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 2qr0_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNFS SSSIHWVRQA PGKGLEWVAY DATA SEQUENCE IPSYSYTSYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARYYGTGM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 0.000 176.566 176.600 -0.056 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 2 V N 4.424 124.233 119.914 -0.176 0.000 2.546 2 V HA 0.438 4.558 4.120 0.000 0.000 0.284 2 V C 0.258 176.180 176.094 -0.286 0.000 1.050 2 V CA 0.006 62.105 62.300 -0.335 0.000 0.981 2 V CB 1.262 32.470 31.823 -1.025 0.000 0.990 2 V HN 0.617 nan 8.190 nan 0.000 0.474 3 Q N 3.926 123.663 119.800 -0.106 0.000 2.426 3 Q HA 0.714 5.054 4.340 0.000 0.000 0.278 3 Q C -2.193 173.832 176.000 0.042 0.000 1.007 3 Q CA -1.026 54.760 55.803 -0.029 0.000 0.850 3 Q CB 1.984 30.723 28.738 0.001 0.000 1.427 3 Q HN 0.404 nan 8.270 nan 0.000 0.391 4 L N 1.564 122.822 121.223 0.060 0.000 2.329 4 L HA 0.719 5.059 4.340 0.000 0.000 0.279 4 L C -0.997 175.891 176.870 0.030 0.000 1.014 4 L CA -0.685 54.179 54.840 0.040 0.000 0.814 4 L CB 2.266 44.349 42.059 0.040 0.000 1.257 4 L HN 0.664 nan 8.230 nan 0.000 0.424 5 V N 2.348 122.258 119.914 -0.007 0.000 2.577 5 V HA 0.510 4.630 4.120 0.000 0.000 0.303 5 V C -0.430 175.672 176.094 0.013 0.000 1.042 5 V CA -0.829 61.479 62.300 0.012 0.000 0.872 5 V CB 1.825 33.645 31.823 -0.004 0.000 0.998 5 V HN 0.703 nan 8.190 nan 0.000 0.423 6 E N 2.175 122.413 120.200 0.063 0.000 2.222 6 E HA 0.868 5.218 4.350 0.000 0.000 0.267 6 E C -0.456 176.196 176.600 0.088 0.000 0.963 6 E CA -0.459 56.007 56.400 0.110 0.000 0.837 6 E CB 2.134 31.949 29.700 0.191 0.000 1.183 6 E HN 0.891 nan 8.360 nan 0.000 0.403 7 S N -0.836 114.922 115.700 0.097 0.000 2.587 7 S HA 0.670 5.140 4.470 0.000 0.000 0.269 7 S C 0.447 175.069 174.600 0.038 0.000 1.154 7 S CA -0.438 57.793 58.200 0.052 0.000 0.824 7 S CB 1.411 64.632 63.200 0.035 0.000 1.118 7 S HN 0.971 nan 8.310 nan 0.000 0.462 8 G N -0.370 108.432 108.800 0.002 0.000 2.176 8 G HA2 0.048 4.008 3.960 0.000 0.000 0.232 8 G HA3 0.048 4.008 3.960 0.000 0.000 0.232 8 G C 0.651 175.512 174.900 -0.064 0.000 0.986 8 G CA 0.133 45.217 45.100 -0.028 0.000 0.643 8 G HN 1.604 nan 8.290 nan 0.000 0.522 9 G N -0.435 108.331 108.800 -0.057 0.000 2.606 9 G HA2 0.758 4.718 3.960 0.000 0.000 0.252 9 G HA3 0.758 4.718 3.960 0.000 0.000 0.252 9 G C 0.643 175.499 174.900 -0.072 0.000 1.206 9 G CA 0.988 46.040 45.100 -0.080 0.000 0.861 9 G HN 1.678 nan 8.290 nan 0.000 0.561 10 G N -0.886 107.869 108.800 -0.074 0.000 2.404 10 G HA2 0.305 4.265 3.960 0.000 0.000 0.253 10 G HA3 0.305 4.265 3.960 0.000 0.000 0.253 10 G C -1.369 173.505 174.900 -0.043 0.000 1.253 10 G CA -0.809 44.252 45.100 -0.065 0.000 0.917 10 G HN 0.838 nan 8.290 nan 0.000 0.480 11 L N 1.152 122.366 121.223 -0.015 0.000 2.292 11 L HA 0.707 5.047 4.340 0.000 0.000 0.284 11 L C -0.191 176.698 176.870 0.031 0.000 1.065 11 L CA -0.859 54.002 54.840 0.035 0.000 0.806 11 L CB 1.174 43.292 42.059 0.098 0.000 1.175 11 L HN 0.739 nan 8.230 nan 0.000 0.431 12 V N 1.655 121.593 119.914 0.040 0.000 2.808 12 V HA 0.405 4.525 4.120 0.000 0.000 0.308 12 V C -0.628 175.491 176.094 0.042 0.000 1.099 12 V CA -1.104 61.209 62.300 0.022 0.000 0.920 12 V CB 1.641 33.453 31.823 -0.018 0.000 1.014 12 V HN 0.698 nan 8.190 nan 0.000 0.425 13 Q N 2.529 122.349 119.800 0.033 0.000 2.364 13 Q HA 0.306 4.646 4.340 0.000 0.000 0.267 13 Q C -2.408 173.608 176.000 0.026 0.000 0.999 13 Q CA -1.353 54.470 55.803 0.034 0.000 0.886 13 Q CB 0.842 29.594 28.738 0.022 0.000 1.243 13 Q HN 0.533 nan 8.270 nan 0.000 0.415 14 P HA -0.100 nan 4.420 nan 0.000 0.264 14 P C 0.649 177.960 177.300 0.019 0.000 1.179 14 P CA 1.079 64.197 63.100 0.030 0.000 0.763 14 P CB 0.282 32.001 31.700 0.032 0.000 0.806 15 G N 1.165 109.976 108.800 0.019 0.000 2.184 15 G HA2 -0.180 3.780 3.960 0.000 0.000 0.264 15 G HA3 -0.180 3.780 3.960 0.000 0.000 0.264 15 G C 0.636 175.535 174.900 -0.002 0.000 0.975 15 G CA 0.003 45.109 45.100 0.010 0.000 0.642 15 G HN 0.909 nan 8.290 nan 0.000 0.536 16 G N -0.614 108.182 108.800 -0.006 0.000 2.547 16 G HA2 0.603 4.563 3.960 0.000 0.000 0.291 16 G HA3 0.603 4.563 3.960 0.000 0.000 0.291 16 G C 0.049 174.919 174.900 -0.049 0.000 1.211 16 G CA 0.672 45.758 45.100 -0.024 0.000 0.950 16 G HN 0.663 nan 8.290 nan 0.000 0.504 17 S N -0.979 114.678 115.700 -0.070 0.000 2.681 17 S HA 0.788 5.258 4.470 0.000 0.000 0.299 17 S C -0.910 173.607 174.600 -0.138 0.000 1.113 17 S CA -0.564 57.568 58.200 -0.113 0.000 1.013 17 S CB 1.219 64.357 63.200 -0.104 0.000 1.076 17 S HN 0.463 nan 8.310 nan 0.000 0.534 18 L N 2.228 123.330 121.223 -0.202 0.000 2.666 18 L HA 0.419 4.759 4.340 0.000 0.000 0.259 18 L C -1.421 175.278 176.870 -0.285 0.000 0.919 18 L CA -0.229 54.480 54.840 -0.219 0.000 0.927 18 L CB 1.934 43.851 42.059 -0.236 0.000 1.423 18 L HN 0.772 nan 8.230 nan 0.000 0.426 19 R N 5.163 125.531 120.500 -0.220 0.000 2.480 19 R HA 0.740 5.080 4.340 0.000 0.000 0.306 19 R C -1.741 174.461 176.300 -0.162 0.000 0.958 19 R CA -0.630 55.349 56.100 -0.203 0.000 0.861 19 R CB 1.499 31.720 30.300 -0.132 0.000 1.171 19 R HN 0.652 nan 8.270 nan 0.000 0.445 20 L N 2.853 123.948 121.223 -0.213 0.000 2.325 20 L HA 0.489 4.829 4.340 0.000 0.000 0.278 20 L C -0.441 176.481 176.870 0.087 0.000 1.023 20 L CA -0.853 53.904 54.840 -0.138 0.000 0.811 20 L CB 2.209 44.024 42.059 -0.407 0.000 1.249 20 L HN 0.660 nan 8.230 nan 0.000 0.431 21 S N 1.211 117.022 115.700 0.185 0.000 2.519 21 S HA 0.338 4.808 4.470 0.000 0.000 0.309 21 S C -0.842 173.834 174.600 0.126 0.000 1.100 21 S CA -0.583 57.703 58.200 0.144 0.000 1.059 21 S CB 1.671 64.950 63.200 0.133 0.000 1.008 21 S HN 0.677 nan 8.310 nan 0.000 0.478 22 c N 4.155 122.763 118.600 0.015 0.000 2.264 22 c HA 0.788 5.358 4.570 0.000 0.000 0.322 22 c C 0.355 174.272 174.090 -0.287 0.000 1.210 22 c CA -0.452 55.815 56.329 -0.105 0.000 1.539 22 c CB -1.430 40.937 42.510 -0.239 0.000 2.167 22 c HN 0.949 nan 8.230 nan 0.000 0.463 23 A N 5.425 128.114 122.820 -0.217 0.000 2.280 23 A HA 0.731 5.051 4.320 0.000 0.000 0.320 23 A C 0.406 177.844 177.584 -0.243 0.000 1.366 23 A CA -0.028 51.854 52.037 -0.258 0.000 0.938 23 A CB 0.298 19.204 19.000 -0.156 0.000 1.157 23 A HN 1.515 nan 8.150 nan 0.000 0.536 24 A N 2.374 124.966 122.820 -0.380 0.000 2.340 24 A HA 0.723 5.043 4.320 0.000 0.000 0.268 24 A C 0.348 177.760 177.584 -0.287 0.000 1.100 24 A CA -0.180 51.656 52.037 -0.335 0.000 0.803 24 A CB 0.371 18.975 19.000 -0.659 0.000 1.043 24 A HN 0.970 nan 8.150 nan 0.000 0.488 25 S N -0.479 115.125 115.700 -0.161 0.000 2.603 25 S HA 0.615 5.085 4.470 0.000 0.000 0.274 25 S C 0.356 174.960 174.600 0.006 0.000 1.168 25 S CA 0.125 58.261 58.200 -0.107 0.000 0.963 25 S CB 1.555 64.721 63.200 -0.058 0.000 1.078 25 S HN 2.362 nan 8.310 nan 0.000 0.477 26 G N 1.729 110.522 108.800 -0.011 0.000 2.144 26 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 26 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 26 G C -0.318 174.716 174.900 0.224 0.000 0.988 26 G CA 0.368 45.517 45.100 0.080 0.000 0.659 26 G HN 1.420 nan 8.290 nan 0.000 0.522 27 