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 1rum_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 0.000 176.358 176.300 0.096 0.000 0.893 1 R CA 0.000 56.155 56.100 0.092 0.000 0.921 1 R CB 0.000 30.363 30.300 0.105 0.000 0.687 2 V N 3.276 123.240 119.914 0.084 0.000 2.637 2 V HA 0.145 4.265 4.120 -0.000 0.000 0.296 2 V C -0.645 175.433 176.094 -0.026 0.000 1.046 2 V CA 0.739 63.039 62.300 0.001 0.000 1.066 2 V CB 0.967 32.652 31.823 -0.230 0.000 0.968 2 V HN 0.378 nan 8.190 nan 0.000 0.483 3 Q N 4.945 124.730 119.800 -0.024 0.000 2.372 3 Q HA 0.631 4.971 4.340 -0.000 0.000 0.273 3 Q C -1.756 174.222 176.000 -0.036 0.000 1.078 3 Q CA -0.714 55.080 55.803 -0.016 0.000 0.806 3 Q CB 2.493 31.234 28.738 0.005 0.000 1.332 3 Q HN 0.626 nan 8.270 nan 0.000 0.435 4 L N 1.627 122.832 121.223 -0.030 0.000 2.354 4 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 4 L C -0.906 175.943 176.870 -0.035 0.000 1.005 4 L CA -0.328 54.479 54.840 -0.055 0.000 0.819 4 L CB 2.182 44.198 42.059 -0.072 0.000 1.311 4 L HN 0.539 nan 8.230 nan 0.000 0.423 5 Q N 1.471 121.228 119.800 -0.072 0.000 2.263 5 Q HA 0.482 4.822 4.340 -0.000 0.000 0.266 5 Q C -1.453 174.511 176.000 -0.059 0.000 1.002 5 Q CA -0.827 54.953 55.803 -0.037 0.000 0.790 5 Q CB 2.416 31.139 28.738 -0.024 0.000 1.272 5 Q HN 0.436 nan 8.270 nan 0.000 0.435 6 Q N 0.829 120.624 119.800 -0.009 0.000 2.299 6 Q HA 0.605 4.945 4.340 -0.000 0.000 0.246 6 Q C -0.530 175.482 176.000 0.020 0.000 0.935 6 Q CA -0.196 55.629 55.803 0.037 0.000 0.887 6 Q CB 1.378 30.192 28.738 0.127 0.000 1.223 6 Q HN 0.611 nan 8.270 nan 0.000 0.439 7 S N -0.591 115.124 115.700 0.025 0.000 2.607 7 S HA 0.970 5.440 4.470 -0.000 0.000 0.273 7 S C -0.356 174.238 174.600 -0.011 0.000 1.148 7 S CA -0.386 57.813 58.200 0.000 0.000 0.833 7 S CB 2.062 65.261 63.200 -0.003 0.000 1.130 7 S HN 1.157 nan 8.310 nan 0.000 0.470 8 G N 0.463 109.241 108.800 -0.037 0.000 2.347 8 G HA2 0.398 4.358 3.960 -0.000 0.000 0.321 8 G HA3 0.398 4.358 3.960 -0.000 0.000 0.321 8 G C -3.578 171.272 174.900 -0.084 0.000 1.412 8 G CA -0.928 44.135 45.100 -0.062 0.000 0.990 8 G HN 0.749 nan 8.290 nan 0.000 0.637 9 P HA 0.339 nan 4.420 nan 0.000 0.267 9 P C 1.073 178.308 177.300 -0.108 0.000 1.205 9 P CA 0.690 63.735 63.100 -0.092 0.000 0.765 9 P CB 1.017 32.666 31.700 -0.085 0.000 0.828 10 G N 1.818 110.560 108.800 -0.097 0.000 2.777 10 G HA2 0.156 4.116 3.960 -0.000 0.000 0.211 10 G HA3 0.156 4.116 3.960 -0.000 0.000 0.211 10 G C -0.201 174.647 174.900 -0.086 0.000 1.149 10 G CA 0.303 45.344 45.100 -0.098 0.000 0.785 10 G HN 0.442 nan 8.290 nan 0.000 0.536 11 L N 0.981 122.165 121.223 -0.066 0.000 2.439 11 L HA 0.684 5.024 4.340 -0.000 0.000 0.270 11 L C -1.209 175.654 176.870 -0.012 0.000 0.972 11 L CA -0.948 53.878 54.840 -0.022 0.000 0.836 11 L CB 2.358 44.418 42.059 0.002 0.000 1.255 11 L HN -0.161 nan 8.230 nan 0.000 0.404 12 V N 4.710 124.624 119.914 0.001 0.000 2.604 12 V HA 0.537 4.657 4.120 -0.000 0.000 0.305 12 V C -0.177 175.931 176.094 0.022 0.000 1.043 12 V CA -1.004 61.291 62.300 -0.010 0.000 0.888 12 V CB 1.970 33.763 31.823 -0.050 0.000 0.995 12 V HN 0.601 nan 8.190 nan 0.000 0.429 13 K N 3.885 124.294 120.400 0.015 0.000 2.270 13 K HA 0.354 4.674 4.320 -0.000 0.000 0.276 13 K C -2.566 174.043 176.600 0.015 0.000 1.023 13 K CA -1.646 54.656 56.287 0.024 0.000 0.955 13 K CB 0.941 33.450 32.500 0.015 0.000 0.975 13 K HN 0.339 nan 8.250 nan 0.000 0.471 14 P HA -0.131 nan 4.420 nan 0.000 0.265 14 P C 0.367 177.670 177.300 0.004 0.000 1.187 14 P CA 0.804 63.914 63.100 0.017 0.000 0.766 14 P CB 0.447 32.159 31.700 0.020 0.000 0.820 15 S N -0.355 115.345 115.700 -0.000 0.000 2.857 15 S HA -0.200 4.270 4.470 -0.000 0.000 0.268 15 S C 0.571 175.161 174.600 -0.017 0.000 1.297 15 S CA 0.842 59.037 58.200 -0.008 0.000 1.280 15 S CB -1.781 61.415 63.200 -0.007 0.000 1.562 15 S HN 0.471 nan 8.310 nan 0.000 0.661 16 Q N 1.141 120.929 119.800 -0.020 0.000 2.270 16 Q HA 0.772 5.112 4.340 -0.000 0.000 0.167 16 Q C 0.102 176.073 176.000 -0.048 0.000 1.023 16 Q CA -0.213 55.570 55.803 -0.033 0.000 1.070 16 Q CB 0.530 29.250 28.738 -0.031 0.000 1.504 16 Q HN 0.476 nan 8.270 nan 0.000 0.536 17 S N 0.167 115.827 115.700 -0.066 0.000 2.532 17 S HA 0.549 5.019 4.470 -0.000 0.000 0.301 17 S C -0.592 173.935 174.600 -0.121 0.000 1.083 17 S CA -0.740 57.404 58.200 -0.093 0.000 1.025 17 S CB 1.146 64.286 63.200 -0.099 0.000 1.056 17 S HN 0.442 nan 8.310 nan 0.000 0.494 18 L N 2.240 123.362 121.223 -0.167 0.000 2.292 18 L HA 0.651 4.991 4.340 -0.000 0.000 0.284 18 L C -0.775 175.938 176.870 -0.261 0.000 1.065 18 L CA 0.099 54.794 54.840 -0.241 0.000 0.806 18 L CB 1.084 42.934 42.059 -0.349 0.000 1.175 18 L HN 0.553 nan 8.230 nan 0.000 0.431 19 S N 6.142 121.697 115.700 -0.242 0.000 2.707 19 S HA 0.630 5.100 4.470 -0.000 0.000 0.303 19 S C -0.683 173.787 174.600 -0.216 0.000 1.132 19 S CA -0.538 57.531 58.200 -0.218 0.000 1.046 19 S CB 1.304 64.414 63.200 -0.150 0.000 1.004 19 S HN 0.525 nan 8.310 nan 0.000 0.483 20 L N 2.049 123.104 121.223 -0.281 0.000 2.341 20 L HA 0.694 5.034 4.340 -0.000 0.000 0.267 20 L C -0.195 176.673 176.870 -0.004 0.000 1.009 20 L CA -0.724 53.982 54.840 -0.223 0.000 0.819 20 L CB 2.413 44.204 42.059 -0.446 0.000 1.323 20 L HN 0.445 nan 8.230 nan 0.000 0.425 21 T N 0.124 114.743 114.554 0.109 0.000 2.856 21 T HA 0.299 4.649 4.350 -0.000 0.000 0.283 21 T C -1.092 173.608 174.700 0.000 0.000 1.008 21 T CA -0.336 61.822 62.100 0.097 0.000 0.997 21 T CB 1.698 70.648 68.868 0.136 0.000 0.992 21 T HN 0.573 nan 8.240 nan 0.000 0.454 22 c N 3.608 121.989 118.600 -0.364 0.000 2.298 22 c HA 0.664 5.234 4.570 -0.000 0.000 0.323 22 c C 0.294 174.068 174.090 -0.527 0.000 1.284 22 c CA -0.260 55.695 56.329 -0.624 0.000 1.577 22 c CB -0.646 40.941 42.510 -1.538 0.000 2.249 22 c HN 0.928 nan 8.230 nan 0.000 0.497 23 T N 5.574 119.963 114.554 -0.275 0.000 2.749 23 T HA 0.444 4.794 4.350 -0.000 0.000 0.287 23 T C -0.229 174.403 174.700 -0.113 0.000 0.970 23 T CA -0.228 61.773 62.100 -0.165 0.000 0.980 23 T CB 1.060 69.877 68.868 -0.086 0.000 0.924 23 T HN 0.550 nan 8.240 nan 0.000 0.456 24 V N 4.678 124.555 119.914 -0.061 0.000 2.427 24 V HA 0.624 4.744 4.120 -0.000 0.000 0.286 24 V C 0.603 176.696 176.094 -0.002 0.000 1.034 24 V CA -0.776 61.511 62.300 -0.021 0.000 0.893 24 V CB 1.475 33.314 31.823 0.026 0.000 0.982 24 V HN 1.091 nan 8.190 nan 0.000 0.452 25 T N 0.279 114.833 114.554 -0.000 0.000 2.908 25 T HA 0.702 5.052 4.350 -0.000 0.000 0.290 25 T C 0.742 175.468 174.700 0.043 0.000 1.034 25 T CA 0.013 62.124 62.100 0.018 0.000 1.010 25 T CB 1.757 70.631 68.868 0.011 0.000 1.068 25 T HN 1.675 nan 8.240 nan 0.000 0.481 26 G N 0.020 108.854 108.800 0.057 0.000 2.157 26 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 26 