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 1zlv_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSXXF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPXXXX XXXXXXTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.619 176.600 0.032 0.000 1.382 1 E CA 0.000 56.410 56.400 0.016 0.000 0.976 1 E CB 0.000 29.708 29.700 0.014 0.000 0.812 2 V N 4.352 124.272 119.914 0.011 0.000 2.584 2 V HA 0.151 4.265 4.120 -0.011 0.000 0.303 2 V C 0.318 176.442 176.094 0.050 0.000 1.035 2 V CA 0.651 62.965 62.300 0.024 0.000 1.172 2 V CB 0.598 32.290 31.823 -0.219 0.000 0.896 2 V HN 0.738 nan 8.190 nan 0.000 0.486 3 Q N 5.141 125.028 119.800 0.144 0.000 2.394 3 Q HA 0.709 5.043 4.340 -0.011 0.000 0.273 3 Q C -1.484 174.613 176.000 0.161 0.000 1.089 3 Q CA -0.917 54.956 55.803 0.116 0.000 0.812 3 Q CB 2.924 31.713 28.738 0.085 0.000 1.353 3 Q HN 0.488 nan 8.270 nan 0.000 0.438 4 L N 0.632 121.923 121.223 0.114 0.000 2.381 4 L HA 0.671 5.005 4.340 -0.011 0.000 0.268 4 L C -0.829 176.088 176.870 0.079 0.000 0.997 4 L CA -0.888 54.004 54.840 0.087 0.000 0.818 4 L CB 2.246 44.337 42.059 0.053 0.000 1.310 4 L HN 0.413 nan 8.230 nan 0.000 0.416 5 V N 1.598 121.553 119.914 0.068 0.000 2.524 5 V HA 0.555 4.669 4.120 -0.011 0.000 0.297 5 V C -0.906 175.250 176.094 0.103 0.000 1.035 5 V CA -0.361 61.991 62.300 0.088 0.000 0.867 5 V CB 1.857 33.729 31.823 0.081 0.000 1.004 5 V HN 0.784 nan 8.190 nan 0.000 0.426 6 E N 4.140 124.418 120.200 0.131 0.000 2.338 6 E HA 0.564 4.907 4.350 -0.011 0.000 0.272 6 E C -0.060 176.616 176.600 0.127 0.000 1.029 6 E CA 0.064 56.575 56.400 0.186 0.000 0.872 6 E CB 1.157 31.014 29.700 0.262 0.000 1.015 6 E HN 0.845 nan 8.360 nan 0.000 0.417 7 S N 0.672 116.436 115.700 0.106 0.000 2.638 7 S HA 0.815 5.278 4.470 -0.011 0.000 0.302 7 S C 0.840 175.451 174.600 0.019 0.000 1.096 7 S CA -0.489 57.742 58.200 0.051 0.000 0.953 7 S CB 1.917 65.133 63.200 0.026 0.000 1.107 7 S HN 0.770 nan 8.310 nan 0.000 0.503 8 G N -0.058 108.734 108.800 -0.014 0.000 2.316 8 G HA2 -0.041 3.913 3.960 -0.011 0.000 0.203 8 G HA3 -0.041 3.913 3.960 -0.011 0.000 0.203 8 G C 0.561 175.412 174.900 -0.082 0.000 0.999 8 G CA -0.057 45.009 45.100 -0.057 0.000 0.649 8 G HN 1.208 nan 8.290 nan 0.000 0.489 9 G N -0.041 108.721 108.800 -0.063 0.000 2.518 9 G HA2 0.618 4.572 3.960 -0.011 0.000 0.284 9 G HA3 0.618 4.572 3.960 -0.011 0.000 0.284 9 G C 1.008 175.869 174.900 -0.065 0.000 1.362 9 G CA 1.777 46.833 45.100 -0.074 0.000 1.065 9 G HN 2.086 nan 8.290 nan 0.000 0.561 10 G N -2.595 106.174 108.800 -0.052 0.000 2.331 10 G HA2 0.258 4.212 3.960 -0.011 0.000 0.479 10 G HA3 0.258 4.212 3.960 -0.011 0.000 0.479 10 G C -1.193 173.675 174.900 -0.054 0.000 1.262 10 G CA -0.547 44.524 45.100 -0.049 0.000 1.029 10 G HN 0.919 nan 8.290 nan 0.000 0.487 11 L N 0.580 121.767 121.223 -0.060 0.000 2.315 11 L HA 0.560 4.893 4.340 -0.011 0.000 0.283 11 L C 0.537 177.360 176.870 -0.079 0.000 1.089 11 L CA -0.117 54.685 54.840 -0.064 0.000 0.833 11 L CB 1.225 43.238 42.059 -0.076 0.000 1.170 11 L HN 0.542 nan 8.230 nan 0.000 0.442 12 V N 3.419 123.294 119.914 -0.064 0.000 2.555 12 V HA 0.423 4.536 4.120 -0.011 0.000 0.302 12 V C 0.116 176.180 176.094 -0.050 0.000 1.038 12 V CA -1.291 60.971 62.300 -0.063 0.000 0.887 12 V CB 1.702 33.493 31.823 -0.054 0.000 0.991 12 V HN 0.528 nan 8.190 nan 0.000 0.434 13 K N 2.762 123.127 120.400 -0.058 0.000 2.382 13 K HA 0.525 4.839 4.320 -0.011 0.000 0.275 13 K C 0.509 177.136 176.600 0.046 0.000 1.009 13 K CA 0.195 56.476 56.287 -0.010 0.000 0.970 13 K CB 0.618 33.121 32.500 0.005 0.000 0.934 13 K HN 0.948 nan 8.250 nan 0.000 0.479 14 A N 1.958 124.812 122.820 0.056 0.000 2.565 14 A HA 0.343 4.657 4.320 -0.011 0.000 0.237 14 A C 1.386 179.017 177.584 0.079 0.000 1.053 14 A CA 0.901 52.975 52.037 0.063 0.000 0.755 14 A CB -0.870 18.166 19.000 0.061 0.000 0.980 14 A HN 0.959 nan 8.150 nan 0.000 0.506 15 G N 1.352 110.190 108.800 0.065 0.000 2.195 15 G HA2 -0.010 3.943 3.960 -0.011 0.000 0.246 15 G HA3 -0.010 3.943 3.960 -0.011 0.000 0.246 15 G C 0.988 175.923 174.900 0.058 0.000 0.984 15 G CA 0.595 45.731 45.100 0.060 0.000 0.633 15 G HN 1.932 nan 8.290 nan 0.000 0.525 16 G N -0.515 108.321 108.800 0.059 0.000 2.525 16 G HA2 0.621 4.575 3.960 -0.011 0.000 0.287 16 G HA3 0.621 4.575 3.960 -0.011 0.000 0.287 16 G C -0.113 174.787 174.900 -0.000 0.000 1.350 16 G CA 0.636 45.763 45.100 0.045 0.000 1.039 16 G HN 0.927 nan 8.290 nan 0.000 0.513 17 S N -1.358 114.326 115.700 -0.028 0.000 2.548 17 S HA 0.666 5.130 4.470 -0.011 0.000 0.286 17 S C -1.420 173.109 174.600 -0.119 0.000 1.098 17 S CA -0.351 57.801 58.200 -0.079 0.000 0.930 17 S CB 1.807 64.967 63.200 -0.066 0.000 1.070 17 S HN 0.627 nan 8.310 nan 0.000 0.480 18 L N 2.330 123.435 121.223 -0.196 0.000 2.513 18 L HA 0.723 5.056 4.340 -0.011 0.000 0.261 18 L C -1.622 175.075 176.870 -0.288 0.000 0.945 18 L CA -0.328 54.380 54.840 -0.220 0.000 0.848 18 L CB 1.911 43.823 42.059 -0.244 0.000 1.334 18 L HN 0.577 nan 8.230 nan 0.000 0.407 19 I N 4.601 125.034 120.570 -0.228 0.000 2.378 19 I HA 0.561 4.724 4.170 -0.011 0.000 0.291 19 I C 0.139 176.130 176.117 -0.210 0.000 0.992 19 I CA -0.684 60.479 61.300 -0.228 0.000 1.154 19 I CB 1.034 38.946 38.000 -0.146 0.000 1.315 19 I HN 0.544 nan 8.210 nan 0.000 0.448 20 L N 2.897 123.945 121.223 -0.292 0.000 2.334 20 L HA 0.749 5.083 4.340 -0.011 0.000 0.270 20 L C 0.387 177.217 176.870 -0.066 0.000 1.018 20 L CA -0.415 54.275 54.840 -0.250 0.000 0.811 20 L CB 1.878 43.618 42.059 -0.532 0.000 1.271 20 L HN 0.712 nan 8.230 nan 0.000 0.443 21 S N -0.235 115.499 115.700 0.058 0.000 2.569 21 S HA 0.577 5.040 4.470 -0.011 0.000 0.280 21 S C -1.675 173.050 174.600 0.208 0.000 1.111 21 S CA -0.477 57.755 58.200 0.054 0.000 0.887 21 S CB 1.821 64.980 63.200 -0.068 0.000 1.095 21 S HN 0.686 nan 8.310 nan 0.000 0.476 22 c N 3.293 121.981 118.600 0.148 0.000 2.432 22 c HA 0.855 5.419 4.570 -0.011 0.000 0.334 22 c C 0.448 174.631 174.090 0.155 0.000 1.155 22 c CA -0.039 56.370 56.329 0.135 0.000 1.335 22 c CB -0.262 42.244 42.510 -0.008 0.000 1.964 22 c HN 0.991 nan 8.230 nan 0.000 0.444 23 G N 3.631 112.534 108.800 0.171 0.000 2.461 23 G HA2 0.736 4.689 3.960 -0.011 0.000 0.329 23 G HA3 0.736 4.689 3.960 -0.011 0.000 0.329 23 G C -0.601 174.255 174.900 -0.073 0.000 1.170 23 G CA -0.053 45.099 45.100 0.087 0.000 0.935 23 G HN 