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 2bj0_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIRWTLLNQI TGESDVIPLS NNTPLNVSLN FKLMNIVEAD TEKDQVEVVL DATA SEQUENCE WTQASWKVPY YSSLLSSSSL DQVSLPVSKM WTPDLSFYNA IAAPELLSAD DATA SEQUENCE RVVVSKDGSV IYVPSQRVRF TcDLINVDTE PGATcRIKVG SWTHDNKQFA DATA SEQUENCE LITGEEGVVN IAEYFDSPKF DLLSATQSLN RKKYSCCENM YDDIEITFAF DATA SEQUENCE RKK 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.905 176.000 -0.159 0.000 1.003 1 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 1 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 2 I N -2.049 118.265 120.570 -0.428 0.000 3.145 2 I HA 0.592 4.762 4.170 -0.000 0.000 0.313 2 I C -0.319 175.532 176.117 -0.443 0.000 1.122 2 I CA -1.607 59.388 61.300 -0.509 0.000 0.987 2 I CB 2.201 39.775 38.000 -0.711 0.000 1.236 2 I HN -0.109 nan 8.210 nan 0.000 0.453 3 R N 1.653 121.995 120.500 -0.263 0.000 2.853 3 R HA 0.116 4.456 4.340 -0.000 0.000 0.238 3 R C -0.188 176.053 176.300 -0.098 0.000 1.538 3 R CA 0.240 56.274 56.100 -0.111 0.000 1.166 3 R CB -0.264 30.006 30.300 -0.049 0.000 1.201 3 R HN 0.756 nan 8.270 nan 0.000 0.606 4 W N 0.937 122.234 121.300 -0.005 0.000 2.342 4 W HA -0.236 4.424 4.660 -0.000 0.000 0.297 4 W C 2.348 178.866 176.519 -0.002 0.000 1.213 4 W CA 1.739 59.080 57.345 -0.008 0.000 1.251 4 W CB -0.142 29.314 29.460 -0.007 0.000 1.136 4 W HN 0.500 nan 8.180 nan 0.000 0.526 5 T N -1.325 113.365 114.554 0.226 0.000 2.867 5 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 5 T C 1.720 176.480 174.700 0.100 0.000 1.057 5 T CA 1.191 63.375 62.100 0.140 0.000 1.136 5 T CB -0.712 68.218 68.868 0.103 0.000 0.874 5 T HN 0.055 nan 8.240 nan 0.000 0.466 6 L N 0.796 122.066 121.223 0.077 0.000 2.056 6 L HA 0.210 4.549 4.340 -0.000 0.000 0.207 6 L C 2.240 179.149 176.870 0.065 0.000 1.078 6 L CA 1.338 56.222 54.840 0.074 0.000 0.749 6 L CB -1.198 40.895 42.059 0.057 0.000 0.901 6 L HN 0.250 nan 8.230 nan 0.000 0.433 7 L N 0.238 121.475 121.223 0.022 0.000 2.189 7 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 7 L C 2.087 178.995 176.870 0.063 0.000 1.097 7 L CA 1.625 56.466 54.840 0.000 0.000 0.764 7 L CB -1.002 41.053 42.059 -0.006 0.000 0.900 7 L HN 0.416 nan 8.230 nan 0.000 0.436 8 N N -0.800 117.958 118.700 0.097 0.000 2.331 8 N HA -0.185 4.555 4.740 -0.000 0.000 0.180 8 N C 1.686 177.247 175.510 0.084 0.000 1.019 8 N CA 1.119 54.223 53.050 0.090 0.000 0.881 8 N CB -0.129 38.410 38.487 0.087 0.000 0.972 8 N HN 0.635 nan 8.380 nan 0.000 0.435 9 Q N 0.813 120.669 119.800 0.094 0.000 2.083 9 Q HA 0.004 4.344 4.340 -0.000 0.000 0.198 9 Q C 1.983 178.083 176.000 0.166 0.000 0.969 9 Q CA 0.760 56.627 55.803 0.107 0.000 0.838 9 Q CB 0.000 28.794 28.738 0.092 0.000 0.900 9 Q HN 0.281 nan 8.270 nan 0.000 0.436 10 I N 0.741 121.419 120.570 0.179 0.000 2.163 10 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 10 I C 2.170 178.364 176.117 0.129 0.000 1.085 10 I CA 1.700 63.095 61.300 0.159 0.000 1.347 10 I CB -0.403 37.525 38.000 -0.121 0.000 1.044 10 I HN 0.274 nan 8.210 nan 0.000 0.408 11 T N 0.262 114.867 114.554 0.086 0.000 2.857 11 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 11 T C 1.916 176.677 174.700 0.103 0.000 1.048 11 T CA 1.222 63.375 62.100 0.088 0.000 1.139 11 T CB -0.607 68.301 68.868 0.068 0.000 0.874 11 T HN 0.574 nan 8.240 nan 0.000 0.455 12 G N 1.427 110.287 108.800 0.098 0.000 2.450 12 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 12 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 12 G C 1.272 176.235 174.900 0.106 0.000 1.130 12 G CA 0.514 45.668 45.100 0.090 0.000 0.760 12 G HN 0.522 nan 8.290 nan 0.000 0.557 13 E N 0.499 120.785 120.200 0.143 0.000 2.463 13 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 13 E C 2.333 179.052 176.600 0.198 0.000 1.041 13 E CA 0.360 56.856 56.400 0.160 0.000 0.879 13 E CB 0.323 30.140 29.700 0.193 0.000 0.997 13 E HN 0.543 nan 8.360 nan 0.000 0.478 14 S N 0.707 116.529 115.700 0.204 0.000 2.474 14 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 14 S C 1.287 176.067 174.600 0.300 0.000 0.997 14 S CA 0.669 59.028 58.200 0.264 0.000 0.949 14 S CB -0.004 63.313 63.200 0.195 0.000 0.766 14 S HN 0.112 nan 8.310 nan 0.000 0.517 15 D N 1.165 121.699 120.400 0.223 0.000 2.219 15 D HA 0.082 4.722 4.640 -0.000 0.000 0.205 15 D C 0.326 176.811 176.300 0.307 0.000 0.970 15 D CA 0.614 54.748 54.000 0.224 0.000 0.851 15 D CB 0.013 40.899 40.800 0.144 0.000 0.943 15 D HN 0.307 nan 8.370 nan 0.000 0.488 16 V N 1.328 121.395 119.914 0.255 0.000 2.555 16 V HA 0.230 4.349 4.120 -0.000 0.000 0.302 16 V C 0.339 176.347 176.094 -0.145 0.000 1.038 16 V CA -1.093 61.293 62.300 0.142 0.000 0.887 16 V CB 2.718 34.584 31.823 0.072 0.000 0.991 16 V HN -0.034 nan 8.190 nan 0.000 0.434 17 I N 7.347 127.662 120.570 -0.424 0.000 2.826 17 I HA 0.107 4.277 4.170 -0.000 0.000 0.295 17 I C -1.747 173.962 176.117 -0.680 0.000 1.213 17 I CA -0.832 59.725 61.300 -1.237 0.000 1.436 17 I CB 1.229 38.702 38.000 -0.879 0.000 1.348 17 I HN 0.495 nan 8.210 nan 0.000 0.570 18 P HA 0.244 nan 4.420 nan 0.000 0.274 18 P C -1.074 176.074 177.300 -0.253 0.000 1.470 18 P CA -0.012 62.920 63.100 -0.279 0.000 1.001 18 P CB 0.222 31.817 31.700 -0.174 0.000 1.332 19 L N 2.388 123.509 121.223 -0.171 0.000 2.334 19 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 19 L C 0.709 177.541 176.870 -0.064 0.000 1.036 19 L CA -0.625 54.138 54.840 -0.129 0.000 0.807 19 L CB 1.607 43.599 42.059 -0.112 0.000 1.231 19 L HN 0.284 nan 8.230 nan 0.000 0.438 20 S N 2.259 117.927 115.700 -0.054 0.000 2.433 20 S HA 0.478 4.948 4.470 -0.000 0.000 0.310 20 S C -0.005 174.577 174.600 -0.030 0.000 1.097 20 S CA -0.827 57.356 58.200 -0.028 0.000 1.103 20 S CB 1.314 64.502 63.200 -0.019 0.000 0.992 20 S HN 0.874 nan 8.310 nan 0.000 0.469 21 N N 2.995 121.680 118.700 -0.025 0.000 1.404 21 N HA -0.274 4.466 4.740 -0.000 0.000 0.158 21 N C 0.413 175.907 175.510 -0.027 0.000 0.802 21 N CA 1.331 54.367 53.050 -0.023 0.000 1.056 21 N CB -1.297 37.178 38.487 -0.021 0.000 1.314 21 N HN 0.628 nan 8.380 nan 0.000 0.482 22 N N 1.098 119.782 118.700 -0.026 0.000 2.510 22 N HA 0.097 4.837 4.740 -0.000 0.000 0.186 22 N C -0.621 174.870 175.510 -0.032 0.000 1.051 22 N CA 1.092 54.126 53.050 -0.026 0.000 0.877 22 N CB 0.017 38.492 38.487 -0.020 0.000 1.183 22 N HN 0.538 nan 8.380 nan 0.000 0.443 23 T N 3.189 117.724 114.554 -0.032 0.000 2.657 23 T HA -0.053 4.297 4.350 -0.000 0.000 0.245 23 T C -2.497 172.174 174.700 -0.048 0.000 1.021 23 T CA -0.329 61.750 62.100 -0.036 0.000 1.155 23 T CB 0.088 68.934 68.868 -0.036 0.000 1.022 23 T HN 0.169 nan 8.240 nan 0.000 0.477 24 P HA 0.118 nan 4.420 nan 0.000 0.266 24 P C -0.125 177.123 177.300 -0.086 0.000 1.195 24 P CA -0.617 62.453 63.100 -0.051 0.000 0.768 24 P CB 0.358 32.042 31.700 -0.027 0.000 0.838 25 L N 4.089 125.228 121.223 -0.140 0.000 2.360 25 L HA 0.146 4.486 4.340 -0.000 0.000 0.276 25 L C 0.090 176.841 176.870 -0.198 0.000 1.121 25 L CA 0.321 55.047 54.840 -0.191 0.000 0.845 25 L CB -0.559 41.307 42.059 -0.321 0.000 1.143 25 L HN 0.288 nan 8.230 