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 26 G C -0.281 174.720 174.900 0.168 0.000 0.979 26 G CA 0.356 45.508 45.100 0.087 0.000 0.650 26 G HN 1.124 nan 8.290 nan 0.000 0.529 27 Y N -0.266 120.028 120.300 -0.009 0.000 2.521 27 Y HA 0.526 5.076 4.550 0.000 0.000 0.326 27 Y C -0.066 175.839 175.900 0.009 0.000 1.176 27 Y CA -0.155 57.951 58.100 0.010 0.000 1.079 27 Y CB 1.525 39.979 38.460 -0.011 0.000 1.341 27 Y HN 0.447 nan 8.280 nan 0.000 0.456 28 S N 4.402 120.114 115.700 0.020 0.000 2.548 28 S HA 0.243 4.713 4.470 -0.000 0.000 0.277 28 S C 1.240 175.959 174.600 0.199 0.000 1.315 28 S CA -0.300 57.951 58.200 0.084 0.000 1.050 28 S CB 0.170 63.373 63.200 0.006 0.000 0.918 28 S HN 0.681 nan 8.310 nan 0.000 0.497 29 I N 2.719 123.377 120.570 0.146 0.000 3.176 29 I HA 0.036 4.206 4.170 -0.000 0.000 0.275 29 I C 1.534 177.754 176.117 0.172 0.000 1.298 29 I CA 1.114 62.502 61.300 0.145 0.000 1.445 29 I CB -0.911 37.156 38.000 0.111 0.000 1.075 29 I HN 0.697 nan 8.210 nan 0.000 0.482 30 T N -2.439 112.211 114.554 0.161 0.000 3.144 30 T HA 0.259 4.609 4.350 -0.000 0.000 0.249 30 T C 0.581 175.406 174.700 0.209 0.000 1.089 30 T CA -0.319 61.888 62.100 0.178 0.000 0.989 30 T CB -0.282 68.656 68.868 0.117 0.000 0.992 30 T HN 0.251 nan 8.240 nan 0.000 0.540 31 S N 1.621 117.440 115.700 0.198 0.000 2.473 31 S HA 0.468 4.938 4.470 -0.000 0.000 0.307 31 S C -0.039 174.605 174.600 0.072 0.000 1.094 31 S CA -0.699 57.545 58.200 0.073 0.000 1.070 31 S CB 1.457 64.715 63.200 0.097 0.000 1.019 31 S HN 0.345 nan 8.310 nan 0.000 0.480 32 D N 0.169 120.247 120.400 -0.535 0.000 2.463 32 D HA -0.207 4.433 4.640 -0.000 0.000 0.165 32 D C -0.115 176.041 176.300 -0.240 0.000 1.471 32 D CA 1.988 55.686 54.000 -0.504 0.000 1.333 32 D CB -0.832 39.801 40.800 -0.278 0.000 1.227 32 D HN 0.489 nan 8.370 nan 0.000 0.427 33 F N 0.647 120.607 119.950 0.015 0.000 2.403 33 F HA 0.614 5.140 4.527 -0.000 0.000 0.326 33 F C 1.191 177.081 175.800 0.151 0.000 1.081 33 F CA -0.116 57.915 58.000 0.051 0.000 1.041 33 F CB 1.149 40.095 39.000 -0.090 0.000 1.234 33 F HN -0.032 nan 8.300 nan 0.000 0.503 34 A N 1.367 124.387 122.820 0.334 0.000 2.717 34 A HA 0.772 5.092 4.320 -0.000 0.000 0.262 34 A C -0.737 176.858 177.584 0.019 0.000 1.483 34 A CA -0.495 51.631 52.037 0.149 0.000 0.889 34 A CB 0.712 19.732 19.000 0.033 0.000 1.604 34 A HN 0.801 nan 8.150 nan 0.000 0.523 35 N N -2.836 115.740 118.700 -0.207 0.000 4.107 35 N HA 0.125 4.865 4.740 -0.000 0.000 0.213 35 N C -2.297 173.112 175.510 -0.167 0.000 1.216 35 N CA -0.234 52.829 53.050 0.022 0.000 0.925 35 N CB 0.606 39.185 38.487 0.153 0.000 1.541 35 N HN 0.641 nan 8.380 nan 0.000 0.524 36 W N 1.603 122.974 121.300 0.118 0.000 2.529 36 W HA 0.719 5.379 4.660 0.000 0.000 0.321 36 W C -0.073 176.429 176.519 -0.030 0.000 1.047 36 W CA -0.437 56.950 57.345 0.070 0.000 1.216 36 W CB 1.114 30.620 29.460 0.077 0.000 1.357 36 W HN 0.246 nan 8.180 nan 0.000 0.489 37 I N 3.944 124.669 120.570 0.258 0.000 2.582 37 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 37 I C -0.265 175.961 176.117 0.181 0.000 1.066 37 I CA -1.369 60.042 61.300 0.185 0.000 1.053 37 I CB 2.025 40.096 38.000 0.117 0.000 1.241 37 I HN 0.422 nan 8.210 nan 0.000 0.421 38 R N 4.274 124.760 120.500 -0.022 0.000 2.854 38 R HA 0.700 5.040 4.340 -0.000 0.000 0.271 38 R C -1.287 174.829 176.300 -0.307 0.000 0.994 38 R CA -0.945 54.933 56.100 -0.370 0.000 0.945 38 R CB 2.159 31.844 30.300 -1.024 0.000 1.194 38 R HN 0.587 nan 8.270 nan 0.000 0.476 39 Q N 2.051 121.639 119.800 -0.354 0.000 2.330 39 Q HA 0.386 4.726 4.340 -0.000 0.000 0.269 39 Q C -1.630 174.159 176.000 -0.352 0.000 1.022 39 Q CA -0.683 55.010 55.803 -0.183 0.000 0.796 39 Q CB 1.265 30.087 28.738 0.141 0.000 1.271 39 Q HN 0.547 nan 8.270 nan 0.000 0.450 40 F N 2.604 122.583 119.950 0.048 0.000 2.461 40 F HA 0.594 5.121 4.527 0.000 0.000 0.332 40 F C -1.756 174.077 175.800 0.056 0.000 1.073 40 F CA -2.318 55.707 58.000 0.042 0.000 1.017 40 F CB 0.145 39.167 39.000 0.038 0.000 1.301 40 F HN 0.499 nan 8.300 nan 0.000 0.492 41 P HA 0.211 nan 4.420 nan 0.000 0.269 41 P C 0.141 177.528 177.300 0.145 0.000 1.217 41 P CA 0.517 63.715 63.100 0.165 0.000 0.783 41 P CB 0.360 32.142 31.700 0.138 0.000 0.898 42 G N 1.419 110.283 108.800 0.106 0.000 2.171 42 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.238 42 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.238 42 G C 0.134 175.087 174.900 0.087 0.000 1.039 42 G CA -0.064 45.087 45.100 0.085 0.000 0.759 42 G HN 0.641 nan 8.290 nan 0.000 0.501 43 N N -1.129 117.626 118.700 0.091 0.000 2.738 43 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 43 N C 0.198 175.774 175.510 0.111 0.000 1.047 43 N CA 2.004 55.103 53.050 0.082 0.000 0.707 43 N CB -0.659 37.860 38.487 0.053 0.000 0.937 43 N HN 1.085 nan 8.380 nan 0.000 0.545 44 K N 0.952 121.451 120.400 0.164 0.000 2.293 44 K HA 0.462 4.782 4.320 -0.000 0.000 0.267 44 K C -0.526 176.222 176.600 0.246 0.000 1.010 44 K CA -0.501 55.912 56.287 0.210 0.000 0.875 44 K CB 0.745 33.392 32.500 0.245 0.000 1.106 44 K HN 0.119 nan 8.250 nan 0.000 0.450 45 L N 3.494 124.841 121.223 0.207 0.000 2.317 45 L HA 0.416 4.756 4.340 -0.000 0.000 0.281 45 L C -0.267 176.751 176.870 0.246 0.000 1.024 45 L CA -0.553 54.413 54.840 0.209 0.000 0.810 45 L CB 1.680 43.868 42.059 0.214 0.000 1.240 45 L HN 0.719 nan 8.230 nan 0.000 0.427 46 E N 2.560 122.900 120.200 0.233 0.000 2.191 46 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 46 E C -1.590 175.170 176.600 0.267 0.000 0.881 46 E CA -0.822 55.739 56.400 0.268 0.000 0.757 46 E CB 1.390 31.282 29.700 0.321 0.000 1.147 46 E HN 0.498 nan 8.360 nan 0.000 0.414 47 W N 7.105 128.489 121.300 0.141 0.000 2.303 47 W HA 0.145 4.805 4.660 -0.000 0.000 0.318 47 W C 0.119 176.728 176.519 0.150 0.000 1.362 47 W CA 0.008 57.434 57.345 0.134 0.000 1.234 47 W CB 0.619 30.151 29.460 0.118 0.000 1.248 47 W HN 0.709 nan 8.180 nan 0.000 0.546 48 M N 4.783 124.049 119.600 -0.557 0.000 2.556 48 M HA 0.351 4.831 4.480 -0.000 0.000 0.264 48 M C 1.078 176.774 176.300 -1.007 0.000 1.163 48 M CA 1.163 56.147 55.300 -0.526 0.000 1.186 48 M CB -0.001 32.514 32.600 -0.140 0.000 1.321 48 M HN 0.570 nan 8.290 nan 0.000 0.485 49 G N -0.502 107.555 108.800 -1.238 0.000 2.315 49 G HA2 0.391 4.351 3.960 -0.000 0.000 0.294 49 G HA3 0.391 4.351 3.960 -0.000 0.000 0.294 49 G C -2.288 172.584 174.900 -0.046 0.000 1.300 49 G CA -0.860 43.683 45.100 -0.928 0.000 0.843 49 G HN 0.263 nan 8.290 nan 0.000 0.527 50 Y N -1.445 119.006 120.300 0.251 0.000 2.609 50 Y HA 0.871 5.421 4.550 0.000 0.000 0.342 50 Y C -0.858 175.147 175.900 0.176 0.000 1.058 50 Y CA -2.037 56.213 58.100 0.251 0.000 1.055 50 Y CB 1.734 40.408 38.460 0.357 0.000 1.292 50 Y HN 0.759 nan 8.280 nan 0.000 0.476 51 I N 3.361 