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 2b4c_1_H DATA FIRST_RESID 2 DATA SEQUENCE QLLEQSGAEV KKPGSSVQVS cKASGGTFSM YGFNWVRQAP GHGLEWMGGI DATA SEQUENCE PIFGTSNYAQ KFRGRVTFTA DQATSTAYME LRSDDTAVYY cARDFGPDFD DATA SEQUENCE FWGQGTLVTV SSASTKGPSV FPLAPSSKST SGGTAALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKKV EPKSC 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.033 176.000 0.055 0.000 1.003 2 Q CA 0.000 55.842 55.803 0.064 0.000 1.022 2 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 3 L N -3.175 118.090 121.223 0.070 0.000 2.953 3 L HA 0.561 4.901 4.340 0.000 0.000 0.258 3 L C 0.115 177.005 176.870 0.032 0.000 1.100 3 L CA -0.468 54.392 54.840 0.034 0.000 0.971 3 L CB 0.665 42.729 42.059 0.008 0.000 1.474 3 L HN 0.070 nan 8.230 nan 0.000 0.540 4 L N 3.088 124.354 121.223 0.070 0.000 2.313 4 L HA 0.489 4.829 4.340 0.000 0.000 0.273 4 L C -0.243 176.668 176.870 0.069 0.000 1.028 4 L CA -0.150 54.735 54.840 0.075 0.000 0.871 4 L CB 0.659 42.779 42.059 0.102 0.000 1.242 4 L HN 0.378 nan 8.230 nan 0.000 0.434 5 E N 3.049 123.271 120.200 0.037 0.000 2.221 5 E HA 0.547 4.897 4.350 0.000 0.000 0.268 5 E C -1.133 175.473 176.600 0.011 0.000 0.933 5 E CA -0.922 55.495 56.400 0.028 0.000 0.809 5 E CB 1.739 31.447 29.700 0.013 0.000 1.190 5 E HN 0.583 nan 8.360 nan 0.000 0.406 6 Q N 0.673 120.484 119.800 0.019 0.000 2.427 6 Q HA 0.334 4.674 4.340 0.000 0.000 0.232 6 Q C 0.222 176.223 176.000 0.002 0.000 1.018 6 Q CA -0.821 54.996 55.803 0.023 0.000 0.965 6 Q CB 1.551 30.325 28.738 0.059 0.000 1.232 6 Q HN 0.786 nan 8.270 nan 0.000 0.510 7 S N -0.908 114.794 115.700 0.003 0.000 2.484 7 S HA 0.487 4.957 4.470 0.000 0.000 0.256 7 S C 0.384 174.967 174.600 -0.029 0.000 1.223 7 S CA -0.358 57.831 58.200 -0.019 0.000 1.002 7 S CB -0.106 63.081 63.200 -0.021 0.000 1.043 7 S HN 0.658 nan 8.310 nan 0.000 0.517 8 G N -0.671 108.104 108.800 -0.043 0.000 2.410 8 G HA2 0.636 4.596 3.960 0.000 0.000 0.330 8 G HA3 0.636 4.596 3.960 0.000 0.000 0.330 8 G C -0.219 174.635 174.900 -0.077 0.000 1.142 8 G CA -0.634 44.428 45.100 -0.063 0.000 0.902 8 G HN 1.023 nan 8.290 nan 0.000 0.491 9 A N 0.630 123.388 122.820 -0.103 0.000 2.425 9 A HA 0.628 4.948 4.320 0.000 0.000 0.242 9 A C 0.468 177.973 177.584 -0.132 0.000 1.077 9 A CA 0.193 52.160 52.037 -0.116 0.000 0.781 9 A CB 0.223 19.136 19.000 -0.144 0.000 1.020 9 A HN 0.957 nan 8.150 nan 0.000 0.494 10 E N -0.747 119.384 120.200 -0.116 0.000 2.449 10 E HA 0.608 4.958 4.350 0.000 0.000 0.278 10 E C -1.771 174.774 176.600 -0.091 0.000 1.059 10 E CA -0.907 55.431 56.400 -0.103 0.000 0.854 10 E CB 1.465 31.118 29.700 -0.077 0.000 1.465 10 E HN 0.655 nan 8.360 nan 0.000 0.462 11 V N 0.488 120.364 119.914 -0.063 0.000 2.628 11 V HA 0.600 4.721 4.120 0.000 0.000 0.306 11 V C -1.399 174.692 176.094 -0.005 0.000 1.045 11 V CA -0.517 61.760 62.300 -0.038 0.000 0.905 11 V CB 1.676 33.487 31.823 -0.020 0.000 0.997 11 V HN 0.560 nan 8.190 nan 0.000 0.436 12 K N 4.956 125.361 120.400 0.008 0.000 2.507 12 K HA 0.385 4.705 4.320 0.000 0.000 0.251 12 K C -0.909 175.711 176.600 0.033 0.000 0.943 12 K CA -0.698 55.593 56.287 0.007 0.000 0.794 12 K CB 2.135 34.620 32.500 -0.024 0.000 1.188 12 K HN 0.879 nan 8.250 nan 0.000 0.428 13 K N 1.883 122.305 120.400 0.036 0.000 2.401 13 K HA 0.246 4.566 4.320 0.000 0.000 0.278 13 K C -2.451 174.168 176.600 0.031 0.000 1.018 13 K CA -1.510 54.803 56.287 0.045 0.000 0.981 13 K CB -0.198 32.325 32.500 0.039 0.000 0.933 13 K HN 0.062 nan 8.250 nan 0.000 0.477 14 P HA -0.141 nan 4.420 nan 0.000 0.261 14 P C 0.715 178.026 177.300 0.018 0.000 1.165 14 P CA 1.647 64.767 63.100 0.033 0.000 0.759 14 P CB 0.470 32.194 31.700 0.039 0.000 0.772 15 G N 1.761 110.567 108.800 0.011 0.000 2.279 15 G HA2 -0.238 3.722 3.960 0.000 0.000 0.223 15 G HA3 -0.238 3.722 3.960 0.000 0.000 0.223 15 G C 0.476 175.369 174.900 -0.013 0.000 1.015 15 G CA 0.206 45.307 45.100 0.001 0.000 0.621 15 G HN 0.783 nan 8.290 nan 0.000 0.506 16 S N 0.381 116.072 115.700 -0.015 0.000 2.634 16 S HA 0.698 5.168 4.470 0.000 0.000 0.261 16 S C 0.421 174.990 174.600 -0.051 0.000 1.271 16 S CA 0.720 58.901 58.200 -0.031 0.000 0.985 16 S CB 1.620 64.804 63.200 -0.026 0.000 0.968 16 S HN 1.897 nan 8.310 nan 0.000 0.568 17 S N -0.423 115.235 115.700 -0.070 0.000 2.537 17 S HA 0.710 5.180 4.470 0.000 0.000 0.301 17 S C -0.688 173.838 174.600 -0.123 0.000 1.092 17 S CA -0.802 57.336 58.200 -0.104 0.000 1.048 17 S CB 1.294 64.427 63.200 -0.112 0.000 1.053 17 S HN 1.113 nan 8.310 nan 0.000 0.501 18 V N 1.978 121.789 119.914 -0.172 0.000 2.680 18 V HA 0.575 4.695 4.120 0.000 0.000 0.309 18 V C -1.144 174.803 176.094 -0.245 0.000 1.052 18 V CA -0.537 61.646 62.300 -0.195 0.000 0.908 18 V CB 1.765 33.450 31.823 -0.230 0.000 1.001 18 V HN 1.048 nan 8.190 nan 0.000 0.431 19 Q N 4.327 124.009 119.800 -0.197 0.000 2.325 19 Q HA 0.624 4.964 4.340 0.000 0.000 0.270 19 Q C -1.926 173.979 176.000 -0.160 0.000 1.020 19 Q CA -0.532 55.159 55.803 -0.187 0.000 0.785 19 Q CB 2.116 30.795 28.738 -0.099 0.000 1.259 19 Q HN 0.663 nan 8.270 nan 0.000 0.452 20 V N 3.109 122.878 119.914 -0.242 0.000 2.459 20 V HA 0.416 4.536 4.120 0.000 0.000 0.295 20 V C 0.112 176.172 176.094 -0.057 0.000 1.029 20 V CA -0.533 61.674 62.300 -0.155 0.000 0.874 20 V CB 1.507 33.216 31.823 -0.190 0.000 0.985 20 V HN 0.899 nan 8.190 nan 0.000 0.438 21 S N 2.758 118.455 115.700 -0.007 0.000 2.713 21 S HA 0.650 5.120 4.470 0.000 0.000 0.283 21 S C -0.369 174.259 174.600 0.046 0.000 1.161 21 S CA -0.692 57.402 58.200 -0.177 0.000 0.999 21 S CB 1.794 64.783 63.200 -0.352 0.000 1.039 21 S HN 0.881 nan 8.310 nan 0.000 0.548 22 c N 2.117 120.663 118.600 -0.090 0.000 3.171 22 c HA 0.440 5.010 4.570 0.000 0.000 0.336 22 c C -0.589 173.432 174.090 -0.115 0.000 1.035 22 c CA -0.681 55.630 56.329 -0.030 0.000 1.361 22 c CB -0.228 42.274 42.510 -0.014 0.000 1.804 22 c HN 0.910 nan 8.230 nan 0.000 0.535 23 K N 3.186 123.516 120.400 -0.118 0.000 2.363 23 K HA 0.370 4.690 4.320 0.000 0.000 0.289 23 K C 0.304 176.859 176.600 -0.075 0.000 1.063 23 K CA 0.193 56.394 56.287 -0.143 0.000 0.967 23 K CB 0.855 33.287 32.500 -0.113 0.000 0.987 23 K HN 0.830 nan 8.250 nan 0.000 0.473 24 A N 3.529 126.290 122.820 -0.098 0.000 2.506 24 A HA 0.191 4.511 4.320 0.000 0.000 0.320 24 A C 0.090 177.658 177.584 -0.026 0.000 1.424 24 A CA -0.473 51.592 52.037 0.046 0.000 1.044 24 A CB -0.092 19.098 19.000 0.317 0.000 1.140 24 A HN 0.565 nan 8.150 nan 0.000 0.538 25 S N 1.742 117.428 115.700 -0.024 0.000 2.150 25 S HA 0.603 5.073 4.470 0.000 0.000 0.171 25 S C 0.592 175.173 174.600 -0.032 0.000 1.620 25 S CA 0.070 58.248 58.200 -0.037 0.000 1.190 25 S CB 0.612 63.787 63.200 -0.043 0.000 1.102 25 S HN 0.999 nan 8.310 nan 0.000 0.464 26 G N 0.918 109.693 108.800 -0.041 0.000 2.641 26 G HA2 0.615 4.575 3.960 0.000 0.000 0.211 26 G HA3 0.615 4.575 3.960 0.000 0.000 0.211 26 G C 0.468 175.329 174.900 -0.065 0.000 1.338 26 G CA 0.348 45.402 45.100 -0.076 0.000 0.572 26 G HN 0.910 nan 8.290 nan 0.000 1.023 27 G N -0.350 108.416 108.800 -0.055 0.000 2.861 27 G HA2 0.411 4.371 3.960 0.000 0.000 0.160 27 G HA3 0.411 4.371 3.960 0.000 0.000 0.160 27 G C -0.441 174.497 174.900 0.063 0.000 1.570 27 G CA 0.777 45.870 45.100 -0.012 0.000 0.925 27 G HN 0.390 nan 8.290 nan 0.000 0.754 28 T N 0.866 115.500 114.554 0.135 0.000 2.867 28 T HA 0.512 4.862 4.350 0.000 0.000 