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 1fl6_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IRNGYTTEYS ASVKGRFTIS RDNSQSILYL QMRAEDSATY YcARDGSYAM DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX NKAXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX NTL 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 0.000 175.992 176.000 -0.014 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 2 V N 2.800 122.649 119.914 -0.108 0.000 2.585 2 V HA 0.211 4.331 4.120 -0.001 0.000 0.296 2 V C -0.552 175.520 176.094 -0.037 0.000 1.035 2 V CA 0.742 62.921 62.300 -0.202 0.000 1.084 2 V CB 0.668 31.963 31.823 -0.880 0.000 0.953 2 V HN 0.285 nan 8.190 nan 0.000 0.483 3 Q N 4.956 124.782 119.800 0.043 0.000 2.271 3 Q HA 0.648 4.988 4.340 -0.001 0.000 0.268 3 Q C -1.471 174.585 176.000 0.092 0.000 1.021 3 Q CA -0.492 55.354 55.803 0.071 0.000 0.802 3 Q CB 2.619 31.388 28.738 0.051 0.000 1.282 3 Q HN 0.638 nan 8.270 nan 0.000 0.431 4 L N 2.720 123.997 121.223 0.089 0.000 2.415 4 L HA 0.638 4.977 4.340 -0.001 0.000 0.268 4 L C -1.086 175.825 176.870 0.070 0.000 0.984 4 L CA -0.906 53.979 54.840 0.074 0.000 0.853 4 L CB 1.682 43.783 42.059 0.071 0.000 1.215 4 L HN 0.304 nan 8.230 nan 0.000 0.419 5 V N 2.907 122.847 119.914 0.043 0.000 2.407 5 V HA 0.383 4.502 4.120 -0.001 0.000 0.291 5 V C -0.047 176.075 176.094 0.048 0.000 1.018 5 V CA -0.692 61.639 62.300 0.051 0.000 0.842 5 V CB 1.690 33.533 31.823 0.035 0.000 0.996 5 V HN 0.722 nan 8.190 nan 0.000 0.426 6 E N 3.915 124.166 120.200 0.086 0.000 2.232 6 E HA 0.849 5.198 4.350 -0.001 0.000 0.265 6 E C -0.379 176.289 176.600 0.113 0.000 1.001 6 E CA -0.516 55.963 56.400 0.133 0.000 0.870 6 E CB 2.352 32.195 29.700 0.237 0.000 1.175 6 E HN 0.693 nan 8.360 nan 0.000 0.407 7 S N -1.950 113.822 115.700 0.121 0.000 2.683 7 S HA 0.607 5.076 4.470 -0.001 0.000 0.269 7 S C 0.542 175.167 174.600 0.042 0.000 1.165 7 S CA -0.219 58.019 58.200 0.064 0.000 0.840 7 S CB 0.855 64.079 63.200 0.039 0.000 1.169 7 S HN 1.323 nan 8.310 nan 0.000 0.490 8 G N -0.590 108.211 108.800 0.002 0.000 2.176 8 G HA2 0.076 4.036 3.960 -0.001 0.000 0.232 8 G HA3 0.076 4.036 3.960 -0.001 0.000 0.232 8 G C 0.785 175.641 174.900 -0.074 0.000 0.986 8 G CA 0.278 45.359 45.100 -0.033 0.000 0.643 8 G HN 1.626 nan 8.290 nan 0.000 0.522 9 G N -0.485 108.279 108.800 -0.060 0.000 2.651 9 G HA2 0.764 4.724 3.960 -0.001 0.000 0.260 9 G HA3 0.764 4.724 3.960 -0.001 0.000 0.260 9 G C 0.683 175.543 174.900 -0.067 0.000 1.216 9 G CA 1.036 46.090 45.100 -0.076 0.000 0.913 9 G HN 1.849 nan 8.290 nan 0.000 0.535 10 G N -1.553 107.209 108.800 -0.064 0.000 2.350 10 G HA2 0.426 4.386 3.960 -0.001 0.000 0.282 10 G HA3 0.426 4.386 3.960 -0.001 0.000 0.282 10 G C -1.455 173.418 174.900 -0.044 0.000 1.314 10 G CA -0.344 44.720 45.100 -0.060 0.000 0.915 10 G HN 1.242 nan 8.290 nan 0.000 0.499 11 L N 0.191 121.397 121.223 -0.028 0.000 2.371 11 L HA 0.855 5.195 4.340 -0.001 0.000 0.272 11 L C 0.168 177.048 176.870 0.017 0.000 1.124 11 L CA -0.429 54.422 54.840 0.018 0.000 0.816 11 L CB 1.433 43.532 42.059 0.068 0.000 1.129 11 L HN 1.476 nan 8.230 nan 0.000 0.448 12 V N 4.527 124.462 119.914 0.035 0.000 2.969 12 V HA 0.395 4.514 4.120 -0.001 0.000 0.304 12 V C -0.983 175.135 176.094 0.039 0.000 1.192 12 V CA -0.775 61.535 62.300 0.017 0.000 0.962 12 V CB 2.260 34.070 31.823 -0.021 0.000 1.045 12 V HN 0.838 nan 8.190 nan 0.000 0.428 13 Q N 4.741 124.558 119.800 0.028 0.000 2.364 13 Q HA 0.302 4.642 4.340 -0.001 0.000 0.267 13 Q C -2.431 173.586 176.000 0.029 0.000 0.999 13 Q CA -1.448 54.375 55.803 0.032 0.000 0.886 13 Q CB 0.741 29.491 28.738 0.019 0.000 1.243 13 Q HN 0.552 nan 8.270 nan 0.000 0.415 14 P HA 0.012 nan 4.420 nan 0.000 0.263 14 P C 0.509 177.823 177.300 0.023 0.000 1.195 14 P CA 0.938 64.060 63.100 0.036 0.000 0.762 14 P CB 0.377 32.100 31.700 0.039 0.000 0.799 15 G N 2.020 110.834 108.800 0.022 0.000 2.195 15 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.224 15 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.224 15 G C 0.587 175.488 174.900 0.002 0.000 0.990 15 G CA -0.213 44.895 45.100 0.014 0.000 0.639 15 G HN 0.855 nan 8.290 nan 0.000 0.514 16 G N -0.356 108.442 108.800 -0.004 0.000 2.532 16 G HA2 0.654 4.613 3.960 -0.001 0.000 0.291 16 G HA3 0.654 4.613 3.960 -0.001 0.000 0.291 16 G C -0.019 174.854 174.900 -0.045 0.000 1.349 16 G CA 0.631 45.717 45.100 -0.023 0.000 1.038 16 G HN 0.868 nan 8.290 nan 0.000 0.518 17 S N -1.598 114.061 115.700 -0.068 0.000 2.638 17 S HA 0.735 5.205 4.470 -0.001 0.000 0.302 17 S C -1.283 173.236 174.600 -0.135 0.000 1.096 17 S CA -0.368 57.765 58.200 -0.112 0.000 0.953 17 S CB 1.797 64.932 63.200 -0.109 0.000 1.107 17 S HN 0.647 nan 8.310 nan 0.000 0.503 18 L N 1.888 122.993 121.223 -0.198 0.000 2.751 18 L HA 0.446 4.786 4.340 -0.001 0.000 0.261 18 L C -1.006 175.696 176.870 -0.280 0.000 0.927 18 L CA -0.193 54.522 54.840 -0.210 0.000 0.968 18 L CB 1.527 43.457 42.059 -0.216 0.000 1.432 18 L HN 0.702 nan 8.230 nan 0.000 0.439 19 R N 5.128 125.496 120.500 -0.219 0.000 2.346 19 R HA 0.749 5.088 4.340 -0.001 0.000 0.311 19 R C -1.380 174.818 176.300 -0.170 0.000 0.983 19 R CA -0.585 55.384 56.100 -0.218 0.000 0.880 19 R CB 0.871 31.077 30.300 -0.157 0.000 1.100 19 R HN 0.738 nan 8.270 nan 0.000 0.453 20 L N 2.607 123.688 121.223 -0.237 0.000 2.352 20 L HA 0.514 4.854 4.340 -0.001 0.000 0.269 20 L C -0.047 176.902 176.870 0.132 0.000 1.034 20 L CA -0.812 53.937 54.840 -0.151 0.000 0.806 20 L CB 1.926 43.718 42.059 -0.445 0.000 1.244 20 L HN 0.783 nan 8.230 nan 0.000 0.447 21 S N -0.199 115.643 115.700 0.237 0.000 2.569 21 S HA 0.563 5.033 4.470 -0.001 0.000 0.280 21 S C -1.051 173.681 174.600 0.219 0.000 1.111 21 S CA -0.837 57.496 58.200 0.222 0.000 0.887 21 S CB 1.913 65.186 63.200 0.123 0.000 1.095 21 S HN 0.722 nan 8.310 nan 0.000 0.476 22 c N 2.458 121.093 118.600 0.058 0.000 2.381 22 c HA 0.830 5.400 4.570 -0.001 0.000 0.328 22 c C 0.238 174.262 174.090 -0.111 0.000 1.190 22 c CA -0.065 56.251 56.329 -0.022 0.000 1.369 22 c CB -0.437 41.965 42.510 -0.181 0.000 2.029 22 c HN 1.227 nan 8.230 nan 0.000 0.448 23 A N 5.057 127.828 122.820 -0.083 0.000 2.289 23 A HA 0.750 5.069 4.320 -0.001 0.000 0.298 23 A C 0.470 178.003 177.584 -0.084 0.000 1.208 23 A CA 0.182 52.144 52.037 -0.124 0.000 0.845 23 A CB 0.482 19.430 19.000 -0.088 0.000 1.125 23 A HN 1.292 nan 8.150 nan 0.000 0.517 24 T N -0.480 113.987 114.554 -0.145 0.000 2.942 24 T HA 0.855 5.204 4.350 -0.001 0.000 0.289 24 T C -0.319 174.317 174.700 -0.107 0.000 1.044 24 T CA -0.031 62.054 62.100 -0.026 0.000 1.023 24 T CB 1.503 70.427 68.868 0.095 0.000 1.123 24 T HN 1.983 nan 8.240 nan 0.000 0.512 25 S N -0.960 114.742 115.700 0.004 0.000 2.578 25 S HA 0.612 5.082 4.470 -0.001 0.000 0.285 25 S C 0.326 174.975 174.600 0.080 0.000 1.126 25 S CA -0.124 58.044 58.200 -0.052 0.000 0.878 25 S CB 0.814 63.987 63.200 -0.045 0.000 1.091 25 S HN 2.529 nan 8.310 nan 0.000 0.450 26 G N 0.889 109.714 108.800 0.042 0.000 2.154 26 G HA2 0.216 4.176 3.960 -0.001 0.000 0.186 26 G HA3 0.216 4.176 3.960 -0.001 0.000 0.186 26 G C -0.286 174.766 174.900 0.253 0.000 1.000 26 G CA 0.380 45.551 45.100 0.120 0.000 0.664 26 G HN 2.188 nan 8.290 nan 0.000 0.513 27 F N -2.634 117.266 119.950 -0.083 0.000 2.842 27 F HA 0.647 5.173 4.527 -0.000 0.000 0.319 27 F C -0.333 175.485 175.800 0.031 0.000 1.159 27 F CA -0.975 56.990 58.000 -0.058 0.000 0.902 27 F CB 0.295 