124.141 120.570 0.351 0.000 2.465 51 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 51 I C -1.197 175.038 176.117 0.197 0.000 1.014 51 I CA -0.728 60.735 61.300 0.272 0.000 1.093 51 I CB 1.270 39.365 38.000 0.159 0.000 1.267 51 I HN 0.973 nan 8.210 nan 0.000 0.431 52 N N 5.244 124.051 118.700 0.178 0.000 2.566 52 N HA 0.116 4.856 4.740 -0.000 0.000 0.299 52 N C 0.537 175.974 175.510 -0.121 0.000 1.277 52 N CA -0.049 52.957 53.050 -0.073 0.000 0.965 52 N CB -0.041 38.157 38.487 -0.481 0.000 1.142 52 N HN 0.674 nan 8.380 nan 0.000 0.596 53 Y N -2.096 118.106 120.300 -0.163 0.000 2.483 53 Y HA 0.059 4.609 4.550 0.000 0.000 0.291 53 Y C 1.777 177.626 175.900 -0.085 0.000 1.143 53 Y CA 1.008 59.058 58.100 -0.084 0.000 1.289 53 Y CB -0.750 37.673 38.460 -0.061 0.000 0.983 53 Y HN 0.469 nan 8.280 nan 0.000 0.556 54 S N -0.869 114.461 115.700 -0.617 0.000 2.556 54 S HA 0.433 4.903 4.470 -0.000 0.000 0.216 54 S C 1.656 176.175 174.600 -0.135 0.000 0.970 54 S CA 0.133 58.112 58.200 -0.368 0.000 0.912 54 S CB -0.212 62.649 63.200 -0.565 0.000 0.790 54 S HN 1.019 nan 8.310 nan 0.000 0.504 55 G N 0.653 109.412 108.800 -0.069 0.000 2.175 55 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 55 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 55 G C -0.154 174.812 174.900 0.111 0.000 0.982 55 G CA -0.049 45.076 45.100 0.041 0.000 0.641 55 G HN 0.595 nan 8.290 nan 0.000 0.527 56 F N 3.254 123.156 119.950 -0.080 0.000 2.471 56 F HA 0.554 5.081 4.527 -0.000 0.000 0.353 56 F C 1.048 176.935 175.800 0.145 0.000 1.113 56 F CA 0.817 58.821 58.000 0.007 0.000 1.262 56 F CB 1.008 39.974 39.000 -0.058 0.000 1.146 56 F HN 0.347 nan 8.300 nan 0.000 0.578 57 T N 1.744 116.151 114.554 -0.246 0.000 2.926 57 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 57 T C -0.739 173.652 174.700 -0.515 0.000 1.054 57 T CA -0.866 61.110 62.100 -0.206 0.000 1.015 57 T CB 1.609 70.431 68.868 -0.076 0.000 1.167 57 T HN 0.703 nan 8.240 nan 0.000 0.526 58 S N 0.451 115.817 115.700 -0.556 0.000 2.535 58 S HA 0.559 5.029 4.470 -0.000 0.000 0.272 58 S C -1.660 172.785 174.600 -0.259 0.000 1.149 58 S CA -0.822 57.093 58.200 -0.473 0.000 0.888 58 S CB 0.883 63.728 63.200 -0.593 0.000 1.110 58 S HN 1.226 nan 8.310 nan 0.000 0.463 59 H N 2.043 121.009 119.070 -0.173 0.000 2.985 59 H HA 0.503 5.059 4.556 -0.000 0.000 0.360 59 H C -1.068 174.155 175.328 -0.175 0.000 1.221 59 H CA -0.913 54.935 56.048 -0.334 0.000 1.121 59 H CB 0.936 30.542 29.762 -0.260 0.000 1.854 59 H HN 0.532 nan 8.280 nan 0.000 0.551 60 N N 1.556 120.159 118.700 -0.161 0.000 2.468 60 N HA 0.047 4.787 4.740 -0.000 0.000 0.265 60 N C -1.751 173.841 175.510 0.136 0.000 1.199 60 N CA -1.447 51.658 53.050 0.091 0.000 0.928 60 N CB 1.073 39.600 38.487 0.068 0.000 1.059 60 N HN 0.424 nan 8.380 nan 0.000 0.467 61 P HA -0.128 nan 4.420 nan 0.000 0.223 61 P C 1.167 178.526 177.300 0.100 0.000 1.144 61 P CA 1.082 64.234 63.100 0.087 0.000 0.783 61 P CB 0.109 31.843 31.700 0.058 0.000 0.771 62 S N -1.021 114.742 115.700 0.106 0.000 2.442 62 S HA -0.106 4.364 4.470 -0.000 0.000 0.236 62 S C 1.551 176.199 174.600 0.079 0.000 1.007 62 S CA 1.018 59.271 58.200 0.089 0.000 0.965 62 S CB -1.341 61.920 63.200 0.102 0.000 0.773 62 S HN 0.170 nan 8.310 nan 0.000 0.504 63 L N 1.433 122.710 121.223 0.089 0.000 2.607 63 L HA 0.217 4.557 4.340 -0.000 0.000 0.228 63 L C 0.265 177.157 176.870 0.037 0.000 1.123 63 L CA -0.378 54.492 54.840 0.050 0.000 0.890 63 L CB -0.373 41.689 42.059 0.006 0.000 1.103 63 L HN 0.312 nan 8.230 nan 0.000 0.468 64 K N 0.624 121.075 120.400 0.085 0.000 4.834 64 K HA -0.301 4.019 4.320 -0.000 0.000 0.294 64 K C 0.626 177.249 176.600 0.039 0.000 0.659 64 K CA 0.763 57.099 56.287 0.081 0.000 0.760 64 K CB -1.143 31.388 32.500 0.052 0.000 2.111 64 K HN 0.245 nan 8.250 nan 0.000 0.355 65 S N 0.514 116.238 115.700 0.040 0.000 2.769 65 S HA -0.237 4.233 4.470 -0.000 0.000 0.264 65 S C 1.090 175.641 174.600 -0.081 0.000 1.288 65 S CA 1.507 59.696 58.200 -0.019 0.000 1.378 65 S CB -0.468 62.736 63.200 0.005 0.000 1.702 65 S HN 0.811 nan 8.310 nan 0.000 0.656 66 R N -0.054 120.388 120.500 -0.096 0.000 2.276 66 R HA 0.340 4.680 4.340 -0.000 0.000 0.196 66 R C 1.020 177.224 176.300 -0.159 0.000 0.961 66 R CA 0.901 56.940 56.100 -0.101 0.000 1.024 66 R CB 0.237 30.499 30.300 -0.063 0.000 0.940 66 R HN 0.614 nan 8.270 nan 0.000 0.480 67 I N 0.812 121.223 120.570 -0.265 0.000 2.441 67 I HA 0.195 4.365 4.170 -0.000 0.000 0.295 67 I C -0.978 174.947 176.117 -0.320 0.000 0.994 67 I CA -0.412 60.706 61.300 -0.304 0.000 1.144 67 I CB 1.839 39.617 38.000 -0.371 0.000 1.314 67 I HN -0.121 nan 8.210 nan 0.000 0.445 68 S N 7.746 123.321 115.700 -0.208 0.000 2.561 68 S HA 0.615 5.085 4.470 -0.000 0.000 0.303 68 S C -0.618 173.949 174.600 -0.056 0.000 1.110 68 S CA -0.498 57.626 58.200 -0.126 0.000 1.034 68 S CB 1.461 64.608 63.200 -0.089 0.000 1.010 68 S HN 0.426 nan 8.310 nan 0.000 0.482 69 I N 3.245 123.831 120.570 0.028 0.000 2.389 69 I HA 0.508 4.678 4.170 -0.000 0.000 0.288 69 I C 0.331 176.579 176.117 0.218 0.000 0.999 69 I CA -0.299 61.108 61.300 0.179 0.000 1.129 69 I CB 1.932 40.083 38.000 0.252 0.000 1.288 69 I HN 0.713 nan 8.210 nan 0.000 0.444 70 T N 3.136 117.888 114.554 0.330 0.000 2.804 70 T HA 0.818 5.168 4.350 -0.000 0.000 0.290 70 T C -0.604 174.394 174.700 0.496 0.000 1.099 70 T CA -1.029 61.269 62.100 0.330 0.000 1.011 70 T CB 2.417 71.428 68.868 0.238 0.000 1.291 70 T HN 0.770 nan 8.240 nan 0.000 0.523 71 R N -0.452 120.315 120.500 0.445 0.000 2.764 71 R HA 0.715 5.055 4.340 -0.000 0.000 0.270 71 R C -2.122 174.449 176.300 0.451 0.000 1.014 71 R CA -0.902 55.466 56.100 0.446 0.000 0.904 71 R CB 1.522 31.982 30.300 0.267 0.000 1.236 71 R HN 0.624 nan 8.270 nan 0.000 0.466 72 D N 1.206 121.868 120.400 0.435 0.000 2.421 72 D HA 0.104 4.744 4.640 -0.000 0.000 0.254 72 D C 0.442 176.859 176.300 0.195 0.000 1.238 72 D CA -0.353 53.836 54.000 0.316 0.000 0.919 72 D CB 2.050 43.086 40.800 0.394 0.000 1.152 72 D HN 0.696 nan 8.370 nan 0.000 0.552 73 T N -0.272 114.368 114.554 0.144 0.000 2.995 73 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 73 T C 1.799 176.551 174.700 0.088 0.000 1.091 73 T CA 1.313 63.478 62.100 0.108 0.000 1.128 73 T CB -0.089 68.833 68.868 0.091 0.000 0.891 73 T HN 0.251 nan 8.240 nan 0.000 0.492 74 S N 1.652 117.404 115.700 0.088 0.000 2.447 74 S HA 0.021 4.491 4.470 -0.000 0.000 0.233 74 S C 1.820 176.462 174.600 0.070 0.000 1.006 74 S CA 0.382 58.624 58.200 0.069 0.000 0.957 74 S CB -0.380 62.857 63.200 0.061 0.000 0.773 74 S HN 0.628 nan 8.310 nan 0.000 0.507 75 K N 0.533 120.989 120.400 0.093 0.000 2.353 75 K HA 0.253 4.572 4.320 -0.000 0.000 0.195 75 K C 0.099 176.737 176.600 0.063 0.000 1.031 75 K CA 0.128 56.467 56.287 0.086 0.000 1.079 75 K CB -0.045 32.535 