F N -1.848 118.086 119.950 -0.027 0.000 2.703 27 F HA 0.703 5.230 4.527 -0.000 0.000 0.308 27 F C -0.841 174.988 175.800 0.047 0.000 1.126 27 F CA -2.394 55.611 58.000 0.008 0.000 0.959 27 F CB 0.308 39.314 39.000 0.010 0.000 1.297 27 F HN -0.130 nan 8.300 nan 0.000 0.441 28 N N 2.348 121.103 118.700 0.092 0.000 2.400 28 N HA 0.107 4.847 4.740 0.000 0.000 0.267 28 N C 0.438 175.963 175.510 0.025 0.000 1.208 28 N CA -0.096 52.957 53.050 0.005 0.000 0.951 28 N CB -0.047 38.463 38.487 0.038 0.000 1.227 28 N HN 0.686 nan 8.380 nan 0.000 0.488 29 F N 2.625 122.385 119.950 -0.316 0.000 2.333 29 F HA -0.179 4.348 4.527 0.000 0.000 0.300 29 F C 2.135 177.902 175.800 -0.055 0.000 1.083 29 F CA 1.091 58.950 58.000 -0.235 0.000 1.395 29 F CB -0.193 38.593 39.000 -0.356 0.000 1.056 29 F HN 0.475 nan 8.300 nan 0.000 0.529 30 S N -0.344 115.227 115.700 -0.216 0.000 2.355 30 S HA -0.157 4.313 4.470 0.000 0.000 0.222 30 S C 1.806 176.298 174.600 -0.179 0.000 1.031 30 S CA 0.961 59.008 58.200 -0.254 0.000 0.993 30 S CB -1.292 61.828 63.200 -0.133 0.000 0.859 30 S HN 0.426 nan 8.310 nan 0.000 0.453 31 S N 1.312 116.974 115.700 -0.063 0.000 2.677 31 S HA 0.504 4.974 4.470 0.000 0.000 0.246 31 S C 0.388 175.024 174.600 0.061 0.000 1.005 31 S CA -0.115 58.081 58.200 -0.006 0.000 1.062 31 S CB -0.724 62.491 63.200 0.025 0.000 0.778 31 S HN 0.850 nan 8.310 nan 0.000 0.461 32 S N 0.167 115.896 115.700 0.047 0.000 2.800 32 S HA 0.839 5.309 4.470 0.000 0.000 0.293 32 S C -0.840 173.791 174.600 0.051 0.000 1.209 32 S CA -0.163 58.116 58.200 0.132 0.000 0.884 32 S CB 1.132 64.522 63.200 0.316 0.000 1.244 32 S HN 0.987 nan 8.310 nan 0.000 0.540 33 S N -0.141 115.638 115.700 0.131 0.000 2.579 33 S HA 0.803 5.274 4.470 0.000 0.000 0.272 33 S C -1.660 173.049 174.600 0.182 0.000 1.141 33 S CA -0.822 57.422 58.200 0.073 0.000 0.843 33 S CB 1.375 64.575 63.200 -0.001 0.000 1.122 33 S HN 0.810 nan 8.310 nan 0.000 0.468 34 I N 2.120 122.785 120.570 0.158 0.000 2.582 34 I HA 0.487 4.657 4.170 0.000 0.000 0.292 34 I C -0.776 175.471 176.117 0.216 0.000 1.066 34 I CA -0.353 61.029 61.300 0.136 0.000 1.053 34 I CB 1.936 40.018 38.000 0.136 0.000 1.241 34 I HN 0.797 nan 8.210 nan 0.000 0.421 35 H N 3.418 122.589 119.070 0.168 0.000 2.533 35 H HA 0.382 4.938 4.556 0.000 0.000 0.343 35 H C -1.231 174.081 175.328 -0.026 0.000 1.160 35 H CA -0.400 55.799 56.048 0.251 0.000 1.218 35 H CB 1.516 31.406 29.762 0.213 0.000 1.566 35 H HN 0.449 nan 8.280 nan 0.000 0.522 36 W N 1.666 123.154 121.300 0.314 0.000 2.529 36 W HA 0.522 5.182 4.660 0.000 0.000 0.321 36 W C -0.663 175.931 176.519 0.124 0.000 1.047 36 W CA -0.428 57.030 57.345 0.188 0.000 1.216 36 W CB 1.423 30.982 29.460 0.166 0.000 1.357 36 W HN 0.122 nan 8.180 nan 0.000 0.489 37 V N 4.469 124.633 119.914 0.417 0.000 2.789 37 V HA 0.594 4.714 4.120 0.000 0.000 0.311 37 V C -0.304 175.953 176.094 0.272 0.000 1.073 37 V CA -1.270 61.233 62.300 0.339 0.000 0.921 37 V CB 2.015 34.090 31.823 0.420 0.000 1.009 37 V HN 0.589 nan 8.190 nan 0.000 0.426 38 R N 3.342 123.870 120.500 0.048 0.000 2.854 38 R HA 0.808 5.148 4.340 0.000 0.000 0.271 38 R C -1.079 175.183 176.300 -0.063 0.000 0.996 38 R CA -0.905 55.033 56.100 -0.270 0.000 0.961 38 R CB 2.371 32.144 30.300 -0.878 0.000 1.182 38 R HN 0.628 nan 8.270 nan 0.000 0.479 39 Q N 1.877 121.621 119.800 -0.093 0.000 2.350 39 Q HA 0.405 4.745 4.340 0.000 0.000 0.255 39 Q C -1.402 174.594 176.000 -0.006 0.000 0.951 39 Q CA -0.528 55.295 55.803 0.034 0.000 0.751 39 Q CB 2.135 30.986 28.738 0.188 0.000 1.296 39 Q HN 0.862 nan 8.270 nan 0.000 0.453 40 A N 4.678 127.502 122.820 0.007 0.000 2.386 40 A HA 0.495 4.815 4.320 0.000 0.000 0.248 40 A C -2.286 175.323 177.584 0.041 0.000 1.082 40 A CA -1.055 50.996 52.037 0.024 0.000 0.789 40 A CB -0.134 18.886 19.000 0.034 0.000 1.025 40 A HN 0.551 nan 8.150 nan 0.000 0.490 41 P HA 0.185 nan 4.420 nan 0.000 0.260 41 P C 1.144 178.477 177.300 0.055 0.000 1.185 41 P CA 2.006 65.139 63.100 0.055 0.000 0.763 41 P CB 0.381 32.122 31.700 0.067 0.000 0.776 42 G N 2.300 111.131 108.800 0.052 0.000 2.498 42 G HA2 -0.312 3.648 3.960 0.000 0.000 0.229 42 G HA3 -0.312 3.648 3.960 0.000 0.000 0.229 42 G C 0.494 175.419 174.900 0.042 0.000 1.156 42 G CA 0.597 45.726 45.100 0.047 0.000 0.680 42 G HN 0.727 nan 8.290 nan 0.000 0.512 43 K N 2.054 122.480 120.400 0.044 0.000 2.187 43 K HA 0.564 4.884 4.320 0.000 0.000 0.247 43 K C 1.332 177.959 176.600 0.045 0.000 1.019 43 K CA 0.791 57.103 56.287 0.042 0.000 0.893 43 K CB 0.065 32.590 32.500 0.042 0.000 1.025 43 K HN 0.695 nan 8.250 nan 0.000 0.500 44 G N 0.881 109.707 108.800 0.045 0.000 2.509 44 G HA2 0.363 4.323 3.960 0.000 0.000 0.269 44 G HA3 0.363 4.323 3.960 0.000 0.000 0.269 44 G C -0.732 174.212 174.900 0.074 0.000 1.416 44 G CA -0.841 44.289 45.100 0.050 0.000 1.052 44 G HN 0.518 nan 8.290 nan 0.000 0.542 45 L N -0.018 121.259 121.223 0.089 0.000 2.350 45 L HA 0.465 4.805 4.340 0.000 0.000 0.275 45 L C 0.289 177.245 176.870 0.143 0.000 1.099 45 L CA -0.132 54.794 54.840 0.143 0.000 0.808 45 L CB 1.331 43.493 42.059 0.172 0.000 1.149 45 L HN 0.521 nan 8.230 nan 0.000 0.442 46 E N 1.935 122.231 120.200 0.160 0.000 2.275 46 E HA 0.132 4.482 4.350 0.000 0.000 0.270 46 E C -1.750 174.975 176.600 0.209 0.000 0.882 46 E CA -0.818 55.675 56.400 0.155 0.000 0.758 46 E CB 1.564 31.317 29.700 0.088 0.000 1.195 46 E HN 0.476 nan 8.360 nan 0.000 0.419 47 W N 5.304 126.633 121.300 0.049 0.000 2.216 47 W HA 0.189 4.849 4.660 0.000 0.000 0.326 47 W C -0.245 176.319 176.519 0.075 0.000 1.319 47 W CA 0.015 57.384 57.345 0.039 0.000 1.213 47 W CB 0.932 30.376 29.460 -0.028 0.000 1.171 47 W HN 0.383 nan 8.180 nan 0.000 0.557 48 V N 4.513 124.088 119.914 -0.565 0.000 2.635 48 V HA 0.532 4.652 4.120 0.000 0.000 0.233 48 V C 0.719 176.139 176.094 -1.123 0.000 1.097 48 V CA 1.005 62.987 62.300 -0.531 0.000 1.134 48 V CB -0.592 31.201 31.823 -0.050 0.000 0.841 48 V HN 0.707 nan 8.190 nan 0.000 0.496 49 A N -1.430 120.758 122.820 -1.053 0.000 2.586 49 A HA 0.747 5.067 4.320 0.000 0.000 0.290 49 A C -2.259 175.416 177.584 0.151 0.000 1.086 49 A CA -0.318 51.273 52.037 -0.743 0.000 0.665 49 A CB 1.507 20.297 19.000 -0.351 0.000 1.279 49 A HN 0.303 nan 8.150 nan 0.000 0.423 50 Y N 0.025 120.471 120.300 0.243 0.000 2.534 50 Y HA 0.799 5.349 4.550 -0.000 0.000 0.345 50 Y C -0.928 175.084 175.900 0.186 0.000 1.031 50 Y CA -0.910 57.489 58.100 0.499 0.000 1.022 50 Y CB 1.458 40.412 38.460 0.824 0.000 1.292 50 Y HN 1.016 nan 8.280 nan 0.000 0.459 51 I N 4.993 125.268 120.570 -0.491 0.000 3.550 51 I HA 0.645 4.815 4.170 0.000 0.000 0.307 51 I C -2.668 173.031 176.117 -0.697 0.000 1.178 51 I CA -2.441 58.538 61.300 -0.535 0.000 1.001 51 I CB 3.016 40.945 38.000 -0.118 0.000 1.360 51 I HN 0.510 nan 8.210 nan 0.000 0.477 52 P HA 0.126 nan 4.420 nan 0.000 0.508 52 P C 0.891 178.100 177.300 -0.151 0.000 1.021 52 P CA 0.330 63.316 63.100 -0.190 0.000 2.265 52 P CB 0.499 31.971 31.700 -0.381 0.000 1.196 53 S N -0.552 115.040 115.700 -0.179 0.000 2.374 53 S HA -0.183 4.287 4.470 0.000 0.000 0.227 53 S C 0.994 175.368 174.600 -0.376 0.000 1.037 53 S CA 1.613 59.640 58.200 -0.288 0.000 1.024 53 S CB -0.777 62.220 63.200 -0.337 0.000 0.861 53 S HN 0.103 nan 8.310 nan 0.000 0.456 54 Y N 1.799 122.074 120.300 -0.041 0.000 2.658 54 Y HA 0.311 4.861 4.550 -0.000 0.000 0.276 54 Y C 1.317 177.237 175.900 0.032 0.000 1.167 54 Y CA 0.093 58.191 58.100 -0.004 0.000 1.230 54 Y CB -0.149 38.309 38.460 -0.003 0.000 1.144 54 Y HN 0.374 nan 8.280 nan 0.000 0.529 55 S N -0.909 114.851 115.700 0.101 0.000 3.427 55 S HA -0.353 4.118 4.470 0.000 0.000 0.373 55 S C -0.361 174.316 174.600 0.128 0.000 0.973 55 S CA 0.560 58.805 58.200 0.076 0.000 1.218 55 S CB -2.586 60.647 63.200 0.055 0.000 0.912 55 S HN 0.546 nan 8.310 nan 0.000 0.483 56 Y N 0.904 121.212 120.300 0.013 0.000 2.323 56 Y HA 0.631 5.181 4.550 0.000 0.000 0.331 56 Y C 0.266 176.125 175.900 -0.070 0.000 1.092 56 Y CA -0.015 58.086 58.100 0.001 0.000 1.150 56 Y CB 2.018 40.482 38.460 0.006 0.000 1.200 56 Y HN 0.439 nan 8.280 nan 0.000 0.472 57 T N 4.319 118.427 114.554 -0.743 0.000 2.956 57 T HA 0.624 4.974 4.350 0.000 0.000 0.312 57 T C -1.695 172.588 174.700 -0.694 0.000 1.151 57 T CA -0.489 61.247 62.100 -0.607 0.000 1.024 57 T CB 0.588 69.291 68.868 -0.275 0.000 1.140 57 T HN 0.851 nan 8.240 nan 0.000 0.473 58 S N 3.085 118.518 115.700 -0.446 0.000 2.541 58 S HA 0.822 5.292 4.470 0.000 0.000 0.271 58 S C -1.867 172.686 174.600 -0.078 0.000 1.133 58 S CA -0.727 57.429 58.200 -0.073 0.000 0.876 58 S CB 1.183 64.531 63.200 0.246 0.000 1.105 58 S HN 0.626 nan 8.310 nan 0.000 0.470 59 Y N 0.535 120.953 120.300 0.196 0.000 2.570 59 Y HA 0.773 5.323 4.550 0.000 0.000 0.345 59 Y C 0.546 176.438 175.900 -0.012 0.000 1.014 59 Y CA -0.874 57.178 58.100 -0.080 0.000 1.063 59 Y CB 1.781 40.195 38.460 -0.075 0.000 1.272 59 Y HN 1.061 nan 8.280 nan 0.000 0.477 60 A N 0.967 123.692 122.820 -0.158 0.000 2.354 60 A HA 0.236 4.556 4.320 0.000 0.000 0.269 60 A C 0.581 178.203 177.584 0.062 0.000 1.109 60 A CA -0.413 51.678 52.037 0.089 0.000 0.800 60 A CB 0.141 19.118 19.000 -0.038 0.000 1.045 60 A HN 0.898 nan 8.150 nan 0.000 0.489 61 D N 1.347 121.812 120.400 0.109 0.000 2.133 61 D HA -0.202 4.438 4.640 0.000 0.000 0.192 61 D C 2.308 178.598 176.300 -0.017 0.000 1.001 61 D CA 2.435 56.466 54.000 0.052 0.000 0.844 61 D CB -0.330 40.508 40.800 0.063 0.000 0.944 61 D HN 0.693 nan 8.370 nan 0.000 0.447 62 S N -0.691 114.990 115.700 -0.032 0.000 2.465 62 S HA -0.100 4.370 4.470 0.000 0.000 0.241 62 S C 1.883 176.378 174.600 -0.176 0.000 1.000 62 S CA 0.770 58.924 58.200 -0.076 0.000 0.964 62 S CB -0.093 63.073 63.200 -0.057 0.000 0.763 62 S HN 0.139 nan 8.310 nan 0.000 0.512 63 V N 0.400 120.167 119.914 -0.245 0.000 3.307 63 V HA 0.265 4.385 4.120 0.000 0.000 0.244 63 V C 0.944 176.852 176.094 -0.309 0.000 1.196 63 V CA -0.124 61.897 62.300 -0.466 0.000 1.132 63 V CB -0.114 31.280 31.823 -0.714 0.000 0.875 63 V HN 0.398 nan 8.190 nan 0.000 0.468 64 K N 0.838 121.132 120.400 -0.177 0.000 2.530 64 K HA 0.169 4.489 4.320 0.000 0.000 0.280 64 K C 1.224 177.707 176.600 -0.195 0.000 1.004 64 K CA 1.301 57.476 56.287 -0.186 0.000 1.071 64 K CB 0.063 32.531 32.500 -0.054 0.000 0.876 64 K HN 0.440 nan 8.250 nan 0.000 0.487 65 G N 3.924 112.561 108.800 -0.272 0.000 2.284 65 G HA2 -0.300 3.660 3.960 0.000 0.000 0.230 65 G HA3 -0.300 3.660 3.960 0.000 0.000 0.230 65 G C 0.949 175.777 174.900 -0.121 0.000 1.021 65 G CA 0.375 45.372 45.100 -0.173 0.000 0.619 65 G HN 0.687 nan 8.290 nan 0.000 0.510 66 R N -0.996 119.453 120.500 -0.086 0.000 2.167 66 R HA 0.395 4.735 4.340 0.000 0.000 0.201 66 R C 0.670 177.114 176.300 0.241 0.000 1.024 66 R CA 0.377 56.515 56.100 0.063 0.000 1.053 66 R CB 0.148 30.506 30.300 0.096 0.000 0.987 66 R HN 0.283 nan 8.270 nan 0.000 0.493 67 F N 1.013 120.863 119.950 -0.167 0.000 2.411 67 F HA 0.399 4.926 4.527 -0.000 0.000 0.324 67 F C 0.321 176.040 175.800 -0.135 0.000 1.086 67 F CA -0.966 56.965 58.000 -0.116 0.000 1.028 67 F CB 1.404 40.386 39.000 -0.030 0.000 1.284 67 F HN -0.280 nan 8.300 nan 0.000 0.501 68 T N 2.613 117.291 114.554 0.206 0.000 3.335 68 T HA 0.434 4.784 4.350 0.000 0.000 0.321 68 T C -0.421 174.432 174.700 0.255 0.000 0.960 68 T CA -0.444 61.801 62.100 0.242 0.000 1.034 68 T CB 0.683 69.593 68.868 0.070 0.000 1.040 68 T HN 0.234 nan 8.240 nan 0.000 0.454 69 I N 3.585 124.366 120.570 0.352 0.000 2.474 69 I HA 0.458 4.628 4.170 0.000 0.000 0.287 69 I C 0.807 177.035 176.117 0.186 0.000 1.048 69 I CA -0.112 61.302 61.300 0.190 0.000 1.383 69 I CB 1.000 39.061 38.000 0.101 0.000 1.412 69 I HN 0.690 nan 8.210 nan 0.000 0.531 70 S N 4.431 120.269 115.700 0.229 0.000 2.697 70 S HA 0.942 5.412 4.470 0.000 0.000 0.289 70 S C -0.844 173.960 174.600 0.339 0.000 1.149 70 S CA -0.895 57.445 58.200 0.234 0.000 0.850 70 S CB 2.403 65.718 63.200 0.192 0.000 1.151 70 S HN 0.801 nan 8.310 nan 0.000 0.491 71 A N 0.572 123.583 122.820 0.319 0.000 2.465 71 A HA 0.617 4.937 4.320 0.000 0.000 0.292 71 A C -1.755 176.035 177.584 0.344 0.000 1.041 71 A CA -0.526 51.745 52.037 0.389 0.000 0.718 71 A CB 1.363 20.580 19.000 0.361 0.000 1.266 71 A HN 0.727 nan 8.150 nan 0.000 0.403 72 D N 2.863 123.508 120.400 0.407 0.000 2.479 72 D HA 0.293 4.933 4.640 0.000 0.000 0.218 72 D C 1.166 177.629 176.300 0.272 0.000 1.131 72 D CA 0.231 54.410 54.000 0.298 0.000 0.916 72 D CB 0.912 41.916 40.800 0.340 0.000 1.022 72 D HN 0.457 nan 8.370 nan 0.000 0.515 73 T N 0.895 115.570 114.554 0.201 0.000 2.759 73 T HA -0.205 4.145 4.350 0.000 0.000 0.269 73 T C 1.929 176.704 174.700 0.126 0.000 1.042 73 T CA 1.552 63.747 62.100 0.159 0.000 1.140 73 T CB 0.007 68.879 68.868 0.007 0.000 0.864 73 T HN 0.395 nan 8.240 nan 0.000 0.455 74 S N 0.951 116.703 115.700 0.086 0.000 2.359 74 S HA -0.187 4.283 4.470 0.000 0.000 0.223 74 S C 1.955 176.584 174.600 0.048 0.000 1.039 74 S CA 1.472 59.704 58.200 0.053 0.000 1.042 74 S CB -0.215 63.012 63.200 0.044 0.000 0.915 74 S HN 0.258 nan 8.310 nan 0.000 0.439 75 K N 1.494 121.933 120.400 0.065 0.000 2.432 75 K HA 0.225 4.545 4.320 0.000 0.000 0.196 75 K C 0.677 177.252 176.600 -0.042 0.000 1.038 75 K CA 0.246 56.548 56.287 0.025 0.000 0.986 75 K CB -0.414 32.123 32.500 0.062 0.000 0.782 75 K HN 0.582 nan 8.250 nan 0.000 0.485 76 N N 0.474 119.175 118.700 0.002 0.000 2.783 76 N HA -0.155 4.585 4.740 0.000 0.000 0.247 76 N C -1.371 173.814 175.510 -0.541 0.000 1.089 76 N CA 0.797 53.789 53.050 -0.096 0.000 0.690 76 N CB -0.721 37.677 38.487 -0.149 0.000 0.991 76 N HN 0.108 nan 8.380 nan 0.000 0.552 77 T N 0.019 114.230 114.554 -0.572 0.000 2.952 77 T HA 0.659 5.009 4.350 0.000 0.000 0.305 77 T C -0.504 173.760 174.700 -0.727 0.000 1.064 77 T CA -0.233 61.419 62.100 -0.747 0.000 1.008 77 T CB 2.084 70.641 68.868 -0.519 0.000 1.078 77 T HN 0.343 nan 8.240 nan 0.000 0.459 78 A N 2.313 124.709 122.820 -0.707 0.000 2.325 78 A HA 0.881 5.201 4.320 0.000 0.000 0.333 78 A C -1.645 175.790 177.584 -0.248 0.000 1.155 78 A CA -0.637 51.284 52.037 -0.192 0.000 0.814 78 A CB 0.704 19.753 19.000 0.082 0.000 1.206 78 A HN 0.785 nan 8.150 nan 0.000 0.482 79 Y N 0.140 120.612 120.300 0.287 0.000 2.462 79 Y HA 0.586 5.136 4.550 0.000 0.000 0.346 79 Y C -0.508 175.443 175.900 0.085 0.000 0.976 79 Y