39.174 39.000 -0.201 0.000 1.311 27 F HN 0.034 nan 8.300 nan 0.000 0.453 28 T N 3.447 118.055 114.554 0.089 0.000 2.848 28 T HA 0.089 4.439 4.350 -0.001 0.000 0.283 28 T C 0.804 175.525 174.700 0.035 0.000 0.919 28 T CA 0.113 62.243 62.100 0.050 0.000 1.071 28 T CB -0.523 68.444 68.868 0.164 0.000 0.912 28 T HN 0.574 nan 8.240 nan 0.000 0.570 29 F N 3.907 123.595 119.950 -0.437 0.000 2.115 29 F HA -0.232 4.295 4.527 -0.001 0.000 0.300 29 F C 2.551 178.387 175.800 0.061 0.000 1.092 29 F CA 2.142 59.922 58.000 -0.368 0.000 1.245 29 F CB -0.526 38.252 39.000 -0.370 0.000 0.995 29 F HN 0.573 nan 8.300 nan 0.000 0.481 30 T N -3.382 111.219 114.554 0.077 0.000 3.160 30 T HA -0.053 4.297 4.350 -0.001 0.000 0.257 30 T C 1.310 176.071 174.700 0.102 0.000 1.147 30 T CA 0.961 63.114 62.100 0.089 0.000 1.064 30 T CB -0.449 68.544 68.868 0.208 0.000 0.949 30 T HN 0.219 nan 8.240 nan 0.000 0.526 31 D N 0.022 120.525 120.400 0.172 0.000 2.333 31 D HA 0.141 4.781 4.640 -0.001 0.000 0.208 31 D C -0.286 175.998 176.300 -0.028 0.000 0.984 31 D CA 0.469 54.505 54.000 0.060 0.000 0.873 31 D CB 0.094 40.907 40.800 0.021 0.000 0.935 31 D HN 0.477 nan 8.370 nan 0.000 0.521 32 Y N -0.617 119.718 120.300 0.059 0.000 2.528 32 Y HA 0.342 4.892 4.550 -0.001 0.000 0.335 32 Y C 0.025 175.980 175.900 0.092 0.000 1.093 32 Y CA -1.169 56.988 58.100 0.095 0.000 1.134 32 Y CB 0.505 39.034 38.460 0.114 0.000 1.253 32 Y HN -0.217 nan 8.280 nan 0.000 0.478 33 Y N 1.664 121.953 120.300 -0.019 0.000 2.299 33 Y HA 0.360 4.910 4.550 -0.000 0.000 0.326 33 Y C -0.058 175.794 175.900 -0.079 0.000 1.164 33 Y CA -1.249 56.767 58.100 -0.140 0.000 1.234 33 Y CB 0.754 38.974 38.460 -0.400 0.000 1.219 33 Y HN 0.277 nan 8.280 nan 0.000 0.497 34 M N 2.559 122.211 119.600 0.086 0.000 2.167 34 M HA 0.326 4.805 4.480 -0.001 0.000 0.333 34 M C -0.437 175.905 176.300 0.069 0.000 1.030 34 M CA -0.477 54.835 55.300 0.020 0.000 0.963 34 M CB 1.399 33.982 32.600 -0.028 0.000 1.589 34 M HN 0.500 nan 8.290 nan 0.000 0.431 35 S N 2.199 117.886 115.700 -0.023 0.000 2.593 35 S HA 0.660 5.130 4.470 -0.001 0.000 0.297 35 S C -1.395 173.091 174.600 -0.190 0.000 1.112 35 S CA -0.533 57.693 58.200 0.043 0.000 1.043 35 S CB 1.242 64.530 63.200 0.147 0.000 1.054 35 S HN 0.629 nan 8.310 nan 0.000 0.516 36 W N 1.453 122.744 121.300 -0.015 0.000 2.600 36 W HA 0.640 5.300 4.660 -0.001 0.000 0.325 36 W C -1.292 175.214 176.519 -0.022 0.000 1.034 36 W CA -0.570 56.791 57.345 0.027 0.000 1.226 36 W CB 1.553 31.056 29.460 0.071 0.000 1.379 36 W HN 0.305 nan 8.180 nan 0.000 0.466 37 V N 4.365 124.525 119.914 0.409 0.000 2.668 37 V HA 0.526 4.646 4.120 -0.001 0.000 0.304 37 V C -0.270 176.044 176.094 0.366 0.000 1.071 37 V CA -1.273 61.230 62.300 0.337 0.000 0.894 37 V CB 1.484 33.535 31.823 0.381 0.000 1.008 37 V HN 0.614 nan 8.190 nan 0.000 0.425 38 R N 3.135 123.714 120.500 0.130 0.000 2.758 38 R HA 0.853 5.193 4.340 -0.001 0.000 0.265 38 R C -0.789 175.509 176.300 -0.003 0.000 1.016 38 R CA -0.863 55.131 56.100 -0.177 0.000 1.040 38 R CB 2.153 31.987 30.300 -0.777 0.000 1.152 38 R HN 0.685 nan 8.270 nan 0.000 0.503 39 Q N 1.767 121.537 119.800 -0.050 0.000 2.374 39 Q HA 0.362 4.701 4.340 -0.001 0.000 0.250 39 Q C -2.708 173.294 176.000 0.005 0.000 0.918 39 Q CA -2.046 53.790 55.803 0.055 0.000 0.778 39 Q CB 2.567 31.427 28.738 0.202 0.000 1.328 39 Q HN 0.471 nan 8.270 nan 0.000 0.445 40 P HA 0.129 nan 4.420 nan 0.000 0.269 40 P C -2.567 174.754 177.300 0.035 0.000 1.209 40 P CA -0.904 62.206 63.100 0.016 0.000 0.776 40 P CB 0.107 31.824 31.700 0.029 0.000 0.876 41 P HA -0.004 nan 4.420 nan 0.000 0.257 41 P C 0.960 178.290 177.300 0.049 0.000 1.189 41 P CA 1.629 64.754 63.100 0.041 0.000 0.780 41 P CB -0.349 31.373 31.700 0.036 0.000 0.772 42 G N 2.245 111.074 108.800 0.049 0.000 2.179 42 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 42 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 42 G C 0.303 175.230 174.900 0.045 0.000 0.977 42 G CA -0.041 45.088 45.100 0.047 0.000 0.641 42 G HN 0.504 nan 8.290 nan 0.000 0.533 43 K N 0.002 120.431 120.400 0.047 0.000 2.450 43 K HA 0.810 5.130 4.320 -0.001 0.000 0.248 43 K C 0.678 177.308 176.600 0.050 0.000 1.056 43 K CA -0.260 56.055 56.287 0.046 0.000 0.974 43 K CB 1.283 33.811 32.500 0.045 0.000 1.334 43 K HN 0.450 nan 8.250 nan 0.000 0.516 44 A N 0.817 123.668 122.820 0.052 0.000 2.313 44 A HA 0.356 4.676 4.320 -0.001 0.000 0.261 44 A C 0.084 177.718 177.584 0.083 0.000 1.090 44 A CA -0.465 51.608 52.037 0.060 0.000 0.807 44 A CB -0.074 18.960 19.000 0.057 0.000 1.055 44 A HN 0.538 nan 8.150 nan 0.000 0.492 45 L N 0.488 121.772 121.223 0.101 0.000 2.439 45 L HA 0.297 4.637 4.340 -0.001 0.000 0.269 45 L C 0.664 177.635 176.870 0.169 0.000 1.179 45 L CA 0.228 55.161 54.840 0.155 0.000 0.828 45 L CB 0.440 42.606 42.059 0.178 0.000 1.106 45 L HN 0.859 nan 8.230 nan 0.000 0.467 46 E N 2.717 123.031 120.200 0.190 0.000 2.279 46 E HA 0.097 4.447 4.350 -0.001 0.000 0.252 46 E C -1.293 175.462 176.600 0.259 0.000 0.894 46 E CA -0.781 55.736 56.400 0.194 0.000 0.785 46 E CB 0.898 30.668 29.700 0.117 0.000 1.237 46 E HN 0.489 nan 8.360 nan 0.000 0.418 47 W N 6.613 127.999 121.300 0.144 0.000 2.347 47 W HA 0.025 4.684 4.660 -0.000 0.000 0.333 47 W C -0.161 176.454 176.519 0.160 0.000 1.383 47 W CA 0.270 57.713 57.345 0.163 0.000 1.283 47 W CB 0.559 30.101 29.460 0.138 0.000 1.253 47 W HN 0.685 nan 8.180 nan 0.000 0.563 48 L N 5.277 126.203 121.223 -0.496 0.000 2.362 48 L HA 0.475 4.815 4.340 -0.001 0.000 0.204 48 L C 1.290 177.601 176.870 -0.931 0.000 1.060 48 L CA 0.661 55.255 54.840 -0.409 0.000 0.827 48 L CB -0.726 41.325 42.059 -0.013 0.000 1.027 48 L HN 0.660 nan 8.230 nan 0.000 0.474 49 G N -0.015 107.779 108.800 -1.678 0.000 2.336 49 G HA2 0.322 4.282 3.960 -0.001 0.000 0.300 49 G HA3 0.322 4.282 3.960 -0.001 0.000 0.300 49 G C -1.821 172.756 174.900 -0.538 0.000 1.375 49 G CA -0.416 43.765 45.100 -1.532 0.000 0.885 49 G HN -0.028 nan 8.290 nan 0.000 0.599 50 F N -1.359 118.550 119.950 -0.068 0.000 2.754 50 F HA 0.909 5.435 4.527 -0.001 0.000 0.320 50 F C -1.282 174.530 175.800 0.019 0.000 1.156 50 F CA -2.293 55.770 58.000 0.105 0.000 0.950 50 F CB 1.511 40.718 39.000 0.345 0.000 1.388 50 F HN 0.677 nan 8.300 nan 0.000 0.485 51 I N 2.158 123.067 120.570 0.565 0.000 2.499 51 I HA 0.471 4.641 4.170 -0.001 0.000 0.288 51 I C 0.081 176.231 176.117 0.056 0.000 1.048 51 I CA -0.657 60.819 61.300 0.292 0.000 1.062 51 I CB 1.768 39.867 38.000 0.166 0.000 1.238 51 I HN 0.741 nan 8.210 nan 0.000 0.426 52 R N 4.470 124.854 120.500 -0.194 0.000 0.882 52 R HA 0.216 4.556 4.340 -0.001 0.000 0.048 52 R C 0.372 176.314 176.300 -0.597 0.000 0.434 52 R CA 0.154 55.606 56.100 -1.080 0.000 2.152 52 R CB -0.173 29.601 30.300 -0.877 0.000 0.480 52 R HN 0.745 nan 8.270 nan 0.000 0.799 53 N N -0.403 118.150 118.700 -0.245 0.000 2.818 53 N HA -0.154 4.586 4.740 -0.001 0.000 0.250 53 N C 0.194 175.580 175.510 -0.206 0.000 1.108 53 N CA 0.547 53.484 53.050 -0.188 0.000 0.745 53 N CB -1.105 37.279 38.487 -0.172 0.000 1.104 53 N HN 0.902 nan 8.380 nan 0.000 0.557 54 G N 0.141 108.764 108.800 -0.294 0.000 2.225 54 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.267 54 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.267 54 G C 0.240 175.077 174.900 -0.105 0.000 1.024 54 G CA 0.684 45.655 45.100 -0.215 0.000 0.784 54 G HN 0.573 nan 8.290 nan 0.000 0.507 55 Y N -1.271 118.983 120.300 -0.077 0.000 