1.889 nan 8.290 nan 0.000 0.480 138 T N -2.418 112.213 114.554 0.128 0.000 2.865 138 T HA 0.888 5.239 4.350 0.002 0.000 0.294 138 T C -0.395 174.418 174.700 0.189 0.000 1.119 138 T CA 0.199 62.365 62.100 0.110 0.000 1.007 138 T CB 1.712 70.608 68.868 0.047 0.000 1.225 138 T HN 2.200 nan 8.240 nan 0.000 0.515 139 A N 0.919 123.831 122.820 0.153 0.000 2.318 139 A HA 0.757 5.078 4.320 0.002 0.000 0.324 139 A C -0.523 177.122 177.584 0.101 0.000 1.170 139 A CA -0.748 51.387 52.037 0.163 0.000 0.810 139 A CB 1.028 20.134 19.000 0.178 0.000 1.198 139 A HN 0.792 nan 8.150 nan 0.000 0.484 140 Q N 0.633 120.489 119.800 0.093 0.000 2.372 140 Q HA 0.614 4.955 4.340 0.002 0.000 0.273 140 Q C -1.500 174.504 176.000 0.007 0.000 1.078 140 Q CA -0.775 55.056 55.803 0.046 0.000 0.806 140 Q CB 3.010 31.765 28.738 0.028 0.000 1.332 140 Q HN 0.477 nan 8.270 nan 0.000 0.435 141 V N 2.204 122.116 119.914 -0.003 0.000 2.376 141 V HA 0.159 4.281 4.120 0.002 0.000 0.287 141 V C -0.435 175.647 176.094 -0.021 0.000 1.015 141 V CA -0.333 61.954 62.300 -0.021 0.000 0.834 141 V CB 1.337 33.154 31.823 -0.009 0.000 1.001 141 V HN 0.987 nan 8.190 nan 0.000 0.428 142 D N 4.389 124.769 120.400 -0.035 0.000 2.723 142 D HA -0.156 4.485 4.640 0.002 0.000 0.236 142 D C 1.240 177.525 176.300 -0.025 0.000 1.138 142 D CA 1.861 55.841 54.000 -0.033 0.000 0.676 142 D CB -0.915 39.868 40.800 -0.028 0.000 1.069 142 D HN 1.372 nan 8.370 nan 0.000 0.430 143 G N -0.661 108.124 108.800 -0.025 0.000 2.199 143 G HA2 -0.359 3.603 3.960 0.002 0.000 0.254 143 G HA3 -0.359 3.603 3.960 0.002 0.000 0.254 143 G C 0.359 175.235 174.900 -0.039 0.000 0.982 143 G CA 0.592 45.671 45.100 -0.035 0.000 0.632 143 G HN 0.511 nan 8.290 nan 0.000 0.529 144 K N 0.298 120.683 120.400 -0.025 0.000 2.164 144 K HA 0.600 4.921 4.320 0.002 0.000 0.258 144 K C 0.073 176.667 176.600 -0.010 0.000 0.951 144 K CA -0.836 55.442 56.287 -0.016 0.000 0.844 144 K CB 2.693 35.193 32.500 -0.001 0.000 1.099 144 K HN -0.003 nan 8.250 nan 0.000 0.435 145 V N 3.937 123.845 119.914 -0.010 0.000 2.439 145 V HA -0.027 4.095 4.120 0.002 0.000 0.271 145 V C 1.125 177.239 176.094 0.033 0.000 1.040 145 V CA 0.058 62.360 62.300 0.002 0.000 1.002 145 V CB 0.898 32.716 31.823 -0.009 0.000 1.000 145 V HN 0.745 nan 8.190 nan 0.000 0.477 146 V N 2.319 122.268 119.914 0.058 0.000 3.565 146 V HA 0.774 4.895 4.120 0.002 0.000 0.260 146 V C 0.571 176.744 176.094 0.133 0.000 1.231 146 V CA 0.719 63.080 62.300 0.101 0.000 1.100 146 V CB 0.087 31.980 31.823 0.117 0.000 0.807 146 V HN 0.961 nan 8.190 nan 0.000 0.454 147 A N 0.759 123.625 122.820 0.077 0.000 2.599 147 A HA 0.713 5.034 4.320 0.002 0.000 0.294 147 A C -0.979 176.581 177.584 -0.039 0.000 1.055 147 A CA -0.246 51.782 52.037 -0.014 0.000 0.683 147 A CB 1.233 20.248 19.000 0.025 0.000 1.278 147 A HN 0.630 nan 8.150 nan 0.000 0.412 148 E N 0.480 120.607 120.200 -0.122 0.000 2.393 148 E HA 0.874 5.225 4.350 0.002 0.000 0.273 148 E C -0.573 175.961 176.600 -0.110 0.000 0.918 148 E CA -0.745 55.615 56.400 -0.066 0.000 0.773 148 E CB 2.322 31.997 29.700 -0.043 0.000 1.275 