CA -0.821 57.389 58.100 0.182 0.000 1.044 79 Y CB 2.197 40.696 38.460 0.065 0.000 1.230 79 Y HN 0.553 nan 8.280 nan 0.000 0.455 80 L N 3.463 124.636 121.223 -0.084 0.000 2.342 80 L HA 0.526 4.866 4.340 0.000 0.000 0.276 80 L C -0.820 175.819 176.870 -0.384 0.000 0.997 80 L CA -0.648 53.923 54.840 -0.448 0.000 0.838 80 L CB 1.176 42.455 42.059 -1.301 0.000 1.224 80 L HN 0.675 nan 8.230 nan 0.000 0.416 81 Q N 4.532 124.182 119.800 -0.250 0.000 2.235 81 Q HA 0.849 5.189 4.340 0.000 0.000 0.250 81 Q C -1.794 173.939 176.000 -0.445 0.000 0.909 81 Q CA -0.024 55.614 55.803 -0.275 0.000 0.910 81 Q CB 1.233 29.885 28.738 -0.144 0.000 1.223 81 Q HN 0.719 nan 8.270 nan 0.000 0.432 82 L N 2.724 123.979 121.223 0.053 0.000 2.700 82 L HA 0.520 4.860 4.340 0.000 0.000 0.255 82 L C -0.662 176.252 176.870 0.074 0.000 0.933 82 L CA -0.696 54.195 54.840 0.084 0.000 0.920 82 L CB 2.085 44.164 42.059 0.034 0.000 1.472 82 L HN 0.646 nan 8.230 nan 0.000 0.426 83 R N 0.307 120.862 120.500 0.092 0.000 2.943 83 R HA 0.716 5.056 4.340 0.000 0.000 0.246 83 R C 0.739 177.087 176.300 0.080 0.000 1.201 83 R CA -0.220 55.922 56.100 0.071 0.000 1.056 83 R CB 1.457 31.793 30.300 0.060 0.000 1.243 83 R HN 0.756 nan 8.270 nan 0.000 0.498 84 A N 1.065 123.926 122.820 0.069 0.000 1.933 84 A HA -0.179 4.141 4.320 0.000 0.000 0.218 84 A C 1.749 179.383 177.584 0.084 0.000 1.175 84 A CA 1.675 53.758 52.037 0.076 0.000 0.628 84 A CB -0.508 18.530 19.000 0.064 0.000 0.814 84 A HN 0.834 nan 8.150 nan 0.000 0.444 85 E N 0.140 120.385 120.200 0.075 0.000 2.268 85 E HA -0.207 4.143 4.350 0.000 0.000 0.195 85 E C 0.347 177.008 176.600 0.101 0.000 0.995 85 E CA 1.301 57.745 56.400 0.074 0.000 0.836 85 E CB -0.574 29.158 29.700 0.053 0.000 0.763 85 E HN 0.494 nan 8.360 nan 0.000 0.491 86 D N 1.449 121.929 120.400 0.133 0.000 2.378 86 D HA -0.025 4.615 4.640 0.000 0.000 0.222 86 D C 0.014 176.470 176.300 0.260 0.000 0.980 86 D CA 0.615 54.749 54.000 0.223 0.000 0.907 86 D CB -0.305 40.652 40.800 0.261 0.000 0.899 86 D HN 0.066 nan 8.370 nan 0.000 0.527 87 T N 1.284 115.943 114.554 0.175 0.000 2.829 87 T HA 0.424 4.774 4.350 0.000 0.000 0.293 87 T C 0.263 175.058 174.700 0.158 0.000 0.970 87 T CA 0.176 62.374 62.100 0.164 0.000 1.168 87 T CB 0.584 69.526 68.868 0.123 0.000 0.911 87 T HN 0.163 nan 8.240 nan 0.000 0.535 88 A N 3.237 126.176 122.820 0.197 0.000 2.438 88 A HA 0.643 4.963 4.320 0.000 0.000 0.301 88 A C -1.309 176.326 177.584 0.085 0.000 1.101 88 A CA -0.821 51.263 52.037 0.077 0.000 0.621 88 A CB 0.844 19.789 19.000 -0.092 0.000 1.350 88 A HN 0.547 nan 8.150 nan 0.000 0.496 89 V N 0.811 120.679 119.914 -0.077 0.000 2.370 89 V HA 0.455 4.575 4.120 0.000 0.000 0.279 89 V C -1.272 174.613 176.094 -0.349 0.000 1.029 89 V CA -0.190 62.017 62.300 -0.155 0.000 0.870 89 V CB 0.597 32.261 31.823 -0.265 0.000 0.984 89 V HN 0.631 nan 8.190 nan 0.000 0.451 90 Y N 4.453 124.629 120.300 -0.206 0.000 2.353 90 Y HA 0.543 5.093 4.550 -0.000 0.000 0.340 90 Y C -0.196 175.726 175.900 0.036 0.000 0.972 90 Y CA -0.534 57.571 58.100 0.009 0.000 1.157 90 Y CB 0.950 39.492 38.460 0.136 0.000 1.157 90 Y HN 0.544 nan 8.280 nan 0.000 0.495 91 Y N 2.209 122.775 120.300 0.442 0.000 2.360 91 Y HA 0.492 5.042 4.550 0.000 0.000 0.337 91 Y C 0.275 176.242 175.900 0.111 0.000 1.039 91 Y CA -1.235 57.066 58.100 0.334 0.000 1.109 91 Y CB 1.142 39.884 38.460 0.470 0.000 1.201 91 Y HN 0.639 nan 8.280 nan 0.000 0.458 92 c N 1.098 119.622 118.600 -0.128 0.000 2.358 92 c HA 0.992 5.562 4.570 0.000 0.000 0.342 92 c C -0.072 173.809 174.090 -0.349 0.000 1.234 92 c CA -0.710 55.227 56.329 -0.653 0.000 1.969 92 c CB -0.009 41.722 42.510 -1.297 0.000 2.346 92 c HN 0.979 nan 8.230 nan 0.000 0.525 93 A N 3.195 125.755 122.820 -0.433 0.000 2.488 93 A HA 0.837 5.157 4.320 0.000 0.000 0.298 93 A C -0.341 177.071 177.584 -0.286 0.000 1.044 93 A CA -0.733 50.983 52.037 -0.535 0.000 0.693 93 A CB 1.080 19.227 19.000 -1.422 0.000 1.272 93 A HN 1.215 nan 8.150 nan 0.000 0.402 94 R N 0.885 121.291 120.500 -0.158 0.000 2.560 94 R HA 0.528 4.868 4.340 0.000 0.000 0.270 94 R C -0.823 175.483 176.300 0.010 0.000 1.074 94 R CA -0.210 55.876 56.100 -0.024 0.000 1.140 94 R CB 0.303 30.558 30.300 -0.075 0.000 1.073 94 R HN 0.838 nan 8.270 nan 0.000 0.527 95 Y N 2.865 123.129 120.300 -0.061 0.000 2.320 95 Y HA 0.312 4.862 4.550 -0.000 0.000 0.334 95 Y C -1.133 174.799 175.900 0.053 0.000 1.055 95 Y CA -0.866 57.198 58.100 -0.060 0.000 1.143 95 Y CB 0.682 39.062 38.460 -0.133 0.000 1.193 95 Y HN 0.673 nan 8.280 nan 0.000 0.477 96 Y N 3.815 123.788 120.300 -0.546 0.000 2.534 96 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 96 Y C 0.727 176.233 175.900 -0.657 0.000 1.279 96 Y CA -0.651 57.187 58.100 -0.436 0.000 1.436 96 Y CB 0.775 39.074 38.460 -0.269 0.000 1.573 96 Y HN 0.805 nan 8.280 nan 0.000 0.567 97 G N 1.069 109.372 108.800 -0.829 0.000 2.202 97 G HA2 0.213 4.173 3.960 0.000 0.000 0.251 97 G HA3 0.213 4.173 3.960 0.000 0.000 0.251 97 G C 0.575 175.260 174.900 -0.358 0.000 1.219 97 G CA 0.757 45.526 45.100 -0.552 0.000 0.943 97 G HN 1.042 nan 8.290 nan 0.000 0.465 98 T N 0.012 114.424 114.554 -0.236 0.000 4.386 98 T HA -0.035 4.315 4.350 0.000 0.000 0.320 98 T C 0.874 175.513 174.700 -0.102 0.000 0.916 98 T CA 2.165 64.215 62.100 -0.084 0.000 2.028 98 T CB -1.404 67.425 68.868 -0.065 0.000 1.935 98 T HN 2.906 nan 8.240 nan 0.000 0.894 99 G N -0.120 108.454 108.800 -0.377 0.000 2.653 99 G HA2 0.311 4.271 3.960 0.000 0.000 0.656 99 G HA3 0.311 4.271 3.960 0.000 0.000 0.656 99 G C -1.069 173.653 174.900 -0.296 0.000 1.419 99 G CA -0.401 44.566 45.100 -0.223 0.000 0.862 99 G HN 0.570 nan 8.290 nan 0.000 0.639 100 M N 2.164 121.799 119.600 0.059 0.000 2.259 100 M HA 0.393 4.873 4.480 0.000 0.000 0.304 100 M C 0.679 176.998 176.300 0.032 0.000 1.019 100 M CA -0.850 54.438 55.300 -0.019 0.000 0.922 100 M CB 2.096 34.540 32.600 -0.260 0.000 1.600 100 M HN 0.707 nan 8.290 nan 0.000 0.433 101 D N 1.536 121.869 120.400 -0.112 0.000 2.338 101 D HA -0.022 4.618 4.640 0.000 0.000 0.224 101 D C -0.267 175.876 176.300 -0.262 0.000 0.967 101 D CA 1.073 54.887 54.000 -0.309 0.000 0.896 101 D CB 0.057 40.485 40.800 -0.620 0.000 1.028 101 D HN 0.459 nan 8.370 nan 0.000 0.493 102 Y N -0.511 119.779 120.300 -0.016 0.000 2.328 102 Y HA 0.422 4.972 4.550 -0.000 0.000 0.337 102 Y C -0.619 175.304 175.900 0.038 0.000 0.966 102 Y CA -1.175 56.948 58.100 0.039 0.000 1.136 102 Y CB 1.209 39.627 38.460 -0.071 0.000 1.170 102 Y HN -0.171 nan 8.280 nan 0.000 0.470 103 W N 1.369 122.707 121.300 0.063 0.000 2.639 103 W HA 0.670 5.330 4.660 0.000 0.000 0.347 103 W C 0.351 176.901 176.519 0.052 0.000 1.067 103 W CA -1.197 56.158 57.345 0.017 0.000 1.218 103 W CB 1.340 30.740 29.460 -0.100 0.000 1.393 103 W HN 0.637 nan 8.180 nan 0.000 0.557 104 G N 0.746 109.716 108.800 0.283 0.000 2.572 104 G HA2 0.288 4.248 3.960 0.000 0.000 0.261 104 G HA3 0.288 4.248 3.960 0.000 0.000 0.261 104 G C 0.436 175.528 174.900 0.319 0.000 1.197 104 G CA -0.425 44.815 45.100 0.234 0.000 0.870 104 G HN 0.541 nan 8.290 nan 0.000 0.548 105 Q N -0.036 119.905 119.800 0.234 0.000 2.234 105 Q HA 0.255 4.595 