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 1hxe_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.049 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 V N 5.896 125.845 119.914 0.057 0.000 2.370 17 V HA 0.496 4.582 4.120 -0.057 0.000 0.283 17 V C 0.729 176.857 176.094 0.058 0.000 1.023 17 V CA -0.329 62.003 62.300 0.053 0.000 0.857 17 V CB 1.226 33.081 31.823 0.054 0.000 0.985 17 V HN 0.848 nan 8.190 nan 0.000 0.443 18 E N 1.934 122.162 120.200 0.046 0.000 2.694 18 E HA -0.161 4.154 4.350 -0.057 0.000 0.272 18 E C 0.556 177.186 176.600 0.049 0.000 1.040 18 E CA 0.924 57.349 56.400 0.043 0.000 0.809 18 E CB -1.071 28.657 29.700 0.047 0.000 1.389 18 E HN 0.979 nan 8.360 nan 0.000 0.413 19 G N -0.057 108.769 108.800 0.043 0.000 2.702 19 G HA2 0.731 4.657 3.960 -0.057 0.000 0.254 19 G HA3 0.731 4.657 3.960 -0.057 0.000 0.254 19 G C -0.033 174.881 174.900 0.024 0.000 1.380 19 G CA 0.397 45.519 45.100 0.038 0.000 1.042 19 G HN 0.353 nan 8.290 nan 0.000 0.557 20 S N -1.436 114.271 115.700 0.012 0.000 2.638 20 S HA 0.481 4.917 4.470 -0.057 0.000 0.274 20 S C -1.711 172.889 174.600 0.001 0.000 1.157 20 S CA -0.878 57.329 58.200 0.011 0.000 0.826 20 S CB 2.033 65.243 63.200 0.016 0.000 1.139 20 S HN 0.361 nan 8.310 nan 0.000 0.474 21 D N 1.693 122.101 120.400 0.013 0.000 2.383 21 D HA 0.486 5.091 4.640 -0.057 0.000 0.252 21 D C 0.522 176.843 176.300 0.034 0.000 1.166 21 D CA 0.389 54.403 54.000 0.023 0.000 0.879 21 D CB 1.190 42.023 40.800 0.055 0.000 1.164 21 D HN 0.843 nan 8.370 nan 0.000 0.462 22 A N 3.485 126.324 122.820 0.032 0.000 2.483 22 A HA 0.070 4.355 4.320 -0.057 0.000 0.238 22 A C 0.636 178.291 177.584 0.118 0.000 1.070 22 A CA -0.164 51.894 52.037 0.035 0.000 0.770 22 A CB 0.259 19.256 19.000 -0.005 0.000 1.008 22 A HN 0.524 nan 8.150 nan 0.000 0.497 23 E N 1.028 121.234 120.200 0.009 0.000 2.392 23 E HA 0.185 4.500 4.350 -0.057 0.000 0.259 23 E C -0.137 176.385 176.600 -0.130 0.000 1.108 23 E CA -0.572 55.798 56.400 -0.050 0.000 0.916 23 E CB 0.501 30.163 29.700 -0.062 0.000 0.989 23 E HN 0.471 nan 8.360 nan 0.000 0.432 24 I N 1.407 121.849 120.570 -0.212 0.000 2.648 24 I HA -0.020 4.116 4.170 -0.057 0.000 0.284 24 I C 1.524 177.580 176.117 -0.101 0.000 1.153 24 I CA 0.898 62.055 61.300 -0.239 0.000 1.426 24 I CB -0.261 37.621 38.000 -0.197 0.000 1.381 24 I HN 0.925 nan 8.210 nan 0.000 0.571 25 G N 5.240 114.017 108.800 -0.039 0.000 2.168 25 G HA2 -0.332 3.594 3.960 -0.057 0.000 0.257 25 G HA3 -0.332 3.594 3.960 -0.057 0.000 0.257 25 G C 0.977 175.735 174.900 -0.237 0.000 0.997 25 G CA 0.657 45.696 45.100 -0.102 0.000 0.708 25 G HN 0.637 nan 8.290 nan 0.000 0.520 26 M N -0.171 119.282 119.600 -0.245 0.000 2.319 26 M HA 0.103 4.549 4.480 -0.057 0.000 0.265 26 M C 0.599 176.541 176.300 -0.598 0.000 1.068 26 M CA 1.692 56.790 55.300 -0.336 0.000 1.118 26 M CB 0.211 32.673 32.600 -0.229 0.000 1.395 26 M HN 0.211 nan 8.290 nan 0.000 0.435 27 S N 0.489 115.778 115.700 -0.684 0.000 2.216 27 S HA 0.293 4.728 4.470 -0.057 0.000 0.156 27 S C -2.176 171.826 174.600 -0.998 0.000 1.665 27 S CA -0.986 56.547 58.200 -1.111 0.000 1.262 27 S CB 0.979 63.768 63.200 -0.685 0.000 1.207 27 S HN 0.181 nan 8.310 nan 0.000 0.427 28 P HA 0.019 nan 4.420 nan 0.000 0.233 28 P C 0.714 177.844 177.300 -0.283 0.000 1.167 28 P CA 0.468 63.282 63.100 -0.476 0.000 0.770 28 P CB -0.239 31.289 31.700 -0.287 0.000 0.837 29 W N -1.024 120.252 121.300 -0.039 0.000 3.003 29 W HA 0.329 4.960 4.660 -0.049 0.000 0.257 29 W C 0.558 177.089 176.519 0.020 0.000 1.308 29 W CA -0.431 56.898 57.345 -0.028 0.000 1.529 29 W CB -1.489 27.943 29.460 -0.048 0.000 1.115 29 W HN -0.170 nan 8.180 nan 0.000 0.659 30 Q N 2.420 122.226 119.800 0.008 0.000 2.263 30 Q HA 0.250 4.556 4.340 -0.057 0.000 0.270 30 Q C -0.744 175.366 176.000 0.184 0.000 1.104 30 Q CA 0.241 56.084 55.803 0.068 0.000 0.909 30 Q CB 0.565 29.234 28.738 -0.115 0.000 1.214 30 Q HN 0.127 nan 8.270 nan 0.000 0.400 31 V N 5.696 125.757 119.914 0.246 0.000 2.581 31 V HA 0.443 4.529 4.120 -0.057 0.000 0.303 31 V C -0.104 176.211 176.094 0.369 0.000 1.041 31 V CA -0.911 61.553 62.300 0.272 0.000 0.907 31 V CB 1.714 33.667 31.823 0.217 0.000 0.994 31 V HN 0.927 nan 8.190 nan 0.000 0.442 32 M N 4.896 124.686 119.600 0.316 0.000 2.238 32 M HA 0.536 4.982 4.480 -0.057 0.000 0.350 32 M C -1.384 175.036 176.300 0.200 0.000 1.138 32 M CA -0.369 55.087 55.300 0.261 0.000 1.040 32 M CB 1.068 33.616 32.600 -0.086 0.000 1.639 32 M HN 0.591 nan 8.290 nan 0.000 0.451 33 L N 5.869 127.221 121.223 0.216 0.000 2.257 33 L HA 0.476 4.782 4.340 -0.057 0.000 0.290 33 L C -1.660 175.339 176.870 0.215 0.000 1.044 33 L CA -0.334 54.616 54.840 0.182 0.000 0.810 33 L CB 0.718 42.863 42.059 0.143 0.000 1.193 33 L HN 0.768 nan 8.230 nan 0.000 0.425 34 F N 4.801 124.763 119.950 0.020 0.000 2.540 34 F HA 0.494 4.999 4.527 -0.037 0.000 0.317 34 F C 0.244 176.045 175.800 0.002 0.000 1.104 34 F CA -0.643 57.357 58.000 -0.001 0.000 0.913 34 F CB 1.500 40.487 39.000 -0.022 0.000 1.170 34 F HN 0.401 nan 8.300 nan 0.000 0.450 35 R N 1.708 121.923 120.500 -0.475 0.000 2.584 35 R HA 0.418 4.724 4.340 -0.057 0.000 0.253 35 R C -0.351 175.707 176.300 -0.403 0.000 1.251 35 R CA -0.557 55.337 56.100 -0.342 0.000 1.129 35 R CB 0.934 31.064 30.300 -0.283 0.000 1.239 35 R HN 0.680 nan 8.270 nan 0.000 0.595 36 S N 1.894 117.545 115.700 -0.080 0.000 2.481 36 S HA 0.144 4.579 4.470 -0.057 0.000 0.282 36 S C -2.051 172.502 174.600 -0.079 0.000 1.243 36 S CA -1.180 56.977 58.200 -0.071 0.000 1.078 36 S CB 0.484 63.661 63.200 -0.039 0.000 0.916 36 S HN 0.317 nan 8.310 nan 0.000 0.495 37 P HA 0.130 nan 4.420 nan 0.000 0.271 37 P C -0.764 176.427 177.300 -0.182 0.000 1.218 37 P CA -0.372 62.670 63.100 -0.098 0.000 0.780 37 P CB 0.356 32.009 31.700 -0.079 0.000 0.901 38 Q N 1.857 121.550 119.800 -0.178 0.000 2.388 38 Q HA 0.074 4.380 4.340 -0.057 0.000 0.246 38 Q C -0.249 175.436 176.000 -0.525 0.000 1.246 38 Q CA 0.475 56.066 55.803 -0.354 0.000 0.895 38 Q CB -0.165 28.595 28.738 0.036 0.000 1.510 38 Q HN 0.473 nan 8.270 nan 0.000 0.503 39 E N 1.051 120.765 120.200 -0.810 0.000 2.393 39 E HA 0.430 4.745 4.350 -0.057 0.000 0.273 39 E C -1.378 174.883 176.600 -0.565 0.000 0.918 39 E CA -1.118 54.974 56.400 -0.513 0.000 0.773 39 E CB 1.176 30.740 29.700 -0.226 0.000 1.275 39 E HN 0.210 nan 8.360 nan 0.000 0.451 40 L N 1.874 123.016 121.223 -0.134 0.000 2.360 40 L HA 0.169 4.475 4.340 -0.057 0.000 0.276 40 L C -0.393 176.486 176.870 0.014 0.000 1.121 40 L CA 0.005 54.877 54.840 0.053 0.000 0.845 40 L CB 0.445 42.592 42.059 0.146 0.000 1.143 40 L HN 0.748 nan 8.230 nan 0.000 0.452 41 L N 4.470 125.714 121.223 0.035 0.000 2.185 41 L HA 0.281 4.587 4.340 -0.057 0.000 0.198 41 L C 0.389 177.309 176.870 0.085 0.000 1.079 41 L CA 1.024 55.886 54.840 0.037 0.000 0.780 41 L CB 0.111 42.181 42.059 0.018 0.000 0.955 41 L HN 0.776 nan 8.230 nan 0.000 0.462 42 c N -3.177 115.494 118.600 0.120 0.000 3.284 42 c HA 0.652 5.188 4.570 -0.057 0.000 0.348 42 c C 0.313 174.526 174.090 0.204 0.000 1.448 42 c CA -0.893 55.521 56.329 0.140 0.000 1.223 42 c CB 0.840 43.392 42.510 0.071 0.000 1.588 42 c HN 0.440 nan 8.230 nan 0.000 0.451 43 G N -0.028 108.893 108.800 0.202 0.000 2.531 43 G HA2 0.883 4.809 3.960 -0.057 0.000 0.313 43 G HA3 0.883 4.809 3.960 -0.057 0.000 0.313 43 G C -0.690 174.324 174.900 0.190 0.000 1.238 43 G CA 0.422 45.663 45.100 0.235 0.000 0.994 43 G HN 1.692 nan 8.290 nan 0.000 0.493 44 A N -0.994 121.946 122.820 0.201 0.000 2.511 44 A HA 0.829 5.115 4.320 -0.057 0.000 0.293 44 A C -0.409 177.301 177.584 0.211 0.000 1.098 44 A CA 0.160 52.309 