1.662 nan 8.290 nan 0.000 0.492 24 V N -2.136 117.643 119.914 -0.226 0.000 3.040 24 V HA 0.902 5.016 4.120 -0.011 0.000 0.312 24 V C -0.203 175.778 176.094 -0.188 0.000 1.115 24 V CA -0.892 61.278 62.300 -0.218 0.000 0.998 24 V CB 1.674 33.155 31.823 -0.571 0.000 1.042 24 V HN 0.688 nan 8.190 nan 0.000 0.433 25 S N 2.015 117.684 115.700 -0.052 0.000 2.536 25 S HA 0.617 5.081 4.470 -0.011 0.000 0.298 25 S C 0.271 174.915 174.600 0.074 0.000 1.083 25 S CA -0.343 57.846 58.200 -0.018 0.000 0.995 25 S CB 1.195 64.411 63.200 0.026 0.000 1.058 25 S HN 1.060 nan 8.310 nan 0.000 0.488 26 N N 0.103 118.826 118.700 0.038 0.000 2.863 26 N HA -0.182 4.551 4.740 -0.011 0.000 0.245 26 N C -0.558 175.082 175.510 0.216 0.000 1.001 26 N CA 1.886 54.998 53.050 0.104 0.000 0.901 26 N CB -1.527 37.023 38.487 0.105 0.000 1.124 26 N HN 0.690 nan 8.380 nan 0.000 0.582 27 F N -2.072 117.842 119.950 -0.059 0.000 2.773 27 F HA 0.713 5.234 4.527 -0.011 0.000 0.314 27 F C -1.039 174.725 175.800 -0.059 0.000 1.160 27 F CA -1.303 56.667 58.000 -0.049 0.000 0.920 27 F CB 0.970 39.928 39.000 -0.069 0.000 1.323 27 F HN -0.330 nan 8.300 nan 0.000 0.457 28 R N 1.718 122.138 120.500 -0.133 0.000 2.532 28 R HA 0.451 4.785 4.340 -0.011 0.000 0.295 28 R C 1.039 177.273 176.300 -0.109 0.000 0.968 28 R CA -0.202 55.754 56.100 -0.240 0.000 0.916 28 R CB 1.643 31.903 30.300 -0.067 0.000 1.124 28 R HN 0.932 nan 8.270 nan 0.000 0.463 29 I N -1.232 119.203 120.570 -0.224 0.000 2.830 29 I HA -0.144 4.020 4.170 -0.011 0.000 0.263 29 I C 2.076 178.277 176.117 0.141 0.000 1.230 29 I CA 1.267 62.580 61.300 0.022 0.000 1.480 29 I CB -1.406 36.534 38.000 -0.100 0.000 1.095 29 I HN 0.691 nan 8.210 nan 0.000 0.455 30 S N 2.434 118.168 115.700 0.056 0.000 2.387 30 S HA -0.134 4.330 4.470 -0.011 0.000 0.230 30 S C 2.117 176.728 174.600 0.018 0.000 1.035 30 S CA 1.392 59.609 58.200 0.028 0.000 1.014 30 S CB -1.166 62.034 63.200 0.001 0.000 0.836 30 S HN 1.168 nan 8.310 nan 0.000 0.466 31 A N 0.790 123.605 122.820 -0.008 0.000 2.206 31 A HA 0.213 4.526 4.320 -0.011 0.000 0.211 31 A C 0.334 177.749 177.584 -0.281 0.000 1.158 31 A CA 0.229 52.162 52.037 -0.174 0.000 0.761 31 A CB -0.482 18.350 19.000 -0.280 0.000 0.801 31 A HN 0.726 nan 8.150 nan 0.000 0.473 32 H N -0.959 118.135 119.070 0.039 0.000 2.466 32 H HA 0.379 4.929 4.556 -0.010 0.000 0.338 32 H C -0.282 175.048 175.328 0.004 0.000 1.091 32 H CA -0.328 55.735 56.048 0.025 0.000 1.207 32 H CB 1.192 30.988 29.762 0.057 0.000 1.466 32 H HN 0.013 nan 8.280 nan 0.000 0.493 33 T N 5.397 120.010 114.554 0.097 0.000 2.817 33 T HA 0.092 4.436 4.350 -0.011 0.000 0.295 33 T C 0.234 174.923 174.700 -0.019 0.000 0.958 33 T CA -0.087 62.044 62.100 0.051 0.000 1.157 33 T CB -0.074 68.827 68.868 0.055 0.000 0.898 33 T HN 0.281 nan 8.240 nan 0.000 0.536 34 M N 3.961 123.534 119.600 -0.045 0.000 2.423 34 M HA 0.435 4.909 4.480 -0.011 0.000 0.335 34 M C 0.272 176.444 176.300 -0.215 0.000 1.177 34 M CA -0.607 54.590 55.300 -0.171 0.000 1.038 34 M CB 1.329 33.854 32.600 -0.125 0.000 1.641 34 M HN 0.479 nan 8.290 nan 0.000 0.455 35 N N 0.858 119.297 118.700 -0.435 0.000 2.262 35 N HA 0.488 5.222 4.740 -0.011 0.000 0.295 35 N C -1.812 173.403 175.510 -0.491 0.000 1.161 35 N CA -0.400 52.438 53.050 -0.354 0.000 0.767 35 N CB 2.298 40.440 38.487 -0.576 0.000 1.499 35 N HN 0.551 nan 8.380 nan 0.000 0.476 36 W N 0.853 122.136 121.300 -0.027 0.000 2.529 36 W HA 0.587 5.241 4.660 -0.011 0.000 0.321 36 W C -0.405 176.178 176.519 0.107 0.000 1.047 36 W CA -0.497 56.885 57.345 0.061 0.000 1.216 36 W CB 1.415 30.942 29.460 0.111 0.000 1.357 36 W HN -0.012 nan 8.180 nan 0.000 0.489 37 V N 3.892 124.076 119.914 0.451 0.000 2.925 37 V HA 0.630 4.743 4.120 -0.011 0.000 0.311 37 V C -0.383 175.979 176.094 0.446 0.000 1.104 37 V CA -1.440 61.139 62.300 0.465 0.000 0.954 37 V CB 2.077 34.257 31.823 0.595 0.000 1.022 37 V HN 0.569 nan 8.190 nan 0.000 0.427 38 R N 2.451 123.085 120.500 0.224 0.000 2.750 38 R HA 0.766 5.099 4.340 -0.011 0.000 0.281 38 R C -0.874 175.513 176.300 0.144 0.000 0.972 38 R CA -0.983 55.090 56.100 -0.046 0.000 0.912 38 R CB 2.445 32.333 30.300 -0.687 0.000 1.187 38 R HN 0.653 nan 8.270 nan 0.000 0.464 39 R N 2.535 123.142 120.500 0.178 0.000 2.229 39 R HA 0.247 4.581 4.340 -0.011 0.000 0.332 39 R C -0.007 176.325 176.300 0.054 0.000 0.989 39 R CA -0.632 55.570 56.100 0.170 0.000 0.842 39 R CB 1.295 31.764 30.300 0.282 0.000 1.119 39 R HN 0.635 nan 8.270 nan 0.000 0.456 40 V N 2.881 122.822 119.914 0.045 0.000 2.953 40 V HA 0.355 4.469 4.120 -0.011 0.000 0.304 40 V C -1.874 174.245 176.094 0.041 0.000 1.073 40 V CA -1.591 60.730 62.300 0.034 0.000 1.064 40 V CB 1.196 33.040 31.823 0.036 0.000 1.047 40 V HN 0.693 nan 8.190 nan 0.000 0.478 41 P HA -0.038 nan 4.420 nan 0.000 0.218 41 P C 1.473 178.792 177.300 0.032 0.000 1.146 41 P CA 1.818 64.939 63.100 0.036 0.000 0.813 41 P CB -0.068 31.652 31.700 0.034 0.000 0.778 42 G N -1.727 107.092 108.800 0.031 0.000 2.679 42 G HA2 0.147 4.101 3.960 -0.011 0.000 0.212 42 G HA3 0.147 4.101 3.960 -0.011 0.000 0.212 42 G C 1.233 176.149 174.900 0.026 0.000 1.137 42 G CA 0.664 45.780 45.100 0.027 0.000 0.787 42 G HN 0.429 nan 8.290 nan 0.000 0.534 43 G N -1.382 107.438 108.800 0.033 0.000 2.232 43 G HA2 -0.037 3.917 3.960 -0.011 0.000 0.226 43 G HA3 -0.037 3.917 3.960 -0.011 0.000 0.226 43 G C 0.838 175.758 174.900 0.032 0.000 0.996 43 G CA 0.202 45.320 45.100 0.031 0.000 0.626 43 G HN 1.112 nan 8.290 nan 0.000 0.509 44 G N 0.005 108.827 108.800 0.037 0.000 2.594 44 G HA2 0.547 4.500 3.960 -0.011 0.000 0.243 44 G HA3 0.547 4.500 3.960 -0.011 0.000 0.243 44 G C 0.225 175.166 174.900 0.068 0.000 1.229 44 G CA -0.209 44.916 45.100 0.043 0.000 0.843 44 G HN 0.680 nan 8.290 nan 0.000 0.578 45 L N 0.402 121.673 121.223 0.080 0.000 2.360 45 L HA 0.511 4.845 4.340 -0.011 0.000 0.271 45 L C 0.166 177.133 176.870 0.161 0.000 1.057 45 L CA -0.494 54.428 54.840 0.138 0.000 0.803 45 L CB 1.585 43.732 42.059 0.147 0.000 1.207 45 L HN 0.509 nan 8.230 nan 0.000 0.445 46 E N 1.092 121.412 120.200 0.201 0.000 2.263 46 E HA 0.116 4.459 4.350 -0.011 0.000 0.268 46 E C -1.669 175.119 176.600 0.313 0.000 0.884 46 E CA -0.723 55.808 56.400 0.218 0.000 0.766 46 E CB 2.201 31.984 29.700 0.138 0.000 1.196 46 E HN 0.418 nan 8.360 nan 0.000 0.416 47 W N 4.527 125.937 121.300 0.182 0.000 2.322 47 W HA 0.094 4.748 