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 1ws4_1_E DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.945 174.900 0.075 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 2 K N 0.487 120.948 120.400 0.101 0.000 2.285 2 K HA 0.627 4.947 4.320 -0.000 0.000 0.286 2 K C 0.539 177.207 176.600 0.114 0.000 1.072 2 K CA -0.144 56.246 56.287 0.172 0.000 0.913 2 K CB 0.798 33.465 32.500 0.278 0.000 1.067 2 K HN 0.790 nan 8.250 nan 0.000 0.479 3 A N 4.208 127.086 122.820 0.097 0.000 2.386 3 A HA 0.433 4.753 4.320 -0.000 0.000 0.248 3 A C -0.505 177.163 177.584 0.140 0.000 1.082 3 A CA -0.324 51.740 52.037 0.046 0.000 0.789 3 A CB -0.097 18.934 19.000 0.053 0.000 1.025 3 A HN 0.737 nan 8.150 nan 0.000 0.490 4 F N -0.660 119.256 119.950 -0.058 0.000 2.626 4 F HA 0.773 5.300 4.527 -0.000 0.000 0.311 4 F C -1.117 174.686 175.800 0.004 0.000 1.088 4 F CA -1.288 56.662 58.000 -0.084 0.000 0.949 4 F CB 1.994 40.702 39.000 -0.486 0.000 1.322 4 F HN 0.390 nan 8.300 nan 0.000 0.461 5 D N 1.654 122.194 120.400 0.232 0.000 2.319 5 D HA 0.202 4.842 4.640 -0.000 0.000 0.237 5 D C -0.398 176.116 176.300 0.357 0.000 1.353 5 D CA -0.225 53.905 54.000 0.217 0.000 0.992 5 D CB 1.060 41.952 40.800 0.153 0.000 1.368 5 D HN 0.591 nan 8.370 nan 0.000 0.564 6 D N 2.034 122.736 120.400 0.504 0.000 2.178 6 D HA 0.173 4.813 4.640 -0.000 0.000 0.202 6 D C 1.363 177.771 176.300 0.179 0.000 0.974 6 D CA 1.682 55.972 54.000 0.483 0.000 0.841 6 D CB 0.037 41.250 40.800 0.688 0.000 0.953 6 D HN 0.757 nan 8.370 nan 0.000 0.478 7 G N -0.142 108.603 108.800 -0.092 0.000 2.660 7 G HA2 0.139 4.099 3.960 -0.000 0.000 0.247 7 G HA3 0.139 4.099 3.960 -0.000 0.000 0.247 7 G C -0.634 173.606 174.900 -1.099 0.000 1.328 7 G CA -0.317 44.411 45.100 -0.620 0.000 0.884 7 G HN 0.511 nan 8.290 nan 0.000 0.531 8 A N -0.697 121.445 122.820 -1.131 0.000 2.324 8 A HA 0.951 5.271 4.320 -0.000 0.000 0.330 8 A C -0.467 176.572 177.584 -0.907 0.000 1.165 8 A CA -0.172 51.360 52.037 -0.842 0.000 0.813 8 A CB 0.825 19.510 19.000 -0.524 0.000 1.197 8 A HN 1.244 nan 8.150 nan 0.000 0.484 9 F N -0.528 119.184 119.950 -0.396 0.000 2.900 9 F HA 0.505 5.032 4.527 -0.000 0.000 0.375 9 F C 1.785 177.513 175.800 -0.120 0.000 1.258 9 F CA 0.326 58.152 58.000 -0.290 0.000 1.094 9 F CB 1.077 39.867 39.000 -0.351 0.000 1.505 9 F HN 0.511 nan 8.300 nan 0.000 0.510 10 T N -2.151 112.509 114.554 0.176 0.000 3.069 10 T HA 0.624 4.974 4.350 -0.000 0.000 0.252 10 T C 0.327 175.143 174.700 0.193 0.000 1.053 10 T CA 0.290 62.473 62.100 0.138 0.000 0.964 10 T CB -0.143 68.800 68.868 0.125 0.000 1.005 10 T HN 0.951 nan 8.240 nan 0.000 0.532 11 G N 0.481 109.399 108.800 0.198 0.000 2.320 11 G HA2 0.504 4.464 3.960 -0.000 0.000 0.296 11 G HA3 0.504 4.464 3.960 -0.000 0.000 0.296 11 G C -2.212 172.748 174.900 0.100 0.000 1.306 11 G CA -1.078 44.143 45.100 0.202 0.000 0.836 11 G HN 0.307 nan 8.290 nan 0.000 0.517 12 I N 0.147 120.748 120.570 0.051 0.000 2.498 12 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 12 I C 0.917 176.917 176.117 -0.194 0.000 1.032 12 I CA -0.800 60.468 61.300 -0.054 0.000 1.073 12 I CB 2.576 40.620 38.000 0.073 0.000 1.251 12 I HN 0.613 nan 8.210 nan 0.000 0.426 13 R N 2.439 122.751 120.500 -0.313 0.000 2.164 13 R HA 0.262 4.602 4.340 -0.000 0.000 0.198 13 R C 0.158 176.331 176.300 -0.212 0.000 1.028 13 R CA 0.286 56.229 56.100 -0.261 0.000 1.083 13 R CB 0.773 30.884 30.300 -0.315 0.000 1.026 13 R HN 0.608 nan 8.270 nan 0.000 0.514 14 E N 0.401 120.421 120.200 -0.299 0.000 2.352 14 E HA 0.316 4.666 4.350 -0.000 0.000 0.280 14 E C -1.671 174.663 176.600 -0.444 0.000 0.930 14 E CA -0.662 55.543 56.400 -0.325 0.000 0.765 14 E CB 1.694 31.234 29.700 -0.268 0.000 1.219 14 E HN -0.120 nan 8.360 nan 0.000 0.434 15 I N 3.093 123.371 120.570 -0.488 0.000 2.436 15 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 15 I C -0.718 175.079 176.117 -0.534 0.000 1.010 15 I CA -0.591 60.332 61.300 -0.628 0.000 1.098 15 I CB 1.752 39.290 38.000 -0.770 0.000 1.266 15 I HN 0.335 nan 8.210 nan 0.000 0.434 16 N N 7.051 125.411 118.700 -0.568 0.000 2.443 16 N HA 0.705 5.445 4.740 -0.000 0.000 0.269 16 N C -1.204 174.057 175.510 -0.416 0.000 0.985 16 N CA -0.488 52.312 53.050 -0.417 0.000 0.921 16 N CB 2.328 40.608 38.487 -0.344 0.000 1.195 16 N HN 0.434 nan 8.380 nan 0.000 0.492 17 L N -0.580 120.479 121.223 -0.273 0.000 2.341 17 L HA 0.853 5.193 4.340 -0.000 0.000 0.254 17 L C -0.091 176.741 176.870 -0.063 0.000 1.040 17 L CA -0.956 53.804 54.840 -0.133 0.000 0.837 17 L CB 1.519 43.593 42.059 0.026 0.000 1.425 