148 E HN 2.106 nan 8.360 nan 0.000 0.451 149 A N 1.292 124.085 122.820 -0.045 0.000 2.583 149 A HA 0.459 4.781 4.320 0.002 0.000 0.292 149 A C -1.638 175.954 177.584 0.013 0.000 1.045 149 A CA -0.827 51.186 52.037 -0.041 0.000 0.672 149 A CB 1.588 20.552 19.000 -0.060 0.000 1.283 149 A HN 0.634 nan 8.150 nan 0.000 0.419 150 E N -0.263 119.952 120.200 0.026 0.000 2.212 150 E HA 0.691 5.042 4.350 0.002 0.000 0.268 150 E C -1.641 175.012 176.600 0.088 0.000 0.902 150 E CA -0.635 55.800 56.400 0.058 0.000 0.779 150 E CB 2.028 31.758 29.700 0.050 0.000 1.172 150 E HN 0.453 nan 8.360 nan 0.000 0.409 151 L N 1.818 123.120 121.223 0.131 0.000 2.424 151 L HA 0.519 4.860 4.340 0.002 0.000 0.258 151 L C -0.782 176.206 176.870 0.196 0.000 0.995 151 L CA -0.671 54.293 54.840 0.207 0.000 0.821 151 L CB 1.793 44.043 42.059 0.319 0.000 1.383 151 L HN 0.307 nan 8.230 nan 0.000 0.410 152 K N 1.139 121.653 120.400 0.191 0.000 2.541 152 K HA 0.912 5.234 4.320 0.002 0.000 0.250 152 K C -1.515 175.070 176.600 -0.025 0.000 0.950 152 K CA -0.353 55.991 56.287 0.095 0.000 0.805 152 K CB 1.883 34.434 32.500 0.085 0.000 1.166 152 K HN 0.810 nan 8.250 nan 0.000 0.430 153 A N 4.146 126.852 122.820 -0.190 0.000 2.346 153 A HA 0.755 5.077 4.320 0.002 0.000 0.313 153 A C -1.259 176.249 177.584 -0.127 0.000 1.140 153 A CA -0.938 50.824 52.037 -0.458 0.000 0.826 153 A CB 1.595 19.919 19.000 -1.128 0.000 1.332 153 A HN 0.774 nan 8.150 nan 0.000 0.457 154 M N 1.845 121.386 119.600 -0.098 0.000 2.326 154 M HA 0.472 4.954 4.480 0.002 0.000 0.306 154 M C -1.747 174.523 176.300 -0.050 0.000 1.054 154 M CA -0.749 54.572 55.300 0.034 0.000 0.922 154 M CB 1.058 33.733 32.600 0.126 0.000 1.632 154 M HN 0.542 nan 8.290 nan 0.000 0.436 155 I N 3.795 124.388 120.570 0.040 0.000 2.365 155 I HA 0.644 4.815 4.170 0.002 0.000 0.291 155 I C 0.199 176.305 176.117 -0.017 0.000 1.004 155 I CA -0.177 61.129 61.300 0.009 0.000 1.311 155 I CB 0.519 38.613 38.000 0.157 0.000 1.401 155 I HN 0.822 nan 8.210 nan 0.000 0.491 156 A N 6.265 129.000 122.820 -0.140 0.000 2.552 156 A HA 0.643 4.964 4.320 0.002 0.000 0.288 156 A C -0.620 176.899 177.584 -0.109 0.000 1.193 156 A CA -0.648 51.311 52.037 -0.129 0.000 0.713 156 A CB 1.483 20.323 19.000 -0.267 0.000 1.305 156 A HN 0.560 nan 8.150 nan 0.000 0.424 157 E N 1.165 121.330 120.200 -0.057 0.000 2.259 157 E HA 0.224 4.576 4.350 0.002 0.000 0.281 157 E C 0.065 176.632 176.600 -0.056 0.000 1.027 157 E CA -0.241 56.128 56.400 -0.051 0.000 0.838 157 E CB 1.299 30.990 29.700 -0.016 0.000 1.066 157 E HN 0.554 nan 8.360 nan 0.000 0.401 158 R N 1.822 122.279 120.500 -0.072 0.000 2.919 158 R HA 0.062 4.404 4.340 0.002 0.000 0.284 158 R C 0.131 176.422 176.300 -0.015 0.000 1.104 158 R CA 0.376 56.447 56.100 -0.049 0.000 1.207 158 R CB 0.612 30.871 30.300 -0.067 0.000 1.162 158 R HN 0.537 nan 8.270 nan 0.000 0.561 159 E N 0.000 120.200 120.200 0.001 0.000 2.725 159 E HA 0.000 4.351 4.350 0.002 0.000 0.291 159 E CA 0.000 56.404 56.400 0.007 0.000 0.976 159 E CB 0.000 29.719 29.700 0.032 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440