3.152 55 Y HA -0.274 4.276 4.550 -0.001 0.000 0.212 55 Y C 1.719 177.596 175.900 -0.040 0.000 1.198 55 Y CA 1.224 59.277 58.100 -0.078 0.000 1.220 55 Y CB -2.799 35.646 38.460 -0.026 0.000 1.326 55 Y HN 0.962 nan 8.280 nan 0.000 0.562 56 T N -1.936 112.649 114.554 0.052 0.000 2.918 56 T HA 0.529 4.879 4.350 -0.001 0.000 0.302 56 T C 0.611 175.360 174.700 0.081 0.000 1.045 56 T CA -0.252 61.889 62.100 0.069 0.000 1.114 56 T CB 2.020 70.917 68.868 0.048 0.000 0.965 56 T HN 0.433 nan 8.240 nan 0.000 0.540 57 T N 0.083 114.662 114.554 0.041 0.000 2.925 57 T HA 0.660 5.010 4.350 -0.001 0.000 0.285 57 T C -0.891 173.662 174.700 -0.246 0.000 1.021 57 T CA -1.021 61.013 62.100 -0.109 0.000 1.042 57 T CB 1.528 70.278 68.868 -0.197 0.000 1.037 57 T HN 0.630 nan 8.240 nan 0.000 0.481 58 E N 1.243 121.124 120.200 -0.533 0.000 2.292 58 E HA 0.449 4.799 4.350 -0.001 0.000 0.272 58 E C -1.492 174.755 176.600 -0.588 0.000 0.881 58 E CA -0.526 55.611 56.400 -0.438 0.000 0.754 58 E CB 2.197 31.591 29.700 -0.511 0.000 1.201 58 E HN 0.753 nan 8.360 nan 0.000 0.425 59 Y N -0.323 119.975 120.300 -0.004 0.000 2.602 59 Y HA 0.335 4.885 4.550 -0.001 0.000 0.342 59 Y C 0.663 176.611 175.900 0.079 0.000 1.029 59 Y CA -1.010 57.050 58.100 -0.065 0.000 1.080 59 Y CB 1.694 40.132 38.460 -0.036 0.000 1.284 59 Y HN 0.350 nan 8.280 nan 0.000 0.485 60 S N 0.366 116.173 115.700 0.179 0.000 2.513 60 S HA 0.488 4.958 4.470 -0.001 0.000 0.276 60 S C 1.040 175.716 174.600 0.126 0.000 1.254 60 S CA -0.257 58.093 58.200 0.251 0.000 1.053 60 S CB 1.400 64.725 63.200 0.209 0.000 0.958 60 S HN 0.958 nan 8.310 nan 0.000 0.491 61 A N 3.596 126.488 122.820 0.122 0.000 1.985 61 A HA -0.205 4.114 4.320 -0.001 0.000 0.223 61 A C 2.472 180.055 177.584 -0.002 0.000 1.189 61 A CA 2.554 54.625 52.037 0.057 0.000 0.658 61 A CB -1.814 17.220 19.000 0.056 0.000 0.820 61 A HN 1.588 nan 8.150 nan 0.000 0.464 62 S N -0.746 114.949 115.700 -0.008 0.000 2.419 62 S HA -0.085 4.384 4.470 -0.001 0.000 0.235 62 S C 1.421 175.908 174.600 -0.189 0.000 1.019 62 S CA 1.753 59.912 58.200 -0.069 0.000 0.982 62 S CB -0.699 62.475 63.200 -0.044 0.000 0.789 62 S HN 1.371 nan 8.310 nan 0.000 0.490 63 V N -2.887 116.882 119.914 -0.242 0.000 3.451 63 V HA 0.431 4.551 4.120 -0.001 0.000 0.288 63 V C 0.503 176.401 176.094 -0.327 0.000 1.502 63 V CA -0.446 61.558 62.300 -0.494 0.000 1.026 63 V CB -0.732 30.536 31.823 -0.925 0.000 0.840 63 V HN 0.349 nan 8.190 nan 0.000 0.437 64 K N 1.507 121.808 120.400 -0.166 0.000 2.586 64 K HA 0.211 4.531 4.320 -0.001 0.000 0.280 64 K C 1.447 177.926 176.600 -0.202 0.000 0.972 64 K CA 1.585 57.769 56.287 -0.172 0.000 1.040 64 K CB 0.002 32.493 32.500 -0.015 0.000 0.870 64 K HN 0.938 nan 8.250 nan 0.000 0.497 65 G N 3.450 112.085 108.800 -0.275 0.000 2.377 65 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.250 65 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.250 65 G C 1.078 175.904 174.900 -0.123 0.000 1.039 65 G CA 0.761 45.761 45.100 -0.168 0.000 0.625 65 G HN 0.743 nan 8.290 nan 0.000 0.526 66 R N -1.085 119.353 120.500 -0.104 0.000 2.175 66 R HA 0.435 4.775 4.340 -0.001 0.000 0.202 66 R C 0.187 176.650 176.300 0.272 0.000 1.018 66 R CA 0.258 56.382 56.100 0.040 0.000 1.029 66 R CB 0.067 30.370 30.300 0.005 0.000 0.959 66 R HN 0.233 nan 8.270 nan 0.000 0.480 67 F N -0.485 119.304 119.950 -0.269 0.000 2.492 67 F HA 0.474 5.001 4.527 -0.000 0.000 0.327 67 F C 0.000 175.549 175.800 -0.419 0.000 1.079 67 F CA -0.905 56.938 58.000 -0.262 0.000 0.967 67 F CB 2.191 41.092 39.000 -0.165 0.000 1.169 67 F HN -0.289 nan 8.300 nan 0.000 0.472 68 T N 3.608 118.151 114.554 -0.018 0.000 2.909 68 T HA 0.723 5.072 4.350 -0.001 0.000 0.299 68 T C -0.695 174.169 174.700 0.274 0.000 1.073 68 T CA -0.451 61.718 62.100 0.115 0.000 0.999 68 T CB 1.698 70.585 68.868 0.032 0.000 1.098 68 T HN 0.282 nan 8.240 nan 0.000 0.477 69 I N 2.178 123.017 120.570 0.450 0.000 2.740 69 I HA 0.740 4.910 4.170 -0.001 0.000 0.303 69 I C 0.117 176.403 176.117 0.281 0.000 1.044 69 I CA -0.654 60.853 61.300 0.344 0.000 1.064 69 I CB 2.266 40.462 38.000 0.328 0.000 1.249 69 I HN 0.797 nan 8.210 nan 0.000 0.433 70 S N 3.936 119.818 115.700 0.303 0.000 2.727 70 S HA 0.786 5.256 4.470 -0.001 0.000 0.278 70 S C -1.223 173.553 174.600 0.293 0.000 1.186 70 S CA -1.096 57.253 58.200 0.247 0.000 0.836 70 S CB 2.509 65.831 63.200 0.202 0.000 1.186 70 S HN 0.832 nan 8.310 nan 0.000 0.499 71 R N 0.058 120.693 120.500 0.224 0.000 2.604 71 R HA 0.515 4.855 4.340 -0.001 0.000 0.261 71 R C -2.470 173.929 176.300 0.164 0.000 1.080 71 R CA -0.588 55.651 56.100 0.232 0.000 0.917 71 R CB 1.368 31.781 30.300 0.188 0.000 1.252 71 R HN 0.635 nan 8.270 nan 0.000 0.456 72 D N 2.305 122.803 120.400 0.163 0.000 2.412 72 D HA 0.200 4.840 4.640 -0.001 0.000 0.224 72 D C -0.226 176.082 176.300 0.013 0.000 1.093 72 D CA -0.409 53.639 54.000 0.080 0.000 0.850 72 D CB 1.102 41.961 40.800 0.099 0.000 1.046 72 D HN 0.556 nan 8.370 nan 0.000 0.507 73 N N 1.459 120.188 118.700 0.048 0.000 2.333 73 N HA -0.134 4.606 4.740 -0.001 0.000 0.178 73 N C 1.627 177.145 175.510 0.012 0.000 1.018 73 N CA 0.561 53.680 53.050 0.115 0.000 0.882 73 N CB 0.115 38.661 38.487 0.098 0.000 0.984 73 N HN 0.445 nan 8.380 nan 0.000 0.434 74 S N 0.079 115.770 115.700 -0.014 0.000 2.603 74 S HA 0.013 4.483 4.470 -0.001 0.000 0.229 74 S C 1.354 175.906 174.600 -0.079 0.000 0.972 74 S CA 0.647 58.829 58.200 -0.030 0.000 0.935 74 S CB 0.101 63.292 63.200 -0.014 0.000 0.769 74 S HN 0.298 nan 8.310 nan 0.000 0.536 75 Q N -0.220 119.496 119.800 -0.141 0.000 2.113 75 Q HA 0.264 4.604 4.340 -0.001 0.000 0.225 75 Q C -0.480 175.274 176.000 -0.411 0.000 0.786 75 Q CA 0.138 55.818 55.803 -0.206 0.000 0.989 75 Q CB 0.965 29.617 28.738 -0.145 0.000 1.174 75 Q HN 0.511 nan 8.270 nan 0.000 0.470 76 S N 0.919 116.232 115.700 -0.646 0.000 3.706 76 S HA -0.172 4.298 4.470 -0.001 0.000 0.363 76 S C -0.130 173.534 174.600 -1.559 0.000 0.999 76 S CA 0.584 57.839 58.200 -1.575 0.000 1.143 76 S CB -1.575 61.051 63.200 -0.956 0.000 0.902 76 S HN 0.359 nan 8.310 nan 0.000 0.476 77 I N 0.790 120.742 120.570 -1.030 0.000 2.474 77 I HA 0.617 4.787 4.170 -0.001 0.000 0.294 77 I C -0.115 175.750 176.117 -0.420 0.000 1.005 77 I CA -0.942 59.968 61.300 -0.649 0.000 1.113 77 I CB 1.619 39.278 38.000 -0.568 0.000 1.289 77 I HN 0.211 nan 8.210 nan 0.000 0.436 78 L N 6.887 127.943 121.223 -0.278 0.000 2.317 78 L HA 0.564 4.904 4.340 -0.001 0.000 0.281 78 L C -1.515 175.311 176.870 -0.073 0.000 1.024 78 L CA -0.042 54.789 54.840 -0.015 0.000 0.810 78 L CB 0.935 43.025 42.059 0.051 0.000 1.240 78 L HN 0.308 nan 8.230 nan 0.000 0.427 79 Y N 4.572 125.109 120.300 0.396 0.000 2.562 79 Y HA 0.740 5.289 4.550 -0.000 0.000 0.343 79 Y C -0.861 175.231 175.900 0.321 0.000 1.025 79 Y CA -0.900 57.397 58.100 0.327 0.000 1.082 79 Y CB 2.040 40.582 38.460 0.137 0.000 1.264 79 Y HN 0.541 nan 8.280 nan 0.000 0.478 80 L N 2.759 124.031 121.223 0.082 0.000 2.555 80 L HA 0.470 4.809 4.340 -0.001 0.000 0.264 80 L C -1.370 175.255 176.870 -0.408 0.000 0.972 80 L CA -0.571 54.005 54.840 -0.440 0.000 0.876 80 L CB 1.550 42.700 42.059 -1.514 0.000 1.216 80 L HN 0.649 nan 8.230 nan 0.000 0.415 81 Q N 4.540 124.163 119.800 -0.295 0.000 2.303 81 Q HA 0.734 5.074 4.340 -0.001 0.000 0.257 81 Q C -0.972 174.724 176.000 -0.507 0.000 0.941 81 Q CA 0.132 55.742 55.803 -0.321 0.000 0.931 81 Q CB 1.323 29.950 28.738 -0.186 0.000 1.215 81 Q HN 