52.037 0.187 0.000 0.643 44 A CB 0.912 20.020 19.000 0.180 0.000 1.302 44 A HN 2.072 nan 8.150 nan 0.000 0.446 45 S N -0.397 115.429 115.700 0.210 0.000 2.595 45 S HA 0.763 5.198 4.470 -0.057 0.000 0.281 45 S C -1.070 173.657 174.600 0.212 0.000 1.117 45 S CA -0.696 57.648 58.200 0.239 0.000 0.873 45 S CB 1.584 64.922 63.200 0.230 0.000 1.108 45 S HN 1.254 nan 8.310 nan 0.000 0.477 46 L N 2.972 124.333 121.223 0.229 0.000 2.264 46 L HA 0.503 4.809 4.340 -0.057 0.000 0.289 46 L C 0.356 177.303 176.870 0.128 0.000 1.044 46 L CA -0.753 54.198 54.840 0.184 0.000 0.807 46 L CB 0.990 43.152 42.059 0.171 0.000 1.192 46 L HN 0.992 nan 8.230 nan 0.000 0.425 47 I N 0.689 121.332 120.570 0.122 0.000 4.070 47 I HA 0.275 4.411 4.170 -0.057 0.000 0.328 47 I C 0.634 176.797 176.117 0.078 0.000 1.298 47 I CA -0.010 61.328 61.300 0.065 0.000 1.173 47 I CB 0.875 38.912 38.000 0.063 0.000 1.051 47 I HN 0.483 nan 8.210 nan 0.000 0.409 48 S N 0.974 116.770 115.700 0.160 0.000 2.800 48 S HA 0.211 4.647 4.470 -0.057 0.000 0.293 48 S C -0.602 174.193 174.600 0.325 0.000 1.209 48 S CA 0.172 58.511 58.200 0.231 0.000 0.884 48 S CB 1.123 64.520 63.200 0.328 0.000 1.244 48 S HN 0.443 nan 8.310 nan 0.000 0.540 49 D N -0.032 120.586 120.400 0.363 0.000 2.350 49 D HA 0.150 4.756 4.640 -0.057 0.000 0.213 49 D C 1.015 177.395 176.300 0.134 0.000 1.031 49 D CA 0.311 54.497 54.000 0.311 0.000 0.861 49 D CB -0.041 40.816 40.800 0.094 0.000 0.926 49 D HN 0.422 nan 8.370 nan 0.000 0.520 50 R N -1.766 118.788 120.500 0.090 0.000 2.521 50 R HA 0.249 4.555 4.340 -0.057 0.000 0.289 50 R C -0.538 175.615 176.300 -0.244 0.000 0.936 50 R CA -0.378 55.645 56.100 -0.129 0.000 1.089 50 R CB 0.492 30.593 30.300 -0.332 0.000 1.348 50 R HN 0.018 nan 8.270 nan 0.000 0.536 51 W N 0.870 122.214 121.300 0.075 0.000 2.587 51 W HA 0.537 5.163 4.660 -0.057 0.000 0.324 51 W C -0.580 175.988 176.519 0.081 0.000 1.040 51 W CA -0.764 56.618 57.345 0.063 0.000 1.222 51 W CB 1.771 31.245 29.460 0.023 0.000 1.381 51 W HN -0.336 nan 8.180 nan 0.000 0.483 52 V N 4.724 124.854 119.914 0.360 0.000 2.604 52 V HA 0.450 4.535 4.120 -0.057 0.000 0.305 52 V C -0.973 175.276 176.094 0.258 0.000 1.043 52 V CA -1.086 61.368 62.300 0.258 0.000 0.888 52 V CB 1.732 33.677 31.823 0.203 0.000 0.995 52 V HN 0.319 nan 8.190 nan 0.000 0.429 53 L N 4.254 125.604 121.223 0.212 0.000 2.313 53 L HA 0.850 5.155 4.340 -0.057 0.000 0.283 53 L C -0.107 176.871 176.870 0.180 0.000 1.013 53 L CA 0.840 55.798 54.840 0.196 0.000 0.816 53 L CB 1.748 43.907 42.059 0.167 0.000 1.236 53 L HN 0.844 nan 8.230 nan 0.000 0.419 54 T N 2.959 117.613 114.554 0.167 0.000 2.754 54 T HA 0.820 5.136 4.350 -0.057 0.000 0.296 54 T C -1.175 173.573 174.700 0.079 0.000 1.205 54 T CA -0.077 62.094 62.100 0.119 0.000 1.009 54 T CB 1.336 70.264 68.868 0.099 0.000 1.368 54 T HN 0.806 nan 8.240 nan 0.000 0.509 55 A N 0.713 123.532 122.820 -0.002 0.000 2.354 55 A HA 0.680 4.966 4.320 -0.057 0.000 0.269 55 A C 1.471 178.946 177.584 -0.183 0.000 1.109 55 A CA 0.268 52.265 52.037 -0.067 0.000 0.800 55 A CB 0.145 19.073 19.000 -0.119 0.000 1.045 55 A HN 1.151 nan 8.150 nan 0.000 0.489 56 A N 1.357 124.020 122.820 -0.260 0.000 2.019 56 A HA -0.133 4.153 4.320 -0.057 0.000 0.219 56 A C 1.721 179.073 177.584 -0.387 0.000 1.164 56 A CA 1.654 53.410 52.037 -0.468 0.000 0.644 56 A CB -0.902 17.481 19.000 -1.030 0.000 0.805 56 A HN 1.069 nan 8.150 nan 0.000 0.449 57 H N -2.045 116.937 119.070 -0.147 0.000 2.546 57 H HA -0.032 4.489 4.556 -0.057 0.000 0.277 57 H C 1.762 177.122 175.328 0.053 0.000 1.004 57 H CA 1.239 57.332 56.048 0.075 0.000 1.231 57 H CB -0.839 29.038 29.762 0.191 0.000 1.382 57 H HN 0.413 nan 8.280 nan 0.000 0.580 58 c N 1.153 119.503 118.600 -0.416 0.000 2.450 58 c HA 0.188 4.724 4.570 -0.057 0.000 0.279 58 c C 1.604 175.649 174.090 -0.075 0.000 1.335 58 c CA -0.136 56.061 56.329 -0.219 0.000 1.749 58 c CB -0.547 41.839 42.510 -0.206 0.000 1.963 58 c HN 0.341 nan 8.230 nan 0.000 0.501 59 L N -0.312 120.868 121.223 -0.072 0.000 2.400 59 L HA 0.374 4.679 4.340 -0.057 0.000 0.264 59 L C 0.503 177.364 176.870 -0.014 0.000 1.061 59 L CA -0.105 54.719 54.840 -0.028 0.000 0.799 59 L CB 0.539 42.589 42.059 -0.015 0.000 1.240 59 L HN -0.052 nan 8.230 nan 0.000 0.461 60 T N -0.930 113.617 114.554 -0.011 0.000 2.897 60 T HA 0.120 4.436 4.350 -0.057 0.000 0.278 60 T C 1.051 175.749 174.700 -0.004 0.000 0.981 60 T CA -0.597 61.497 62.100 -0.010 0.000 0.973 60 T CB 1.077 69.936 68.868 -0.014 0.000 1.092 60 T HN 0.559 nan 8.240 nan 0.000 0.543 61 E N 1.048 121.244 120.200 -0.008 0.000 2.153 61 E HA -0.135 4.180 4.350 -0.057 0.000 0.194 61 E C 1.117 177.717 176.600 0.000 0.000 0.988 61 E CA 1.125 57.523 56.400 -0.004 0.000 0.811 61 E CB -0.133 29.556 29.700 -0.017 0.000 0.746 61 E HN 0.369 nan 8.360 nan 0.000 0.466 62 N N 0.663 119.360 118.700 -0.004 0.000 2.336 62 N HA -0.029 4.676 4.740 -0.057 0.000 0.189 62 N C 0.558 176.067 175.510 -0.001 0.000 1.113 62 N CA 0.389 53.437 53.050 -0.002 0.000 0.858 62 N CB 0.304 38.787 38.487 -0.007 0.000 0.970 62 N HN 0.070 nan 8.380 nan 0.000 0.471 63 D N -0.627 119.772 120.400 -0.002 0.000 2.333 63 D HA 0.145 4.751 4.640 -0.057 0.000 0.208 63 D C -0.168 176.131 176.300 -0.003 0.000 0.984 63 D CA 0.622 54.617 54.000 -0.008 0.000 0.873 63 D CB 0.466 41.258 40.800 -0.014 0.000 0.935 63 D HN 0.159 nan 8.370 nan 0.000 0.521 64 L N -0.949 120.283 121.223 0.016 0.000 2.322 64 L HA 0.555 4.860 4.340 -0.057 0.000 0.252 64 L C -1.129 175.783 176.870 0.070 0.000 1.055 64 L CA -1.111 53.752 54.840 0.038 0.000 0.849 64 L CB 1.293 43.376 42.059 0.040 0.000 1.446 64 L HN -0.341 nan 8.230 nan 0.000 0.416 65 L N 0.811 122.105 121.223 0.118 0.000 2.386 65 L HA 0.620 4.925 4.340 -0.057 0.000 0.271 65 L C -0.646 176.312 176.870 0.147 0.000 0.993 65 L CA -0.426 54.496 54.840 0.136 0.000 0.819 65 L CB 2.182 44.356 42.059 0.191 0.000 1.294 65 L HN 0.262 nan 8.230 nan 0.000 0.414 66 V N 4.535 124.514 119.914 0.108 0.000 2.383 66 V HA 0.479 4.564 4.120 -0.057 0.000 0.275 66 V C 0.037 176.178 176.094 0.079 0.000 1.036 66 V CA -0.601 61.763 62.300 0.106 0.000 0.889 66 V CB 1.094 32.975 31.823 0.098 0.000 0.985 66 V HN 0.604 nan 8.190 nan 0.000 0.459 67 R N 6.379 126.916 120.500 0.061 0.000 2.320 67 R HA 0.618 4.923 4.340 -0.057 0.000 0.319 67 R C -0.937 175.391 176.300 0.046 0.000 0.969 67 R CA -0.409 55.695 56.100 0.006 0.000 0.857 67 R CB 1.423 31.657 30.300 -0.110 0.000 1.160 67 R HN 0.593 nan 8.270 nan 0.000 0.491 68 I N 0.406 121.013 120.570 0.061 0.000 2.525 68 I HA 0.484 4.620 4.170 -0.057 0.000 0.301 68 I C 1.045 177.209 176.117 0.080 0.000 0.992 68 I CA -0.685 60.675 61.300 0.100 0.000 1.162 68 I CB 1.830 39.903 38.000 0.121 0.000 1.332 68 I HN 0.887 nan 8.210 nan 0.000 0.458 69 G N 3.600 112.466 108.800 0.109 0.000 2.141 69 G HA2 -0.197 3.728 3.960 -0.057 0.000 0.231 69 G HA3 -0.197 3.728 3.960 -0.057 0.000 0.231 69 G C 0.053 174.988 174.900 0.058 0.000 0.984 69 G CA -0.446 44.717 45.100 0.104 0.000 0.660 69 G HN 0.630 nan 8.290 nan 0.000 0.525 70 K N -0.960 119.505 120.400 0.107 0.000 2.098 70 K HA 0.604 4.889 4.320 -0.057 0.000 0.261 70 K C 0.675 177.471 176.600 0.327 0.000 0.987 70 K CA -0.526 55.827 56.287 0.109 0.000 0.916 70 K CB 1.408 33.886 32.500 -0.037 0.000 1.039 70 K HN 0.266 nan 8.250 nan 0.000 0.455 71 H N -0.221 118.930 119.070 0.135 0.000 2.381 71 H HA 0.132 4.642 4.556 -0.077 0.000 0.252 71 H C 0.133 175.633 175.328 0.287 0.000 0.920 71 H CA 0.342 56.507 56.048 0.195 0.000 1.100 71 H CB 0.570 30.350 29.762 0.030 0.000 1.435 71 H HN 0.463 nan 8.280 nan 0.000 0.454 72 S N 0.469 116.162 115.700 -0.011 0.000 