nan 0.000 0.452 26 N N 3.854 122.480 118.700 -0.123 0.000 2.430 26 N HA 0.288 5.028 4.740 -0.000 0.000 0.265 26 N C -1.226 174.219 175.510 -0.108 0.000 1.100 26 N CA -0.479 52.511 53.050 -0.101 0.000 0.961 26 N CB 1.054 39.516 38.487 -0.042 0.000 1.075 26 N HN 0.378 nan 8.380 nan 0.000 0.478 27 V N 2.035 121.830 119.914 -0.199 0.000 2.334 27 V HA 0.166 4.286 4.120 -0.000 0.000 0.281 27 V C 0.133 176.216 176.094 -0.018 0.000 1.016 27 V CA -0.659 61.555 62.300 -0.143 0.000 0.832 27 V CB 1.291 32.810 31.823 -0.507 0.000 0.999 27 V HN 0.585 nan 8.190 nan 0.000 0.439 28 S N 6.570 122.302 115.700 0.053 0.000 2.489 28 S HA 0.666 5.136 4.470 -0.000 0.000 0.277 28 S C -0.668 173.948 174.600 0.025 0.000 1.230 28 S CA -0.419 57.803 58.200 0.038 0.000 1.053 28 S CB 0.118 63.336 63.200 0.030 0.000 0.955 28 S HN 0.575 nan 8.310 nan 0.000 0.488 29 L N 5.484 126.700 121.223 -0.012 0.000 2.362 29 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 29 L C -0.242 176.489 176.870 -0.232 0.000 0.998 29 L CA -0.809 53.942 54.840 -0.150 0.000 0.820 29 L CB 1.837 43.818 42.059 -0.129 0.000 1.270 29 L HN 0.617 nan 8.230 nan 0.000 0.415 30 N N 2.266 120.737 118.700 -0.382 0.000 2.262 30 N HA 0.611 5.350 4.740 -0.000 0.000 0.295 30 N C -1.472 173.735 175.510 -0.505 0.000 1.161 30 N CA -0.402 52.478 53.050 -0.282 0.000 0.767 30 N CB 2.765 41.209 38.487 -0.071 0.000 1.499 30 N HN 0.206 nan 8.380 nan 0.000 0.476 31 F N 0.601 120.604 119.950 0.090 0.000 2.546 31 F HA 0.457 4.984 4.527 -0.000 0.000 0.320 31 F C 0.313 176.159 175.800 0.077 0.000 1.076 31 F CA -0.725 57.338 58.000 0.105 0.000 0.928 31 F CB 1.665 40.717 39.000 0.086 0.000 1.189 31 F HN -0.093 nan 8.300 nan 0.000 0.465 32 K N 3.234 123.809 120.400 0.292 0.000 2.535 32 K HA 0.371 4.691 4.320 -0.000 0.000 0.253 32 K C -1.354 175.279 176.600 0.056 0.000 0.953 32 K CA -0.816 55.544 56.287 0.123 0.000 0.863 32 K CB 2.337 34.909 32.500 0.120 0.000 1.111 32 K HN 0.484 nan 8.250 nan 0.000 0.431 33 L N 4.694 125.918 121.223 0.002 0.000 2.369 33 L HA 0.125 4.465 4.340 -0.000 0.000 0.279 33 L C 0.945 177.829 176.870 0.024 0.000 1.108 33 L CA 0.460 55.278 54.840 -0.037 0.000 0.852 33 L CB 0.350 42.316 42.059 -0.155 0.000 1.169 33 L HN 0.554 nan 8.230 nan 0.000 0.452 34 M N 2.709 122.249 119.600 -0.099 0.000 2.466 34 M HA 0.231 4.711 4.480 -0.000 0.000 0.265 34 M C 0.385 176.459 176.300 -0.376 0.000 1.122 34 M CA 0.514 55.666 55.300 -0.246 0.000 1.157 34 M CB -0.781 31.567 32.600 -0.419 0.000 1.352 34 M HN 0.673 nan 8.290 nan 0.000 0.464 35 N N -0.440 118.095 118.700 -0.275 0.000 3.171 35 N HA 0.394 5.134 4.740 -0.000 0.000 0.239 35 N C -2.077 173.387 175.510 -0.076 0.000 1.275 35 N CA -0.367 52.423 53.050 -0.432 0.000 0.920 35 N CB 1.765 40.066 38.487 -0.309 0.000 1.554 35 N HN -0.018 nan 8.380 nan 0.000 0.504 36 I N 1.960 122.535 120.570 0.009 0.000 2.389 36 I HA 0.277 4.447 4.170 -0.000 0.000 0.288 36 I C 1.266 177.401 176.117 0.031 0.000 0.999 36 I CA -0.603 60.641 61.300 -0.094 0.000 1.129 36 I CB 1.837 39.580 38.000 -0.428 0.000 1.288 36 I HN 0.462 nan 8.210 nan 0.000 0.444 37 V N 0.937 120.845 119.914 -0.011 0.000 3.556 37 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 37 V C 0.264 176.411 176.094 0.089 0.000 1.422 37 V CA 0.286 62.630 62.300 0.072 0.000 1.038 37 V CB 0.027 31.859 31.823 0.016 0.000 0.850 37 V HN 0.618 nan 8.190 nan 0.000 0.437 38 E N 1.018 121.228 120.200 0.016 0.000 2.321 38 E HA 0.769 5.119 4.350 -0.000 0.000 0.278 38 E C -1.137 175.445 176.600 -0.029 0.000 0.902 38 E CA 0.114 56.537 56.400 0.038 0.000 0.758 38 E CB 2.360 32.047 29.700 -0.022 0.000 1.213 38 E HN 0.349 nan 8.360 nan 0.000 0.426 39 A N 2.567 125.446 122.820 0.098 0.000 2.943 39 A HA 0.229 4.549 4.320 -0.000 0.000 0.327 39 A C -0.857 176.797 177.584 0.116 0.000 1.141 39 A CA -0.664 51.426 52.037 0.088 0.000 0.773 39 A CB 0.278 19.371 19.000 0.156 0.000 1.143 39 A HN 0.335 nan 8.150 nan 0.000 0.463 40 D N 2.867 123.292 120.400 0.041 0.000 2.393 40 D HA 0.167 4.807 4.640 -0.000 0.000 0.232 40 D C 1.506 177.821 176.300 0.025 0.000 1.192 40 D CA 0.660 54.680 54.000 0.035 0.000 0.882 40 D CB 1.044 41.848 40.800 0.005 0.000 1.038 40 D HN 0.478 nan 8.370 nan 0.000 0.499 41 T N 0.625 115.201 114.554 0.038 0.000 3.085 41 T HA -0.040 4.310 4.350 -0.000 0.000 0.263 41 T C 1.140 175.846 174.700 0.010 0.000 1.127 41 T CA 0.554 62.667 62.100 0.022 0.000 1.103 41 T CB 0.158 69.041 68.868 0.026 0.000 0.921 41 T HN 0.314 nan 8.240 nan 0.000 0.510 42 E N 1.370 121.577 120.200 0.011 0.000 2.086 42 E HA 0.041 4.391 4.350 -0.000 0.000 0.190 42 E C 2.059 178.660 176.600 0.001 0.000 0.975 42 E CA 0.647 57.050 56.400 0.006 0.000 0.813 42 E CB 0.007 29.712 29.700 0.007 0.000 0.768 42 E HN 0.474 nan 8.360 nan 0.000 0.457 43 K N 0.576 120.975 120.400 -0.002 0.000 2.361 43 K HA -0.008 4.312 4.320 -0.000 0.000 0.196 43 K C -0.259 176.334 176.600 -0.011 0.000 1.039 43 K CA 0.161 56.444 56.287 -0.007 0.000 1.001 43 K CB 0.302 32.795 32.500 -0.012 0.000 0.795 43 K HN -0.045 nan 8.250 nan 0.000 0.495 44 D N 2.016 122.409 120.400 -0.012 0.000 2.760 44 D HA -0.148 4.491 4.640 -0.000 0.000 0.244 44 D C -0.706 175.570 176.300 -0.041 0.000 1.123 44 D CA 1.011 55.001 54.000 -0.018 0.000 0.719 44 D CB -0.982 39.813 40.800 -0.008 0.000 1.045 44 D HN 0.331 nan 8.370 nan 0.000 0.426 45 Q N -0.903 118.855 119.800 -0.069 0.000 2.359 45 Q HA 0.712 5.052 4.340 -0.000 0.000 0.274 45 Q C -0.591 175.283 176.000 -0.211 0.000 1.074 45 Q CA -0.889 54.828 55.803 -0.143 0.000 0.810 45 Q CB 2.997 31.671 28.738 -0.106 0.000 1.342 45 Q HN 0.005 nan 8.270 nan 0.000 0.427 46 V N 1.332 120.979 119.914 -0.445 0.000 2.823 46 V HA 0.471 4.591 4.120 -0.000 0.000 0.312 46 V C -0.778 174.959 176.094 -0.595 0.000 1.072 46 V CA -0.740 61.251 62.300 -0.515 0.000 0.937 46 V CB 2.213 33.670 31.823 -0.610 0.000 1.013 46 V HN 0.727 nan 8.190 nan 0.000 0.430 47 E N 1.660 121.656 120.200 -0.340 0.000 2.234 47 E HA 0.676 5.025 4.350 -0.000 0.000 0.266 47 E C -1.297 175.215 176.600 -0.147 0.000 0.877 47 E CA -0.559 55.713 56.400 -0.213 0.000 0.758 47 E CB 2.659 32.285 29.700 -0.123 0.000 1.170 47 E HN 0.625 nan 8.360 nan 0.000 0.415 48 V N -0.431 119.447 119.914 -0.060 0.000 3.001 48 V HA 0.665 4.785 4.120 -0.000 0.000 0.314 48 V C -0.601 175.473 176.094 -0.033 0.000 1.099 48 V CA -0.803 61.464 62.300 -0.054 0.000 0.989 48 V CB 1.884 33.688 31.823 -0.031 0.000 1.040 48 V HN 0.360 nan 8.190 nan 0.000 0.434 49 V N 3.851 123.744 119.914 -0.035 0.000 2.398 49 V HA 0.623 4.742 4.120 -0.000 0.000 0.286 49 V C -0.410 175.700 176.094 0.026 0.000 1.026 49 V CA -0.305 62.002 62.300 0.012 0.000 0.868 49 V CB 1.147 32.973 31.823 0.006 0.000 0.982 49 V HN 0.848 nan 8.190 nan 0.000 0.443 50 L N 5.386 126.689 121.223 0.134 0.000 2.410 50 L HA 0.695 5.035 4.340 -0.000 0.000 0.270 50 L C -1.643 175.496 176.870 0.449 0.000 0.983 50 L CA -0.205 54.762 54.840 0.212 0.000 0.822 50 L CB 1.909 44.097 42.059 0.215 0.000 1.285 50 L HN 0.581 nan 8.230 nan 0.000 0.409 51 W N 3.650 125.044 121.300 0.156 0.000 2.349 51 W HA 0.563 5.223 4.660 -0.000 0.000 0.309 51 W C -0.202 176.399 176.519 