0.282 28 T C -0.168 174.754 174.700 0.369 0.000 1.000 28 T CA -0.241 61.992 62.100 0.222 0.000 1.042 28 T CB 2.294 71.290 68.868 0.212 0.000 0.973 28 T HN 0.268 nan 8.240 nan 0.000 0.465 29 F N 1.051 121.093 119.950 0.153 0.000 2.581 29 F HA 0.190 4.717 4.527 0.000 0.000 0.278 29 F C 2.201 178.097 175.800 0.159 0.000 1.000 29 F CA 0.307 58.426 58.000 0.198 0.000 1.230 29 F CB -0.262 38.754 39.000 0.025 0.000 1.008 29 F HN 0.533 nan 8.300 nan 0.000 0.695 30 S N 2.175 117.866 115.700 -0.014 0.000 2.365 30 S HA -0.295 4.175 4.470 0.000 0.000 0.221 30 S C 1.986 176.401 174.600 -0.309 0.000 1.037 30 S CA 2.580 60.668 58.200 -0.186 0.000 1.060 30 S CB -0.764 62.392 63.200 -0.074 0.000 0.974 30 S HN 0.598 nan 8.310 nan 0.000 0.427 31 M N -0.534 118.870 119.600 -0.327 0.000 2.319 31 M HA 0.104 4.584 4.480 0.000 0.000 0.265 31 M C -0.154 175.905 176.300 -0.401 0.000 1.068 31 M CA 1.022 56.049 55.300 -0.454 0.000 1.118 31 M CB -0.782 31.515 32.600 -0.504 0.000 1.395 31 M HN 0.024 nan 8.290 nan 0.000 0.435 32 Y N 2.076 122.291 120.300 -0.141 0.000 2.319 32 Y HA 0.578 5.128 4.550 0.000 0.000 0.328 32 Y C 1.228 177.072 175.900 -0.094 0.000 1.133 32 Y CA -0.823 57.197 58.100 -0.134 0.000 1.265 32 Y CB 0.192 38.542 38.460 -0.182 0.000 1.218 32 Y HN 0.184 nan 8.280 nan 0.000 0.508 33 G N 1.957 110.799 108.800 0.070 0.000 2.569 33 G HA2 0.356 4.316 3.960 0.000 0.000 0.249 33 G HA3 0.356 4.316 3.960 0.000 0.000 0.249 33 G C -1.456 173.405 174.900 -0.065 0.000 1.216 33 G CA -0.334 44.813 45.100 0.078 0.000 0.845 33 G HN 0.440 nan 8.290 nan 0.000 0.568 34 F N 1.083 120.980 119.950 -0.088 0.000 2.646 34 F HA 0.315 4.842 4.527 0.000 0.000 0.364 34 F C 0.432 176.087 175.800 -0.242 0.000 1.137 34 F CA -0.933 56.956 58.000 -0.185 0.000 1.085 34 F CB 1.216 40.132 39.000 -0.140 0.000 1.331 34 F HN 0.278 nan 8.300 nan 0.000 0.472 35 N N 1.627 120.142 118.700 -0.307 0.000 2.476 35 N HA 0.335 5.075 4.740 0.000 0.000 0.275 35 N C -1.392 173.775 175.510 -0.573 0.000 1.190 35 N CA -0.275 52.593 53.050 -0.304 0.000 0.977 35 N CB 1.419 39.787 38.487 -0.199 0.000 1.200 35 N HN 0.429 nan 8.380 nan 0.000 0.515 36 W N 0.381 121.510 121.300 -0.285 0.000 2.554 36 W HA 0.384 5.044 4.660 0.000 0.000 0.324 36 W C -0.646 175.804 176.519 -0.114 0.000 1.018 36 W CA -0.762 56.504 57.345 -0.132 0.000 1.243 36 W CB 1.034 30.528 29.460 0.057 0.000 1.345 36 W HN 0.085 nan 8.180 nan 0.000 0.441 37 V N 2.175 122.185 119.914 0.159 0.000 2.349 37 V HA 0.633 4.753 4.120 0.000 0.000 0.284 37 V C 0.133 176.403 176.094 0.293 0.000 1.014 37 V CA -1.299 61.147 62.300 0.244 0.000 0.826 37 V CB 0.564 32.573 31.823 0.310 0.000 1.009 37 V HN 0.628 nan 8.190 nan 0.000 0.431 38 R N 3.183 123.774 120.500 0.151 0.000 2.577 38 R HA 0.659 4.999 4.340 0.000 0.000 0.269 38 R C -0.415 175.923 176.300 0.063 0.000 1.084 38 R CA -0.598 55.466 56.100 -0.060 0.000 1.163 38 R CB 1.141 31.090 30.300 -0.585 0.000 1.100 38 R HN 0.792 nan 8.270 nan 0.000 0.547 39 Q N 1.093 120.910 119.800 0.028 0.000 2.275 39 Q HA 0.362 4.702 4.340 0.000 0.000 0.258 39 Q C -1.525 174.523 176.000 0.079 0.000 0.960 39 Q CA -0.569 55.309 55.803 0.126 0.000 0.801 39 Q CB 2.152 31.044 28.738 0.257 0.000 1.302 39 Q HN 0.867 nan 8.270 nan 0.000 0.433 40 A N 4.626 127.509 122.820 0.105 0.000 2.386 40 A HA 0.502 4.822 4.320 0.000 0.000 0.248 40 A C -2.305 175.392 177.584 0.188 0.000 1.082 40 A CA -1.068 51.056 52.037 0.145 0.000 0.789 40 A CB -0.123 18.991 19.000 0.190 0.000 1.025 40 A HN 0.540 nan 8.150 nan 0.000 0.490 41 P HA 0.190 nan 4.420 nan 0.000 0.257 41 P C 1.046 178.371 177.300 0.042 0.000 1.189 41 P CA 2.059 65.219 63.100 0.101 0.000 0.780 41 P CB 0.290 32.047 31.700 0.095 0.000 0.772 42 G N 1.825 110.633 108.800 0.014 0.000 2.284 42 G HA2 -0.244 3.716 3.960 0.000 0.000 0.247 42 G HA3 -0.244 3.716 3.960 0.000 0.000 0.247 42 G C 0.617 175.442 174.900 -0.125 0.000 1.012 42 G CA -0.188 44.866 45.100 -0.077 0.000 0.618 42 G HN 0.542 nan 8.290 nan 0.000 0.521 43 H N 0.825 119.930 119.070 0.059 0.000 2.294 43 H HA 0.541 5.097 4.556 0.000 0.000 0.318 43 H C 1.276 176.641 175.328 0.062 0.000 1.644 43 H CA 0.583 56.666 56.048 0.059 0.000 1.466 43 H CB 0.188 29.988 29.762 0.063 0.000 1.735 43 H HN 0.453 nan 8.280 nan 0.000 0.676 44 G N -0.415 108.529 108.800 0.240 0.000 2.511 44 G HA2 0.458 4.418 3.960 0.000 0.000 0.316 44 G HA3 0.458 4.418 3.960 0.000 0.000 0.316 44 G C -0.523 174.472 174.900 0.159 0.000 1.210 44 G CA -0.719 44.474 45.100 0.155 0.000 0.969 44 G HN 0.325 nan 8.290 nan 0.000 0.492 45 L N 0.058 121.372 121.223 0.151 0.000 2.380 45 L HA 0.365 4.705 4.340 0.000 0.000 0.273 45 L C 0.494 177.501 176.870 0.228 0.000 1.138 45 L CA 0.113 55.070 54.840 0.194 0.000 0.832 45 L CB 1.022 43.204 42.059 0.206 0.000 1.124 45 L HN 0.512 nan 8.230 nan 0.000 0.454 46 E N 2.267 122.622 120.200 0.259 0.000 2.244 46 E HA 0.133 4.483 4.350 0.000 0.000 0.260 46 E C -1.617 175.218 176.600 0.393 0.000 0.884 46 E CA -0.791 55.798 56.400 0.314 0.000 0.777 46 E CB 1.135 31.005 29.700 0.282 0.000 1.197 46 E HN 0.488 nan 8.360 nan 0.000 0.416 47 W N 6.610 128.072 121.300 0.269 0.000 2.253 47 W HA 0.158 4.818 4.660 0.000 0.000 0.322 47 W C 0.130 176.857 176.519 0.347 0.000 1.342 47 W CA 0.096 57.603 57.345 0.271 0.000 1.218 47 W CB 0.679 30.300 29.460 0.270 0.000 1.205 47 W HN 0.705 nan 8.180 nan 0.000 0.551 48 M N 4.440 123.752 119.600 -0.480 0.000 2.718 48 M HA 0.393 4.873 4.480 0.000 0.000 0.259 48 M C 0.971 176.746 176.300 -0.875 0.000 1.240 48 M CA 1.066 56.066 55.300 -0.500 0.000 1.210 48 M CB 0.145 32.483 32.600 -0.437 0.000 1.281 48 M HN 0.561 nan 8.290 nan 0.000 0.515 49 G N -0.876 107.153 108.800 -1.284 0.000 2.336 49 G HA2 0.448 4.408 3.960 0.000 0.000 0.300 49 G HA3 0.448 4.408 3.960 0.000 0.000 0.300 49 G C -1.360 172.894 174.900 -1.077 0.000 1.375 49 G CA -0.530 43.873 45.100 -1.161 0.000 0.885 49 G HN 0.400 nan 8.290 nan 0.000 0.599 50 G N -1.460 106.909 108.800 -0.719 0.000 3.058 50 G HA2 0.968 4.928 3.960 0.000 0.000 0.282 50 G HA3 0.968 4.928 3.960 0.000 0.000 0.282 50 G C -0.583 174.185 174.900 -0.220 0.000 1.248 50 G CA 0.168 45.025 45.100 -0.407 0.000 0.822 50 G HN 1.695 nan 8.290 nan 0.000 0.579 51 I N -2.237 118.366 120.570 0.055 0.000 3.396 51 I HA 0.451 4.621 4.170 0.000 0.000 0.322 51 I C -2.588 173.611 176.117 0.136 0.000 1.329 51 I CA -1.169 60.214 61.300 0.137 0.000 1.052 51 I CB 1.576 39.698 38.000 0.205 0.000 1.188 51 I HN 0.412 nan 8.210 nan 0.000 0.421 52 P HA 0.386 nan 4.420 nan 0.000 0.453 52 P C 1.095 178.318 177.300 -0.128 0.000 0.969 52 P CA 0.182 63.188 63.100 -0.157 0.000 1.996 52 P CB 1.132 32.567 31.700 -0.442 0.000 1.140 53 I N -1.271 119.131 120.570 -0.281 0.000 2.614 53 I HA -0.131 4.039 4.170 0.000 0.000 0.258 53 I C 0.751 176.727 176.117 -0.234 0.000 1.189 53 I CA 1.540 62.635 61.300 -0.342 0.000 1.462 53 I CB 0.148 37.790 38.000 -0.597 0.000 1.092 53 I HN -0.166 nan 8.210 nan 0.000 0.442 54 F N -0.042 119.913 119.950 0.008 0.000 2.712 54 F HA 0.396 4.923 4.527 0.000 0.000 0.297 54 F C 1.869 177.690 175.800 0.035 0.000 1.114 54 F CA 0.328 58.340 58.000 0.020 0.000 1.305 54 F CB -0.404 38.609 39.000 0.021 0.000 1.086 54 F HN 0.071 nan 8.300 nan 0.000 0.599 55 G N 0.846 109.764 108.800 0.197 0.000 2.179 55 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 55 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 55 G C 0.394 175.394 174.900 0.166 0.000 0.977 55 G