17 L HN 0.409 nan 8.230 nan 0.000 0.414 18 S N -0.436 115.255 115.700 -0.014 0.000 2.569 18 S HA 0.923 5.393 4.470 -0.000 0.000 0.280 18 S C -1.126 173.569 174.600 0.158 0.000 1.111 18 S CA -0.443 57.783 58.200 0.043 0.000 0.887 18 S CB 1.616 64.795 63.200 -0.034 0.000 1.095 18 S HN 1.363 nan 8.310 nan 0.000 0.476 19 Y N -0.451 119.951 120.300 0.170 0.000 2.689 19 Y HA 0.768 5.318 4.550 -0.000 0.000 0.333 19 Y C -1.308 174.865 175.900 0.453 0.000 1.190 19 Y CA -1.206 57.071 58.100 0.295 0.000 1.063 19 Y CB 1.098 39.682 38.460 0.208 0.000 1.294 19 Y HN 0.755 nan 8.280 nan 0.000 0.466 20 N N 1.041 119.998 118.700 0.428 0.000 2.430 20 N HA 0.221 4.961 4.740 -0.000 0.000 0.290 20 N C -0.671 174.988 175.510 0.248 0.000 1.063 20 N CA -0.569 52.590 53.050 0.181 0.000 0.883 20 N CB 2.120 40.693 38.487 0.142 0.000 1.465 20 N HN 0.884 nan 8.380 nan 0.000 0.493 21 K N 1.245 121.768 120.400 0.205 0.000 2.585 21 K HA -0.035 4.285 4.320 -0.000 0.000 0.194 21 K C 0.382 177.040 176.600 0.097 0.000 1.037 21 K CA 0.964 57.373 56.287 0.203 0.000 0.964 21 K CB 0.427 33.034 32.500 0.177 0.000 0.787 21 K HN 0.594 nan 8.250 nan 0.000 0.488 22 E N -0.747 119.494 120.200 0.068 0.000 2.490 22 E HA -0.011 4.339 4.350 -0.000 0.000 0.209 22 E C 1.087 177.677 176.600 -0.016 0.000 0.971 22 E CA 0.612 57.026 56.400 0.023 0.000 0.988 22 E CB 0.950 30.663 29.700 0.021 0.000 1.029 22 E HN 0.348 nan 8.360 nan 0.000 0.496 23 T N -1.638 112.907 114.554 -0.015 0.000 2.964 23 T HA 0.690 5.040 4.350 -0.000 0.000 0.161 23 T C 0.578 175.131 174.700 -0.244 0.000 0.859 23 T CA 0.249 62.221 62.100 -0.213 0.000 1.015 23 T CB 0.587 69.337 68.868 -0.196 0.000 2.138 23 T HN 0.067 nan 8.240 nan 0.000 0.367 24 A N -0.141 122.585 122.820 -0.156 0.000 2.594 24 A HA 0.721 5.041 4.320 -0.000 0.000 0.307 24 A C -1.432 176.324 177.584 0.285 0.000 1.203 24 A CA -1.017 51.020 52.037 -0.001 0.000 0.644 24 A CB -0.091 18.801 19.000 -0.179 0.000 1.349 24 A HN 0.626 nan 8.150 nan 0.000 0.510 25 I N 0.979 121.684 120.570 0.225 0.000 2.634 25 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 25 I C 1.354 177.501 176.117 0.050 0.000 1.124 25 I CA 0.816 62.222 61.300 0.176 0.000 1.417 25 I CB 1.239 39.301 38.000 0.105 0.000 1.396 25 I HN 0.827 nan 8.210 nan 0.000 0.571 26 G N 4.734 113.321 108.800 -0.356 0.000 2.534 26 G HA2 0.095 4.055 3.960 -0.000 0.000 0.224 26 G HA3 0.095 4.055 3.960 -0.000 0.000 0.224 26 G C 0.015 174.619 174.900 -0.493 0.000 1.822 26 G CA -0.143 44.405 45.100 -0.920 0.000 0.805 26 G HN 0.543 nan 8.290 nan 0.000 0.649 27 D N -0.139 119.988 120.400 -0.454 0.000 2.329 27 D HA 0.477 5.117 4.640 -0.000 0.000 0.246 27 D C -1.486 174.785 176.300 -0.047 0.000 1.111 27 D CA 0.316 54.188 54.000 -0.213 0.000 0.941 27 D CB 2.258 42.942 40.800 -0.195 0.000 1.169 27 D HN 0.030 nan 8.370 nan 0.000 0.441 28 F N 1.017 120.822 119.950 -0.242 0.000 2.630 28 F HA 0.172 4.699 4.527 -0.000 0.000 0.325 28 F C -1.247 174.398 175.800 -0.259 0.000 1.184 28 F CA -0.497 57.356 58.000 -0.244 0.000 1.011 28 F CB 1.617 40.479 39.000 -0.230 0.000 1.268 28 F HN 0.034 nan 8.300 nan 0.000 0.480 29 Q N 5.222 124.576 119.800 -0.743 0.000 2.340 29 Q HA 0.681 5.021 4.340 -0.000 0.000 0.276 29 Q C -2.226 173.317 176.000 -0.762 0.000 1.048 29 Q CA -0.628 54.816 55.803 -0.598 0.000 0.832 29 Q CB 2.882 31.360 28.738 -0.433 0.000 1.373 29 Q HN 0.563 nan 8.270 nan 0.000 0.409 30 V N 2.334 121.880 119.914 -0.614 0.000 2.656 30 V HA 0.515 4.635 4.120 -0.000 0.000 0.307 30 V C -0.408 175.271 176.094 -0.692 0.000 1.051 30 V CA -0.813 61.030 62.300 -0.760 0.000 0.893 30 V CB 2.166 33.409 31.823 -0.966 0.000 0.999 30 V HN 0.584 nan 8.190 nan 0.000 0.426 31 V N 4.946 124.490 119.914 -0.618 0.000 2.333 31 V HA 0.427 4.547 4.120 -0.000 0.000 0.274 31 V C -0.656 175.135 176.094 -0.506 0.000 1.028 31 V CA -0.496 61.539 62.300 -0.441 0.000 0.851 31 V CB 0.495 32.128 31.823 -0.316 0.000 1.000 31 V HN 0.720 nan 8.190 nan 0.000 0.456 32 Y N 2.083 122.195 120.300 -0.312 0.000 2.458 32 Y HA 0.468 5.018 4.550 -0.000 0.000 0.322 32 Y C 0.454 176.172 175.900 -0.303 0.000 1.259 32 Y CA -0.699 57.179 58.100 -0.370 0.000 1.302 32 Y CB 0.919 38.911 38.460 -0.780 0.000 1.314 32 Y HN 0.618 nan 8.280 nan 0.000 0.509 33 D N 0.752 121.078 120.400 -0.123 0.000 2.168 33 D HA 0.390 5.030 4.640 -0.000 0.000 0.246 33 D C -1.714 174.622 176.300 0.060 0.000 1.050 33 D CA -0.429 53.454 54.000 -0.196 0.000 0.857 33 D CB 1.063 41.516 40.800 -0.579 0.000 1.169 33 D HN 0.338 nan 8.370 nan 0.000 0.453 34 L N 3.930 125.220 121.223 0.112 0.000 2.417 34 L HA 0.441 4.781 4.340 -0.000 0.000 0.259 34 L C -0.703 176.237 176.870 0.117 0.000 1.023 34 L CA -0.285 54.652 54.840 0.163 0.000 0.901 34 L CB -0.121 42.066 42.059 0.214 0.000 1.227 34 L HN 0.708 nan 8.230 nan 0.000 0.454 35 N N 3.855 122.620 118.700 0.108 0.000 2.727 35 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 35 N C 0.949 176.528 175.510 0.114 0.000 1.048 35 N CA 0.847 53.956 53.050 0.098 0.000 0.714 35 N CB -1.030 37.496 38.487 0.065 0.000 0.959 35 N HN 1.168 nan 8.380 nan 0.000 0.544 36 G N -2.430 106.464 108.800 0.157 0.000 2.213 36 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.236 36 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.236 36 G C 0.025 175.007 174.900 0.136 0.000 0.991 36 G CA 0.295 45.500 45.100 0.176 0.000 0.629 36 G HN 0.495 nan 8.290 nan 0.000 0.517 37 S N 1.581 117.342 115.700 0.101 0.000 2.532 37 S HA 0.694 5.164 4.470 -0.000 0.000 0.301 37 S C -2.722 171.910 174.600 0.053 0.000 1.083 37 S CA -1.080 57.165 58.200 0.075 0.000 1.025 37 S CB 2.675 65.923 63.200 0.080 0.000 1.056 37 S HN 0.124 nan 8.310 nan 0.000 0.494 38 P HA 0.216 nan 4.420 nan 0.000 0.271 38 P C -1.460 175.864 177.300 0.038 0.000 1.216 38 P CA -0.043 63.042 63.100 -0.026 0.000 0.776 38 P CB 0.185 31.849 31.700 -0.061 0.000 0.881 39 Y N 3.199 123.441 120.300 -0.098 0.000 2.327 39 Y HA 0.365 4.915 4.550 -0.000 0.000 0.325 39 Y C -0.962 174.863 175.900 -0.125 0.000 0.999 39 Y CA -0.983 57.075 58.100 -0.071 0.000 1.195 39 Y CB 1.159 39.605 38.460 -0.024 0.000 1.132 39 Y HN 0.019 nan 8.280 nan 0.000 0.455 40 V N 6.831 126.496 119.914 -0.415 0.000 2.415 40 V HA 0.343 4.463 4.120 -0.000 0.000 0.267 40 V C 0.983 176.927 176.094 -0.250 0.000 1.042 40 V CA 0.162 62.279 62.300 -0.304 0.000 1.000 40 V CB 0.256 31.907 31.823 -0.287 0.000 1.015 40 V HN 0.969 nan 8.190 nan 0.000 0.478 41 G N 4.061 112.831 108.800 -0.049 0.000 2.569 41 G HA2 0.312 4.272 3.960 -0.000 0.000 0.249 41 G HA3 0.312 4.272 3.960 -0.000 0.000 0.249 41 G C -0.140 174.711 174.900 -0.082 0.000 1.216 41 G CA -0.487 44.685 45.100 0.120 0.000 0.845 41 G HN 0.713 nan 8.290 nan 0.000 0.568 42 Q N -0.190 119.570 119.800 -0.067 0.000 2.395 42 Q HA -0.004 4.336 4.340 -0.000 0.000 0.271 42 Q C 0.027 175.669 176.000 -0.596 0.000 1.026 42 Q CA -0.078 55.570 55.803 -0.260 0.000 0.900 42 Q CB 0.536 29.173 28.738 -0.169 0.000 1.266 42 Q HN 0.533 nan 8.270 nan 0.000 0.430 43 N N 1.590 120.011 118.700 -0.465 0.000 2.422 43 N HA 0.013 4.753 4.740 -0.000 0.000 0.264 43 N C -1.384 173.817 175.510 -0.515 0.000 1.063 43 N CA -0.042 52.731 53.050 -0.462 0.000 0.959 43 N CB 0.559 38.885 38.487 -0.267 0.000 1.087 43 N HN 0.393 nan 8.380 nan 0.000 0.483 44 H N 3.290 122.215 119.070 -0.242 0.000 2.641 44 H HA 0.290 4.846 4.556 -0.000 0.000 0.295 44 H C -0.190 175.013 175.328 -0.208 0.000 1.070 44 H CA -0.255 55.627 56.048 -0.277 0.000 1.257 44 H CB 0.536 29.913 29.762 -0.642 0.000 1.393 44 H HN 0.398 nan 8.280 nan 0.000 0.464 45 K N 1.350 121.718 120.400 -0.053 0.000 2.156 45 K HA 0.317 4.637 4.320 -0.000 0.000 0.250 45 K C 0.487 177.035 176.600 -0.085 0.000 0.955 45 K CA -0.790 55.452 56.287 -0.074 0.000 0.855 45 K CB 2.355 34.830 32.500 -0.042 0.000 1.101 45 K HN 0.370 nan 8.250 nan 0.000 0.434 46 S N 0.670 116.281 115.700 -0.148 0.000 2.584 46 S HA 0.068 4.538 4.470 -0.000 0.000 0.270 46 S C 0.709 175.302 174.600 -0.012 0.000 1.346 46 S CA -0.430 57.650 58.200 -0.200 0.000 1.018 46 S CB 0.169 63.251 63.200 -0.197 0.000 0.899 46 S HN 0.453 nan 8.310 nan 0.000 0.542 47 F N 2.034 121.923 119.950 -0.101 0.000 2.604 47 F HA 0.232 4.759 4.527 0.000 0.000 0.298 47 F C 0.978 176.637 175.800 -0.235 0.000 1.131 47 F CA -0.176 57.753 58.000 -0.119 0.000 1.457 47 F CB -1.027 37.954 39.000 -0.031 0.000 1.095 47 F HN 0.504 nan 8.300 nan 0.000 0.574 48 I N -3.333 117.166 120.570 -0.119 0.000 3.294 48 I HA 0.719 4.889 4.170 -0.000 0.000 0.311 48 I C 0.139 176.263 176.117 0.012 0.000 1.111 48 I CA -0.895 60.291 61.300 -0.190 0.000 0.976 48 I CB 1.905 39.604 38.000 -0.501 0.000 1.260 48 I HN -0.154 nan 8.210 nan 0.000 0.474 49 T N -2.654 111.848 114.554 -0.087 0.000 2.807 49 T HA 0.732 5.082 4.350 -0.000 0.000 0.277 49 T C 0.565 175.085 174.700 -0.300 0.000 1.006 49 T CA -0.334 61.736 62.100 -0.050 0.000 1.006 49 T CB 1.099 69.943 68.868 -0.040 0.000 1.274 49 T HN 1.887 nan 8.240 nan 0.000 0.569 50 G N -0.195 108.467 108.800 -0.230 0.000 2.138 50 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.193 50 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.193 50 G C -0.304 174.359 174.900 -0.395 0.000 0.998 50 G CA -0.465 44.447 