2.548 72 S HA 0.141 4.577 4.470 -0.057 0.000 0.277 72 S C 1.427 175.857 174.600 -0.283 0.000 1.315 72 S CA -0.323 57.819 58.200 -0.098 0.000 1.050 72 S CB 0.922 64.076 63.200 -0.077 0.000 0.918 72 S HN 0.534 nan 8.310 nan 0.000 0.497 73 R N 1.955 122.278 120.500 -0.294 0.000 2.062 73 R HA -0.066 4.239 4.340 -0.057 0.000 0.231 73 R C 2.028 178.094 176.300 -0.389 0.000 1.136 73 R CA 2.270 58.041 56.100 -0.548 0.000 0.948 73 R CB -0.575 29.618 30.300 -0.179 0.000 0.845 73 R HN 0.827 nan 8.270 nan 0.000 0.430 74 T N -1.904 112.529 114.554 -0.202 0.000 3.000 74 T HA 0.269 4.585 4.350 -0.057 0.000 0.248 74 T C 0.584 175.222 174.700 -0.105 0.000 1.034 74 T CA -0.565 61.461 62.100 -0.124 0.000 1.060 74 T CB 0.162 69.004 68.868 -0.043 0.000 0.983 74 T HN -0.061 nan 8.240 nan 0.000 0.482 75 R N 0.946 121.388 120.500 -0.097 0.000 2.707 75 R HA 0.476 4.782 4.340 -0.057 0.000 0.270 75 R C 0.020 176.283 176.300 -0.061 0.000 1.083 75 R CA -1.047 55.022 56.100 -0.053 0.000 1.182 75 R CB -0.106 30.166 30.300 -0.047 0.000 1.084 75 R HN 0.443 nan 8.270 nan 0.000 0.528 76 Y N 0.359 120.575 120.300 -0.140 0.000 2.956 76 Y HA 0.509 5.026 4.550 -0.055 0.000 0.418 76 Y C -0.260 175.566 175.900 -0.123 0.000 1.266 76 Y CA -0.655 57.351 58.100 -0.157 0.000 1.522 76 Y CB 0.810 39.191 38.460 -0.131 0.000 1.524 76 Y HN 0.469 nan 8.280 nan 0.000 0.799 77 R N 0.826 121.022 120.500 -0.506 0.000 2.536 77 R HA 0.230 4.535 4.340 -0.057 0.000 0.269 77 R C -0.722 175.455 176.300 -0.206 0.000 1.113 77 R CA 0.210 56.111 56.100 -0.332 0.000 0.948 77 R CB 0.522 30.799 30.300 -0.038 0.000 1.237 77 R HN 0.973 nan 8.270 nan 0.000 0.441 78 N N 1.605 120.215 118.700 -0.150 0.000 2.955 78 N HA -0.270 4.435 4.740 -0.057 0.000 0.230 78 N C 0.500 175.944 175.510 -0.109 0.000 0.891 78 N CA 1.503 54.501 53.050 -0.087 0.000 1.002 78 N CB -0.701 37.750 38.487 -0.060 0.000 1.063 78 N HN 0.467 nan 8.380 nan 0.000 0.601 79 I N 0.838 121.286 120.570 -0.203 0.000 3.196 79 I HA 0.000 4.136 4.170 -0.057 0.000 0.248 79 I C 1.185 177.212 176.117 -0.149 0.000 1.105 79 I CA 0.044 61.205 61.300 -0.232 0.000 1.482 79 I CB -0.029 37.696 38.000 -0.459 0.000 1.400 79 I HN 0.160 nan 8.210 nan 0.000 0.464 80 E N 2.714 122.778 120.200 -0.226 0.000 2.373 80 E HA 0.222 4.538 4.350 -0.057 0.000 0.263 80 E C -0.821 175.711 176.600 -0.113 0.000 1.073 80 E CA -0.398 55.904 56.400 -0.162 0.000 0.894 80 E CB 0.924 30.476 29.700 -0.248 0.000 1.008 80 E HN -0.044 nan 8.360 nan 0.000 0.420 81 K N 2.830 123.213 120.400 -0.029 0.000 2.376 81 K HA 0.428 4.713 4.320 -0.057 0.000 0.257 81 K C -0.916 175.701 176.600 0.029 0.000 0.939 81 K CA -0.398 55.899 56.287 0.016 0.000 0.809 81 K CB 1.529 34.057 32.500 0.048 0.000 1.121 81 K HN 0.486 nan 8.250 nan 0.000 0.425 82 I N 2.646 123.244 120.570 0.047 0.000 2.331 82 I HA 0.341 4.477 4.170 -0.057 0.000 0.292 82 I C -0.210 175.936 176.117 0.049 0.000 0.998 82 I CA -0.376 60.954 61.300 0.050 0.000 1.267 82 I CB 1.455 39.500 38.000 0.074 0.000 1.386 82 I HN 0.518 nan 8.210 nan 0.000 0.476 83 S N 6.330 122.059 115.700 0.049 0.000 2.709 83 S HA 0.687 5.123 4.470 -0.057 0.000 0.302 83 S C -0.532 174.091 174.600 0.039 0.000 1.127 83 S CA -0.999 57.224 58.200 0.039 0.000 0.905 83 S CB 2.408 65.628 63.200 0.033 0.000 1.151 83 S HN 0.467 nan 8.310 nan 0.000 0.510 84 M N 1.663 121.276 119.600 0.023 0.000 2.436 84 M HA 0.469 4.914 4.480 -0.057 0.000 0.331 84 M C -1.197 175.105 176.300 0.003 0.000 1.135 84 M CA -0.560 54.749 55.300 0.016 0.000 0.987 84 M CB 1.251 33.856 32.600 0.007 0.000 1.687 84 M HN 0.400 nan 8.290 nan 0.000 0.445 85 L N 1.737 122.965 121.223 0.009 0.000 2.349 85 L HA 0.240 4.545 4.340 -0.057 0.000 0.275 85 L C 1.108 177.966 176.870 -0.020 0.000 1.115 85 L CA 0.038 54.879 54.840 0.001 0.000 0.820 85 L CB 0.801 42.873 42.059 0.022 0.000 1.135 85 L HN 0.870 nan 8.230 nan 0.000 0.445 86 E N 1.812 121.986 120.200 -0.043 0.000 2.340 86 E HA 0.064 4.380 4.350 -0.057 0.000 0.198 86 E C 0.004 176.581 176.600 -0.039 0.000 0.961 86 E CA 0.372 56.743 56.400 -0.047 0.000 0.905 86 E CB 0.835 30.492 29.700 -0.072 0.000 0.884 86 E HN 0.377 nan 8.360 nan 0.000 0.491 87 K N 0.432 120.817 120.400 -0.025 0.000 2.622 87 K HA 0.351 4.637 4.320 -0.057 0.000 0.273 87 K C -1.737 174.861 176.600 -0.004 0.000 0.957 87 K CA -0.497 55.753 56.287 -0.061 0.000 0.861 87 K CB 1.336 33.809 32.500 -0.044 0.000 1.405 87 K HN 0.033 nan 8.250 nan 0.000 0.406 88 I N 3.010 123.511 120.570 -0.114 0.000 2.474 88 I HA 0.421 4.556 4.170 -0.057 0.000 0.294 88 I C -1.006 175.053 176.117 -0.096 0.000 1.005 88 I CA -1.013 60.306 61.300 0.032 0.000 1.113 88 I CB 1.405 39.430 38.000 0.042 0.000 1.289 88 I HN 0.417 nan 8.210 nan 0.000 0.436 89 Y N 5.665 126.108 120.300 0.239 0.000 2.338 89 Y HA 0.524 5.039 4.550 -0.058 0.000 0.333 89 Y C -0.018 176.104 175.900 0.371 0.000 0.968 89 Y CA -0.833 57.448 58.100 0.302 0.000 1.123 89 Y CB 1.494 40.154 38.460 0.334 0.000 1.165 89 Y HN 0.231 nan 8.280 nan 0.000 0.452 90 I N 2.541 123.351 120.570 0.400 0.000 2.577 90 I HA 0.195 4.331 4.170 -0.057 0.000 0.305 90 I C 0.350 176.534 176.117 0.111 0.000 0.986 90 I CA -0.843 60.586 61.300 0.214 0.000 1.189 90 I CB 1.291 39.372 38.000 0.134 0.000 1.355 90 I HN 0.660 nan 8.210 nan 0.000 0.476 91 H N 7.061 125.925 119.070 -0.344 0.000 2.848 91 H HA 0.096 4.618 4.556 -0.058 0.000 0.317 91 H C -1.649 173.553 175.328 -0.210 0.000 1.046 91 H CA -1.136 54.456 56.048 -0.761 0.000 1.470 91 H CB 1.577 30.799 29.762 -0.900 0.000 1.483 91 H HN 0.290 nan 8.280 nan 0.000 0.548 92 P HA -0.151 nan 4.420 nan 0.000 0.218 92 P C 0.399 177.755 177.300 0.093 0.000 1.146 92 P CA 1.396 64.484 63.100 -0.021 0.000 0.820 92 P CB 0.184 31.838 31.700 -0.076 0.000 0.778 93 R N -1.797 118.864 120.500 0.267 0.000 2.633 93 R HA 0.146 4.452 4.340 -0.057 0.000 0.348 93 R C 0.147 176.523 176.300 0.126 0.000 1.100 93 R CA -0.707 55.500 56.100 0.178 0.000 1.068 93 R CB -0.371 30.019 30.300 0.150 0.000 1.351 93 R HN 0.174 nan 8.270 nan 0.000 0.575 94 Y N 1.860 122.185 120.300 0.041 0.000 2.620 94 Y HA 0.012 4.528 4.550 -0.056 0.000 0.330 94 Y C -0.052 175.843 175.900 -0.008 0.000 1.186 94 Y CA -0.590 57.517 58.100 0.012 0.000 1.467 94 Y CB 0.306 38.818 38.460 0.085 0.000 1.262 94 Y HN -0.080 nan 8.280 nan 0.000 0.550 95 N N 8.316 126.830 118.700 -0.311 0.000 2.678 95 N HA 0.066 4.771 4.740 -0.057 0.000 0.231 95 N C -0.459 174.687 175.510 -0.606 0.000 1.038 95 N CA -0.695 52.066 53.050 -0.481 0.000 0.932 95 N CB -0.121 38.205 38.487 -0.267 0.000 1.176 95 N HN 0.841 nan 8.380 nan 0.000 0.511 96 W N 3.550 124.397 121.300 -0.756 0.000 3.285 96 W HA 0.230 4.856 4.660 -0.057 0.000 0.426 96 W C 0.863 177.202 176.519 -0.301 0.000 0.957 96 W CA -0.624 56.377 57.345 -0.574 0.000 1.932 96 W CB -0.705 28.443 29.460 -0.521 0.000 0.961 96 W HN 0.536 nan 8.180 nan 0.000 0.832 97 E N 3.284 123.292 120.200 -0.320 0.000 2.485 97 E HA -0.379 3.937 4.350 -0.057 0.000 0.251 97 E C 1.143 177.579 176.600 -0.275 0.000 1.042 97 E CA 3.272 59.519 56.400 -0.255 0.000 1.158 97 E CB -0.399 29.162 29.700 -0.232 0.000 1.065 97 E HN 0.420 nan 8.360 nan 0.000 0.502 98 N N -0.588 117.944 118.700 -0.279 0.000 2.194 98 N HA 0.078 4.784 4.740 -0.057 0.000 0.231 98 N C 0.298 175.618 175.510 -0.316 0.000 1.247 98 N CA 0.192 53.024 53.050 -0.364 0.000 0.884 98 N CB 0.195 38.506 38.487 -0.293 0.000 1.146 98 N HN 0.413 nan 8.380 nan 0.000 0.516 99 L N 0.158 121.277 121.223 -0.173 0.000 3.717 99 L HA -0.238 4.067 4.340 -0.057 0.000 0.411 99 L C -0.702 176.272 176.870 0.174 0.000 1.233 99 L CA 0.537 55.414 54.840 0.061 0.000 0.917 99 L CB -1.506 40.594 42.059 0.068 0.000 1.902 99 L HN 0.267 nan 8.230 