0.136 0.000 1.083 51 W CA -0.863 56.551 57.345 0.116 0.000 1.224 51 W CB 1.614 31.132 29.460 0.096 0.000 1.256 51 W HN 0.402 nan 8.180 nan 0.000 0.461 52 T N 4.403 119.111 114.554 0.258 0.000 2.733 52 T HA 0.310 4.659 4.350 -0.000 0.000 0.294 52 T C -0.156 174.474 174.700 -0.115 0.000 0.956 52 T CA -0.529 61.575 62.100 0.007 0.000 0.987 52 T CB 0.496 69.392 68.868 0.048 0.000 0.920 52 T HN 0.185 nan 8.240 nan 0.000 0.470 53 Q N 2.145 121.844 119.800 -0.168 0.000 2.398 53 Q HA 0.637 4.977 4.340 -0.000 0.000 0.251 53 Q C -0.534 175.405 176.000 -0.102 0.000 0.999 53 Q CA -0.634 55.111 55.803 -0.096 0.000 0.874 53 Q CB 1.470 30.198 28.738 -0.018 0.000 1.215 53 Q HN 0.736 nan 8.270 nan 0.000 0.470 54 A N 2.160 124.974 122.820 -0.010 0.000 2.337 54 A HA 0.842 5.162 4.320 -0.000 0.000 0.329 54 A C -0.496 177.209 177.584 0.202 0.000 1.146 54 A CA -0.568 51.552 52.037 0.139 0.000 0.800 54 A CB 1.301 20.475 19.000 0.290 0.000 1.220 54 A HN 0.688 nan 8.150 nan 0.000 0.472 55 S N 0.119 115.959 115.700 0.233 0.000 2.550 55 S HA 0.848 5.318 4.470 -0.000 0.000 0.270 55 S C -0.947 173.809 174.600 0.260 0.000 1.145 55 S CA -0.591 57.660 58.200 0.085 0.000 0.852 55 S CB 0.748 63.916 63.200 -0.054 0.000 1.119 55 S HN 1.837 nan 8.310 nan 0.000 0.465 56 W N 0.461 121.751 121.300 -0.016 0.000 2.961 56 W HA 0.835 5.495 4.660 -0.000 0.000 0.368 56 W C -1.658 174.814 176.519 -0.077 0.000 1.213 56 W CA -0.963 56.349 57.345 -0.055 0.000 1.173 56 W CB 0.944 30.381 29.460 -0.038 0.000 1.487 56 W HN 0.872 nan 8.180 nan 0.000 0.585 57 K N 1.061 121.465 120.400 0.007 0.000 2.427 57 K HA 0.656 4.976 4.320 -0.000 0.000 0.252 57 K C -2.049 174.456 176.600 -0.158 0.000 0.931 57 K CA -0.819 55.380 56.287 -0.147 0.000 0.793 57 K CB 2.304 34.739 32.500 -0.110 0.000 1.211 57 K HN 0.528 nan 8.250 nan 0.000 0.426 58 V N 6.161 125.851 119.914 -0.373 0.000 2.357 58 V HA 0.241 4.360 4.120 -0.000 0.000 0.281 58 V C -2.035 173.785 176.094 -0.456 0.000 1.015 58 V CA -1.652 60.307 62.300 -0.568 0.000 0.827 58 V CB 1.227 32.216 31.823 -1.389 0.000 1.018 58 V HN 0.773 nan 8.190 nan 0.000 0.432 59 P HA -0.207 nan 4.420 nan 0.000 0.216 59 P C 1.481 178.782 177.300 0.003 0.000 1.150 59 P CA 1.476 64.529 63.100 -0.078 0.000 0.843 59 P CB -0.011 31.678 31.700 -0.019 0.000 0.787 60 Y N -3.120 117.169 120.300 -0.019 0.000 2.574 60 Y HA -0.112 4.438 4.550 -0.000 0.000 0.294 60 Y C 1.505 177.531 175.900 0.210 0.000 1.142 60 Y CA 0.610 58.755 58.100 0.075 0.000 1.314 60 Y CB -1.512 36.993 38.460 0.075 0.000 0.991 60 Y HN -0.031 nan 8.280 nan 0.000 0.555 61 Y N 1.397 121.483 120.300 -0.356 0.000 2.571 61 Y HA -0.089 4.461 4.550 -0.000 0.000 0.294 61 Y C 2.716 178.545 175.900 -0.118 0.000 1.141 61 Y CA 0.232 58.172 58.100 -0.266 0.000 1.308 61 Y CB -1.100 37.185 38.460 -0.293 0.000 1.002 61 Y HN 0.465 nan 8.280 nan 0.000 0.551 62 S N -1.727 114.021 115.700 0.079 0.000 2.419 62 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 62 S C 2.016 176.632 174.600 0.026 0.000 1.016 62 S CA 1.265 59.483 58.200 0.031 0.000 0.974 62 S CB -0.612 62.598 63.200 0.016 0.000 0.786 62 S HN 0.269 nan 8.310 nan 0.000 0.492 63 S N 1.310 117.045 115.700 0.058 0.000 2.555 63 S HA 0.174 4.644 4.470 -0.000 0.000 0.230 63 S C 1.443 176.043 174.600 -0.000 0.000 0.978 63 S CA 0.448 58.672 58.200 0.040 0.000 0.934 63 S CB -0.423 62.823 63.200 0.077 0.000 0.766 63 S HN 0.416 nan 8.310 nan 0.000 0.533 64 L N 0.893 122.099 121.223 -0.028 0.000 2.093 64 L HA 0.133 4.473 4.340 -0.000 0.000 0.208 64 L C 1.443 178.240 176.870 -0.122 0.000 1.085 64 L CA 1.800 56.579 54.840 -0.101 0.000 0.755 64 L CB -0.145 41.823 42.059 -0.153 0.000 0.904 64 L HN 0.304 nan 8.230 nan 0.000 0.435 65 L N -2.661 118.510 121.223 -0.087 0.000 2.858 65 L HA 0.155 4.495 4.340 -0.000 0.000 0.251 65 L C 2.093 178.931 176.870 -0.053 0.000 1.149 65 L CA -0.021 54.769 54.840 -0.084 0.000 0.955 65 L CB 0.103 42.114 42.059 -0.081 0.000 1.289 65 L HN -0.034 nan 8.230 nan 0.000 0.542 66 S N 0.229 115.908 115.700 -0.036 0.000 2.400 66 S HA -0.209 4.261 4.470 -0.000 0.000 0.234 66 S C 1.826 176.414 174.600 -0.019 0.000 1.049 66 S CA 2.008 60.196 58.200 -0.020 0.000 1.039 66 S CB -0.034 63.161 63.200 -0.007 0.000 0.856 66 S HN 0.376 nan 8.310 nan 0.000 0.465 67 S N 0.099 115.785 115.700 -0.023 0.000 2.572 67 S HA 0.293 4.763 4.470 -0.000 0.000 0.228 67 S C 0.238 174.826 174.600 -0.021 0.000 0.963 67 S CA -0.280 57.911 58.200 -0.016 0.000 0.939 67 S CB 0.434 63.629 63.200 -0.007 0.000 0.804 67 S HN 0.332 nan 8.310 nan 0.000 0.480 68 S N 1.131 116.811 115.700 -0.034 0.000 2.593 68 S HA 0.357 4.827 4.470 -0.000 0.000 0.297 68 S C 1.154 175.735 174.600 -0.031 0.000 1.112 68 S CA -0.527 57.650 58.200 -0.039 0.000 1.043 68 S CB 1.285 64.444 63.200 -0.068 0.000 1.054 68 S HN 0.319 nan 8.310 nan 0.000 0.516 69 S N 3.778 119.464 115.700 -0.024 0.000 2.562 69 S HA 0.218 4.688 4.470 -0.000 0.000 0.221 69 S C 0.568 175.152 174.600 -0.026 0.000 0.975 69 S CA -0.175 58.013 58.200 -0.020 0.000 0.918 69 S CB -0.587 62.605 63.200 -0.012 0.000 0.772 69 S HN 0.626 nan 8.310 nan 0.000 0.531 70 L N 2.277 123.477 121.223 -0.037 0.000 2.456 70 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 70 L C 0.797 177.640 176.870 -0.045 0.000 1.189 70 L CA -0.380 54.433 54.840 -0.044 0.000 0.846 70 L CB 0.376 42.398 42.059 -0.062 0.000 1.111 70 L HN 0.162 nan 8.230 nan 0.000 0.475 71 D N 0.819 121.194 120.400 -0.042 0.000 2.271 71 D HA -0.019 4.621 4.640 -0.000 0.000 0.206 71 D C 0.582 176.851 176.300 -0.052 0.000 0.967 71 D CA 0.739 54.714 54.000 -0.042 0.000 0.867 71 D CB 0.479 41.258 40.800 -0.035 0.000 0.960 71 D HN 0.631 nan 8.370 nan 0.000 0.509 72 Q N -0.839 118.926 119.800 -0.059 0.000 2.575 72 Q HA 0.529 4.869 4.340 -0.000 0.000 0.290 72 Q C -1.849 174.104 176.000 -0.079 0.000 0.963 72 Q CA -0.892 54.869 55.803 -0.071 0.000 0.783 72 Q CB 2.508 31.206 28.738 -0.066 0.000 1.467 72 Q HN -0.107 nan 8.270 nan 0.000 0.402 73 V N 0.879 120.737 119.914 -0.094 0.000 2.686 73 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 73 V C -1.198 174.838 176.094 -0.096 0.000 1.065 73 V CA -0.206 62.032 62.300 -0.103 0.000 0.894 73 V CB 2.108 33.844 31.823 -0.146 0.000 1.004 73 V HN 0.886 nan 8.190 nan 0.000 0.424 74 S N 7.123 122.778 115.700 -0.075 0.000 2.513 74 S HA 0.795 5.265 4.470 -0.000 0.000 0.276 74 S C -0.869 173.696 174.600 -0.059 0.000 1.254 74 S CA -0.321 57.842 58.200 -0.061 0.000 1.053 74 S CB 0.375 63.549 63.200 -0.042 0.000 0.958 74 S HN 0.665 nan 8.310 nan 0.000 0.491 75 L N 4.876 126.065 121.223 -0.058 0.000 2.434 75 L HA 0.524 4.863 4.340 -0.000 0.000 0.260 75 L C -2.513 174.336 176.870 -0.036 0.000 0.983 75 L CA -2.592 52.218 54.840 -0.051 0.000 0.820 75 L CB 2.623 44.632 42.059 -0.084 0.000 1.361 75 L HN 0.475 nan 8.230 nan 0.000 0.410 76 P HA 0.019 nan 4.420 nan 0.000 0.268 76 P C 0.872 178.148 177.300 -0.040 0.000 1.205 76 P CA -0.202 62.889 63.100 -0.015 0.000 0.771 76 P CB 0.810 32.513 31.700 0.004 0.000 0.858 77 V N 2.536 122.411 119.914 -0.064 0.000 2.453 77 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 77 V C 2.155 178.202 176.094 -0.077 0.000 1.068 77 V CA 2.768 64.992 62.300 -0.127 0.000 1.070 77 V CB -1.333 30.388 31.823 -0.171 0.000 0.664 77 V HN 0.728 nan 8.190 nan 0.000 0.461 78 S N -0.843 114.835 115.700 -0.035 0.000 2.507 78 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 78 S C 1.687 176.292 174.600 0.009 0.000 0.988 78 S CA 0.677 58.871 58.200 -0.011 0.000 0.944 78 S CB -0.255 62.947 63.200 0.003 0.000 0.762 78 S HN 0.459 nan 8.310 nan 0.000 0.526 79 K N 1.141 121.543 120.400 0.003 0.000 2.426 79 K HA 0.339 4.659 4.320 -0.000 0.000 0.193 79 K C 0.795 177.408 176.600 0.022 0.000 1.028 79 K CA 0.347 56.641 56.287 0.013 0.000 1.047 79 K CB -0.248 32.250 32.500 -0.003 0.000 0.821 79 K HN 0.837 nan 8.250 nan 0.000 0.513 80 M N -3.844 115.784 119.600 0.046 0.000 2.721 80 M HA 0.336 4.816 4.480 -0.000 0.000 0.271 80 M C -1.476 174.946 176.300 0.202 0.000 1.259 80 M CA -1.127 54.254 55.300 0.135 0.000 0.835 80 M CB 1.418 34.093 32.600 0.125 0.000 1.689 80 M HN -0.092 nan 8.290 nan 0.000 0.470 81 W N 3.023 124.399 121.300 0.126 0.000 2.223 81 W HA 0.477 5.137 4.660 -0.000 0.000 0.334 81 W C -0.706 175.828 176.519 0.026 0.000 1.334 81 W CA 1.472 58.858 57.345 0.068 0.000 1.246 81 W CB 0.620 30.113 29.460 0.055 0.000 1.184 81 W HN 0.846 nan 8.180 nan 0.000 0.563 82 T N 3.991 117.989 114.554 -0.927 0.000 2.903 82 T HA 0.527 4.877 4.350 -0.000 0.000 0.299 82 T C -2.715 170.910 174.700 -1.791 0.000 1.093 82 T CA -2.391 59.007 62.100 -1.169 0.000 1.002 82 T CB 1.601 70.101 68.868 -0.613 0.000 1.127 82 T HN 0.153 nan 8.240 nan 0.000 0.488 83 P HA 0.148 nan 4.420 nan 0.000 0.265 83 P C -0.112 176.994 177.300 -0.323 0.000 1.193 83 P CA -0.070 62.613 63.100 -0.695 0.000 0.765 83 P CB 0.277 31.915 31.700 -0.104 0.000 0.823 84 D N 4.048 124.362 120.400 -0.143 0.000 2.896 84 D HA 0.041 4.681 4.640 -0.000 0.000 0.240 84 D C -0.178 176.116 176.300 -0.009 0.000 1.193 84 D CA -0.052 53.930 54.000 -0.031 0.000 0.983 84 D CB -0.567 40.296 40.800 0.105 0.000 1.074 84 D HN 0.253 nan 8.370 nan 0.000 0.496 85 L N 0.512 121.723 121.223 -0.019 0.000 2.453 85 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 85 L C 0.549 177.361 176.870 -0.098 0.000 1.182 85 L CA 0.155 54.975 54.840 -0.033 0.000 0.858 85 L CB 0.677 42.714 42.059 -0.038 0.000 1.120 85 L HN 0.095 nan 8.230 nan 0.000 0.474 86 S N 1.924 117.567 115.700 -0.096 0.000 2.548 86 S HA 0.567 5.037 4.470 -0.000 0.000 0.286 86 S C -0.752 173.761 174.600 -0.146 0.000 1.098 86 S CA -0.569 57.538 58.200 -0.155 0.000 0.930 86 S CB 1.458 64.512 63.200 -0.244 0.000 1.070 86 S HN 0.224 nan 8.310 nan 0.000 0.480 87 F N 2.580 122.559 119.950 0.048 0.000 2.404 87 F HA 0.291 4.817 4.527 -0.000 0.000 0.359 87 F C 0.803 176.671 175.800 0.113 0.000 1.134 87 F CA -0.356 57.706 58.000 0.103 0.000 1.160 87 F CB 0.113 39.140 39.000 0.044 0.000 1.186 87 F HN 0.669 nan 8.300 nan 0.000 0.526 88 Y N 1.562 121.966 120.300 0.174 0.000 2.403 88 Y HA -0.191 4.359 4.550 -0.000 0.000 0.291 88 Y C 1.925 177.914 175.900 0.147 0.000 1.143 88 Y CA 1.161 59.375 58.100 0.191 0.000 1.257 88 Y CB -0.229 38.340 38.460 0.182 0.000 0.984 88 Y HN 0.518 nan 8.280 nan 0.000 0.550 89 N N -0.497 118.375 118.700 0.288 0.000 2.235 89 N HA 0.217 4.957 4.740 -0.000 0.000 0.231 89 N C 0.003 175.623 175.510 0.183 0.000 1.177 89 N CA 0.274 53.441 53.050 0.196 0.000 0.874 89 N CB -0.200 38.372 38.487 0.142 0.000 1.097 89 N HN 0.012 nan 8.380 nan 0.000 0.518 90 A N 1.317 124.244 122.820 0.179 0.000 2.498 90 A HA 0.340 4.660 4.320 -0.000 0.000 0.239 90 A C 1.275 178.915 177.584 0.095 0.000 1.068 90 A CA -0.362 51.758 52.037 0.137 0.000 0.766 90 A CB -0.077 18.986 19.000 0.105 0.000 1.003 90 A HN 0.529 nan 8.150 nan 0.000 0.497 91 I N -1.426 119.193 120.570 0.082 0.000 4.154 91 I HA 0.607 4.777 4.170 -0.000 0.000 0.334 91 I C 0.500 176.625 176.117 0.012 0.000 1.371 91 I CA 0.328 61.654 61.300 0.044 0.000 1.110 91 I CB 0.183 38.212 38.000 0.049 0.000 1.085 91 I HN 0.534 nan 8.210 nan 0.000 0.398 92 A N 1.414 124.237 122.820 0.005 0.000 2.515 92 A HA 0.856 5.176 4.320 -0.000 0.000 0.296 92 A C -0.335 177.241 177.584 -0.013 0.000 1.094 92 A CA -0.316 51.715 52.037 -0.011 0.000 0.718 92 A CB 1.201 20.191 19.000 -0.016 0.000 1.307 92 A HN 0.315 nan 8.150 nan 0.000 0.408 93 A N 2.526 125.335 122.820 -0.018 0.000 2.488 93 A HA 0.577 4.897 4.320 -0.000 0.000 0.249 93 A C -1.907 175.676 177.584 -0.001 0.000 1.083 93 A CA -0.863 51.166 52.037 -0.013 0.000 0.768 93 A CB -0.708 18.281 19.000 -0.019 0.000 1.017 93 A HN 0.610 nan 8.150 nan 0.000 0.496 94 P HA 0.112 nan 4.420 nan 0.000 0.269 94 P C -0.580 176.740 177.300 0.033 0.000 1.209 94 P CA -0.035 63.073 63.100 0.014 0.000 0.776 94 P CB 0.725 32.481 31.700 0.093 0.000 0.876 95 E N 1.887 122.099 120.200 0.020 0.000 2.133 95 E HA 0.277 4.627 4.350 -0.000 0.000 0.274 95 E C -0.854 175.772 176.600 0.042 0.000 0.930 95 E CA -1.039 55.377 56.400 0.026 0.000 0.770 95 E CB 0.801 30.508 29.700 0.012 0.000 1.104 95 E HN 0.270 nan 8.360 nan 0.000 0.403 96 L N 5.570 126.822 121.223 0.047 0.000 2.367 96 L HA 0.129 4.469 4.340 -0.000 0.000 0.275 96 L C -0.013 176.879 176.870 0.038 0.000 1.129 96 L CA 0.593 55.463 54.840 0.051 0.000 0.839 96 L CB 0.617 42.708 42.059 0.054 0.000 1.133 96 L HN 0.764 nan 8.230 nan 0.000 0.453 97 L N 3.523 124.768 121.223 0.038 0.000 2.731 97 L HA 0.280 4.620 4.340 -0.000 0.000 0.240 97 L C 0.553 177.429 176.870 0.011 0.000 1.120 97 L CA -0.017 54.844 54.840 0.035 0.000 0.913 97 L CB -0.169 41.929 42.059 0.065 0.000 1.213 97 L HN 0.746 nan 8.230 nan 0.000 0.515 98 S N -0.422 115.270 115.700 -0.014 0.000 2.715 98 S HA 0.766 5.236 4.470 -0.000 0.000 0.307 98 S C -0.068 174.521 174.600 -0.019 0.000 1.119 98 S CA -0.688 57.483 58.200 -0.048 0.000 0.937 98 S CB 2.021 65.139 63.200 -0.136 0.000 1.150 98 S HN 0.026 nan 8.310 nan 0.000 0.521 99 A N 0.623 123.429 122.820 -0.024 0.000 2.520 99 A HA 0.283 4.603 4.320 -0.000 0.000 0.245 99 A C 0.022 177.629 177.584 0.039 0.000 1.072 99 A CA -0.163 51.875 52.037 0.002 0.000 0.761 99 A CB -0.563 18.431 19.000 -0.009 0.000 1.004 99 A HN 0.753 nan 8.150 nan 0.000 0.499 100 D N 2.054 122.488 120.400 0.055 0.000 2.608 100 D HA 0.220 4.860 4.640 -0.000 0.000 0.224 100 D C 0.169 176.510 176.300 0.067 0.000 1.123 100 D CA 0.539 54.599 54.000 0.099 0.000 1.030 100 D CB -0.455 40.389 40.800 0.074 0.000 1.093 100 D HN 0.485 nan 8.370 nan 0.000 0.497 101 R N -0.022 120.531 120.500 0.089 0.000 2.725 101 R HA 0.585 4.925 4.340 -0.000 0.000 0.277 101 R C -0.723 175.615 176.300 0.063 0.000 0.987 101 R CA -1.137 54.984 56.100 0.034 0.000 0.901 101 R CB 2.142 32.449 30.300 0.012 0.000 1.207 101 R HN 0.031 nan 8.270 nan 0.000 0.463 102 V N -1.150 118.756 119.914 -0.014 0.000 2.815 102 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 102 V C -0.401 175.661 176.094 -0.053 0.000 1.064 102 V CA -0.778 61.511 62.300 -0.020 0.000 0.952 102 V CB 2.080 33.842 31.823 -0.101 0.000 1.020 102 V HN 0.410 nan 8.190 nan 0.000 0.439 103 V N 3.667 123.537 119.914 -0.074 0.000 2.398 103 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 103 V C -0.018 175.995 176.094 -0.134 0.000 