45.100 -0.313 0.000 0.668 50 G HN 0.641 nan 8.290 nan 0.000 0.516 51 F N 0.997 120.909 119.950 -0.063 0.000 2.403 51 F HA 0.644 5.171 4.527 -0.000 0.000 0.326 51 F C 1.059 176.757 175.800 -0.171 0.000 1.081 51 F CA -0.359 57.581 58.000 -0.101 0.000 1.041 51 F CB 1.487 40.458 39.000 -0.049 0.000 1.234 51 F HN -0.082 nan 8.300 nan 0.000 0.503 52 T N 3.840 118.319 114.554 -0.124 0.000 2.733 52 T HA 0.320 4.670 4.350 -0.000 0.000 0.294 52 T C -2.552 172.073 174.700 -0.126 0.000 0.956 52 T CA -1.345 60.614 62.100 -0.234 0.000 0.987 52 T CB 0.880 69.431 68.868 -0.529 0.000 0.920 52 T HN 0.135 nan 8.240 nan 0.000 0.470 53 P HA 0.393 nan 4.420 nan 0.000 0.275 53 P C -1.064 176.226 177.300 -0.017 0.000 1.227 53 P CA -0.437 62.645 63.100 -0.030 0.000 0.781 53 P CB 0.747 32.422 31.700 -0.042 0.000 0.906 54 V N 3.032 122.906 119.914 -0.067 0.000 2.686 54 V HA 0.420 4.540 4.120 -0.000 0.000 0.306 54 V C -0.243 175.738 176.094 -0.189 0.000 1.065 54 V CA -0.618 61.600 62.300 -0.136 0.000 0.894 54 V CB 2.115 33.720 31.823 -0.363 0.000 1.004 54 V HN 0.419 nan 8.190 nan 0.000 0.424 55 K N 4.770 125.084 120.400 -0.143 0.000 2.358 55 K HA 0.685 5.005 4.320 -0.000 0.000 0.260 55 K C -1.413 175.100 176.600 -0.145 0.000 0.956 55 K CA -0.596 55.593 56.287 -0.162 0.000 0.834 55 K CB 1.409 33.837 32.500 -0.119 0.000 1.102 55 K HN 0.687 nan 8.250 nan 0.000 0.431 56 I N 3.592 124.019 120.570 -0.239 0.000 2.371 56 I HA 0.142 4.312 4.170 -0.000 0.000 0.282 56 I C -0.581 175.349 176.117 -0.313 0.000 1.031 56 I CA -0.551 60.569 61.300 -0.300 0.000 1.180 56 I CB 1.763 39.472 38.000 -0.485 0.000 1.336 56 I HN 0.478 nan 8.210 nan 0.000 0.467 57 S N 7.371 122.960 115.700 -0.185 0.000 2.410 57 S HA 0.510 4.979 4.470 -0.000 0.000 0.304 57 S C -0.006 174.537 174.600 -0.095 0.000 1.095 57 S CA -0.594 57.528 58.200 -0.132 0.000 1.089 57 S CB 0.507 63.672 63.200 -0.059 0.000 0.968 57 S HN 0.370 nan 8.310 nan 0.000 0.480 58 L N 2.345 123.503 121.223 -0.108 0.000 2.375 58 L HA 0.347 4.687 4.340 -0.000 0.000 0.271 58 L C 0.590 177.507 176.870 0.077 0.000 1.107 58 L CA -0.698 54.131 54.840 -0.018 0.000 0.806 58 L CB 0.500 42.554 42.059 -0.009 0.000 1.146 58 L HN 0.453 nan 8.230 nan 0.000 0.447 59 D N 2.064 122.527 120.400 0.105 0.000 2.713 59 D HA 0.060 4.699 4.640 -0.000 0.000 0.229 59 D C -0.257 176.131 176.300 0.146 0.000 1.136 59 D CA -0.333 53.732 54.000 0.109 0.000 1.010 59 D CB -0.343 40.504 40.800 0.077 0.000 1.084 59 D HN 0.169 nan 8.370 nan 0.000 0.495 60 F N 2.678 122.650 119.950 0.036 0.000 2.572 60 F HA 0.210 4.737 4.527 -0.000 0.000 0.370 60 F C -1.150 174.684 175.800 0.057 0.000 1.103 60 F CA -1.438 56.597 58.000 0.058 0.000 1.286 60 F CB 0.964 39.989 39.000 0.041 0.000 1.105 60 F HN 0.227 nan 8.300 nan 0.000 0.583 61 P HA 0.045 nan 4.420 nan 0.000 0.275 61 P C 0.815 177.990 177.300 -0.208 0.000 1.310 61 P CA 0.598 63.135 63.100 -0.938 0.000 0.904 61 P CB 0.188 31.104 31.700 -1.308 0.000 1.381 62 S N -0.520 115.134 115.700 -0.077 0.000 2.423 62 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 62 S C 0.906 175.556 174.600 0.083 0.000 1.014 62 S CA 0.306 58.526 58.200 0.034 0.000 0.965 62 S CB -0.554 62.652 63.200 0.010 0.000 0.785 62 S HN 0.332 nan 8.310 nan 0.000 0.495 63 E N 0.308 120.556 120.200 0.080 0.000 2.166 63 E HA 0.505 4.855 4.350 -0.000 0.000 0.275 63 E C -1.322 175.367 176.600 0.149 0.000 0.941 63 E CA -1.099 55.315 56.400 0.024 0.000 0.784 63 E CB 0.881 30.617 29.700 0.060 0.000 1.115 63 E HN 0.556 nan 8.360 nan 0.000 0.399 64 Y N 1.991 122.367 120.300 0.127 0.000 2.571 64 Y HA 0.439 4.989 4.550 -0.000 0.000 0.341 64 Y C -0.900 175.097 175.900 0.161 0.000 1.076 64 Y CA -1.618 56.572 58.100 0.150 0.000 1.029 64 Y CB 0.460 39.005 38.460 0.143 0.000 1.308 64 Y HN 0.232 nan 8.280 nan 0.000 0.461 65 I N 3.661 124.446 120.570 0.359 0.000 2.598 65 I HA 0.060 4.230 4.170 -0.000 0.000 0.284 65 I C 0.563 176.894 176.117 0.358 0.000 1.140 65 I CA 0.494 61.989 61.300 0.326 0.000 1.420 65 I CB 0.623 38.846 38.000 0.373 0.000 1.387 65 I HN 0.983 nan 8.210 nan 0.000 0.553 66 M N 3.885 123.642 119.600 0.261 0.000 2.379 66 M HA 0.185 4.665 4.480 -0.000 0.000 0.265 66 M C 0.338 176.755 176.300 0.195 0.000 1.095 66 M CA 0.397 55.839 55.300 0.236 0.000 1.075 66 M CB 0.837 33.533 32.600 0.160 0.000 1.443 66 M HN 0.627 nan 8.290 nan 0.000 0.519 67 E N 0.408 120.729 120.200 0.202 0.000 2.354 67 E HA 0.431 4.781 4.350 -0.000 0.000 0.283 67 E C -1.824 174.887 176.600 0.184 0.000 0.938 67 E CA -0.508 55.991 56.400 0.165 0.000 0.777 67 E CB 2.592 32.351 29.700 0.098 0.000 1.222 67 E HN -0.123 nan 8.360 nan 0.000 0.423 68 V N 3.156 123.176 119.914 0.177 0.000 2.540 68 V HA 0.653 4.772 4.120 -0.000 0.000 0.302 68 V C -0.403 175.698 176.094 0.012 0.000 1.035 68 V CA -0.329 62.052 62.300 0.135 0.000 0.873 68 V CB 1.479 33.517 31.823 0.357 0.000 0.992 68 V HN 0.760 nan 8.190 nan 0.000 0.428 69 S N 2.768 118.331 115.700 -0.229 0.000 2.651 69 S HA 1.036 5.506 4.470 -0.000 0.000 0.279 69 S C -0.317 173.797 174.600 -0.809 0.000 1.148 69 S CA -0.087 57.782 58.200 -0.553 0.000 0.837 69 S CB 2.446 65.417 63.200 -0.381 0.000 1.138 69 S HN 1.503 nan 8.310 nan 0.000 0.478 70 G N -0.353 107.658 108.800 -1.316 0.000 2.348 70 G HA2 0.526 4.486 3.960 -0.000 0.000 0.296 70 G HA3 0.526 4.486 3.960 -0.000 0.000 0.296 70 G C -2.563 171.934 174.900 -0.671 0.000 1.258 70 G CA -0.655 43.984 45.100 -0.767 0.000 0.868 70 G HN 0.694 nan 8.290 nan 0.000 0.488 71 Y N -0.068 120.214 120.300 -0.029 0.000 2.492 71 Y HA 0.646 5.196 4.550 -0.000 0.000 0.346 71 Y C 0.367 176.423 175.900 0.259 0.000 0.997 71 Y CA -0.279 57.893 58.100 0.120 0.000 1.025 71 Y CB 2.870 41.346 38.460 0.028 0.000 1.263 71 Y HN 0.764 nan 8.280 nan 0.000 0.454 72 T N -0.505 114.288 114.554 0.398 0.000 2.908 72 T HA 0.973 5.323 4.350 -0.000 0.000 0.290 72 T C -0.163 174.659 174.700 0.203 0.000 1.034 72 T CA -0.587 61.678 62.100 0.275 0.000 1.010 72 T CB 2.034 71.028 68.868 0.211 0.000 1.068 72 T HN 1.060 nan 8.240 nan 0.000 0.481 73 G N 0.980 109.865 108.800 0.142 0.000 2.441 73 G HA2 0.467 4.427 3.960 -0.000 0.000 0.294 73 G HA3 0.467 4.427 3.960 -0.000 0.000 0.294 73 G C -1.844 173.096 174.900 0.067 0.000 1.393 73 G CA -1.133 44.025 45.100 0.097 0.000 0.796 73 G HN 0.760 nan 8.290 nan 0.000 0.494 74 N N -0.914 117.814 118.700 0.045 0.000 2.472 74 N HA 0.568 5.308 4.740 -0.000 0.000 0.277 74 N C -0.591 174.916 175.510 -0.005 0.000 1.081 74 N CA -0.040 53.034 53.050 0.039 0.000 0.973 74 N CB 1.884 40.389 38.487 0.029 0.000 1.105 74 N HN 0.336 nan 8.380 nan 0.000 0.470 75 V N 1.482 121.396 119.914 0.000 0.000 2.569 75 V HA 0.329 4.449 4.120 -0.000 0.000 0.301 75 V C 0.355 176.507 176.094 0.098 0.000 1.044 75 V CA -0.800 61.439 62.300 -0.101 0.000 0.874 75 V CB 1.407 32.936 31.823 -0.491 0.000 1.002 75 V HN 0.871 nan 8.190 nan 0.000 0.424 76 S N 3.912 119.675 115.700 0.106 0.000 3.587 76 S HA -0.194 4.276 4.470 -0.000 0.000 0.337 76 S C 1.404 175.989 174.600 -0.025 0.000 1.119 76 S CA 1.472 59.779 58.200 0.179 0.000 0.976 76 S CB -1.197 62.293 63.200 0.483 0.000 0.922 76 S HN 2.779 nan 8.310 nan 0.000 0.503 77 G N -1.366 107.387 108.800 -0.078 0.000 2.159 77 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.256 77 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.256 77 G C -0.212 174.508 174.900 -0.301 0.000 0.977 77 G CA 0.500 45.463 45.100 -0.228 0.000 0.652 77 G HN 0.942 nan 8.290 nan 0.000 0.531 78 Y N -0.902 119.458 120.300 0.101 0.000 2.468 78 Y HA 0.617 5.167 4.550 -0.000 0.000 0.342 78 Y C 0.464 176.425 175.900 0.102 0.000 1.021 78 Y CA -1.208 56.964 58.100 0.120 0.000 1.079 78 Y CB 2.111 40.688 38.460 0.194 0.000 1.226 78 Y HN 0.052 nan 8.280 nan 0.000 0.460 79 V N 4.616 124.688 119.914 0.264 0.000 2.406 79 V HA 0.552 4.672 4.120 -0.000 0.000 0.272 79 V C -0.092 176.128 176.094 0.210 0.000 1.043 79 V CA -0.473 61.937 62.300 0.184 0.000 0.915 79 V CB 0.569 32.474 31.823 0.137 0.000 0.988 79 V HN 0.649 nan 8.190 nan 0.000 0.466 80 V N 3.224 123.246 119.914 0.179 0.000 3.167 80 V HA 0.677 4.797 4.120 -0.000 0.000 0.310 80 V C -0.482 175.714 176.094 0.170 0.000 1.207 80 V CA -0.974 61.438 62.300 0.187 0.000 1.059 80 V CB 2.157 34.108 31.823 0.214 0.000 1.079 80 V HN 0.328 nan 8.190 nan 0.000 0.446 81 V N 2.210 122.235 119.914 0.185 0.000 2.389 81 V HA 0.406 4.526 4.120 -0.000 0.000 0.264 81 V C 1.305 177.498 176.094 0.164 0.000 1.049 81 V CA -0.090 62.339 62.300 0.215 0.000 0.932 81 V CB 0.277 32.227 31.823 0.211 0.000 1.011 81 V HN 0.906 nan 8.190 nan 0.000 0.475 82 R N 2.333 122.933 120.500 0.168 0.000 2.223 82 R HA 0.208 4.548 4.340 -0.000 0.000 0.198 82 R C 0.697 177.070 176.300 0.121 0.000 0.984 82 R CA 0.349 56.512 56.100 0.104 0.000 1.018 82 R CB 0.507 30.844 30.300 0.061 0.000 0.945 82 R HN 0.588 nan 8.270 nan 0.000 0.479 83 S N -0.076 115.722 115.700 0.162 0.000 2.550 83 S HA 0.574 5.044 4.470 -0.000 0.000 0.270 83 S C -1.695 172.950 174.600 0.074 0.000 1.145 83 S CA -0.733 57.533 58.200 0.110 0.000 0.852 83 S CB 1.281 64.542 63.200 0.102 0.000 1.119 83 S HN 0.053 nan 8.310 nan 0.000 0.465 84 L N 2.276 123.498 121.223 -0.001 0.000 2.409 84 L HA 0.675 5.015 4.340 -0.000 