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 1ncw_1_H DATA FIRST_RESID 1 DATA SEQUENCE RVQLQQSGPG LVKPSQSLSL TcTVTGYSIT SDFANWIRQF PGNKLEWMGY DATA SEQUENCE INYSGFTSHN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAGLLWYDA DATA SEQUENCE GSWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPRGP T 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.361 176.300 0.101 0.000 0.893 1 R CA 0.000 56.170 56.100 0.116 0.000 0.921 1 R CB 0.000 30.350 30.300 0.084 0.000 0.687 2 V N 2.529 122.491 119.914 0.079 0.000 2.637 2 V HA 0.242 4.362 4.120 -0.000 0.000 0.296 2 V C -0.726 175.350 176.094 -0.029 0.000 1.046 2 V CA 0.773 63.065 62.300 -0.013 0.000 1.066 2 V CB 1.223 32.889 31.823 -0.261 0.000 0.968 2 V HN 0.566 nan 8.190 nan 0.000 0.483 3 Q N 5.501 125.286 119.800 -0.024 0.000 2.356 3 Q HA 0.599 4.939 4.340 -0.000 0.000 0.270 3 Q C -1.738 174.241 176.000 -0.035 0.000 1.058 3 Q CA -0.791 55.004 55.803 -0.015 0.000 0.802 3 Q CB 2.593 31.334 28.738 0.005 0.000 1.303 3 Q HN 0.584 nan 8.270 nan 0.000 0.444 4 L N 1.528 122.735 121.223 -0.027 0.000 2.354 4 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 4 L C -0.704 176.146 176.870 -0.033 0.000 1.005 4 L CA -0.352 54.456 54.840 -0.053 0.000 0.819 4 L CB 2.132 44.151 42.059 -0.068 0.000 1.311 4 L HN 0.554 nan 8.230 nan 0.000 0.423 5 Q N 1.451 121.209 119.800 -0.070 0.000 2.268 5 Q HA 0.489 4.829 4.340 -0.000 0.000 0.266 5 Q C -1.626 174.337 176.000 -0.061 0.000 1.006 5 Q CA -0.816 54.964 55.803 -0.038 0.000 0.824 5 Q CB 1.959 30.682 28.738 -0.025 0.000 1.306 5 Q HN 0.575 nan 8.270 nan 0.000 0.424 6 Q N 1.061 120.856 119.800 -0.009 0.000 2.299 6 Q HA 0.568 4.908 4.340 -0.000 0.000 0.246 6 Q C -0.775 175.235 176.000 0.017 0.000 0.935 6 Q CA -0.028 55.800 55.803 0.041 0.000 0.887 6 Q CB 1.773 30.586 28.738 0.125 0.000 1.223 6 Q HN 0.647 nan 8.270 nan 0.000 0.439 7 S N -0.662 115.051 115.700 0.020 0.000 2.638 7 S HA 0.970 5.440 4.470 -0.000 0.000 0.274 7 S C -0.367 174.222 174.600 -0.018 0.000 1.157 7 S CA -0.399 57.797 58.200 -0.006 0.000 0.826 7 S CB 1.973 65.167 63.200 -0.009 0.000 1.139 7 S HN 1.176 nan 8.310 nan 0.000 0.474 8 G N 0.263 109.038 108.800 -0.041 0.000 2.339 8 G HA2 0.383 4.343 3.960 -0.000 0.000 0.381 8 G HA3 0.383 4.343 3.960 -0.000 0.000 0.381 8 G C -3.539 171.310 174.900 -0.086 0.000 1.400 8 G CA -0.932 44.130 45.100 -0.064 0.000 1.002 8 G HN 0.761 nan 8.290 nan 0.000 0.633 9 P HA 0.341 nan 4.420 nan 0.000 0.264 9 P C 1.055 178.290 177.300 -0.108 0.000 1.193 9 P CA 0.781 63.825 63.100 -0.093 0.000 0.763 9 P CB 0.967 32.614 31.700 -0.089 0.000 0.810 10 G N 1.812 110.554 108.800 -0.097 0.000 2.838 10 G HA2 0.178 4.138 3.960 -0.000 0.000 0.210 10 G HA3 0.178 4.138 3.960 -0.000 0.000 0.210 10 G C -0.240 174.610 174.900 -0.084 0.000 1.153 10 G CA 0.282 45.324 45.100 -0.098 0.000 0.778 10 G HN 0.431 nan 8.290 nan 0.000 0.539 11 L N 1.061 122.246 121.223 -0.064 0.000 2.406 11 L HA 0.708 5.048 4.340 -0.000 0.000 0.272 11 L C -1.238 175.626 176.870 -0.011 0.000 0.980 11 L CA -1.066 53.762 54.840 -0.020 0.000 0.831 11 L CB 2.355 44.419 42.059 0.009 0.000 1.253 11 L HN -0.158 nan 8.230 nan 0.000 0.406 12 V N 4.672 124.587 119.914 0.003 0.000 2.709 12 V HA 0.549 4.669 4.120 -0.000 0.000 0.308 12 V C -0.315 175.791 176.094 0.021 0.000 1.062 12 V CA -1.027 61.266 62.300 -0.012 0.000 0.901 12 V CB 1.975 33.767 31.823 -0.052 0.000 1.003 12 V HN 0.580 nan 8.190 nan 0.000 0.425 13 K N 3.721 124.129 120.400 0.014 0.000 2.270 13 K HA 0.375 4.695 4.320 -0.000 0.000 0.276 13 K C -2.590 174.018 176.600 0.014 0.000 1.023 13 K CA -1.874 54.426 56.287 0.023 0.000 0.955 13 K CB 0.905 33.413 32.500 0.013 0.000 0.975 13 K HN 0.328 nan 8.250 nan 0.000 0.471 14 P HA -0.032 nan 4.420 nan 0.000 0.264 14 P C -0.156 177.147 177.300 0.004 0.000 1.183 14 P CA 0.619 63.729 63.100 0.016 0.000 0.763 14 P CB 0.447 32.158 31.700 0.019 0.000 0.807 15 S N -1.510 114.190 115.700 -0.001 0.000 2.596 15 S HA -0.154 4.315 4.470 -0.000 0.000 0.260 15 S C 0.721 175.310 174.600 -0.018 0.000 1.282 15 S CA 0.971 59.166 58.200 -0.008 0.000 1.357 15 S CB -1.214 61.982 63.200 -0.007 0.000 1.674 15 S HN 0.562 nan 8.310 nan 0.000 0.641 16 Q N 0.825 120.612 119.800 -0.022 0.000 2.394 16 Q HA 0.701 5.041 4.340 -0.000 0.000 0.166 16 Q C 0.263 176.233 176.000 -0.051 0.000 1.037 16 Q CA -0.256 55.526 55.803 -0.035 0.000 1.023 16 Q CB 0.369 29.087 28.738 -0.033 0.000 2.067 16 Q HN 0.353 nan 8.270 nan 0.000 0.502 17 S N 0.412 116.070 115.700 -0.069 0.000 2.536 17 S HA 0.562 5.032 4.470 -0.000 0.000 0.298 17 S C -0.548 173.976 174.600 -0.127 0.000 1.083 17 S CA -0.799 57.343 58.200 -0.097 0.000 0.995 17 S CB 1.141 64.280 63.200 -0.102 0.000 1.058 17 S HN 0.466 nan 8.310 nan 0.000 0.488 18 L N 1.503 122.620 121.223 -0.177 0.000 2.334 18 L HA 0.745 5.085 4.340 -0.000 0.000 0.277 18 L C -0.889 175.821 176.870 -0.266 0.000 1.075 18 L CA -0.073 54.616 54.840 -0.251 0.000 0.804 18 L CB 1.360 43.199 42.059 -0.367 0.000 1.174 18 L HN 0.542 nan 8.230 nan 0.000 0.438 19 S N 6.050 121.600 115.700 -0.250 0.000 2.789 19 S HA 0.595 5.065 4.470 -0.000 0.000 0.286 19 S C -0.549 173.923 174.600 -0.213 0.000 1.153 19 S CA -0.540 57.530 58.200 -0.216 0.000 1.084 19 S CB 1.094 64.207 63.200 -0.146 0.000 1.036 19 S HN 0.555 nan 8.310 nan 0.000 0.484 20 L N 2.076 123.122 121.223 -0.294 0.000 2.333 20 L HA 0.696 5.036 4.340 -0.000 0.000 0.269 20 L C -0.030 176.813 176.870 -0.045 0.000 1.010 20 L CA -0.723 53.968 54.840 -0.248 0.000 0.818 20 L CB 2.250 44.022 42.059 -0.479 0.000 1.306 20 L HN 0.388 nan 8.230 nan 0.000 0.430 21 T N 0.160 114.763 114.554 0.082 0.000 2.856 21 T HA 0.311 4.661 4.350 -0.000 0.000 0.283 21 T C -1.060 173.630 174.700 -0.017 0.000 1.008 21 T CA -0.348 61.793 62.100 0.068 0.000 0.997 21 T CB 1.686 70.620 68.868 0.109 0.000 0.992 21 T HN 0.589 nan 8.240 nan 0.000 0.454 22 c N 3.465 121.837 118.600 -0.381 0.000 2.319 22 c HA 0.655 5.225 4.570 -0.000 0.000 0.323 22 c C 0.301 174.077 174.090 -0.524 0.000 1.277 22 c CA -0.290 55.667 56.329 -0.620 0.000 1.517 22 c CB -0.495 41.105 42.510 -1.518 0.000 2.206 22 c HN 0.924 nan 8.230 nan 0.000 0.486 23 T N 5.651 120.039 114.554 -0.276 0.000 2.744 23 T HA 0.427 4.777 4.350 -0.000 0.000 0.291 23 T C -0.163 174.468 174.700 -0.115 0.000 0.957 23 T CA -0.175 61.827 62.100 -0.163 0.000 1.002 23 T CB 0.892 69.707 68.868 -0.088 0.000 0.919 23 T HN 0.565 nan 8.240 nan 0.000 0.468 24 V N 4.762 124.638 119.914 -0.064 0.000 2.427 24 V HA 0.646 4.766 4.120 -0.000 0.000 0.286 24 V C 0.628 176.720 176.094 -0.003 0.000 1.034 24 V CA -0.768 61.518 62.300 -0.024 0.000 0.893 24 V CB 1.550 33.387 31.823 0.023 0.000 0.982 24 V HN 1.079 nan 8.190 nan 0.000 0.452 25 T N 0.201 114.755 114.554 -0.001 0.000 2.907 25 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 25 T C 0.738 175.464 174.700 0.042 0.000 1.043 25 T CA 0.030 