1.026 103 V CA -0.463 61.780 62.300 -0.095 0.000 0.868 103 V CB 1.543 33.318 31.823 -0.080 0.000 0.982 103 V HN 0.803 nan 8.190 nan 0.000 0.443 104 V N 4.105 123.945 119.914 -0.123 0.000 2.427 104 V HA 0.466 4.586 4.120 -0.000 0.000 0.286 104 V C 0.428 176.460 176.094 -0.102 0.000 1.034 104 V CA -0.122 62.108 62.300 -0.117 0.000 0.893 104 V CB 1.661 33.424 31.823 -0.100 0.000 0.982 104 V HN 0.917 nan 8.190 nan 0.000 0.452 105 S N 2.950 118.590 115.700 -0.099 0.000 2.730 105 S HA 0.349 4.819 4.470 -0.000 0.000 0.284 105 S C 1.127 175.687 174.600 -0.065 0.000 1.153 105 S CA -0.837 57.314 58.200 -0.081 0.000 0.995 105 S CB 1.273 64.424 63.200 -0.083 0.000 1.058 105 S HN 0.722 nan 8.310 nan 0.000 0.552 106 K N 0.860 121.227 120.400 -0.056 0.000 2.209 106 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 106 K C 0.772 177.350 176.600 -0.036 0.000 1.048 106 K CA 1.529 57.789 56.287 -0.044 0.000 0.940 106 K CB -0.221 32.256 32.500 -0.038 0.000 0.729 106 K HN 0.611 nan 8.250 nan 0.000 0.451 107 D N -1.179 119.195 120.400 -0.044 0.000 2.339 107 D HA 0.035 4.675 4.640 -0.000 0.000 0.217 107 D C 0.978 177.245 176.300 -0.055 0.000 1.050 107 D CA 0.619 54.593 54.000 -0.043 0.000 0.856 107 D CB 0.348 41.120 40.800 -0.046 0.000 0.922 107 D HN 0.219 nan 8.370 nan 0.000 0.518 108 G N 0.201 108.968 108.800 -0.054 0.000 2.175 108 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 108 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 108 G C 0.303 175.112 174.900 -0.152 0.000 0.982 108 G CA 0.227 45.289 45.100 -0.064 0.000 0.641 108 G HN 0.805 nan 8.290 nan 0.000 0.527 109 S N -0.432 115.175 115.700 -0.156 0.000 2.548 109 S HA 0.665 5.135 4.470 -0.000 0.000 0.277 109 S C 0.118 174.533 174.600 -0.309 0.000 1.315 109 S CA -0.198 57.864 58.200 -0.231 0.000 1.050 109 S CB 2.492 65.590 63.200 -0.170 0.000 0.918 109 S HN 1.053 nan 8.310 nan 0.000 0.497 110 V N 4.295 123.864 119.914 -0.575 0.000 2.513 110 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 110 V C -0.076 175.569 176.094 -0.748 0.000 1.035 110 V CA -0.769 61.087 62.300 -0.740 0.000 0.889 110 V CB 1.234 32.339 31.823 -1.197 0.000 0.988 110 V HN 0.912 nan 8.190 nan 0.000 0.440 111 I N 4.513 124.831 120.570 -0.421 0.000 2.509 111 I HA 0.520 4.690 4.170 -0.000 0.000 0.293 111 I C -1.502 174.596 176.117 -0.031 0.000 1.020 111 I CA -0.800 60.374 61.300 -0.210 0.000 1.088 111 I CB 2.079 40.006 38.000 -0.123 0.000 1.267 111 I HN 0.610 nan 8.210 nan 0.000 0.430 112 Y N 6.126 126.371 120.300 -0.093 0.000 2.362 112 Y HA 0.532 5.082 4.550 -0.000 0.000 0.326 112 Y C -1.519 174.384 175.900 0.004 0.000 1.083 112 Y CA -1.227 56.877 58.100 0.007 0.000 1.073 112 Y CB 1.678 40.258 38.460 0.201 0.000 1.211 112 Y HN 0.188 nan 8.280 nan 0.000 0.433 113 V N 8.735 128.501 119.914 -0.247 0.000 2.383 113 V HA 0.328 4.448 4.120 -0.000 0.000 0.261 113 V C -2.383 173.448 176.094 -0.438 0.000 0.987 113 V CA -1.406 60.688 62.300 -0.344 0.000 0.853 113 V CB 0.864 32.528 31.823 -0.264 0.000 1.095 113 V HN 0.613 nan 8.190 nan 0.000 0.461 114 P HA 0.171 nan 4.420 nan 0.000 0.271 114 P C -0.171 177.033 177.300 -0.161 0.000 1.220 114 P CA 0.380 63.286 63.100 -0.323 0.000 0.768 114 P CB 1.435 32.953 31.700 -0.303 0.000 0.848 115 S N 2.888 118.503 115.700 -0.142 0.000 2.457 115 S HA 0.331 4.801 4.470 -0.000 0.000 0.289 115 S C -0.580 174.093 174.600 0.122 0.000 1.163 115 S CA -0.402 57.826 58.200 0.045 0.000 1.078 115 S CB 0.130 63.316 63.200 -0.025 0.000 0.987 115 S HN 0.371 nan 8.310 nan 0.000 0.482 116 Q N 2.361 122.273 119.800 0.188 0.000 2.397 116 Q HA 0.429 4.769 4.340 -0.000 0.000 0.275 116 Q C -0.989 175.056 176.000 0.075 0.000 1.090 116 Q CA -0.821 55.056 55.803 0.123 0.000 0.809 116 Q CB 2.340 31.173 28.738 0.159 0.000 1.362 116 Q HN 0.699 nan 8.270 nan 0.000 0.431 117 R N 1.432 121.948 120.500 0.027 0.000 2.229 117 R HA 0.536 4.876 4.340 -0.000 0.000 0.328 117 R C -1.449 174.810 176.300 -0.068 0.000 1.009 117 R CA -0.237 55.857 56.100 -0.010 0.000 0.864 117 R CB 0.727 31.025 30.300 -0.004 0.000 1.085 117 R HN 0.398 nan 8.270 nan 0.000 0.453 118 V N 5.067 124.916 119.914 -0.108 0.000 2.588 118 V HA 0.482 4.602 4.120 -0.000 0.000 0.304 118 V C -0.246 175.833 176.094 -0.026 0.000 1.042 118 V CA -0.908 61.279 62.300 -0.188 0.000 0.877 118 V CB 1.704 33.197 31.823 -0.551 0.000 0.996 118 V HN 0.748 nan 8.190 nan 0.000 0.425 119 R N 3.741 124.234 120.500 -0.012 0.000 2.532 119 R HA 0.798 5.138 4.340 -0.000 0.000 0.295 119 R C -1.565 174.807 176.300 0.120 0.000 0.968 119 R CA -0.332 55.742 56.100 -0.043 0.000 0.916 119 R CB 1.547 31.805 30.300 -0.071 0.000 1.124 119 R HN 0.706 nan 8.270 nan 0.000 0.463 120 F N -1.073 118.856 119.950 -0.036 0.000 2.686 120 F HA 0.398 4.925 4.527 -0.000 0.000 0.311 120 F C -0.595 175.209 175.800 0.007 0.000 1.128 120 F CA -1.205 56.792 58.000 -0.006 0.000 0.946 120 F CB 0.999 40.004 39.000 0.009 0.000 1.336 120 F HN 0.435 nan 8.300 nan 0.000 0.457 121 T N -0.782 113.867 114.554 0.158 0.000 2.910 121 T HA 0.554 4.904 4.350 -0.000 0.000 0.293 121 T C -0.693 174.094 174.700 0.145 0.000 1.015 121 T CA -0.469 61.672 62.100 0.068 0.000 1.094 121 T CB 1.138 70.047 68.868 0.068 0.000 0.968 121 T HN 1.225 nan 8.240 nan 0.000 0.521 122 c N 3.283 121.913 118.600 0.050 0.000 2.931 122 c HA 0.434 5.004 4.570 -0.000 0.000 0.370 122 c C -1.014 173.086 174.090 0.017 0.000 1.071 122 c CA -0.800 55.573 56.329 0.073 0.000 1.266 122 c CB 1.033 43.598 42.510 0.091 0.000 1.691 122 c HN 1.079 nan 8.230 nan 0.000 0.511 123 D N 3.726 124.129 120.400 0.005 0.000 2.346 123 D HA 0.225 4.865 4.640 -0.000 0.000 0.260 123 D C 0.576 176.849 176.300 -0.044 0.000 1.252 123 D CA 0.235 54.224 54.000 -0.018 0.000 0.895 123 D CB 0.596 41.384 40.800 -0.020 0.000 1.097 123 D HN 0.651 nan 8.370 nan 0.000 0.489 124 L N 5.031 126.229 121.223 -0.043 0.000 2.741 124 L HA 0.217 4.557 4.340 -0.000 0.000 0.237 124 L C 2.153 178.981 176.870 -0.071 0.000 1.178 124 L CA -0.295 54.503 54.840 -0.070 0.000 0.973 124 L CB 0.094 42.135 42.059 -0.030 0.000 1.255 124 L HN 0.510 nan 8.230 nan 0.000 0.498 125 I N 0.686 121.221 120.570 -0.057 0.000 2.335 125 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 125 I C 1.196 177.277 176.117 -0.060 0.000 1.129 125 I CA 1.396 62.668 61.300 -0.047 0.000 1.402 125 I CB 0.246 38.224 38.000 -0.036 0.000 1.069 125 I HN 0.456 nan 8.210 nan 0.000 0.424 126 N N -0.139 118.509 118.700 -0.088 0.000 2.251 126 N HA 0.039 4.779 4.740 -0.000 0.000 0.217 126 N C 1.217 176.645 175.510 -0.137 0.000 1.124 126 N CA 0.141 53.133 53.050 -0.096 0.000 0.843 126 N CB 0.824 39.256 38.487 -0.092 0.000 1.024 126 N HN 0.187 nan 8.380 nan 0.000 0.501 127 V N 0.217 120.034 119.914 -0.162 0.000 2.759 127 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 127 V C 0.583 176.607 176.094 -0.117 0.000 1.080 127 V CA 1.510 63.664 62.300 -0.244 0.000 1.101 127 V CB -0.048 31.618 31.823 -0.261 0.000 0.698 127 V HN 0.063 nan 8.190 nan 0.000 0.477 128 D N 0.439 120.805 120.400 -0.057 0.000 2.894 128 D HA 0.187 4.827 4.640 -0.000 0.000 0.248 128 D C 0.286 176.572 176.300 -0.024 0.000 1.291 128 D CA 0.333 