4.660 -0.010 0.000 0.328 47 W C -0.181 176.471 176.519 0.222 0.000 1.395 47 W CA 0.192 57.675 57.345 0.230 0.000 1.267 47 W CB 0.594 30.174 29.460 0.199 0.000 1.259 47 W HN 0.358 nan 8.180 nan 0.000 0.560 48 V N 5.091 124.747 119.914 -0.430 0.000 2.521 48 V HA 0.434 4.548 4.120 -0.011 0.000 0.239 48 V C 0.855 176.399 176.094 -0.916 0.000 1.053 48 V CA 1.094 63.155 62.300 -0.397 0.000 1.073 48 V CB -0.764 31.159 31.823 0.167 0.000 0.746 48 V HN 0.727 nan 8.190 nan 0.000 0.476 49 A N -0.650 121.631 122.820 -0.898 0.000 2.612 49 A HA 0.764 5.078 4.320 -0.011 0.000 0.293 49 A C -0.803 176.762 177.584 -0.032 0.000 1.075 49 A CA 0.207 51.919 52.037 -0.540 0.000 0.680 49 A CB 1.856 20.810 19.000 -0.077 0.000 1.279 49 A HN 0.303 nan 8.150 nan 0.000 0.411 50 S N -0.140 115.641 115.700 0.135 0.000 2.546 50 S HA 0.823 5.287 4.470 -0.011 0.000 0.274 50 S C -1.119 173.556 174.600 0.126 0.000 1.121 50 S CA -0.065 58.304 58.200 0.281 0.000 0.887 50 S CB 1.440 64.957 63.200 0.530 0.000 1.094 50 S HN 2.308 nan 8.310 nan 0.000 0.474 51 I N 2.046 122.683 120.570 0.111 0.000 3.264 51 I HA 0.828 4.992 4.170 -0.011 0.000 0.315 51 I C -0.022 176.153 176.117 0.097 0.000 1.154 51 I CA -0.029 61.331 61.300 0.101 0.000 0.962 51 I CB 1.606 39.672 38.000 0.111 0.000 1.265 51 I HN 1.191 nan 8.210 nan 0.000 0.463 52 T N 0.453 115.032 114.554 0.041 0.000 2.910 52 T HA 0.454 4.797 4.350 -0.011 0.000 0.293 52 T C 0.583 175.277 174.700 -0.011 0.000 1.015 52 T CA 0.529 62.638 62.100 0.015 0.000 1.094 52 T CB 0.975 69.843 68.868 0.001 0.000 0.968 52 T HN 1.825 nan 8.240 nan 0.000 0.521 53 S N 1.101 116.796 115.700 -0.008 0.000 3.257 53 S HA -0.264 4.199 4.470 -0.011 0.000 0.300 53 S C 1.001 175.587 174.600 -0.024 0.000 1.275 53 S CA 0.863 59.051 58.200 -0.020 0.000 1.023 53 S CB -2.557 60.618 63.200 -0.041 0.000 1.180 53 S HN 1.622 nan 8.310 nan 0.000 0.660 54 S N -1.388 114.310 115.700 -0.004 0.000 3.521 54 S HA -0.263 4.200 4.470 -0.011 0.000 0.328 54 S C 1.221 175.795 174.600 -0.043 0.000 1.165 54 S CA 1.259 59.465 58.200 0.011 0.000 0.941 54 S CB -2.186 61.038 63.200 0.040 0.000 0.951 54 S HN 0.862 nan 8.310 nan 0.000 0.539 55 T N -0.435 114.030 114.554 -0.149 0.000 2.788 55 T HA -0.030 4.314 4.350 -0.011 0.000 0.268 55 T C 0.537 174.978 174.700 -0.432 0.000 1.044 55 T CA 1.400 63.279 62.100 -0.368 0.000 1.139 55 T CB -0.112 68.385 68.868 -0.618 0.000 0.867 55 T HN 0.668 nan 8.240 nan 0.000 0.454 56 Y N 0.214 120.546 120.300 0.053 0.000 2.391 56 Y HA 0.603 5.146 4.550 -0.011 0.000 0.341 56 Y C 0.158 176.093 175.900 0.058 0.000 0.965 56 Y CA -1.442 56.693 58.100 0.060 0.000 1.067 56 Y CB 1.578 40.071 38.460 0.054 0.000 1.199 56 Y HN -0.266 nan 8.280 nan 0.000 0.450 57 R N 2.168 122.798 120.500 0.217 0.000 2.513 57 R HA 0.455 4.788 4.340 -0.011 0.000 0.301 57 R C -1.766 174.542 176.300 0.013 0.000 0.968 57 R CA -0.812 55.333 56.100 0.075 0.000 0.872 57 R CB 1.878 32.245 30.300 0.110 0.000 1.177 57 R HN 0.685 nan 8.270 nan 0.000 0.444 58 D N 0.922 121.251 120.400 -0.119 0.000 2.527 58 D HA 0.439 5.072 4.640 -0.011 0.000 0.233 58 D C -1.334 174.777 176.300 -0.315 0.000 1.063 58 D CA -0.261 53.763 54.000 0.040 0.000 0.880 58 D CB 1.588 42.622 40.800 0.389 0.000 1.457 58 D HN 0.270 nan 8.370 nan 0.000 0.475 59 Y N 0.116 120.531 120.300 0.193 0.000 2.504 59 Y HA 0.576 5.120 4.550 -0.011 0.000 0.344 59 Y C 0.151 175.973 175.900 -0.130 0.000 1.023 59 Y CA -1.508 56.496 58.100 -0.159 0.000 1.020 59 Y CB 1.719 40.145 38.460 -0.057 0.000 1.282 59 Y HN 0.448 nan 8.280 nan 0.000 0.454 60 A N 1.419 124.077 122.820 -0.271 0.000 2.520 60 A HA 0.033 4.347 4.320 -0.011 0.000 0.235 60 A C 0.754 178.375 177.584 0.061 0.000 1.065 60 A CA 0.045 52.104 52.037 0.037 0.000 0.764 60 A CB 0.124 19.104 19.000 -0.034 0.000 1.002 60 A HN 0.897 nan 8.150 nan 0.000 0.502 61 D N 1.764 122.226 120.400 0.104 0.000 2.182 61 D HA -0.127 4.507 4.640 -0.011 0.000 0.201 61 D C 2.097 178.384 176.300 -0.021 0.000 0.986 61 D CA 1.879 55.910 54.000 0.052 0.000 0.847 61 D CB -0.282 40.558 40.800 0.067 0.000 0.942 61 D HN 0.678 nan 8.370 nan 0.000 0.467 62 A N 0.248 123.042 122.820 -0.044 0.000 2.019 62 A HA -0.092 4.222 4.320 -0.011 0.000 0.219 62 A C 2.128 179.583 177.584 -0.216 0.000 1.164 62 A CA 1.799 53.779 52.037 -0.095 0.000 0.644 62 A CB -0.183 18.773 19.000 -0.073 0.000 0.805 62 A HN 0.279 nan 8.150 nan 0.000 0.449 63 V N -4.018 115.705 119.914 -0.320 0.000 3.432 63 V HA 0.320 4.433 4.120 -0.011 0.000 0.298 63 V C 0.474 176.321 176.094 -0.413 0.000 1.464 63 V CA 0.067 61.984 62.300 -0.638 0.000 1.046 63 V CB -0.671 30.382 31.823 -1.284 0.000 0.887 63 V HN 0.295 nan 8.190 nan 0.000 0.441 64 K N 1.600 121.867 120.400 -0.222 0.000 2.472 64 K HA 0.402 4.715 4.320 -0.011 0.000 0.280 64 K C 1.314 177.803 176.600 -0.186 0.000 1.028 64 K CA 1.377 57.550 56.287 -0.191 0.000 1.045 64 K CB 0.130 32.603 32.500 -0.044 0.000 0.902 64 K HN 0.892 nan 8.250 nan 0.000 0.478 65 G N 3.659 112.320 108.800 -0.231 0.000 2.176 65 G HA2 -0.275 3.678 3.960 -0.011 0.000 0.253 65 G HA3 -0.275 3.678 3.960 -0.011 0.000 0.253 65 G C 0.737 175.579 174.900 -0.097 0.000 0.979 65 G CA 0.426 45.442 45.100 -0.141 0.000 0.641 65 G HN 0.718 nan 8.290 nan 0.000 0.530 66 R N -1.648 118.800 120.500 -0.087 0.000 2.383 66 R HA 0.365 4.699 4.340 -0.011 0.000 0.205 66 R C 0.000 176.464 176.300 0.273 0.000 0.875 66 R CA 0.140 56.282 56.100 0.071 0.000 1.039 66 R CB 0.541 30.896 30.300 0.093 0.000 1.267 66 R HN 0.244 nan 8.270 nan 0.000 0.635 67 F N 0.871 120.691 119.950 -0.216 0.000 2.507 67 F HA 0.474 4.995 4.527 -0.010 0.000 0.327 67 F C 0.243 175.901 175.800 -0.237 0.000 1.068 67 F CA -1.020 56.873 58.000 -0.178 0.000 0.965 67 F CB 2.013 40.964 39.000 -0.082 0.000 1.192 67 F HN -0.312 nan 8.300 nan 0.000 0.476 68 T N 1.825 116.441 114.554 0.103 0.000 2.886 68 T HA 0.504 4.848 4.350 -0.011 0.000 0.292 68 T C -1.277 173.576 174.700 0.255 0.000 1.012 68 T CA -0.591 61.620 62.100 0.184 0.000 0.982 68 T CB 2.153 71.062 68.868 0.069 0.000 1.018 68 T HN 0.437 nan 8.240 nan 0.000 0.451 69 V N 2.643 122.797 119.914 0.399 0.000 2.513 69 V HA 0.845 4.959 4.120 -0.011 0.000 0.299 69 V C -0.723 175.524 176.094 0.255 0.000 1.035 69 V CA -0.008 62.464 62.300 0.286 0.000 0.889 69 V CB 1.754 33.741 31.823 0.273 0.000 0.988 69 V HN 0.983 nan 8.190 nan 0.000 0.440 70 S N 5.792 121.660 115.700 0.280 0.000 2.595 70 S HA 0.769 5.233 