0.000 0.262 84 L C -0.896 175.842 176.870 -0.219 0.000 0.992 84 L CA -0.566 54.185 54.840 -0.148 0.000 0.817 84 L CB 2.767 44.725 42.059 -0.169 0.000 1.350 84 L HN 0.660 nan 8.230 nan 0.000 0.411 85 T N 1.655 115.965 114.554 -0.406 0.000 2.921 85 T HA 0.603 4.953 4.350 -0.000 0.000 0.297 85 T C -1.151 173.321 174.700 -0.379 0.000 1.013 85 T CA -0.379 61.543 62.100 -0.297 0.000 0.990 85 T CB 1.128 69.869 68.868 -0.211 0.000 1.023 85 T HN 0.109 nan 8.240 nan 0.000 0.447 86 F N 2.421 122.475 119.950 0.174 0.000 2.449 86 F HA 0.535 5.062 4.527 -0.000 0.000 0.342 86 F C 0.389 176.341 175.800 0.254 0.000 1.127 86 F CA -0.963 57.173 58.000 0.227 0.000 0.975 86 F CB 1.634 40.778 39.000 0.239 0.000 1.146 86 F HN 0.231 nan 8.300 nan 0.000 0.444 87 K N 2.888 123.487 120.400 0.332 0.000 2.307 87 K HA 0.544 4.864 4.320 -0.000 0.000 0.263 87 K C -0.175 176.565 176.600 0.233 0.000 0.973 87 K CA -0.377 56.051 56.287 0.235 0.000 0.846 87 K CB 1.155 33.726 32.500 0.119 0.000 1.100 87 K HN 0.794 nan 8.250 nan 0.000 0.438 88 T N -0.278 114.405 114.554 0.216 0.000 2.889 88 T HA 0.186 4.536 4.350 -0.000 0.000 0.278 88 T C 1.083 175.770 174.700 -0.021 0.000 0.995 88 T CA -0.716 61.448 62.100 0.107 0.000 0.966 88 T CB 0.728 69.691 68.868 0.157 0.000 1.237 88 T HN 0.660 nan 8.240 nan 0.000 0.591 89 N N -0.130 118.450 118.700 -0.200 0.000 2.521 89 N HA -0.000 4.740 4.740 -0.000 0.000 0.188 89 N C 0.895 176.342 175.510 -0.105 0.000 1.146 89 N CA 0.314 53.240 53.050 -0.206 0.000 0.893 89 N CB -0.057 38.170 38.487 -0.434 0.000 0.975 89 N HN 0.653 nan 8.380 nan 0.000 0.451 90 K N -0.823 119.544 120.400 -0.055 0.000 2.462 90 K HA 0.219 4.539 4.320 -0.000 0.000 0.201 90 K C 0.307 176.893 176.600 -0.024 0.000 1.268 90 K CA 0.094 56.367 56.287 -0.023 0.000 0.933 90 K CB 1.248 33.750 32.500 0.003 0.000 1.162 90 K HN 0.038 nan 8.250 nan 0.000 0.527 91 K N 0.380 120.774 120.400 -0.010 0.000 2.578 91 K HA 0.251 4.571 4.320 -0.000 0.000 0.287 91 K C -1.636 174.881 176.600 -0.139 0.000 1.010 91 K CA -0.468 55.736 56.287 -0.138 0.000 0.889 91 K CB 2.382 34.696 32.500 -0.311 0.000 1.514 91 K HN -0.214 nan 8.250 nan 0.000 0.424 92 T N 1.998 116.403 114.554 -0.250 0.000 2.770 92 T HA 0.433 4.783 4.350 -0.000 0.000 0.283 92 T C -1.497 173.042 174.700 -0.268 0.000 0.988 92 T CA -0.306 61.717 62.100 -0.128 0.000 0.957 92 T CB 0.159 68.975 68.868 -0.087 0.000 0.930 92 T HN 0.283 nan 8.240 nan 0.000 0.443 93 Y N 2.048 122.401 120.300 0.088 0.000 2.342 93 Y HA 0.622 5.172 4.550 -0.000 0.000 0.338 93 Y C 0.998 176.818 175.900 -0.133 0.000 0.965 93 Y CA -0.146 58.031 58.100 0.127 0.000 1.159 93 Y CB 1.342 40.013 38.460 0.352 0.000 1.157 93 Y HN 1.072 nan 8.280 nan 0.000 0.486 94 G N 3.531 112.014 108.800 -0.529 0.000 2.362 94 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.517 94 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.517 94 G C -3.015 171.576 174.900 -0.515 0.000 1.256 94 G CA -1.382 43.059 45.100 -1.099 0.000 1.027 94 G HN 0.486 nan 8.290 nan 0.000 0.491 95 P HA 0.492 nan 4.420 nan 0.000 0.271 95 P C -1.484 175.457 177.300 -0.598 0.000 1.218 95 P CA 0.098 62.937 63.100 -0.435 0.000 0.780 95 P CB 0.445 32.022 31.700 -0.205 0.000 0.901 96 Y N 0.635 120.793 120.300 -0.235 0.000 2.328 96 Y HA 0.565 5.115 4.550 -0.000 0.000 0.333 96 Y C 1.238 176.846 175.900 -0.487 0.000 0.958 96 Y CA 0.423 58.187 58.100 -0.561 0.000 1.167 96 Y CB 1.564 39.767 38.460 -0.428 0.000 1.151 96 Y HN 0.937 nan 8.280 nan 0.000 0.470 97 G N 0.515 109.055 108.800 -0.433 0.000 2.384 97 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.204 97 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.204 97 G C -1.813 173.103 174.900 0.026 0.000 1.237 97 G CA -0.884 44.233 45.100 0.029 0.000 1.060 97 G HN 0.479 nan 8.290 nan 0.000 0.514 98 V N 1.460 121.392 119.914 0.031 0.000 2.364 98 V HA 0.505 4.625 4.120 -0.000 0.000 0.272 98 V C 1.205 177.201 176.094 -0.164 0.000 1.036 98 V CA 0.464 62.734 62.300 -0.049 0.000 0.880 98 V CB 0.926 32.724 31.823 -0.042 0.000 0.991 98 V HN 1.383 nan 8.190 nan 0.000 0.460 99 T N 0.793 115.175 114.554 -0.286 0.000 4.098 99 T HA 0.319 4.669 4.350 -0.000 0.000 0.291 99 T C 0.161 174.282 174.700 -0.964 0.000 1.440 99 T CA -0.185 61.496 62.100 -0.698 0.000 1.164 99 T CB -0.052 68.535 68.868 -0.468 0.000 1.313 99 T HN 0.545 nan 8.240 nan 0.000 0.951 100 S N 0.571 115.846 115.700 -0.709 0.000 2.540 100 S HA 0.821 5.291 4.470 -0.000 0.000 0.275 100 S C 0.271 174.790 174.600 -0.136 0.000 1.123 100 S CA 0.441 58.399 58.200 -0.403 0.000 0.907 100 S CB 1.180 64.263 63.200 -0.195 0.000 