54.323 54.000 -0.017 0.000 0.840 128 D CB -0.142 40.659 40.800 0.001 0.000 1.044 128 D HN 0.646 nan 8.370 nan 0.000 0.484 129 T N -3.971 110.558 114.554 -0.041 0.000 2.901 129 T HA 0.290 4.640 4.350 -0.000 0.000 0.293 129 T C 1.036 175.717 174.700 -0.032 0.000 1.084 129 T CA -0.710 61.369 62.100 -0.034 0.000 1.008 129 T CB 2.005 70.847 68.868 -0.044 0.000 1.170 129 T HN -0.184 nan 8.240 nan 0.000 0.509 130 E N 0.538 120.725 120.200 -0.021 0.000 2.085 130 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 130 E C -0.789 175.797 176.600 -0.023 0.000 0.994 130 E CA 1.677 58.069 56.400 -0.014 0.000 0.801 130 E CB -1.252 28.443 29.700 -0.008 0.000 0.743 130 E HN 0.546 nan 8.360 nan 0.000 0.453 131 P HA 0.083 nan 4.420 nan 0.000 0.225 131 P C 0.549 177.808 177.300 -0.068 0.000 1.156 131 P CA 1.172 64.247 63.100 -0.041 0.000 0.787 131 P CB 0.012 31.687 31.700 -0.042 0.000 0.802 132 G N -0.304 108.438 108.800 -0.096 0.000 2.741 132 G HA2 0.058 4.018 3.960 -0.000 0.000 0.222 132 G HA3 0.058 4.018 3.960 -0.000 0.000 0.222 132 G C -0.337 174.426 174.900 -0.229 0.000 1.364 132 G CA -0.524 44.470 45.100 -0.177 0.000 0.866 132 G HN 0.429 nan 8.290 nan 0.000 0.555 133 A N -0.784 121.794 122.820 -0.403 0.000 2.312 133 A HA 0.855 5.175 4.320 -0.000 0.000 0.326 133 A C 0.354 177.766 177.584 -0.286 0.000 1.172 133 A CA 0.665 52.487 52.037 -0.359 0.000 0.821 133 A CB 1.351 20.070 19.000 -0.467 0.000 1.166 133 A HN 1.476 nan 8.150 nan 0.000 0.493 134 T N 1.396 115.836 114.554 -0.190 0.000 2.797 134 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 134 T C -0.592 173.972 174.700 -0.226 0.000 0.991 134 T CA -0.117 61.867 62.100 -0.193 0.000 0.979 134 T CB 0.437 69.227 68.868 -0.130 0.000 0.943 134 T HN 0.748 nan 8.240 nan 0.000 0.444 135 c N 2.870 121.200 118.600 -0.450 0.000 2.971 135 c HA 0.761 5.330 4.570 -0.000 0.000 0.310 135 c C -0.071 173.778 174.090 -0.401 0.000 1.285 135 c CA -1.151 54.943 56.329 -0.393 0.000 1.593 135 c CB 1.748 44.008 42.510 -0.417 0.000 2.076 135 c HN 0.848 nan 8.230 nan 0.000 0.472 136 R N 0.769 121.157 120.500 -0.187 0.000 2.744 136 R HA 0.805 5.145 4.340 -0.000 0.000 0.279 136 R C -1.698 174.421 176.300 -0.302 0.000 0.977 136 R CA -0.559 55.448 56.100 -0.155 0.000 0.906 136 R CB 1.837 32.081 30.300 -0.095 0.000 1.197 136 R HN 0.617 nan 8.270 nan 0.000 0.463 137 I N 1.770 122.194 120.570 -0.243 0.000 2.478 137 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 137 I C -0.630 175.409 176.117 -0.131 0.000 1.042 137 I CA -0.626 60.487 61.300 -0.311 0.000 1.067 137 I CB 2.176 39.990 38.000 -0.310 0.000 1.233 137 I HN 0.338 nan 8.210 nan 0.000 0.431 138 K N 6.389 126.774 120.400 -0.025 0.000 2.274 138 K HA 0.762 5.082 4.320 -0.000 0.000 0.262 138 K C -1.647 175.016 176.600 0.105 0.000 0.961 138 K CA -0.461 55.827 56.287 0.001 0.000 0.833 138 K CB 1.788 34.275 32.500 -0.021 0.000 1.102 138 K HN 0.419 nan 8.250 nan 0.000 0.436 139 V N 2.573 122.504 119.914 0.029 0.000 2.638 139 V HA 0.783 4.903 4.120 -0.000 0.000 0.306 139 V C 0.011 176.191 176.094 0.142 0.000 1.052 139 V CA -0.619 61.704 62.300 0.039 0.000 0.885 139 V CB 1.639 33.446 31.823 -0.027 0.000 0.999 139 V HN 1.008 nan 8.190 nan 0.000 0.424 140 G N 1.432 110.385 108.800 0.255 0.000 2.576 140 G HA2 0.491 4.451 3.960 -0.000 0.000 0.290 140 G HA3 0.491 4.451 3.960 -0.000 0.000 0.290 140 G C -0.985 174.045 174.900 0.217 0.000 1.442 140 G CA -0.483 44.782 45.100 0.274 0.000 0.792 140 G HN 0.652 nan 8.290 nan 0.000 0.491 141 S N -0.251 115.444 115.700 -0.009 0.000 2.537 141 S HA 0.053 4.523 4.470 -0.000 0.000 0.286 141 S C 1.074 175.734 174.600 0.099 0.000 1.299 141 S CA -0.152 57.939 58.200 -0.182 0.000 1.067 141 S CB 0.138 62.886 63.200 -0.753 0.000 0.864 141 S HN 0.542 nan 8.310 nan 0.000 0.494 142 W N 3.637 124.846 121.300 -0.151 0.000 2.409 142 W HA -0.102 4.558 4.660 -0.000 0.000 0.299 142 W C 1.652 178.050 176.519 -0.202 0.000 1.203 142 W CA 1.542 58.730 57.345 -0.263 0.000 1.298 142 W CB -0.186 29.122 29.460 -0.254 0.000 1.127 142 W HN 0.891 nan 8.180 nan 0.000 0.528 143 T N -3.971 110.599 114.554 0.027 0.000 3.043 143 T HA 0.155 4.505 4.350 -0.000 0.000 0.272 143 T C -0.648 174.047 174.700 -0.009 0.000 0.990 143 T CA -0.201 61.867 62.100 -0.053 0.000 0.897 143 T CB -0.307 68.498 68.868 -0.106 0.000 1.111 143 T HN -0.071 nan 8.240 nan 0.000 0.529 144 H N 3.228 122.381 119.070 0.138 0.000 2.541 144 H HA 0.520 5.076 4.556 -0.000 0.000 0.316 144 H C -0.304 174.915 175.328 -0.183 0.000 1.043 144 H CA -0.858 55.204 56.048 0.024 0.000 1.232 144 H CB 0.860 30.656 29.762 0.057 0.000 1.406 144 H HN 0.434 nan 8.280 nan 0.000 0.469 145 D N 0.975 121.162 120.400 -0.355 0.000 2.414 145 D HA -0.078 4.562 4.640 -0.000 0.000 0.251 145 D C 1.092 177.233 176.300 -0.265 0.000 1.252 145 D CA -0.710 52.796 54.000 -0.824 0.000 0.999 145 D CB 0.669 41.002 40.800 -0.778 0.000 1.093 145 D HN 0.556 nan 8.370 nan 0.000 0.515 146 N N -0.333 118.233 118.700 -0.223 0.000 2.467 146 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 146 N C 0.765 176.269 175.510 -0.010 0.000 1.106 146 N CA 0.444 53.477 53.050 -0.028 0.000 0.892 146 N CB -0.108 38.384 38.487 0.009 0.000 0.969 146 N HN 0.198 nan 8.380 nan 0.000 0.454 147 K N 0.519 120.894 120.400 -0.042 0.000 2.280 147 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 147 K C 1.363 177.959 176.600 -0.007 0.000 1.047 147 K CA 0.986 57.259 56.287 -0.025 0.000 0.942 147 K CB 0.040 32.519 32.500 -0.035 0.000 0.739 147 K HN 0.583 nan 8.250 nan 0.000 0.457 148 Q N -1.885 117.929 119.800 0.023 0.000 2.431 148 Q HA 0.164 4.504 4.340 -0.000 0.000 0.244 148 Q C -0.416 175.629 176.000 0.075 0.000 0.880 148 Q CA -0.071 55.757 55.803 0.042 0.000 0.954 148 Q CB 0.703 29.500 28.738 0.098 0.000 1.105 148 Q HN 0.082 nan 8.270 nan 0.000 0.558 149 F N 1.077 121.002 119.950 -0.042 0.000 2.659 149 F HA 0.608 5.135 4.527 -0.000 0.000 0.342 149 F C -1.533 174.271 175.800 0.006 0.000 1.168 149 F CA -1.158 56.830 58.000 -0.020 0.000 1.003 149 F CB 1.136 40.164 39.000 0.047 0.000 1.267 149 F HN -0.148 nan 8.300 nan 0.000 0.463 150 A N 7.070 129.912 122.820 0.038 0.000 2.318 150 A HA 0.679 4.999 4.320 -0.000 0.000 0.317 150 A C -1.211 176.396 177.584 0.038 0.000 1.159 150 A CA -0.676 51.409 52.037 0.080 0.000 0.799 150 A CB 0.774 19.789 19.000 0.025 0.000 1.194 150 A HN 0.772 nan 8.150 nan 0.000 0.479 151 L N 3.760 125.071 121.223 0.146 0.000 2.367 151 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 151 L C 0.040 176.957 176.870 0.079 0.000 1.129 151 L CA -0.028 54.892 54.840 0.134 0.000 0.839 151 L CB 0.568 42.755 42.059 0.213 0.000 1.133 151 L HN 0.743 nan 8.230 nan 0.000 0.453 152 I N -0.285 120.317 120.570 0.055 0.000 3.002 152 I HA 0.791 4.961 4.170 -0.000 0.000 0.310 152 I C -0.421 175.727 176.117 0.052 0.000 1.087 152 I CA -0.447 60.881 61.300 0.045 0.000 1.017 152 I CB 2.461 40.475 38.000 0.023 0.000 1.226 152 I HN 0.431 nan 8.210 nan 0.000 0.443 153 T N 1.006 115.589 114.554 0.049 0.000 2.754 153 T HA 0.612 4.962 4.350 -0.000 0.000 0.296 153 T C -0.151 174.571 174.700 0.037 0.000 1.205 153 T CA -0.072 62.058 62.100 