62.141 62.100 0.018 0.000 1.003 25 T CB 1.786 70.660 68.868 0.009 0.000 1.084 25 T HN 1.681 nan 8.240 nan 0.000 0.483 26 G N -0.073 108.759 108.800 0.054 0.000 2.176 26 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.253 26 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.253 26 G C -0.259 174.742 174.900 0.168 0.000 0.979 26 G CA 0.414 45.566 45.100 0.085 0.000 0.641 26 G HN 1.154 nan 8.290 nan 0.000 0.530 27 Y N -0.252 120.041 120.300 -0.012 0.000 2.573 27 Y HA 0.531 5.081 4.550 -0.000 0.000 0.328 27 Y C -0.103 175.800 175.900 0.005 0.000 1.170 27 Y CA -0.147 57.956 58.100 0.006 0.000 1.078 27 Y CB 1.449 39.901 38.460 -0.014 0.000 1.341 27 Y HN 0.433 nan 8.280 nan 0.000 0.459 28 S N 4.244 119.971 115.700 0.045 0.000 2.528 28 S HA 0.234 4.704 4.470 -0.000 0.000 0.277 28 S C 1.222 175.949 174.600 0.213 0.000 1.297 28 S CA -0.255 58.001 58.200 0.092 0.000 1.052 28 S CB 0.089 63.295 63.200 0.010 0.000 0.917 28 S HN 0.664 nan 8.310 nan 0.000 0.492 29 I N 2.942 123.602 120.570 0.150 0.000 3.001 29 I HA 0.037 4.206 4.170 -0.000 0.000 0.268 29 I C 1.557 177.776 176.117 0.170 0.000 1.267 29 I CA 1.098 62.485 61.300 0.144 0.000 1.472 29 I CB -0.848 37.219 38.000 0.112 0.000 1.089 29 I HN 0.688 nan 8.210 nan 0.000 0.468 30 T N -2.380 112.271 114.554 0.162 0.000 3.169 30 T HA 0.257 4.607 4.350 -0.000 0.000 0.250 30 T C 0.581 175.416 174.700 0.226 0.000 1.111 30 T CA -0.304 61.903 62.100 0.179 0.000 1.010 30 T CB -0.315 68.624 68.868 0.118 0.000 0.984 30 T HN 0.256 nan 8.240 nan 0.000 0.537 31 S N 1.525 117.358 115.700 0.222 0.000 2.502 31 S HA 0.479 4.949 4.470 -0.000 0.000 0.304 31 S C -0.094 174.579 174.600 0.122 0.000 1.097 31 S CA -0.706 57.562 58.200 0.113 0.000 1.045 31 S CB 1.511 64.791 63.200 0.133 0.000 1.019 31 S HN 0.346 nan 8.310 nan 0.000 0.481 32 D N 0.196 120.334 120.400 -0.438 0.000 2.527 32 D HA -0.201 4.439 4.640 -0.000 0.000 0.160 32 D C -0.089 176.063 176.300 -0.246 0.000 1.646 32 D CA 1.992 55.721 54.000 -0.452 0.000 1.652 32 D CB -0.856 39.807 40.800 -0.229 0.000 1.337 32 D HN 0.488 nan 8.370 nan 0.000 0.432 33 F N 0.792 120.740 119.950 -0.004 0.000 2.408 33 F HA 0.620 5.147 4.527 -0.000 0.000 0.325 33 F C 1.223 177.103 175.800 0.135 0.000 1.082 33 F CA -0.074 57.947 58.000 0.036 0.000 1.032 33 F CB 1.069 40.011 39.000 -0.098 0.000 1.259 33 F HN -0.009 nan 8.300 nan 0.000 0.503 34 A N 1.142 124.150 122.820 0.314 0.000 2.717 34 A HA 0.764 5.084 4.320 -0.000 0.000 0.262 34 A C -0.733 176.860 177.584 0.015 0.000 1.483 34 A CA -0.494 51.625 52.037 0.136 0.000 0.889 34 A CB 0.691 19.707 19.000 0.027 0.000 1.604 34 A HN 0.796 nan 8.150 nan 0.000 0.523 35 N N -2.882 115.687 118.700 -0.218 0.000 3.452 35 N HA 0.136 4.876 4.740 -0.000 0.000 0.231 35 N C -2.288 173.112 175.510 -0.183 0.000 1.264 35 N CA -0.230 52.824 53.050 0.007 0.000 0.928 35 N CB 0.660 39.235 38.487 0.146 0.000 1.547 35 N HN 0.645 nan 8.380 nan 0.000 0.509 36 W N 1.524 122.883 121.300 0.099 0.000 2.529 36 W HA 0.715 5.375 4.660 -0.000 0.000 0.321 36 W C -0.114 176.383 176.519 -0.037 0.000 1.047 36 W CA -0.449 56.933 57.345 0.061 0.000 1.216 36 W CB 1.159 30.661 29.460 0.069 0.000 1.357 36 W HN 0.245 nan 8.180 nan 0.000 0.489 37 I N 3.975 124.692 120.570 0.246 0.000 2.582 37 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 37 I C -0.279 175.946 176.117 0.179 0.000 1.066 37 I CA -1.334 60.070 61.300 0.173 0.000 1.053 37 I CB 1.901 39.957 38.000 0.092 0.000 1.241 37 I HN 0.411 nan 8.210 nan 0.000 0.421 38 R N 4.297 124.780 120.500 -0.028 0.000 2.803 38 R HA 0.694 5.034 4.340 -0.000 0.000 0.276 38 R C -1.151 174.992 176.300 -0.262 0.000 0.978 38 R CA -0.959 54.926 56.100 -0.358 0.000 0.939 38 R CB 2.030 31.714 30.300 -1.026 0.000 1.179 38 R HN 0.562 nan 8.270 nan 0.000 0.472 39 Q N 2.149 121.779 119.800 -0.283 0.000 2.325 39 Q HA 0.350 4.690 4.340 -0.000 0.000 0.270 39 Q C -1.602 174.232 176.000 -0.276 0.000 1.020 39 Q CA -0.689 55.043 55.803 -0.119 0.000 0.785 39 Q CB 1.151 30.002 28.738 0.187 0.000 1.259 39 Q HN 0.537 nan 8.270 nan 0.000 0.452 40 F N 3.326 123.302 119.950 0.042 0.000 2.378 40 F HA 0.436 4.963 4.527 0.000 0.000 0.325 40 F C -1.679 174.155 175.800 0.057 0.000 1.097 40 F CA -2.491 55.533 58.000 0.040 0.000 1.079 40 F CB 0.200 39.222 39.000 0.037 0.000 1.240 40 F HN 0.506 nan 8.300 nan 0.000 0.519 41 P HA 0.091 nan 4.420 nan 0.000 0.249 41 P C 0.302 177.691 177.300 0.148 0.000 1.140 41 P CA 1.248 64.449 63.100 0.169 0.000 0.803 41 P CB -0.245 31.548 31.700 0.155 0.000 0.745 42 G N 3.249 112.121 108.800 0.120 0.000 2.165 42 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.144 42 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.144 42 G C 0.198 175.152 174.900 0.090 0.000 1.049 42 G CA -0.380 44.776 45.100 0.094 0.000 0.741 42 G HN 0.450 nan 8.290 nan 0.000 0.493 43 N N -0.768 117.987 118.700 0.093 0.000 2.725 43 N HA -0.168 4.571 4.740 -0.000 0.000 0.249 43 N C 0.208 175.788 175.510 0.117 0.000 1.103 43 N CA 1.918 55.019 53.050 0.084 0.000 0.707 43 N CB -0.736 37.785 38.487 0.056 0.000 1.043 43 N HN 0.920 nan 8.380 nan 0.000 0.553 44 K N 0.899 121.404 120.400 0.175 0.000 2.240 44 K HA 0.476 4.796 4.320 -0.000 0.000 0.271 44 K C -0.376 176.381 176.600 0.263 0.000 1.018 44 K CA -0.434 55.984 56.287 0.218 0.000 0.874 44 K CB 0.711 33.358 32.500 0.244 0.000 1.098 44 K HN 0.081 nan 8.250 nan 0.000 0.458 45 L N 3.643 124.995 121.223 0.216 0.000 2.307 45 L HA 0.413 4.752 4.340 -0.000 0.000 0.284 45 L C -0.268 176.749 176.870 0.246 0.000 1.023 45 L CA -0.514 54.453 54.840 0.213 0.000 0.810 45 L CB 1.660 43.844 42.059 0.209 0.000 1.231 45 L HN 0.695 nan 8.230 nan 0.000 0.423 46 E N 2.525 122.862 120.200 0.228 0.000 2.199 46 E HA 0.144 4.493 4.350 -0.000 0.000 0.265 46 E C -1.580 175.176 176.600 0.261 0.000 0.882 46 E CA -0.835 55.722 56.400 0.262 0.000 0.759 46 E CB 1.444 31.325 29.700 0.302 0.000 1.148 46 E HN 0.490 nan 8.360 nan 0.000 0.412 47 W N 6.950 128.329 121.300 0.131 0.000 2.368 47 W HA 0.135 4.795 4.660 -0.000 0.000 0.316 47 W C 0.172 176.774 176.519 0.138 0.000 1.375 47 W CA 0.036 57.455 57.345 0.123 0.000 1.261 47 W CB 0.599 30.125 29.460 0.109 0.000 1.298 47 W HN 0.719 nan 8.180 nan 0.000 0.539 48 M N 4.693 123.961 119.600 -0.554 0.000 2.412 48 M HA 0.335 4.815 4.480 -0.000 0.000 0.263 48 M C 1.090 176.789 176.300 -1.002 0.000 1.122 48 M CA 1.225 56.213 55.300 -0.520 0.000 1.179 48 M CB -0.089 32.427 32.600 -0.141 0.000 1.335 48 M HN 0.555 nan 8.290 nan 0.000 0.465 49 G N -0.575 107.456 108.800 -1.281 0.000 2.313 49 G HA2 0.391 4.351 3.960 -0.000 0.000 0.296 49 G HA3 0.391 4.351 3.960 -0.000 0.000 0.296 49 G C -2.269 172.566 174.900 -0.108 0.000 1.356 49 G CA -0.872 43.662 45.100 -0.942 0.000 0.833 49 G HN 0.257 nan 8.290 nan 0.000 0.552 50 Y N -1.377 119.053 120.300 0.218 0.000 2.638 50 Y HA 0.877 5.427 4.550 -0.000 0.000 0.339 50 Y C -0.870 175.121 175.900 0.151 0.000 1.084 50 Y CA -2.177 56.059 58.100 0.226 0.000 1.068 50 Y CB 1.743 40.405 38.460 0.338 0.000 1.294 50 Y HN 0.760 nan 8.280 nan 0.000 0.480 51 I N 3.356 124.134 120.570 0.348 0.000 2.498 51 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 51 I C -1.187 175.034 176.117 0.172 0.000 1.032 51 I CA -0.726 60.732 61.300 0.263 0.000 1.073 51 I CB 1.233 39.323 38.000 0.149 0.000 1.251 51 I HN 0.971 nan 8.210 nan 0.000 0.426 52 N N 5.408 124.204 118.700 0.159 0.000 2.495 52 N HA 0.094 4.834 4.740 -0.000 0.000 0.294 52 N C 0.647 176.092 175.510 -0.109 0.000 1.276 52 N CA 0.086 53.092 53.050 -0.074 0.000 0.973 52 N CB -0.065 38.156 38.487 -0.444 0.000 1.143 52 N HN 0.677 nan 8.380 nan 0.000 0.589 53 Y N -2.589 117.622 120.300 -0.148 0.000 2.403 53 Y HA 0.151 4.701 4.550 0.000 0.000 0.291 53 Y C 1.194 177.048 175.900 -0.076 0.000 1.143 53 Y CA 0.985 59.039 58.100 -0.076 0.000 1.257 53 Y CB -0.519 37.907 38.460 -0.056 0.000 0.984 53 Y HN 0.311 nan 8.280 nan 0.000 0.550 54 S N -0.379 114.949 115.700 -0.619 0.000 2.556 54 S HA 0.358 4.828 4.470 -0.000 0.000 0.216 54 S C 1.625 176.138 174.600 -0.146 0.000 0.970 54 S CA 0.384 58.359 58.200 -0.374 0.000 0.912 54 S CB 0.138 63.013 63.200 -0.543 0.000 0.790 54 S HN 0.929 nan 8.310 nan 0.000 0.504 55 G N 1.409 110.161 108.800 -0.080 0.000 2.176 55 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 55 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 55 G C -0.013 174.947 174.900 0.101 0.000 0.986 55 G CA -0.349 44.771 45.100 0.033 0.000 0.643 55 G HN 0.466 nan 8.290 nan 0.000 0.522 56 F N 3.347 123.243 119.950 -0.091 0.000 2.471 56 F HA 0.574 5.101 4.527 -0.000 0.000 0.353 56 F C 1.016 176.913 175.800 0.162 0.000 1.113 56 F CA 0.684 58.687 58.000 0.005 0.000 1.262 56 F CB 1.074 40.032 39.000 -0.071 0.000 1.146 56 F HN 0.340 nan 8.300 nan 0.000 0.578 57 T N 1.646 116.000 114.554 -0.333 0.000 2.930 57 T HA 0.704 5.054 4.350 -0.000 0.000 0.290 57 T C -0.737 173.634 174.700 -0.548 0.000 1.052 57 T CA -0.876 61.083 62.100 -0.236 0.000 1.017 57 T CB 1.593 70.403 68.868 -0.097 0.000 1.137 57 T HN 0.711 nan 8.240 nan 0.000 0.511 58 S N 0.537 115.870 115.700 -0.611 0.000 2.535 58 S HA 0.553 5.023 4.470 -0.000 0.000 0.272 58 S C -1.631 172.785 174.600 -0.306 0.000 1.149 58 S CA -0.838 57.055 58.200 -0.512 0.000 0.888 58 S CB 0.890 63.720 63.200 -0.616 0.000 1.110 58 S HN 1.207 nan 8.310 nan 0.000 0.463 59 H N 2.022 120.969 119.070 -0.205 0.000 2.985 59 H HA 0.513 5.069 4.556 -0.000 0.000 0.360 59 H C -0.947 174.275 175.328 -0.177 0.000 1.221 59 H CA -0.935 54.905 56.048 -0.346 0.000 1.121 59 H CB 0.912 30.514 29.762 -0.267 0.000 1.854 59 H HN 0.537 nan 8.280 nan 0.000 0.551 60 N N 1.438 120.047 118.700 -0.153 0.000 2.468 60 N HA 0.042 4.782 4.740 -0.000 0.000 0.265 60 N C -1.770 173.822 175.510 0.137 0.000 1.199 60 N CA -1.437 51.666 53.050 0.089 0.000 0.928 60 N CB 1.044 39.569 38.487 0.062 0.000 1.059 60 N HN 0.424 nan 8.380 nan 0.000 0.467 61 P HA -0.127 nan 4.420 nan 0.000 0.221 61 P C 1.154 178.514 177.300 0.100 0.000 1.145 61 P CA 1.114 64.270 63.100 0.094 0.000 0.795 61 P CB 0.137 31.877 31.700 0.066 0.000 0.775 62 S N -1.046 114.717 115.700 0.105 0.000 2.469 62 S HA -0.103 4.367 4.470 -0.000 0.000 0.238 62 S C 1.395 176.042 174.600 0.079 0.000 0.998 62 S CA 1.024 59.278 58.200 0.090 0.000 0.957 62 S CB -1.230 62.033 63.200 0.105 0.000 0.764 62 S HN 0.176 nan 8.310 nan 0.000 0.514 63 L N 0.552 121.825 121.223 0.083 0.000 2.818 63 L HA 0.353 4.693 4.340 -0.000 0.000 0.243 63 L C 0.677 177.566 176.870 0.033 0.000 1.185 63 L CA -0.461 54.405 54.840 0.043 0.000 0.988 63 L CB -0.120 41.938 42.059 -0.002 0.000 1.292 63 L HN 0.183 nan 8.230 nan 0.000 0.519 64 K N 1.471 121.919 120.400 0.080 0.000 2.530 64 K HA -0.119 4.200 4.320 -0.000 0.000 0.280 64 K C 1.319 177.937 176.600 0.031 0.000 1.004 64 K CA 1.065 57.408 56.287 0.094 0.000 1.071 64 K CB 0.364 32.913 32.500 0.081 0.000 0.876 64 K HN 0.333 nan 8.250 nan 0.000 0.487 65 S N 2.271 117.984 115.700 0.020 0.000 2.675 65 S HA -0.286 4.184 4.470 -0.000 0.000 0.258 65 S C 0.776 175.332 174.600 -0.074 0.000 1.282 65 S CA 1.556 59.743 58.200 -0.020 0.000 1.471 65 S CB -1.353 61.845 63.200 -0.004 0.000 1.848 65 S HN 0.904 nan 8.310 nan 0.000 0.655 66 R N 0.332 120.774 120.500 -0.096 0.000 2.290 66 R HA 0.528 4.868 4.340 -0.000 0.000 0.197 66 R C 0.917 177.122 176.300 -0.159 0.000 0.913 66 R CA 0.790 56.829 56.100 -0.101 0.000 1.040 66 R CB 0.300 30.561 30.300 -0.064 0.000 0.992 66 R HN 0.712 nan 8.270 nan 0.000 0.500 67 I N 0.863 121.275 120.570 -0.263 0.000 2.441 67 I HA 0.232 4.402 4.170 -0.000 0.000 0.295 67 I C -1.057 174.866 176.117 -0.323 0.000 0.994 67 I CA -0.435 60.680 61.300 -0.309 0.000 1.144 67 I CB 1.883 39.661 38.000 -0.371 0.000 1.314 67 I HN -0.118 nan 8.210 nan 0.000 0.445 68 S N 7.710 123.285 115.700 -0.209 0.000 2.557 68 S HA 0.615 5.085 4.470 -0.000 0.000 0.291 68 S C -0.658 173.909 174.600 -0.054 0.000 1.116 68 S CA -0.507 57.617 58.200 -0.127 0.000 0.992 68 S CB 1.548 64.697 63.200 -0.084 0.000 1.028 68 S HN 0.431 nan 8.310 nan 0.000 0.484 69 I N 3.214 123.803 120.570 0.032 0.000 2.406 69 I HA 0.518 4.688 4.170 -0.000 0.000 0.290 69 I C 0.300 176.550 176.117 0.221 0.000 0.999 69 I CA -0.314 61.096 61.300 0.184 0.000 1.124 69 I CB 1.957 40.107 38.000 0.251 0.000 1.289 69 I HN 0.726 nan 8.210 nan 0.000 0.441 70 T N 3.153 117.909 114.554 0.336 0.000 2.804 70 T HA 0.805 5.154 4.350 -0.000 0.000 0.290 70 T C -0.606 174.397 174.700 0.505 0.000 1.099 70 T CA -1.033 61.263 62.100 0.327 0.000 1.011 70 T CB 2.433 71.436 68.868 0.224 0.000 1.291 70 T HN 0.776 nan 8.240 nan 0.000 0.523 71 R N -0.431 120.337 120.500 0.446 0.000 2.764 71 R HA 0.720 5.060 4.340 -0.000 0.000 0.270 71 R C -2.122 174.458 176.300 0.467 0.000 1.014 71 R CA -0.889 55.491 56.100 0.467 0.000 0.904 71 R CB 1.623 32.089 30.300 0.278 0.000 1.236 71 R HN 0.627 nan 8.270 nan 0.000 0.466 72 D N 1.220 121.900 120.400 0.466 0.000 2.473 72 D HA 0.112 4.752 4.640 -0.000 0.000 0.253 72 D C 0.423 176.845 176.300 0.203 0.000 1.233 72 D CA -0.357 53.839 54.000 0.326 0.000 0.908 72 D CB 2.116 43.155 40.800 0.398 0.000 1.170 72 D HN 0.701 nan 8.370 nan 0.000 0.558 73 T N -0.257 114.386 114.554 0.147 0.000 2.951 73 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 73 T C 1.848 176.603 174.700 0.091 0.000 1.073 73 T CA 1.280 63.447 62.100 0.111 0.000 1.134 73 T CB -0.112 68.812 68.868 0.092 0.000 0.884 73 T HN 0.260 nan 8.240 nan 0.000 0.479 74 S N 1.787 117.540 115.700 0.089 0.000 2.419 74 S HA -0.028 4.442 4.470 -0.000 0.000 0.233 74 S C 1.834 176.477 174.600 0.072 0.000 1.016 74 S CA 0.577 58.819 58.200 0.070 0.000 0.974 74 S CB -0.431 62.805 63.200 0.061 0.000 0.786 74 S HN 0.634 nan 8.310 nan 0.000 0.492 75 K N 0.390 120.847 120.400 0.095 0.000 2.353 75 K HA 0.251 4.571 