1.081 100 S HN 1.385 nan 8.310 nan 0.000 0.476 101 G N 2.347 111.168 108.800 0.034 0.000 2.317 101 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.196 101 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.196 101 G C -0.815 174.261 174.900 0.293 0.000 1.255 101 G CA -0.152 45.050 45.100 0.169 0.000 1.243 101 G HN 0.998 nan 8.290 nan 0.000 0.535 102 T N 4.533 119.253 114.554 0.276 0.000 2.743 102 T HA 0.653 5.003 4.350 -0.000 0.000 0.292 102 T C -2.247 172.520 174.700 0.111 0.000 0.972 102 T CA -0.530 61.682 62.100 0.186 0.000 0.967 102 T CB 2.103 71.047 68.868 0.126 0.000 0.926 102 T HN 0.555 nan 8.240 nan 0.000 0.459 103 P HA 0.510 nan 4.420 nan 0.000 0.276 103 P C -1.038 176.174 177.300 -0.147 0.000 1.252 103 P CA -0.534 62.238 63.100 -0.546 0.000 0.802 103 P CB 0.670 31.962 31.700 -0.679 0.000 1.035 104 F N -1.132 118.657 119.950 -0.269 0.000 2.654 104 F HA 0.659 5.185 4.527 -0.000 0.000 0.308 104 F C -1.675 174.056 175.800 -0.116 0.000 1.108 104 F CA -1.098 56.822 58.000 -0.133 0.000 0.957 104 F CB 1.376 40.334 39.000 -0.070 0.000 1.309 104 F HN 0.508 nan 8.300 nan 0.000 0.446 105 N N 1.803 120.540 118.700 0.061 0.000 2.446 105 N HA 0.579 5.319 4.740 -0.000 0.000 0.272 105 N C -2.570 173.012 175.510 0.119 0.000 1.127 105 N CA -1.055 51.983 53.050 -0.020 0.000 0.896 105 N CB 2.473 40.893 38.487 -0.110 0.000 1.658 105 N HN 0.953 nan 8.380 nan 0.000 0.483 106 L N 1.771 123.079 121.223 0.142 0.000 2.417 106 L HA 0.660 5.000 4.340 -0.000 0.000 0.259 106 L C -2.913 174.026 176.870 0.114 0.000 1.023 106 L CA -1.650 53.272 54.840 0.135 0.000 0.901 106 L CB 1.104 43.269 42.059 0.175 0.000 1.227 106 L HN 0.535 nan 8.230 nan 0.000 0.454 107 P HA 0.415 nan 4.420 nan 0.000 0.284 107 P C -1.059 176.294 177.300 0.088 0.000 1.253 107 P CA -0.196 62.953 63.100 0.081 0.000 0.800 107 P CB 1.163 32.896 31.700 0.055 0.000 0.961 108 I N 2.021 122.656 120.570 0.108 0.000 2.355 108 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 108 I C 1.433 177.609 176.117 0.098 0.000 0.999 108 I CA 0.025 61.387 61.300 0.103 0.000 1.163 108 I CB 1.345 39.423 38.000 0.130 0.000 1.316 108 I HN 0.420 nan 8.210 nan 0.000 0.454 109 E N 3.820 124.063 120.200 0.072 0.000 2.140 109 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 109 E C 0.073 176.710 176.600 0.063 0.000 0.973 109 E CA 0.567 57.006 56.400 0.065 0.000 0.829 109 E CB 0.404 30.131 29.700 0.046 0.000 0.781 109 E HN 0.598 nan 8.360 nan 0.000 0.466 110 N N -0.736 117.994 118.700 0.049 0.000 2.478 110 N HA 0.436 5.176 4.740 -0.000 0.000 0.291 110 N C -1.068 174.457 175.510 0.024 0.000 1.090 110 N CA 0.505 53.574 53.050 0.032 0.000 0.911 110 N CB 1.956 40.456 38.487 0.021 0.000 1.546 110 N HN 0.251 nan 8.380 nan 0.000 0.500 111 G N 0.854 109.659 108.800 0.007 0.000 2.353 111 G HA2 0.196 4.156 3.960 -0.000 0.000 0.424 111 G HA3 0.196 4.156 3.960 -0.000 0.000 0.424 111 G C -2.190 172.714 174.900 0.007 0.000 1.320 111 G CA -0.842 44.262 45.100 0.007 0.000 0.995 111 G HN 0.537 nan 8.290 nan 0.000 0.580 112 L N -0.711 120.528 121.223 0.026 0.000 2.434 112 L HA 0.625 4.965 4.340 -0.000 0.000 0.260 112 L C -0.585 176.340 176.870 0.092 0.000 0.983 112 L CA -1.065 53.809 54.840 0.057 0.000 0.820 112 L CB 2.214 44.289 42.059 0.026 0.000 1.361 112 L HN 0.516 nan 8.230 nan 0.000 0.410 113 I N 2.135 122.783 120.570 0.131 0.000 2.416 113 I HA 0.125 4.295 4.170 -0.000 0.000 0.288 113 I C 0.808 176.996 176.117 0.117 0.000 1.051 113 I CA 0.119 61.478 61.300 0.099 0.000 1.375 113 I CB 1.355 39.420 38.000 0.110 0.000 1.407 113 I HN 0.398 nan 8.210 nan 0.000 0.516 114 V N 2.696 122.673 119.914 0.105 0.000 3.252 114 V HA 0.837 4.957 4.120 -0.000 0.000 0.320 114 V C 0.357 176.541 176.094 0.150 0.000 1.459 114 V CA 0.161 62.553 62.300 0.153 0.000 1.095 114 V CB -0.214 31.669 31.823 0.100 0.000 0.997 114 V HN 0.853 nan 8.190 nan 0.000 0.469 115 G N -0.266 108.606 108.800 0.119 0.000 2.387 115 G HA2 0.586 4.546 3.960 -0.000 0.000 0.294 115 G HA3 0.586 4.546 3.960 -0.000 0.000 0.294 115 G C -1.922 173.094 174.900 0.194 0.000 1.509 115 G CA -0.579 44.624 45.100 0.172 0.000 0.806 115 G HN 0.098 nan 8.290 nan 0.000 0.546 116 F N 0.176 120.534 119.950 0.680 0.000 2.599 116 F HA 0.787 5.314 4.527 -0.000 0.000 0.311 116 F C 0.279 176.420 175.800 0.568 0.000 1.076 116 F CA -0.683 57.730 58.000 0.688 0.000 0.937 116 F CB 3.085 42.589 39.000 0.841 0.000 1.282 116 F HN 0.718 nan 8.300 nan 0.000 0.460 117 K N 0.606 121.278 120.400 0.454 0.000 2.556 117 K HA 0.968 5.288 4.320 -0.000 0.000 0.274 117 K C -0.871 175.395 176.600 -0.558 0.000 0.966 117 