4.340 0.000 0.000 0.206 105 Q C 1.230 177.435 176.000 0.341 0.000 0.980 105 Q CA 0.738 56.680 55.803 0.230 0.000 0.869 105 Q CB -0.580 28.240 28.738 0.138 0.000 0.912 105 Q HN 1.758 nan 8.270 nan 0.000 0.436 106 G N -0.004 108.997 108.800 0.334 0.000 3.039 106 G HA2 0.005 3.965 3.960 0.000 0.000 0.686 106 G HA3 0.005 3.965 3.960 0.000 0.000 0.686 106 G C -0.400 174.547 174.900 0.078 0.000 1.066 106 G CA -0.413 44.811 45.100 0.207 0.000 0.774 106 G HN 0.564 nan 8.290 nan 0.000 0.591 107 T N 1.095 115.693 114.554 0.073 0.000 2.895 107 T HA 0.703 5.053 4.350 0.000 0.000 0.283 107 T C 0.358 175.084 174.700 0.044 0.000 1.014 107 T CA -1.035 61.099 62.100 0.057 0.000 1.037 107 T CB 2.343 71.256 68.868 0.075 0.000 1.006 107 T HN 1.223 nan 8.240 nan 0.000 0.468 108 L N 3.510 124.740 121.223 0.011 0.000 2.255 108 L HA 0.483 4.823 4.340 0.000 0.000 0.289 108 L C -1.043 175.834 176.870 0.012 0.000 1.046 108 L CA -0.602 54.246 54.840 0.013 0.000 0.816 108 L CB 0.595 42.635 42.059 -0.032 0.000 1.197 108 L HN 0.577 nan 8.230 nan 0.000 0.427 109 V N 4.516 124.473 119.914 0.071 0.000 2.350 109 V HA 0.293 4.413 4.120 0.000 0.000 0.276 109 V C 0.479 176.606 176.094 0.054 0.000 1.028 109 V CA -0.361 61.945 62.300 0.009 0.000 0.860 109 V CB 1.424 33.184 31.823 -0.105 0.000 0.990 109 V HN 0.836 nan 8.190 nan 0.000 0.453 110 T N 5.268 119.834 114.554 0.019 0.000 2.864 110 T HA 0.464 4.814 4.350 0.000 0.000 0.310 110 T C -0.672 174.072 174.700 0.074 0.000 1.040 110 T CA -0.358 61.770 62.100 0.046 0.000 0.977 110 T CB 0.790 69.653 68.868 -0.008 0.000 0.976 110 T HN 0.320 nan 8.240 nan 0.000 0.459 111 V N 5.139 125.110 119.914 0.094 0.000 2.389 111 V HA 0.651 4.771 4.120 0.000 0.000 0.264 111 V C 0.438 176.610 176.094 0.129 0.000 1.049 111 V CA -0.163 62.194 62.300 0.095 0.000 0.932 111 V CB 0.722 32.596 31.823 0.084 0.000 1.011 111 V HN 0.932 nan 8.190 nan 0.000 0.475 112 S N 2.721 118.509 115.700 0.147 0.000 2.552 112 S HA 0.341 4.811 4.470 0.000 0.000 0.272 112 S C 0.721 175.392 174.600 0.119 0.000 1.150 112 S CA 0.048 58.344 58.200 0.161 0.000 0.849 112 S CB 2.090 65.468 63.200 0.296 0.000 1.113 112 S HN 0.808 nan 8.310 nan 0.000 0.458 113 S N 1.680 117.419 115.700 0.064 0.000 2.562 113 S HA 0.392 4.862 4.470 0.000 0.000 0.221 113 S C 0.964 175.566 174.600 0.003 0.000 0.975 113 S CA 0.241 58.459 58.200 0.031 0.000 0.918 113 S CB -0.314 62.892 63.200 0.010 0.000 0.772 113 S HN 1.049 nan 8.310 nan 0.000 0.531 114 A N 1.981 124.781 122.820 -0.033 0.000 2.386 114 A HA 0.577 4.897 4.320 0.000 0.000 0.246 114 A C 0.657 178.196 177.584 -0.073 0.000 1.089 114 A CA -0.410 51.525 52.037 -0.170 0.000 0.790 114 A CB 0.027 18.699 19.000 -0.547 0.000 1.042 114 A HN 0.366 nan 8.150 nan 0.000 0.497 115 S N -0.539 115.095 115.700 -0.111 0.000 2.632 115 S HA 0.428 4.898 4.470 0.000 0.000 0.267 115 S C 0.221 174.892 174.600 0.119 0.000 1.276 115 S CA -0.330 57.871 58.200 0.003 0.000 0.998 115 S CB 0.803 63.992 63.200 -0.018 0.000 0.953 115 S HN 0.719 nan 8.310 nan 0.000 0.547 116 T N 3.046 117.701 114.554 0.168 0.000 2.767 116 T HA 0.373 4.723 4.350 0.000 0.000 0.288 116 T C -0.235 174.576 174.700 0.184 0.000 0.963 116 T CA -0.505 61.748 62.100 0.255 0.000 1.019 116 T CB 0.404 69.393 68.868 0.203 0.000 0.923 116 T HN 0.194 nan 8.240 nan 0.000 0.468 117 K N 2.004 122.536 120.400 0.221 0.000 2.397 117 K HA 0.535 4.855 4.320 0.000 0.000 0.253 117 K C 0.210 176.812 176.600 0.003 0.000 0.932 117 K CA -0.556 55.798 56.287 0.112 0.000 0.795 117 K CB 2.167 34.732 32.500 0.108 0.000 1.159 117 K HN 0.793 nan 8.250 nan 0.000 0.424 118 G N 3.486 112.253 108.800 -0.055 0.000 2.476 118 G HA2 0.380 4.340 3.960 0.000 0.000 0.269 118 G HA3 0.380 4.340 3.960 0.000 0.000 0.269 118 G C -2.368 172.453 174.900 -0.130 0.000 1.195 118 G CA -0.876 44.111 45.100 -0.188 0.000 0.843 118 G HN 0.272 nan 8.290 nan 0.000 0.545 119 P HA 0.260 nan 4.420 nan 0.000 0.277 119 P C -0.406 176.827 177.300 -0.113 0.000 1.240 119 P CA -0.405 62.662 63.100 -0.055 0.000 0.798 119 P CB 1.467 33.128 31.700 -0.066 0.000 0.979 120 S N 0.579 116.194 115.700 -0.142 0.000 2.525 120 S HA 0.392 4.862 4.470 0.000 0.000 0.278 120 S C 0.014 174.252 174.600 -0.604 0.000 1.234 120 S CA -0.612 57.365 58.200 -0.372 0.000 1.058 120 S CB 0.725 63.712 63.200 -0.356 0.000 0.983 120 S HN 0.223 nan 8.310 nan 0.000 0.495 121 V N 4.179 123.684 119.914 -0.683 0.000 2.378 121 V HA 0.503 4.623 4.120 0.000 0.000 0.288 121 V C -1.172 174.581 176.094 -0.568 0.000 1.016 121 V CA -0.578 61.418 62.300 -0.507 0.000 0.840 121 V CB 0.308 31.983 31.823 -0.248 0.000 0.994 121 V HN 0.734 nan 8.190 nan 0.000 0.431 122 F N 6.157 126.132 119.950 0.042 0.000 2.495 122 F HA 0.657 5.184 4.527 0.000 0.000 0.327 122 F C -2.194 173.645 175.800 0.064 0.000 1.103 122 F CA -3.064 54.964 58.000 0.047 0.000 0.949 122 F CB 1.910 40.938 39.000 0.046 0.000 1.142 122 F HN 0.270 nan 8.300 nan 0.000 0.457 123 P HA 0.248 nan 4.420 nan 0.000 0.280 123 P C -0.888 176.524 177.300 0.186 0.000 1.244 123 P CA -0.227 62.991 63.100 0.197 0.000 0.784 123 P CB 1.292 33.093 31.700 0.168 0.000 0.913 124 L N 2.574 123.910 121.223 0.188 0.000 2.315 124 L HA 0.429 4.769 4.340 0.000 0.000 0.278 124 L C 0.964 177.905 176.870 0.119 0.000 1.088 124 L CA -0.739 54.188 54.840 0.144 0.000 0.899 124 L CB 0.346 42.494 42.059 0.149 0.000 1.277 124 L HN 0.367 nan 8.230 nan 0.000 0.431 125 A N 5.788 128.666 122.820 0.097 0.000 2.388 125 A HA 0.630 4.950 4.320 0.000 0.000 0.257 125 A C -1.944 175.671 177.584 0.051 0.000 1.095 125 A CA -0.991 51.094 52.037 0.080 0.000 0.791 125 A CB -0.121 18.924 19.000 0.075 0.000 1.029 125 A HN 0.448 nan 8.150 nan 0.000 0.489 126 P HA 0.275 nan 4.420 nan 0.000 0.274 126 P C 0.293 177.605 177.300 0.021 0.000 1.256 126 P CA -0.174 62.935 63.100 0.016 0.000 0.795 126 P CB 1.550 33.249 31.700 -0.002 0.000 1.038 127 S N -0.236 115.471 115.700 0.013 0.000 4.311 127 S HA 0.467 4.937 4.470 0.000 0.000 0.200 127 S C 0.431 175.038 174.600 0.012 0.000 1.007 127 S CA -0.231 57.977 58.200 0.014 0.000 1.754 127 S CB -0.171 63.036 63.200 0.011 0.000 0.728 127 S HN 0.568 nan 8.310 nan 0.000 0.760 135 T N 1.467 116.016 114.554 -0.009 0.000 2.812 135 T HA 0.753 5.103 4.350 0.000 0.000 0.282 135 T C -0.342 174.344 174.700 -0.024 0.000 0.990 135 T CA 0.365 62.454 62.100 -0.017 0.000 0.960 135 T CB 1.870 70.727 68.868 -0.018 0.000 0.948 135 T HN 0.949 nan 8.240 nan 0.000 0.438 136 A N 2.264 125.061 122.820 -0.038 0.000 2.324 136 A HA 0.908 5.228 4.320 0.000 0.000 0.330 136 A C -0.088 177.444 177.584 -0.087 0.000 1.165 136 A CA -0.839 51.169 52.037 -0.049 0.000 0.813 136 A CB 0.799 19.774 19.000 -0.042 0.000 1.197 136 A HN 1.071 nan 8.150 nan 0.000 0.484 137 A N 1.451 124.227 122.820 -0.073 0.000 2.340 137 A HA 0.848 5.168 4.320 0.000 0.000 0.331 137 A C -0.633 176.894 177.584 -0.095 0.000 1.140 137 A CA -0.428 51.554 52.037 -0.091 0.000 0.801 137 A CB 0.661 19.639 19.000 -0.037 0.000 1.234 137 A HN 2.030 nan 8.150 nan 0.000 0.469 138 L N -1.058 120.077 121.223 -0.146 0.000 2.720 138 L HA 1.066 5.406 4.340 0.000 0.000 0.261 138 L C -0.106 176.721 176.870 -0.072 0.000 1.046 138 L CA 0.077 54.861 54.840 -0.093 0.000 