0.050 0.000 1.009 153 T CB 1.445 70.364 68.868 0.084 0.000 1.368 153 T HN 1.114 nan 8.240 nan 0.000 0.509 154 G N 0.652 109.474 108.800 0.037 0.000 2.664 154 G HA2 0.391 4.351 3.960 -0.000 0.000 0.242 154 G HA3 0.391 4.351 3.960 -0.000 0.000 0.242 154 G C -0.242 174.675 174.900 0.029 0.000 1.225 154 G CA -0.200 44.917 45.100 0.029 0.000 0.849 154 G HN 0.792 nan 8.290 nan 0.000 0.581 155 E N -0.232 119.982 120.200 0.022 0.000 2.392 155 E HA 0.018 4.368 4.350 -0.000 0.000 0.259 155 E C 0.988 177.601 176.600 0.021 0.000 1.108 155 E CA -0.490 55.922 56.400 0.020 0.000 0.916 155 E CB 0.738 30.447 29.700 0.015 0.000 0.989 155 E HN 0.452 nan 8.360 nan 0.000 0.432 156 E N 1.537 121.749 120.200 0.020 0.000 2.233 156 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 156 E C 1.711 178.320 176.600 0.014 0.000 1.004 156 E CA 1.138 57.549 56.400 0.018 0.000 0.819 156 E CB -0.394 29.315 29.700 0.016 0.000 0.738 156 E HN 0.779 nan 8.360 nan 0.000 0.478 157 G N 1.044 109.851 108.800 0.013 0.000 2.552 157 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 157 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 157 G C 1.675 176.581 174.900 0.010 0.000 1.240 157 G CA 1.562 46.669 45.100 0.011 0.000 0.796 157 G HN 0.356 nan 8.290 nan 0.000 0.568 158 V N 0.226 120.148 119.914 0.012 0.000 3.041 158 V HA 0.203 4.323 4.120 -0.000 0.000 0.260 158 V C 1.025 177.125 176.094 0.009 0.000 1.105 158 V CA 0.123 62.430 62.300 0.011 0.000 1.125 158 V CB -0.322 31.510 31.823 0.016 0.000 0.730 158 V HN 0.035 nan 8.190 nan 0.000 0.479 159 V N 3.261 123.185 119.914 0.016 0.000 2.450 159 V HA 0.165 4.285 4.120 -0.000 0.000 0.281 159 V C 0.325 176.420 176.094 0.003 0.000 1.019 159 V CA 0.784 63.098 62.300 0.022 0.000 1.062 159 V CB -0.272 31.577 31.823 0.043 0.000 0.979 159 V HN 0.758 nan 8.190 nan 0.000 0.477 160 N N 4.563 123.252 118.700 -0.019 0.000 2.710 160 N HA 0.352 5.092 4.740 -0.000 0.000 0.244 160 N C 0.739 176.201 175.510 -0.080 0.000 1.321 160 N CA -0.442 52.574 53.050 -0.057 0.000 0.758 160 N CB 0.733 39.162 38.487 -0.096 0.000 1.284 160 N HN 0.585 nan 8.380 nan 0.000 0.530 161 I N 1.070 121.622 120.570 -0.029 0.000 2.394 161 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 161 I C 2.150 178.226 176.117 -0.068 0.000 1.136 161 I CA 1.004 62.297 61.300 -0.012 0.000 1.425 161 I CB 0.068 38.087 38.000 0.031 0.000 1.079 161 I HN 0.463 nan 8.210 nan 0.000 0.425 162 A N -0.141 122.630 122.820 -0.082 0.000 2.251 162 A HA -0.077 4.243 4.320 -0.000 0.000 0.209 162 A C 2.124 179.660 177.584 -0.080 0.000 1.187 162 A CA 0.314 52.305 52.037 -0.076 0.000 0.823 162 A CB -0.518 18.431 19.000 -0.084 0.000 0.846 162 A HN 0.428 nan 8.150 nan 0.000 0.486 163 E N -0.723 119.348 120.200 -0.215 0.000 2.114 163 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 163 E C 0.479 176.919 176.600 -0.266 0.000 1.008 163 E CA 1.702 57.896 56.400 -0.344 0.000 0.810 163 E CB -0.142 29.157 29.700 -0.669 0.000 0.739 163 E HN 0.766 nan 8.360 nan 0.000 0.456 164 Y N -1.585 118.694 120.300 -0.034 0.000 2.531 164 Y HA 0.209 4.759 4.550 -0.000 0.000 0.249 164 Y C -0.051 175.799 175.900 -0.083 0.000 1.168 164 Y CA -0.949 57.094 58.100 -0.095 0.000 1.226 164 Y CB -0.313 38.003 38.460 -0.240 0.000 1.177 164 Y HN -0.034 nan 8.280 nan 0.000 0.527 165 F N 2.504 122.429 119.950 -0.042 0.000 2.607 165 F HA 0.268 4.795 4.527 -0.000 0.000 0.374 165 F C -0.050 175.736 175.800 -0.023 0.000 1.104 165 F CA 0.262 58.225 58.000 -0.062 0.000 1.296 165 F CB 0.488 39.449 39.000 -0.065 0.000 1.085 165 F HN 0.048 nan 8.300 nan 0.000 0.584 166 D N 3.754 123.743 120.400 -0.685 0.000 2.738 166 D HA 0.268 4.908 4.640 -0.000 0.000 0.218 166 D C -1.724 174.234 176.300 -0.570 0.000 1.345 166 D CA -0.248 53.511 54.000 -0.402 0.000 0.943 166 D CB 1.609 42.295 40.800 -0.190 0.000 1.514 166 D HN 0.496 nan 8.370 nan 0.000 0.585 167 S N 3.689 119.194 115.700 -0.325 0.000 2.548 167 S HA 0.607 5.077 4.470 -0.000 0.000 0.276 167 S C -2.182 172.407 174.600 -0.019 0.000 1.129 167 S CA -1.158 56.944 58.200 -0.163 0.000 0.931 167 S CB 1.926 65.111 63.200 -0.025 0.000 1.068 167 S HN 0.305 nan 8.310 nan 0.000 0.480 168 P HA 0.117 nan 4.420 nan 0.000 0.229 168 P C 0.685 177.935 177.300 -0.083 0.000 1.160 168 P CA 0.519 63.592 63.100 -0.045 0.000 0.777 168 P CB 0.284 31.950 31.700 -0.057 0.000 0.814 169 K N -1.186 119.116 120.400 -0.163 0.000 2.313 169 K HA 0.202 4.522 4.320 -0.000 0.000 0.197 169 K C 0.459 176.772 176.600 -0.479 0.000 1.061 169 K CA 0.504 56.531 56.287 -0.433 0.000 0.980 169 K CB 0.242 32.263 32.500 -0.798 0.000 0.888 169 K HN 0.170 nan 8.250 nan 0.000 0.502 170 F N 1.092 121.162 119.950 0.200 0.000 2.561 170 F HA 0.318 4.845 4.527 -0.000 0.000 0.321 170 F C 0.034 176.032 175.800 0.329 0.000 1.065 170 F CA -1.319 56.862 58.000 0.302 0.000 0.934 170 F CB 1.202 40.460 39.000 0.431 0.000 1.215 170 F HN -0.258 nan 8.300 nan 0.000 0.471 171 D N 2.211 122.883 120.400 0.453 0.000 2.233 171 D HA 0.288 4.928 4.640 -0.000 0.000 0.240 171 D C -0.881 175.524 176.300 0.175 0.000 1.074 171 D CA -0.328 53.843 54.000 0.285 0.000 0.838 171 D CB 2.246 43.152 40.800 0.177 0.000 1.124 171 D HN 0.294 nan 8.370 nan 0.000 0.475 172 L N 3.529 124.696 121.223 -0.094 0.000 2.260 172 L HA 0.202 4.542 4.340 -0.000 0.000 0.289 172 L C 0.413 177.220 176.870 -0.105 0.000 1.057 172 L CA 0.062 54.701 54.840 -0.335 0.000 0.811 172 L CB 0.600 42.019 42.059 -1.066 0.000 1.184 172 L HN 0.428 nan 8.230 nan 0.000 0.429 173 L N 3.185 124.406 121.223 -0.004 0.000 2.298 173 L HA 0.282 4.622 4.340 -0.000 0.000 0.209 173 L C 0.430 177.303 176.870 0.005 0.000 1.084 173 L CA 0.562 55.410 54.840 0.013 0.000 0.816 173 L CB -0.126 41.950 42.059 0.028 0.000 0.967 173 L HN 0.833 nan 8.230 nan 0.000 0.460 174 S N -1.265 114.445 115.700 0.017 0.000 2.578 174 S HA 0.769 5.239 4.470 -0.000 0.000 0.272 174 S C -1.118 173.515 174.600 0.054 0.000 1.145 174 S CA -0.411 57.801 58.200 0.020 0.000 0.835 174 S CB 2.182 65.396 63.200 0.022 0.000 1.104 174 S HN 0.079 nan 8.310 nan 0.000 0.458 175 A N 1.263 124.108 122.820 0.041 0.000 2.485 175 A HA 0.845 5.165 4.320 -0.000 0.000 0.285 175 A C -0.292 177.320 177.584 0.048 0.000 1.045 175 A CA -0.147 51.932 52.037 0.070 0.000 0.792 175 A CB 0.924 19.938 19.000 0.023 0.000 1.307 175 A HN 1.919 nan 8.150 nan 0.000 0.406 176 T N -0.416 114.173 114.554 0.057 0.000 2.864 176 T HA 0.848 5.198 4.350 -0.000 0.000 0.289 176 T C -0.670 174.057 174.700 0.044 0.000 1.082 176 T CA -0.631 61.494 62.100 0.042 0.000 1.009 176 T CB 1.740 70.626 68.868 0.030 0.000 1.234 176 T HN 1.238 nan 8.240 nan 0.000 0.526 177 Q N -0.191 119.636 119.800 0.045 0.000 2.379 177 Q HA 0.704 5.044 4.340 -0.000 0.000 0.278 177 Q C -1.209 174.816 176.000 0.043 0.000 1.068 177 Q CA -1.071 54.759 55.803 0.045 0.000 0.816 177 Q CB 2.058 30.849 28.738 0.088 0.000 1.387 177 Q HN 0.838 nan 8.270 nan 0.000 0.413 178 S N 1.468 117.187 115.700 0.032 0.000 2.578 178 S HA 0.737 5.207 4.470 -0.000 0.000 0.301 178 S C -0.885 173.743 174.600 0.047 0.000 1.091 178 S CA -0.866 57.353 58.200 0.031 0.000 1.032 178 S CB 1.611 64.819 63.200 0.013 0.000 