32.500 0.132 0.000 0.857 75 K HN 0.324 nan 8.250 nan 0.000 0.535 76 N N 2.501 121.242 118.700 0.068 0.000 2.725 76 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 76 N C -1.415 174.111 175.510 0.027 0.000 1.031 76 N CA 0.791 53.876 53.050 0.059 0.000 0.720 76 N CB -0.698 37.816 38.487 0.046 0.000 0.930 76 N HN 0.315 nan 8.380 nan 0.000 0.543 77 Q N -0.199 119.598 119.800 -0.006 0.000 2.394 77 Q HA 0.657 4.997 4.340 -0.000 0.000 0.273 77 Q C -0.608 175.212 176.000 -0.300 0.000 1.089 77 Q CA -0.964 54.698 55.803 -0.235 0.000 0.812 77 Q CB 1.441 29.944 28.738 -0.390 0.000 1.353 77 Q HN 0.307 nan 8.270 nan 0.000 0.438 78 F N -1.036 118.566 119.950 -0.581 0.000 2.611 78 F HA 0.856 5.383 4.527 -0.000 0.000 0.324 78 F C -1.340 174.135 175.800 -0.540 0.000 1.061 78 F CA -1.273 56.459 58.000 -0.447 0.000 0.954 78 F CB 1.047 39.999 39.000 -0.079 0.000 1.301 78 F HN 0.342 nan 8.300 nan 0.000 0.482 79 F N 1.128 121.358 119.950 0.467 0.000 2.599 79 F HA 0.694 5.221 4.527 -0.000 0.000 0.311 79 F C -1.190 174.718 175.800 0.179 0.000 1.076 79 F CA -1.046 57.120 58.000 0.275 0.000 0.937 79 F CB 2.131 41.187 39.000 0.093 0.000 1.282 79 F HN 0.591 nan 8.300 nan 0.000 0.460 80 L N 2.340 123.443 121.223 -0.201 0.000 2.362 80 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 80 L C -0.955 175.689 176.870 -0.377 0.000 0.998 80 L CA -0.229 54.222 54.840 -0.647 0.000 0.820 80 L CB 1.718 42.790 42.059 -1.645 0.000 1.270 80 L HN 0.740 nan 8.230 nan 0.000 0.415 81 Q N 4.297 123.937 119.800 -0.266 0.000 2.387 81 Q HA 0.888 5.228 4.340 -0.000 0.000 0.273 81 Q C -1.801 174.067 176.000 -0.219 0.000 1.089 81 Q CA -0.692 54.978 55.803 -0.221 0.000 0.824 81 Q CB 2.565 31.212 28.738 -0.152 0.000 1.367 81 Q HN 0.794 nan 8.270 nan 0.000 0.443 82 V N -1.409 118.498 119.914 -0.012 0.000 3.062 82 V HA 0.666 4.786 4.120 -0.000 0.000 0.261 82 V C -1.046 175.061 176.094 0.022 0.000 1.772 82 V CA -0.233 62.073 62.300 0.009 0.000 0.967 82 V CB 1.052 32.875 31.823 -0.001 0.000 1.331 82 V HN 0.997 nan 8.190 nan 0.000 0.459 83 T N -2.049 112.531 114.554 0.043 0.000 2.831 83 T HA 0.599 4.949 4.350 -0.000 0.000 0.287 83 T C 1.195 175.938 174.700 0.071 0.000 1.070 83 T CA 0.160 62.287 62.100 0.045 0.000 1.010 83 T CB 1.364 70.253 68.868 0.036 0.000 1.264 83 T HN 2.154 nan 8.240 nan 0.000 0.532 84 T N -1.441 113.153 114.554 0.067 0.000 2.897 84 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 84 T C 1.264 176.030 174.700 0.109 0.000 1.084 84 T CA 1.580 63.734 62.100 0.089 0.000 1.123 84 T CB -0.782 68.129 68.868 0.073 0.000 0.865 84 T HN 0.779 nan 8.240 nan 0.000 0.496 85 E N 1.140 121.391 120.200 0.086 0.000 2.418 85 E HA -0.047 4.303 4.350 -0.000 0.000 0.197 85 E C 1.289 178.007 176.600 0.197 0.000 1.026 85 E CA 0.716 57.165 56.400 0.082 0.000 0.862 85 E CB -0.020 29.689 29.700 0.015 0.000 0.799 85 E HN 0.585 nan 8.360 nan 0.000 0.518 86 D N 0.609 121.138 120.400 0.216 0.000 2.339 86 D HA -0.010 4.630 4.640 -0.000 0.000 0.217 86 D C -0.039 176.470 176.300 0.349 0.000 1.050 86 D CA 0.372 54.561 54.000 0.315 0.000 0.856 86 D CB 0.272 41.201 40.800 0.216 0.000 0.922 86 D HN -0.015 nan 8.370 nan 0.000 0.518 87 T N 1.535 116.260 114.554 0.285 0.000 2.817 87 T HA 0.414 4.763 4.350 -0.000 0.000 0.295 87 T C 0.209 175.059 174.700 0.250 0.000 0.958 87 T CA 0.055 62.305 62.100 0.250 0.000 1.157 87 T CB 0.915 69.906 68.868 0.205 0.000 0.898 87 T HN 0.139 nan 8.240 nan 0.000 0.536 88 A N 3.253 126.172 122.820 0.165 0.000 2.544 88 A HA 0.632 4.952 4.320 -0.000 0.000 0.291 88 A C -0.372 177.161 177.584 -0.086 0.000 1.055 88 A CA -1.000 50.968 52.037 -0.116 0.000 0.651 88 A CB 0.886 19.475 19.000 -0.685 0.000 1.296 88 A HN 0.541 nan 8.150 nan 0.000 0.431 89 T N 1.501 115.918 114.554 -0.228 0.000 2.771 89 T HA 0.543 4.893 4.350 -0.000 0.000 0.291 89 T C -1.177 173.276 174.700 -0.411 0.000 0.954 89 T CA 0.616 62.579 62.100 -0.228 0.000 1.045 89 T CB -0.161 68.555 68.868 -0.254 0.000 0.917 89 T HN 0.319 nan 8.240 nan 0.000 0.484 90 Y N 2.527 122.658 120.300 -0.282 0.000 2.328 90 Y HA 0.470 5.020 4.550 -0.000 0.000 0.337 90 Y C -0.312 175.510 175.900 -0.130 0.000 1.008 90 Y CA -0.851 57.181 58.100 -0.114 0.000 1.129 90 Y CB 0.780 39.215 38.460 -0.042 0.000 1.185 90 Y HN 0.572 nan 8.280 nan 0.000 0.476 91 Y N 1.589 122.087 120.300 0.330 0.000 2.429 91 Y HA 0.535 5.085 4.550 -0.000 0.000 0.342 91 Y C 0.088 176.044 175.900 0.093 0.000 1.004 91 Y CA -1.489 56.765 58.100 0.257 0.000 1.075 91 Y CB 1.266 39.929 38.460 0.339 0.000 1.214 91 Y HN 0.680 nan 8.280 nan 0.000 0.455 92 c N 0.682 119.254 118.600 -0.046 0.000 2.364 92 c HA 1.003 5.573 4.570 -0.000 0.000 0.356 92 c C -0.009 173.888 174.090 -0.322 0.000 1.201 92 c CA -0.829 55.188 56.329 -0.519 0.000 2.227 92 c CB 0.168 42.062 42.510 -1.027 0.000 2.387 92 c HN 1.016 nan 8.230 nan 0.000 0.546 93 A N 1.553 124.135 122.820 -0.396 0.000 2.491 93 A HA 0.774 5.094 4.320 -0.000 0.000 0.293 93 A C -0.320 177.061 177.584 -0.339 0.000 1.047 93 A CA 0.277 51.980 52.037 -0.557 0.000 0.735 93 A CB 0.626 18.794 19.000 -1.386 0.000 1.281 93 A HN 1.915 nan 8.150 nan 0.000 0.398 94 G N 0.797 109.445 108.800 -0.253 0.000 2.332 94 G HA2 0.594 4.554 3.960 -0.000 0.000 0.310 94 G HA3 0.594 4.554 3.960 -0.000 0.000 0.310 94 G C -1.089 173.882 174.900 0.118 0.000 1.123 94 G CA -0.288 44.721 45.100 -0.152 0.000 0.873 94 G HN 0.552 nan 8.290 nan 0.000 0.460 95 L N 1.409 122.783 121.223 0.252 0.000 2.381 95 L HA 0.435 4.775 4.340 -0.000 0.000 0.268 95 L C 0.292 177.239 176.870 0.128 0.000 0.997 95 L CA -0.619 54.337 54.840 0.193 0.000 0.818 95 L CB 2.109 44.197 42.059 0.048 0.000 1.310 95 L HN 0.394 nan 8.230 nan 0.000 0.416 96 L N 2.528 123.664 121.223 -0.146 0.000 2.490 96 L HA -0.068 4.272 4.340 -0.000 0.000 0.274 96 L C 1.092 177.925 176.870 -0.062 0.000 1.201 96 L CA 0.278 54.910 54.840 -0.348 0.000 0.869 96 L CB 0.591 42.441 42.059 -0.348 0.000 1.123 96 L HN 0.795 nan 8.230 nan 0.000 0.484 97 W N 2.774 123.975 121.300 -0.165 0.000 2.363 97 W HA -0.262 4.398 4.660 -0.000 0.000 0.296 97 W C 1.936 178.438 176.519 -0.029 0.000 1.212 97 W CA 1.392 58.705 57.345 -0.055 0.000 1.260 97 W CB -0.052 29.471 29.460 0.106 0.000 1.131 97 W HN 0.684 nan 8.180 nan 0.000 0.530 98 Y N 2.169 122.467 120.300 -0.004 0.000 2.293 98 Y HA -0.223 4.327 4.550 0.000 0.000 0.291 98 Y C 1.766 177.576 175.900 -0.150 0.000 1.137 98 Y CA 2.900 60.961 58.100 -0.066 0.000 1.202 98 Y CB -0.262 38.174 38.460 -0.039 0.000 0.990 98 Y HN 0.158 nan 8.280 nan 0.000 0.537 99 D N -3.002 117.279 120.400 -0.198 0.000 2.573 99 D HA 0.221 4.861 4.640 -0.000 0.000 0.118 99 D C 0.930 177.124 176.300 -0.177 0.000 1.480 99 D CA 0.712 54.554 54.000 -0.262 0.000 1.470 99 D CB -0.694 40.017 40.800 -0.148 0.000 2.083 99 D HN 0.228 nan 8.370 nan 0.000 0.220 100 A N 0.624 123.471 122.820 0.045 0.000 