0.886 138 L CB 1.295 43.277 42.059 -0.129 0.000 1.493 138 L HN 1.460 nan 8.230 nan 0.000 0.407 139 G N -1.435 107.444 108.800 0.131 0.000 2.489 139 G HA2 0.552 4.512 3.960 0.000 0.000 0.305 139 G HA3 0.552 4.512 3.960 0.000 0.000 0.305 139 G C -2.027 173.166 174.900 0.488 0.000 1.311 139 G CA -0.351 44.974 45.100 0.376 0.000 0.813 139 G HN 0.804 nan 8.290 nan 0.000 0.480 140 c N -0.395 118.483 118.600 0.463 0.000 2.455 140 c HA 0.746 5.316 4.570 0.000 0.000 0.320 140 c C -0.398 173.817 174.090 0.209 0.000 1.226 140 c CA -0.505 55.968 56.329 0.240 0.000 1.569 140 c CB 0.714 43.246 42.510 0.036 0.000 2.200 140 c HN 0.734 nan 8.230 nan 0.000 0.491 141 L N 4.816 126.152 121.223 0.188 0.000 2.272 141 L HA 0.633 4.973 4.340 0.000 0.000 0.289 141 L C -0.517 176.436 176.870 0.139 0.000 1.032 141 L CA 0.230 55.189 54.840 0.198 0.000 0.810 141 L CB 1.249 43.465 42.059 0.261 0.000 1.205 141 L HN 0.507 nan 8.230 nan 0.000 0.422 142 V N 5.801 125.801 119.914 0.144 0.000 2.257 142 V HA 0.387 4.507 4.120 0.000 0.000 0.269 142 V C 0.134 176.363 176.094 0.224 0.000 1.040 142 V CA -0.663 61.706 62.300 0.116 0.000 0.813 142 V CB 0.533 32.418 31.823 0.104 0.000 1.065 142 V HN 0.707 nan 8.190 nan 0.000 0.457 143 K N 2.694 123.192 120.400 0.163 0.000 2.123 143 K HA 0.401 4.721 4.320 0.000 0.000 0.259 143 K C -0.583 176.116 176.600 0.165 0.000 0.960 143 K CA -0.503 55.900 56.287 0.195 0.000 0.872 143 K CB 0.860 33.524 32.500 0.274 0.000 1.079 143 K HN 0.606 nan 8.250 nan 0.000 0.440 144 D N 2.263 122.723 120.400 0.100 0.000 3.357 144 D HA -0.220 4.420 4.640 0.000 0.000 0.238 144 D C -1.394 174.972 176.300 0.109 0.000 1.126 144 D CA 1.300 55.334 54.000 0.057 0.000 0.984 144 D CB -1.029 39.815 40.800 0.073 0.000 0.925 144 D HN 0.536 nan 8.370 nan 0.000 0.414 145 Y N -0.913 119.445 120.300 0.095 0.000 2.609 145 Y HA 0.813 5.363 4.550 0.000 0.000 0.342 145 Y C -1.363 174.719 175.900 0.303 0.000 1.058 145 Y CA -1.610 56.523 58.100 0.054 0.000 1.055 145 Y CB 1.734 40.114 38.460 -0.133 0.000 1.292 145 Y HN 0.020 nan 8.280 nan 0.000 0.476 146 F N 2.900 123.061 119.950 0.351 0.000 2.672 146 F HA 0.684 5.211 4.527 0.000 0.000 0.311 146 F C -3.066 172.993 175.800 0.432 0.000 1.113 146 F CA -1.943 56.304 58.000 0.412 0.000 0.996 146 F CB 2.319 41.445 39.000 0.211 0.000 1.286 146 F HN 0.446 nan 8.300 nan 0.000 0.441 147 P HA 0.260 nan 4.420 nan 0.000 0.310 147 P C -0.939 176.289 177.300 -0.120 0.000 1.309 147 P CA -0.240 62.382 63.100 -0.797 0.000 0.769 147 P CB 0.912 32.049 31.700 -0.938 0.000 1.327 148 E N 0.184 120.190 120.200 -0.324 0.000 2.408 148 E HA 0.177 4.527 4.350 0.000 0.000 0.259 148 E C -1.825 174.651 176.600 -0.208 0.000 1.110 148 E CA -0.711 55.546 56.400 -0.238 0.000 0.929 148 E CB -0.439 29.034 29.700 -0.379 0.000 0.971 148 E HN 0.414 nan 8.360 nan 0.000 0.438 149 P HA 0.354 nan 4.420 nan 0.000 0.288 149 P C -0.972 176.187 177.300 -0.234 0.000 1.300 149 P CA -0.700 62.301 63.100 -0.164 0.000 0.910 149 P CB 1.362 32.985 31.700 -0.129 0.000 1.256 150 V N 0.583 120.368 119.914 -0.214 0.000 2.555 150 V HA 0.507 4.627 4.120 0.000 0.000 0.302 150 V C 0.307 176.317 176.094 -0.140 0.000 1.038 150 V CA -0.347 61.797 62.300 -0.260 0.000 0.887 150 V CB 1.742 33.278 31.823 -0.479 0.000 0.991 150 V HN 0.822 nan 8.190 nan 0.000 0.434 151 T N 2.098 116.577 114.554 -0.124 0.000 2.824 151 T HA 0.817 5.167 4.350 0.000 0.000 0.280 151 T C -0.795 173.851 174.700 -0.091 0.000 0.995 151 T CA -0.646 61.404 62.100 -0.082 0.000 1.009 151 T CB 1.596 70.421 68.868 -0.072 0.000 0.955 151 T HN 0.332 nan 8.240 nan 0.000 0.452 152 V N 3.056 122.927 119.914 -0.071 0.000 2.656 152 V HA 0.831 4.951 4.120 0.000 0.000 0.307 152 V C -0.077 175.959 176.094 -0.097 0.000 1.051 152 V CA -0.804 61.424 62.300 -0.119 0.000 0.893 152 V CB 1.873 33.634 31.823 -0.103 0.000 0.999 152 V HN 1.290 nan 8.190 nan 0.000 0.426 153 S N 2.107 117.703 115.700 -0.173 0.000 2.564 153 S HA 0.781 5.251 4.470 0.000 0.000 0.274 153 S C -1.798 172.686 174.600 -0.193 0.000 1.124 153 S CA -0.857 57.298 58.200 -0.076 0.000 0.869 153 S CB 1.611 64.800 63.200 -0.019 0.000 1.105 153 S HN 0.528 nan 8.310 nan 0.000 0.472 154 W N 1.408 122.721 121.300 0.022 0.000 2.478 154 W HA 0.553 5.213 4.660 -0.000 0.000 0.318 154 W C 0.200 176.748 176.519 0.048 0.000 1.062 154 W CA -0.230 57.142 57.345 0.046 0.000 1.210 154 W CB 0.749 30.244 29.460 0.059 0.000 1.325 154 W HN 0.832 nan 8.180 nan 0.000 0.496 155 N N 2.228 121.084 118.700 0.260 0.000 2.716 155 N HA -0.252 4.488 4.740 0.000 0.000 0.250 155 N C 0.201 175.764 175.510 0.088 0.000 1.033 155 N CA 1.709 54.852 53.050 0.155 0.000 0.727 155 N CB -1.551 37.036 38.487 0.168 0.000 0.950 155 N HN 0.601 nan 8.380 nan 0.000 0.541 156 S N -3.377 112.354 115.700 0.050 0.000 3.476 156 S HA -0.178 4.292 4.470 0.000 0.000 0.309 156 S C 1.298 175.917 174.600 0.033 0.000 1.222 156 S CA 1.873 60.087 58.200 0.023 0.000 0.922 156 S CB -1.547 61.662 63.200 0.015 0.000 1.023 156 S HN 1.604 nan 8.310 nan 0.000 0.591 157 G N -0.379 108.456 108.800 0.059 0.000 2.201 157 G HA2 0.009 3.969 3.960 0.000 0.000 0.212 157 G HA3 0.009 3.969 3.960 0.000 0.000 0.212 157 G C 0.670 175.609 174.900 0.066 0.000 0.994 157 G CA 0.700 45.835 45.100 0.058 0.000 0.644 157 G HN 1.708 nan 8.290 nan 0.000 0.508 158 A N -0.809 122.057 122.820 0.076 0.000 2.235 158 A HA 0.648 4.968 4.320 0.000 0.000 0.208 158 A C 0.729 178.360 177.584 0.079 0.000 1.172 158 A CA 1.484 53.560 52.037 0.066 0.000 0.786 158 A CB 0.078 19.113 19.000 0.057 0.000 0.804 158 A HN 1.323 nan 8.150 nan 0.000 0.479 159 L N -0.675 120.614 121.223 0.111 0.000 2.439 159 L HA 0.521 4.861 4.340 0.000 0.000 0.270 159 L C 0.566 177.484 176.870 0.079 0.000 0.972 159 L CA 0.710 55.610 54.840 0.099 0.000 0.836 159 L CB 2.035 44.183 42.059 0.148 0.000 1.255 159 L HN 0.189 nan 8.230 nan 0.000 0.404 160 T N -1.338 113.229 114.554 0.021 0.000 2.993 160 T HA 0.181 4.531 4.350 0.000 0.000 0.260 160 T C 0.650 175.310 174.700 -0.067 0.000 0.939 160 T CA 0.406 62.501 62.100 -0.010 0.000 0.886 160 T CB 0.017 68.883 68.868 -0.004 0.000 1.209 160 T HN 0.468 nan 8.240 nan 0.000 0.518 161 S N 1.346 117.009 115.700 -0.062 0.000 2.488 161 S HA 0.460 4.930 4.470 0.000 0.000 0.278 161 S C 1.487 176.011 174.600 -0.127 0.000 1.259 161 S CA 0.683 58.834 58.200 -0.082 0.000 1.061 161 S CB -0.556 62.614 63.200 -0.050 0.000 0.910 161 S HN 1.420 nan 8.310 nan 0.000 0.491 162 G N 3.268 111.971 108.800 -0.162 0.000 2.176 162 G HA2 -0.195 3.766 3.960 0.000 0.000 0.252 162 G HA3 -0.195 3.766 3.960 0.000 0.000 0.252 162 G C -0.074 174.665 174.900 -0.268 0.000 1.024 162 G CA 0.130 45.118 45.100 -0.186 0.000 0.755 162 G HN 0.915 nan 8.290 nan 0.000 0.507 163 V N 2.086 121.796 119.914 -0.340 0.000 2.427 163 V HA 0.562 4.682 4.120 0.000 0.000 0.286 163 V C 0.049 175.867 176.094 -0.459 0.000 1.034 163 V CA -0.790 61.326 62.300 -0.307 0.000 0.893 163 V CB 1.547 33.275 31.823 -0.158 0.000 0.982 163 V HN 0.381 nan 8.190 nan 0.000 0.452 164 H N 2.370 121.361 119.070 -0.132 0.000 2.658 164 H HA 0.387 4.943 4.556 0.000 0.000 0.337 164 H C -0.627 174.572 175.328 -0.215 0.000 1.009 164 H CA -0.424 55.472 56.048 -0.254 0.000 1.231 