nan 0.000 0.894 100 D N 0.983 121.421 120.400 0.063 0.000 2.389 100 D HA 0.312 4.917 4.640 -0.057 0.000 0.247 100 D C 0.798 177.157 176.300 0.099 0.000 1.128 100 D CA 0.257 54.295 54.000 0.064 0.000 0.884 100 D CB 0.466 41.253 40.800 -0.020 0.000 1.194 100 D HN 0.207 nan 8.370 nan 0.000 0.441 101 R N 1.774 122.301 120.500 0.045 0.000 3.332 101 R HA -0.195 4.111 4.340 -0.057 0.000 0.263 101 R C -0.811 175.533 176.300 0.074 0.000 1.053 101 R CA 0.415 56.467 56.100 -0.079 0.000 0.705 101 R CB -1.717 28.342 30.300 -0.401 0.000 1.166 101 R HN 0.441 nan 8.270 nan 0.000 0.427 102 D N 1.411 121.909 120.400 0.163 0.000 2.545 102 D HA 0.275 4.881 4.640 -0.057 0.000 0.227 102 D C -0.252 176.055 176.300 0.011 0.000 1.150 102 D CA 0.272 54.346 54.000 0.124 0.000 1.046 102 D CB 0.115 41.098 40.800 0.305 0.000 1.098 102 D HN 0.401 nan 8.370 nan 0.000 0.502 103 I N 1.120 121.642 120.570 -0.080 0.000 2.692 103 I HA 0.618 4.754 4.170 -0.057 0.000 0.293 103 I C -1.609 174.540 176.117 0.054 0.000 1.200 103 I CA -0.573 60.746 61.300 0.031 0.000 1.036 103 I CB 1.632 39.691 38.000 0.098 0.000 1.258 103 I HN 0.249 nan 8.210 nan 0.000 0.421 104 A N 7.187 130.122 122.820 0.191 0.000 2.527 104 A HA 0.882 5.168 4.320 -0.057 0.000 0.293 104 A C -2.004 175.821 177.584 0.401 0.000 1.117 104 A CA -0.596 51.636 52.037 0.324 0.000 0.723 104 A CB 1.901 21.005 19.000 0.173 0.000 1.313 104 A HN 0.641 nan 8.150 nan 0.000 0.411 105 L N 0.664 122.165 121.223 0.464 0.000 2.365 105 L HA 0.649 4.954 4.340 -0.057 0.000 0.273 105 L C -0.672 176.512 176.870 0.524 0.000 1.000 105 L CA -0.240 54.831 54.840 0.385 0.000 0.819 105 L CB 2.079 44.197 42.059 0.100 0.000 1.284 105 L HN 0.780 nan 8.230 nan 0.000 0.418 106 M N 3.485 123.381 119.600 0.494 0.000 2.253 106 M HA 0.365 4.810 4.480 -0.057 0.000 0.314 106 M C -0.720 175.745 176.300 0.274 0.000 1.019 106 M CA -0.428 55.094 55.300 0.370 0.000 0.932 106 M CB 2.069 34.802 32.600 0.221 0.000 1.606 106 M HN 0.286 nan 8.290 nan 0.000 0.430 107 K N 4.523 124.934 120.400 0.019 0.000 2.234 107 K HA 0.559 4.845 4.320 -0.057 0.000 0.277 107 K C -1.241 175.181 176.600 -0.298 0.000 1.038 107 K CA -0.447 55.458 56.287 -0.637 0.000 0.888 107 K CB 0.756 32.657 32.500 -0.997 0.000 1.091 107 K HN 0.700 nan 8.250 nan 0.000 0.467 108 L N 4.355 125.405 121.223 -0.288 0.000 2.417 108 L HA 0.158 4.464 4.340 -0.057 0.000 0.268 108 L C 1.435 178.223 176.870 -0.135 0.000 1.158 108 L CA -0.435 54.325 54.840 -0.134 0.000 0.819 108 L CB 0.670 42.682 42.059 -0.077 0.000 1.112 108 L HN 0.780 nan 8.230 nan 0.000 0.458 109 K N 0.997 121.351 120.400 -0.076 0.000 2.152 109 K HA -0.065 4.221 4.320 -0.057 0.000 0.206 109 K C -0.024 176.538 176.600 -0.064 0.000 1.048 109 K CA 1.567 57.816 56.287 -0.064 0.000 0.933 109 K CB 0.205 32.683 32.500 -0.035 0.000 0.721 109 K HN 0.431 nan 8.250 nan 0.000 0.447 110 K N -0.240 120.126 120.400 -0.058 0.000 2.502 110 K HA 0.312 4.598 4.320 -0.057 0.000 0.257 110 K C -2.767 173.801 176.600 -0.054 0.000 0.938 110 K CA -2.438 53.818 56.287 -0.053 0.000 0.819 110 K CB 2.091 34.571 32.500 -0.035 0.000 1.333 110 K HN -0.234 nan 8.250 nan 0.000 0.434 111 P HA -0.069 nan 4.420 nan 0.000 0.267 111 P C -0.894 176.377 177.300 -0.049 0.000 1.201 111 P CA -0.406 62.660 63.100 -0.057 0.000 0.775 111 P CB 0.563 32.216 31.700 -0.077 0.000 0.854 112 V N 1.360 121.257 119.914 -0.028 0.000 2.630 112 V HA 0.711 4.796 4.120 -0.057 0.000 0.305 112 V C -0.378 175.639 176.094 -0.129 0.000 1.046 112 V CA -0.830 61.469 62.300 -0.001 0.000 0.934 112 V CB 1.404 33.291 31.823 0.108 0.000 1.003 112 V HN 0.745 nan 8.190 nan 0.000 0.451 113 A N 5.468 128.227 122.820 -0.102 0.000 2.303 113 A HA 0.798 5.083 4.320 -0.057 0.000 0.317 113 A C -0.642 176.965 177.584 0.038 0.000 1.149 113 A CA -0.493 51.407 52.037 -0.228 0.000 0.822 113 A CB 0.426 19.356 19.000 -0.117 0.000 1.131 113 A HN 0.701 nan 8.150 nan 0.000 0.493 114 F N 1.333 121.311 119.950 0.047 0.000 2.418 114 F HA 0.511 5.002 4.527 -0.061 0.000 0.341 114 F C 1.302 177.141 175.800 0.065 0.000 1.120 114 F CA -0.188 57.854 58.000 0.071 0.000 1.232 114 F CB 0.941 39.997 39.000 0.095 0.000 1.175 114 F HN 0.771 nan 8.300 nan 0.000 0.569 115 S N 0.086 115.940 115.700 0.256 0.000 3.121 115 S HA 0.374 4.810 4.470 -0.057 0.000 0.324 115 S C 0.073 174.639 174.600 -0.056 0.000 1.192 115 S CA -0.628 57.628 58.200 0.093 0.000 0.937 115 S CB 1.147 64.422 63.200 0.126 0.000 1.336 115 S HN 0.306 nan 8.310 nan 0.000 0.664 116 D N -0.069 120.133 120.400 -0.332 0.000 2.323 116 D HA 0.194 4.800 4.640 -0.057 0.000 0.209 116 D C 0.775 176.683 176.300 -0.654 0.000 0.973 116 D CA 1.021 54.678 54.000 -0.571 0.000 0.874 116 D CB -0.207 40.074 40.800 -0.864 0.000 0.930 116 D HN 0.541 nan 8.370 nan 0.000 0.521 117 Y N -0.374 119.916 120.300 -0.017 0.000 2.481 117 Y HA 0.341 4.880 4.550 -0.019 0.000 0.258 117 Y C 0.851 176.735 175.900 -0.027 0.000 1.103 117 Y CA -0.210 57.864 58.100 -0.044 0.000 1.287 117 Y CB 0.628 39.068 38.460 -0.034 0.000 1.108 117 Y HN -0.184 nan 8.280 nan 0.000 0.529 118 I N 0.907 121.549 120.570 0.121 0.000 2.390 118 I HA 0.357 4.492 4.170 -0.057 0.000 0.283 118 I C -1.135 175.031 176.117 0.082 0.000 1.016 118 I CA -0.396 60.982 61.300 0.130 0.000 1.151 118 I CB 1.000 39.138 38.000 0.229 0.000 1.293 118 I HN 0.071 nan 8.210 nan 0.000 0.458 119 H N 7.171 126.154 119.070 -0.145 0.000 3.086 119 H HA 0.438 4.958 4.556 -0.059 0.000 0.353 119 H C -2.924 172.343 175.328 -0.101 0.000 1.134 119 H CA -1.005 54.860 56.048 -0.305 0.000 1.248 119 H CB 3.064 32.736 29.762 -0.150 0.000 1.878 119 H HN 0.226 nan 8.280 nan 0.000 0.527 120 P HA 0.198 nan 4.420 nan 0.000 0.278 120 P C -0.838 176.441 177.300 -0.035 0.000 1.258 120 P CA -0.523 62.471 63.100 -0.177 0.000 0.811 120 P CB 1.748 33.265 31.700 -0.305 0.000 1.063 121 V N 0.851 120.669 119.914 -0.160 0.000 2.834 121 V HA 0.325 4.410 4.120 -0.057 0.000 0.313 121 V C -0.148 175.747 176.094 -0.332 0.000 1.060 121 V CA -0.559 61.413 62.300 -0.546 0.000 0.989 121 V CB 1.589 32.754 31.823 -1.096 0.000 1.041 121 V HN 0.674 nan 8.190 nan 0.000 0.459 122 C N 4.554 123.604 119.300 -0.416 0.000 2.443 122 C HA 0.534 4.960 4.460 -0.057 0.000 0.369 122 C C 0.066 174.995 174.990 -0.101 0.000 1.241 122 C CA -0.734 58.093 59.018 -0.318 0.000 2.413 122 C CB 0.288 27.588 27.740 -0.733 0.000 2.451 122 C HN 0.702 nan 8.230 nan 0.000 0.595 123 L N 3.805 125.067 121.223 0.065 0.000 2.317 123 L HA 0.413 4.718 4.340 -0.057 0.000 0.281 123 L C -1.981 175.079 176.870 0.316 0.000 1.024 123 L CA -1.482 53.460 54.840 0.170 0.000 0.810 123 L CB 1.412 43.534 42.059 0.106 0.000 1.240 123 L HN 0.446 nan 8.230 nan 0.000 0.427 124 P HA 0.076 nan 4.420 nan 0.000 0.269 124 P C -1.490 175.909 177.300 0.165 0.000 1.215 124 P CA -0.290 62.899 63.100 0.149 0.000 0.780 124 P CB 0.475 32.212 31.700 0.063 0.000 0.898 125 D N -1.010 119.371 120.400 -0.031 0.000 2.272 125 D HA 0.262 4.867 4.640 -0.057 0.000 0.247 125 D C 1.249 177.342 176.300 -0.344 0.000 0.990 125 D CA -1.023 52.981 54.000 0.006 0.000 0.931 125 D CB 0.944 41.748 40.800 0.006 0.000 1.195 125 D HN 0.237 nan 8.370 nan 0.000 0.477 126 R N 0.067 120.325 120.500 -0.402 0.000 2.174 126 R HA -0.239 4.066 4.340 -0.057 0.000 0.253 126 R C 0.983 176.929 176.300 -0.591 0.000 1.165 126 R CA 1.893 57.466 56.100 -0.879 0.000 0.984 126 R CB -0.060 30.138 30.300 -0.169 0.000 0.873 126 R HN 0.614 nan 8.270 nan 0.000 0.456 127 E N -0.486 119.506 120.200 -0.347 0.000 2.318 127 E HA 0.002 4.317 4.350 -0.057 0.000 0.193 127 E C 0.314 176.737 176.600 -0.295 0.000 0.998 127 E CA 0.442 56.686 56.400 -0.260 0.000 0.859 127 E CB -0.331 29.271 29.700 -0.164 0.000 