4.320 -0.000 0.000 0.195 75 K C 0.085 176.724 176.600 0.064 0.000 1.031 75 K CA 0.148 56.486 56.287 0.086 0.000 1.079 75 K CB 0.010 32.589 32.500 0.131 0.000 0.857 75 K HN 0.329 nan 8.250 nan 0.000 0.535 76 N N 2.441 121.184 118.700 0.071 0.000 2.740 76 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 76 N C -1.417 174.110 175.510 0.029 0.000 1.062 76 N CA 0.786 53.872 53.050 0.060 0.000 0.704 76 N CB -0.724 37.791 38.487 0.047 0.000 0.968 76 N HN 0.313 nan 8.380 nan 0.000 0.547 77 Q N -0.260 119.538 119.800 -0.004 0.000 2.413 77 Q HA 0.682 5.022 4.340 -0.000 0.000 0.276 77 Q C -0.583 175.240 176.000 -0.295 0.000 1.099 77 Q CA -0.956 54.707 55.803 -0.232 0.000 0.814 77 Q CB 1.556 30.061 28.738 -0.389 0.000 1.379 77 Q HN 0.305 nan 8.270 nan 0.000 0.436 78 F N -1.124 118.462 119.950 -0.607 0.000 2.620 78 F HA 0.856 5.383 4.527 -0.000 0.000 0.320 78 F C -1.476 174.022 175.800 -0.504 0.000 1.069 78 F CA -1.204 56.524 58.000 -0.452 0.000 0.953 78 F CB 1.141 40.092 39.000 -0.081 0.000 1.322 78 F HN 0.366 nan 8.300 nan 0.000 0.479 79 F N 1.233 121.477 119.950 0.490 0.000 2.613 79 F HA 0.704 5.231 4.527 -0.000 0.000 0.314 79 F C -1.244 174.666 175.800 0.183 0.000 1.075 79 F CA -1.056 57.114 58.000 0.284 0.000 0.945 79 F CB 2.150 41.206 39.000 0.093 0.000 1.310 79 F HN 0.615 nan 8.300 nan 0.000 0.467 80 L N 2.168 123.266 121.223 -0.209 0.000 2.385 80 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 80 L C -1.000 175.643 176.870 -0.378 0.000 0.990 80 L CA -0.175 54.282 54.840 -0.638 0.000 0.821 80 L CB 1.761 42.813 42.059 -1.679 0.000 1.279 80 L HN 0.733 nan 8.230 nan 0.000 0.412 81 Q N 3.851 123.493 119.800 -0.263 0.000 2.387 81 Q HA 0.903 5.243 4.340 -0.000 0.000 0.273 81 Q C -1.719 174.147 176.000 -0.225 0.000 1.089 81 Q CA -0.713 54.955 55.803 -0.225 0.000 0.824 81 Q CB 2.532 31.177 28.738 -0.154 0.000 1.367 81 Q HN 0.779 nan 8.270 nan 0.000 0.443 82 V N -1.622 118.284 119.914 -0.013 0.000 3.121 82 V HA 0.647 4.767 4.120 -0.000 0.000 0.263 82 V C -1.027 175.081 176.094 0.023 0.000 1.795 82 V CA -0.318 61.986 62.300 0.008 0.000 0.979 82 V CB 1.023 32.844 31.823 -0.003 0.000 1.335 82 V HN 0.982 nan 8.190 nan 0.000 0.462 83 T N -2.111 112.470 114.554 0.046 0.000 2.831 83 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 83 T C 1.181 175.925 174.700 0.074 0.000 1.070 83 T CA 0.171 62.300 62.100 0.048 0.000 1.010 83 T CB 1.366 70.258 68.868 0.040 0.000 1.264 83 T HN 2.162 nan 8.240 nan 0.000 0.532 84 T N -1.235 113.361 114.554 0.070 0.000 2.897 84 T HA -0.085 4.265 4.350 -0.000 0.000 0.271 84 T C 1.261 176.030 174.700 0.115 0.000 1.084 84 T CA 1.075 63.230 62.100 0.091 0.000 1.123 84 T CB -0.564 68.348 68.868 0.073 0.000 0.865 84 T HN 0.623 nan 8.240 nan 0.000 0.496 85 E N 1.573 121.832 120.200 0.098 0.000 2.472 85 E HA -0.036 4.313 4.350 -0.000 0.000 0.200 85 E C 1.110 177.853 176.600 0.237 0.000 1.046 85 E CA 0.546 57.011 56.400 0.108 0.000 0.871 85 E CB -0.224 29.497 29.700 0.036 0.000 0.806 85 E HN 0.680 nan 8.360 nan 0.000 0.533 86 D N 0.366 120.907 120.400 0.236 0.000 2.349 86 D HA 0.005 4.645 4.640 -0.000 0.000 0.214 86 D C -0.064 176.434 176.300 0.329 0.000 1.063 86 D CA 0.163 54.355 54.000 0.318 0.000 0.847 86 D CB 0.308 41.239 40.800 0.217 0.000 0.933 86 D HN -0.062 nan 8.370 nan 0.000 0.513 87 T N 1.637 116.354 114.554 0.272 0.000 2.829 87 T HA 0.400 4.750 4.350 -0.000 0.000 0.293 87 T C 0.187 175.022 174.700 0.226 0.000 0.970 87 T CA 0.117 62.360 62.100 0.238 0.000 1.168 87 T CB 0.793 69.780 68.868 0.198 0.000 0.911 87 T HN 0.142 nan 8.240 nan 0.000 0.535 88 A N 3.273 126.186 122.820 0.156 0.000 2.567 88 A HA 0.620 4.940 4.320 -0.000 0.000 0.291 88 A C -0.285 177.250 177.584 -0.081 0.000 1.048 88 A CA -0.988 50.967 52.037 -0.137 0.000 0.661 88 A CB 0.966 19.537 19.000 -0.715 0.000 1.288 88 A HN 0.538 nan 8.150 nan 0.000 0.424 89 T N 1.721 116.153 114.554 -0.203 0.000 2.749 89 T HA 0.518 4.868 4.350 -0.000 0.000 0.295 89 T C -1.144 173.322 174.700 -0.389 0.000 0.936 89 T CA 0.749 62.722 62.100 -0.211 0.000 1.060 89 T CB -0.308 68.420 68.868 -0.235 0.000 0.904 89 T HN 0.315 nan 8.240 nan 0.000 0.500 90 Y N 2.596 122.737 120.300 -0.266 0.000 2.328 90 Y HA 0.457 5.007 4.550 -0.000 0.000 0.337 90 Y C -0.312 175.527 175.900 -0.100 0.000 1.008 90 Y CA -0.952 57.088 58.100 -0.100 0.000 1.129 90 Y CB 0.773 39.206 38.460 -0.045 0.000 1.185 90 Y HN 0.567 nan 8.280 nan 0.000 0.476 91 Y N 1.784 122.283 120.300 0.332 0.000 2.429 91 Y HA 0.507 5.057 4.550 -0.000 0.000 0.342 91 Y C 0.149 176.114 175.900 0.108 0.000 1.004 91 Y CA -1.463 56.797 58.100 0.267 0.000 1.075 91 Y CB 1.222 39.887 38.460 0.342 0.000 1.214 91 Y HN 0.687 nan 8.280 nan 0.000 0.455 92 c N 0.835 119.420 118.600 -0.026 0.000 2.370 92 c HA 0.990 5.560 4.570 -0.000 0.000 0.354 92 c C 0.050 173.955 174.090 -0.307 0.000 1.218 92 c CA -0.838 55.178 56.329 -0.521 0.000 2.154 92 c CB 0.060 41.952 42.510 -1.030 0.000 2.391 92 c HN 1.000 nan 8.230 nan 0.000 0.540 93 A N 1.729 124.313 122.820 -0.392 0.000 2.456 93 A HA 0.772 5.092 4.320 -0.000 0.000 0.288 93 A C -0.282 177.101 177.584 -0.335 0.000 1.042 93 A CA 0.262 51.964 52.037 -0.558 0.000 0.738 93 A CB 0.616 18.803 19.000 -1.354 0.000 1.266 93 A HN 1.872 nan 8.150 nan 0.000 0.407 94 G N 0.897 109.553 108.800 -0.241 0.000 2.343 94 G HA2 0.596 4.556 3.960 -0.000 0.000 0.319 94 G HA3 0.596 4.556 3.960 -0.000 0.000 0.319 94 G C -1.103 173.879 174.900 0.136 0.000 1.126 94 G CA -0.288 44.733 45.100 -0.131 0.000 0.889 94 G HN 0.553 nan 8.290 nan 0.000 0.457 95 L N 1.381 122.758 121.223 0.257 0.000 2.381 95 L HA 0.442 4.782 4.340 -0.000 0.000 0.268 95 L C 0.261 177.200 176.870 0.115 0.000 0.997 95 L CA -0.617 54.339 54.840 0.194 0.000 0.818 95 L CB 2.144 44.234 42.059 0.052 0.000 1.310 95 L HN 0.400 nan 8.230 nan 0.000 0.416 96 L N 2.415 123.537 121.223 -0.168 0.000 2.490 96 L HA -0.069 4.271 4.340 -0.000 0.000 0.274 96 L C 1.095 177.926 176.870 -0.065 0.000 1.201 96 L CA 0.296 54.912 54.840 -0.374 0.000 0.869 96 L CB 0.545 42.382 42.059 -0.370 0.000 1.123 96 L HN 0.786 nan 8.230 nan 0.000 0.484 97 W N 2.565 123.760 121.300 -0.175 0.000 2.363 97 W HA -0.261 4.399 4.660 -0.000 0.000 0.296 97 W C 1.924 178.424 176.519 -0.031 0.000 1.212 97 W CA 1.404 58.712 57.345 -0.063 0.000 1.260 97 W CB -0.015 29.496 29.460 0.086 0.000 1.131 97 W HN 0.680 nan 8.180 nan 0.000 0.530 98 Y N 2.008 122.295 120.300 -0.023 0.000 2.314 98 Y HA -0.217 4.333 4.550 0.000 0.000 0.293 98 Y C 1.769 177.575 175.900 -0.157 0.000 1.129 98 Y CA 2.854 60.906 58.100 -0.081 0.000 1.201 98 Y CB -0.212 38.219 38.460 -0.048 0.000 0.999 98 Y HN 0.126 nan 8.280 nan 0.000 0.541 99 D N -2.850 117.482 120.400 -0.114 0.000 2.757 99 D HA 0.250 4.890 4.640 -0.000 0.000 0.142 99 D C 0.928 177.146 176.300 -0.136 0.000 1.491 99 D CA 0.661 54.557 54.000 -0.173 0.000 1.531 99 D CB -0.641 40.141 