4.470 -0.011 0.000 0.281 70 S C -1.079 173.716 174.600 0.325 0.000 1.117 70 S CA -0.929 57.430 58.200 0.266 0.000 0.873 70 S CB 1.990 65.333 63.200 0.238 0.000 1.108 70 S HN 0.990 nan 8.310 nan 0.000 0.477 71 R N 0.436 121.094 120.500 0.262 0.000 2.673 71 R HA 0.656 4.990 4.340 -0.011 0.000 0.281 71 R C -2.157 174.278 176.300 0.225 0.000 0.991 71 R CA -0.779 55.453 56.100 0.220 0.000 0.896 71 R CB 1.443 31.822 30.300 0.130 0.000 1.201 71 R HN 0.449 nan 8.270 nan 0.000 0.457 72 D N 1.664 122.200 120.400 0.227 0.000 2.464 72 D HA 0.167 4.800 4.640 -0.011 0.000 0.243 72 D C -0.361 175.987 176.300 0.079 0.000 1.104 72 D CA -0.370 53.755 54.000 0.209 0.000 0.883 72 D CB 1.401 42.427 40.800 0.377 0.000 1.050 72 D HN 0.500 nan 8.370 nan 0.000 0.524 73 D N 2.753 123.181 120.400 0.046 0.000 2.149 73 D HA -0.053 4.581 4.640 -0.011 0.000 0.201 73 D C 2.105 178.385 176.300 -0.034 0.000 0.972 73 D CA 0.530 54.525 54.000 -0.007 0.000 0.835 73 D CB 0.418 41.221 40.800 0.006 0.000 0.966 73 D HN 0.454 nan 8.370 nan 0.000 0.476 74 L N 0.638 121.860 121.223 -0.002 0.000 2.083 74 L HA -0.099 4.235 4.340 -0.011 0.000 0.209 74 L C 1.760 178.605 176.870 -0.042 0.000 1.083 74 L CA 1.082 55.915 54.840 -0.012 0.000 0.752 74 L CB -0.035 42.034 42.059 0.017 0.000 0.899 74 L HN -0.049 nan 8.230 nan 0.000 0.433 75 E N -1.096 119.083 120.200 -0.035 0.000 2.538 75 E HA 0.020 4.364 4.350 -0.011 0.000 0.207 75 E C -0.592 175.711 176.600 -0.495 0.000 1.002 75 E CA 0.020 56.343 56.400 -0.127 0.000 0.952 75 E CB 0.518 30.290 29.700 0.120 0.000 1.031 75 E HN 0.295 nan 8.360 nan 0.000 0.476 76 D N 0.306 120.479 120.400 -0.378 0.000 2.718 76 D HA -0.181 4.453 4.640 -0.011 0.000 0.242 76 D C -0.780 175.080 176.300 -0.732 0.000 1.123 76 D CA 0.919 54.614 54.000 -0.508 0.000 0.690 76 D CB -1.535 38.928 40.800 -0.561 0.000 1.059 76 D HN 0.167 nan 8.370 nan 0.000 0.429 77 F N -0.786 119.086 119.950 -0.130 0.000 2.561 77 F HA 0.595 5.116 4.527 -0.010 0.000 0.321 77 F C 0.606 176.261 175.800 -0.242 0.000 1.065 77 F CA -1.022 56.834 58.000 -0.241 0.000 0.934 77 F CB 1.877 40.664 39.000 -0.356 0.000 1.215 77 F HN -0.279 nan 8.300 nan 0.000 0.471 78 V N 1.861 121.733 119.914 -0.069 0.000 2.680 78 V HA 0.457 4.571 4.120 -0.011 0.000 0.309 78 V C -1.270 174.809 176.094 -0.026 0.000 1.052 78 V CA -1.149 61.173 62.300 0.036 0.000 0.908 78 V CB 1.901 33.767 31.823 0.072 0.000 1.001 78 V HN 0.559 nan 8.190 nan 0.000 0.431 79 Y N 3.484 123.982 120.300 0.330 0.000 2.485 79 Y HA 0.774 5.317 4.550 -0.011 0.000 0.345 79 Y C -0.446 175.471 175.900 0.028 0.000 0.998 79 Y CA -0.933 57.270 58.100 0.172 0.000 1.059 79 Y CB 2.066 40.558 38.460 0.054 0.000 1.234 79 Y HN 0.502 nan 8.280 nan 0.000 0.461 80 L N 3.145 124.247 121.223 -0.202 0.000 2.372 80 L HA 0.477 4.811 4.340 -0.011 0.000 0.274 80 L C -0.983 175.622 176.870 -0.442 0.000 0.988 80 L CA -0.444 54.079 54.840 -0.529 0.000 0.833 80 L CB 1.453 42.703 42.059 -1.349 0.000 1.236 80 L HN 0.660 nan 8.230 nan 0.000 0.410 81 Q N 4.911 124.530 119.800 -0.303 0.000 2.221 81 Q HA 0.784 5.118 4.340 -0.011 0.000 0.242 81 Q C -1.117 174.583 176.000 -0.500 0.000 0.940 81 Q CA -0.521 55.099 55.803 -0.306 0.000 0.896 81 Q CB 2.133 30.774 28.738 -0.162 0.000 1.226 81 Q HN 0.630 nan 8.270 nan 0.000 0.463 82 M N 1.010 120.658 119.600 0.081 0.000 2.569 82 M HA 0.369 4.843 4.480 -0.011 0.000 0.287 82 M C -1.492 174.861 176.300 0.087 0.000 1.130 82 M CA -0.498 54.866 55.300 0.108 0.000 0.885 82 M CB 2.445 35.080 32.600 0.059 0.000 1.759 82 M HN 0.492 nan 8.290 nan 0.000 0.515 83 R N 0.231 120.792 120.500 0.102 0.000 2.832 83 R HA 0.625 4.959 4.340 -0.011 0.000 0.271 83 R C 0.834 177.180 176.300 0.077 0.000 0.996 83 R CA -0.890 55.255 56.100 0.075 0.000 0.977 83 R CB 1.751 32.087 30.300 0.060 0.000 1.168 83 R HN 0.475 nan 8.270 nan 0.000 0.482 84 V N 1.945 121.895 119.914 0.060 0.000 2.317 84 V HA -0.306 3.808 4.120 -0.011 0.000 0.251 84 V C 2.091 178.226 176.094 0.067 0.000 1.065 84 V CA 2.345 64.680 62.300 0.057 0.000 1.049 84 V CB -0.556 31.293 31.823 0.044 0.000 0.651 84 V HN 0.861 nan 8.190 nan 0.000 0.450 85 E N -0.562 119.678 120.200 0.065 0.000 2.478 85 E HA -0.186 4.158 4.350 -0.011 0.000 0.198 85 E C 1.032 177.691 176.600 0.098 0.000 1.046 85 E CA 0.922 57.362 56.400 0.067 0.000 0.870 85 E CB -0.393 29.336 29.700 0.048 0.000 0.818 85 E HN 0.572 nan 8.360 nan 0.000 0.527 86 D N 1.647 122.130 120.400 0.140 0.000 2.363 86 D HA -0.018 4.615 4.640 -0.011 0.000 0.220 86 D C -0.022 176.437 176.300 0.266 0.000 0.994 86 D CA 0.487 54.633 54.000 0.244 0.000 0.890 86 D CB -0.093 40.899 40.800 0.320 0.000 0.906 86 D HN 0.059 nan 8.370 nan 0.000 0.530 87 T N 1.360 116.012 114.554 0.164 0.000 2.867 87 T HA 0.401 4.745 4.350 -0.011 0.000 0.297 87 T C 0.231 175.008 174.700 0.129 0.000 0.989 87 T CA 0.119 62.305 62.100 0.144 0.000 1.159 87 T CB 0.748 69.667 68.868 0.086 0.000 0.928 87 T HN 0.162 nan 8.240 nan 0.000 0.538 88 A N 3.034 125.947 122.820 0.155 0.000 2.522 88 A HA 0.584 4.898 4.320 -0.011 0.000 0.291 88 A C -0.868 176.747 177.584 0.050 0.000 1.039 88 A CA -0.809 51.245 52.037 0.027 0.000 0.643 88 A CB 0.854 19.728 19.000 -0.210 0.000 1.310 88 A HN 0.599 nan 8.150 nan 0.000 0.436 89 I N 1.056 121.586 120.570 -0.067 0.000 2.342 89 I HA 0.455 4.619 4.170 -0.011 0.000 0.291 89 I C -0.788 175.104 176.117 -0.375 0.000 1.010 89 I CA -0.418 60.789 61.300 -0.154 0.000 1.308 89 I CB -0.080 37.798 38.000 -0.203 0.000 1.400 89 I HN 0.534 nan 8.210 nan 0.000 0.488 90 Y N 4.990 125.138 120.300 -0.253 0.000 2.328 90 Y HA 0.625 5.168 4.550 -0.011 0.000 0.337 90 Y C -0.264 175.592 175.900 -0.072 0.000 1.008 90 Y CA -0.535 57.549 58.100 -0.025 0.000 1.129 90 Y CB 1.163 39.693 38.460 0.117 0.000 1.185 90 Y HN 0.562 nan 8.280 nan 0.000 0.476 91 Y N 1.473 122.058 120.300 0.476 0.000 2.429 91 Y HA 0.517 5.061 4.550 -0.010 0.000 0.342 91 Y C 0.027 175.913 175.900 -0.024 0.000 1.004 91 Y CA -1.550 56.734 58.100 0.307 0.000 1.075 91 Y CB 1.099 39.828 38.460 0.449 0.000 1.214 91 Y HN 0.622 nan 8.280 nan 0.000 0.455 92 c N 0.866 119.300 118.600 -0.277 0.000 2.401 92 c HA 0.963 5.527 4.570 -0.011 0.000 0.365 92 c C 0.233 174.026 174.090 -0.495 0.000 1.250 92 c CA -0.805 55.048 56.329 -0.794 0.000 2.131 92 c CB -0.320 41.614 42.510 -0.961 0.000 2.445 92 c HN 0.960 nan 8.230 nan 0.000 0.550 93 A N 3.030 125.415 122.820 -0.725 0.000 2.422 93 A HA 0.787 5.101 4.320 -0.011 0.000 0.302 93 A C -0.501 176.584 177.584 -0.831 0.000 1.041 93 A CA -0.639 50.824 52.037 -0.956 0.000 0.708 93 A CB 0.995 19.027 19.000 -1.614 0.000 1.257 93 A HN 0.982 nan 8.150 nan 0.000 0.414 94 R N 1.415 121.521 120.500 -0.656 0.000 2.349 94 R HA 0.393 4.726 4.340 -0.011 0.000 0.299 94 R C -0.353 175.688 176.300 -0.432 0.000 1.027 94 R CA -0.417 55.396 56.100 -0.478 0.000 0.958 94 R CB 0.773 30.788 30.300 -0.476 0.000 1.047 94 R HN 0.699 nan 8.270 nan 0.000 0.468 95 K N 2.414 122.652 120.400 -0.270 0.000 2.276 95 K HA 0.412 4.725 4.320 -0.011 0.000 0.285 95 K C -0.881 175.784 176.600 0.109 0.000 1.062 95 K CA -0.094 56.183 56.287 -0.017 0.000 0.918 95 K CB 1.216 33.734 32.500 0.032 0.000 1.055 95 K HN 0.831 nan 8.250 nan 0.000 0.477 96 G N 0.840 109.704 108.800 0.108 0.000 2.451 96 G HA2 0.407 4.361 3.960 -0.011 0.000 0.292 96 G HA3 0.407 4.361 3.960 -0.011 0.000 0.292 96 G C -1.655 173.285 174.900 0.068 0.000 1.427 96 G CA -0.403 44.777 45.100 0.133 0.000 0.792 96 G HN 0.597 nan 8.290 nan 0.000 0.498 101 D N 0.610 121.090 120.400 0.133 0.000 2.305 101 D HA 0.396 5.030 4.640 -0.011 0.000 0.206 101 D C 0.488 176.843 176.300 0.091 0.000 0.974 101 D CA 0.567 54.632 54.000 0.108 0.000 0.871 101 D CB 0.789 41.602 40.800 0.023 0.000 0.947 101 D HN 0.358 nan 8.370 nan 0.000 0.516 102 A N -0.618 122.181 122.820 -0.036 0.000 2.486 102 A HA 0.587 4.900 4.320 -0.011 0.000 0.300 102 A C -2.012 175.524 177.584 -0.080 0.000 1.048 102 A CA -0.897 51.144 52.037 0.007 0.000 0.696 102 A CB 1.236 20.127 19.000 -0.182 0.000 1.278 102 A HN 0.101 nan 8.150 nan 0.000 0.405 103 W N 0.928 122.186 121.300 -0.071 0.000 2.915 103 W HA 0.606 5.260 4.660 -0.011 0.000 0.337 103 W C 0.610 177.135 176.519 0.011 0.000 1.102 103 W CA -0.213 57.109 57.345 -0.038 0.000 1.224 103 W CB 1.913 31.339 29.460 -0.057 0.000 1.416 103 W HN 1.071 nan 8.180 nan 0.000 0.503 104 G N 2.158 111.115 108.800 0.262 0.000 2.616 104 G HA2 0.341 4.294 3.960 -0.011 0.000 0.268 104 G HA3 0.341 4.294 3.960 -0.011 0.000 0.268 104 G C -1.533 173.575 174.900 0.346 0.000 1.213 104 G CA -0.925 44.314 45.100 0.232 0.000 0.926 104 G HN 0.326 nan 8.290 nan 0.000 0.523 105 P HA 0.126 nan 4.420 nan 0.000 0.233 105 P C 0.828 178.325 177.300 0.329 0.000 1.167 105 P CA 1.205 64.465 63.100 0.266 0.000 0.770 105 P CB 0.161 31.956 31.700 0.158 0.000 0.837 106 G N -1.144 107.805 108.800 0.249 0.000 2.712 106 G HA2 -0.019 3.934 3.960 -0.011 0.000 0.686 106 G HA3 -0.019 3.934 3.960 -0.011 0.000 0.686 106 G C -1.068 173.822 174.900 -0.016 0.000 1.181 106 G CA -0.455 44.594 45.100 -0.085 0.000 0.762 106 G HN 0.319 nan 8.290 nan 0.000 0.641 107 T N 0.299 114.845 114.554 -0.014 0.000 2.881 107 T HA 0.583 4.927 4.350 -0.011 0.000 0.290 107 T C 0.210 174.937 174.700 0.045 0.000 1.000 107 T CA -0.133 61.989 62.100 0.036 0.000 0.978 107 T CB 1.392 70.300 68.868 0.066 0.000 0.997 107 T HN 1.292 nan 8.240 nan 0.000 0.443 108 V N 5.648 125.582 119.914 0.033 0.000 2.508 108 V HA 0.403 4.517 4.120 -0.011 0.000 0.281 108 V C 0.051 176.177 176.094 0.054 0.000 1.041 108 V CA -0.306 62.024 62.300 0.049 0.000 1.016 108 V CB 1.157 32.997 31.823 0.029 0.000 0.984 108 V HN 0.699 nan 8.190 nan 0.000 0.478 109 V N 4.438 124.416 119.914 0.107 0.000 2.444 109 V HA 0.559 4.672 4.120 -0.011 0.000 0.294 109 V C 0.047 176.191 176.094 0.082 0.000 1.022 109 V CA -0.315 62.019 62.300 0.056 0.000 0.850 109 V CB 2.132 33.956 31.823 0.002 0.000 0.992 109 V HN 0.961 nan 8.190 nan 0.000 0.426 110 T N 4.579 119.152 114.554 0.032 0.000 2.841 110 T HA 0.667 5.011 4.350 -0.011 0.000 0.285 110 T C -1.022 173.687 174.700 0.016 0.000 0.991 110 T CA -0.413 61.708 62.100 0.035 0.000 0.966 110 T CB 1.437 70.319 68.868 0.024 0.000 0.962 110 T HN 0.327 nan 8.240 nan 0.000 0.438 111 V N 5.660 125.594 119.914 0.034 0.000 2.347 111 V HA 0.535 4.649 4.120 -0.011 0.000 0.280 111 V C 0.704 176.811 176.094 0.022 0.000 1.021 111 V CA -0.835 61.481 62.300 0.025 0.000 0.847 111 V CB 1.207 33.059 31.823 0.049 0.000 0.990 111 V HN 1.081 nan 8.190 nan 0.000 0.444 112 S N 6.437 122.141 115.700 0.006 0.000 2.586 112 S HA 0.412 4.876 4.470 -0.011 0.000 0.274 112 S C -1.239 173.374 174.600 0.023 0.000 1.281 112 S CA -1.121 57.083 58.200 0.007 0.000 1.035 112 S CB 1.507 64.699 63.200 -0.014 0.000 0.962 112 S HN 0.579 nan 8.310 nan 0.000 0.512 113 P HA 0.043 nan 4.420 nan 0.000 0.221 113 P C 0.412 177.740 177.300 0.047 0.000 1.150 113 P CA 0.815 63.937 63.100 0.037 0.000 0.800 113 P CB -0.275 31.444 31.700 0.033 0.000 0.787 114 A N 1.058 123.905 122.820 0.046 0.000 2.797 114 A HA 0.241 4.555 4.320 -0.011 0.000 0.296 114 A C 1.620 179.264 177.584 0.100 0.000 1.580 114 A CA 0.108 52.185 52.037 0.067 0.000 1.277 114 A CB -0.735 18.299 19.000 0.057 0.000 1.101 114 A HN 0.261 nan 8.150 nan 0.000 0.562 115 S N 1.513 117.286 115.700 0.122 0.000 2.474 115 S HA -0.009 4.455 4.470 -0.011 0.000 0.235 115 S C 0.874 175.657 174.600 0.306 0.000 0.997 115 S CA 1.014 59.327 58.200 0.189 0.000 0.949 115 S CB -0.564 62.719 63.200 0.138 0.000 0.766 115 S HN 1.247 nan 8.310 nan 0.000 0.517 116 T N -1.077 113.631 114.554 0.258 0.000 2.909 116 T HA 0.703 5.047 4.350 -0.011 0.000 0.299 116 T C -1.277 173.589 174.700 0.276 0.000 1.073 116 T CA -0.908 61.385 62.100 0.321 0.000 0.999 116 T CB 2.296 71.299 68.868 0.225 0.000 1.098 116 T HN 0.213 nan 8.240 nan 0.000 0.477 117 K N 1.098 121.695 120.400 0.329 0.000 2.371 117 K HA 0.734 5.047 4.320 -0.011 0.000 0.251 117 K C 0.027 176.732 176.600 0.176 0.000 0.934 117 K CA -0.425 55.992 56.287 0.216 0.000 0.798 117 K CB 1.802 34.412 32.500 0.183 0.000 1.204 117 K HN 1.011 nan 8.250 nan 0.000 0.427 118 G N 3.310 112.172 108.800 0.104 0.000 2.412 118 G HA2 0.478 4.432 3.960 -0.011 0.000 0.318 118 G HA3 0.478 4.432 3.960 -0.011 0.000 0.318 118 G C -2.465 172.425 174.900 -0.017 0.000 1.146 118 G CA -1.539 43.578 45.100 0.027 0.000 0.882 118 G HN 0.560 nan 8.290 nan 0.000 0.501 119 P HA 0.262 nan 4.420 nan 0.000 0.277 119 P C -0.315 176.920 177.300 -0.108 0.000 1.240 119 P CA -0.352 62.711 63.100 -0.061 0.000 0.798 119 P CB 1.495 33.068 31.700 -0.212 0.000 0.979 120 S N 0.427 116.047 115.700 -0.132 0.000 2.585 120 S HA 0.438 4.902 4.470 -0.011 0.000 0.277 120 S C -0.020 174.251 174.600 -0.549 0.000 1.241 120 S CA -0.608 57.372 58.200 -0.367 0.000 1.041 120 S CB 0.824 63.783 63.200 -0.400 0.000 0.987 120 S HN 0.253 nan 