2.969 100 A HA 0.187 4.507 4.320 -0.000 0.000 0.252 100 A C 1.096 178.786 177.584 0.176 0.000 1.377 100 A CA 1.027 53.123 52.037 0.098 0.000 0.859 100 A CB -2.459 16.589 19.000 0.080 0.000 1.077 100 A HN 1.206 nan 8.150 nan 0.000 0.671 101 G N 0.124 109.023 108.800 0.164 0.000 2.150 101 G HA2 0.448 4.408 3.960 -0.000 0.000 0.250 101 G HA3 0.448 4.408 3.960 -0.000 0.000 0.250 101 G C 0.132 175.188 174.900 0.260 0.000 1.179 101 G CA 0.947 46.180 45.100 0.223 0.000 0.934 101 G HN 1.328 nan 8.290 nan 0.000 0.453 102 S N 1.870 117.691 115.700 0.203 0.000 2.647 102 S HA 0.509 4.979 4.470 -0.000 0.000 0.300 102 S C -1.145 173.564 174.600 0.183 0.000 1.129 102 S CA -0.570 57.741 58.200 0.184 0.000 1.029 102 S CB 1.147 64.362 63.200 0.024 0.000 1.007 102 S HN 0.606 nan 8.310 nan 0.000 0.484 103 W N 1.502 122.779 121.300 -0.038 0.000 2.627 103 W HA 0.703 5.363 4.660 -0.000 0.000 0.339 103 W C 0.798 177.326 176.519 0.015 0.000 1.058 103 W CA -0.690 56.641 57.345 -0.024 0.000 1.223 103 W CB 0.657 30.063 29.460 -0.089 0.000 1.389 103 W HN 0.822 nan 8.180 nan 0.000 0.541 104 G N 1.250 110.211 108.800 0.268 0.000 2.653 104 G HA2 0.154 4.114 3.960 -0.000 0.000 0.265 104 G HA3 0.154 4.114 3.960 -0.000 0.000 0.265 104 G C 0.790 175.889 174.900 0.331 0.000 1.237 104 G CA -0.303 44.925 45.100 0.214 0.000 0.946 104 G HN 0.521 nan 8.290 nan 0.000 0.522 105 Q N -0.321 119.608 119.800 0.216 0.000 2.364 105 Q HA 0.162 4.502 4.340 -0.000 0.000 0.207 105 Q C 0.948 177.097 176.000 0.247 0.000 0.970 105 Q CA 1.147 57.073 55.803 0.204 0.000 0.888 105 Q CB -0.697 28.100 28.738 0.099 0.000 0.951 105 Q HN 1.911 nan 8.270 nan 0.000 0.469 106 G N 0.253 109.157 108.800 0.174 0.000 2.777 106 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 106 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 106 G C -1.011 173.813 174.900 -0.126 0.000 1.177 106 G CA -0.056 44.914 45.100 -0.217 0.000 0.775 106 G HN 0.403 nan 8.290 nan 0.000 0.613 107 T N 1.226 115.705 114.554 -0.125 0.000 2.848 107 T HA 0.567 4.917 4.350 -0.000 0.000 0.285 107 T C -0.013 174.661 174.700 -0.042 0.000 0.995 107 T CA -0.452 61.614 62.100 -0.056 0.000 0.970 107 T CB 1.125 69.982 68.868 -0.018 0.000 0.976 107 T HN 1.592 nan 8.240 nan 0.000 0.441 108 L N 6.616 127.810 121.223 -0.048 0.000 2.367 108 L HA 0.626 4.966 4.340 -0.000 0.000 0.275 108 L C -0.919 175.950 176.870 -0.002 0.000 1.129 108 L CA 0.207 55.038 54.840 -0.016 0.000 0.839 108 L CB 0.684 42.718 42.059 -0.042 0.000 1.133 108 L HN 0.449 nan 8.230 nan 0.000 0.453 109 V N 4.588 124.543 119.914 0.068 0.000 2.409 109 V HA 0.424 4.544 4.120 -0.000 0.000 0.291 109 V C 0.094 176.220 176.094 0.054 0.000 1.020 109 V CA -0.523 61.774 62.300 -0.006 0.000 0.848 109 V CB 1.544 33.266 31.823 -0.168 0.000 0.990 109 V HN 0.863 nan 8.190 nan 0.000 0.430 110 T N 4.618 119.183 114.554 0.019 0.000 2.749 110 T HA 0.446 4.796 4.350 -0.000 0.000 0.287 110 T C -0.145 174.609 174.700 0.090 0.000 0.970 110 T CA -0.277 61.866 62.100 0.072 0.000 0.980 110 T CB 1.406 70.293 68.868 0.032 0.000 0.924 110 T HN 0.339 nan 8.240 nan 0.000 0.456 111 V N 3.838 123.824 119.914 0.119 0.000 2.348 111 V HA 0.662 4.782 4.120 -0.000 0.000 0.270 111 V C 0.197 176.372 176.094 0.135 0.000 1.037 111 V CA -0.197 62.163 62.300 0.102 0.000 0.872 111 V CB 0.848 32.722 31.823 0.085 0.000 1.002 111 V HN 0.932 nan 8.190 nan 0.000 0.464 112 S N 3.477 119.266 115.700 0.149 0.000 2.552 112 S HA 0.659 5.129 4.470 -0.000 0.000 0.272 112 S C 0.458 175.129 174.600 0.119 0.000 1.150 112 S CA 0.236 58.533 58.200 0.162 0.000 0.849 112 S CB 1.999 65.392 63.200 0.322 0.000 1.113 112 S HN 0.854 nan 8.310 nan 0.000 0.458 113 A N 1.940 124.792 122.820 0.053 0.000 2.251 113 A HA 0.686 5.006 4.320 -0.000 0.000 0.209 113 A C 1.078 178.658 177.584 -0.007 0.000 1.187 113 A CA 0.673 52.724 52.037 0.024 0.000 0.823 113 A CB -0.711 18.289 19.000 -0.000 0.000 0.846 113 A HN 1.311 nan 8.150 nan 0.000 0.486 114 A N 0.935 123.713 122.820 -0.070 0.000 2.386 114 A HA 0.450 4.770 4.320 -0.000 0.000 0.248 114 A C 0.487 178.025 177.584 -0.077 0.000 1.082 114 A CA -0.165 51.721 52.037 -0.251 0.000 0.789 114 A CB 0.030 18.565 19.000 -0.776 0.000 1.025 114 A HN 0.585 nan 8.150 nan 0.000 0.490 115 K N 1.130 121.482 120.400 -0.079 0.000 2.218 115 K HA 0.377 4.697 4.320 -0.000 0.000 0.276 115 K C -0.512 176.239 176.600 0.252 0.000 1.022 115 K CA -0.233 56.101 56.287 0.079 0.000 0.946 115 K CB 0.467 32.988 32.500 0.035 0.000 1.000 115 K HN 0.425 nan 8.250 nan 0.000 0.468 116 T N 2.936 117.669 114.554 0.299 0.000 2.908 116 T HA 0.056 4.406 4.350 -0.000 0.000 0.301 116 T C -0.491 174.372 174.700 0.273 0.000 1.019 116 T CA 0.191 62.494 62.100 0.338 0.000 1.152 116 T CB 0.287 69.277 68.868 0.205 0.000 0.966 116 T HN 0.647 nan 8.240 nan 0.000 0.540 117 T N 2.557 117.318 114.554 0.344 0.000 2.991 117 T HA 0.599 4.949 4.350 -0.000 0.000 0.303 117 T C -0.068 174.775 174.700 0.239 0.000 1.015 117 T CA -0.734 61.510 62.100 0.239 0.000 1.007 117 T CB 1.532 70.513 68.868 0.189 0.000 1.034 117 T HN 0.741 nan 8.240 nan 0.000 0.446 118 A N 4.856 127.781 122.820 0.176 0.000 2.407 118 A HA 0.691 5.011 4.320 -0.000 0.000 0.248 118 A C -2.165 175.436 177.584 0.029 0.000 1.082 118 A CA -1.218 50.896 52.037 0.127 0.000 0.785 118 A CB -0.224 18.840 19.000 0.107 0.000 1.020 118 A HN 0.544 nan 8.150 nan 0.000 0.489 119 P HA 0.256 nan 4.420 nan 0.000 0.276 119 P C -0.598 176.644 177.300 -0.097 0.000 1.244 119 P CA -0.275 62.799 63.100 -0.044 0.000 0.801 119 P CB 1.042 32.643 31.700 -0.164 0.000 1.006 120 S N 0.194 115.802 115.700 -0.153 0.000 2.508 120 S HA 0.396 4.866 4.470 -0.000 0.000 0.284 120 S C -0.073 174.180 174.600 -0.577 0.000 1.192 120 S CA -0.605 57.369 58.200 -0.375 0.000 1.070 120 S CB 0.792 63.718 63.200 -0.457 0.000 1.004 120 S HN 0.215 nan 8.310 nan 0.000 0.493 121 V N 4.223 123.801 119.914 -0.558 0.000 2.378 121 V HA 0.402 4.522 4.120 -0.000 0.000 0.288 121 V C -1.451 174.429 176.094 -0.357 0.000 1.016 121 V CA -0.650 61.415 62.300 -0.392 0.000 0.840 121 V CB 0.487 32.181 31.823 -0.215 0.000 0.994 121 V HN 0.777 nan 8.190 nan 0.000 0.431 122 Y N 6.218 126.534 120.300 0.027 0.000 2.377 122 Y HA 0.568 5.118 4.550 -0.000 0.000 0.339 122 Y C -2.164 173.771 175.900 0.057 0.000 1.011 122 Y CA -3.272 54.853 58.100 0.042 0.000 1.093 122 Y CB 1.966 40.454 38.460 0.046 0.000 1.201 122 Y HN 0.407 nan 8.280 nan 0.000 0.455 123 P HA 0.253 nan 4.420 nan 0.000 0.279 123 P C -0.961 176.447 177.300 0.181 0.000 1.239 123 P CA -0.180 63.037 63.100 0.194 0.000 0.789 123 P CB 1.420 33.227 31.700 0.178 0.000 0.933 124 L N 2.553 123.880 121.223 0.174 0.000 2.313 124 L HA 0.543 4.883 4.340 -0.000 0.000 0.273 124 L C 0.616 177.537 176.870 0.084 0.000 1.028 124 L CA -0.781 54.133 54.840 0.123 0.000 0.871 124 L CB 1.129 43.260 42.059 0.119 0.000 