CA 0.391 45.581 45.100 0.151 0.000 0.641 55 G HN 0.510 nan 8.290 nan 0.000 0.533 56 T N -0.581 114.096 114.554 0.205 0.000 2.913 56 T HA 0.654 5.004 4.350 0.000 0.000 0.297 56 T C 0.201 175.015 174.700 0.191 0.000 1.029 56 T CA 0.506 62.720 62.100 0.190 0.000 1.104 56 T CB 1.921 70.909 68.868 0.200 0.000 0.964 56 T HN 1.707 nan 8.240 nan 0.000 0.532 57 S N 1.685 117.506 115.700 0.202 0.000 2.572 57 S HA 0.477 4.947 4.470 0.000 0.000 0.274 57 S C -1.275 173.497 174.600 0.286 0.000 1.150 57 S CA -1.084 57.254 58.200 0.230 0.000 0.944 57 S CB 1.486 64.850 63.200 0.272 0.000 1.071 57 S HN 0.891 nan 8.310 nan 0.000 0.479 58 N N 1.887 120.761 118.700 0.289 0.000 2.314 58 N HA 0.514 5.254 4.740 0.000 0.000 0.294 58 N C -1.372 174.403 175.510 0.441 0.000 1.029 58 N CA -0.427 52.839 53.050 0.360 0.000 0.845 58 N CB 1.868 40.545 38.487 0.316 0.000 1.321 58 N HN 0.873 nan 8.380 nan 0.000 0.481 59 Y N 0.631 121.092 120.300 0.269 0.000 2.665 59 Y HA 0.831 5.381 4.550 0.000 0.000 0.336 59 Y C -0.728 175.301 175.900 0.216 0.000 1.085 59 Y CA -1.341 56.831 58.100 0.120 0.000 1.096 59 Y CB 0.501 39.140 38.460 0.299 0.000 1.301 59 Y HN 0.419 nan 8.280 nan 0.000 0.493 60 A N 1.309 124.232 122.820 0.172 0.000 2.327 60 A HA 0.208 4.528 4.320 0.000 0.000 0.283 60 A C 0.950 178.649 177.584 0.192 0.000 1.127 60 A CA -0.518 51.694 52.037 0.292 0.000 0.810 60 A CB 1.092 20.345 19.000 0.421 0.000 1.066 60 A HN 0.988 nan 8.150 nan 0.000 0.492 61 Q N 0.636 120.473 119.800 0.062 0.000 2.181 61 Q HA -0.175 4.165 4.340 0.000 0.000 0.205 61 Q C 1.011 177.016 176.000 0.007 0.000 0.980 61 Q CA 1.576 57.388 55.803 0.016 0.000 0.862 61 Q CB -0.018 28.720 28.738 -0.000 0.000 0.905 61 Q HN 0.721 nan 8.270 nan 0.000 0.429 62 K N -0.165 120.154 120.400 -0.136 0.000 2.280 62 K HA -0.116 4.204 4.320 0.000 0.000 0.202 62 K C 0.386 176.674 176.600 -0.520 0.000 1.047 62 K CA 0.784 56.825 56.287 -0.411 0.000 0.942 62 K CB -0.012 32.069 32.500 -0.697 0.000 0.739 62 K HN 0.196 nan 8.250 nan 0.000 0.457 63 F N 1.337 121.384 119.950 0.162 0.000 2.848 63 F HA 0.283 4.810 4.527 0.000 0.000 0.321 63 F C 0.354 176.257 175.800 0.172 0.000 1.281 63 F CA -0.774 57.306 58.000 0.133 0.000 1.209 63 F CB 0.197 39.261 39.000 0.108 0.000 1.152 63 F HN -0.349 nan 8.300 nan 0.000 0.521 64 R N 0.603 121.267 120.500 0.273 0.000 2.370 64 R HA 0.307 4.647 4.340 0.000 0.000 0.309 64 R C 1.192 177.560 176.300 0.113 0.000 1.059 64 R CA 0.615 56.879 56.100 0.273 0.000 0.981 64 R CB 0.409 30.828 30.300 0.200 0.000 0.972 64 R HN 0.712 nan 8.270 nan 0.000 0.437 65 G N 3.005 111.818 108.800 0.021 0.000 2.198 65 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 65 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 65 G C 0.753 175.612 174.900 -0.068 0.000 1.025 65 G CA 0.405 45.478 45.100 -0.045 0.000 0.769 65 G HN 0.665 nan 8.290 nan 0.000 0.507 66 R N -1.368 119.083 120.500 -0.082 0.000 2.412 66 R HA 0.247 4.587 4.340 0.000 0.000 0.212 66 R C 0.984 177.148 176.300 -0.227 0.000 0.878 66 R CA 0.880 56.926 56.100 -0.089 0.000 1.022 66 R CB 0.804 31.124 30.300 0.032 0.000 1.265 66 R HN 0.658 nan 8.270 nan 0.000 0.620 67 V N 0.089 119.796 119.914 -0.345 0.000 2.532 67 V HA 0.583 4.703 4.120 0.000 0.000 0.295 67 V C -0.325 175.323 176.094 -0.745 0.000 1.041 67 V CA -0.454 61.451 62.300 -0.657 0.000 0.926 67 V CB 1.868 33.175 31.823 -0.861 0.000 0.992 67 V HN -0.035 nan 8.190 nan 0.000 0.457 68 T N 4.717 118.788 114.554 -0.805 0.000 3.133 68 T HA 0.474 4.824 4.350 0.000 0.000 0.368 68 T C -0.727 173.662 174.700 -0.517 0.000 1.190 68 T CA 0.016 61.791 62.100 -0.542 0.000 1.282 68 T CB -0.133 68.538 68.868 -0.329 0.000 1.042 68 T HN 0.458 nan 8.240 nan 0.000 0.536 69 F N 3.292 123.161 119.950 -0.136 0.000 2.471 69 F HA 0.407 4.934 4.527 0.000 0.000 0.365 69 F C 1.446 177.260 175.800 0.024 0.000 1.095 69 F CA -0.594 57.376 58.000 -0.050 0.000 1.174 69 F CB 0.210 39.234 39.000 0.041 0.000 1.105 69 F HN 0.353 nan 8.300 nan 0.000 0.535 70 T N 0.374 115.049 114.554 0.202 0.000 2.907 70 T HA 0.905 5.255 4.350 0.000 0.000 0.292 70 T C -0.746 174.124 174.700 0.284 0.000 1.043 70 T CA -1.059 61.141 62.100 0.166 0.000 1.003 70 T CB 2.062 70.947 68.868 0.027 0.000 1.084 70 T HN 0.725 nan 8.240 nan 0.000 0.483 71 A N 1.373 124.337 122.820 0.239 0.000 2.381 71 A HA 0.651 4.971 4.320 0.000 0.000 0.299 71 A C -1.222 176.520 177.584 0.263 0.000 1.049 71 A CA -0.731 51.496 52.037 0.317 0.000 0.715 71 A CB 1.471 20.620 19.000 0.249 0.000 1.222 71 A HN 0.802 nan 8.150 nan 0.000 0.428 72 D N 2.090 122.664 120.400 0.290 0.000 2.454 72 D HA 0.349 4.989 4.640 0.000 0.000 0.225 72 D C 0.792 177.126 176.300 0.058 0.000 1.081 72 D CA -0.071 54.020 54.000 0.151 0.000 0.864 72 D CB 1.254 42.155 40.800 0.169 0.000 1.040 72 D HN 0.500 nan 8.370 nan 0.000 0.517 73 Q N 1.946 121.820 119.800 0.122 0.000 2.437 73 Q HA -0.000 4.340 4.340 0.000 0.000 0.210 73 Q C 1.729 177.707 176.000 -0.036 0.000 0.972 73 Q CA 1.004 56.870 55.803 0.106 0.000 0.903 73 Q CB 0.299 29.145 28.738 0.181 0.000 0.967 73 Q HN 0.588 nan 8.270 nan 0.000 0.486 74 A N 0.225 123.023 122.820 -0.037 0.000 1.929 74 A HA -0.116 4.204 4.320 0.000 0.000 0.216 74 A C 2.113 179.639 177.584 -0.096 0.000 1.176 74 A CA 1.618 53.626 52.037 -0.049 0.000 0.628 74 A CB -0.403 18.581 19.000 -0.027 0.000 0.816 74 A HN 0.437 nan 8.150 nan 0.000 0.444 75 T N -4.486 109.990 114.554 -0.131 0.000 3.069 75 T HA 0.260 4.610 4.350 0.000 0.000 0.252 75 T C 0.554 175.047 174.700 -0.345 0.000 1.053 75 T CA 0.734 62.734 62.100 -0.167 0.000 0.964 75 T CB -0.103 68.712 68.868 -0.089 0.000 1.005 75 T HN 0.503 nan 8.240 nan 0.000 0.532 76 S N 1.037 116.391 115.700 -0.576 0.000 3.614 76 S HA -0.134 4.336 4.470 0.000 0.000 0.360 76 S C 0.097 173.876 174.600 -1.368 0.000 1.023 76 S CA 0.767 58.178 58.200 -1.315 0.000 1.114 76 S CB -2.150 60.611 63.200 -0.732 0.000 0.907 76 S HN 0.816 nan 8.310 nan 0.000 0.470 77 T N 1.476 115.500 114.554 -0.885 0.000 2.841 77 T HA 0.708 5.058 4.350 0.000 0.000 0.283 77 T C 0.076 174.608 174.700 -0.279 0.000 1.000 77 T CA 0.026 61.809 62.100 -0.528 0.000 0.977 77 T CB 1.868 70.485 68.868 -0.420 0.000 0.979 77 T HN 0.532 nan 8.240 nan 0.000 0.446 78 A N 2.969 125.676 122.820 -0.188 0.000 2.290 78 A HA 0.768 5.088 4.320 0.000 0.000 0.310 78 A C -1.258 176.408 177.584 0.138 0.000 1.202 78 A CA -0.506 51.586 52.037 0.092 0.000 0.837 78 A CB 0.250 19.269 19.000 0.031 0.000 1.139 78 A HN 0.792 nan 8.150 nan 0.000 0.509 79 Y N 1.019 121.493 120.300 0.291 0.000 2.567 79 Y HA 0.753 5.303 4.550 0.000 0.000 0.333 79 Y C 0.272 176.087 175.900 -0.142 0.000 1.106 79 Y CA -0.984 57.177 58.100 0.103 0.000 1.157 79 Y CB 1.970 40.420 38.460 -0.016 0.000 1.277 79 Y HN 0.566 nan 8.280 nan 0.000 0.490 80 M N 2.469 121.842 119.600 -0.379 0.000 2.274 80 M HA 0.263 4.743 4.480 0.000 0.000 0.272 80 M C -1.952 173.973 176.300 -0.626 0.000 1.053 80 M CA -0.230 54.582 55.300 -0.813 0.000 0.978 80 M CB 1.993 33.452 32.600 -1.902 0.000 1.836 80 M HN 0.950 nan 8.290 nan 0.000 0.484 81 E N 4.351 124.221 120.200 -0.549 0.000 2.244 81 E HA 0.913 5.263 4.350 0.000 0.000 0.266 81 E C -1.783 174.549 176.600 -0.446 0.000 0.914 81 E CA -0.629 55.517 56.400 -0.424 0.000 0.794 81 E CB 2.175 31.693 29.700 -0.303 0.000 1.210 81 E HN 0.762 nan 8.360 nan 0.000 0.414 82 L N 2.236 123.461 121.223 0.005 0.000 2.700 82 L HA 0.487 4.827 4.340 0.000 0.000 0.255 82 L C -0.751 176.145 