8.310 nan 0.000 0.512 121 V N 3.479 122.978 119.914 -0.691 0.000 2.483 121 V HA 0.514 4.628 4.120 -0.011 0.000 0.297 121 V C -1.233 174.505 176.094 -0.592 0.000 1.027 121 V CA -0.610 61.389 62.300 -0.502 0.000 0.855 121 V CB 0.618 32.280 31.823 -0.269 0.000 0.995 121 V HN 0.743 nan 8.190 nan 0.000 0.424 122 F N 5.727 125.697 119.950 0.033 0.000 2.492 122 F HA 0.674 5.198 4.527 -0.006 0.000 0.327 122 F C -2.187 173.649 175.800 0.061 0.000 1.079 122 F CA -2.957 55.069 58.000 0.042 0.000 0.967 122 F CB 1.881 40.907 39.000 0.044 0.000 1.169 122 F HN 0.262 nan 8.300 nan 0.000 0.472 123 P HA 0.223 nan 4.420 nan 0.000 0.281 123 P C -0.860 176.552 177.300 0.187 0.000 1.252 123 P CA -0.145 63.075 63.100 0.200 0.000 0.778 123 P CB 1.103 32.902 31.700 0.165 0.000 0.895 124 L N 2.930 124.266 121.223 0.188 0.000 2.328 124 L HA 0.392 4.726 4.340 -0.011 0.000 0.280 124 L C 1.001 177.935 176.870 0.107 0.000 1.111 124 L CA -0.589 54.333 54.840 0.137 0.000 0.909 124 L CB 0.104 42.250 42.059 0.145 0.000 1.277 124 L HN 0.368 nan 8.230 nan 0.000 0.433 125 A N 5.441 128.313 122.820 0.086 0.000 2.354 125 A HA 0.690 5.004 4.320 -0.011 0.000 0.269 125 A C -1.788 175.819 177.584 0.037 0.000 1.109 125 A CA -1.045 51.034 52.037 0.070 0.000 0.800 125 A CB -0.024 19.018 19.000 0.070 0.000 1.045 125 A HN 0.462 nan 8.150 nan 0.000 0.489 138 A N 2.197 124.980 122.820 -0.062 0.000 2.356 138 A HA 1.010 5.324 4.320 -0.011 0.000 0.323 138 A C -0.253 177.260 177.584 -0.118 0.000 1.119 138 A CA -0.652 51.340 52.037 -0.075 0.000 0.790 138 A CB 1.340 20.296 19.000 -0.073 0.000 1.273 138 A HN 1.215 nan 8.150 nan 0.000 0.452 139 A N 0.884 123.642 122.820 -0.104 0.000 2.337 139 A HA 0.791 5.105 4.320 -0.011 0.000 0.329 139 A C -0.563 176.933 177.584 -0.147 0.000 1.146 139 A CA -0.430 51.529 52.037 -0.129 0.000 0.800 139 A CB 0.447 19.410 19.000 -0.061 0.000 1.220 139 A HN 1.782 nan 8.150 nan 0.000 0.472 140 L N -0.377 120.706 121.223 -0.233 0.000 2.397 140 L HA 1.099 5.432 4.340 -0.011 0.000 0.251 140 L C 0.146 176.920 176.870 -0.160 0.000 1.064 140 L CA -0.173 54.562 54.840 -0.175 0.000 0.859 140 L CB 1.389 43.315 42.059 -0.221 0.000 1.468 140 L HN 1.324 nan 8.230 nan 0.000 0.411 141 G N -1.603 107.261 108.800 0.106 0.000 2.341 141 G HA2 0.529 4.483 3.960 -0.011 0.000 0.299 141 G HA3 0.529 4.483 3.960 -0.011 0.000 0.299 141 G C -2.101 173.119 174.900 0.534 0.000 1.274 141 G CA -0.308 45.048 45.100 0.426 0.000 0.853 141 G HN 0.807 nan 8.290 nan 0.000 0.493 142 c N -0.540 118.345 118.600 0.474 0.000 2.609 142 c HA 0.701 5.265 4.570 -0.011 0.000 0.313 142 c C -0.575 173.644 174.090 0.215 0.000 1.175 142 c CA -0.565 55.912 56.329 0.247 0.000 1.434 142 c CB 0.858 43.393 42.510 0.041 0.000 2.005 142 c HN 0.815 nan 8.230 nan 0.000 0.471 143 L N 4.519 125.862 121.223 0.201 0.000 2.262 143 L HA 0.659 4.992 4.340 -0.011 0.000 0.288 143 L C -0.566 176.401 176.870 0.161 0.000 1.035 143 L CA 0.214 55.185 54.840 0.218 0.000 0.820 143 L CB 0.955 43.187 42.059 0.287 0.000 1.204 143 L HN 0.526 nan 8.230 nan 0.000 0.424 144 V N 5.496 125.494 119.914 0.139 0.000 2.304 144 V HA 0.439 4.553 4.120 -0.011 0.000 0.269 144 V C 0.146 176.381 176.094 0.234 0.000 1.036 144 V CA -0.632 61.712 62.300 0.074 0.000 0.840 144 V CB 0.697 32.504 31.823 -0.026 0.000 1.036 144 V HN 0.727 nan 8.190 nan 0.000 0.466 145 K N 2.705 123.223 120.400 0.196 0.000 2.203 145 K HA 0.518 4.832 4.320 -0.011 0.000 0.251 145 K C -0.469 176.285 176.600 0.256 0.000 0.944 145 K CA -0.476 55.968 56.287 0.262 0.000 0.829 145 K CB 1.031 33.726 32.500 0.325 0.000 1.125 145 K HN 0.589 nan 8.250 nan 0.000 0.430 146 D N 1.506 122.012 120.400 0.177 0.000 2.737 146 D HA -0.202 4.431 4.640 -0.011 0.000 0.243 146 D C -1.330 175.049 176.300 0.133 0.000 1.109 146 D CA 1.296 55.353 54.000 0.096 0.000 0.702 146 D CB -1.427 39.435 40.800 0.103 0.000 1.068 146 D HN 0.491 nan 8.370 nan 0.000 0.432 147 Y N -1.648 118.691 120.300 0.065 0.000 2.659 147 Y HA 0.830 5.373 4.550 -0.011 0.000 0.333 147 Y C -0.904 175.161 175.900 0.275 0.000 1.064 147 Y CA -1.811 56.295 58.100 0.010 0.000 1.141 147 Y CB 1.544 39.833 38.460 -0.285 0.000 1.316 147 Y HN -0.046 nan 8.280 nan 0.000 0.509 148 F N 1.880 121.963 119.950 0.222 0.000 2.660 148 F HA 0.586 5.106 4.527 -0.011 0.000 0.320 148 F C -3.199 172.840 175.800 0.397 0.000 1.099 148 F CA -1.713 56.471 58.000 0.307 0.000 1.061 148 F CB 1.971 41.069 39.000 0.164 0.000 1.300 148 F HN 0.437 nan 8.300 nan 0.000 0.479 149 P HA 0.313 nan 4.420 nan 0.000 0.310 149 P C -1.050 176.187 177.300 -0.106 0.000 1.309 149 P CA -0.342 62.332 63.100 -0.710 0.000 0.769 149 P CB 0.978 32.058 31.700 -1.033 0.000 1.327 150 E N 0.169 120.138 120.200 -0.385 0.000 2.408 150 E HA 0.162 4.506 4.350 -0.011 0.000 0.259 150 E C -1.744 174.778 176.600 -0.129 0.000 1.110 150 E CA -0.921 55.327 56.400 -0.253 0.000 0.929 150 E CB -0.390 29.031 29.700 -0.465 0.000 0.971 150 E HN 0.435 nan 8.360 nan 0.000 0.438 151 P HA 0.334 nan 4.420 nan 0.000 0.289 151 P C -1.034 176.286 177.300 0.033 0.000 1.300 151 P CA -0.580 62.507 63.100 -0.021 0.000 0.828 151 P CB 1.094 32.761 31.700 -0.055 0.000 1.235 152 V N -0.165 119.730 119.914 -0.032 0.000 2.735 152 V HA 0.531 4.645 4.120 -0.011 0.000 0.310 152 V C 0.199 176.235 176.094 -0.096 0.000 1.061 152 V CA -0.352 61.870 62.300 -0.130 0.000 0.913 152 V CB 2.032 33.596 31.823 -0.431 0.000 1.005 152 V HN 0.917 nan 8.190 nan 0.000 0.428 153 T N 2.429 116.925 114.554 -0.097 0.000 2.888 153 T HA 0.874 5.218 4.350 -0.011 0.000 0.284 153 T C -0.770 173.869 174.700 -0.102 0.000 1.017 153 T CA -0.466 61.587 62.100 -0.079 0.000 1.022 153 T CB 1.769 70.596 68.868 -0.068 0.000 1.013 153 T HN 0.410 nan 8.240 nan 0.000 0.465 163 S N -0.937 114.785 115.700 0.036 0.000 6.971 163 S HA 0.473 4.936 4.470 -0.011 0.000 0.065 163 S C 0.893 175.499 174.600 0.011 0.000 1.372 163 S CA 0.751 58.952 58.200 0.001 0.000 1.208 163 S CB -0.584 62.614 63.200 -0.002 0.000 1.531 163 S HN 0.417 nan 8.310 nan 0.000 0.542 164 G N -0.721 108.094 108.800 0.025 0.000 3.306 164 G HA2 0.713 4.666 3.960 -0.011 0.000 0.202 164 G HA3 0.713 4.666 3.960 -0.011 0.000 0.202 164 G C 1.049 175.989 174.900 0.066 0.000 1.673 164 G CA 1.969 47.101 45.100 0.054 0.000 0.776 164 G HN 2.034 nan 8.290 nan 0.000 0.740 165 A N -1.829 121.021 122.820 0.050 0.000 1.805 165 A HA -0.154 4.159 4.320 -0.011 0.000 0.216 165 A C 0.424 178.045 177.584 