1.064 178 S HN 0.618 nan 8.310 nan 0.000 0.508 179 L N 2.499 123.752 121.223 0.050 0.000 2.305 179 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 179 L C -1.160 175.736 176.870 0.044 0.000 1.013 179 L CA -0.375 54.502 54.840 0.063 0.000 0.819 179 L CB 0.943 43.046 42.059 0.074 0.000 1.227 179 L HN 0.826 nan 8.230 nan 0.000 0.417 180 N N 4.164 122.891 118.700 0.044 0.000 2.312 180 N HA 0.584 5.324 4.740 -0.000 0.000 0.296 180 N C -1.351 174.186 175.510 0.045 0.000 1.193 180 N CA -0.732 52.334 53.050 0.026 0.000 0.773 180 N CB 2.606 41.094 38.487 0.002 0.000 1.435 180 N HN 0.501 nan 8.380 nan 0.000 0.484 181 R N 1.083 121.602 120.500 0.032 0.000 2.531 181 R HA 0.293 4.633 4.340 -0.000 0.000 0.293 181 R C -1.460 174.850 176.300 0.016 0.000 1.124 181 R CA -0.590 55.541 56.100 0.051 0.000 0.945 181 R CB 0.721 31.044 30.300 0.040 0.000 1.195 181 R HN 0.393 nan 8.270 nan 0.000 0.433 182 K N 2.957 123.375 120.400 0.030 0.000 2.426 182 K HA 0.304 4.624 4.320 -0.000 0.000 0.251 182 K C -1.124 175.404 176.600 -0.121 0.000 0.941 182 K CA -1.090 55.123 56.287 -0.124 0.000 0.808 182 K CB 2.273 34.571 32.500 -0.337 0.000 1.265 182 K HN 0.339 nan 8.250 nan 0.000 0.432 183 K N 1.677 121.966 120.400 -0.186 0.000 2.172 183 K HA 0.320 4.640 4.320 -0.000 0.000 0.276 183 K C -1.210 175.229 176.600 -0.268 0.000 1.013 183 K CA 0.036 56.273 56.287 -0.083 0.000 0.913 183 K CB 0.420 32.895 32.500 -0.041 0.000 1.055 183 K HN 0.403 nan 8.250 nan 0.000 0.461 184 Y N 1.012 121.341 120.300 0.048 0.000 2.650 184 Y HA 0.253 4.803 4.550 -0.000 0.000 0.331 184 Y C 1.536 177.431 175.900 -0.008 0.000 1.082 184 Y CA -0.618 57.478 58.100 -0.006 0.000 1.171 184 Y CB 1.891 40.304 38.460 -0.079 0.000 1.326 184 Y HN 0.701 nan 8.280 nan 0.000 0.513 185 S N -0.310 115.476 115.700 0.143 0.000 2.399 185 S HA -0.207 4.263 4.470 -0.000 0.000 0.231 185 S C 1.945 176.577 174.600 0.052 0.000 1.022 185 S CA 1.498 59.739 58.200 0.069 0.000 0.983 185 S CB -0.642 62.588 63.200 0.049 0.000 0.803 185 S HN 0.886 nan 8.310 nan 0.000 0.480 186 C N 0.440 119.765 119.300 0.042 0.000 2.432 186 C HA 0.214 4.674 4.460 -0.000 0.000 0.280 186 C C 1.026 176.039 174.990 0.039 0.000 1.353 186 C CA -1.329 57.693 59.018 0.007 0.000 1.766 186 C CB -1.703 25.996 27.740 -0.069 0.000 1.924 186 C HN 0.513 nan 8.230 nan 0.000 0.509 187 C N -0.178 119.175 119.300 0.088 0.000 2.783 187 C HA 0.447 4.907 4.460 -0.000 0.000 0.312 187 C C 1.243 176.289 174.990 0.093 0.000 1.182 187 C CA -0.523 58.559 59.018 0.106 0.000 1.432 187 C CB 1.419 29.279 27.740 0.200 0.000 1.933 187 C HN 0.615 nan 8.230 nan 0.000 0.473 188 E N 1.530 121.763 120.200 0.054 0.000 2.095 188 E HA -0.231 4.119 4.350 -0.000 0.000 0.212 188 E C 0.746 177.367 176.600 0.035 0.000 1.044 188 E CA 1.949 58.368 56.400 0.033 0.000 0.857 188 E CB 0.152 29.860 29.700 0.014 0.000 0.764 188 E HN 0.718 nan 8.360 nan 0.000 0.462 189 N N -0.590 118.124 118.700 0.024 0.000 2.502 189 N HA 0.261 5.001 4.740 -0.000 0.000 0.280 189 N C -0.306 175.215 175.510 0.019 0.000 1.223 189 N CA -0.227 52.815 53.050 -0.013 0.000 0.966 189 N CB 0.668 39.108 38.487 -0.078 0.000 1.203 189 N HN 0.049 nan 8.380 nan 0.000 0.565 190 M N 0.289 119.884 119.600 -0.008 0.000 2.368 190 M HA 0.342 4.822 4.480 -0.000 0.000 0.311 190 M C -0.964 175.333 176.300 -0.006 0.000 1.168 190 M CA -0.338 55.013 55.300 0.085 0.000 1.044 190 M CB 0.661 33.293 32.600 0.054 0.000 1.506 190 M HN 0.358 nan 8.290 nan 0.000 0.475 191 Y N -0.094 120.309 120.300 0.171 0.000 2.376 191 Y HA 0.283 4.833 4.550 -0.000 0.000 0.340 191 Y C -0.441 175.550 175.900 0.150 0.000 0.965 191 Y CA -1.001 57.196 58.100 0.161 0.000 1.078 191 Y CB 1.255 39.815 38.460 0.167 0.000 1.193 191 Y HN 0.538 nan 8.280 nan 0.000 0.452 192 D N 3.056 123.603 120.400 0.245 0.000 2.302 192 D HA 0.201 4.841 4.640 -0.000 0.000 0.248 192 D C -0.588 175.823 176.300 0.186 0.000 1.094 192 D CA 0.150 54.269 54.000 0.199 0.000 0.897 192 D CB 0.858 41.785 40.800 0.211 0.000 1.200 192 D HN 0.619 nan 8.370 nan 0.000 0.429 193 D N 0.154 120.622 120.400 0.114 0.000 2.661 193 D HA 0.356 4.995 4.640 -0.000 0.000 0.228 193 D C -0.811 175.533 176.300 0.075 0.000 1.210 193 D CA -0.596 53.440 54.000 0.059 0.000 0.826 193 D CB 1.363 42.087 40.800 -0.128 0.000 1.542 193 D HN 0.213 nan 8.370 nan 0.000 0.447 194 I N 0.605 121.239 120.570 0.107 0.000 2.412 194 I HA 0.262 4.432 4.170 -0.000 0.000 0.296 194 I C -0.021 176.093 176.117 -0.005 0.000 0.987 194 I CA -0.669 60.692 61.300 0.102 0.000 1.180 194 I CB 1.936 40.095 38.000 0.266 0.000 1.340 194 I HN 0.414 nan 8.210 nan 0.000 0.455 195 E N 6.912 127.096 120.200 -0.026 0.000 2.165 195 E HA 0.490 4.840 4.350 -0.000 0.000 0.266 195 E C -1.238 175.318 176.600 -0.072 0.000 0.889 195 E CA -0.647 55.711 56.400 -0.071 0.000 0.756 195 E CB 1.431 31.099 29.700 -0.052 0.000 1.131 195 E HN 0.463 nan 8.360 nan 0.000 0.411 196 I N 3.643 124.140 120.570 -0.122 0.000 2.365 196 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 196 I C -0.098 176.036 176.117 0.029 0.000 1.004 196 I CA -0.220 61.046 61.300 -0.057 0.000 1.311 196 I CB 1.693 39.622 38.000 -0.119 0.000 1.401 196 I HN 0.457 nan 8.210 nan 0.000 0.491 197 T N 7.009 121.596 114.554 0.055 0.000 2.797 197 T HA 0.633 4.983 4.350 -0.000 0.000 0.279 197 T C -0.584 174.201 174.700 0.143 0.000 0.991 197 T CA -0.377 61.746 62.100 0.038 0.000 0.979 197 T CB 0.718 69.581 68.868 -0.008 0.000 0.943 197 T HN 0.390 nan 8.240 nan 0.000 0.444 198 F N 0.533 120.479 119.950 -0.007 0.000 2.613 198 F HA 0.938 5.465 4.527 -0.000 0.000 0.314 198 F C -0.844 174.995 175.800 0.065 0.000 1.075 198 F CA -1.756 56.245 58.000 0.001 0.000 0.945 198 F CB 1.042 40.021 39.000 -0.035 0.000 1.310 198 F HN 0.633 nan 8.300 nan 0.000 0.467 199 A N 2.225 125.148 122.820 0.173 0.000 2.401 199 A HA 0.919 5.239 4.320 -0.000 0.000 0.310 199 A C -1.665 176.082 177.584 0.273 0.000 1.075 199 A CA -0.640 51.459 52.037 0.102 0.000 0.746 199 A CB 1.262 20.266 19.000 0.007 0.000 1.277 199 A HN 1.336 nan 8.150 nan 0.000 0.425 200 F N 0.035 119.984 119.950 -0.001 0.000 2.668 200 F HA 0.886 5.413 4.527 -0.000 0.000 0.309 200 F C -0.581 175.247 175.800 0.046 0.000 1.117 200 F CA -1.006 57.010 58.000 0.027 0.000 0.951 200 F CB 1.315 40.341 39.000 0.045 0.000 1.323 200 F HN 0.881 nan 8.300 nan 0.000 0.451 201 R N 1.076 121.622 120.500 0.076 0.000 2.817 201 R HA 0.595 4.935 4.340 -0.000 0.000 0.268 201 R C -1.554 174.925 176.300 0.297 0.000 1.027 201 R CA -1.278 54.827 56.100 0.007 0.000 0.928 201 R CB 1.831 32.125 30.300 -0.009 0.000 1.228 201 R HN 0.700 nan 8.270 nan 0.000 0.469 202 K N 1.480 122.026 120.400 0.243 0.000 2.326 202 K HA 0.144 4.464 4.320 -0.000 0.000 0.275 202 K C -0.236 176.433 176.600 0.115 0.000 1.018 202 K CA -0.080 56.345 56.287 0.231 0.000 0.962 202 K CB 0.828 33.402 32.500 0.123 0.000 0.953 202 K HN 0.367 nan 8.250 nan 0.000 0.475 203 K N 0.000 120.430 120.400 0.050 0.000 2.780 203 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 203 K CA 0.000 56.302 56.287 0.025 0.000 0.838 203 K CB 0.000 32.507 32.500 0.011 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543