0.812 127 E HN 0.128 nan 8.360 nan 0.000 0.492 128 T N 2.658 116.990 114.554 -0.370 0.000 2.784 128 T HA 0.305 4.621 4.350 -0.057 0.000 0.291 128 T C 1.155 175.620 174.700 -0.393 0.000 0.942 128 T CA 0.137 61.975 62.100 -0.436 0.000 1.161 128 T CB 0.409 68.865 68.868 -0.686 0.000 0.885 128 T HN 0.211 nan 8.240 nan 0.000 0.534 129 L N 1.032 122.188 121.223 -0.111 0.000 2.794 129 L HA -0.142 4.163 4.340 -0.057 0.000 0.442 129 L C 0.735 177.524 176.870 -0.135 0.000 0.710 129 L CA 0.414 55.250 54.840 -0.006 0.000 2.990 129 L CB -0.921 41.106 42.059 -0.053 0.000 0.803 129 L HN 0.551 nan 8.230 nan 0.000 0.711 130 L N 2.920 123.993 121.223 -0.250 0.000 2.382 130 L HA 0.160 4.466 4.340 -0.057 0.000 0.259 130 L C 0.158 176.799 176.870 -0.383 0.000 1.291 130 L CA 0.953 55.579 54.840 -0.356 0.000 1.176 130 L CB -0.055 41.779 42.059 -0.375 0.000 1.373 130 L HN 0.275 nan 8.230 nan 0.000 0.426 131 Q N 1.428 120.924 119.800 -0.506 0.000 2.372 131 Q HA 0.493 4.799 4.340 -0.057 0.000 0.273 131 Q C -0.335 175.381 176.000 -0.473 0.000 1.078 131 Q CA -0.777 54.657 55.803 -0.615 0.000 0.806 131 Q CB 2.702 30.787 28.738 -1.088 0.000 1.332 131 Q HN 0.545 nan 8.270 nan 0.000 0.435 132 A N 0.808 123.449 122.820 -0.299 0.000 2.524 132 A HA 0.459 4.745 4.320 -0.057 0.000 0.250 132 A C 1.173 178.709 177.584 -0.079 0.000 1.078 132 A CA 1.238 53.178 52.037 -0.161 0.000 0.761 132 A CB -0.598 18.327 19.000 -0.125 0.000 1.012 132 A HN 1.052 nan 8.150 nan 0.000 0.500 133 G N 1.086 109.890 108.800 0.006 0.000 2.308 133 G HA2 -0.222 3.704 3.960 -0.057 0.000 0.221 133 G HA3 -0.222 3.704 3.960 -0.057 0.000 0.221 133 G C 0.104 175.143 174.900 0.232 0.000 1.032 133 G CA 0.181 45.347 45.100 0.109 0.000 0.623 133 G HN 0.750 nan 8.290 nan 0.000 0.506 134 Y N 2.801 123.068 120.300 -0.055 0.000 2.526 134 Y HA 0.481 4.997 4.550 -0.058 0.000 0.330 134 Y C 1.278 177.158 175.900 -0.033 0.000 1.156 134 Y CA -0.428 57.640 58.100 -0.053 0.000 1.419 134 Y CB 0.582 38.995 38.460 -0.078 0.000 1.250 134 Y HN 0.139 nan 8.280 nan 0.000 0.540 135 K N 2.308 122.756 120.400 0.080 0.000 2.143 135 K HA 0.607 4.892 4.320 -0.057 0.000 0.272 135 K C 0.351 176.933 176.600 -0.030 0.000 1.001 135 K CA -0.488 55.818 56.287 0.032 0.000 0.915 135 K CB 1.289 33.792 32.500 0.004 0.000 1.047 135 K HN 0.855 nan 8.250 nan 0.000 0.458 136 G N 1.273 109.988 108.800 -0.142 0.000 2.600 136 G HA2 0.561 4.486 3.960 -0.057 0.000 0.303 136 G HA3 0.561 4.486 3.960 -0.057 0.000 0.303 136 G C -1.349 173.206 174.900 -0.575 0.000 1.253 136 G CA -0.688 43.999 45.100 -0.688 0.000 0.974 136 G HN 0.551 nan 8.290 nan 0.000 0.483 137 R N -0.379 119.780 120.500 -0.568 0.000 2.621 137 R HA 0.661 4.967 4.340 -0.057 0.000 0.292 137 R C -1.529 174.664 176.300 -0.179 0.000 0.969 137 R CA -0.460 55.517 56.100 -0.205 0.000 0.887 137 R CB 2.161 32.456 30.300 -0.008 0.000 1.180 137 R HN 0.372 nan 8.270 nan 0.000 0.450 138 V N 2.442 122.339 119.914 -0.028 0.000 2.769 138 V HA 0.609 4.695 4.120 -0.057 0.000 0.312 138 V C -0.282 175.822 176.094 0.017 0.000 1.061 138 V CA -0.717 61.626 62.300 0.072 0.000 0.931 138 V CB 2.004 33.956 31.823 0.215 0.000 1.010 138 V HN 1.011 nan 8.190 nan 0.000 0.433 139 T N -0.255 114.295 114.554 -0.006 0.000 2.906 139 T HA 0.957 5.273 4.350 -0.057 0.000 0.295 139 T C -0.253 174.335 174.700 -0.186 0.000 1.061 139 T CA -0.319 61.704 62.100 -0.129 0.000 1.000 139 T CB 2.106 70.859 68.868 -0.192 0.000 1.103 139 T HN 1.552 nan 8.240 nan 0.000 0.486 140 G N -0.301 108.293 108.800 -0.342 0.000 2.368 140 G HA2 0.413 4.339 3.960 -0.057 0.000 0.293 140 G HA3 0.413 4.339 3.960 -0.057 0.000 0.293 140 G C -1.099 173.559 174.900 -0.403 0.000 1.467 140 G CA -0.833 44.069 45.100 -0.330 0.000 0.804 140 G HN 0.667 nan 8.290 nan 0.000 0.535 141 W N 1.089 122.411 121.300 0.037 0.000 3.239 141 W HA 0.354 4.984 4.660 -0.049 0.000 0.368 141 W C 1.185 177.726 176.519 0.037 0.000 1.154 141 W CA -0.164 57.194 57.345 0.022 0.000 1.860 141 W CB 0.622 30.093 29.460 0.020 0.000 1.094 141 W HN 0.807 nan 8.180 nan 0.000 0.643 142 G N 1.500 110.408 108.800 0.180 0.000 2.684 142 G HA2 -0.057 3.869 3.960 -0.057 0.000 0.255 142 G HA3 -0.057 3.869 3.960 -0.057 0.000 0.255 142 G C 0.363 175.329 174.900 0.109 0.000 1.219 142 G CA -0.428 44.758 45.100 0.143 0.000 0.901 142 G HN -0.091 nan 8.290 nan 0.000 0.548 143 N N -0.860 117.897 118.700 0.095 0.000 2.225 143 N HA -0.041 4.665 4.740 -0.057 0.000 0.257 143 N C 1.099 176.648 175.510 0.064 0.000 1.252 143 N CA 0.100 53.195 53.050 0.075 0.000 0.833 143 N CB 0.786 39.312 38.487 0.066 0.000 1.068 143 N HN 0.337 nan 8.380 nan 0.000 0.468 144 L N 0.573 121.830 121.223 0.056 0.000 2.607 144 L HA 0.292 4.597 4.340 -0.057 0.000 0.228 144 L C 0.677 177.573 176.870 0.043 0.000 1.123 144 L CA 0.558 55.426 54.840 0.048 0.000 0.890 144 L CB -0.295 41.789 42.059 0.043 0.000 1.103 144 L HN 0.345 nan 8.230 nan 0.000 0.468 145 K N 0.241 120.667 120.400 0.044 0.000 2.468 145 K HA 0.309 4.595 4.320 -0.057 0.000 0.252 145 K C -0.108 176.515 176.600 0.038 0.000 0.932 145 K CA -0.728 55.582 56.287 0.038 0.000 0.794 145 K CB 2.037 34.557 32.500 0.034 0.000 1.241 145 K HN -0.091 nan 8.250 nan 0.000 0.428 151 Q N 0.967 120.799 119.800 0.053 0.000 2.331 151 Q HA 0.525 4.831 4.340 -0.057 0.000 0.272 151 Q C -2.693 173.350 176.000 0.072 0.000 1.062 151 Q CA -1.737 54.108 55.803 0.070 0.000 0.806 151 Q CB 3.265 32.044 28.738 0.068 0.000 1.312 151 Q HN 0.094 nan 8.270 nan 0.000 0.431 152 P HA 0.050 nan 4.420 nan 0.000 0.274 152 P C -0.157 177.197 177.300 0.091 0.000 1.246 152 P CA -0.237 62.918 63.100 0.092 0.000 0.795 152 P CB 0.966 32.735 31.700 0.116 0.000 1.006 153 S N -1.170 114.568 115.700 0.063 0.000 2.497 153 S HA 0.219 4.654 4.470 -0.057 0.000 0.218 153 S C 0.694 175.316 174.600 0.036 0.000 1.023 153 S CA 0.022 58.246 58.200 0.041 0.000 0.913 153 S CB 0.043 63.258 63.200 0.025 0.000 0.800 153 S HN 0.277 nan 8.310 nan 0.000 0.505 154 V N 1.494 121.431 119.914 0.039 0.000 3.040 154 V HA 0.482 4.568 4.120 -0.057 0.000 0.312 154 V C -0.876 175.218 176.094 0.000 0.000 1.115 154 V CA -1.328 60.933 62.300 -0.065 0.000 0.998 154 V CB 2.118 33.837 31.823 -0.172 0.000 1.042 154 V HN 0.441 nan 8.190 nan 0.000 0.433 155 L N 4.408 125.568 121.223 -0.105 0.000 2.640 155 L HA 0.076 4.382 4.340 -0.057 0.000 0.280 155 L C 0.087 176.792 176.870 -0.274 0.000 1.229 155 L CA 1.063 55.628 54.840 -0.459 0.000 0.919 155 L CB 0.062 41.847 42.059 -0.458 0.000 1.168 155 L HN 0.625 nan 8.230 nan 0.000 0.496 156 Q N 4.612 124.249 119.800 -0.272 0.000 2.248 156 Q HA 0.717 5.023 4.340 -0.057 0.000 0.263 156 Q C -0.674 175.245 176.000 -0.136 0.000 1.007 156 Q CA -0.689 55.035 55.803 -0.131 0.000 0.877 156 Q CB 2.107 30.805 28.738 -0.065 0.000 1.315 156 Q HN 0.570 nan 8.270 nan 0.000 0.454 157 V N -1.932 117.939 119.914 -0.072 0.000 3.074 157 V HA 0.922 5.008 4.120 -0.057 0.000 0.314 157 V C -0.420 175.674 176.094 0.001 0.000 1.117 157 V CA -0.965 61.305 62.300 -0.051 0.000 1.014 157 V CB 2.081 33.875 31.823 -0.048 0.000 1.057 157 V HN 0.510 nan 8.190 nan 0.000 0.438 158 V N 0.905 120.834 119.914 0.025 0.000 3.098 158 V HA 0.605 4.690 4.120 -0.057 0.000 0.294 158 V C -1.803 174.331 176.094 0.067 0.000 1.351 158 V CA -0.335 62.007 62.300 0.069 0.000 0.999 158 V CB 2.516 34.400 31.823 0.101 0.000 1.104 158 V HN 1.073 nan 8.190 nan 0.000 0.438 159 N N 4.479 123.236 118.700 0.095 0.000 2.361 159 N HA 0.876 5.582 4.740 -0.057 0.000 0.302 159 N C -1.264 174.298 175.510 0.087 0.000 1.074 159 N CA -0.256 52.834 53.050 0.066 0.000 0.850 159 N CB 1.994 40.532 38.487 0.085 0.000 1.228 159 N HN 0.666 nan 8.380 nan 0.000 0.491 160 L N 1.335 122.558 