0.061 0.000 0.600 165 A CA 1.313 53.378 52.037 0.047 0.000 1.202 165 A CB -1.623 nan 19.000 nan 0.000 1.414 165 A HN 1.656 nan 8.150 nan 0.000 0.709 166 L N 1.575 122.859 121.223 0.101 0.000 2.295 166 L HA 0.704 5.038 4.340 -0.011 0.000 0.281 166 L C 1.145 178.068 176.870 0.088 0.000 1.018 166 L CA 1.244 56.147 54.840 0.105 0.000 0.841 166 L CB 1.524 43.690 42.059 0.179 0.000 1.218 166 L HN 0.828 nan 8.230 nan 0.000 0.424 167 T N -1.245 113.326 114.554 0.027 0.000 3.010 167 T HA 0.156 4.500 4.350 -0.011 0.000 0.252 167 T C 0.795 175.458 174.700 -0.062 0.000 0.963 167 T CA 0.434 62.535 62.100 0.002 0.000 0.952 167 T CB -0.036 68.833 68.868 0.001 0.000 1.182 167 T HN 0.456 nan 8.240 nan 0.000 0.495 168 S N 1.045 116.706 115.700 -0.064 0.000 2.531 168 S HA 0.522 4.986 4.470 -0.011 0.000 0.279 168 S C 0.915 175.427 174.600 -0.148 0.000 1.305 168 S CA 0.630 58.775 58.200 -0.093 0.000 1.058 168 S CB -0.627 62.539 63.200 -0.057 0.000 0.899 168 S HN 1.579 nan 8.310 nan 0.000 0.493 172 H N 2.422 121.402 119.070 -0.149 0.000 2.587 172 H HA 0.565 5.115 4.556 -0.010 0.000 0.325 172 H C -0.368 174.786 175.328 -0.291 0.000 1.012 172 H CA -0.341 55.522 56.048 -0.308 0.000 1.213 172 H CB 2.138 31.605 29.762 -0.492 0.000 1.431 172 H HN 0.557 nan 8.280 nan 0.000 0.492 173 T N 5.061 119.536 114.554 -0.133 0.000 2.758 173 T HA 0.295 4.638 4.350 -0.011 0.000 0.285 173 T C 0.309 174.919 174.700 -0.151 0.000 0.981 173 T CA -0.534 61.543 62.100 -0.038 0.000 0.965 173 T CB 0.222 69.123 68.868 0.056 0.000 0.927 173 T HN 0.186 nan 8.240 nan 0.000 0.448 174 F N 3.347 123.370 119.950 0.123 0.000 2.389 174 F HA 0.375 4.899 4.527 -0.005 0.000 0.337 174 F C -1.643 174.209 175.800 0.086 0.000 1.112 174 F CA -2.395 55.661 58.000 0.094 0.000 1.192 174 F CB 0.078 39.130 39.000 0.086 0.000 1.185 174 F HN 0.334 nan 8.300 nan 0.000 0.552 175 P HA 0.033 nan 4.420 nan 0.000 0.261 175 P C -0.640 176.781 177.300 0.201 0.000 1.173 175 P CA -0.013 63.192 63.100 0.175 0.000 0.760 175 P CB 0.272 32.060 31.700 0.148 0.000 0.783 176 A N 3.208 126.134 122.820 0.177 0.000 2.366 176 A HA 0.362 4.676 4.320 -0.011 0.000 0.250 176 A C -0.074 177.635 177.584 0.208 0.000 1.099 176 A CA 0.007 52.173 52.037 0.215 0.000 0.794 176 A CB 0.280 19.401 19.000 0.202 0.000 1.056 176 A HN 0.408 nan 8.150 nan 0.000 0.499 177 V N 0.564 120.610 119.914 0.220 0.000 2.789 177 V HA 0.448 4.562 4.120 -0.011 0.000 0.311 177 V C -1.021 175.149 176.094 0.127 0.000 1.073 177 V CA -0.577 61.813 62.300 0.151 0.000 0.921 177 V CB 1.786 33.660 31.823 0.085 0.000 1.009 177 V HN 0.858 nan 8.190 nan 0.000 0.426 178 L N 5.879 127.119 121.223 0.029 0.000 2.265 178 L HA 0.553 4.887 4.340 -0.011 0.000 0.289 178 L C 0.111 176.891 176.870 -0.150 0.000 1.033 178 L CA 0.282 55.006 54.840 -0.195 0.000 0.814 178 L CB 1.373 43.295 42.059 -0.228 0.000 1.203 178 L HN 0.801 nan 8.230 nan 0.000 0.423 179 Q N 2.952 122.645 119.800 -0.178 0.000 2.180 179 Q HA 0.541 4.874 4.340 -0.011 0.000 0.241 179 Q C -0.221 175.705 176.000 -0.123 0.000 0.970 179 Q CA -0.759 54.976 55.803 -0.113 0.000 0.919 179 Q CB 0.861 29.552 28.738 -0.079 0.000 1.222 179 Q HN 0.712 nan 8.270 nan 0.000 0.482 183 G N 1.064 109.749 108.800 -0.192 0.000 2.176 183 G HA2 -0.162 3.792 3.960 -0.011 0.000 0.253 183 G HA3 -0.162 3.792 3.960 -0.011 0.000 0.253 183 G C -0.348 174.350 174.900 -0.336 0.000 0.979 183 G CA 0.392 45.334 45.100 -0.264 0.000 0.641 183 G HN 0.640 nan 8.290 nan 0.000 0.530 184 L N -0.120 120.931 121.223 -0.286 0.000 2.330 184 L HA 0.750 5.083 4.340 -0.011 0.000 0.271 184 L C 0.483 177.114 176.870 -0.398 0.000 1.013 184 L CA -2.100 52.581 54.840 -0.265 0.000 0.816 184 L CB 0.717 42.702 42.059 -0.123 0.000 1.287 184 L HN 0.114 nan 8.230 nan 0.000 0.435 185 Y N -0.031 120.061 120.300 -0.346 0.000 2.326 185 Y HA 0.565 5.108 4.550 -0.010 0.000 0.324 185 Y C 0.765 176.401 175.900 -0.440 0.000 1.291 185 Y CA 0.060 57.868 58.100 -0.487 0.000 1.348 185 Y CB 1.483 39.397 38.460 -0.911 0.000 1.294 185 Y HN 0.560 nan 8.280 nan 0.000 0.525 186 S N 2.576 118.289 115.700 0.022 0.000 2.533 186 S HA 0.763 5.226 4.470 -0.011 0.000 0.271 186 S C -1.717 173.041 174.600 0.264 0.000 1.143 186 S CA -0.768 57.536 58.200 0.174 0.000 0.891 186 S CB 0.642 63.908 63.200 0.110 0.000 1.105 186 S HN 0.764 nan 8.310 nan 0.000 0.468 187 L N 2.151 123.571 121.223 0.328 0.000 2.568 187 L HA 0.950 5.284 4.340 -0.011 0.000 0.257 187 L C -1.283 175.734 176.870 0.245 0.000 1.024 187 L CA -0.650 54.356 54.840 0.277 0.000 0.854 187 L CB 1.723 43.969 42.059 0.312 0.000 1.460 187 L HN 0.793 nan 8.230 nan 0.000 0.409 188 S N 0.702 116.566 115.700 0.274 0.000 2.542 188 S HA 0.749 5.212 4.470 -0.011 0.000 0.293 188 S C -0.829 174.035 174.600 0.440 0.000 1.089 188 S CA -0.552 57.829 58.200 0.302 0.000 0.961 188 S CB 1.827 65.158 63.200 0.219 0.000 1.062 188 S HN 0.819 nan 8.310 nan 0.000 0.483 189 S N 1.166 117.108 115.700 0.404 0.000 2.561 189 S HA 0.728 5.191 4.470 -0.011 0.000 0.303 189 S C -0.665 174.249 174.600 0.524 0.000 1.110 189 S CA -0.476 57.999 58.200 0.457 0.000 1.034 189 S CB 0.649 64.108 63.200 0.431 0.000 1.010 189 S HN 1.529 nan 8.310 nan 0.000 0.482 190 V N 2.334 122.451 119.914 0.339 0.000 3.001 190 V HA 1.001 5.115 4.120 -0.011 0.000 0.314 190 V C -0.593 175.354 176.094 -0.245 0.000 1.099 190 V CA -0.750 61.601 62.300 0.085 0.000 0.989 190 V CB 1.517 33.459 31.823 0.198 0.000 1.040 190 V HN 0.687 nan 8.190 nan 0.000 0.434 191 V N 2.130 121.737 119.914 -0.511 0.000 2.888 191 V HA 0.793 4.907 4.120 -0.011 0.000 0.309 191 V C -0.097 175.760 176.094 -0.396 0.000 1.114 191 V CA 0.442 62.409 62.300 -0.555 0.000 0.940 191 V CB 2.702 33.970 31.823 -0.926 0.000 1.021 191 V HN 1.409 nan 8.190 nan 0.000 0.426 192 T N 3.755 118.150 114.554 -0.265 0.000 2.829 192 T HA 0.822 5.166 4.350 -0.011 0.000 0.282 192 T C -0.387 174.189 174.700 -0.206 0.000 0.990 192 T CA -0.364 61.619 62.100 -0.195 0.000 1.028 192 T CB 1.357 70.167 68.868 -0.097 0.000 0.951 192 T HN 1.397 nan 8.240 nan 0.000 0.460 193 V N -1.091 118.703 119.914 -0.200 0.000 3.130 193 V HA 0.813 4.927 4.120 -0.011 0.000 0.310 193 V C -2.980 173.069 176.094 -0.075 0.000 1.158 193 V CA -3.234 58.975 62.300 -0.150 0.000 1.029 193 V CB 1.717 33.387 31.823 -0.256 0.000 1.057 193 V HN 0.733 nan 8.190 nan 0.000 0.436 194 P HA 0.187 nan 4.420 nan 0.000 0.271 194 P C 0.873 178.178 177.300 0.008 0.000 1.220 