K CA -1.047 55.144 56.287 -0.159 0.000 0.865 117 K CB 2.645 35.163 32.500 0.030 0.000 1.444 117 K HN 0.882 nan 8.250 nan 0.000 0.433 118 G N -0.073 107.969 108.800 -1.263 0.000 2.441 118 G HA2 0.387 4.347 3.960 -0.000 0.000 0.225 118 G HA3 0.387 4.347 3.960 -0.000 0.000 0.225 118 G C -1.657 172.673 174.900 -0.949 0.000 1.200 118 G CA -0.135 44.455 45.100 -0.849 0.000 0.947 118 G HN 0.743 nan 8.290 nan 0.000 0.484 119 S N -1.006 114.248 115.700 -0.743 0.000 2.535 119 S HA 0.730 5.200 4.470 -0.000 0.000 0.272 119 S C -1.640 172.834 174.600 -0.211 0.000 1.149 119 S CA -0.623 57.304 58.200 -0.455 0.000 0.888 119 S CB 1.113 63.830 63.200 -0.804 0.000 1.110 119 S HN 0.794 nan 8.310 nan 0.000 0.463 120 I N 3.665 124.172 120.570 -0.105 0.000 2.534 120 I HA 0.539 4.709 4.170 -0.000 0.000 0.288 120 I C 0.772 176.594 176.117 -0.493 0.000 1.077 120 I CA -0.703 60.473 61.300 -0.207 0.000 1.051 120 I CB 2.054 39.963 38.000 -0.152 0.000 1.234 120 I HN 0.791 nan 8.210 nan 0.000 0.425 121 G N 3.410 111.852 108.800 -0.597 0.000 3.110 121 G HA2 0.148 4.108 3.960 -0.000 0.000 0.207 121 G HA3 0.148 4.108 3.960 -0.000 0.000 0.207 121 G C 0.670 175.031 174.900 -0.900 0.000 1.841 121 G CA 0.204 44.660 45.100 -1.074 0.000 0.751 121 G HN 0.555 nan 8.290 nan 0.000 0.771 122 Y N -1.037 118.784 120.300 -0.798 0.000 2.314 122 Y HA 0.082 4.632 4.550 -0.000 0.000 0.293 122 Y C 0.854 176.167 175.900 -0.978 0.000 1.129 122 Y CA 0.184 57.715 58.100 -0.949 0.000 1.201 122 Y CB 0.322 37.839 38.460 -1.572 0.000 0.999 122 Y HN 0.144 nan 8.280 nan 0.000 0.541 123 W N -1.096 120.222 121.300 0.030 0.000 3.040 123 W HA 0.319 4.979 4.660 0.000 0.000 0.344 123 W C -1.205 175.251 176.519 -0.105 0.000 1.201 123 W CA -1.696 55.640 57.345 -0.016 0.000 1.119 123 W CB 0.463 29.979 29.460 0.093 0.000 1.478 123 W HN -0.454 nan 8.180 nan 0.000 0.586 124 L N 2.947 124.263 121.223 0.155 0.000 2.565 124 L HA 0.065 4.405 4.340 -0.000 0.000 0.275 124 L C 1.081 177.995 176.870 0.072 0.000 1.137 124 L CA 0.907 55.770 54.840 0.037 0.000 0.915 124 L CB -0.231 41.825 42.059 -0.004 0.000 1.232 124 L HN 0.237 nan 8.230 nan 0.000 0.473 125 D N 4.405 124.787 120.400 -0.031 0.000 2.117 125 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 125 D C -0.317 176.065 176.300 0.136 0.000 0.982 125 D CA 1.841 55.856 54.000 0.025 0.000 0.828 125 D CB 0.054 40.807 40.800 -0.077 0.000 0.967 125 D HN 0.614 nan 8.370 nan 0.000 0.464 126 Y N -1.519 118.835 120.300 0.090 0.000 2.702 126 Y HA 0.461 5.011 4.550 -0.000 0.000 0.336 126 Y C -1.580 174.406 175.900 0.143 0.000 1.203 126 Y CA -2.162 55.988 58.100 0.083 0.000 1.072 126 Y CB 0.408 38.853 38.460 -0.025 0.000 1.327 126 Y HN -0.135 nan 8.280 nan 0.000 0.456 127 F N -0.879 119.145 119.950 0.124 0.000 2.668 127 F HA 0.926 5.453 4.527 -0.000 0.000 0.309 127 F C -1.480 174.354 175.800 0.056 0.000 1.117 127 F CA -1.217 56.806 58.000 0.038 0.000 0.951 127 F CB 1.718 40.702 39.000 -0.027 0.000 1.323 127 F HN 0.600 nan 8.300 nan 0.000 0.451 128 S N 1.921 117.575 115.700 -0.076 0.000 2.632 128 S HA 0.835 5.305 4.470 -0.000 0.000 0.289 128 S C -1.110 173.504 174.600 0.023 0.000 1.115 128 S CA -0.957 57.112 58.200 -0.218 0.000 0.889 128 S CB 1.990 65.072 63.200 -0.198 0.000 1.116 128 S HN 0.688 nan 8.310 nan 0.000 0.486 129 M N 1.798 121.351 119.600 -0.079 0.000 2.393 129 M HA 0.450 4.930 4.480 -0.000 0.000 0.299 129 M C -1.805 174.447 176.300 -0.079 0.000 1.103 129 M CA -0.505 54.774 55.300 -0.035 0.000 0.910 129 M CB 1.675 34.270 32.600 -0.008 0.000 1.659 129 M HN 0.588 nan 8.290 nan 0.000 0.445 130 Y N 3.002 123.241 120.300 -0.102 0.000 2.335 130 Y HA 0.531 5.080 4.550 -0.000 0.000 0.331 130 Y C -0.241 175.627 175.900 -0.053 0.000 1.094 130 Y CA -0.099 57.963 58.100 -0.063 0.000 1.253 130 Y CB 0.671 39.102 38.460 -0.048 0.000 1.203 130 Y HN 0.470 nan 8.280 nan 0.000 0.508 131 L N 2.631 123.907 121.223 0.088 0.000 2.362 131 L HA 0.718 5.058 4.340 -0.000 0.000 0.271 131 L C -0.187 176.717 176.870 0.056 0.000 1.002 131 L CA -0.664 54.213 54.840 0.061 0.000 0.818 131 L CB 2.131 44.207 42.059 0.029 0.000 1.298 131 L HN 0.600 nan 8.230 nan 0.000 0.420 132 S N 1.321 117.049 115.700 0.048 0.000 2.625 132 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 132 S C -0.892 173.719 174.600 0.018 0.000 1.161 132 S CA -0.584 57.635 58.200 0.032 0.000 0.820 132 S CB 1.435 64.656 63.200 0.034 0.000 1.137 132 S HN 0.465 nan 8.310 nan 0.000 0.470 133 L N 0.000 121.228 121.223 0.008 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 133 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502