1.242 124 L HN 0.354 nan 8.230 nan 0.000 0.434 125 A N 5.396 128.272 122.820 0.092 0.000 2.310 125 A HA 0.795 5.115 4.320 -0.000 0.000 0.299 125 A C -2.204 175.417 177.584 0.061 0.000 1.147 125 A CA -1.299 50.796 52.037 0.098 0.000 0.818 125 A CB 0.239 19.360 19.000 0.201 0.000 1.096 125 A HN 0.423 nan 8.150 nan 0.000 0.495 126 P HA 0.261 nan 4.420 nan 0.000 0.272 126 P C 0.139 177.485 177.300 0.078 0.000 1.223 126 P CA -0.100 63.012 63.100 0.020 0.000 0.784 126 P CB 0.636 32.322 31.700 -0.023 0.000 0.923 127 V N 0.111 120.055 119.914 0.051 0.000 2.811 127 V HA 0.022 4.142 4.120 -0.000 0.000 0.302 127 V C 1.583 177.718 176.094 0.068 0.000 1.063 127 V CA -0.292 62.041 62.300 0.055 0.000 1.088 127 V CB -0.363 31.481 31.823 0.034 0.000 0.982 127 V HN 0.694 nan 8.190 nan 0.000 0.485 128 C N 3.624 122.964 119.300 0.067 0.000 2.401 128 C HA -0.074 4.386 4.460 -0.000 0.000 0.276 128 C C 2.810 177.834 174.990 0.056 0.000 1.233 128 C CA 1.888 60.947 59.018 0.069 0.000 1.753 128 C CB -1.778 25.992 27.740 0.050 0.000 2.029 128 C HN 1.195 nan 8.230 nan 0.000 0.478 129 G N -0.804 108.021 108.800 0.041 0.000 2.479 129 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.220 129 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.220 129 G C 0.384 175.304 174.900 0.032 0.000 1.115 129 G CA 1.012 46.131 45.100 0.032 0.000 0.757 129 G HN 0.510 nan 8.290 nan 0.000 0.560 134 T N -0.478 114.108 114.554 0.052 0.000 3.122 134 T HA 0.571 4.921 4.350 -0.000 0.000 0.250 134 T C 1.159 175.879 174.700 0.033 0.000 1.067 134 T CA 0.385 62.510 62.100 0.041 0.000 0.966 134 T CB 0.290 69.177 68.868 0.032 0.000 1.002 134 T HN 0.651 nan 8.240 nan 0.000 0.542 135 G N 1.200 110.018 108.800 0.032 0.000 2.583 135 G HA2 0.441 4.401 3.960 -0.000 0.000 0.280 135 G HA3 0.441 4.401 3.960 -0.000 0.000 0.280 135 G C 1.072 175.986 174.900 0.024 0.000 1.376 135 G CA -0.019 45.094 45.100 0.023 0.000 1.043 135 G HN 0.276 nan 8.290 nan 0.000 0.538 136 S N -1.338 114.372 115.700 0.016 0.000 2.387 136 S HA 0.099 4.569 4.470 -0.000 0.000 0.226 136 S C 1.153 175.760 174.600 0.012 0.000 1.026 136 S CA 0.903 59.112 58.200 0.014 0.000 0.972 136 S CB -0.106 63.099 63.200 0.009 0.000 0.814 136 S HN 0.347 nan 8.310 nan 0.000 0.477 137 S N 0.041 115.743 115.700 0.003 0.000 2.621 137 S HA 0.777 5.247 4.470 -0.000 0.000 0.302 137 S C -1.020 173.569 174.600 -0.018 0.000 1.093 137 S CA -0.617 57.575 58.200 -0.012 0.000 1.017 137 S CB 2.027 65.212 63.200 -0.024 0.000 1.077 137 S HN 0.352 nan 8.310 nan 0.000 0.517 138 V N 1.592 121.475 119.914 -0.052 0.000 2.841 138 V HA 0.679 4.799 4.120 -0.000 0.000 0.310 138 V C -1.095 174.893 176.094 -0.176 0.000 1.090 138 V CA -0.204 62.043 62.300 -0.088 0.000 0.930 138 V CB 2.381 34.170 31.823 -0.056 0.000 1.014 138 V HN 0.915 nan 8.190 nan 0.000 0.425 139 T N 7.346 121.795 114.554 -0.175 0.000 2.807 139 T HA 0.769 5.119 4.350 -0.000 0.000 0.279 139 T C -0.793 173.752 174.700 -0.259 0.000 0.993 139 T CA -0.188 61.792 62.100 -0.199 0.000 0.970 139 T CB 1.229 70.039 68.868 -0.097 0.000 0.950 139 T HN 0.486 nan 8.240 nan 0.000 0.441 140 L N 1.615 122.635 121.223 -0.339 0.000 2.279 140 L HA 0.978 5.318 4.340 -0.000 0.000 0.262 140 L C 0.637 177.403 176.870 -0.173 0.000 1.019 140 L CA -0.536 54.106 54.840 -0.330 0.000 0.823 140 L CB 2.014 43.753 42.059 -0.533 0.000 1.358 140 L HN 0.836 nan 8.230 nan 0.000 0.432 141 G N -1.274 107.549 108.800 0.038 0.000 2.687 141 G HA2 0.634 4.594 3.960 -0.000 0.000 0.291 141 G HA3 0.634 4.594 3.960 -0.000 0.000 0.291 141 G C -2.163 173.002 174.900 0.442 0.000 1.420 141 G CA -0.423 44.840 45.100 0.273 0.000 0.796 141 G HN 0.620 nan 8.290 nan 0.000 0.485 142 c N -0.565 118.284 118.600 0.415 0.000 2.686 142 c HA 0.690 5.260 4.570 -0.000 0.000 0.318 142 c C -1.043 173.152 174.090 0.175 0.000 1.160 142 c CA -0.564 55.901 56.329 0.227 0.000 1.396 142 c CB 0.949 43.454 42.510 -0.008 0.000 1.924 142 c HN 0.776 nan 8.230 nan 0.000 0.471 143 L N 4.673 125.989 121.223 0.155 0.000 2.319 143 L HA 0.752 5.092 4.340 -0.000 0.000 0.281 143 L C -0.766 176.158 176.870 0.091 0.000 1.005 143 L CA 0.014 54.952 54.840 0.164 0.000 0.828 143 L CB 1.487 43.689 42.059 0.238 0.000 1.227 143 L HN 0.486 nan 8.230 nan 0.000 0.415 144 V N 5.598 125.563 119.914 0.085 0.000 2.311 144 V HA 0.477 4.597 4.120 -0.000 0.000 0.275 144 V C -0.049 176.144 176.094 0.165 0.000 1.022 144 V CA -0.617 61.703 62.300 0.034 0.000 0.830 144 V CB 0.991 32.804 31.823 -0.015 0.000 1.012 144 V HN 0.753 nan 8.190 nan 0.000 0.452 145 K N 3.143 123.595 120.400 0.088 0.000 2.316 145 K HA 0.671 4.991 4.320 -0.000 0.000 0.251 145 K C 0.636 177.316 176.600 0.134 0.000 0.934 145 K CA 0.142 56.518 56.287 0.148 0.000 0.802 145 K CB 1.790 34.408 32.500 0.197 0.000 1.171 145 K HN 0.855 nan 8.250 nan 0.000 0.426 146 G N 2.675 111.534 108.800 0.098 0.000 2.171 146 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.238 146 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.238 146 G C -0.803 174.156 174.900 0.099 0.000 1.039 146 G CA 0.757 45.895 45.100 0.063 0.000 0.759 146 G HN 0.636 nan 8.290 nan 0.000 0.501 147 Y N -1.977 118.349 120.300 0.044 0.000 2.567 147 Y HA 0.892 5.443 4.550 0.000 0.000 0.333 147 Y C -0.473 175.582 175.900 0.257 0.000 1.106 147 Y CA -3.032 55.055 58.100 -0.021 0.000 1.157 147 Y CB 1.506 39.740 38.460 -0.376 0.000 1.277 147 Y HN 0.463 nan 8.280 nan 0.000 0.490 148 F N 2.814 122.903 119.950 0.231 0.000 2.672 148 F HA 0.606 5.133 4.527 0.000 0.000 0.311 148 F C -3.003 173.053 175.800 0.425 0.000 1.113 148 F CA -2.185 56.010 58.000 0.324 0.000 0.996 148 F CB 2.257 41.362 39.000 0.175 0.000 1.286 148 F HN 0.452 nan 8.300 nan 0.000 0.441 149 P HA 0.206 nan 4.420 nan 0.000 0.293 149 P C -0.889 176.321 177.300 -0.149 0.000 1.304 149 P CA -0.216 62.362 63.100 -0.870 0.000 0.767 149 P CB 0.941 32.172 31.700 -0.780 0.000 1.247 150 E N 0.249 120.218 120.200 -0.385 0.000 2.409 150 E HA 0.171 4.521 4.350 -0.000 0.000 0.257 150 E C -1.745 174.780 176.600 -0.125 0.000 1.150 150 E CA -0.839 55.416 56.400 -0.241 0.000 0.942 150 E CB -0.416 29.026 29.700 -0.429 0.000 0.979 150 E HN 0.446 nan 8.360 nan 0.000 0.447 151 P HA 0.257 nan 4.420 nan 0.000 0.286 151 P C -0.661 176.615 177.300 -0.039 0.000 1.292 151 P CA -0.539 62.524 63.100 -0.062 0.000 0.842 151 P CB 1.084 32.739 31.700 -0.074 0.000 1.207 152 V N -3.304 116.517 119.914 -0.156 0.000 2.994 152 V HA 0.849 4.969 4.120 -0.000 0.000 0.318 152 V C -0.039 175.969 176.094 -0.144 0.000 1.085 152 V CA -0.712 61.458 62.300 -0.217 0.000 0.998 152 V CB 1.005 32.539 31.823 -0.482 0.000 1.063 152 V HN 0.778 nan 8.190 nan 0.000 0.447 153 T N 1.069 115.543 114.554 -0.135 0.000 2.855 153 T HA 0.803 5.153 4.350 -0.000 0.000 0.281 153 T C -0.695 173.918 174.700 -0.144 0.000 1.007 153 T CA -0.525 61.507 62.100 -0.112 0.000 1.009 