194 P CA 0.281 63.379 63.100 -0.003 0.000 0.768 194 P CB 1.281 32.989 31.700 0.014 0.000 0.848 195 S N 1.967 117.666 115.700 -0.001 0.000 2.400 195 S HA -0.192 4.272 4.470 -0.011 0.000 0.232 195 S C 1.872 176.487 174.600 0.026 0.000 1.025 195 S CA 1.483 59.686 58.200 0.006 0.000 0.993 195 S CB -1.347 61.852 63.200 -0.001 0.000 0.808 195 S HN 0.623 nan 8.310 nan 0.000 0.478 196 S N 2.403 118.118 115.700 0.026 0.000 2.469 196 S HA -0.084 4.379 4.470 -0.011 0.000 0.238 196 S C 1.777 176.404 174.600 0.044 0.000 0.998 196 S CA 0.990 59.207 58.200 0.029 0.000 0.957 196 S CB -0.835 62.377 63.200 0.021 0.000 0.764 196 S HN 0.745 nan 8.310 nan 0.000 0.514 197 S N 0.868 116.609 115.700 0.068 0.000 2.593 197 S HA 0.300 4.764 4.470 -0.011 0.000 0.217 197 S C 1.559 176.244 174.600 0.141 0.000 0.966 197 S CA -0.150 58.108 58.200 0.097 0.000 0.914 197 S CB -0.601 62.684 63.200 0.141 0.000 0.776 197 S HN 0.504 nan 8.310 nan 0.000 0.523 198 L N 1.142 122.444 121.223 0.132 0.000 2.093 198 L HA 0.073 4.407 4.340 -0.011 0.000 0.208 198 L C 2.723 179.656 176.870 0.106 0.000 1.085 198 L CA 1.305 56.237 54.840 0.154 0.000 0.755 198 L CB -0.895 41.222 42.059 0.096 0.000 0.904 198 L HN 0.556 nan 8.230 nan 0.000 0.435 199 G N -0.992 107.847 108.800 0.065 0.000 2.744 199 G HA2 -0.027 3.927 3.960 -0.011 0.000 0.211 199 G HA3 -0.027 3.927 3.960 -0.011 0.000 0.211 199 G C 0.663 175.579 174.900 0.028 0.000 1.143 199 G CA 0.741 45.867 45.100 0.043 0.000 0.788 199 G HN 0.410 nan 8.290 nan 0.000 0.534 206 Y N 1.201 121.569 120.300 0.114 0.000 2.326 206 Y HA 0.675 5.219 4.550 -0.010 0.000 0.329 206 Y C -0.085 175.958 175.900 0.238 0.000 0.973 206 Y CA -0.994 57.229 58.100 0.205 0.000 1.162 206 Y CB 1.369 39.956 38.460 0.213 0.000 1.147 206 Y HN 0.463 nan 8.280 nan 0.000 0.456 207 I N 2.150 122.927 120.570 0.346 0.000 2.436 207 I HA 0.316 4.480 4.170 -0.011 0.000 0.289 207 I C -0.028 176.044 176.117 -0.074 0.000 1.010 207 I CA -1.343 60.036 61.300 0.131 0.000 1.098 207 I CB 0.913 38.936 38.000 0.038 0.000 1.266 207 I HN 0.941 nan 8.210 nan 0.000 0.434 208 c N 3.554 121.880 118.600 -0.457 0.000 2.347 208 c HA 0.674 5.238 4.570 -0.011 0.000 0.353 208 c C 0.193 173.972 174.090 -0.518 0.000 1.273 208 c CA -0.763 54.946 56.329 -1.033 0.000 1.861 208 c CB -1.332 40.253 42.510 -1.542 0.000 2.420 208 c HN 0.917 nan 8.230 nan 0.000 0.542 209 N N 2.478 120.918 118.700 -0.435 0.000 2.439 209 N HA 0.510 5.244 4.740 -0.011 0.000 0.249 209 N C -0.811 174.545 175.510 -0.257 0.000 1.003 209 N CA -0.453 52.442 53.050 -0.259 0.000 0.942 209 N CB 1.432 39.820 38.487 -0.165 0.000 1.115 209 N HN 0.634 nan 8.380 nan 0.000 0.505 210 V N 2.176 121.957 119.914 -0.221 0.000 2.394 210 V HA 0.336 4.450 4.120 -0.011 0.000 0.282 210 V C -0.166 175.842 176.094 -0.143 0.000 1.031 210 V CA -0.731 61.452 62.300 -0.196 0.000 0.881 210 V CB 1.111 32.809 31.823 -0.209 0.000 0.982 210 V HN 0.660 nan 8.190 nan 0.000 0.451 211 N N 2.734 121.359 118.700 -0.125 0.000 2.443 211 N HA 0.250 4.984 4.740 -0.011 0.000 0.269 211 N C -0.847 174.624 175.510 -0.065 0.000 0.985 211 N CA -0.367 52.630 53.050 -0.088 0.000 0.921 211 N CB 0.874 39.310 38.487 -0.086 0.000 1.195 211 N HN 0.817 nan 8.380 nan 0.000 0.492 212 H N 4.034 123.006 119.070 -0.163 0.000 2.690 212 H HA 0.211 4.762 4.556 -0.010 0.000 0.280 212 H C 0.387 175.655 175.328 -0.100 0.000 1.138 212 H CA -0.247 55.702 56.048 -0.164 0.000 1.241 212 H CB 0.792 30.444 29.762 -0.182 0.000 1.394 212 H HN 0.512 nan 8.280 nan 0.000 0.489 213 K N 3.344 123.550 120.400 -0.322 0.000 2.155 213 K HA -0.007 4.307 4.320 -0.011 0.000 0.203 213 K C -1.071 175.342 176.600 -0.312 0.000 1.052 213 K CA 0.461 56.596 56.287 -0.253 0.000 0.948 213 K CB -0.509 31.889 32.500 -0.170 0.000 0.728 213 K HN 0.495 nan 8.250 nan 0.000 0.448 214 P HA -0.133 nan 4.420 nan 0.000 0.219 214 P C 1.084 178.252 177.300 -0.221 0.000 1.146 214 P CA 1.398 64.281 63.100 -0.363 0.000 0.808 214 P CB 0.071 31.514 31.700 -0.429 0.000 0.779 215 S N -2.870 112.690 115.700 -0.233 0.000 2.554 215 S HA 0.153 4.617 4.470 -0.011 0.000 0.226 215 S C 0.896 175.493 174.600 -0.006 0.000 0.980 215 S CA -0.119 58.088 58.200 0.012 0.000 0.939 215 S CB -0.997 62.343 63.200 0.232 0.000 0.832 215 S HN -0.013 nan 8.310 nan 0.000 0.486 216 N N 1.546 120.202 118.700 -0.072 0.000 2.710 216 N HA -0.151 4.582 4.740 -0.011 0.000 0.249 216 N C -1.157 174.341 175.510 -0.021 0.000 1.059 216 N CA 1.162 54.180 53.050 -0.052 0.000 0.720 216 N CB -1.944 36.519 38.487 -0.041 0.000 0.983 216 N HN 0.554 nan 8.380 nan 0.000 0.544 217 T N 1.606 116.163 114.554 0.006 0.000 2.733 217 T HA 0.301 4.644 4.350 -0.011 0.000 0.294 217 T C 0.274 174.963 174.700 -0.019 0.000 0.956 217 T CA -0.467 61.641 62.100 0.012 0.000 0.987 217 T CB 0.986 69.885 68.868 0.052 0.000 0.920 217 T HN 0.087 nan 8.240 nan 0.000 0.470 218 K N 2.462 122.840 120.400 -0.037 0.000 2.185 218 K HA 0.690 5.004 4.320 -0.011 0.000 0.269 218 K C -0.963 175.597 176.600 -0.067 0.000 0.987 218 K CA -0.806 55.447 56.287 -0.058 0.000 0.865 218 K CB 1.938 34.405 32.500 -0.056 0.000 1.090 218 K HN 0.268 nan 8.250 nan 0.000 0.450 219 V N 2.667 122.526 119.914 -0.092 0.000 2.656 219 V HA 0.234 4.348 4.120 -0.011 0.000 0.307 219 V C -1.037 174.985 176.094 -0.120 0.000 1.051 219 V CA -0.987 61.251 62.300 -0.102 0.000 0.893 219 V CB 2.089 33.836 31.823 -0.126 0.000 0.999 219 V HN 0.723 nan 8.190 nan 0.000 0.426 220 D N 3.813 124.152 120.400 -0.100 0.000 2.344 220 D HA 0.445 5.079 4.640 -0.011 0.000 0.239 220 D C -0.422 175.825 176.300 -0.088 0.000 1.064 220 D CA -0.383 53.554 54.000 -0.105 0.000 0.829 220 D CB 2.096 42.851 40.800 -0.074 0.000 1.129 220 D HN 0.254 nan 8.370 nan 0.000 0.506 221 K N 2.256 122.593 120.400 -0.105 0.000 2.376 221 K HA 0.236 4.549 4.320 -0.011 0.000 0.257 221 K C 0.255 176.854 176.600 -0.002 0.000 0.939 221 K CA -0.614 55.641 56.287 -0.053 0.000 0.809 221 K CB 2.306 34.770 32.500 -0.061 0.000 1.121 221 K HN 0.388 nan 8.250 nan 0.000 0.425 226 E N 4.227 124.517 120.200 0.150 0.000 2.320 226 E HA 0.877 5.221 4.350 -0.011 0.000 0.264 226 E C -1.964 174.694 176.600 0.097 0.000 0.923 226 E CA -1.163 55.316 56.400 0.131 0.000 0.796 226 E CB 2.053 31.817 29.700 0.106 0.000 1.262 226 E HN 0.464 nan 8.360 nan 0.000 0.428 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.136 63.100 0.060 0.000 0.800 227 P CB 0.000 31.733 31.700 0.054 0.000 0.726