0.771 nan 8.270 nan 0.000 0.437 82 M N 2.338 121.561 119.600 -0.628 0.000 2.532 82 M HA 0.670 5.150 4.480 -0.001 0.000 0.257 82 M C -0.483 175.599 176.300 -0.363 0.000 0.941 82 M CA -0.880 53.890 55.300 -0.883 0.000 1.206 82 M CB 1.372 33.243 32.600 -1.216 0.000 1.472 82 M HN 0.399 nan 8.290 nan 0.000 0.665 83 R N -1.454 119.101 120.500 0.092 0.000 2.781 83 R HA 0.613 4.952 4.340 -0.001 0.000 0.269 83 R C 0.229 176.580 176.300 0.085 0.000 1.025 83 R CA -0.170 55.973 56.100 0.072 0.000 0.914 83 R CB 1.089 31.423 30.300 0.057 0.000 1.236 83 R HN 0.731 nan 8.270 nan 0.000 0.465 84 A N 0.920 123.786 122.820 0.077 0.000 1.940 84 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 84 A C 1.628 179.267 177.584 0.092 0.000 1.176 84 A CA 2.121 54.211 52.037 0.088 0.000 0.631 84 A CB -0.724 18.325 19.000 0.082 0.000 0.814 84 A HN 0.847 nan 8.150 nan 0.000 0.446 85 E N -0.374 119.874 120.200 0.080 0.000 2.204 85 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 85 E C 0.620 177.278 176.600 0.098 0.000 0.989 85 E CA 1.104 57.549 56.400 0.076 0.000 0.824 85 E CB -0.481 29.252 29.700 0.055 0.000 0.756 85 E HN 0.523 nan 8.360 nan 0.000 0.477 86 D N 1.313 121.791 120.400 0.131 0.000 2.384 86 D HA -0.028 4.612 4.640 -0.001 0.000 0.222 86 D C -0.004 176.443 176.300 0.246 0.000 0.976 86 D CA 0.473 54.603 54.000 0.217 0.000 0.915 86 D CB 0.041 41.011 40.800 0.284 0.000 0.896 86 D HN 0.058 nan 8.370 nan 0.000 0.523 87 S N 0.540 116.339 115.700 0.165 0.000 2.509 87 S HA 0.394 4.864 4.470 -0.001 0.000 0.287 87 S C 0.345 175.014 174.600 0.115 0.000 1.248 87 S CA -0.282 58.007 58.200 0.149 0.000 1.089 87 S CB 1.071 64.335 63.200 0.108 0.000 0.900 87 S HN 0.352 nan 8.310 nan 0.000 0.496 88 A N 3.395 126.299 122.820 0.139 0.000 2.456 88 A HA 0.668 4.988 4.320 -0.001 0.000 0.294 88 A C -0.696 176.889 177.584 0.001 0.000 1.057 88 A CA -0.924 51.109 52.037 -0.006 0.000 0.623 88 A CB 0.571 19.468 19.000 -0.173 0.000 1.338 88 A HN 0.466 nan 8.150 nan 0.000 0.464 89 T N 1.351 115.835 114.554 -0.117 0.000 2.767 89 T HA 0.587 4.937 4.350 -0.001 0.000 0.288 89 T C -1.313 173.201 174.700 -0.310 0.000 0.963 89 T CA 0.485 62.501 62.100 -0.139 0.000 1.019 89 T CB -0.105 68.639 68.868 -0.206 0.000 0.923 89 T HN 0.322 nan 8.240 nan 0.000 0.468 90 Y N 2.408 122.609 120.300 -0.164 0.000 2.342 90 Y HA 0.534 5.084 4.550 -0.000 0.000 0.334 90 Y C -0.238 175.669 175.900 0.011 0.000 1.067 90 Y CA -0.978 57.136 58.100 0.024 0.000 1.128 90 Y CB 0.841 39.367 38.460 0.111 0.000 1.200 90 Y HN 0.567 nan 8.280 nan 0.000 0.464 91 Y N 1.093 121.696 120.300 0.505 0.000 2.562 91 Y HA 0.660 5.210 4.550 -0.001 0.000 0.343 91 Y C 0.000 175.974 175.900 0.124 0.000 1.025 91 Y CA -1.393 56.917 58.100 0.350 0.000 1.082 91 Y CB 1.587 40.289 38.460 0.403 0.000 1.264 91 Y HN 0.717 nan 8.280 nan 0.000 0.478 92 c N 0.181 118.778 118.600 -0.006 0.000 2.779 92 c HA 1.058 5.628 4.570 -0.001 0.000 0.314 92 c C -0.380 173.512 174.090 -0.330 0.000 1.231 92 c CA -0.893 55.135 56.329 -0.502 0.000 1.652 92 c CB 0.878 42.842 42.510 -0.910 0.000 2.198 92 c HN 1.123 nan 8.230 nan 0.000 0.483 93 A N 1.515 124.076 122.820 -0.431 0.000 2.599 93 A HA 0.953 5.273 4.320 -0.001 0.000 0.290 93 A C -0.923 176.490 177.584 -0.284 0.000 1.101 93 A CA -0.894 50.870 52.037 -0.455 0.000 0.674 93 A CB 1.247 19.642 19.000 -1.009 0.000 1.277 93 A HN 1.257 nan 8.150 nan 0.000 0.419 94 R N 0.541 120.908 120.500 -0.222 0.000 2.668 94 R HA 0.774 5.114 4.340 -0.001 0.000 0.279 94 R C -1.563 174.717 176.300 -0.033 0.000 0.976 94 R CA -0.501 55.529 56.100 -0.117 0.000 0.978 94 R CB 1.690 31.793 30.300 -0.329 0.000 1.133 94 R HN 0.522 nan 8.270 nan 0.000 0.484 95 D N 0.545 120.995 120.400 0.083 0.000 2.646 95 D HA 0.649 5.288 4.640 -0.001 0.000 0.245 95 D C -0.684 175.616 176.300 -0.001 0.000 1.099 95 D CA -0.306 53.694 54.000 -0.000 0.000 0.849 95 D CB 2.108 42.818 40.800 -0.150 0.000 1.448 95 D HN 0.788 nan 8.370 nan 0.000 0.489 96 G N 0.577 109.334 108.800 -0.071 0.000 2.562 96 G HA2 0.094 4.054 3.960 -0.001 0.000 0.190 96 G HA3 0.094 4.054 3.960 -0.001 0.000 0.190 96 G C 0.242 174.999 174.900 -0.238 0.000 1.196 96 G CA -0.147 44.813 45.100 -0.234 0.000 0.986 96 G HN 0.266 nan 8.290 nan 0.000 0.512 97 S N -0.271 115.250 115.700 -0.299 0.000 2.571 97 S HA 0.016 4.485 4.470 -0.001 0.000 0.245 97 S C 0.195 174.359 174.600 -0.727 0.000 0.976 97 S CA 1.260 59.166 58.200 -0.491 0.000 0.954 97 S CB -0.366 62.497 63.200 -0.562 0.000 0.756 97 S HN 0.370 nan 8.310 nan 0.000 0.535 98 Y N -0.073 120.221 120.300 -0.010 0.000 2.734 98 Y HA 0.536 5.086 4.550 -0.001 0.000 0.251 98 Y C 0.657 176.568 175.900 0.019 0.000 1.049 98 Y CA -0.515 57.595 58.100 0.017 0.000 1.103 98 Y CB -0.619 37.878 38.460 0.061 0.000 1.201 98 Y HN 0.186 nan 8.280 nan 0.000 0.618 99 A N 0.482 123.334 122.820 0.054 0.000 5.813 99 A HA -0.311 4.009 4.320 -0.001 0.000 0.291 99 A C 0.492 178.115 177.584 0.065 0.000 1.970 99 A CA 1.258 53.311 52.037 0.027 0.000 0.717 99 A CB -1.012 18.021 19.000 0.055 0.000 1.222 99 A HN 0.371 nan 8.150 nan 0.000 0.377 100 M N 1.809 121.452 119.600 0.072 0.000 3.422 100 M HA 0.139 4.619 4.480 -0.001 0.000 0.248 100 M C 0.750 177.158 176.300 0.180 0.000 1.433 100 M CA 0.584 55.895 55.300 0.018 0.000 1.592 100 M CB -0.367 32.168 32.600 -0.109 0.000 1.078 100 M HN 0.712 nan 8.290 nan 0.000 0.578 101 D N 0.383 120.878 120.400 0.159 0.000 2.317 101 D HA -0.130 4.509 4.640 -0.001 0.000 0.211 101 D C -0.314 175.938 176.300 -0.081 0.000 0.966 101 D CA 0.981 55.045 54.000 0.106 0.000 0.876 101 D CB 0.061 40.965 40.800 0.173 0.000 0.927 101 D HN 0.317 nan 8.370 nan 0.000 0.519 102 Y N -0.758 119.567 120.300 0.041 0.000 2.346 102 Y HA 0.386 4.936 4.550 -0.000 0.000 0.332 102 Y C -0.838 175.087 175.900 0.041 0.000 0.985 102 Y CA -1.187 56.937 58.100 0.040 0.000 1.112 102 Y CB 1.221 39.584 38.460 -0.160 0.000 1.170 102 Y HN -0.216 nan 8.280 nan 0.000 0.447 103 W N 1.366 122.665 121.300 -0.003 0.000 2.706 103 W HA 0.731 5.391 4.660 -0.000 0.000 0.346 103 W C 0.462 177.012 176.519 0.053 0.000 1.071 103 W CA -1.230 56.115 57.345 0.000 0.000 1.206 103 W CB 1.320 30.728 29.460 -0.085 0.000 1.413 103 W HN 0.667 nan 8.180 nan 0.000 0.542 104 G N 0.953 109.951 108.800 0.330 0.000 2.588 104 G HA2 0.276 4.236 3.960 -0.001 0.000 0.281 104 G HA3 0.276 4.236 3.960 -0.001 0.000 0.281 104 G C 0.521 175.642 174.900 0.368 0.000 1.236 104 G CA -0.368 44.897 45.100 0.274 0.000 0.969 104 G HN 0.480 nan 8.290 nan 0.000 0.504 105 Q N -0.436 119.530 119.800 0.276 0.000 2.424 105 Q HA 0.276 4.616 4.340 -0.001 0.000 0.204 105 Q C 0.813 177.003 176.000 0.317 0.000 0.933 105 Q CA 0.900 56.866 55.803 0.272 0.000 0.929 105 Q CB -0.188 28.644 28.738 0.155 0.000 1.037 105 Q HN 1.840 nan 8.270 nan 0.000 0.511 106 G N 0.093 109.042 108.800 0.248 0.000 2.663 106 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.686 106 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.686 106 G C -1.214 173.681 174.900 -0.007 0.000 1.246 106 G CA -0.235 44.831 45.100 -0.056 0.000 0.795 106 G HN 0.334 nan 8.290 nan 0.000 0.627 107 T N -0.215 114.330 114.554 -0.015 0.000 2.991 107 T HA 0.653 5.003 4.350 -0.001 0.000 0.303 107 T C 0.074 174.803 174.700 0.048 0.000 1.015 107 T CA 0.598 62.720 62.100 0.037 0.000 1.007 107 T CB 1.398 70.314 68.868 0.080 0.000 1.034 107 T HN 1.496 nan 8.240 nan 0.000 0.446 108 S N 3.072 118.784 115.700 0.020 0.000 2.562 108 S HA 0.746 5.216 4.470 -0.001 0.000 0.275 108 S C -0.486 174.139 