164 H CB 2.112 31.601 29.762 -0.456 0.000 1.508 164 H HN 0.495 nan 8.280 nan 0.000 0.517 165 T N 5.170 119.687 114.554 -0.061 0.000 2.801 165 T HA 0.248 4.598 4.350 0.000 0.000 0.306 165 T C 0.336 175.029 174.700 -0.012 0.000 1.020 165 T CA -0.509 61.615 62.100 0.040 0.000 0.948 165 T CB -0.152 68.770 68.868 0.090 0.000 0.962 165 T HN 0.205 nan 8.240 nan 0.000 0.465 166 F N 3.858 123.893 119.950 0.142 0.000 2.450 166 F HA 0.316 4.843 4.527 0.000 0.000 0.339 166 F C -1.450 174.414 175.800 0.106 0.000 1.146 166 F CA -1.962 56.106 58.000 0.114 0.000 1.267 166 F CB 0.005 39.066 39.000 0.102 0.000 1.178 166 F HN 0.345 nan 8.300 nan 0.000 0.585 167 P HA 0.110 nan 4.420 nan 0.000 0.268 167 P C -1.030 176.399 177.300 0.214 0.000 1.208 167 P CA -0.323 62.897 63.100 0.201 0.000 0.777 167 P CB 0.411 32.211 31.700 0.167 0.000 0.875 168 A N 2.505 125.436 122.820 0.185 0.000 2.477 168 A HA 0.347 4.667 4.320 0.000 0.000 0.246 168 A C -0.089 177.636 177.584 0.234 0.000 1.078 168 A CA -0.146 52.023 52.037 0.221 0.000 0.770 168 A CB -0.162 18.943 19.000 0.175 0.000 1.011 168 A HN 0.370 nan 8.150 nan 0.000 0.494 169 V N 3.632 123.675 119.914 0.214 0.000 2.472 169 V HA 0.310 4.430 4.120 0.000 0.000 0.290 169 V C 0.254 176.424 176.094 0.126 0.000 1.037 169 V CA -0.620 61.771 62.300 0.151 0.000 0.908 169 V CB 1.480 33.349 31.823 0.076 0.000 0.985 169 V HN 0.792 nan 8.190 nan 0.000 0.454 170 L N 4.692 125.941 121.223 0.043 0.000 2.260 170 L HA 0.399 4.739 4.340 0.000 0.000 0.289 170 L C 0.356 177.147 176.870 -0.131 0.000 1.057 170 L CA -0.136 54.595 54.840 -0.183 0.000 0.811 170 L CB 1.142 43.078 42.059 -0.204 0.000 1.184 170 L HN 0.802 nan 8.230 nan 0.000 0.429 171 Q N 1.203 120.910 119.800 -0.156 0.000 2.316 171 Q HA 0.099 4.439 4.340 0.000 0.000 0.215 171 Q C 1.300 177.241 176.000 -0.099 0.000 1.020 171 Q CA 0.076 55.821 55.803 -0.097 0.000 0.970 171 Q CB 1.124 29.813 28.738 -0.080 0.000 1.187 171 Q HN 0.796 nan 8.270 nan 0.000 0.546 172 S N -0.664 114.995 115.700 -0.069 0.000 2.419 172 S HA -0.167 4.303 4.470 0.000 0.000 0.233 172 S C 1.771 176.327 174.600 -0.074 0.000 1.016 172 S CA 1.352 59.514 58.200 -0.062 0.000 0.974 172 S CB -0.381 62.793 63.200 -0.044 0.000 0.786 172 S HN 0.648 nan 8.310 nan 0.000 0.492 173 S N 0.738 116.391 115.700 -0.079 0.000 2.555 173 S HA 0.339 4.809 4.470 0.000 0.000 0.230 173 S C 1.669 176.195 174.600 -0.122 0.000 0.978 173 S CA 0.519 58.668 58.200 -0.085 0.000 0.934 173 S CB -0.943 62.216 63.200 -0.067 0.000 0.766 173 S HN 1.529 nan 8.310 nan 0.000 0.533 174 G N -0.010 108.700 108.800 -0.151 0.000 2.143 174 G HA2 -0.198 3.762 3.960 0.000 0.000 0.249 174 G HA3 -0.198 3.762 3.960 0.000 0.000 0.249 174 G C -0.318 174.438 174.900 -0.241 0.000 0.981 174 G CA 0.272 45.250 45.100 -0.204 0.000 0.665 174 G HN 0.475 nan 8.290 nan 0.000 0.528 175 L N -0.186 120.914 121.223 -0.206 0.000 2.334 175 L HA 0.745 5.085 4.340 0.000 0.000 0.276 175 L C 0.318 177.015 176.870 -0.288 0.000 1.014 175 L CA -1.554 53.195 54.840 -0.150 0.000 0.815 175 L CB 1.116 43.132 42.059 -0.072 0.000 1.268 175 L HN 0.131 nan 8.230 nan 0.000 0.428 176 Y N 0.639 120.779 120.300 -0.266 0.000 2.300 176 Y HA 0.553 5.103 4.550 0.000 0.000 0.328 176 Y C 0.659 176.181 175.900 -0.630 0.000 1.270 176 Y CA 0.189 57.976 58.100 -0.522 0.000 1.352 176 Y CB 1.592 39.549 38.460 -0.838 0.000 1.286 176 Y HN 0.532 nan 8.280 nan 0.000 0.536 177 S N 2.679 118.300 115.700 -0.131 0.000 2.543 177 S HA 0.746 5.216 4.470 0.000 0.000 0.271 177 S C -1.800 172.904 174.600 0.174 0.000 1.148 177 S CA -0.713 57.511 58.200 0.041 0.000 0.914 177 S CB 0.361 63.592 63.200 0.050 0.000 1.096 177 S HN 0.612 nan 8.310 nan 0.000 0.471 178 L N 1.520 122.910 121.223 0.278 0.000 2.403 178 L HA 0.995 5.335 4.340 0.000 0.000 0.253 178 L C -0.808 176.205 176.870 0.237 0.000 1.045 178 L CA -0.577 54.419 54.840 0.259 0.000 0.845 178 L CB 1.662 43.906 42.059 0.309 0.000 1.447 178 L HN 0.461 nan 8.230 nan 0.000 0.411 179 S N -0.138 115.719 115.700 0.261 0.000 2.513 179 S HA 0.785 5.255 4.470 0.000 0.000 0.299 179 S C -0.675 174.178 174.600 0.421 0.000 1.087 179 S CA -0.692 57.679 58.200 0.286 0.000 1.012 179 S CB 1.532 64.849 63.200 0.194 0.000 1.044 179 S HN 0.790 nan 8.310 nan 0.000 0.485 180 S N 1.565 117.491 115.700 0.377 0.000 2.659 180 S HA 0.673 5.143 4.470 0.000 0.000 0.312 180 S C -0.951 173.949 174.600 0.499 0.000 1.114 180 S CA -0.514 57.942 58.200 0.425 0.000 1.063 180 S CB 0.874 64.294 63.200 0.367 0.000 0.996 180 S HN 0.634 nan 8.310 nan 0.000 0.478 181 V N 5.289 125.432 119.914 0.382 0.000 2.864 181 V HA 0.923 5.043 4.120 0.000 0.000 0.314 181 V C -0.917 175.169 176.094 -0.012 0.000 1.073 181 V CA -0.406 62.027 62.300 0.223 0.000 0.956 181 V CB 2.107 34.099 31.823 0.281 0.000 1.023 181 V HN 0.717 nan 8.190 nan 0.000 0.435 182 V N 4.681 124.445 119.914 -0.251 0.000 2.888 182 V HA 0.751 4.871 4.120 0.000 0.000 0.309 182 V C -0.312 175.588 176.094 -0.324 0.000 1.114 182 V CA 0.180 62.234 62.300 -0.408 0.000 0.940 182 V CB 2.734 34.021 31.823 -0.894 0.000 1.021 182 V HN 1.135 nan 8.190 nan 0.000 0.426 183 T N 3.821 118.241 114.554 -0.224 0.000 2.837 183 T HA 0.827 5.177 4.350 0.000 0.000 0.285 183 T C -0.361 174.214 174.700 -0.208 0.000 0.984 183 T CA -0.185 61.812 62.100 -0.172 0.000 1.049 183 T CB 1.328 70.150 68.868 -0.077 0.000 0.947 183 T HN 1.630 nan 8.240 nan 0.000 0.472 184 V N -1.040 118.757 119.914 -0.195 0.000 3.188 184 V HA 0.791 4.911 4.120 0.000 0.000 0.305 184 V C -3.203 172.851 176.094 -0.068 0.000 1.232 184 V CA -3.148 59.063 62.300 -0.147 0.000 1.043 184 V CB 1.392 33.066 31.823 -0.249 0.000 1.068 184 V HN 0.663 nan 8.190 nan 0.000 0.439 185 P HA 0.333 nan 4.420 nan 0.000 0.272 185 P C 0.685 177.995 177.300 0.016 0.000 1.223 185 P CA 0.138 63.241 63.100 0.004 0.000 0.784 185 P CB 0.891 32.603 31.700 0.019 0.000 0.923 186 S N 0.941 116.648 115.700 0.011 0.000 2.368 186 S HA -0.133 4.337 4.470 0.000 0.000 0.224 186 S C 1.817 176.437 174.600 0.033 0.000 1.029 186 S CA 1.797 60.008 58.200 0.018 0.000 0.988 186 S CB -0.839 62.368 63.200 0.011 0.000 0.838 186 S HN 0.682 nan 8.310 nan 0.000 0.462 187 S N 2.074 117.792 115.700 0.030 0.000 2.474 187 S HA -0.065 4.405 4.470 0.000 0.000 0.235 187 S C 1.839 176.464 174.600 0.041 0.000 0.997 187 S CA 1.019 59.237 58.200 0.030 0.000 0.949 187 S CB -0.566 62.647 63.200 0.021 0.000 0.766 187 S HN 0.595 nan 8.310 nan 0.000 0.517 188 S N 1.307 117.044 115.700 0.060 0.000 2.489 188 S HA 0.207 4.677 4.470 0.000 0.000 0.228 188 S C 0.651 175.313 174.600 0.103 0.000 0.995 188 S CA -0.312 57.935 58.200 0.078 0.000 0.934 188 S CB -0.818 62.452 63.200 0.118 0.000 0.771 188 S HN 0.500 nan 8.310 nan 0.000 0.522 189 L N 1.868 123.165 121.223 0.125 0.000 2.453 189 L HA 0.443 4.783 4.340 0.000 0.000 0.272 189 L C 1.724 178.639 176.870 0.075 0.000 1.182 189 L CA 0.670 55.595 54.840 0.141 0.000 0.858 189 L CB 0.191 42.320 42.059 0.117 0.000 1.120 189 L HN 0.498 nan 8.230 nan 0.000 0.474 190 G N 1.580 110.418 108.800 0.062 0.000 2.454 190 G HA2 -0.345 3.615 3.960 0.000 0.000 0.225 190 G HA3 -0.345 3.615 3.960 0.000 0.000 0.225 190 G C 0.908 175.809 174.900 0.003 0.000 1.138 190 G CA 0.475 