153 T CB 1.693 70.508 68.868 -0.089 0.000 0.983 153 T HN 1.077 nan 8.240 nan 0.000 0.455 163 S N -0.612 115.117 115.700 0.047 0.000 3.476 163 S HA -0.163 4.307 4.470 -0.000 0.000 0.309 163 S C 1.262 175.877 174.600 0.024 0.000 1.222 163 S CA 1.900 60.111 58.200 0.018 0.000 0.922 163 S CB -1.347 61.863 63.200 0.018 0.000 1.023 163 S HN 1.151 nan 8.310 nan 0.000 0.591 164 G N -0.367 108.460 108.800 0.046 0.000 2.213 164 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.236 164 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.236 164 G C 0.870 175.801 174.900 0.052 0.000 0.991 164 G CA 0.846 45.974 45.100 0.046 0.000 0.629 164 G HN 1.630 nan 8.290 nan 0.000 0.517 165 S N -0.973 114.761 115.700 0.057 0.000 2.489 165 S HA 0.397 4.867 4.470 -0.000 0.000 0.228 165 S C 0.921 175.552 174.600 0.051 0.000 0.995 165 S CA 1.107 59.335 58.200 0.047 0.000 0.934 165 S CB 0.322 63.548 63.200 0.044 0.000 0.771 165 S HN 1.055 nan 8.310 nan 0.000 0.522 166 L N 2.872 124.144 121.223 0.082 0.000 2.297 166 L HA 0.550 4.890 4.340 -0.000 0.000 0.277 166 L C 0.647 177.556 176.870 0.064 0.000 1.040 166 L CA -0.088 54.789 54.840 0.062 0.000 0.867 166 L CB 1.004 43.111 42.059 0.079 0.000 1.244 166 L HN 0.284 nan 8.230 nan 0.000 0.433 167 S N 0.210 115.920 115.700 0.016 0.000 2.554 167 S HA 0.185 4.655 4.470 -0.000 0.000 0.227 167 S C 0.650 175.224 174.600 -0.045 0.000 1.050 167 S CA 0.248 58.455 58.200 0.012 0.000 0.927 167 S CB -0.097 63.111 63.200 0.014 0.000 0.859 167 S HN 0.594 nan 8.310 nan 0.000 0.494 168 S N 1.170 116.833 115.700 -0.063 0.000 2.617 168 S HA 0.693 5.163 4.470 -0.000 0.000 0.269 168 S C 0.864 175.373 174.600 -0.151 0.000 1.292 168 S CA -0.033 58.111 58.200 -0.094 0.000 1.010 168 S CB 0.348 63.506 63.200 -0.069 0.000 0.944 168 S HN 1.736 nan 8.310 nan 0.000 0.536 172 H N 1.992 121.017 119.070 -0.074 0.000 2.800 172 H HA 0.514 5.070 4.556 0.000 0.000 0.322 172 H C -0.611 174.536 175.328 -0.302 0.000 0.979 172 H CA -0.383 55.503 56.048 -0.269 0.000 1.277 172 H CB 2.130 31.666 29.762 -0.378 0.000 1.484 172 H HN 0.564 nan 8.280 nan 0.000 0.512 173 T N 5.015 119.460 114.554 -0.182 0.000 2.756 173 T HA 0.313 4.663 4.350 -0.000 0.000 0.290 173 T C 0.236 174.816 174.700 -0.200 0.000 0.985 173 T CA -0.447 61.618 62.100 -0.059 0.000 0.955 173 T CB 0.115 69.006 68.868 0.038 0.000 0.930 173 T HN 0.180 nan 8.240 nan 0.000 0.451 174 F N 3.616 123.639 119.950 0.122 0.000 2.377 174 F HA 0.426 4.953 4.527 0.000 0.000 0.328 174 F C -1.701 174.154 175.800 0.092 0.000 1.094 174 F CA -2.525 55.535 58.000 0.099 0.000 1.093 174 F CB 0.233 39.289 39.000 0.092 0.000 1.214 174 F HN 0.334 nan 8.300 nan 0.000 0.518 175 P HA 0.125 nan 4.420 nan 0.000 0.266 175 P C -0.819 176.609 177.300 0.212 0.000 1.195 175 P CA -0.223 62.987 63.100 0.184 0.000 0.768 175 P CB 0.393 32.186 31.700 0.154 0.000 0.838 176 A N 2.939 125.878 122.820 0.200 0.000 2.406 176 A HA 0.335 4.655 4.320 -0.000 0.000 0.243 176 A C -0.148 177.588 177.584 0.253 0.000 1.082 176 A CA -0.211 51.976 52.037 0.249 0.000 0.786 176 A CB 0.242 19.409 19.000 0.279 0.000 1.029 176 A HN 0.449 nan 8.150 nan 0.000 0.495 177 V N 2.856 122.897 119.914 0.212 0.000 2.495 177 V HA 0.568 4.688 4.120 -0.000 0.000 0.298 177 V C -0.855 175.254 176.094 0.024 0.000 1.031 177 V CA -0.742 61.631 62.300 0.122 0.000 0.871 177 V CB 1.386 33.246 31.823 0.062 0.000 0.988 177 V HN 0.910 nan 8.190 nan 0.000 0.432 178 L N 6.393 127.561 121.223 -0.091 0.000 2.282 178 L HA 0.661 5.001 4.340 -0.000 0.000 0.288 178 L C -0.490 176.248 176.870 -0.221 0.000 1.033 178 L CA 0.547 55.151 54.840 -0.393 0.000 0.807 178 L CB 1.313 43.083 42.059 -0.481 0.000 1.209 178 L HN 0.852 nan 8.230 nan 0.000 0.423 179 Q N 3.695 123.353 119.800 -0.237 0.000 2.268 179 Q HA 0.564 4.904 4.340 -0.000 0.000 0.266 179 Q C -0.749 175.153 176.000 -0.162 0.000 1.006 179 Q CA -0.383 55.329 55.803 -0.151 0.000 0.824 179 Q CB 1.715 30.395 28.738 -0.095 0.000 1.306 179 Q HN 0.986 nan 8.270 nan 0.000 0.424 184 L N 0.604 121.661 121.223 -0.277 0.000 2.401 184 L HA 0.498 4.838 4.340 -0.000 0.000 0.266 184 L C -0.878 175.773 176.870 -0.365 0.000 0.991 184 L CA -0.941 53.786 54.840 -0.188 0.000 0.818 184 L CB 1.863 43.858 42.059 -0.107 0.000 1.321 184 L HN -0.186 nan 8.230 nan 0.000 0.413 185 Y N 0.263 120.347 120.300 -0.360 0.000 2.352 185 Y HA 0.543 5.093 4.550 0.000 0.000 0.326 185 Y C 0.351 175.987 175.900 -0.440 0.000 1.166 185 Y CA -0.300 57.480 58.100 -0.533 0.000 1.182 185 Y CB 2.136 39.936 38.460 -1.099 0.000 1.216 185 Y HN 0.386 nan 8.280 nan 0.000 0.474 186 T N 4.265 118.826 114.554 0.013 0.000 2.886 186 T HA 0.618 4.968 4.350 -0.000 0.000 0.292 186 T C -1.533 173.297 174.700 0.217 0.000 1.012 186 T CA -0.699 61.480 62.100 0.131 0.000 0.982 186 T CB 1.314 70.237 68.868 0.092 0.000 1.018 186 T HN 0.562 nan 8.240 nan 0.000 0.451 187 L N 2.281 123.668 121.223 0.272 0.000 2.409 187 L HA 0.879 5.219 4.340 -0.000 0.000 0.262 187 L C -0.776 176.221 176.870 0.212 0.000 0.992 187 L CA -0.416 54.576 54.840 0.253 0.000 0.817 187 L CB 2.050 44.281 42.059 0.286 0.000 1.350 187 L HN 0.814 nan 8.230 nan 0.000 0.411 188 S N 1.714 117.563 115.700 0.248 0.000 2.632 188 S HA 0.834 5.304 4.470 -0.000 0.000 0.289 188 S C -0.886 173.959 174.600 0.409 0.000 1.115 188 S CA -0.654 57.700 58.200 0.256 0.000 0.889 188 S CB 1.835 65.132 63.200 0.163 0.000 1.116 188 S HN 0.746 nan 8.310 nan 0.000 0.486 189 S N 0.628 116.571 115.700 0.405 0.000 2.548 189 S HA 0.751 5.221 4.470 -0.000 0.000 0.276 189 S C -0.819 174.104 174.600 0.539 0.000 1.129 189 S CA -0.446 58.054 58.200 0.501 0.000 0.931 189 S CB 1.321 64.790 63.200 0.448 0.000 1.068 189 S HN 1.398 nan 8.310 nan 0.000 0.480 190 S N 2.560 118.531 115.700 0.451 0.000 2.578 190 S HA 0.865 5.335 4.470 -0.000 0.000 0.301 190 S C -0.827 173.708 174.600 -0.108 0.000 1.091 190 S CA -0.706 57.621 58.200 0.212 0.000 1.032 190 S CB 1.581 64.938 63.200 0.261 0.000 1.064 190 S HN 1.025 nan 8.310 nan 0.000 0.508 191 V N 1.618 121.263 119.914 -0.449 0.000 2.760 191 V HA 0.732 4.851 4.120 -0.000 0.000 0.309 191 V C -1.099 174.723 176.094 -0.455 0.000 1.077 191 V CA -0.132 61.769 62.300 -0.665 0.000 0.910 191 V CB 2.312 33.303 31.823 -1.386 0.000 1.008 191 V HN 1.146 nan 8.190 nan 0.000 0.424 192 T N 5.962 120.316 114.554 -0.332 0.000 2.812 192 T HA 0.710 5.060 4.350 -0.000 0.000 0.282 192 T C -0.536 174.040 174.700 -0.207 0.000 0.990 192 T CA -0.277 61.686 62.100 -0.228 0.000 0.960 192 T CB 1.377 70.168 68.868 -0.129 0.000 0.948 192 T HN 1.109 nan 8.240 nan 0.000 0.438 193 V N 0.507 120.311 119.914 -0.183 0.000 3.141 193 V HA 0.745 4.865 4.120 -0.000 0.000 0.312 193 V C 0.053 176.110 176.094 -0.062 0.000 1.157 193 V CA -1.063 61.164 62.300 -0.120 0.000 1.041 193 V CB 1.558 33.307 31.823 -0.124 0.000 1.071 193 V HN 0.710 nan 8.190 nan 0.000 