174.600 0.042 0.000 1.281 108 S CA -0.436 57.786 58.200 0.037 0.000 1.045 108 S CB 0.533 63.728 63.200 -0.008 0.000 0.962 108 S HN 0.601 nan 8.310 nan 0.000 0.503 109 V N 3.747 123.720 119.914 0.098 0.000 2.735 109 V HA 0.641 4.761 4.120 -0.001 0.000 0.310 109 V C -0.447 175.683 176.094 0.061 0.000 1.061 109 V CA -0.592 61.745 62.300 0.060 0.000 0.913 109 V CB 2.503 34.366 31.823 0.066 0.000 1.005 109 V HN 0.969 nan 8.190 nan 0.000 0.428 110 T N 2.777 117.347 114.554 0.027 0.000 2.921 110 T HA 0.532 4.881 4.350 -0.001 0.000 0.297 110 T C -0.924 173.820 174.700 0.073 0.000 1.013 110 T CA -0.446 61.678 62.100 0.041 0.000 0.990 110 T CB 1.825 70.675 68.868 -0.030 0.000 1.023 110 T HN 0.327 nan 8.240 nan 0.000 0.447 111 V N 2.814 122.791 119.914 0.104 0.000 2.313 111 V HA 0.787 4.907 4.120 -0.001 0.000 0.278 111 V C -0.027 176.154 176.094 0.145 0.000 1.017 111 V CA -0.359 62.004 62.300 0.105 0.000 0.823 111 V CB 1.031 32.910 31.823 0.093 0.000 1.010 111 V HN 0.932 nan 8.190 nan 0.000 0.443 112 S N 2.732 118.530 115.700 0.163 0.000 2.547 112 S HA 0.412 4.881 4.470 -0.001 0.000 0.270 112 S C 0.702 175.372 174.600 0.116 0.000 1.150 112 S CA -0.160 58.150 58.200 0.183 0.000 0.850 112 S CB 2.319 65.743 63.200 0.374 0.000 1.118 112 S HN 0.576 nan 8.310 nan 0.000 0.461 113 S N 1.557 117.290 115.700 0.056 0.000 2.496 113 S HA 0.298 4.767 4.470 -0.001 0.000 0.224 113 S C 0.892 175.478 174.600 -0.023 0.000 0.996 113 S CA 0.373 58.583 58.200 0.016 0.000 0.927 113 S CB -0.147 63.052 63.200 -0.001 0.000 0.774 113 S HN 0.959 nan 8.310 nan 0.000 0.524 114 A N 2.613 125.383 122.820 -0.083 0.000 2.407 114 A HA 0.525 4.844 4.320 -0.001 0.000 0.248 114 A C 0.740 178.259 177.584 -0.107 0.000 1.082 114 A CA -0.522 51.370 52.037 -0.242 0.000 0.785 114 A CB 0.176 18.752 19.000 -0.707 0.000 1.020 114 A HN 0.405 nan 8.150 nan 0.000 0.489 115 S N 1.470 117.120 115.700 -0.084 0.000 2.669 115 S HA 0.518 4.988 4.470 -0.001 0.000 0.270 115 S C 0.438 175.133 174.600 0.158 0.000 1.225 115 S CA -0.326 57.900 58.200 0.043 0.000 0.991 115 S CB 0.495 63.709 63.200 0.023 0.000 0.987 115 S HN 0.735 nan 8.310 nan 0.000 0.552 116 T N 1.390 116.060 114.554 0.193 0.000 2.802 116 T HA 0.409 4.759 4.350 -0.001 0.000 0.305 116 T C -0.023 174.823 174.700 0.244 0.000 1.053 116 T CA -0.019 62.236 62.100 0.258 0.000 1.058 116 T CB 0.116 69.071 68.868 0.145 0.000 0.988 116 T HN 0.774 nan 8.240 nan 0.000 0.539 117 K N 0.346 120.944 120.400 0.330 0.000 2.582 117 K HA 0.476 4.796 4.320 -0.001 0.000 0.259 117 K C -0.397 176.411 176.600 0.347 0.000 0.973 117 K CA -0.406 56.050 56.287 0.282 0.000 0.880 117 K CB 0.877 33.530 32.500 0.254 0.000 1.310 117 K HN 0.724 nan 8.250 nan 0.000 0.443 118 G N 4.226 113.173 108.800 0.244 0.000 2.503 118 G HA2 0.472 4.432 3.960 -0.001 0.000 0.257 118 G HA3 0.472 4.432 3.960 -0.001 0.000 0.257 118 G C -2.333 172.628 174.900 0.101 0.000 1.214 118 G CA -1.136 44.085 45.100 0.202 0.000 0.839 118 G HN 0.538 nan 8.290 nan 0.000 0.559 119 P HA 0.360 nan 4.420 nan 0.000 0.281 119 P C -0.646 176.620 177.300 -0.058 0.000 1.281 119 P CA -0.518 62.591 63.100 0.016 0.000 0.811 119 P CB 1.626 33.280 31.700 -0.077 0.000 1.154 120 S N -0.602 115.041 115.700 -0.095 0.000 2.482 120 S HA 0.448 4.918 4.470 -0.001 0.000 0.303 120 S C -0.369 173.912 174.600 -0.531 0.000 1.091 120 S CA -0.637 57.376 58.200 -0.312 0.000 1.057 120 S CB 1.207 64.229 63.200 -0.297 0.000 1.031 120 S HN 0.201 nan 8.310 nan 0.000 0.485 121 V N 3.985 123.537 119.914 -0.604 0.000 2.357 121 V HA 0.537 4.656 4.120 -0.001 0.000 0.284 121 V C -0.956 174.780 176.094 -0.596 0.000 1.018 121 V CA -0.503 61.508 62.300 -0.481 0.000 0.841 121 V CB 0.194 31.865 31.823 -0.254 0.000 0.991 121 V HN 0.781 nan 8.190 nan 0.000 0.437 122 F N 5.832 125.797 119.950 0.026 0.000 2.541 122 F HA 0.714 5.241 4.527 -0.000 0.000 0.331 122 F C -2.155 173.673 175.800 0.047 0.000 1.057 122 F CA -2.643 55.377 58.000 0.033 0.000 0.975 122 F CB 1.905 40.926 39.000 0.035 0.000 1.246 122 F HN 0.276 nan 8.300 nan 0.000 0.484 123 P HA 0.311 nan 4.420 nan 0.000 0.292 123 P C -0.997 176.403 177.300 0.168 0.000 1.283 123 P CA -0.337 62.873 63.100 0.184 0.000 0.835 123 P CB 1.849 33.641 31.700 0.153 0.000 1.017 124 L N 2.024 123.345 121.223 0.164 0.000 2.701 124 L HA 0.371 4.710 4.340 -0.001 0.000 0.237 124 L C 0.968 177.895 176.870 0.094 0.000 1.204 124 L CA -0.796 54.115 54.840 0.118 0.000 1.109 124 L CB 0.095 42.228 42.059 0.123 0.000 1.409 124 L HN 0.406 nan 8.230 nan 0.000 0.428 125 A N 2.100 124.971 122.820 0.086 0.000 2.565 125 A HA 0.213 4.533 4.320 -0.001 0.000 0.237 125 A C -2.031 175.575 177.584 0.036 0.000 1.053 125 A CA -0.677 51.401 52.037 0.069 0.000 0.755 125 A CB -0.443 18.596 19.000 0.066 0.000 0.980 125 A HN 0.338 nan 8.150 nan 0.000 0.506 126 P HA 0.058 nan 4.420 nan 0.000 0.257 126 P C -0.297 177.006 177.300 0.006 0.000 1.359 126 P CA 0.263 63.361 63.100 -0.004 0.000 1.239 126 P CB -0.316 31.376 31.700 -0.013 0.000 1.549 127 S N 2.099 117.801 115.700 0.005 0.000 3.897 127 S HA -0.132 4.338 4.470 -0.001 0.000 0.466 127 S C 1.618 176.221 174.600 0.006 0.000 1.095 127 S CA 0.383 58.586 58.200 0.005 0.000 1.179 127 S CB -0.442 62.758 63.200 -0.001 0.000 0.777 127 S HN 0.421 nan 8.310 nan 0.000 0.521 128 S N 4.180 119.887 115.700 0.011 0.000 2.402 128 S HA -0.266 4.204 4.470 -0.001 0.000 0.281 128 S C 1.190 175.794 174.600 0.008 0.000 1.097 128 S CA 1.511 59.718 58.200 0.012 0.000 1.368 128 S CB -0.318 62.890 63.200 0.013 0.000 1.255 128 S HN 0.771 nan 8.310 nan 0.000 0.450 129 K N 2.393 122.796 120.400 0.005 0.000 3.245 129 K HA 0.165 4.485 4.320 -0.001 0.000 0.285 129 K C -0.252 176.348 176.600 -0.000 0.000 1.156 129 K CA -0.105 56.184 56.287 0.003 0.000 1.162 129 K CB -0.438 32.063 32.500 0.002 0.000 1.365 129 K HN 0.161 nan 8.250 nan 0.000 0.316 130 S N 2.302 118.001 115.700 -0.001 0.000 3.364 130 S HA -0.077 4.393 4.470 -0.001 0.000 0.398 130 S C 0.404 175.000 174.600 -0.006 0.000 1.011 130 S CA 0.367 58.563 58.200 -0.006 0.000 1.756 130 S CB -0.573 62.621 63.200 -0.009 0.000 1.100 130 S HN 0.384 nan 8.310 nan 0.000 0.613 131 T N 3.921 118.471 114.554 -0.007 0.000 2.836 131 T HA -0.098 4.252 4.350 -0.001 0.000 0.343 131 T C 0.864 175.560 174.700 -0.007 0.000 1.081 131 T CA 0.032 62.128 62.100 -0.007 0.000 1.126 131 T CB 0.056 68.919 68.868 -0.008 0.000 1.060 131 T HN 0.648 nan 8.240 nan 0.000 0.536 132 S N 1.769 117.466 115.700 -0.006 0.000 4.001 132 S HA 0.227 4.697 4.470 -0.001 0.000 0.457 132 S C 0.698 175.294 174.600 -0.007 0.000 0.787 132 S CA 0.309 58.506 58.200 -0.006 0.000 1.758 132 S CB -1.100 62.096 63.200 -0.005 0.000 1.159 132 S HN 1.186 nan 8.310 nan 0.000 0.562 133 G N 0.870 109.666 108.800 -0.007 0.000 2.476 133 G HA2 0.500 4.460 3.960 -0.001 0.000 0.309 133 G HA3 0.500 4.460 3.960 -0.001 0.000 0.309 133 G C 0.232 175.127 174.900 -0.008 0.000 1.575 133 G CA -0.224 44.870 45.100 -0.009 0.000 0.913 133 G HN 0.558 nan 8.290 nan 0.000 0.623 134 G N -0.289 108.506 108.800 -0.007 0.000 2.777 134 G HA2 0.363 4.323 3.960 -0.001 0.000 0.211 134 G HA3 0.363 4.323 3.960 -0.001 0.000 0.211 134 G C 0.805 175.699 174.900 -0.009 0.000 1.149 134 G CA 1.234 46.331 45.100 -0.005 0.000 0.785 134 G HN 1.110 nan 8.290 nan 0.000 0.536 135 T N -0.064 114.480 114.554 -0.015 0.000 2.779 135 T HA 0.696 5.046 4.350 -0.001 0.000 0.280 135 T C -0.168 174.511 174.700 -0.035 0.000 0.987 135 T CA -0.163 61.922 62.100 -0.025 0.000 0.966 135 T CB 1.402 