121.223 0.001 0.000 2.465 160 L HA 0.583 4.889 4.340 -0.057 0.000 0.257 160 L C -2.594 174.192 176.870 -0.139 0.000 0.988 160 L CA -1.783 52.961 54.840 -0.160 0.000 0.827 160 L CB 3.214 45.277 42.059 0.006 0.000 1.397 160 L HN 0.295 nan 8.230 nan 0.000 0.410 161 P HA 0.383 nan 4.420 nan 0.000 0.290 161 P C -0.713 176.551 177.300 -0.060 0.000 1.275 161 P CA -0.402 62.613 63.100 -0.140 0.000 0.841 161 P CB 0.982 32.562 31.700 -0.199 0.000 1.042 162 I N 1.793 122.366 120.570 0.004 0.000 2.648 162 I HA 0.073 4.209 4.170 -0.057 0.000 0.284 162 I C 0.417 176.466 176.117 -0.113 0.000 1.153 162 I CA -0.141 61.118 61.300 -0.069 0.000 1.426 162 I CB 0.447 38.371 38.000 -0.127 0.000 1.381 162 I HN 0.005 nan 8.210 nan 0.000 0.571 163 V N 5.195 125.008 119.914 -0.168 0.000 2.612 163 V HA 0.182 4.267 4.120 -0.057 0.000 0.301 163 V C -0.180 175.799 176.094 -0.193 0.000 1.046 163 V CA -0.991 61.171 62.300 -0.230 0.000 0.946 163 V CB 1.527 33.072 31.823 -0.464 0.000 1.003 163 V HN 0.641 nan 8.190 nan 0.000 0.459 164 E N 2.927 123.031 120.200 -0.160 0.000 2.415 164 E HA 0.140 4.456 4.350 -0.057 0.000 0.263 164 E C 1.031 177.574 176.600 -0.095 0.000 0.995 164 E CA -0.044 56.291 56.400 -0.110 0.000 0.915 164 E CB 0.189 29.839 29.700 -0.082 0.000 0.951 164 E HN 0.391 nan 8.360 nan 0.000 0.449 165 R N 3.391 123.863 120.500 -0.047 0.000 2.133 165 R HA -0.199 4.107 4.340 -0.057 0.000 0.245 165 R C -0.787 175.518 176.300 0.008 0.000 1.137 165 R CA 2.102 58.203 56.100 0.001 0.000 0.947 165 R CB -1.647 28.669 30.300 0.027 0.000 0.865 165 R HN 0.529 nan 8.270 nan 0.000 0.437 166 P HA -0.114 nan 4.420 nan 0.000 0.214 166 P C 1.682 178.987 177.300 0.008 0.000 1.163 166 P CA 1.226 64.332 63.100 0.010 0.000 0.883 166 P CB -0.226 31.475 31.700 0.003 0.000 0.788 167 V N 0.112 120.004 119.914 -0.035 0.000 2.324 167 V HA -0.317 3.769 4.120 -0.057 0.000 0.250 167 V C 2.778 178.831 176.094 -0.068 0.000 1.060 167 V CA 2.253 64.516 62.300 -0.062 0.000 1.042 167 V CB -1.810 29.920 31.823 -0.155 0.000 0.650 167 V HN 0.181 nan 8.190 nan 0.000 0.450 168 c N -0.026 118.508 118.600 -0.111 0.000 2.418 168 c HA -0.169 4.366 4.570 -0.057 0.000 0.280 168 c C 2.742 176.977 174.090 0.242 0.000 1.223 168 c CA 0.872 57.218 56.329 0.030 0.000 1.736 168 c CB -1.142 41.386 42.510 0.031 0.000 2.056 168 c HN 0.509 nan 8.230 nan 0.000 0.459 169 K N 0.681 121.188 120.400 0.179 0.000 2.127 169 K HA -0.201 4.085 4.320 -0.057 0.000 0.208 169 K C 1.040 177.726 176.600 0.143 0.000 1.047 169 K CA 1.693 58.076 56.287 0.160 0.000 0.927 169 K CB -0.499 32.062 32.500 0.101 0.000 0.716 169 K HN 0.530 nan 8.250 nan 0.000 0.450 170 D N -0.221 120.257 120.400 0.130 0.000 2.328 170 D HA -0.022 4.584 4.640 -0.057 0.000 0.226 170 D C 1.354 177.749 176.300 0.159 0.000 1.066 170 D CA 0.453 54.524 54.000 0.119 0.000 0.861 170 D CB 0.310 41.165 40.800 0.092 0.000 0.912 170 D HN 0.203 nan 8.370 nan 0.000 0.521 171 S N -2.025 113.814 115.700 0.231 0.000 2.523 171 S HA 0.114 4.549 4.470 -0.057 0.000 0.217 171 S C 0.868 175.610 174.600 0.237 0.000 0.996 171 S CA -0.230 58.136 58.200 0.278 0.000 0.921 171 S CB 0.921 64.412 63.200 0.484 0.000 0.829 171 S HN 0.070 nan 8.310 nan 0.000 0.495 172 T N 0.030 114.710 114.554 0.210 0.000 2.804 172 T HA 0.549 4.865 4.350 -0.057 0.000 0.290 172 T C -0.188 174.559 174.700 0.079 0.000 1.099 172 T CA -0.717 61.474 62.100 0.152 0.000 1.011 172 T CB 1.740 70.719 68.868 0.186 0.000 1.291 172 T HN 0.100 nan 8.240 nan 0.000 0.523 173 R N 0.136 120.653 120.500 0.029 0.000 2.335 173 R HA 0.375 4.680 4.340 -0.057 0.000 0.210 173 R C 0.492 176.755 176.300 -0.062 0.000 0.892 173 R CA -0.202 55.891 56.100 -0.012 0.000 1.048 173 R CB 0.263 30.549 30.300 -0.023 0.000 1.067 173 R HN 0.498 nan 8.270 nan 0.000 0.524 174 I N 1.746 122.252 120.570 -0.106 0.000 2.696 174 I HA 0.027 4.162 4.170 -0.057 0.000 0.284 174 I C 0.659 176.701 176.117 -0.125 0.000 1.129 174 I CA 0.007 61.178 61.300 -0.215 0.000 1.410 174 I CB 0.355 38.059 38.000 -0.493 0.000 1.399 174 I HN 0.040 nan 8.210 nan 0.000 0.579 175 R N 6.011 126.428 120.500 -0.137 0.000 2.248 175 R HA 0.292 4.598 4.340 -0.057 0.000 0.337 175 R C -0.556 175.728 176.300 -0.026 0.000 1.106 175 R CA -0.557 55.502 56.100 -0.067 0.000 0.959 175 R CB 0.208 30.461 30.300 -0.078 0.000 1.075 175 R HN 0.442 nan 8.270 nan 0.000 0.480 176 I N 4.728 125.321 120.570 0.039 0.000 2.496 176 I HA 0.041 4.176 4.170 -0.057 0.000 0.285 176 I C 1.078 177.255 176.117 0.100 0.000 1.080 176 I CA 0.216 61.589 61.300 0.123 0.000 1.404 176 I CB 0.826 38.947 38.000 0.201 0.000 1.403 176 I HN 0.668 nan 8.210 nan 0.000 0.539 177 T N 0.843 115.466 114.554 0.116 0.000 2.938 177 T HA 0.314 4.630 4.350 -0.057 0.000 0.285 177 T C 0.684 175.439 174.700 0.092 0.000 1.028 177 T CA -0.711 61.434 62.100 0.075 0.000 1.005 177 T CB 2.004 70.900 68.868 0.048 0.000 1.157 177 T HN 0.456 nan 8.240 nan 0.000 0.550 178 D N 0.542 120.971 120.400 0.049 0.000 2.310 178 D HA -0.042 4.564 4.640 -0.057 0.000 0.212 178 D C 1.081 177.390 176.300 0.015 0.000 0.965 178 D CA 0.710 54.725 54.000 0.026 0.000 0.879 178 D CB -0.126 40.661 40.800 -0.022 0.000 0.921 178 D HN 0.480 nan 8.370 nan 0.000 0.510 179 N N -0.058 118.669 118.700 0.046 0.000 2.370 179 N HA 0.066 4.771 4.740 -0.057 0.000 0.198 179 N C 0.164 175.804 175.510 0.216 0.000 1.156 179 N CA 0.244 53.346 53.050 0.086 0.000 0.839 179 N CB 0.410 38.917 38.487 0.033 0.000 0.989 179 N HN 0.282 nan 8.380 nan 0.000 0.468 180 M N -0.060 119.692 119.600 0.253 0.000 2.619 180 M HA 0.481 4.927 4.480 -0.057 0.000 0.297 180 M C -1.153 175.337 176.300 0.317 0.000 1.229 180 M CA -1.050 54.399 55.300 0.248 0.000 0.860 180 M CB 2.545 35.314 32.600 0.283 0.000 1.741 180 M HN -0.016 nan 8.290 nan 0.000 0.462 181 F N -0.134 119.878 119.950 0.103 0.000 2.626 181 F HA 0.888 5.380 4.527 -0.058 0.000 0.311 181 F C -1.027 174.652 175.800 -0.202 0.000 1.088 181 F CA -1.464 56.503 58.000 -0.055 0.000 0.949 181 F CB 0.858 39.765 39.000 -0.156 0.000 1.322 181 F HN 0.815 nan 8.300 nan 0.000 0.461 182 c N 2.016 120.452 118.600 -0.273 0.000 2.614 182 c HA 1.021 5.557 4.570 -0.057 0.000 0.320 182 c C -0.494 173.413 174.090 -0.306 0.000 1.200 182 c CA -0.036 55.896 56.329 -0.661 0.000 1.700 182 c CB 0.674 42.402 42.510 -1.303 0.000 2.275 182 c HN 1.512 nan 8.230 nan 0.000 0.492 183 A N 1.896 124.613 122.820 -0.171 0.000 2.486 183 A HA 0.754 5.040 4.320 -0.057 0.000 0.300 183 A C -1.594 176.032 177.584 0.069 0.000 1.048 183 A CA -0.415 51.575 52.037 -0.077 0.000 0.696 183 A CB 0.735 19.630 19.000 -0.175 0.000 1.278 183 A HN 0.891 nan 8.150 nan 0.000 0.405 184 Y N 1.345 121.762 120.300 0.194 0.000 2.307 184 Y HA 0.307 4.822 4.550 -0.058 0.000 0.324 184 Y C 1.572 177.596 175.900 0.206 0.000 1.238 184 Y CA -0.341 57.856 58.100 0.161 0.000 1.280 184 Y CB 1.279 39.797 38.460 0.097 0.000 1.248 184 Y HN 0.665 nan 8.280 nan 0.000 0.508 185 K N 1.210 121.827 120.400 0.361 0.000 2.459 185 K HA -0.009 4.277 4.320 -0.057 0.000 0.193 185 K C -0.106 176.601 176.600 0.178 0.000 1.030 185 K CA 0.235 56.689 56.287 0.279 0.000 1.026 185 K CB -0.129 32.501 32.500 0.217 0.000 0.809 185 K HN 0.651 nan 8.250 nan 0.000 0.504 186 K N 1.119 121.385 120.400 -0.224 0.000 7.510 186 K HA -0.231 4.055 4.320 -0.057 0.000 0.590 186 K C -0.444 175.987 176.600 -0.282 0.000 2.589 186 K CA 0.988 56.999 56.287 -0.459 0.000 2.013 186 K CB 0.041 31.852 32.500 -1.148 0.000 1.993 186 K HN 0.215 nan 8.250 nan 0.000 0.280 187 R N 0.654 121.067 120.500 -0.145 0.000 2.902 187 R HA 0.833 5.139 4.340 -0.057 0.000 0.258 187 R C -0.112 176.276 176.300 0.148 0.000 1.071 187 R CA -0.745 55.382 56.100 0.046 0.000 1.024 187 