45.594 45.100 0.031 0.000 0.667 190 G HN 0.574 nan 8.290 nan 0.000 0.512 191 T N 1.668 116.219 114.554 -0.006 0.000 2.735 191 T HA 0.179 4.529 4.350 0.000 0.000 0.256 191 T C 1.119 175.772 174.700 -0.077 0.000 1.042 191 T CA 1.321 63.404 62.100 -0.028 0.000 1.147 191 T CB -0.088 68.770 68.868 -0.017 0.000 0.865 191 T HN 0.391 nan 8.240 nan 0.000 0.421 192 Q N 1.904 121.627 119.800 -0.129 0.000 2.340 192 Q HA 0.288 4.628 4.340 0.000 0.000 0.249 192 Q C -0.697 175.042 176.000 -0.436 0.000 0.957 192 Q CA 0.432 56.049 55.803 -0.310 0.000 0.882 192 Q CB 1.057 29.529 28.738 -0.443 0.000 1.235 192 Q HN 0.248 nan 8.270 nan 0.000 0.439 193 T N 3.552 117.852 114.554 -0.423 0.000 2.756 193 T HA 0.391 4.741 4.350 0.000 0.000 0.290 193 T C -0.851 173.651 174.700 -0.329 0.000 0.985 193 T CA -0.341 61.594 62.100 -0.275 0.000 0.955 193 T CB 0.034 68.838 68.868 -0.105 0.000 0.930 193 T HN 0.214 nan 8.240 nan 0.000 0.451 194 Y N 3.881 124.252 120.300 0.119 0.000 2.417 194 Y HA 0.518 5.068 4.550 -0.000 0.000 0.336 194 Y C 0.343 176.412 175.900 0.282 0.000 0.961 194 Y CA -1.741 56.487 58.100 0.214 0.000 1.215 194 Y CB -0.005 38.561 38.460 0.176 0.000 1.120 194 Y HN 0.589 nan 8.280 nan 0.000 0.499 195 I N 1.167 121.955 120.570 0.363 0.000 2.493 195 I HA 0.744 4.914 4.170 0.000 0.000 0.298 195 I C -0.349 175.807 176.117 0.065 0.000 0.998 195 I CA -1.192 60.224 61.300 0.193 0.000 1.137 195 I CB 1.432 39.478 38.000 0.077 0.000 1.310 195 I HN 0.574 nan 8.210 nan 0.000 0.445 196 c N 4.195 122.626 118.600 -0.282 0.000 2.322 196 c HA 0.664 5.234 4.570 0.000 0.000 0.324 196 c C -0.588 173.216 174.090 -0.477 0.000 1.284 196 c CA -0.498 55.310 56.329 -0.868 0.000 1.606 196 c CB -0.179 41.413 42.510 -1.532 0.000 2.251 196 c HN 0.868 nan 8.230 nan 0.000 0.502 197 N N 3.432 121.877 118.700 -0.425 0.000 2.589 197 N HA 0.473 5.213 4.740 0.000 0.000 0.232 197 N C -0.554 174.818 175.510 -0.231 0.000 1.015 197 N CA -0.291 52.614 53.050 -0.241 0.000 0.931 197 N CB 1.478 39.874 38.487 -0.153 0.000 1.150 197 N HN 0.657 nan 8.380 nan 0.000 0.512 198 V N 1.956 121.750 119.914 -0.200 0.000 2.509 198 V HA 0.412 4.532 4.120 0.000 0.000 0.284 198 V C 0.048 176.070 176.094 -0.120 0.000 1.047 198 V CA -0.626 61.575 62.300 -0.166 0.000 0.952 198 V CB 1.281 33.007 31.823 -0.162 0.000 0.988 198 V HN 0.636 nan 8.190 nan 0.000 0.469 199 N N 2.279 120.914 118.700 -0.108 0.000 2.480 199 N HA 0.258 4.998 4.740 0.000 0.000 0.289 199 N C -1.408 174.057 175.510 -0.074 0.000 1.073 199 N CA -0.526 52.477 53.050 -0.079 0.000 0.885 199 N CB 1.414 39.854 38.487 -0.078 0.000 1.421 199 N HN 0.861 nan 8.380 nan 0.000 0.503 200 H N 2.489 121.466 119.070 -0.154 0.000 2.691 200 H HA 0.358 4.914 4.556 0.000 0.000 0.281 200 H C 0.621 175.886 175.328 -0.104 0.000 1.121 200 H CA -0.312 55.633 56.048 -0.171 0.000 1.254 200 H CB 0.866 30.508 29.762 -0.200 0.000 1.390 200 H HN 0.443 nan 8.280 nan 0.000 0.491 201 K N 3.836 124.060 120.400 -0.294 0.000 2.057 201 K HA -0.057 4.263 4.320 0.000 0.000 0.207 201 K C -0.916 175.588 176.600 -0.160 0.000 1.049 201 K CA 1.403 57.579 56.287 -0.184 0.000 0.931 201 K CB -0.583 31.817 32.500 -0.167 0.000 0.714 201 K HN 0.505 nan 8.250 nan 0.000 0.440 202 P HA -0.047 nan 4.420 nan 0.000 0.242 202 P C 0.044 177.380 177.300 0.060 0.000 1.197 202 P CA 1.075 64.109 63.100 -0.110 0.000 0.765 202 P CB 0.235 31.846 31.700 -0.148 0.000 0.936 203 S N -2.150 113.654 115.700 0.173 0.000 2.952 203 S HA 0.144 4.614 4.470 0.000 0.000 0.251 203 S C 0.412 175.075 174.600 0.105 0.000 1.021 203 S CA -0.544 57.761 58.200 0.175 0.000 1.067 203 S CB -1.018 62.320 63.200 0.229 0.000 1.002 203 S HN -0.115 nan 8.310 nan 0.000 0.574 204 N N 2.415 121.151 118.700 0.060 0.000 2.708 204 N HA -0.124 4.616 4.740 0.000 0.000 0.251 204 N C -0.674 174.851 175.510 0.025 0.000 1.017 204 N CA 1.704 54.769 53.050 0.025 0.000 0.742 204 N CB -1.821 36.674 38.487 0.013 0.000 0.943 204 N HN 0.855 nan 8.380 nan 0.000 0.539 205 T N -1.284 113.297 114.554 0.044 0.000 2.743 205 T HA 0.405 4.755 4.350 0.000 0.000 0.292 205 T C 0.249 174.945 174.700 -0.007 0.000 0.972 205 T CA -0.678 61.431 62.100 0.014 0.000 0.967 205 T CB 2.425 71.296 68.868 0.006 0.000 0.926 205 T HN -0.061 nan 8.240 nan 0.000 0.459 206 K N 3.217 123.602 120.400 -0.024 0.000 2.425 206 K HA 0.539 4.859 4.320 0.000 0.000 0.259 206 K C -1.222 175.348 176.600 -0.050 0.000 0.978 206 K CA -0.612 55.651 56.287 -0.040 0.000 0.883 206 K CB 2.088 34.567 32.500 -0.034 0.000 1.110 206 K HN 0.492 nan 8.250 nan 0.000 0.436 207 V N 2.659 122.531 119.914 -0.070 0.000 2.604 207 V HA 0.315 4.435 4.120 0.000 0.000 0.305 207 V C -0.619 175.420 176.094 -0.092 0.000 1.043 207 V CA -0.925 61.328 62.300 -0.079 0.000 0.888 207 V CB 2.071 33.835 31.823 -0.098 0.000 0.995 207 V HN 0.569 nan 8.190 nan 0.000 0.429 208 D N 3.228 123.582 120.400 -0.075 0.000 2.434 208 D HA 0.265 4.905 4.640 0.000 0.000 0.275 208 D C -0.260 176.004 176.300 -0.060 0.000 1.172 208 D CA -0.493 53.460 54.000 -0.078 0.000 0.916 208 D CB 1.676 42.444 40.800 -0.053 0.000 1.041 208 D HN 0.401 nan 8.370 nan 0.000 0.501 209 K N 1.391 121.744 120.400 -0.080 0.000 2.297 209 K HA 0.137 4.457 4.320 0.000 0.000 0.286 209 K C 0.042 176.644 176.600 0.003 0.000 1.053 209 K CA -0.529 55.735 56.287 -0.037 0.000 0.940 209 K CB 0.963 33.435 32.500 -0.046 0.000 1.019 209 K HN -0.025 nan 8.250 nan 0.000 0.475 210 K N 3.747 124.173 120.400 0.043 0.000 2.297 210 K HA 0.193 4.513 4.320 0.000 0.000 0.286 210 K C -1.127 175.552 176.600 0.132 0.000 1.053 210 K CA -0.577 55.764 56.287 0.090 0.000 0.940 210 K CB 0.766 33.308 32.500 0.071 0.000 1.019 210 K HN 0.365 nan 8.250 nan 0.000 0.475 211 V N 5.584 125.624 119.914 0.210 0.000 2.370 211 V HA 0.248 4.368 4.120 0.000 0.000 0.283 211 V C -0.341 175.883 176.094 0.216 0.000 1.023 211 V CA -0.515 61.924 62.300 0.232 0.000 0.857 211 V CB 1.025 33.049 31.823 0.335 0.000 0.985 211 V HN 0.925 nan 8.190 nan 0.000 0.443 212 E N 5.395 125.689 120.200 0.157 0.000 2.393 212 E HA 0.683 5.033 4.350 0.000 0.000 0.273 212 E C -3.094 173.570 176.600 0.106 0.000 0.918 212 E CA -2.537 53.944 56.400 0.134 0.000 0.773 212 E CB 2.061 31.822 29.700 0.101 0.000 1.275 212 E HN 0.371 nan 8.360 nan 0.000 0.451 213 P HA 0.100 nan 4.420 nan 0.000 0.276 213 P C -0.888 176.447 177.300 0.057 0.000 1.243 213 P CA -0.286 62.855 63.100 0.069 0.000 0.768 213 P CB 0.560 32.297 31.700 0.061 0.000 0.856 214 K N 2.533 122.964 120.400 0.052 0.000 2.379 214 K HA 0.039 4.359 4.320 0.000 0.000 0.284 214 K C 1.411 178.033 176.600 0.035 0.000 1.044 214 K CA 0.239 56.553 56.287 0.044 0.000 0.974 214 K CB 0.544 33.069 32.500 0.041 0.000 0.962 214 K HN 0.624 nan 8.250 nan 0.000 0.474 215 S N 3.034 118.754 115.700 0.032 0.000 2.411 215 S HA -0.337 4.133 4.470 0.000 0.000 0.293 215 S C 1.121 175.735 174.600 0.023 0.000 1.146 215 S CA 1.472 59.688 58.200 0.027 0.000 1.337 215 S CB -1.200 62.014 63.200 0.023 0.000 1.258 215 S HN 0.883 nan 8.310 nan 0.000 0.453 216 C N 0.000 119.312 119.300 0.020 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 0.017 0.000 1.963 216 C CB 0.000 27.749 27.740 0.015 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568