176.870 0.044 0.000 0.933 82 L CA -0.902 53.954 54.840 0.027 0.000 0.920 82 L CB 1.849 43.916 42.059 0.013 0.000 1.472 82 L HN 0.539 nan 8.230 nan 0.000 0.426 83 R N 0.100 120.639 120.500 0.064 0.000 2.930 83 R HA 0.418 4.758 4.340 0.000 0.000 0.257 83 R C 0.655 177.003 176.300 0.080 0.000 1.107 83 R CA -0.683 55.456 56.100 0.065 0.000 0.999 83 R CB 1.764 32.100 30.300 0.060 0.000 1.209 83 R HN 0.643 nan 8.270 nan 0.000 0.486 84 S N 0.779 116.525 115.700 0.077 0.000 2.419 84 S HA -0.152 4.318 4.470 0.000 0.000 0.235 84 S C 1.118 175.774 174.600 0.093 0.000 1.019 84 S CA 2.092 60.345 58.200 0.089 0.000 0.982 84 S CB -0.159 63.090 63.200 0.082 0.000 0.789 84 S HN 0.626 nan 8.310 nan 0.000 0.490 85 D N -0.446 120.004 120.400 0.084 0.000 2.323 85 D HA -0.063 4.577 4.640 0.000 0.000 0.209 85 D C 0.702 177.064 176.300 0.104 0.000 0.973 85 D CA 0.511 54.559 54.000 0.080 0.000 0.874 85 D CB -0.463 40.373 40.800 0.059 0.000 0.930 85 D HN 0.293 nan 8.370 nan 0.000 0.521 86 D N 0.741 121.219 120.400 0.131 0.000 2.347 86 D HA -0.023 4.617 4.640 0.000 0.000 0.215 86 D C 0.160 176.587 176.300 0.213 0.000 0.976 86 D CA 0.473 54.587 54.000 0.190 0.000 0.884 86 D CB -0.187 40.724 40.800 0.185 0.000 0.915 86 D HN 0.100 nan 8.370 nan 0.000 0.526 87 T N 1.455 116.101 114.554 0.153 0.000 2.754 87 T HA 0.445 4.796 4.350 0.000 0.000 0.282 87 T C 0.155 174.921 174.700 0.110 0.000 0.923 87 T CA 0.024 62.212 62.100 0.147 0.000 1.164 87 T CB 0.401 69.342 68.868 0.123 0.000 0.873 87 T HN 0.100 nan 8.240 nan 0.000 0.537 88 A N 3.142 126.028 122.820 0.109 0.000 2.586 88 A HA 0.646 4.966 4.320 0.000 0.000 0.290 88 A C -0.973 176.590 177.584 -0.035 0.000 1.086 88 A CA -0.772 51.238 52.037 -0.045 0.000 0.665 88 A CB 1.115 19.957 19.000 -0.264 0.000 1.279 88 A HN 0.484 nan 8.150 nan 0.000 0.423 89 V N 1.970 121.842 119.914 -0.070 0.000 2.322 89 V HA 0.243 4.363 4.120 0.000 0.000 0.258 89 V C -1.072 174.940 176.094 -0.136 0.000 1.074 89 V CA -0.067 62.190 62.300 -0.071 0.000 0.909 89 V CB -0.802 30.965 31.823 -0.094 0.000 1.090 89 V HN 0.593 nan 8.190 nan 0.000 0.486 90 Y N 4.336 124.604 120.300 -0.054 0.000 2.537 90 Y HA 0.321 4.871 4.550 0.000 0.000 0.339 90 Y C 0.140 176.053 175.900 0.022 0.000 1.066 90 Y CA -0.134 58.003 58.100 0.062 0.000 1.357 90 Y CB 0.008 38.529 38.460 0.102 0.000 1.175 90 Y HN 0.494 nan 8.280 nan 0.000 0.525 91 Y N 1.738 122.216 120.300 0.297 0.000 2.342 91 Y HA 0.363 4.913 4.550 0.000 0.000 0.334 91 Y C 0.026 175.942 175.900 0.026 0.000 1.067 91 Y CA -1.025 57.201 58.100 0.211 0.000 1.128 91 Y CB 1.387 40.019 38.460 0.287 0.000 1.200 91 Y HN 0.629 nan 8.280 nan 0.000 0.464 92 c N 4.523 123.094 118.600 -0.049 0.000 2.239 92 c HA 0.880 5.450 4.570 0.000 0.000 0.323 92 c C -0.092 173.669 174.090 -0.549 0.000 1.205 92 c CA -0.541 55.385 56.329 -0.672 0.000 1.584 92 c CB -1.982 40.037 42.510 -0.819 0.000 2.201 92 c HN 0.824 nan 8.230 nan 0.000 0.475 93 A N 6.517 128.825 122.820 -0.854 0.000 2.304 93 A HA 0.695 5.015 4.320 0.000 0.000 0.323 93 A C -0.147 176.875 177.584 -0.938 0.000 1.195 93 A CA -0.562 50.799 52.037 -1.126 0.000 0.826 93 A CB 0.551 18.333 19.000 -2.031 0.000 1.184 93 A HN 0.939 nan 8.150 nan 0.000 0.496 94 R N 2.153 122.219 120.500 -0.723 0.000 2.265 94 R HA 0.181 4.521 4.340 0.000 0.000 0.314 94 R C -0.582 175.503 176.300 -0.359 0.000 1.053 94 R CA -0.319 55.309 56.100 -0.786 0.000 0.931 94 R CB 0.394 30.247 30.300 -0.745 0.000 1.024 94 R HN 0.900 nan 8.270 nan 0.000 0.457 95 D N 2.334 122.593 120.400 -0.234 0.000 2.390 95 D HA -0.154 4.486 4.640 0.000 0.000 0.236 95 D C 0.754 177.110 176.300 0.095 0.000 1.189 95 D CA 0.187 54.259 54.000 0.120 0.000 0.887 95 D CB 0.487 41.364 40.800 0.128 0.000 1.198 95 D HN 0.472 nan 8.370 nan 0.000 0.444 96 F N 1.526 121.487 119.950 0.018 0.000 2.171 96 F HA 0.112 4.639 4.527 0.000 0.000 0.300 96 F C 1.239 177.134 175.800 0.158 0.000 1.090 96 F CA 1.977 59.997 58.000 0.034 0.000 1.293 96 F CB -0.320 38.679 39.000 -0.002 0.000 1.013 96 F HN 0.574 nan 8.300 nan 0.000 0.486 97 G N -0.944 108.032 108.800 0.293 0.000 2.462 97 G HA2 -0.041 3.919 3.960 0.000 0.000 0.685 97 G HA3 -0.041 3.919 3.960 0.000 0.000 0.685 97 G C -3.004 172.003 174.900 0.178 0.000 1.295 97 G CA -0.953 44.316 45.100 0.282 0.000 0.941 97 G HN 0.022 nan 8.290 nan 0.000 0.554 98 P HA 0.222 nan 4.420 nan 0.000 0.271 98 P C -0.393 176.969 177.300 0.103 0.000 1.216 98 P CA -0.078 63.065 63.100 0.071 0.000 0.776 98 P CB 0.658 32.365 31.700 0.012 0.000 0.881 99 D N 3.347 123.810 120.400 0.106 0.000 3.057 99 D HA 0.084 4.724 4.640 0.000 0.000 0.246 99 D C -0.827 175.515 176.300 0.069 0.000 1.238 99 D CA -0.161 53.905 54.000 0.109 0.000 0.949 99 D CB -0.545 40.308 40.800 0.088 0.000 1.086 99 D HN 0.139 nan 8.370 nan 0.000 0.487 100 F N 0.869 120.829 119.950 0.018 0.000 2.410 100 F HA 0.236 4.763 4.527 0.000 0.000 0.349 100 F C 1.428 177.317 175.800 0.149 0.000 1.117 100 F CA -1.176 56.784 58.000 -0.068 0.000 1.104 100 F CB 1.006 39.699 39.000 -0.513 0.000 1.122 100 F HN -0.110 nan 8.300 nan 0.000 0.483 101 D N 1.410 121.991 120.400 0.302 0.000 2.290 101 D HA -0.010 4.630 4.640 0.000 0.000 0.224 101 D C 0.073 176.462 176.300 0.148 0.000 0.967 101 D CA 0.606 54.756 54.000 0.251 0.000 0.893 101 D CB -0.484 40.447 40.800 0.218 0.000 1.037 101 D HN 0.258 nan 8.370 nan 0.000 0.477 102 F N 0.243 120.226 119.950 0.055 0.000 2.420 102 F HA 0.394 4.921 4.527 0.000 0.000 0.352 102 F C -0.137 175.649 175.800 -0.024 0.000 1.108 102 F CA -0.755 57.274 58.000 0.048 0.000 1.162 102 F CB 0.725 39.660 39.000 -0.109 0.000 1.118 102 F HN -0.141 nan 8.300 nan 0.000 0.510 103 W N 1.456 122.800 121.300 0.074 0.000 2.719 103 W HA 0.679 5.339 4.660 0.000 0.000 0.352 103 W C 0.312 176.876 176.519 0.075 0.000 1.085 103 W CA -1.162 56.206 57.345 0.038 0.000 1.187 103 W CB 1.298 30.756 29.460 -0.003 0.000 1.417 103 W HN 0.629 nan 8.180 nan 0.000 0.557 104 G N 0.131 109.112 108.800 0.302 0.000 2.502 104 G HA2 0.219 4.179 3.960 0.000 0.000 0.305 104 G HA3 0.219 4.179 3.960 0.000 0.000 0.305 104 G C 0.221 175.304 174.900 0.304 0.000 1.190 104 G CA -0.454 44.780 45.100 0.222 0.000 0.933 104 G HN 0.594 nan 8.290 nan 0.000 0.503 105 Q N -0.351 119.557 119.800 0.180 0.000 2.170 105 Q HA 0.128 4.468 4.340 0.000 0.000 0.203 105 Q C 1.273 177.325 176.000 0.088 0.000 0.976 105 Q CA 1.010 56.903 55.803 0.149 0.000 0.858 105 Q CB -0.120 28.659 28.738 0.068 0.000 0.907 105 Q HN 1.068 nan 8.270 nan 0.000 0.433 106 G N 1.145 109.920 108.800 -0.042 0.000 3.039 106 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 106 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 106 G C -0.344 174.419 174.900 -0.228 0.000 1.066 106 G CA -0.184 44.654 45.100 -0.436 0.000 0.774 106 G HN 0.200 nan 8.290 nan 0.000 0.591 107 T N -0.437 114.034 114.554 -0.138 0.000 2.824 107 T HA 0.632 4.982 4.350 0.000 0.000 0.282 107 T C -0.178 174.520 174.700 -0.004 0.000 0.993 107 T CA -0.842 61.227 62.100 -0.052 0.000 0.967 107 T CB 2.043 70.911 68.868 -0.000 0.000 0.960 107 T HN 1.721 nan 8.240 nan 0.000 0.441 108 L N 4.384 125.589 121.223 -0.030 0.000 2.268 108 L HA 0.561 4.901 4.340 0.000 0.000 0.289 108 L C -0.760 176.119 176.870 0.014 0.000 1.064 108 L CA -0.428 54.415 54.840 0.005 0.000 0.824 108 L CB 0.420 42.451 42.059 -0.047 0.000 1.202 108 L HN 0.639 nan 8.230 nan 0.000 0.433 109 V N 4.772 124.751 119.914 0.109 0.000 2.348 109 V HA 0.365 4.485 4.120 