70.256 68.868 -0.024 0.000 0.933 135 T HN 0.272 nan 8.240 nan 0.000 0.442 136 A N 3.467 126.255 122.820 -0.053 0.000 2.311 136 A HA 0.957 5.277 4.320 -0.001 0.000 0.334 136 A C -0.030 177.493 177.584 -0.101 0.000 1.139 136 A CA -0.715 51.282 52.037 -0.066 0.000 0.830 136 A CB 1.147 20.108 19.000 -0.066 0.000 1.234 136 A HN 1.363 nan 8.150 nan 0.000 0.483 137 A N 0.670 123.435 122.820 -0.091 0.000 2.371 137 A HA 0.791 5.110 4.320 -0.001 0.000 0.311 137 A C -0.645 176.874 177.584 -0.108 0.000 1.068 137 A CA -0.453 51.521 52.037 -0.106 0.000 0.744 137 A CB 0.620 19.584 19.000 -0.059 0.000 1.239 137 A HN 1.852 nan 8.150 nan 0.000 0.435 138 L N -0.416 120.714 121.223 -0.155 0.000 2.568 138 L HA 1.062 5.402 4.340 -0.001 0.000 0.257 138 L C -0.067 176.762 176.870 -0.068 0.000 1.024 138 L CA -0.489 54.292 54.840 -0.099 0.000 0.854 138 L CB 1.675 43.650 42.059 -0.140 0.000 1.460 138 L HN 1.266 nan 8.230 nan 0.000 0.409 139 G N -0.719 108.167 108.800 0.142 0.000 2.494 139 G HA2 0.564 4.523 3.960 -0.001 0.000 0.308 139 G HA3 0.564 4.523 3.960 -0.001 0.000 0.308 139 G C -1.987 173.195 174.900 0.469 0.000 1.263 139 G CA -0.377 44.971 45.100 0.414 0.000 0.840 139 G HN 0.804 nan 8.290 nan 0.000 0.479 140 c N -0.771 118.081 118.600 0.421 0.000 2.712 140 c HA 0.758 5.328 4.570 -0.001 0.000 0.308 140 c C -0.659 173.542 174.090 0.185 0.000 1.201 140 c CA -0.513 55.944 56.329 0.214 0.000 1.554 140 c CB 1.098 43.623 42.510 0.025 0.000 2.117 140 c HN 0.768 nan 8.230 nan 0.000 0.480 141 L N 3.455 124.781 121.223 0.173 0.000 2.295 141 L HA 0.614 4.953 4.340 -0.001 0.000 0.281 141 L C -0.613 176.354 176.870 0.162 0.000 1.018 141 L CA 0.146 55.104 54.840 0.196 0.000 0.841 141 L CB 0.912 43.126 42.059 0.258 0.000 1.218 141 L HN 0.537 nan 8.230 nan 0.000 0.424 142 V N 5.559 125.552 119.914 0.133 0.000 2.353 142 V HA 0.395 4.515 4.120 -0.001 0.000 0.264 142 V C 0.209 176.451 176.094 0.245 0.000 1.049 142 V CA -0.462 61.893 62.300 0.091 0.000 0.896 142 V CB 0.529 32.350 31.823 -0.003 0.000 1.025 142 V HN 0.741 nan 8.190 nan 0.000 0.475 143 K N 3.279 123.819 120.400 0.233 0.000 2.318 143 K HA 0.426 4.745 4.320 -0.001 0.000 0.249 143 K C -0.853 175.898 176.600 0.252 0.000 0.942 143 K CA -0.593 55.858 56.287 0.274 0.000 0.808 143 K CB 1.419 34.102 32.500 0.306 0.000 1.189 143 K HN 0.635 nan 8.250 nan 0.000 0.428 144 D N 2.169 122.673 120.400 0.173 0.000 2.848 144 D HA -0.211 4.429 4.640 -0.001 0.000 0.245 144 D C -1.137 175.275 176.300 0.187 0.000 1.122 144 D CA 1.248 55.321 54.000 0.123 0.000 0.769 144 D CB -1.602 39.274 40.800 0.127 0.000 1.025 144 D HN 0.512 nan 8.370 nan 0.000 0.423 145 Y N -1.653 118.719 120.300 0.121 0.000 2.602 145 Y HA 0.828 5.377 4.550 -0.001 0.000 0.342 145 Y C -0.959 175.148 175.900 0.345 0.000 1.029 145 Y CA -1.790 56.375 58.100 0.108 0.000 1.080 145 Y CB 1.622 39.962 38.460 -0.200 0.000 1.284 145 Y HN -0.040 nan 8.280 nan 0.000 0.485 146 F N 2.836 123.032 119.950 0.410 0.000 2.669 146 F HA 0.572 5.099 4.527 -0.001 0.000 0.315 146 F C -3.022 173.022 175.800 0.407 0.000 1.109 146 F CA -1.851 56.379 58.000 0.384 0.000 1.028 146 F CB 2.180 41.318 39.000 0.229 0.000 1.287 146 F HN 0.461 nan 8.300 nan 0.000 0.452 147 P HA 0.301 nan 4.420 nan 0.000 0.341 147 P C -1.025 176.199 177.300 -0.126 0.000 1.297 147 P CA -0.167 62.442 63.100 -0.817 0.000 0.761 147 P CB 1.409 32.635 31.700 -0.791 0.000 1.574 148 E N -0.207 119.798 120.200 -0.325 0.000 2.312 148 E HA 0.362 4.712 4.350 -0.001 0.000 0.259 148 E C -1.811 174.754 176.600 -0.059 0.000 1.122 148 E CA -1.361 54.962 56.400 -0.128 0.000 0.922 148 E CB 0.208 29.704 29.700 -0.341 0.000 1.109 148 E HN 0.451 nan 8.360 nan 0.000 0.442 149 P HA 0.325 nan 4.420 nan 0.000 0.309 149 P C -1.129 176.191 177.300 0.033 0.000 1.302 149 P CA -0.587 62.522 63.100 0.014 0.000 0.835 149 P CB 1.291 32.982 31.700 -0.015 0.000 1.324 150 V N -4.146 115.719 119.914 -0.082 0.000 2.709 150 V HA 0.619 4.738 4.120 -0.001 0.000 0.308 150 V C -0.307 175.715 176.094 -0.119 0.000 1.062 150 V CA -0.456 61.720 62.300 -0.206 0.000 0.901 150 V CB 1.218 32.674 31.823 -0.611 0.000 1.003 150 V HN 0.455 nan 8.190 nan 0.000 0.425 151 T N 3.652 118.147 114.554 -0.098 0.000 2.837 151 T HA 0.711 5.060 4.350 -0.001 0.000 0.285 151 T C -0.463 174.179 174.700 -0.098 0.000 0.984 151 T CA -0.303 61.755 62.100 -0.070 0.000 1.049 151 T CB 1.464 70.302 68.868 -0.050 0.000 0.947 151 T HN 0.795 nan 8.240 nan 0.000 0.472 152 V N 3.505 123.373 119.914 -0.076 0.000 2.532 152 V HA 0.538 4.657 4.120 -0.001 0.000 0.294 152 V C -0.172 175.864 176.094 -0.096 0.000 1.036 152 V CA -0.859 61.367 62.300 -0.124 0.000 0.876 152 V CB 1.652 33.417 31.823 -0.095 0.000 1.012 152 V HN 1.048 nan 8.190 nan 0.000 0.432 153 S N 2.985 118.589 115.700 -0.160 0.000 2.677 153 S HA 0.854 5.323 4.470 -0.001 0.000 0.304 153 S C -1.587 172.889 174.600 -0.206 0.000 1.108 153 S CA -0.767 57.400 58.200 -0.055 0.000 0.944 153 S CB 2.064 65.258 63.200 -0.010 0.000 1.127 153 S HN 0.480 nan 8.310 nan 0.000 0.511 154 W N 0.722 122.039 121.300 0.028 0.000 2.532 154 W HA 0.556 5.215 4.660 -0.000 0.000 0.321 154 W C -0.120 176.425 176.519 0.043 0.000 1.037 154 W CA -0.297 57.078 57.345 0.051 0.000 1.220 154 W CB 0.500 30.007 29.460 0.079 0.000 1.361 154 W HN 0.963 nan 8.180 nan 0.000 0.468 155 N N 3.060 121.885 118.700 0.208 0.000 2.671 155 N HA -0.255 4.485 4.740 -0.001 0.000 0.261 155 N C 0.277 175.832 175.510 0.074 0.000 1.053 155 N CA 0.737 53.861 53.050 0.123 0.000 0.732 155 N CB -0.752 37.817 38.487 0.138 0.000 0.887 155 N HN 0.576 nan 8.380 nan 0.000 0.546 156 S N -1.813 113.907 115.700 0.034 0.000 3.270 156 S HA -0.275 4.195 4.470 -0.001 0.000 0.330 156 S C 1.509 176.128 174.600 0.031 0.000 1.222 156 S CA 1.935 60.145 58.200 0.016 0.000 0.971 156 S CB -1.300 61.905 63.200 0.009 0.000 1.007 156 S HN 1.276 nan 8.310 nan 0.000 0.614 157 G N -0.654 108.183 108.800 0.061 0.000 2.278 157 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.210 157 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.210 157 G C 0.910 175.852 174.900 0.070 0.000 1.000 157 G CA 0.856 45.994 45.100 0.063 0.000 0.635 157 G HN 1.514 nan 8.290 nan 0.000 0.495 158 A N -0.342 122.519 122.820 0.068 0.000 1.940 158 A HA 0.397 4.716 4.320 -0.001 0.000 0.219 158 A C 1.364 178.993 177.584 0.075 0.000 1.176 158 A CA 1.777 53.849 52.037 0.058 0.000 0.631 158 A CB -0.150 18.877 19.000 0.045 0.000 0.814 158 A HN 1.308 nan 8.150 nan 0.000 0.446 159 L N 0.052 121.350 121.223 0.124 0.000 2.313 159 L HA 0.426 4.766 4.340 -0.001 0.000 0.282 159 L C 0.701 177.635 176.870 0.106 0.000 1.092 159 L CA 1.066 55.985 54.840 0.131 0.000 0.831 159 L CB 1.003 43.193 42.059 0.219 0.000 1.159 159 L HN 0.161 nan 8.230 nan 0.000 0.442 160 T N 0.960 115.541 114.554 0.045 0.000 3.048 160 T HA 0.143 4.493 4.350 -0.001 0.000 0.254 160 T C 0.519 175.198 174.700 -0.036 0.000 0.942 160 T CA -0.006 62.101 62.100 0.012 0.000 0.931 160 T CB 0.270 69.144 68.868 0.010 0.000 1.220 160 T HN 0.513 nan 8.240 nan 0.000 0.503 161 S N 1.389 117.069 115.700 -0.032 0.000 2.516 161 S HA 0.428 4.897 4.470 -0.001 0.000 0.282 161 S C 1.162 175.715 174.600 -0.079 0.000 1.286 161 S CA 0.537 58.708 58.200 -0.048 0.000 1.066 161 S CB 0.279 63.465 63.200 -0.024 0.000 0.884 161 S HN 0.767 nan 8.310 nan 0.000 0.491 162 G N 2.684 111.432 108.800 -0.086 0.000 2.338 162 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.296 162 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.296 