R CB 2.134 32.447 30.300 0.023 0.000 1.184 187 R HN 0.800 nan 8.270 nan 0.000 0.492 188 G N 0.762 109.673 108.800 0.185 0.000 2.318 188 G HA2 0.288 4.214 3.960 -0.057 0.000 0.302 188 G HA3 0.288 4.214 3.960 -0.057 0.000 0.302 188 G C -2.107 172.895 174.900 0.170 0.000 1.633 188 G CA -0.668 44.541 45.100 0.182 0.000 0.965 188 G HN 0.617 nan 8.290 nan 0.000 0.698 189 D N -0.578 119.900 120.400 0.131 0.000 2.783 189 D HA 0.693 5.298 4.640 -0.057 0.000 0.253 189 D C 0.399 176.763 176.300 0.106 0.000 1.206 189 D CA 0.635 54.708 54.000 0.121 0.000 0.740 189 D CB 1.294 42.146 40.800 0.088 0.000 1.313 189 D HN 1.210 nan 8.370 nan 0.000 0.427 190 A N 0.394 123.280 122.820 0.110 0.000 2.325 190 A HA 0.657 4.942 4.320 -0.057 0.000 0.260 190 A C 0.122 177.746 177.584 0.066 0.000 1.133 190 A CA 0.136 52.228 52.037 0.091 0.000 0.801 190 A CB 0.334 19.380 19.000 0.076 0.000 1.092 190 A HN 0.877 nan 8.150 nan 0.000 0.504 191 c N -1.716 116.926 118.600 0.069 0.000 3.275 191 c HA 0.429 4.964 4.570 -0.057 0.000 0.340 191 c C -0.796 173.344 174.090 0.082 0.000 1.366 191 c CA -0.720 55.649 56.329 0.067 0.000 1.227 191 c CB 0.455 43.003 42.510 0.063 0.000 1.512 191 c HN 0.987 nan 8.230 nan 0.000 0.461 192 E N 0.984 121.233 120.200 0.081 0.000 2.652 192 E HA 0.330 4.645 4.350 -0.057 0.000 0.255 192 E C 1.039 177.704 176.600 0.107 0.000 0.952 192 E CA 1.725 58.181 56.400 0.093 0.000 0.947 192 E CB 0.112 29.860 29.700 0.078 0.000 0.912 192 E HN 1.269 nan 8.360 nan 0.000 0.489 193 G N 3.626 112.502 108.800 0.127 0.000 2.352 193 G HA2 -0.217 3.708 3.960 -0.057 0.000 0.204 193 G HA3 -0.217 3.708 3.960 -0.057 0.000 0.204 193 G C 0.642 175.643 174.900 0.168 0.000 1.004 193 G CA 0.050 45.238 45.100 0.147 0.000 0.648 193 G HN 0.569 nan 8.290 nan 0.000 0.491 194 D N 1.415 121.901 120.400 0.144 0.000 2.323 194 D HA 0.179 4.785 4.640 -0.057 0.000 0.209 194 D C 1.487 177.874 176.300 0.144 0.000 0.973 194 D CA 0.879 54.958 54.000 0.132 0.000 0.874 194 D CB 0.081 40.943 40.800 0.103 0.000 0.930 194 D HN 0.414 nan 8.370 nan 0.000 0.521 195 S N -0.566 115.234 115.700 0.167 0.000 2.559 195 S HA 0.303 4.739 4.470 -0.057 0.000 0.282 195 S C 1.641 176.322 174.600 0.135 0.000 1.336 195 S CA 0.578 58.898 58.200 0.200 0.000 1.037 195 S CB 0.964 64.403 63.200 0.398 0.000 0.853 195 S HN 0.439 nan 8.310 nan 0.000 0.523 196 G N 0.835 109.705 108.800 0.118 0.000 2.234 196 G HA2 -0.205 3.721 3.960 -0.057 0.000 0.260 196 G HA3 -0.205 3.721 3.960 -0.057 0.000 0.260 196 G C 0.444 175.433 174.900 0.147 0.000 0.987 196 G CA 0.131 45.286 45.100 0.091 0.000 0.625 196 G HN 1.137 nan 8.290 nan 0.000 0.532 197 G N 0.367 109.266 108.800 0.164 0.000 2.621 197 G HA2 0.635 4.560 3.960 -0.057 0.000 0.271 197 G HA3 0.635 4.560 3.960 -0.057 0.000 0.271 197 G C -2.262 172.767 174.900 0.215 0.000 1.236 197 G CA -0.387 44.819 45.100 0.175 0.000 0.958 197 G HN 0.327 nan 8.290 nan 0.000 0.512 198 P HA 0.346 nan 4.420 nan 0.000 0.287 198 P C -1.424 176.045 177.300 0.281 0.000 1.270 198 P CA -0.638 62.609 63.100 0.245 0.000 0.844 198 P CB 1.518 33.343 31.700 0.208 0.000 1.068 199 F N 3.545 123.589 119.950 0.157 0.000 2.388 199 F HA 0.473 4.966 4.527 -0.057 0.000 0.358 199 F C -0.646 175.218 175.800 0.106 0.000 1.122 199 F CA -0.512 57.539 58.000 0.086 0.000 1.056 199 F CB 0.806 39.776 39.000 -0.051 0.000 1.155 199 F HN 0.164 nan 8.300 nan 0.000 0.461 200 V N 4.258 124.030 119.914 -0.238 0.000 2.962 200 V HA 0.706 4.792 4.120 -0.057 0.000 0.313 200 V C -0.891 175.200 176.094 -0.006 0.000 1.099 200 V CA -1.007 61.300 62.300 0.011 0.000 0.971 200 V CB 2.067 33.958 31.823 0.114 0.000 1.028 200 V HN 0.842 nan 8.190 nan 0.000 0.430 201 M N 2.455 122.109 119.600 0.090 0.000 2.591 201 M HA 0.567 5.013 4.480 -0.057 0.000 0.306 201 M C -0.719 175.470 176.300 -0.184 0.000 1.190 201 M CA -0.608 54.672 55.300 -0.033 0.000 0.889 201 M CB 2.732 35.305 32.600 -0.046 0.000 1.728 201 M HN 0.768 nan 8.290 nan 0.000 0.458 202 K N 0.854 120.899 120.400 -0.591 0.000 2.183 202 K HA 0.395 4.681 4.320 -0.057 0.000 0.274 202 K C 0.052 176.422 176.600 -0.383 0.000 1.009 202 K CA -0.107 55.651 56.287 -0.883 0.000 0.888 202 K CB 1.786 33.441 32.500 -1.409 0.000 1.078 202 K HN 0.766 nan 8.250 nan 0.000 0.459 203 S N 2.913 118.504 115.700 -0.182 0.000 2.121 203 S HA -0.144 4.292 4.470 -0.057 0.000 0.153 203 S C 0.917 175.429 174.600 -0.146 0.000 1.392 203 S CA 1.174 59.308 58.200 -0.109 0.000 2.333 203 S CB -0.372 62.845 63.200 0.029 0.000 0.305 203 S HN 1.027 nan 8.310 nan 0.000 0.351 204 N N 0.603 119.294 118.700 -0.015 0.000 2.231 204 N HA -0.391 4.315 4.740 -0.057 0.000 0.232 204 N C 0.043 175.549 175.510 -0.006 0.000 1.357 204 N CA 1.358 54.411 53.050 0.006 0.000 0.795 204 N CB -1.360 37.154 38.487 0.044 0.000 1.266 204 N HN 0.631 nan 8.380 nan 0.000 0.616 205 N N -1.548 117.123 118.700 -0.047 0.000 2.863 205 N HA -0.175 4.530 4.740 -0.057 0.000 0.245 205 N C -0.828 174.611 175.510 -0.119 0.000 1.001 205 N CA 1.493 54.490 53.050 -0.089 0.000 0.901 205 N CB -0.614 37.849 38.487 -0.040 0.000 1.124 205 N HN 0.555 nan 8.380 nan 0.000 0.582 206 R N -0.979 119.468 120.500 -0.089 0.000 2.549 206 R HA 0.380 4.686 4.340 -0.057 0.000 0.267 206 R C -0.423 175.695 176.300 -0.303 0.000 1.045 206 R CA -0.312 55.700 56.100 -0.147 0.000 1.115 206 R CB 0.519 30.680 30.300 -0.232 0.000 1.121 206 R HN 0.093 nan 8.270 nan 0.000 0.543 207 W N 1.085 122.237 121.300 -0.246 0.000 2.391 207 W HA 0.293 4.923 4.660 -0.051 0.000 0.311 207 W C -0.691 175.479 176.519 -0.583 0.000 1.087 207 W CA -0.194 56.979 57.345 -0.287 0.000 1.209 207 W CB 0.640 29.930 29.460 -0.285 0.000 1.273 207 W HN 0.371 nan 8.180 nan 0.000 0.482 208 Y N 1.803 122.071 120.300 -0.054 0.000 2.335 208 Y HA 0.212 4.729 4.550 -0.056 0.000 0.338 208 Y C 0.354 176.206 175.900 -0.080 0.000 0.977 208 Y CA -1.279 56.766 58.100 -0.092 0.000 1.114 208 Y CB 1.630 40.047 38.460 -0.072 0.000 1.182 208 Y HN 0.332 nan 8.280 nan 0.000 0.463 209 Q N 3.684 123.493 119.800 0.014 0.000 2.293 209 Q HA 0.159 4.465 4.340 -0.057 0.000 0.263 209 Q C 0.055 176.163 176.000 0.180 0.000 1.002 209 Q CA -0.183 55.650 55.803 0.049 0.000 0.910 209 Q CB 0.655 29.390 28.738 -0.005 0.000 1.185 209 Q HN 0.755 nan 8.270 nan 0.000 0.401 210 M N 2.361 122.116 119.600 0.258 0.000 2.567 210 M HA 0.300 4.745 4.480 -0.057 0.000 0.261 210 M C 0.657 177.175 176.300 0.363 0.000 1.180 210 M CA 0.468 55.919 55.300 0.251 0.000 1.143 210 M CB 0.377 33.076 32.600 0.164 0.000 1.319 210 M HN 0.608 nan 8.290 nan 0.000 0.490 211 G N 0.591 109.685 108.800 0.490 0.000 2.680 211 G HA2 0.754 4.680 3.960 -0.057 0.000 0.290 211 G HA3 0.754 4.680 3.960 -0.057 0.000 0.290 211 G C -1.344 173.777 174.900 0.368 0.000 1.355 211 G CA -0.586 44.763 45.100 0.415 0.000 0.903 211 G HN 0.119 nan 8.290 nan 0.000 0.474 212 I N 0.420 121.176 120.570 0.310 0.000 2.474 212 I HA 0.273 4.408 4.170 -0.057 0.000 0.294 212 I C -0.067 176.206 176.117 0.260 0.000 1.005 212 I CA -1.101 60.363 61.300 0.273 0.000 1.113 212 I CB 2.363 40.481 38.000 0.196 0.000 1.289 212 I HN 0.084 nan 8.210 nan 0.000 0.436 213 V N 5.140 125.191 119.914 0.230 0.000 2.450 213 V HA -0.003 4.083 4.120 -0.057 0.000 0.281 213 V C 0.756 176.857 176.094 0.011 0.000 1.019 213 V CA 0.661 62.966 62.300 0.008 0.000 1.062 213 V CB 0.648 32.527 31.823 0.093 0.000 0.979 213 V HN 0.958 nan 8.190 nan 0.000 0.477 214 S N 5.207 120.794 115.700 -0.189 0.000 2.826 214 S HA 0.384 4.819 4.470 -0.057 0.000 0.193 214 S C 0.011 174.633 174.600 0.036 0.000 0.838 214 S CA -0.122 58.113 58.200 0.059 0.000 0.844 214 S CB 0.488 63.752 63.200 0.105 0.000 0.816 214 S HN 0.860 nan 8.310 nan 0.000 0.626 215 W N 0.119 