0.000 0.000 0.270 109 V C 0.405 176.538 176.094 0.065 0.000 1.037 109 V CA -0.376 61.951 62.300 0.046 0.000 0.872 109 V CB 0.925 32.742 31.823 -0.011 0.000 1.002 109 V HN 0.832 nan 8.190 nan 0.000 0.464 110 T N 4.747 119.297 114.554 -0.007 0.000 2.799 110 T HA 0.439 4.789 4.350 0.000 0.000 0.286 110 T C -0.033 174.688 174.700 0.035 0.000 0.973 110 T CA -0.353 61.748 62.100 0.001 0.000 1.035 110 T CB 1.529 70.330 68.868 -0.111 0.000 0.932 110 T HN 0.325 nan 8.240 nan 0.000 0.469 111 V N 3.482 123.446 119.914 0.083 0.000 2.304 111 V HA 0.626 4.746 4.120 0.000 0.000 0.269 111 V C 0.229 176.403 176.094 0.133 0.000 1.036 111 V CA -0.321 62.033 62.300 0.092 0.000 0.840 111 V CB 0.615 32.491 31.823 0.089 0.000 1.036 111 V HN 0.949 nan 8.190 nan 0.000 0.466 112 S N 2.852 118.645 115.700 0.155 0.000 2.570 112 S HA 0.442 4.912 4.470 0.000 0.000 0.270 112 S C 0.781 175.481 174.600 0.166 0.000 1.149 112 S CA -0.212 58.113 58.200 0.208 0.000 0.837 112 S CB 2.400 65.847 63.200 0.412 0.000 1.124 112 S HN 0.516 nan 8.310 nan 0.000 0.465 113 S N 1.316 117.091 115.700 0.126 0.000 2.496 113 S HA 0.308 4.778 4.470 0.000 0.000 0.224 113 S C 0.885 175.540 174.600 0.091 0.000 0.996 113 S CA 0.431 58.683 58.200 0.086 0.000 0.927 113 S CB -0.202 63.028 63.200 0.050 0.000 0.774 113 S HN 0.932 nan 8.310 nan 0.000 0.524 114 A N 1.841 124.730 122.820 0.114 0.000 2.407 114 A HA 0.519 4.839 4.320 0.000 0.000 0.248 114 A C 0.519 178.223 177.584 0.200 0.000 1.082 114 A CA -0.282 51.805 52.037 0.083 0.000 0.785 114 A CB 0.230 19.160 19.000 -0.117 0.000 1.020 114 A HN 0.276 nan 8.150 nan 0.000 0.489 115 S N 0.292 116.080 115.700 0.147 0.000 2.617 115 S HA 0.465 4.935 4.470 0.000 0.000 0.269 115 S C 0.654 175.410 174.600 0.260 0.000 1.292 115 S CA -0.159 58.142 58.200 0.168 0.000 1.010 115 S CB 0.775 64.036 63.200 0.101 0.000 0.944 115 S HN 0.910 nan 8.310 nan 0.000 0.536 116 T N 1.193 115.882 114.554 0.225 0.000 2.918 116 T HA 0.346 4.696 4.350 0.000 0.000 0.302 116 T C -0.289 174.544 174.700 0.222 0.000 1.045 116 T CA -0.538 61.718 62.100 0.260 0.000 1.114 116 T CB 0.318 69.301 68.868 0.192 0.000 0.965 116 T HN 0.369 nan 8.240 nan 0.000 0.540 117 K N 1.150 121.699 120.400 0.249 0.000 2.507 117 K HA 0.447 4.767 4.320 0.000 0.000 0.251 117 K C 0.092 176.714 176.600 0.037 0.000 0.943 117 K CA -0.576 55.799 56.287 0.147 0.000 0.794 117 K CB 2.010 34.605 32.500 0.158 0.000 1.188 117 K HN 0.943 nan 8.250 nan 0.000 0.428 118 G N 4.671 113.472 108.800 0.002 0.000 2.406 118 G HA2 0.212 4.172 3.960 0.000 0.000 0.251 118 G HA3 0.212 4.172 3.960 0.000 0.000 0.251 118 G C -2.301 172.538 174.900 -0.101 0.000 1.271 118 G CA -0.715 44.333 45.100 -0.087 0.000 0.859 118 G HN 0.355 nan 8.290 nan 0.000 0.540 119 P HA 0.206 nan 4.420 nan 0.000 0.279 119 P C -0.449 176.791 177.300 -0.101 0.000 1.239 119 P CA -0.312 62.737 63.100 -0.084 0.000 0.789 119 P CB 1.509 33.074 31.700 -0.226 0.000 0.933 120 S N 1.396 117.042 115.700 -0.090 0.000 2.429 120 S HA 0.338 4.808 4.470 0.000 0.000 0.302 120 S C 0.056 174.367 174.600 -0.481 0.000 1.115 120 S CA -0.617 57.409 58.200 -0.291 0.000 1.095 120 S CB 0.714 63.763 63.200 -0.251 0.000 0.987 120 S HN 0.199 nan 8.310 nan 0.000 0.474 121 V N 4.690 124.283 119.914 -0.534 0.000 2.407 121 V HA 0.515 4.635 4.120 0.000 0.000 0.278 121 V C -0.884 174.847 176.094 -0.605 0.000 1.037 121 V CA -0.464 61.583 62.300 -0.421 0.000 0.900 121 V CB 0.326 32.009 31.823 -0.232 0.000 0.983 121 V HN 0.710 nan 8.190 nan 0.000 0.459 122 F N 5.160 125.136 119.950 0.043 0.000 2.507 122 F HA 0.595 5.122 4.527 0.000 0.000 0.325 122 F C -2.368 173.471 175.800 0.065 0.000 1.116 122 F CA -2.911 55.119 58.000 0.050 0.000 0.930 122 F CB 1.874 40.907 39.000 0.055 0.000 1.146 122 F HN 0.304 nan 8.300 nan 0.000 0.447 123 P HA 0.243 nan 4.420 nan 0.000 0.275 123 P C -0.494 176.916 177.300 0.183 0.000 1.227 123 P CA -0.135 63.076 63.100 0.185 0.000 0.781 123 P CB 0.704 32.494 31.700 0.150 0.000 0.906 124 L N 1.798 123.129 121.223 0.181 0.000 2.719 124 L HA 0.431 4.771 4.340 0.000 0.000 0.236 124 L C 0.673 177.613 176.870 0.117 0.000 1.221 124 L CA -0.804 54.125 54.840 0.148 0.000 1.048 124 L CB 0.092 42.252 42.059 0.168 0.000 1.364 124 L HN 0.383 nan 8.230 nan 0.000 0.447 125 A N 1.862 124.743 122.820 0.102 0.000 2.520 125 A HA 0.397 4.717 4.320 0.000 0.000 0.235 125 A C -2.203 175.410 177.584 0.049 0.000 1.065 125 A CA -0.581 51.504 52.037 0.079 0.000 0.764 125 A CB -0.370 18.675 19.000 0.075 0.000 1.002 125 A HN 0.276 nan 8.150 nan 0.000 0.502 126 P HA 0.380 nan 4.420 nan 0.000 0.275 126 P C -0.294 177.016 177.300 0.017 0.000 1.228 126 P CA 0.049 63.154 63.100 0.009 0.000 0.786 126 P CB 1.216 32.910 31.700 -0.010 0.000 0.927 127 S N 0.103 115.810 115.700 0.011 0.000 2.806 127 S HA 0.278 4.749 4.470 0.000 0.000 0.306 127 S C 1.029 175.634 174.600 0.007 0.000 1.167 127 S CA -0.530 57.677 58.200 0.013 0.000 0.847 127 S CB 1.110 64.319 63.200 0.015 0.000 1.216 127 S HN 0.298 nan 8.310 nan 0.000 0.532 128 S N 0.626 116.330 115.700 0.008 0.000 2.423 128 S HA -0.001 4.469 4.470 0.000 0.000 0.231 128 S C 0.698 175.300 174.600 0.003 0.000 1.014 128 S CA 1.096 59.300 58.200 0.005 0.000 0.965 128 S CB -0.195 63.009 63.200 0.006 0.000 0.785 128 S HN 0.451 nan 8.310 nan 0.000 0.495 129 K N 2.026 122.428 120.400 0.004 0.000 2.969 129 K HA 0.225 4.545 4.320 0.000 0.000 0.222 129 K C 0.291 176.893 176.600 0.002 0.000 1.172 129 K CA -0.065 56.224 56.287 0.003 0.000 1.192 129 K CB 0.367 32.869 32.500 0.003 0.000 1.111 129 K HN 0.327 nan 8.250 nan 0.000 0.457 130 S N -1.720 113.980 115.700 -0.000 0.000 3.078 130 S HA 0.017 4.487 4.470 0.000 0.000 0.248 130 S C -0.140 174.454 174.600 -0.011 0.000 0.857 130 S CA -0.703 57.495 58.200 -0.003 0.000 1.139 130 S CB 0.091 63.291 63.200 0.000 0.000 1.186 130 S HN 0.093 nan 8.310 nan 0.000 0.567 131 T N -0.760 113.788 114.554 -0.009 0.000 2.930 131 T HA 0.587 4.937 4.350 0.000 0.000 0.313 131 T C -0.649 174.045 174.700 -0.009 0.000 1.019 131 T CA -0.386 61.706 62.100 -0.013 0.000 1.004 131 T CB 1.356 70.217 68.868 -0.011 0.000 0.987 131 T HN 0.061 nan 8.240 nan 0.000 0.456 132 S N 3.110 118.804 115.700 -0.011 0.000 2.921 132 S HA 0.662 5.132 4.470 0.000 0.000 0.244 132 S C 1.036 175.632 174.600 -0.008 0.000 1.291 132 S CA 0.703 58.898 58.200 -0.008 0.000 1.010 132 S CB -1.013 62.182 63.200 -0.007 0.000 1.255 132 S HN 1.655 nan 8.310 nan 0.000 0.492 133 G N 3.180 111.976 108.800 -0.006 0.000 2.594 133 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 133 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 133 G C 0.603 175.499 174.900 -0.006 0.000 1.163 133 G CA -0.124 44.973 45.100 -0.005 0.000 1.074 133 G HN 1.070 nan 8.290 nan 0.000 0.589 134 G N -0.016 108.781 108.800 -0.006 0.000 3.042 134 G HA2 0.464 4.424 3.960 0.000 0.000 0.212 134 G HA3 0.464 4.424 3.960 0.000 0.000 0.212 134 G C 0.688 175.581 174.900 -0.011 0.000 1.166 134 G CA 1.889 46.986 45.100 -0.005 0.000 0.767 134 G HN 1.344 nan 8.290 nan 0.000 0.546 135 T N 0.073 114.617 114.554 -0.017 0.000 2.867 135 T HA 0.683 5.033 4.350 0.000 0.000 0.282 135 T C -0.158 174.518 174.700 -0.039 0.000 1.000 135 T CA -0.109 61.973 62.100 -0.030 0.000 1.042 135 T CB 1.486 70.336 68.868 -0.030 0.000 0.973 135 T HN 0.268 nan 8.240 nan 0.000 0.465 136 A N 2.551 125.333 122.820 -0.064 0.000 2.354 136 A HA 0.933 5.253 4.320 0.000 0.000 0.321 136 A C -0.441 177.074 177.584 -0.114 0.000 1.125 136 A CA -0.714 51.277 52.037 -0.076 0.000 0.799 136 A CB 1.367 20.319 19.000 -0.080 0.000 1.293 136 A HN 1.314 nan 8.150 nan 0.000 0.452 137 A N 1.646 124.408 122.820 -0.097 0.000 2.359 137 A HA 0.712 5.032 4.320 0.000 0.000 0.303 137 A C -0.666 176.859 177.584 -0.098 0.000 1.066 137 A CA -0.439 51.533 52.037 -0.108 0.000 0.730 137 A CB 0.778 19.746 19.000 -0.052 0.000 1.211 137 A HN 1.666 nan 8.150 nan 0.000 0.439 138 L N -0.290 120.842 121.223 -0.151 0.000 2.389 138 L HA 1.097 5.437 4.340 0.000 0.000 0.249 138 L C 0.059 176.899 176.870 -0.049 0.000 1.083 138 L CA -0.192 54.601 54.840 -0.078 0.000 0.876 138 L CB 0.672 42.676 42.059 -0.091 0.000 1.489 138 L HN 1.372 nan 8.230 nan 0.000 0.412 139 G N -1.198 107.690 108.800 0.148 0.000 2.428 139 G HA2 0.514 4.474 3.960 0.000 0.000 0.305 139 G HA3 0.514 4.474 3.960 0.000 0.000 0.305 139 G C -2.078 173.103 174.900 0.469 0.000 1.260 139 G CA -0.207 45.117 45.100 0.374 0.000 0.853 139 G HN 0.824 nan 8.290 nan 0.000 0.480 140 c N -0.664 118.186 118.600 0.416 0.000 2.698 140 c HA 0.716 5.286 4.570 0.000 0.000 0.309 140 c C -0.423 173.795 174.090 0.214 0.000 1.186 140 c CA -0.476 55.991 56.329 0.230 0.000 1.474 140 c CB 0.899 43.432 42.510 0.038 0.000 2.020 140 c HN 0.783 nan 8.230 nan 0.000 0.474 141 L N 3.841 125.191 121.223 0.212 0.000 2.283 141 L HA 0.560 4.900 4.340 0.000 0.000 0.281 141 L C -0.500 176.500 176.870 0.218 0.000 1.033 141 L CA 0.074 55.063 54.840 0.249 0.000 0.848 141 L CB 0.736 42.979 42.059 0.308 0.000 1.226 141 L HN 0.562 nan 8.230 nan 0.000 0.429 142 V N 5.401 125.431 119.914 0.193 0.000 2.370 142 V HA 0.264 4.384 4.120 0.000 0.000 0.257 142 V C 0.326 176.604 176.094 0.306 0.000 1.064 142 V CA -0.296 62.105 62.300 0.168 0.000 0.975 142 V CB 0.328 32.226 31.823 0.125 0.000 1.067 142 V HN 0.640 nan 8.190 nan 0.000 0.485 143 K N 3.317 123.885 120.400 0.280 0.000 2.259 143 K HA 0.373 4.693 4.320 0.000 0.000 0.252 143 K C -0.910 175.850 176.600 0.267 0.000 0.936 143 K CA -0.664 55.808 56.287 0.309 0.000 0.810 143 K CB 1.097 33.837 32.500 0.399 0.000 1.143 143 K HN 0.730 nan 8.250 nan 0.000 0.427 144 D N 2.654 123.160 120.400 0.177 0.000 4.201 144 D HA -0.231 4.409 4.640 0.000 0.000 0.238 144 D C -1.309 175.095 176.300 0.173 0.000 1.070 144 D CA 1.358 55.422 54.000 0.107 0.000 1.208 144 D CB -0.864 40.003 40.800 0.112 0.000 0.825 144 D HN 0.529 nan 8.370 nan 0.000 0.404 145 Y N -0.386 119.980 120.300 0.110 0.000 2.624 145 Y HA 0.759 5.309 4.550 0.000 0.000 0.334 145 Y C -1.953 174.142 175.900 0.325 0.000 1.155 145 Y CA -1.676 56.458 58.100 0.056 0.000 1.046 145 Y CB 1.300 39.650 38.460 -0.182 0.000 1.316 145 Y HN 0.087 nan 8.280 nan 0.000 0.457 146 F N 4.370 124.513 119.950 0.322 0.000 2.622 146 F HA 0.776 5.303 4.527 0.000 0.000 0.318 146 F C -3.091 172.952 175.800 0.404 0.000 1.135 146 F CA -1.886 56.333 58.000 0.365 0.000 1.015 146 F CB 2.619 41.749 39.000 0.218 0.000 1.275 146 F HN 0.480 nan 8.300 nan 0.000 0.457 147 P HA 0.303 nan 4.420 nan 0.000 0.338 147 P C -0.945 176.328 177.300 -0.046 0.000 1.273 147 P CA -0.307 62.441 63.100 -0.587 0.000 0.778 147 P CB 1.502 32.532 31.700 -1.116 0.000 1.452 148 E N 0.110 120.133 120.200 -0.294 0.000 2.392 148 E HA 0.229 4.579 4.350 0.000 0.000 0.256 148 E C -1.812 174.691 176.600 -0.161 0.000 1.145 148 E CA -0.854 55.449 56.400 -0.161 0.000 0.929 148 E CB -0.106 29.387 29.700 -0.344 0.000 0.998 148 E HN 0.405 nan 8.360 nan 0.000 0.442 149 P HA 0.388 nan 4.420 nan 0.000 0.310 149 P C -1.063 176.171 177.300 -0.109 0.000 1.292 149 P CA -0.649 62.408 63.100 -0.071 0.000 0.861 149 P CB 1.384 33.043 31.700 -0.067 0.000 1.337 150 V N -0.122 119.732 119.914 -0.101 0.000 2.525 150 V HA 0.316 4.436 4.120 0.000 0.000 0.299 150 V C -0.297 175.738 176.094 -0.098 0.000 1.034 150 V CA -0.293 61.907 62.300 -0.168 0.000 0.863 150 V CB 1.807 33.410 31.823 -0.366 0.000 0.999 150 V HN 0.509 nan 8.190 nan 0.000 0.423 151 T N 4.804 119.300 114.554 -0.096 0.000 2.733 151 T HA 0.530 4.880 4.350 0.000 0.000 0.294 151 T C -0.262 174.386 174.700 -0.086 0.000 0.956 151 T CA -0.304 61.755 62.100 -0.069 0.000 0.987 151 T CB 1.112 69.943 68.868 -0.062 0.000 0.920 151 T HN 0.338 nan 8.240 nan 0.000 0.470 152 V N 4.062 123.933 119.914 -0.073 0.000 2.384 152 V HA 0.668 4.788 4.120 0.000 0.000 0.287 152 V C 0.237 176.265 176.094 -0.109 0.000 1.020 152 V CA -0.777 61.446 62.300 -0.127 0.000 0.850 152 V CB 1.460 33.217 31.823 -0.110 0.000 0.987 152 V HN 1.041 nan 8.190 nan 0.000 0.436 153 S N 3.152 118.738 115.700 -0.190 0.000 2.634 153 S HA 0.817 5.287 4.470 0.000 0.000 0.296 153 S C -1.611 172.842 174.600 -0.244 0.000 1.104 153 S CA -0.804 57.343 58.200 -0.088 0.000 0.920 153 S CB 1.828 65.005 63.200 -0.038 0.000 1.111 153 S HN 0.503 nan 8.310 nan 0.000 0.493 154 W N 0.850 122.153 121.300 0.005 0.000 2.656 154 W HA 0.557 5.217 4.660 0.000 0.000 0.327 154 W C -0.021 176.514 176.519 0.026 0.000 1.041 154 W CA -0.340 57.022 57.345 0.029 0.000 1.229 154 W CB 0.811 30.301 29.460 0.050 0.000 1.397 154 W HN 0.821 nan 8.180 nan 0.000 0.479 155 N N 2.034 120.859 118.700 0.209 0.000 2.727 155 N HA -0.244 4.496 4.740 0.000 0.000 0.249 155 N C 0.371 175.916 175.510 0.058 0.000 1.048 155 N CA 1.635 54.754 53.050 0.115 0.000 0.714 155 N CB -1.530 37.029 38.487 0.120 0.000 0.959 155 N HN 0.593 nan 8.380 nan 0.000 0.544 156 S N -3.145 112.569 115.700 0.023 0.000 3.257 156 S HA -0.225 4.245 4.470 0.000 0.000 0.300 156 S C 1.350 175.962 174.600 0.019 0.000 1.275 156 S CA 2.180 60.382 58.200 0.002 0.000 1.023 156 S CB -1.349 61.849 63.200 -0.004 0.000 1.180 156 S HN 1.536 nan 8.310 nan 0.000 0.660 157 G N -0.855 107.976 108.800 0.052 0.000 2.255 157 G HA2 0.031 3.991 3.960 0.000 0.000 0.196 157 G HA3 0.031 3.991 3.960 0.000 0.000 0.196 157 G C 0.824 175.759 174.900 0.059 0.000 0.998 157 G CA 0.866 45.998 45.100 0.054 0.000 0.656 157 G HN 1.452 nan 8.290 nan 0.000 0.490 158 A N -0.483 122.372 122.820 0.059 0.000 1.933 158 A HA 0.476 4.796 4.320 0.000 0.000 0.218 158 A C 1.303 178.925 177.584 0.062 0.000 1.175 158 A CA 1.728 53.793 52.037 0.047 0.000 0.628 158 A CB -0.075 18.944 19.000 0.032 0.000 0.814 158 A HN 1.222 nan 8.150 nan 0.000 0.444 159 L N 1.075 122.364 121.223 0.110 0.000 2.264 159 L HA 0.398 4.738 4.340 0.000 0.000 0.287 159 L C 0.941 177.873 176.870 0.104 0.000 1.039 159 L CA 0.753 55.662 54.840 0.114 0.000 0.829 159 L CB 1.268 43.440 42.059 0.189 0.000 1.211 159 L HN 0.322 nan 8.230 nan 0.000 0.427 160 T N -1.789 112.790 114.554 0.041 0.000 2.964 160 T HA 0.153 4.503 4.350 0.000 0.000 0.250 160 T C 0.637 175.310 174.700 -0.046 0.000 0.982 160 T CA 0.393 62.504 62.100 0.017 0.000 0.959 160 T CB -0.091 68.787 68.868 0.016 0.000 1.141 160 T HN 0.536 nan 8.240 nan 0.000 0.494 161 S N 1.097 116.767 115.700 -0.051 0.000 2.528 161 S HA 0.548 5.018 4.470 0.000 0.000 0.277 161 S C 1.486 176.006 174.600 -0.134 0.000 1.297 161 S CA 0.054 58.204 58.200 -0.083 0.000 1.052 161 S CB 0.604 63.774 63.200 -0.050 0.000 0.917 161 S HN 1.300 nan 8.310 nan 0.000 0.492 162 G N 1.315 110.000 108.800 -0.190 0.000 2.195 162 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 162 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 162 G C 0.025 174.714 174.900 -0.351 0.000 0.984 162 G CA -0.112 44.852 45.100 -0.227 0.000 0.633 162 G HN 1.072 nan 8.290 nan 0.000 0.525 163 V N 2.746 122.441 119.914 -0.366 0.000 2.555 163 V HA 0.460 