162 G C -0.176 174.660 174.900 -0.107 0.000 1.040 162 G CA 0.035 45.096 45.100 -0.065 0.000 1.004 162 G HN 0.715 nan 8.290 nan 0.000 0.509 163 V N 0.441 120.230 119.914 -0.209 0.000 2.417 163 V HA 0.619 4.738 4.120 -0.001 0.000 0.291 163 V C -0.083 175.833 176.094 -0.296 0.000 1.024 163 V CA -0.883 61.303 62.300 -0.191 0.000 0.861 163 V CB 1.687 33.442 31.823 -0.114 0.000 0.985 163 V HN 0.460 nan 8.190 nan 0.000 0.436 164 H N 1.367 120.402 119.070 -0.058 0.000 2.727 164 H HA 0.556 5.112 4.556 -0.001 0.000 0.330 164 H C -0.260 175.006 175.328 -0.102 0.000 0.986 164 H CA -0.257 55.698 56.048 -0.156 0.000 1.251 164 H CB 1.739 31.340 29.762 -0.269 0.000 1.493 164 H HN 0.620 nan 8.280 nan 0.000 0.515 165 T N 4.471 119.004 114.554 -0.036 0.000 2.758 165 T HA 0.315 4.664 4.350 -0.001 0.000 0.285 165 T C -0.242 174.421 174.700 -0.061 0.000 0.981 165 T CA -0.555 61.591 62.100 0.078 0.000 0.965 165 T CB 0.206 69.134 68.868 0.099 0.000 0.927 165 T HN 0.203 nan 8.240 nan 0.000 0.448 166 F N 3.218 123.250 119.950 0.137 0.000 2.370 166 F HA 0.449 4.976 4.527 -0.001 0.000 0.324 166 F C -1.755 174.109 175.800 0.107 0.000 1.116 166 F CA -2.410 55.660 58.000 0.115 0.000 1.123 166 F CB 0.088 39.151 39.000 0.105 0.000 1.238 166 F HN 0.325 nan 8.300 nan 0.000 0.536 167 P HA 0.225 nan 4.420 nan 0.000 0.271 167 P C -0.986 176.445 177.300 0.218 0.000 1.216 167 P CA -0.283 62.933 63.100 0.193 0.000 0.771 167 P CB 0.584 32.379 31.700 0.159 0.000 0.864 168 A N 2.919 125.859 122.820 0.200 0.000 2.466 168 A HA 0.443 4.763 4.320 -0.001 0.000 0.238 168 A C 0.262 177.994 177.584 0.246 0.000 1.074 168 A CA -0.035 52.147 52.037 0.243 0.000 0.774 168 A CB -0.164 18.978 19.000 0.238 0.000 1.015 168 A HN 0.469 nan 8.150 nan 0.000 0.498 169 V N 0.055 120.105 119.914 0.226 0.000 3.001 169 V HA 0.700 4.819 4.120 -0.001 0.000 0.314 169 V C -0.266 175.864 176.094 0.059 0.000 1.099 169 V CA -1.052 61.336 62.300 0.147 0.000 0.989 169 V CB 1.676 33.548 31.823 0.082 0.000 1.040 169 V HN 0.793 nan 8.190 nan 0.000 0.434 170 L N 2.427 123.616 121.223 -0.056 0.000 2.272 170 L HA 0.489 4.828 4.340 -0.001 0.000 0.289 170 L C 0.143 176.916 176.870 -0.162 0.000 1.032 170 L CA -0.257 54.422 54.840 -0.267 0.000 0.810 170 L CB 1.511 43.401 42.059 -0.282 0.000 1.205 170 L HN 0.845 nan 8.230 nan 0.000 0.422 171 Q N 1.184 120.878 119.800 -0.176 0.000 2.259 171 Q HA 0.097 4.436 4.340 -0.001 0.000 0.246 171 Q C 1.187 177.126 176.000 -0.101 0.000 0.920 171 Q CA -0.185 55.556 55.803 -0.104 0.000 0.895 171 Q CB 1.436 30.126 28.738 -0.080 0.000 1.220 171 Q HN 0.777 nan 8.270 nan 0.000 0.439 172 S N -0.125 115.534 115.700 -0.068 0.000 2.512 172 S HA -0.197 4.273 4.470 -0.001 0.000 0.253 172 S C 1.539 176.100 174.600 -0.066 0.000 0.984 172 S CA 1.411 59.575 58.200 -0.060 0.000 0.962 172 S CB -0.319 62.856 63.200 -0.042 0.000 0.747 172 S HN 0.675 nan 8.310 nan 0.000 0.525 173 S N 0.028 115.683 115.700 -0.074 0.000 2.524 173 S HA 0.461 4.931 4.470 -0.001 0.000 0.216 173 S C 1.566 176.103 174.600 -0.104 0.000 0.987 173 S CA 0.391 58.547 58.200 -0.073 0.000 0.909 173 S CB -0.471 62.696 63.200 -0.055 0.000 0.781 173 S HN 1.538 nan 8.310 nan 0.000 0.521 174 G N 0.833 109.553 108.800 -0.135 0.000 2.132 174 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.234 174 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.234 174 G C -0.233 174.558 174.900 -0.182 0.000 0.989 174 G CA 0.208 45.204 45.100 -0.173 0.000 0.676 174 G HN 0.530 nan 8.290 nan 0.000 0.522 175 L N -0.075 121.045 121.223 -0.171 0.000 2.329 175 L HA 0.621 4.961 4.340 -0.001 0.000 0.279 175 L C 0.535 177.241 176.870 -0.273 0.000 1.014 175 L CA -1.467 53.308 54.840 -0.109 0.000 0.814 175 L CB 1.120 43.158 42.059 -0.034 0.000 1.257 175 L HN 0.084 nan 8.230 nan 0.000 0.424 176 Y N 0.998 121.127 120.300 -0.285 0.000 2.299 176 Y HA 0.363 4.913 4.550 -0.001 0.000 0.335 176 Y C 0.759 176.343 175.900 -0.526 0.000 1.287 176 Y CA 0.397 58.197 58.100 -0.501 0.000 1.424 176 Y CB 1.392 39.343 38.460 -0.848 0.000 1.326 176 Y HN 0.509 nan 8.280 nan 0.000 0.567 177 S N 1.336 117.001 115.700 -0.057 0.000 2.537 177 S HA 0.771 5.240 4.470 -0.001 0.000 0.271 177 S C -2.063 172.675 174.600 0.229 0.000 1.148 177 S CA -0.679 57.596 58.200 0.125 0.000 0.868 177 S CB 0.729 63.978 63.200 0.081 0.000 1.115 177 S HN 0.666 nan 8.310 nan 0.000 0.461 178 L N 0.588 121.982 121.223 0.284 0.000 2.724 178 L HA 0.872 5.212 4.340 -0.001 0.000 0.258 178 L C -1.012 175.992 176.870 0.222 0.000 0.967 178 L CA -0.384 54.608 54.840 0.253 0.000 0.891 178 L CB 1.402 43.640 42.059 0.298 0.000 1.456 178 L HN 0.436 nan 8.230 nan 0.000 0.416 179 S N 0.474 116.309 115.700 0.226 0.000 2.621 179 S HA 0.868 5.338 4.470 -0.001 0.000 0.302 179 S C -0.858 173.966 174.600 0.375 0.000 1.093 179 S CA -0.569 57.772 58.200 0.235 0.000 1.017 179 S CB 1.694 64.967 63.200 0.122 0.000 1.077 179 S HN 0.860 nan 8.310 nan 0.000 0.517 180 S N 1.447 117.373 115.700 0.377 0.000 2.672 180 S HA 0.660 5.130 4.470 -0.001 0.000 0.291 180 S C -0.782 174.133 174.600 0.525 0.000 1.145 180 S CA -0.625 57.861 58.200 0.476 0.000 1.013 180 S CB 0.325 63.792 63.200 0.445 0.000 1.017 180 S HN 0.688 nan 8.310 nan 0.000 0.487 181 V N 2.459 122.614 119.914 0.402 0.000 3.103 181 V HA 1.029 5.149 4.120 -0.001 0.000 0.318 181 V C -0.478 175.563 176.094 -0.089 0.000 1.114 181 V CA -0.719 61.685 62.300 0.174 0.000 1.020 181 V CB 1.557 33.497 31.823 0.194 0.000 1.085 181 V HN 0.774 nan 8.190 nan 0.000 0.446 182 V N 1.371 121.099 119.914 -0.310 0.000 2.969 182 V HA 0.798 4.918 4.120 -0.001 0.000 0.304 182 V C -0.457 175.450 176.094 -0.311 0.000 1.192 182 V CA 0.458 62.502 62.300 -0.427 0.000 0.962 182 V CB 2.670 33.944 31.823 -0.914 0.000 1.045 182 V HN 1.418 nan 8.190 nan 0.000 0.428 183 T N 3.784 118.215 114.554 -0.204 0.000 2.807 183 T HA 0.854 5.204 4.350 -0.001 0.000 0.279 183 T C -0.442 174.163 174.700 -0.157 0.000 0.993 183 T CA -0.270 61.736 62.100 -0.157 0.000 0.970 183 T CB 1.336 70.163 68.868 -0.068 0.000 0.950 183 T HN 1.595 nan 8.240 nan 0.000 0.441 184 V N -0.934 118.881 119.914 -0.166 0.000 3.181 184 V HA 0.834 4.953 4.120 -0.001 0.000 0.307 184 V C -3.307 172.751 176.094 -0.058 0.000 1.310 184 V CA -3.213 59.025 62.300 -0.103 0.000 1.067 184 V CB 1.267 33.017 31.823 -0.122 0.000 1.081 184 V HN 0.588 nan 8.190 nan 0.000 0.453 185 P HA 0.361 nan 4.420 nan 0.000 0.271 185 P C 0.434 177.739 177.300 0.008 0.000 1.216 185 P CA 0.208 63.310 63.100 0.004 0.000 0.776 185 P CB 1.097 32.810 31.700 0.022 0.000 0.881 186 S N 0.610 116.311 115.700 0.002 0.000 2.461 186 S HA -0.086 4.383 4.470 -0.001 0.000 0.228 186 S C 1.673 176.286 174.600 0.022 0.000 1.005 186 S CA 1.062 59.267 58.200 0.007 0.000 0.942 186 S CB -0.475 62.725 63.200 0.000 0.000 0.776 186 S HN 0.497 nan 8.310 nan 0.000 0.514 187 S N 2.141 117.855 115.700 0.023 0.000 2.399 187 S HA -0.084 4.386 4.470 -0.001 0.000 0.231 187 S C 1.805 176.428 174.600 0.037 0.000 1.022 187 S CA 1.108 59.324 58.200 0.026 0.000 0.983 187 S CB -0.395 62.817 63.200 0.021 0.000 0.803 187 S HN 0.671 nan 8.310 nan 0.000 0.480 188 S N 0.970 116.702 115.700 0.054 0.000 2.660 188 S HA 0.312 4.781 4.470 -0.001 0.000 0.227 188 S C 0.874 175.543 174.600 0.114 0.000 0.948 188 S CA -0.270 57.975 58.200 0.075 0.000 0.948 188 S CB -0.665 62.588 63.200 0.089 0.000 0.779 188 S HN 0.383 nan 8.310 nan 0.000 0.487 189 L N 1.286 122.569 121.223 0.099 0.000 2.713 189 L HA 0.299 4.639 4.340 -0.001 0.000 0.245 189 L C 