121.342 121.300 -0.127 0.000 3.047 215 W HA 0.686 5.311 4.660 -0.058 0.000 0.341 215 W C -0.480 176.044 176.519 0.009 0.000 1.225 215 W CA -0.671 56.608 57.345 -0.110 0.000 1.150 215 W CB 0.493 29.868 29.460 -0.142 0.000 1.470 215 W HN 0.599 nan 8.180 nan 0.000 0.578 216 G N 0.583 109.559 108.800 0.293 0.000 2.506 216 G HA2 0.495 4.420 3.960 -0.057 0.000 0.292 216 G HA3 0.495 4.420 3.960 -0.057 0.000 0.292 216 G C -2.080 172.996 174.900 0.294 0.000 1.425 216 G CA -0.873 44.355 45.100 0.214 0.000 0.788 216 G HN 0.528 nan 8.290 nan 0.000 0.490 220 c N 0.972 119.593 118.600 0.036 0.000 2.814 220 c HA 0.808 5.344 4.570 -0.057 0.000 0.242 220 c C 0.156 174.262 174.090 0.027 0.000 1.704 220 c CA -0.710 55.640 56.329 0.035 0.000 1.608 220 c CB -1.558 40.977 42.510 0.042 0.000 2.939 220 c HN 0.559 nan 8.230 nan 0.000 0.512 221 R N 0.599 121.088 120.500 -0.020 0.000 3.329 221 R HA 0.144 4.450 4.340 -0.057 0.000 0.251 221 R C -2.165 174.091 176.300 -0.073 0.000 1.023 221 R CA -0.368 55.713 56.100 -0.031 0.000 1.009 221 R CB 0.830 31.117 30.300 -0.022 0.000 1.250 221 R HN 0.267 nan 8.270 nan 0.000 0.518 222 D N 0.177 120.546 120.400 -0.052 0.000 2.345 222 D HA 0.305 4.911 4.640 -0.057 0.000 0.247 222 D C 1.355 177.592 176.300 -0.104 0.000 1.108 222 D CA 1.538 55.497 54.000 -0.068 0.000 0.894 222 D CB 1.211 41.998 40.800 -0.022 0.000 1.203 222 D HN 0.736 nan 8.370 nan 0.000 0.430 223 G N 1.688 110.385 108.800 -0.171 0.000 2.189 223 G HA2 -0.256 3.669 3.960 -0.057 0.000 0.267 223 G HA3 -0.256 3.669 3.960 -0.057 0.000 0.267 223 G C 0.417 175.078 174.900 -0.399 0.000 0.975 223 G CA 0.422 45.419 45.100 -0.171 0.000 0.644 223 G HN 0.408 nan 8.290 nan 0.000 0.537 224 K N -0.436 119.676 120.400 -0.480 0.000 2.166 224 K HA 0.772 5.057 4.320 -0.057 0.000 0.245 224 K C -0.621 175.531 176.600 -0.746 0.000 0.967 224 K CA -0.573 55.494 56.287 -0.367 0.000 0.863 224 K CB 1.489 33.943 32.500 -0.078 0.000 1.107 224 K HN 0.260 nan 8.250 nan 0.000 0.436 225 Y N -1.641 118.680 120.300 0.035 0.000 2.609 225 Y HA 0.461 4.976 4.550 -0.058 0.000 0.342 225 Y C 0.716 176.453 175.900 -0.272 0.000 1.058 225 Y CA -1.266 56.753 58.100 -0.135 0.000 1.055 225 Y CB 1.621 39.904 38.460 -0.294 0.000 1.292 225 Y HN 0.667 nan 8.280 nan 0.000 0.476 226 G N 0.600 109.292 108.800 -0.180 0.000 2.395 226 G HA2 0.515 4.441 3.960 -0.057 0.000 0.283 226 G HA3 0.515 4.441 3.960 -0.057 0.000 0.283 226 G C -1.584 172.796 174.900 -0.865 0.000 1.178 226 G CA -0.228 44.633 45.100 -0.397 0.000 0.837 226 G HN 0.318 nan 8.290 nan 0.000 0.518 227 F N 0.355 119.738 119.950 -0.945 0.000 2.469 227 F HA 0.577 5.069 4.527 -0.058 0.000 0.332 227 F C -0.454 174.698 175.800 -1.081 0.000 1.103 227 F CA -0.395 56.974 58.000 -1.052 0.000 0.979 227 F CB 2.143 40.010 39.000 -1.889 0.000 1.137 227 F HN 0.323 nan 8.300 nan 0.000 0.463 228 Y N -0.138 119.778 120.300 -0.640 0.000 2.512 228 Y HA 0.416 4.930 4.550 -0.059 0.000 0.348 228 Y C -0.018 175.635 175.900 -0.412 0.000 0.990 228 Y CA -1.335 56.397 58.100 -0.613 0.000 1.033 228 Y CB 1.983 39.707 38.460 -1.227 0.000 1.259 228 Y HN 0.424 nan 8.280 nan 0.000 0.461 229 T N 2.072 116.628 114.554 0.002 0.000 2.851 229 T HA 0.005 4.321 4.350 -0.057 0.000 0.298 229 T C -0.242 174.581 174.700 0.206 0.000 0.977 229 T CA -0.308 61.861 62.100 0.117 0.000 1.126 229 T CB 0.071 69.029 68.868 0.150 0.000 0.916 229 T HN 0.484 nan 8.240 nan 0.000 0.529 230 H N 3.814 123.001 119.070 0.195 0.000 3.157 230 H HA 0.146 4.668 4.556 -0.057 0.000 0.260 230 H C 0.912 176.382 175.328 0.237 0.000 1.232 230 H CA -0.300 55.944 56.048 0.326 0.000 1.488 230 H CB 0.111 30.037 29.762 0.273 0.000 1.548 230 H HN 0.402 nan 8.280 nan 0.000 0.487 231 V N 5.991 126.131 119.914 0.377 0.000 2.358 231 V HA -0.266 3.819 4.120 -0.057 0.000 0.246 231 V C 2.176 178.453 176.094 0.304 0.000 1.047 231 V CA 1.745 64.223 62.300 0.296 0.000 1.035 231 V CB -0.819 31.158 31.823 0.256 0.000 0.658 231 V HN 0.608 nan 8.190 nan 0.000 0.452 232 F N 1.123 121.255 119.950 0.304 0.000 2.186 232 F HA -0.120 4.372 4.527 -0.058 0.000 0.299 232 F C 2.532 178.451 175.800 0.199 0.000 1.090 232 F CA 1.527 59.664 58.000 0.229 0.000 1.307 232 F CB -0.278 38.832 39.000 0.183 0.000 1.019 232 F HN -0.055 nan 8.300 nan 0.000 0.489 233 R N 0.134 120.649 120.500 0.026 0.000 2.159 233 R HA -0.088 4.218 4.340 -0.057 0.000 0.237 233 R C 1.692 177.904 176.300 -0.148 0.000 1.131 233 R CA 1.299 57.278 56.100 -0.201 0.000 0.982 233 R CB -0.395 29.761 30.300 -0.239 0.000 0.868 233 R HN 0.375 nan 8.270 nan 0.000 0.453 234 L N 0.196 121.404 121.223 -0.024 0.000 2.628 234 L HA 0.091 4.397 4.340 -0.057 0.000 0.229 234 L C 1.871 178.802 176.870 0.102 0.000 1.137 234 L CA -0.064 54.820 54.840 0.072 0.000 0.909 234 L CB 0.033 42.180 42.059 0.145 0.000 1.137 234 L HN -0.028 nan 8.230 nan 0.000 0.470 235 K N 1.738 122.095 120.400 -0.072 0.000 2.044 235 K HA -0.208 4.077 4.320 -0.057 0.000 0.210 235 K C 1.778 178.347 176.600 -0.052 0.000 1.049 235 K CA 1.700 57.933 56.287 -0.090 0.000 0.927 235 K CB 0.150 32.482 32.500 -0.280 0.000 0.713 235 K HN 0.043 nan 8.250 nan 0.000 0.443 236 K N -1.012 119.355 120.400 -0.055 0.000 2.362 236 K HA -0.080 4.205 4.320 -0.057 0.000 0.200 236 K C 1.634 178.260 176.600 0.044 0.000 1.046 236 K CA 1.177 57.453 56.287 -0.017 0.000 0.952 236 K CB -0.600 31.889 32.500 -0.017 0.000 0.753 236 K HN 0.437 nan 8.250 nan 0.000 0.466 237 W N 0.938 122.215 121.300 -0.038 0.000 2.525 237 W HA 0.177 4.802 4.660 -0.058 0.000 0.288 237 W C 1.385 177.849 176.519 -0.092 0.000 1.200 237 W CA 0.365 57.690 57.345 -0.034 0.000 1.349 237 W CB -0.080 29.430 29.460 0.083 0.000 1.102 237 W HN -0.080 nan 8.180 nan 0.000 0.558 238 I N 1.067 121.494 120.570 -0.238 0.000 2.208 238 I HA -0.382 3.753 4.170 -0.057 0.000 0.245 238 I C 2.441 178.253 176.117 -0.507 0.000 1.097 238 I CA 1.883 62.903 61.300 -0.467 0.000 1.363 238 I CB -0.601 37.299 38.000 -0.167 0.000 1.051 238 I HN 0.098 nan 8.210 nan 0.000 0.413 239 Q N 0.132 119.741 119.800 -0.318 0.000 2.172 239 Q HA -0.182 4.123 4.340 -0.057 0.000 0.200 239 Q C 2.221 178.033 176.000 -0.313 0.000 0.964 239 Q CA 1.107 56.744 55.803 -0.277 0.000 0.855 239 Q CB 0.028 28.674 28.738 -0.152 0.000 0.918 239 Q HN 0.361 nan 8.270 nan 0.000 0.444 240 K N 0.037 120.240 120.400 -0.329 0.000 1.991 240 K HA -0.159 4.127 4.320 -0.057 0.000 0.212 240 K C 2.116 178.461 176.600 -0.424 0.000 1.049 240 K CA 1.621 57.727 56.287 -0.302 0.000 0.932 240 K CB -0.304 32.060 32.500 -0.227 0.000 0.717 240 K HN 0.189 nan 8.250 nan 0.000 0.441 241 V N 0.720 120.206 119.914 -0.712 0.000 2.548 241 V HA -0.147 3.938 4.120 -0.057 0.000 0.249 241 V C 1.818 177.487 176.094 -0.709 0.000 1.055 241 V CA 1.351 63.192 62.300 -0.765 0.000 1.065 241 V CB -0.280 30.889 31.823 -1.091 0.000 0.681 241 V HN 0.283 nan 8.190 nan 0.000 0.462 242 I N 1.669 121.775 120.570 -0.774 0.000 2.286 242 I HA -0.140 3.996 4.170 -0.057 0.000 0.245 242 I C 2.290 178.246 176.117 -0.269 0.000 1.104 242 I CA 2.067 62.949 61.300 -0.697 0.000 1.397 242 I CB -0.544 36.984 38.000 -0.786 0.000 1.072 242 I HN 0.540 nan 8.210 nan 0.000 0.417 243 D N 0.502 120.768 120.400 -0.224 0.000 2.113 243 D HA -0.161 4.445 4.640 -0.057 0.000 0.206 243 D C 1.460 177.721 176.300 -0.066 0.000 0.979 243 D CA -0.030 53.908 54.000 -0.103 0.000 0.862 243 D CB -0.665 40.085 40.800 -0.084 0.000 1.013 243 D HN 0.284 nan 8.370 nan 0.000 0.455 244 Q N 0.000 119.749 119.800 -0.085 0.000 2.315 244 Q HA 0.000 4.306 4.340 -0.057 0.000 0.214 244 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 244 Q CB 0.000 28.699 28.738 -0.064 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481