0.441 194 T N 1.739 116.278 114.554 -0.025 0.000 2.888 194 T HA 0.128 4.478 4.350 -0.000 0.000 0.301 194 T C 1.246 175.969 174.700 0.038 0.000 1.001 194 T CA 1.047 63.150 62.100 0.004 0.000 1.147 194 T CB 1.110 69.983 68.868 0.009 0.000 0.931 194 T HN 1.017 nan 8.240 nan 0.000 0.541 195 S N 2.924 118.652 115.700 0.047 0.000 2.383 195 S HA -0.063 4.407 4.470 -0.000 0.000 0.227 195 S C 1.515 176.187 174.600 0.119 0.000 1.026 195 S CA 1.005 59.261 58.200 0.093 0.000 0.981 195 S CB -0.231 63.014 63.200 0.076 0.000 0.818 195 S HN 0.888 nan 8.310 nan 0.000 0.472 199 W N 3.689 124.985 121.300 -0.008 0.000 2.739 199 W HA 0.748 5.408 4.660 -0.000 0.000 0.331 199 W C -2.930 173.590 176.519 0.001 0.000 1.049 199 W CA -1.673 55.670 57.345 -0.004 0.000 1.234 199 W CB 2.158 31.611 29.460 -0.012 0.000 1.404 199 W HN -0.009 nan 8.180 nan 0.000 0.477 203 Q N 2.911 122.746 119.800 0.060 0.000 2.372 203 Q HA 0.558 4.898 4.340 -0.000 0.000 0.259 203 Q C -0.313 175.803 176.000 0.193 0.000 0.993 203 Q CA -0.323 55.543 55.803 0.106 0.000 0.854 203 Q CB 1.594 30.396 28.738 0.106 0.000 1.231 203 Q HN 0.492 nan 8.270 nan 0.000 0.462 204 S N 2.775 118.567 115.700 0.154 0.000 2.593 204 S HA 0.539 5.009 4.470 -0.000 0.000 0.269 204 S C 0.031 174.785 174.600 0.255 0.000 1.334 204 S CA -0.453 57.880 58.200 0.223 0.000 1.015 204 S CB 0.699 63.986 63.200 0.144 0.000 0.912 204 S HN 0.536 nan 8.310 nan 0.000 0.541 205 I N 1.386 122.149 120.570 0.321 0.000 2.534 205 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 205 I C -0.239 176.079 176.117 0.334 0.000 1.077 205 I CA -0.355 61.116 61.300 0.284 0.000 1.051 205 I CB 2.414 40.503 38.000 0.148 0.000 1.234 205 I HN 0.702 nan 8.210 nan 0.000 0.425 209 N N 1.787 120.276 118.700 -0.352 0.000 2.457 209 N HA 0.631 5.371 4.740 -0.000 0.000 0.250 209 N C -0.673 174.699 175.510 -0.231 0.000 0.982 209 N CA -0.500 52.421 53.050 -0.214 0.000 0.941 209 N CB 1.893 40.297 38.487 -0.138 0.000 1.120 209 N HN 0.682 nan 8.380 nan 0.000 0.505 210 V N 1.136 120.933 119.914 -0.195 0.000 2.459 210 V HA 0.839 4.959 4.120 -0.000 0.000 0.295 210 V C -0.194 175.815 176.094 -0.141 0.000 1.029 210 V CA -0.778 61.407 62.300 -0.191 0.000 0.874 210 V CB 1.371 33.067 31.823 -0.210 0.000 0.985 210 V HN 0.768 nan 8.190 nan 0.000 0.438 211 A N 2.870 125.612 122.820 -0.130 0.000 2.386 211 A HA 0.727 5.047 4.320 -0.000 0.000 0.311 211 A C -0.788 176.759 177.584 -0.061 0.000 1.068 211 A CA -0.512 51.473 52.037 -0.087 0.000 0.743 211 A CB 1.150 20.102 19.000 -0.079 0.000 1.258 211 A HN 0.990 nan 8.150 nan 0.000 0.429 212 H N 3.866 122.840 119.070 -0.159 0.000 2.675 212 H HA 0.284 4.840 4.556 -0.000 0.000 0.258 212 H C -2.290 172.975 175.328 -0.105 0.000 1.271 212 H CA -1.879 54.067 56.048 -0.170 0.000 1.462 212 H CB 1.532 31.187 29.762 -0.178 0.000 1.467 212 H HN 0.367 nan 8.280 nan 0.000 0.501 213 P HA -0.163 nan 4.420 nan 0.000 0.216 213 P C 1.407 178.511 177.300 -0.326 0.000 1.150 213 P CA 1.763 64.725 63.100 -0.231 0.000 0.843 213 P CB 0.211 31.808 31.700 -0.172 0.000 0.787 214 A N -0.153 122.319 122.820 -0.580 0.000 1.972 214 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 214 A C 2.110 179.516 177.584 -0.296 0.000 1.169 214 A CA 2.165 53.939 52.037 -0.439 0.000 0.635 214 A CB -1.274 17.457 19.000 -0.448 0.000 0.810 214 A HN 0.366 nan 8.150 nan 0.000 0.446 215 S N -2.187 113.318 115.700 -0.326 0.000 2.557 215 S HA 0.270 4.740 4.470 -0.000 0.000 0.223 215 S C 0.557 175.139 174.600 -0.030 0.000 0.969 215 S CA 0.698 58.879 58.200 -0.032 0.000 0.927 215 S CB -0.267 63.052 63.200 0.197 0.000 0.806 215 S HN 0.755 nan 8.310 nan 0.000 0.489 216 S N 0.817 116.466 115.700 -0.085 0.000 3.581 216 S HA -0.133 4.337 4.470 -0.000 0.000 0.354 216 S C 0.053 174.638 174.600 -0.025 0.000 1.059 216 S CA 1.046 59.213 58.200 -0.055 0.000 1.060 216 S CB -2.329 60.846 63.200 -0.040 0.000 0.908 216 S HN 0.769 nan 8.310 nan 0.000 0.475 217 T N 2.040 116.589 114.554 -0.007 0.000 2.823 217 T HA 0.548 4.898 4.350 -0.000 0.000 0.279 217 T C -0.106 174.587 174.700 -0.013 0.000 0.998 217 T CA -0.650 61.453 62.100 0.007 0.000 0.994 217 T CB 1.529 70.424 68.868 0.044 0.000 0.960 217 T HN 0.181 nan 8.240 nan 0.000 0.448 218 K N 1.815 122.198 120.400 -0.028 0.000 2.422 218 K HA 0.756 5.075 4.320 -0.000 0.000 0.251 218 K C -1.437 175.133 176.600 -0.051 0.000 0.933 218 K CA -0.896 55.363 56.287 -0.046 0.000 0.798 218 K CB 2.672 35.145 32.500 -0.045 0.000 1.238 218 K HN 0.269 nan 8.250 nan 0.000 0.428 219 V N 1.885 121.755 119.914 -0.073 0.000 2.709 219 V HA 0.285 4.405 4.120 -0.000 0.000 0.308 219 V C -1.134 174.911 176.094 -0.081 0.000 1.062 219 V CA -0.873 61.383 62.300 -0.072 0.000 0.901 219 V CB 2.110 33.878 31.823 -0.091 0.000 1.003 219 V HN 0.738 nan 8.190 nan 0.000 0.425 220 D N 3.549 123.915 120.400 -0.056 0.000 2.446 220 D HA 0.311 4.951 4.640 -0.000 0.000 0.251 220 D C -0.542 175.742 176.300 -0.028 0.000 1.137 220 D CA -0.538 53.430 54.000 -0.053 0.000 0.890 220 D CB 2.170 42.952 40.800 -0.030 0.000 1.071 220 D HN 0.313 nan 8.370 nan 0.000 0.528 221 K N 1.926 122.301 120.400 -0.041 0.000 2.281 221 K HA 0.181 4.501 4.320 -0.000 0.000 0.272 221 K C -0.266 176.369 176.600 0.059 0.000 1.048 221 K CA -0.645 55.646 56.287 0.006 0.000 0.898 221 K CB 0.965 33.462 32.500 -0.005 0.000 1.128 221 K HN 0.042 nan 8.250 nan 0.000 0.460 222 K N 5.444 125.897 120.400 0.090 0.000 2.368 222 K HA 0.146 4.466 4.320 -0.000 0.000 0.282 222 K C 0.010 176.723 176.600 0.188 0.000 1.035 222 K CA -0.526 55.847 56.287 0.143 0.000 0.973 222 K CB 0.437 33.010 32.500 0.122 0.000 0.957 222 K HN 0.469 nan 8.250 nan 0.000 0.474 227 P HA 0.122 nan 4.420 nan 0.000 0.267 227 P C -0.084 177.296 177.300 0.134 0.000 1.200 227 P CA -0.019 63.185 63.100 0.174 0.000 0.772 227 P CB 0.653 32.262 31.700 -0.151 0.000 0.855 228 R N 0.884 121.478 120.500 0.157 0.000 2.694 228 R HA 0.451 4.791 4.340 -0.000 0.000 0.268 228 R C 1.007 177.340 176.300 0.055 0.000 1.061 228 R CA 1.022 57.178 56.100 0.095 0.000 1.133 228 R CB -0.303 30.053 30.300 0.094 0.000 1.020 228 R HN 0.871 nan 8.270 nan 0.000 0.475 229 G N 2.033 110.854 108.800 0.035 0.000 2.698 229 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.225 229 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.225 229 G C -2.517 172.385 174.900 0.003 0.000 1.345 229 G CA -1.233 43.876 45.100 0.016 0.000 0.871 229 G HN 0.467 nan 8.290 nan 0.000 0.540 230 P HA 0.422 nan 4.420 nan 0.000 0.268 230 P C 0.506 177.787 177.300 -0.032 0.000 1.205 230 P CA 0.786 63.876 63.100 -0.017 0.000 0.771 230 P CB 0.873 32.561 31.700 -0.020 0.000 0.858 231 T N 0.000 114.539 114.554 -0.025 0.000 3.816 231 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 231 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 231 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658