4.580 4.120 0.000 0.000 0.286 163 V C 0.256 176.076 176.094 -0.458 0.000 1.044 163 V CA -0.230 61.860 62.300 -0.349 0.000 1.026 163 V CB 1.180 32.910 31.823 -0.155 0.000 0.981 163 V HN 0.351 nan 8.190 nan 0.000 0.480 164 H N 2.698 121.651 119.070 -0.195 0.000 2.727 164 H HA 0.388 4.944 4.556 0.000 0.000 0.330 164 H C -0.155 174.916 175.328 -0.429 0.000 0.986 164 H CA -0.418 55.453 56.048 -0.295 0.000 1.251 164 H CB 1.993 31.535 29.762 -0.366 0.000 1.493 164 H HN 0.721 nan 8.280 nan 0.000 0.515 165 T N 1.656 116.093 114.554 -0.195 0.000 2.788 165 T HA 0.417 4.767 4.350 0.000 0.000 0.296 165 T C 0.001 174.625 174.700 -0.126 0.000 1.009 165 T CA -0.754 61.252 62.100 -0.155 0.000 0.949 165 T CB 0.041 68.914 68.868 0.008 0.000 0.946 165 T HN 0.045 nan 8.240 nan 0.000 0.453 166 F N 4.214 124.251 119.950 0.145 0.000 2.429 166 F HA 0.400 4.927 4.527 0.000 0.000 0.348 166 F C -1.384 174.489 175.800 0.121 0.000 1.109 166 F CA -2.405 55.666 58.000 0.119 0.000 1.232 166 F CB 0.026 39.090 39.000 0.107 0.000 1.157 166 F HN 0.404 nan 8.300 nan 0.000 0.564 167 P HA 0.180 nan 4.420 nan 0.000 0.268 167 P C -0.782 176.657 177.300 0.232 0.000 1.205 167 P CA -0.317 62.912 63.100 0.215 0.000 0.771 167 P CB 0.728 32.529 31.700 0.169 0.000 0.858 168 A N 3.152 126.111 122.820 0.233 0.000 2.445 168 A HA 0.420 4.740 4.320 0.000 0.000 0.242 168 A C 0.401 178.156 177.584 0.285 0.000 1.075 168 A CA -0.230 51.978 52.037 0.285 0.000 0.777 168 A CB -0.093 19.106 19.000 0.331 0.000 1.013 168 A HN 0.476 nan 8.150 nan 0.000 0.493 169 V N 0.745 120.807 119.914 0.247 0.000 2.680 169 V HA 0.667 4.787 4.120 0.000 0.000 0.309 169 V C -0.333 175.790 176.094 0.048 0.000 1.052 169 V CA -1.090 61.303 62.300 0.155 0.000 0.908 169 V CB 1.290 33.160 31.823 0.078 0.000 1.001 169 V HN 0.860 nan 8.190 nan 0.000 0.431 170 L N 3.536 124.705 121.223 -0.090 0.000 2.360 170 L HA 0.424 4.764 4.340 0.000 0.000 0.276 170 L C 0.462 177.213 176.870 -0.197 0.000 1.121 170 L CA 0.782 55.413 54.840 -0.347 0.000 0.845 170 L CB 0.742 42.564 42.059 -0.394 0.000 1.143 170 L HN 0.885 nan 8.230 nan 0.000 0.452 171 Q N 1.466 121.143 119.800 -0.204 0.000 2.249 171 Q HA 0.198 4.538 4.340 0.000 0.000 0.226 171 Q C 1.105 177.030 176.000 -0.124 0.000 0.983 171 Q CA 0.285 56.013 55.803 -0.125 0.000 0.930 171 Q CB 1.133 29.811 28.738 -0.099 0.000 1.193 171 Q HN 0.828 nan 8.270 nan 0.000 0.508 172 S N -1.170 114.478 115.700 -0.087 0.000 2.603 172 S HA -0.092 4.378 4.470 0.000 0.000 0.229 172 S C 1.337 175.886 174.600 -0.085 0.000 0.972 172 S CA 0.884 59.038 58.200 -0.078 0.000 0.935 172 S CB -0.141 63.026 63.200 -0.055 0.000 0.769 172 S HN 0.580 nan 8.310 nan 0.000 0.536 173 S N -0.097 115.544 115.700 -0.098 0.000 2.517 173 S HA 0.514 4.984 4.470 0.000 0.000 0.214 173 S C 1.475 175.991 174.600 -0.141 0.000 0.991 173 S CA 0.217 58.359 58.200 -0.097 0.000 0.906 173 S CB -0.195 62.960 63.200 -0.075 0.000 0.789 173 S HN 1.366 nan 8.310 nan 0.000 0.513 174 G N 0.784 109.472 108.800 -0.186 0.000 2.130 174 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 174 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 174 G C -0.304 174.393 174.900 -0.338 0.000 0.999 174 G CA 0.095 45.033 45.100 -0.270 0.000 0.686 174 G HN 0.497 nan 8.290 nan 0.000 0.515 175 L N -0.891 120.172 121.223 -0.266 0.000 2.323 175 L HA 0.737 5.077 4.340 0.000 0.000 0.265 175 L C 0.120 176.806 176.870 -0.308 0.000 1.012 175 L CA -1.639 53.081 54.840 -0.200 0.000 0.820 175 L CB 1.423 43.423 42.059 -0.098 0.000 1.334 175 L HN 0.063 nan 8.230 nan 0.000 0.427 176 Y N -0.100 120.026 120.300 -0.289 0.000 2.354 176 Y HA 0.552 5.102 4.550 0.000 0.000 0.322 176 Y C 0.247 175.772 175.900 -0.624 0.000 1.253 176 Y CA -0.125 57.691 58.100 -0.474 0.000 1.272 176 Y CB 1.946 40.026 38.460 -0.634 0.000 1.255 176 Y HN 0.407 nan 8.280 nan 0.000 0.500 177 S N 1.892 117.560 115.700 -0.054 0.000 2.543 177 S HA 0.663 5.133 4.470 0.000 0.000 0.273 177 S C -1.764 173.006 174.600 0.284 0.000 1.152 177 S CA -0.793 57.501 58.200 0.157 0.000 0.910 177 S CB 1.350 64.620 63.200 0.116 0.000 1.105 177 S HN 0.554 nan 8.310 nan 0.000 0.465 178 L N -0.219 121.230 121.223 0.377 0.000 2.403 178 L HA 1.041 5.381 4.340 0.000 0.000 0.253 178 L C -0.783 176.274 176.870 0.312 0.000 1.045 178 L CA -0.426 54.615 54.840 0.336 0.000 0.845 178 L CB 1.809 44.072 42.059 0.341 0.000 1.447 178 L HN 0.457 nan 8.230 nan 0.000 0.411 179 S N 0.111 116.030 115.700 0.364 0.000 2.547 179 S HA 0.724 5.194 4.470 0.000 0.000 0.281 179 S C -1.156 173.632 174.600 0.313 0.000 1.118 179 S CA -0.601 57.816 58.200 0.362 0.000 0.947 179 S CB 1.661 65.112 63.200 0.419 0.000 1.053 179 S HN 0.853 nan 8.310 nan 0.000 0.482 180 S N 2.375 118.231 115.700 0.261 0.000 2.498 180 S HA 0.758 5.228 4.470 0.000 0.000 0.317 180 S C -0.688 174.117 174.600 0.341 0.000 1.090 180 S CA -0.576 57.772 58.200 0.248 0.000 1.089 180 S CB 0.229 63.638 63.200 0.348 0.000 0.997 180 S HN 0.720 nan 8.310 nan 0.000 0.470 181 V N 2.730 122.700 119.914 0.093 0.000 2.735 181 V HA 0.938 5.058 4.120 0.000 0.000 0.310 181 V C -0.504 175.456 176.094 -0.222 0.000 1.061 181 V CA -0.831 61.463 62.300 -0.010 0.000 0.913 181 V CB 1.319 33.180 31.823 0.064 0.000 1.005 181 V HN 0.649 nan 8.190 nan 0.000 0.428 182 V N 3.457 123.094 119.914 -0.463 0.000 2.709 182 V HA 0.785 4.905 4.120 0.000 0.000 0.308 182 V C 0.121 175.987 176.094 -0.380 0.000 1.062 182 V CA 0.344 62.335 62.300 -0.516 0.000 0.901 182 V CB 2.629 33.896 31.823 -0.926 0.000 1.003 182 V HN 1.305 nan 8.190 nan 0.000 0.425 183 T N 4.371 118.784 114.554 -0.235 0.000 2.744 183 T HA 0.749 5.099 4.350 0.000 0.000 0.291 183 T C -0.412 174.176 174.700 -0.186 0.000 0.957 183 T CA -0.369 61.626 62.100 -0.174 0.000 1.002 183 T CB 0.966 69.791 68.868 -0.073 0.000 0.919 183 T HN 1.325 nan 8.240 nan 0.000 0.468 184 V N -0.076 119.711 119.914 -0.211 0.000 3.078 184 V HA 0.738 4.858 4.120 0.000 0.000 0.311 184 V C -3.142 172.895 176.094 -0.094 0.000 1.138 184 V CA -3.453 58.754 62.300 -0.156 0.000 1.007 184 V CB 1.507 33.183 31.823 -0.246 0.000 1.045 184 V HN 0.528 nan 8.190 nan 0.000 0.432 185 P HA 0.134 nan 4.420 nan 0.000 0.264 185 P C 0.745 178.045 177.300 -0.001 0.000 1.179 185 P CA 0.566 63.663 63.100 -0.004 0.000 0.763 185 P CB 0.617 32.331 31.700 0.023 0.000 0.806 186 S N 1.156 116.854 115.700 -0.003 0.000 2.406 186 S HA -0.113 4.357 4.470 0.000 0.000 0.228 186 S C 1.804 176.418 174.600 0.024 0.000 1.020 186 S CA 1.517 59.718 58.200 0.002 0.000 0.965 186 S CB -0.580 62.619 63.200 -0.002 0.000 0.798 186 S HN 0.653 nan 8.310 nan 0.000 0.488 187 S N 1.872 117.587 115.700 0.026 0.000 2.453 187 S HA -0.036 4.434 4.470 0.000 0.000 0.231 187 S C 1.733 176.362 174.600 0.048 0.000 1.005 187 S CA 0.924 59.143 58.200 0.031 0.000 0.949 187 S CB -0.447 62.767 63.200 0.023 0.000 0.774 187 S HN 0.545 nan 8.310 nan 0.000 0.510 188 S N 1.129 116.870 115.700 0.069 0.000 2.562 188 S HA 0.264 4.734 4.470 0.000 0.000 0.221 188 S C 1.549 176.246 174.600 0.162 0.000 0.975 188 S CA -0.106 58.156 58.200 0.102 0.000 0.918 188 S CB -0.691 62.587 63.200 0.130 0.000 0.772 188 S HN 0.440 nan 8.310 nan 0.000 0.531 189 L N 1.208 122.523 121.223 0.152 0.000 2.079 189 L HA -0.028 4.312 4.340 0.000 0.000 0.210 189 L C 2.674 179.630 176.870 0.142 0.000 1.081 189 L CA 1.491 56.443 54.840 0.188 0.000 0.752 189 L CB -0.644 41.475 42.059 0.100 0.000 0.896 189 L HN 0.577 nan 8.230 nan 0.000 0.433 