40.800 -0.030 0.000 1.709 99 D HN 0.172 nan 8.370 nan 0.000 0.246 100 A N 0.506 123.353 122.820 0.045 0.000 3.061 100 A HA 0.192 4.512 4.320 -0.000 0.000 0.244 100 A C 1.054 178.744 177.584 0.178 0.000 1.357 100 A CA 0.898 52.994 52.037 0.098 0.000 0.889 100 A CB -2.421 16.629 19.000 0.085 0.000 1.092 100 A HN 1.114 nan 8.150 nan 0.000 0.694 101 G N -0.165 108.735 108.800 0.166 0.000 2.305 101 G HA2 0.487 4.447 3.960 -0.000 0.000 0.243 101 G HA3 0.487 4.447 3.960 -0.000 0.000 0.243 101 G C 0.084 175.144 174.900 0.266 0.000 1.288 101 G CA 0.972 46.206 45.100 0.224 0.000 0.901 101 G HN 1.609 nan 8.290 nan 0.000 0.516 102 S N 1.946 117.776 115.700 0.218 0.000 2.733 102 S HA 0.572 5.042 4.470 -0.000 0.000 0.294 102 S C -1.220 173.502 174.600 0.203 0.000 1.149 102 S CA -0.744 57.574 58.200 0.196 0.000 1.034 102 S CB 0.441 63.658 63.200 0.028 0.000 1.015 102 S HN 0.500 nan 8.310 nan 0.000 0.486 103 W N 2.510 123.793 121.300 -0.028 0.000 2.639 103 W HA 0.692 5.352 4.660 -0.000 0.000 0.347 103 W C 0.871 177.406 176.519 0.027 0.000 1.067 103 W CA -0.738 56.602 57.345 -0.010 0.000 1.218 103 W CB 0.577 29.998 29.460 -0.064 0.000 1.393 103 W HN 0.793 nan 8.180 nan 0.000 0.557 104 G N 1.232 110.203 108.800 0.286 0.000 2.653 104 G HA2 0.158 4.118 3.960 -0.000 0.000 0.265 104 G HA3 0.158 4.118 3.960 -0.000 0.000 0.265 104 G C 0.770 175.865 174.900 0.324 0.000 1.237 104 G CA -0.314 44.915 45.100 0.215 0.000 0.946 104 G HN 0.525 nan 8.290 nan 0.000 0.522 105 Q N -0.299 119.624 119.800 0.204 0.000 2.369 105 Q HA 0.188 4.528 4.340 -0.000 0.000 0.206 105 Q C 0.888 177.020 176.000 0.220 0.000 0.963 105 Q CA 1.119 57.041 55.803 0.198 0.000 0.894 105 Q CB -0.560 28.234 28.738 0.094 0.000 0.965 105 Q HN 1.899 nan 8.270 nan 0.000 0.475 106 G N 0.093 108.973 108.800 0.132 0.000 2.719 106 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 106 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 106 G C -1.103 173.709 174.900 -0.147 0.000 1.201 106 G CA -0.128 44.799 45.100 -0.288 0.000 0.768 106 G HN 0.358 nan 8.290 nan 0.000 0.629 107 T N 1.119 115.588 114.554 -0.142 0.000 2.879 107 T HA 0.552 4.902 4.350 -0.000 0.000 0.290 107 T C -0.112 174.564 174.700 -0.040 0.000 0.993 107 T CA -0.463 61.600 62.100 -0.061 0.000 0.975 107 T CB 1.129 69.984 68.868 -0.021 0.000 0.981 107 T HN 1.459 nan 8.240 nan 0.000 0.439 108 L N 6.508 127.703 121.223 -0.047 0.000 2.410 108 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 108 L C -0.823 176.045 176.870 -0.003 0.000 1.152 108 L CA 0.286 55.117 54.840 -0.014 0.000 0.855 108 L CB 0.690 42.724 42.059 -0.042 0.000 1.129 108 L HN 0.452 nan 8.230 nan 0.000 0.463 109 V N 4.478 124.432 119.914 0.067 0.000 2.409 109 V HA 0.424 4.544 4.120 -0.000 0.000 0.291 109 V C 0.056 176.182 176.094 0.054 0.000 1.020 109 V CA -0.564 61.732 62.300 -0.008 0.000 0.848 109 V CB 1.552 33.265 31.823 -0.183 0.000 0.990 109 V HN 0.843 nan 8.190 nan 0.000 0.430 110 T N 4.575 119.141 114.554 0.019 0.000 2.749 110 T HA 0.458 4.808 4.350 -0.000 0.000 0.287 110 T C -0.151 174.600 174.700 0.084 0.000 0.970 110 T CA -0.300 61.842 62.100 0.069 0.000 0.980 110 T CB 1.432 70.319 68.868 0.031 0.000 0.924 110 T HN 0.342 nan 8.240 nan 0.000 0.456 111 V N 3.771 123.753 119.914 0.113 0.000 2.318 111 V HA 0.682 4.802 4.120 -0.000 0.000 0.271 111 V C 0.185 176.357 176.094 0.129 0.000 1.030 111 V CA -0.241 62.117 62.300 0.097 0.000 0.844 111 V CB 0.786 32.659 31.823 0.083 0.000 1.015 111 V HN 0.938 nan 8.190 nan 0.000 0.460 112 S N 3.452 119.237 115.700 0.142 0.000 2.543 112 S HA 0.633 5.103 4.470 -0.000 0.000 0.274 112 S C 0.479 175.148 174.600 0.115 0.000 1.149 112 S CA 0.232 58.524 58.200 0.154 0.000 0.866 112 S CB 1.928 65.314 63.200 0.311 0.000 1.111 112 S HN 0.879 nan 8.310 nan 0.000 0.457 113 A N 2.032 124.882 122.820 0.051 0.000 2.208 113 A HA 0.666 4.986 4.320 -0.000 0.000 0.209 113 A C 1.109 178.686 177.584 -0.011 0.000 1.161 113 A CA 0.765 52.814 52.037 0.020 0.000 0.782 113 A CB -0.742 18.256 19.000 -0.005 0.000 0.816 113 A HN 1.328 nan 8.150 nan 0.000 0.477 114 A N 0.835 123.613 122.820 -0.070 0.000 2.366 114 A HA 0.472 4.792 4.320 -0.000 0.000 0.249 114 A C 0.451 177.982 177.584 -0.088 0.000 1.084 114 A CA -0.272 51.612 52.037 -0.255 0.000 0.794 114 A CB 0.077 18.608 19.000 -0.781 0.000 1.034 114 A HN 0.574 nan 8.150 nan 0.000 0.491 115 K N 0.962 121.308 120.400 -0.089 0.000 2.218 115 K HA 0.394 4.714 4.320 -0.000 0.000 0.276 115 K C -0.520 176.232 176.600 0.254 0.000 1.022 115 K CA -0.246 56.086 56.287 0.075 0.000 0.946 115 K CB 0.439 32.960 32.500 0.035 0.000 1.000 115 K HN 0.420 nan 8.250 nan 0.000 0.468 116 T N 2.779 117.511 114.554 0.296 0.000 2.908 116 T HA 0.055 4.405 4.350 -0.000 0.000 0.301 116 T C -0.453 174.412 174.700 0.274 0.000 1.019 116 T CA 0.159 62.463 62.100 0.339 0.000 1.152 116 T CB 0.302 69.295 68.868 0.208 0.000 0.966 116 T HN 0.636 nan 8.240 nan 0.000 0.540 117 T N 2.579 117.334 114.554 0.336 0.000 2.991 117 T HA 0.596 4.946 4.350 -0.000 0.000 0.303 117 T C -0.063 174.766 174.700 0.215 0.000 1.015 117 T CA -0.714 61.524 62.100 0.229 0.000 1.007 117 T CB 1.482 70.459 68.868 0.183 0.000 1.034 117 T HN 0.750 nan 8.240 nan 0.000 0.446 118 A N 4.980 127.896 122.820 0.162 0.000 2.371 118 A HA 0.729 5.049 4.320 -0.000 0.000 0.257 118 A C -2.155 175.435 177.584 0.010 0.000 1.089 118 A CA -1.278 50.826 52.037 0.112 0.000 0.794 118 A CB -0.172 18.893 19.000 0.108 0.000 1.029 118 A HN 0.546 nan 8.150 nan 0.000 0.488 119 P HA 0.267 nan 4.420 nan 0.000 0.276 119 P C -0.585 176.648 177.300 -0.111 0.000 1.244 119 P CA -0.279 62.781 63.100 -0.067 0.000 0.801 119 P CB 1.034 32.618 31.700 -0.194 0.000 1.006 120 S N 0.062 115.658 115.700 -0.173 0.000 2.508 120 S HA 0.395 4.864 4.470 -0.000 0.000 0.284 120 S C -0.124 174.121 174.600 -0.591 0.000 1.192 120 S CA -0.603 57.362 58.200 -0.392 0.000 1.070 120 S CB 0.824 63.731 63.200 -0.488 0.000 1.004 120 S HN 0.204 nan 8.310 nan 0.000 0.493 121 V N 4.331 123.918 119.914 -0.546 0.000 2.378 121 V HA 0.392 4.512 4.120 -0.000 0.000 0.288 121 V C -1.414 174.475 176.094 -0.342 0.000 1.016 121 V CA -0.652 61.418 62.300 -0.383 0.000 0.840 121 V CB 0.411 32.105 31.823 -0.215 0.000 0.994 121 V HN 0.767 nan 8.190 nan 0.000 0.431 122 Y N 6.333 126.649 120.300 0.026 0.000 2.360 122 Y HA 0.564 5.114 4.550 -0.000 0.000 0.337 122 Y C -2.110 173.825 175.900 0.059 0.000 1.039 122 Y CA -3.290 54.835 58.100 0.042 0.000 1.109 122 Y CB 1.740 40.227 38.460 0.046 0.000 1.201 122 Y HN 0.405 nan 8.280 nan 0.000 0.458 123 P HA 0.249 nan 4.420 nan 0.000 0.284 123 P C -0.934 176.473 177.300 0.177 0.000 1.253 123 P CA -0.213 63.003 63.100 0.194 0.000 0.800 123 P CB 1.420 33.226 31.700 0.177 0.000 0.961 124 L N 2.536 123.861 121.223 0.170 0.000 2.321 124 L HA 0.522 4.861 4.340 -0.000 0.000 0.272 124 L C 0.637 177.555 176.870 0.080 0.000 1.050 124 L