1.753 178.681 176.870 0.097 0.000 1.169 189 L CA 0.351 55.265 54.840 0.123 0.000 0.962 189 L CB -0.283 41.821 42.059 0.076 0.000 1.161 189 L HN 0.617 nan 8.230 nan 0.000 0.427 190 G N -1.684 107.160 108.800 0.074 0.000 2.626 190 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.193 190 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.193 190 G C 1.279 176.199 174.900 0.033 0.000 1.195 190 G CA 0.755 45.884 45.100 0.050 0.000 0.864 190 G HN 0.311 nan 8.290 nan 0.000 0.790 191 T N -2.111 112.460 114.554 0.029 0.000 3.014 191 T HA 0.280 4.630 4.350 -0.001 0.000 0.250 191 T C 0.893 175.578 174.700 -0.026 0.000 1.060 191 T CA 0.106 62.209 62.100 0.005 0.000 1.040 191 T CB 0.442 69.314 68.868 0.007 0.000 0.971 191 T HN 0.028 nan 8.240 nan 0.000 0.497 192 Q N 1.255 121.034 119.800 -0.034 0.000 2.195 192 Q HA 0.636 4.975 4.340 -0.001 0.000 0.250 192 Q C -0.815 175.034 176.000 -0.252 0.000 0.988 192 Q CA -0.230 55.464 55.803 -0.182 0.000 0.911 192 Q CB 1.578 30.162 28.738 -0.257 0.000 1.258 192 Q HN 0.205 nan 8.270 nan 0.000 0.475 193 T N 1.090 115.358 114.554 -0.477 0.000 2.886 193 T HA 0.615 4.964 4.350 -0.001 0.000 0.292 193 T C -1.315 173.067 174.700 -0.530 0.000 1.012 193 T CA -0.425 61.486 62.100 -0.315 0.000 0.982 193 T CB 0.515 69.300 68.868 -0.138 0.000 1.018 193 T HN 0.287 nan 8.240 nan 0.000 0.451 194 Y N 2.278 122.659 120.300 0.135 0.000 2.346 194 Y HA 0.659 5.209 4.550 -0.001 0.000 0.332 194 Y C -0.220 175.863 175.900 0.305 0.000 0.985 194 Y CA -1.039 57.208 58.100 0.245 0.000 1.112 194 Y CB 1.241 39.834 38.460 0.222 0.000 1.170 194 Y HN 0.443 nan 8.280 nan 0.000 0.447 195 I N 3.704 124.517 120.570 0.406 0.000 2.499 195 I HA 0.375 4.545 4.170 -0.001 0.000 0.288 195 I C -0.642 175.404 176.117 -0.119 0.000 1.048 195 I CA -0.932 60.455 61.300 0.146 0.000 1.062 195 I CB 1.494 39.524 38.000 0.050 0.000 1.238 195 I HN 0.676 nan 8.210 nan 0.000 0.426 196 c N 3.538 121.804 118.600 -0.557 0.000 2.347 196 c HA 0.504 5.073 4.570 -0.001 0.000 0.353 196 c C -0.041 173.751 174.090 -0.496 0.000 1.273 196 c CA -0.788 54.913 56.329 -1.047 0.000 1.861 196 c CB -0.278 41.365 42.510 -1.444 0.000 2.420 196 c HN 0.685 nan 8.230 nan 0.000 0.542 197 N N 3.577 122.043 118.700 -0.391 0.000 2.645 197 N HA 0.302 5.042 4.740 -0.001 0.000 0.233 197 N C -0.542 174.837 175.510 -0.218 0.000 1.058 197 N CA -0.149 52.765 53.050 -0.226 0.000 0.942 197 N CB 1.460 39.861 38.487 -0.143 0.000 1.210 197 N HN 0.645 nan 8.380 nan 0.000 0.512 198 V N 2.290 122.077 119.914 -0.210 0.000 2.509 198 V HA 0.287 4.407 4.120 -0.001 0.000 0.284 198 V C 0.308 176.319 176.094 -0.138 0.000 1.047 198 V CA -0.644 61.543 62.300 -0.188 0.000 0.952 198 V CB 1.137 32.835 31.823 -0.208 0.000 0.988 198 V HN 0.601 nan 8.190 nan 0.000 0.469 199 N N 1.655 120.284 118.700 -0.117 0.000 2.260 199 N HA 0.383 5.123 4.740 -0.001 0.000 0.293 199 N C 0.011 175.501 175.510 -0.032 0.000 1.058 199 N CA -0.570 52.440 53.050 -0.066 0.000 0.824 199 N CB 1.843 40.299 38.487 -0.052 0.000 1.551 199 N HN 0.723 nan 8.380 nan 0.000 0.475 200 H N 2.397 121.388 119.070 -0.131 0.000 2.296 200 H HA 0.328 4.883 4.556 -0.000 0.000 0.328 200 H C 0.186 175.461 175.328 -0.088 0.000 1.162 200 H CA 0.679 56.643 56.048 -0.140 0.000 1.717 200 H CB 0.400 30.091 29.762 -0.118 0.000 1.514 200 H HN 0.609 nan 8.280 nan 0.000 0.621 201 K N -2.579 117.759 120.400 -0.104 0.000 4.232 201 K HA -0.099 4.221 4.320 -0.001 0.000 0.452 201 K C -2.001 174.451 176.600 -0.246 0.000 0.364 201 K CA 0.704 56.897 56.287 -0.158 0.000 1.972 201 K CB -1.784 30.642 32.500 -0.123 0.000 0.506 201 K HN 0.319 nan 8.250 nan 0.000 0.498 202 P HA -0.093 nan 4.420 nan 0.000 0.229 202 P C 0.542 177.710 177.300 -0.219 0.000 1.150 202 P CA 1.928 64.834 63.100 -0.322 0.000 0.765 202 P CB 0.068 31.546 31.700 -0.370 0.000 0.783 203 S N -2.856 112.708 115.700 -0.227 0.000 2.900 203 S HA 0.169 4.638 4.470 -0.001 0.000 0.253 203 S C 0.250 174.851 174.600 0.003 0.000 1.029 203 S CA -0.560 57.627 58.200 -0.021 0.000 1.096 203 S CB -1.084 62.205 63.200 0.148 0.000 1.067 203 S HN -0.104 nan 8.310 nan 0.000 0.610 204 N N 1.692 120.369 118.700 -0.038 0.000 2.666 204 N HA -0.130 4.610 4.740 -0.001 0.000 0.274 204 N C -1.167 174.348 175.510 0.010 0.000 1.043 204 N CA 1.379 54.419 53.050 -0.017 0.000 0.782 204 N CB -1.119 37.358 38.487 -0.016 0.000 0.912 204 N HN 0.522 nan 8.380 nan 0.000 0.556 205 T N 1.331 115.904 114.554 0.032 0.000 2.812 205 T HA 0.447 4.797 4.350 -0.001 0.000 0.282 205 T C 0.070 174.767 174.700 -0.006 0.000 0.990 205 T CA -0.627 61.489 62.100 0.026 0.000 0.960 205 T CB 1.798 70.701 68.868 0.059 0.000 0.948 205 T HN 0.073 nan 8.240 nan 0.000 0.438 206 K N 2.274 122.658 120.400 -0.027 0.000 2.397 206 K HA 0.760 5.080 4.320 -0.001 0.000 0.253 206 K C -1.479 175.085 176.600 -0.061 0.000 0.932 206 K CA -0.786 55.473 56.287 -0.047 0.000 0.795 206 K CB 2.201 34.678 32.500 -0.039 0.000 1.159 206 K HN 0.321 nan 8.250 nan 0.000 0.424 207 V N 2.348 122.210 119.914 -0.086 0.000 2.711 207 V HA 0.213 4.333 4.120 -0.001 0.000 0.304 207 V C -1.571 174.454 176.094 -0.115 0.000 1.097 207 V CA -0.964 61.277 62.300 -0.098 0.000 0.906 207 V CB 2.138 33.889 31.823 -0.120 0.000 1.015 207 V HN 0.757 nan 8.190 nan 0.000 0.427 208 D N 3.037 123.379 120.400 -0.096 0.000 2.446 208 D HA 0.448 5.088 4.640 -0.001 0.000 0.251 208 D C -0.418 175.832 176.300 -0.083 0.000 1.137 208 D CA -0.425 53.515 54.000 -0.101 0.000 0.890 208 D CB 1.361 42.118 40.800 -0.070 0.000 1.071 208 D HN 0.408 nan 8.370 nan 0.000 0.528 209 K N 1.730 122.066 120.400 -0.106 0.000 2.211 209 K HA 0.256 4.576 4.320 -0.001 0.000 0.275 209 K C -0.495 176.095 176.600 -0.018 0.000 1.024 209 K CA -0.755 55.495 56.287 -0.062 0.000 0.887 209 K CB 0.851 33.305 32.500 -0.076 0.000 1.084 209 K HN 0.059 nan 8.250 nan 0.000 0.463 210 K N 4.971 125.390 120.400 0.032 0.000 2.263 210 K HA 0.189 4.509 4.320 -0.001 0.000 0.282 210 K C -0.975 175.707 176.600 0.136 0.000 1.089 210 K CA -0.672 55.670 56.287 0.091 0.000 0.907 210 K CB 0.636 33.178 32.500 0.070 0.000 1.148 210 K HN 0.436 nan 8.250 nan 0.000 0.470 211 V N 4.484 124.530 119.914 0.221 0.000 2.485 211 V HA 0.067 4.186 4.120 -0.001 0.000 0.287 211 V C 0.166 176.384 176.094 0.206 0.000 1.022 211 V CA 0.270 62.710 62.300 0.233 0.000 1.067 211 V CB 0.573 32.597 31.823 0.336 0.000 0.967 211 V HN 0.818 nan 8.190 nan 0.000 0.479 212 E N 4.945 125.233 120.200 0.147 0.000 2.288 212 E HA 0.495 4.844 4.350 -0.001 0.000 0.268 212 E C -2.426 174.230 176.600 0.094 0.000 0.885 212 E CA -1.823 54.650 56.400 0.122 0.000 0.767 212 E CB 2.245 32.003 29.700 0.096 0.000 1.220 212 E HN 0.502 nan 8.360 nan 0.000 0.427 522 K N 0.088 120.232 120.400 -0.426 0.000 2.057 522 K HA 0.096 4.415 4.320 -0.001 0.000 0.206 522 K C 1.096 177.381 176.600 -0.524 0.000 1.050 522 K CA 1.238 56.984 56.287 -0.902 0.000 0.935 522 K CB -0.485 31.787 32.500 -0.381 0.000 0.715 522 K HN 0.542 nan 8.250 nan 0.000 0.439 822 T N 0.023 114.592 114.554 0.025 0.000 3.996 822 T HA -0.196 4.153 4.350 -0.001 0.000 0.348 822 T C 0.779 175.518 174.700 0.065 0.000 0.757 822 T CA 0.700 62.821 62.100 0.035 0.000 1.898 822 T CB -1.610 67.276 68.868 0.030 0.000 1.861 822 T HN 0.374 nan 8.240 nan 0.000 0.821 823 L N 0.000 121.264 121.223 0.069 0.000 2.949 823 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 823 L CA 0.000 54.900 54.840 0.101 0.000 0.813 823 L CB 0.000 42.095 42.059 0.060 0.000 0.961 823 L HN 0.000 nan 8.230 nan 0.000 0.502