190 G N -1.943 106.908 108.800 0.085 0.000 2.545 190 G HA2 -0.132 3.828 3.960 0.000 0.000 0.212 190 G HA3 -0.132 3.828 3.960 0.000 0.000 0.212 190 G C 1.369 176.290 174.900 0.035 0.000 1.144 190 G CA 0.760 45.894 45.100 0.056 0.000 0.813 190 G HN 0.410 nan 8.290 nan 0.000 0.531 191 T N -2.339 112.234 114.554 0.031 0.000 3.188 191 T HA 0.405 4.755 4.350 0.000 0.000 0.250 191 T C 0.349 175.031 174.700 -0.030 0.000 1.077 191 T CA -0.041 62.062 62.100 0.005 0.000 0.967 191 T CB 0.418 69.291 68.868 0.008 0.000 1.006 191 T HN 0.189 nan 8.240 nan 0.000 0.552 192 Q N 1.811 121.580 119.800 -0.051 0.000 2.352 192 Q HA 0.427 4.767 4.340 0.000 0.000 0.270 192 Q C -1.256 174.575 176.000 -0.281 0.000 1.006 192 Q CA -0.450 55.230 55.803 -0.205 0.000 0.880 192 Q CB 1.971 30.517 28.738 -0.320 0.000 1.392 192 Q HN 0.354 nan 8.270 nan 0.000 0.401 193 T N 0.639 115.019 114.554 -0.291 0.000 2.767 193 T HA 0.660 5.011 4.350 0.000 0.000 0.284 193 T C -0.716 173.822 174.700 -0.271 0.000 0.973 193 T CA -0.327 61.672 62.100 -0.167 0.000 0.996 193 T CB 0.314 69.148 68.868 -0.056 0.000 0.927 193 T HN 0.392 nan 8.240 nan 0.000 0.456 194 Y N 2.624 122.992 120.300 0.114 0.000 2.331 194 Y HA 0.643 5.193 4.550 0.000 0.000 0.338 194 Y C -0.203 175.847 175.900 0.249 0.000 0.992 194 Y CA -1.428 56.795 58.100 0.205 0.000 1.121 194 Y CB 1.115 39.697 38.460 0.204 0.000 1.184 194 Y HN 0.555 nan 8.280 nan 0.000 0.469 195 I N 3.346 124.131 120.570 0.359 0.000 2.533 195 I HA 0.375 4.545 4.170 0.000 0.000 0.290 195 I C -0.666 175.396 176.117 -0.093 0.000 1.056 195 I CA -0.975 60.406 61.300 0.134 0.000 1.057 195 I CB 1.424 39.446 38.000 0.037 0.000 1.240 195 I HN 0.662 nan 8.210 nan 0.000 0.423 196 c N 2.615 120.915 118.600 -0.499 0.000 2.350 196 c HA 0.731 5.301 4.570 0.000 0.000 0.348 196 c C -0.168 173.611 174.090 -0.519 0.000 1.260 196 c CA -0.752 54.952 56.329 -1.041 0.000 1.966 196 c CB -0.138 41.445 42.510 -1.545 0.000 2.380 196 c HN 0.837 nan 8.230 nan 0.000 0.535 197 N N 1.968 120.401 118.700 -0.444 0.000 2.621 197 N HA 0.460 5.200 4.740 0.000 0.000 0.237 197 N C -0.854 174.515 175.510 -0.235 0.000 0.997 197 N CA -0.419 52.477 53.050 -0.256 0.000 0.918 197 N CB 1.437 39.822 38.487 -0.170 0.000 1.122 197 N HN 0.633 nan 8.380 nan 0.000 0.510 198 V N 2.101 121.888 119.914 -0.212 0.000 2.432 198 V HA 0.194 4.314 4.120 0.000 0.000 0.271 198 V C 0.196 176.211 176.094 -0.131 0.000 1.046 198 V CA -0.494 61.699 62.300 -0.177 0.000 0.945 198 V CB 0.450 32.167 31.823 -0.176 0.000 0.992 198 V HN 0.692 nan 8.190 nan 0.000 0.471 199 N N 2.383 121.015 118.700 -0.115 0.000 2.342 199 N HA 0.395 5.135 4.740 0.000 0.000 0.293 199 N C -0.996 174.479 175.510 -0.058 0.000 1.026 199 N CA -0.609 52.392 53.050 -0.080 0.000 0.857 199 N CB 0.882 39.320 38.487 -0.081 0.000 1.256 199 N HN 0.808 nan 8.380 nan 0.000 0.484 200 H N 3.677 122.658 119.070 -0.149 0.000 2.917 200 H HA 0.171 4.727 4.556 0.000 0.000 0.279 200 H C -0.043 175.226 175.328 -0.097 0.000 1.211 200 H CA -0.457 55.496 56.048 -0.157 0.000 1.534 200 H CB 0.732 30.384 29.762 -0.184 0.000 1.581 200 H HN 0.575 nan 8.280 nan 0.000 0.510 201 K N 2.834 123.065 120.400 -0.282 0.000 2.147 201 K HA -0.028 4.293 4.320 0.000 0.000 0.205 201 K C -1.145 175.323 176.600 -0.219 0.000 1.049 201 K CA 0.543 56.709 56.287 -0.202 0.000 0.936 201 K CB -0.749 31.650 32.500 -0.169 0.000 0.722 201 K HN 0.496 nan 8.250 nan 0.000 0.446 202 P HA -0.120 nan 4.420 nan 0.000 0.216 202 P C 1.151 178.437 177.300 -0.022 0.000 1.150 202 P CA 1.593 64.553 63.100 -0.233 0.000 0.837 202 P CB 0.044 31.539 31.700 -0.342 0.000 0.786 203 S N -3.339 112.434 115.700 0.122 0.000 2.539 203 S HA 0.130 4.600 4.470 0.000 0.000 0.221 203 S C 0.484 175.141 174.600 0.096 0.000 0.987 203 S CA -0.370 57.935 58.200 0.175 0.000 0.929 203 S CB -0.911 62.454 63.200 0.274 0.000 0.832 203 S HN 0.001 nan 8.310 nan 0.000 0.492 204 N N 1.402 120.130 118.700 0.047 0.000 2.758 204 N HA -0.110 4.630 4.740 0.000 0.000 0.248 204 N C -1.070 174.453 175.510 0.023 0.000 1.076 204 N CA 1.331 54.389 53.050 0.014 0.000 0.696 204 N CB -1.918 36.572 38.487 0.006 0.000 0.979 204 N HN 0.562 nan 8.380 nan 0.000 0.550 205 T N 0.632 115.214 114.554 0.047 0.000 2.841 205 T HA 0.500 4.850 4.350 0.000 0.000 0.283 205 T C 0.177 174.875 174.700 -0.004 0.000 1.000 205 T CA -0.596 61.516 62.100 0.021 0.000 0.977 205 T CB 2.986 71.869 68.868 0.025 0.000 0.979 205 T HN 0.103 nan 8.240 nan 0.000 0.446 206 K N 2.714 123.095 120.400 -0.031 0.000 2.601 206 K HA 0.576 4.896 4.320 0.000 0.000 0.249 206 K C -1.679 174.881 176.600 -0.067 0.000 0.966 206 K CA -0.535 55.720 56.287 -0.053 0.000 0.827 206 K CB 1.510 33.980 32.500 -0.051 0.000 1.178 206 K HN 0.430 nan 8.250 nan 0.000 0.437 207 V N 2.843 122.702 119.914 -0.091 0.000 2.555 207 V HA 0.400 4.520 4.120 0.000 0.000 0.302 207 V C -0.658 175.366 176.094 -0.117 0.000 1.038 207 V CA -0.889 61.351 62.300 -0.101 0.000 0.887 207 V CB 1.871 33.621 31.823 -0.121 0.000 0.991 207 V HN 0.694 nan 8.190 nan 0.000 0.434 208 D N 3.405 123.744 120.400 -0.101 0.000 2.453 208 D HA 0.380 5.020 4.640 0.000 0.000 0.238 208 D C -0.525 175.720 176.300 -0.091 0.000 1.088 208 D CA -0.535 53.401 54.000 -0.106 0.000 0.854 208 D CB 2.357 43.111 40.800 -0.078 0.000 1.076 208 D HN 0.415 nan 8.370 nan 0.000 0.533 209 K N 1.890 122.223 120.400 -0.112 0.000 2.307 209 K HA 0.209 4.529 4.320 0.000 0.000 0.263 209 K C -0.588 175.995 176.600 -0.029 0.000 0.973 209 K CA -0.752 55.494 56.287 -0.068 0.000 0.846 209 K CB 1.234 33.688 32.500 -0.075 0.000 1.100 209 K HN 0.062 nan 8.250 nan 0.000 0.438 210 K N 4.662 125.073 120.400 0.019 0.000 2.285 210 K HA 0.231 4.551 4.320 0.000 0.000 0.286 210 K C -0.618 176.052 176.600 0.117 0.000 1.072 210 K CA -0.739 55.592 56.287 0.074 0.000 0.913 210 K CB 0.531 33.066 32.500 0.059 0.000 1.067 210 K HN 0.515 nan 8.250 nan 0.000 0.479 211 V N 2.231 122.262 119.914 0.194 0.000 2.432 211 V HA 0.467 4.587 4.120 0.000 0.000 0.275 211 V C -0.561 175.648 176.094 0.192 0.000 1.043 211 V CA -0.479 61.942 62.300 0.202 0.000 0.925 211 V CB 0.739 32.728 31.823 0.276 0.000 0.985 211 V HN 0.936 nan 8.190 nan 0.000 0.466 212 E N 3.844 124.127 120.200 0.138 0.000 2.390 212 E HA 0.645 4.995 4.350 0.000 0.000 0.277 212 E C -3.175 173.479 176.600 0.089 0.000 0.939 212 E CA -2.386 54.086 56.400 0.120 0.000 0.769 212 E CB 1.631 31.392 29.700 0.103 0.000 1.251 212 E HN 0.441 nan 8.360 nan 0.000 0.450 213 P HA -0.034 nan 4.420 nan 0.000 0.267 213 P C -0.586 176.744 177.300 0.051 0.000 1.195 213 P CA -0.095 63.038 63.100 0.056 0.000 0.773 213 P CB 0.409 32.138 31.700 0.048 0.000 0.837 214 K N 0.607 121.033 120.400 0.044 0.000 2.188 214 K HA 0.095 4.415 4.320 0.000 0.000 0.246 214 K C 1.572 178.192 176.600 0.035 0.000 1.026 214 K CA 0.535 56.846 56.287 0.040 0.000 0.871 214 K CB -0.137 32.383 32.500 0.033 0.000 1.042 214 K HN 0.299 nan 8.250 nan 0.000 0.509 215 S N 0.015 115.734 115.700 0.032 0.000 2.355 215 S HA -0.100 4.370 4.470 0.000 0.000 0.222 215 S C 0.376 174.990 174.600 0.023 0.000 1.031 215 S CA 0.696 58.912 58.200 0.027 0.000 0.993 215 S CB -0.580 62.635 63.200 0.025 0.000 0.859 215 S HN 0.726 nan 8.310 nan 0.000 0.453 216 C N 0.000 119.313 119.300 0.021 0.000 2.653 216 C HA 0.000 4.460 4.460 0.000 0.000 0.325 216 C CA 0.000 59.029 59.018 0.018 0.000 1.963 216 C CB 0.000 27.751 27.740 0.018 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568