CA -0.732 54.179 54.840 0.120 0.000 0.893 124 L CB 0.917 43.048 42.059 0.119 0.000 1.272 124 L HN 0.355 nan 8.230 nan 0.000 0.435 125 A N 5.258 128.129 122.820 0.085 0.000 2.301 125 A HA 0.789 5.109 4.320 -0.000 0.000 0.312 125 A C -2.223 175.393 177.584 0.054 0.000 1.182 125 A CA -1.307 50.782 52.037 0.087 0.000 0.826 125 A CB 0.265 19.369 19.000 0.174 0.000 1.134 125 A HN 0.391 nan 8.150 nan 0.000 0.501 126 P HA 0.277 nan 4.420 nan 0.000 0.272 126 P C 0.126 177.469 177.300 0.072 0.000 1.223 126 P CA -0.121 62.986 63.100 0.011 0.000 0.784 126 P CB 0.720 32.395 31.700 -0.043 0.000 0.923 127 V N 0.175 120.119 119.914 0.049 0.000 2.811 127 V HA 0.043 4.163 4.120 -0.000 0.000 0.302 127 V C 1.571 177.705 176.094 0.066 0.000 1.063 127 V CA -0.311 62.022 62.300 0.055 0.000 1.088 127 V CB -0.246 31.598 31.823 0.034 0.000 0.982 127 V HN 0.696 nan 8.190 nan 0.000 0.485 128 C N 3.530 122.870 119.300 0.067 0.000 2.391 128 C HA -0.103 4.356 4.460 -0.000 0.000 0.276 128 C C 2.703 177.726 174.990 0.056 0.000 1.217 128 C CA 2.002 61.061 59.018 0.068 0.000 1.766 128 C CB -1.748 26.021 27.740 0.049 0.000 2.046 128 C HN 1.179 nan 8.230 nan 0.000 0.475 129 G N -1.186 107.639 108.800 0.041 0.000 2.534 129 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.217 129 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.217 129 G C 0.368 175.287 174.900 0.031 0.000 1.128 129 G CA 0.638 45.757 45.100 0.031 0.000 0.784 129 G HN 0.472 nan 8.290 nan 0.000 0.542 134 T N -0.644 113.941 114.554 0.051 0.000 3.069 134 T HA 0.556 4.906 4.350 -0.000 0.000 0.252 134 T C 1.180 175.899 174.700 0.032 0.000 1.053 134 T CA 0.394 62.518 62.100 0.040 0.000 0.964 134 T CB 0.247 69.134 68.868 0.031 0.000 1.005 134 T HN 0.646 nan 8.240 nan 0.000 0.532 135 G N 1.139 109.957 108.800 0.030 0.000 2.532 135 G HA2 0.429 4.389 3.960 -0.000 0.000 0.291 135 G HA3 0.429 4.389 3.960 -0.000 0.000 0.291 135 G C 0.987 175.900 174.900 0.022 0.000 1.349 135 G CA -0.039 45.074 45.100 0.021 0.000 1.038 135 G HN 0.310 nan 8.290 nan 0.000 0.518 136 S N -1.669 114.039 115.700 0.014 0.000 2.470 136 S HA 0.195 4.665 4.470 -0.000 0.000 0.225 136 S C 1.008 175.615 174.600 0.011 0.000 1.006 136 S CA 0.443 58.651 58.200 0.014 0.000 0.934 136 S CB 0.053 63.259 63.200 0.010 0.000 0.778 136 S HN 0.335 nan 8.310 nan 0.000 0.517 137 S N 0.194 115.895 115.700 0.003 0.000 2.648 137 S HA 0.779 5.249 4.470 -0.000 0.000 0.305 137 S C -1.085 173.504 174.600 -0.020 0.000 1.094 137 S CA -0.640 57.553 58.200 -0.012 0.000 0.983 137 S CB 2.023 65.209 63.200 -0.024 0.000 1.101 137 S HN 0.302 nan 8.310 nan 0.000 0.514 138 V N 1.532 121.413 119.914 -0.054 0.000 2.841 138 V HA 0.655 4.775 4.120 -0.000 0.000 0.310 138 V C -1.023 174.967 176.094 -0.173 0.000 1.090 138 V CA -0.201 62.046 62.300 -0.089 0.000 0.930 138 V CB 2.312 34.095 31.823 -0.067 0.000 1.014 138 V HN 0.927 nan 8.190 nan 0.000 0.425 139 T N 7.428 121.881 114.554 -0.168 0.000 2.824 139 T HA 0.778 5.128 4.350 -0.000 0.000 0.280 139 T C -0.744 173.801 174.700 -0.259 0.000 0.995 139 T CA -0.159 61.824 62.100 -0.194 0.000 1.009 139 T CB 1.244 70.055 68.868 -0.095 0.000 0.955 139 T HN 0.466 nan 8.240 nan 0.000 0.452 140 L N 1.467 122.488 121.223 -0.337 0.000 2.257 140 L HA 0.992 5.331 4.340 -0.000 0.000 0.257 140 L C 0.641 177.407 176.870 -0.174 0.000 1.033 140 L CA -0.534 54.115 54.840 -0.319 0.000 0.835 140 L CB 1.845 43.599 42.059 -0.509 0.000 1.398 140 L HN 0.859 nan 8.230 nan 0.000 0.429 141 G N -1.578 107.243 108.800 0.036 0.000 2.606 141 G HA2 0.597 4.557 3.960 -0.000 0.000 0.300 141 G HA3 0.597 4.557 3.960 -0.000 0.000 0.300 141 G C -2.219 172.953 174.900 0.454 0.000 1.360 141 G CA -0.406 44.858 45.100 0.274 0.000 0.783 141 G HN 0.619 nan 8.290 nan 0.000 0.484 142 c N -0.677 118.172 118.600 0.415 0.000 2.782 142 c HA 0.709 5.279 4.570 -0.000 0.000 0.328 142 c C -1.035 173.159 174.090 0.173 0.000 1.145 142 c CA -0.553 55.911 56.329 0.226 0.000 1.358 142 c CB 0.969 43.477 42.510 -0.004 0.000 1.841 142 c HN 0.820 nan 8.230 nan 0.000 0.477 143 L N 4.429 125.743 121.223 0.151 0.000 2.319 143 L HA 0.751 5.091 4.340 -0.000 0.000 0.281 143 L C -0.810 176.114 176.870 0.090 0.000 1.005 143 L CA 0.016 54.952 54.840 0.161 0.000 0.828 143 L CB 1.450 43.644 42.059 0.226 0.000 1.227 143 L HN 0.489 nan 8.230 nan 0.000 0.415 144 V N 5.509 125.471 119.914 0.081 0.000 2.311 144 V HA 0.458 4.578 4.120 -0.000 0.000 0.275 144 V C -0.025 176.168 176.094 0.164 0.000 1.022 144 V CA -0.591 61.724 62.300 0.026 0.000 0.830 144 V CB 0.897 32.698 31.823 -0.037 0.000 1.012 144 V HN 0.751 nan 8.190 nan 0.000 0.452 145 K N 3.247 123.698 120.400 0.085 0.000 2.259 145 K HA 0.670 4.990 4.320 -0.000 0.000 0.252 145 K C 0.619 177.307 176.600 0.146 0.000 0.936 145 K CA 0.150 56.533 56.287 0.159 0.000 0.810 145 K CB 1.736 34.361 32.500 0.208 0.000 1.143 145 K HN 0.860 nan 8.250 nan 0.000 0.427 146 G N 2.889 111.763 108.800 0.124 0.000 2.204 146 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 146 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 146 G C -0.851 174.118 174.900 0.115 0.000 1.062 146 G CA 0.715 45.864 45.100 0.081 0.000 0.798 146 G HN 0.634 nan 8.290 nan 0.000 0.496 147 Y N -2.009 118.316 120.300 0.041 0.000 2.567 147 Y HA 0.894 5.444 4.550 0.000 0.000 0.333 147 Y C -0.484 175.562 175.900 0.244 0.000 1.106 147 Y CA -3.189 54.892 58.100 -0.032 0.000 1.157 147 Y CB 1.508 39.737 38.460 -0.386 0.000 1.277 147 Y HN 0.453 nan 8.280 nan 0.000 0.490 148 F N 3.001 123.073 119.950 0.202 0.000 2.650 148 F HA 0.629 5.156 4.527 0.000 0.000 0.310 148 F C -2.995 173.049 175.800 0.406 0.000 1.112 148 F CA -2.155 56.022 58.000 0.296 0.000 0.986 148 F CB 2.336 41.430 39.000 0.157 0.000 1.285 148 F HN 0.453 nan 8.300 nan 0.000 0.440 149 P HA 0.220 nan 4.420 nan 0.000 0.297 149 P C -0.933 176.281 177.300 -0.143 0.000 1.307 149 P CA -0.248 62.356 63.100 -0.826 0.000 0.773 149 P CB 1.022 32.264 31.700 -0.763 0.000 1.265 150 E N 0.226 120.203 120.200 -0.371 0.000 2.409 150 E HA 0.186 4.536 4.350 -0.000 0.000 0.257 150 E C -1.726 174.805 176.600 -0.115 0.000 1.150 150 E CA -0.917 55.339 56.400 -0.239 0.000 0.942 150 E CB -0.340 29.090 29.700 -0.450 0.000 0.979 150 E HN 0.444 nan 8.360 nan 0.000 0.447 151 P HA 0.242 nan 4.420 nan 0.000 0.286 151 P C -0.648 176.635 177.300 -0.028 0.000 1.292 151 P CA -0.515 62.554 63.100 -0.051 0.000 0.842 151 P CB 1.164 32.822 31.700 -0.070 0.000 1.207 152 V N -3.057 116.775 119.914 -0.136 0.000 2.994 152 V HA 0.843 4.963 4.120 -0.000 0.000 0.318 152 V C 0.008 176.017 176.094 -0.142 0.000 1.085 152 V CA -0.705 61.469 62.300 -0.210 0.000 0.998 152 V CB 1.018 32.559 31.823 -0.471 0.000 1.063 152 V HN 0.787 nan 8.190 nan 0.000 0.447 153 T N 1.041 115.514 114.554 -0.136 0.000 2.856 153 T HA 0.813 5.163 4.350 -0.000 0.000 0.283 153 T C -0.720 173.892 174.700 -0.147 0.000 1.008 153 T CA -0.541 61.490 62.100 -0.114 0.000 0.997 153 T CB 1.744 70.558 68.868 -0.091 0.000 0.992 153 T HN 1.084 nan 8.240 nan 0.000 0.454 163 S N -0.559 115.169 115.700 0.047 0.000 3.476 163 S HA -0.162 4.308 4.470 -0.000 0.000 0.309 163 S C 1.233 175.848 174.600 0.024 0.000 1.222 163 S CA 1.915 60.126 58.200 0.019 0.000 0.922 163 S CB -1.312 61.899 63.200 0.019 0.000 1.023 163 S HN 1.170 nan 8.310 nan 0.000 0.591 164 G N -0.348 108.479 108.800 0.045 0.000 2.195 164 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.246 164 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.246 164 G C 0.916 175.847 174.900 0.052 0.000 0.984 164 G CA 1.018 46.145 45.100 0.045 0.000 0.633 164 G HN 1.662 nan 8.290 nan 0.000 0.525 165 S N -1.020 114.714 115.700 0.057 0.000 2.453 165 S HA 0.354 4.824 4.470 -0.000 0.000 0.231 165 S C 1.035 175.666 174.600 0.051 0.000 1.005 165 S CA 1.168 59.396 58.200 0.047 0.000 0.949 165 S CB 0.224 63.450 63.200 0.043 0.000 0.774 165 S HN 1.114 nan 8.310 nan 0.000 0.510 166 L N 2.905 124.177 121.223 0.082 0.000 2.272 166 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 166 L C 0.647 177.558 176.870 0.067 0.000 1.045 166 L CA 0.060 54.938 54.840 0.063 0.000 0.842 166 L CB 1.022 43.131 42.059 0.083 0.000 1.224 166 L HN 0.332 nan 8.230 nan 0.000 0.430 167 S N 0.183 115.893 115.700 0.017 0.000 2.631 167 S HA 0.270 4.740 4.470 -0.000 0.000 0.246 167 S C 0.739 175.313 174.600 -0.043 0.000 1.068 167 S CA -0.213 57.995 58.200 0.013 0.000 0.995 167 S CB 0.010 63.217 63.200 0.012 0.000 0.944 167 S HN 0.463 nan 8.310 nan 0.000 0.529 168 S N 1.702 117.366 115.700 -0.060 0.000 2.585 168 S HA 0.624 5.094 4.470 -0.000 0.000 0.273 168 S C 0.827 175.337 174.600 -0.149 0.000 1.339 168 S CA 0.377 58.521 58.200 -0.092 0.000 1.028 168 S CB 0.375 63.534 63.200 -0.067 0.000 0.906 168 S HN 1.293 nan 8.310 nan 0.000 0.528 172 H N 1.971 120.991 119.070 -0.083 0.000 2.800 172 H HA 0.514 5.070 4.556 -0.000 0.000 0.322 172 H C -0.594 174.550 175.328 -0.308 0.000 0.979 172 H CA -0.372 55.509 56.048 -0.279 0.000 1.277 172 H CB 2.134 31.654 29.762 -0.404 0.000 1.484 172 H HN 0.571 nan 8.280 nan 0.000 0.512 173 T N 4.885 119.333 114.554 -0.176 0.000 2.749 173 T HA 0.328 4.678 4.350 -0.000 0.000 0.287 173 T C 0.209 174.791 174.700 -0.196 0.000 0.970 173 T CA -0.435 61.630 62.100 -0.058 0.000 0.980 173 T CB 0.214 69.104 68.868 0.036 0.000 0.924 173 T HN 0.177 nan 8.240 nan 0.000 0.456 174 F N 3.332 123.355 119.950 0.122 0.000 2.377 174 F HA 0.440 4.967 4.527 0.000 0.000 0.328 174 F C -1.740 174.115 175.800 0.091 0.000 1.094 174 F CA -2.572 55.487 58.000 0.099 0.000 1.093 174 F CB 0.205 39.261 39.000 0.092 0.000 1.214 174 F HN 0.337 nan 8.300 nan 0.000 0.518 175 P HA 0.110 nan 4.420 nan 0.000 0.266 175 P C -0.847 176.579 177.300 0.209 0.000 1.195 175 P CA -0.173 63.038 63.100 0.184 0.000 0.768 175 P CB 0.379 32.174 31.700 0.158 0.000 0.838 176 A N 2.998 125.934 122.820 0.193 0.000 2.425 176 A HA 0.333 4.653 4.320 -0.000 0.000 0.242 176 A C -0.115 177.618 177.584 0.248 0.000 1.077 176 A CA -0.137 52.043 52.037 0.238 0.000 0.781 176 A CB 0.096 19.243 19.000 0.245 0.000 1.020 176 A HN 0.386 nan 8.150 nan 0.000 0.494 177 V N 2.458 122.498 119.914 0.209 0.000 2.483 177 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 177 V C -0.253 175.875 176.094 0.056 0.000 1.035 177 V CA -0.540 61.841 62.300 0.135 0.000 0.896 177 V CB 1.310 33.175 31.823 0.070 0.000 0.986 177 V HN 0.799 nan 8.190 nan 0.000 0.447 178 L N 4.495 125.678 121.223 -0.067 0.000 2.289 178 L HA 0.634 4.974 4.340 -0.000 0.000 0.285 178 L C -0.371 176.374 176.870 -0.208 0.000 1.049 178 L CA 0.553 55.178 54.840 -0.359 0.000 0.804 178 L CB 1.197 42.965 42.059 -0.485 0.000 1.195 178 L HN 0.845 nan 8.230 nan 0.000 0.428 179 Q N 3.704 123.373 119.800 -0.218 0.000 2.284 179 Q HA 0.553 4.893 4.340 -0.000 0.000 0.269 179 Q C -0.759 175.150 176.000 -0.152 0.000 1.026 179 Q CA -0.394 55.325 55.803 -0.140 0.000 0.831 179 Q CB 1.697 30.384 28.738 -0.086 0.000 1.322 179 Q HN 0.961 nan 8.270 nan 0.000 0.419 184 L N 0.484 121.555 121.223 -0.253 0.000 2.422 184 L HA 0.503 4.842 4.340 -0.000 0.000 0.264 184 L C -0.985 175.705 176.870 -0.300 0.000 0.984 184 L CA -0.942 53.806 54.840 -0.154 0.000 0.819 184 L CB 1.911 43.920 42.059 -0.083 0.000 1.330 184 L HN -0.192 nan 8.230 nan 0.000 0.410 185 Y N 0.127 120.226 120.300 -0.334 0.000 2.387 185 Y HA 0.561 5.111 4.550 0.000 0.000 0.330 185 Y C 0.290 175.930 175.900 -0.433 0.000 1.133 185 Y CA -0.387 57.410 58.100 -0.504 0.000 1.152 185 Y CB 2.233 40.082 38.460 -1.019 0.000 1.215 185 Y HN 0.378 nan 8.280 nan 0.000 0.466 186 T N 4.417 118.988 114.554 0.027 0.000 2.861 186 T HA 0.584 4.934 4.350 -0.000 0.000 0.287 186 T C -1.437 173.400 174.700 0.228 0.000 1.003 186 T CA -0.662 61.526 62.100 0.147 0.000 0.977 186 T CB 1.126 70.058 68.868 0.106 0.000 0.996 186 T HN 0.531 nan 8.240 nan 0.000 0.448 187 L N 2.708 124.106 121.223 0.292 0.000 2.388 187 L HA 0.860 5.200 4.340 -0.000 0.000 0.264 187 L C -0.514 176.483 176.870 0.212 0.000 0.998 187 L CA -0.417 54.578 54.840 0.259 0.000 0.817 187 L CB 1.928 44.158 42.059 0.286 0.000 1.338 187 L HN 0.797 nan 8.230 nan 0.000 0.414 188 S N 1.857 117.703 115.700 0.244 0.000 2.599 188 S HA 0.819 5.289 4.470 -0.000 0.000 0.294 188 S C -0.806 174.046 174.600 0.420 0.000 1.094 188 S CA -0.673 57.685 58.200 0.263 0.000 0.931 188 S CB 1.849 65.149 63.200 0.166 0.000 1.093 188 S HN 0.688 nan 8.310 nan 0.000 0.488 189 S N 0.743 116.689 115.700 0.410 0.000 2.548 189 S HA 0.738 5.207 4.470 -0.000 0.000 0.276 189 S C -0.773 174.151 174.600 0.541 0.000 1.129 189 S CA -0.478 58.023 58.200 0.501 0.000 0.931 189 S CB 1.272 64.740 63.200 0.447 0.000 1.068 189 S HN 1.353 nan 8.310 nan 0.000 0.480 190 S N 2.617 118.586 115.700 0.449 0.000 2.578 190 S HA 0.873 5.343 4.470 -0.000 0.000 0.301 190 S C -0.800 173.733 174.600 -0.112 0.000 1.091 190 S CA -0.719 57.605 58.200 0.207 0.000 1.032 190 S CB 1.605 64.957 63.200 0.254 0.000 1.064 190 S HN 1.071 nan 8.310 nan 0.000 0.508 191 V N 1.410 121.052 119.914 -0.454 0.000 2.760 191 V HA 0.732 4.852 4.120 -0.000 0.000 0.309 191 V C -1.156 174.668 176.094 -0.450 0.000 1.077 191 V CA -0.113 61.788 62.300 -0.664 0.000 0.910 191 V CB 2.244 33.242 31.823 -1.375 0.000 1.008 191 V HN 1.144 nan 8.190 nan 0.000 0.424 192 T N 6.043 120.403 114.554 -0.323 0.000 2.812 192 T HA 0.698 5.048 4.350 -0.000 0.000 0.282 192 T C -0.559 174.021 174.700 -0.200 0.000 0.990 192 T CA -0.284 61.683 62.100 -0.222 0.000 0.960 192 T CB 1.369 70.162 68.868 -0.125 0.000 0.948 192 T HN 1.130 nan 8.240 nan 0.000 0.438 193 V N 0.567 120.373 119.914 -0.179 0.000 3.102 193 V HA 0.737 4.856 4.120 -0.000 0.000 0.312 193 V C 0.088 176.146 176.094 -0.060 0.000 1.135 193 V CA -1.062 61.168 62.300 -0.117 0.000 1.022 193 V CB 1.569 33.322 31.823 -0.117 0.000 1.056 193 V HN 0.725 nan 8.190 nan 0.000 0.436 194 T N 1.947 116.487 114.554 -0.023 0.000 2.867 194 T HA 0.081 4.431 4.350 -0.000 0.000 0.297 194 T C 1.305 176.028 174.700 0.038 0.000 0.989 194 T CA 1.104 63.207 62.100 0.004 0.000 1.159 194 T CB 1.002 69.876 68.868 0.010 0.000 0.928 194 T HN 1.036 nan 8.240 nan 0.000 0.538 195 S N 3.053 118.779 115.700 0.043 0.000 2.399 195 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 195 S C 1.523 176.190 174.600 0.113 0.000 1.022 195 S CA 1.113 59.366 58.200 0.088 0.000 0.983 195 S CB -0.249 62.995 63.200 0.073 0.000 0.803 195 S HN 0.896 nan 8.310 nan 0.000 0.480 199 W N 3.734 125.029 121.300 -0.009 0.000 2.785 199 W HA 0.746 5.406 4.660 -0.000 0.000 0.333 199 W C -2.837 173.682 176.519 -0.000 0.000 1.062 199 W CA -1.761 55.581 57.345 -0.005 0.000 1.233 199 W CB 2.037 31.489 29.460 -0.013 0.000 1.413 199 W HN -0.029 nan 8.180 nan 0.000 0.489 203 Q N 3.012 122.845 119.800 0.054 0.000 2.400 203 Q HA 0.542 4.882 4.340 -0.000 0.000 0.255 203 Q C -0.283 175.830 176.000 0.189 0.000 1.008 203 Q CA -0.317 55.548 55.803 0.103 0.000 0.841 203 Q CB 1.523 30.324 28.738 0.106 0.000 1.220 203 Q HN 0.506 nan 8.270 nan 0.000 0.474 204 S N 2.710 118.498 115.700 0.147 0.000 2.600 204 S HA 0.509 4.979 4.470 -0.000 0.000 0.265 204 S C 0.097 174.852 174.600 0.258 0.000 1.325 204 S CA -0.468 57.865 58.200 0.222 0.000 1.002 204 S CB 0.759 64.045 63.200 0.144 0.000 0.921 204 S HN 0.536 nan 8.310 nan 0.000 0.554 205 I N 1.405 122.173 120.570 0.331 0.000 2.478 205 I HA 0.369 4.539 4.170 -0.000 0.000 0.287 205 I C -0.227 176.090 176.117 0.334 0.000 1.042 205 I CA -0.379 61.091 61.300 0.283 0.000 1.067 205 I CB 2.236 40.322 38.000 0.144 0.000 1.233 205 I HN 0.692 nan 8.210 nan 0.000 0.431 209 N N 1.720 120.203 118.700 -0.361 0.000 2.469 209 N HA 0.632 5.372 4.740 -0.000 0.000 0.253 209 N C -0.674 174.693 175.510 -0.237 0.000 0.970 209 N CA -0.481 52.438 53.050 -0.219 0.000 0.940 209 N CB 1.891 40.294 38.487 -0.141 0.000 1.128 209 N HN 0.685 nan 8.380 nan 0.000 0.503 210 V N 1.120 120.913 119.914 -0.202 0.000 2.513 210 V HA 0.848 4.968 4.120 -0.000 0.000 0.299 210 V C -0.224 175.783 176.094 -0.145 0.000 1.035 210 V CA -0.794 61.387 62.300 -0.197 0.000 0.889 210 V CB 1.452 33.144 31.823 -0.218 0.000 0.988 210 V HN 0.748 nan 8.190 nan 0.000 0.440 211 A N 2.705 125.445 122.820 -0.133 0.000 2.371 211 A HA 0.681 5.001 4.320 -0.000 0.000 0.311 211 A C -0.790 176.755 177.584 -0.066 0.000 1.068 211 A CA -0.513 51.470 52.037 -0.090 0.000 0.744 211 A CB 1.068 20.018 19.000 -0.084 0.000 1.239 211 A HN 0.986 nan 8.150 nan 0.000 0.435 212 H N 4.180 123.151 119.070 -0.164 0.000 2.645 212 H HA 0.289 4.845 4.556 -0.000 0.000 0.257 212 H C -2.237 173.029 175.328 -0.103 0.000 1.269 212 H CA -1.892 54.055 56.048 -0.169 0.000 1.409 212 H CB 1.357 31.013 29.762 -0.177 0.000 1.434 212 H HN 0.356 nan 8.280 nan 0.000 0.505 213 P HA -0.155 nan 4.420 nan 0.000 0.216 213 P C 1.372 178.477 177.300 -0.324 0.000 1.150 213 P CA 1.725 64.683 63.100 -0.237 0.000 0.843 213 P CB 0.227 31.821 31.700 -0.176 0.000 0.787 214 A N -0.244 122.240 122.820 -0.561 0.000 2.019 214 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 214 A C 2.089 179.500 177.584 -0.287 0.000 1.164 214 A CA 2.061 53.849 52.037 -0.416 0.000 0.644 214 A CB -1.223 17.518 19.000 -0.432 0.000 0.805 214 A HN 0.352 nan 8.150 nan 0.000 0.449 215 S N -2.367 113.138 115.700 -0.325 0.000 2.554 215 S HA 0.287 4.756 4.470 -0.000 0.000 0.226 215 S C 0.555 175.138 174.600 -0.029 0.000 0.980 215 S CA 0.714 58.894 58.200 -0.033 0.000 0.939 215 S CB -0.250 63.067 63.200 0.196 0.000 0.832 215 S HN 0.695 nan 8.310 nan 0.000 0.486 216 S N 0.756 116.406 115.700 -0.083 0.000 3.587 216 S HA -0.129 4.341 4.470 -0.000 0.000 0.337 216 S C 0.056 174.641 174.600 -0.025 0.000 1.119 216 S CA 1.071 59.239 58.200 -0.054 0.000 0.976 216 S CB -2.221 60.956 63.200 -0.038 0.000 0.922 216 S HN 0.792 nan 8.310 nan 0.000 0.503 217 T N 1.809 116.359 114.554 -0.007 0.000 2.823 217 T HA 0.565 4.915 4.350 -0.000 0.000 0.279 217 T C -0.124 174.567 174.700 -0.015 0.000 0.998 217 T CA -0.607 61.497 62.100 0.006 0.000 0.994 217 T CB 1.669 70.560 68.868 0.039 0.000 0.960 217 T HN 0.165 nan 8.240 nan 0.000 0.448 218 K N 1.628 122.010 120.400 -0.030 0.000 2.371 218 K HA 0.748 5.068 4.320 -0.000 0.000 0.251 218 K C -1.427 175.142 176.600 -0.053 0.000 0.934 218 K CA -0.863 55.395 56.287 -0.049 0.000 0.798 218 K CB 2.499 34.971 32.500 -0.047 0.000 1.204 218 K HN 0.275 nan 8.250 nan 0.000 0.427 219 V N 2.234 122.103 119.914 -0.075 0.000 2.531 219 V HA 0.239 4.359 4.120 -0.000 0.000 0.301 219 V C -1.124 174.920 176.094 -0.083 0.000 1.034 219 V CA -0.923 61.332 62.300 -0.075 0.000 0.865 219 V CB 1.903 33.669 31.823 -0.095 0.000 0.995 219 V HN 0.726 nan 8.190 nan 0.000 0.424 220 D N 3.995 124.361 120.400 -0.057 0.000 2.472 220 D HA 0.298 4.938 4.640 -0.000 0.000 0.234 220 D C -0.318 175.965 176.300 -0.028 0.000 1.088 220 D CA -0.531 53.438 54.000 -0.052 0.000 0.882 220 D CB 2.035 42.818 40.800 -0.029 0.000 1.037 220 D HN 0.322 nan 8.370 nan 0.000 0.520 221 K N 2.250 122.626 120.400 -0.040 0.000 2.281 221 K HA 0.166 4.486 4.320 -0.000 0.000 0.272 221 K C -0.356 176.281 176.600 0.061 0.000 1.048 221 K CA -0.713 55.579 56.287 0.008 0.000 0.898 221 K CB 0.775 33.272 32.500 -0.006 0.000 1.128 221 K HN 0.042 nan 8.250 nan 0.000 0.460 222 K N 5.610 126.064 120.400 0.091 0.000 2.368 222 K HA 0.147 4.467 4.320 -0.000 0.000 0.282 222 K C -0.017 176.696 176.600 0.188 0.000 1.035 222 K CA -0.536 55.838 56.287 0.145 0.000 0.973 222 K CB 0.432 33.006 32.500 0.122 0.000 0.957 222 K HN 0.482 nan 8.250 nan 0.000 0.474 227 P HA 0.114 nan 4.420 nan 0.000 0.268 227 P C -0.110 177.275 177.300 0.141 0.000 1.208 227 P CA -0.017 63.206 63.100 0.205 0.000 0.777 227 P CB 0.590 32.217 31.700 -0.122 0.000 0.875 228 R N 0.939 121.535 120.500 0.160 0.000 2.694 228 R HA 0.481 4.821 4.340 -0.000 0.000 0.268 228 R C 0.908 177.242 176.300 0.057 0.000 1.061 228 R CA 0.821 56.978 56.100 0.096 0.000 1.133 228 R CB -0.263 30.092 30.300 0.092 0.000 1.020 228 R HN 0.869 nan 8.270 nan 0.000 0.475 229 G N 2.114 110.936 108.800 0.037 0.000 2.710 229 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.668 229 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.668 229 G C -2.613 172.289 174.900 0.003 0.000 1.320 229 G CA -1.316 43.794 45.100 0.017 0.000 0.860 229 G HN 0.446 nan 8.290 nan 0.000 0.538 230 P HA 0.402 nan 4.420 nan 0.000 0.265 230 P C 0.525 177.807 177.300 -0.031 0.000 1.193 230 P CA 0.816 63.907 63.100 -0.015 0.000 0.765 230 P CB 0.812 32.500 31.700 -0.019 0.000 0.823 231 T N 0.000 114.540 114.554 -0.024 0.000 3.816 231 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 231 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 231 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658