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 1u7b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTSXXXX EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.307 55.300 0.013 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 F N 4.086 123.953 119.950 -0.138 0.000 2.444 2 F HA 0.740 5.266 4.527 -0.000 0.000 0.342 2 F C -1.020 174.643 175.800 -0.227 0.000 1.121 2 F CA -0.296 57.578 58.000 -0.210 0.000 0.997 2 F CB 1.184 40.074 39.000 -0.183 0.000 1.130 2 F HN 0.680 nan 8.300 nan 0.000 0.454 3 E N 4.606 124.244 120.200 -0.936 0.000 2.302 3 E HA 0.674 5.024 4.350 -0.000 0.000 0.263 3 E C -1.919 174.097 176.600 -0.973 0.000 0.897 3 E CA -0.501 55.378 56.400 -0.868 0.000 0.809 3 E CB 1.430 30.877 29.700 -0.421 0.000 1.270 3 E HN 0.791 nan 8.360 nan 0.000 0.410 4 A N 5.188 127.426 122.820 -0.970 0.000 2.340 4 A HA 0.607 4.927 4.320 -0.000 0.000 0.297 4 A C -0.794 176.751 177.584 -0.065 0.000 1.195 4 A CA -0.750 50.968 52.037 -0.533 0.000 0.769 4 A CB 0.727 19.385 19.000 -0.571 0.000 1.163 4 A HN 0.520 nan 8.150 nan 0.000 0.472 5 R N 3.151 123.727 120.500 0.126 0.000 2.246 5 R HA 0.509 4.849 4.340 -0.000 0.000 0.332 5 R C -1.691 174.794 176.300 0.308 0.000 0.974 5 R CA -0.596 55.609 56.100 0.175 0.000 0.837 5 R CB 0.685 31.033 30.300 0.080 0.000 1.145 5 R HN 0.586 nan 8.270 nan 0.000 0.467 6 L N 6.333 127.705 121.223 0.247 0.000 2.276 6 L HA 0.216 4.556 4.340 -0.000 0.000 0.286 6 L C 0.541 177.438 176.870 0.045 0.000 1.024 6 L CA -0.080 54.816 54.840 0.094 0.000 0.826 6 L CB 1.789 43.861 42.059 0.020 0.000 1.211 6 L HN 0.545 nan 8.230 nan 0.000 0.422 7 V N 3.160 123.086 119.914 0.019 0.000 2.295 7 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 7 V C 1.119 177.211 176.094 -0.003 0.000 1.049 7 V CA 1.579 63.888 62.300 0.015 0.000 1.024 7 V CB -0.593 31.236 31.823 0.010 0.000 0.648 7 V HN 0.791 nan 8.190 nan 0.000 0.447 8 Q N 0.419 120.201 119.800 -0.030 0.000 2.844 8 Q HA 0.240 4.580 4.340 -0.000 0.000 0.235 8 Q C 1.532 177.507 176.000 -0.041 0.000 1.336 8 Q CA 0.302 56.083 55.803 -0.036 0.000 1.026 8 Q CB 0.493 29.203 28.738 -0.046 0.000 1.513 8 Q HN 0.565 nan 8.270 nan 0.000 0.577 9 G N 1.131 109.915 108.800 -0.027 0.000 2.462 9 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.220 9 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.220 9 G C 1.587 176.454 174.900 -0.055 0.000 1.121 9 G CA 1.122 46.203 45.100 -0.032 0.000 0.758 9 G HN 0.611 nan 8.290 nan 0.000 0.559 10 S N 0.723 116.389 115.700 -0.056 0.000 2.420 10 S HA -0.130 4.340 4.470 -0.000 0.000 0.237 10 S C 2.212 176.791 174.600 -0.036 0.000 1.023 10 S CA 1.047 59.215 58.200 -0.053 0.000 0.991 10 S CB -0.246 62.929 63.200 -0.042 0.000 0.792 10 S HN 0.183 nan 8.310 nan 0.000 0.488 11 I N 1.279 121.829 120.570 -0.034 0.000 2.163 11 I HA -0.078 4.092 4.170 -0.000 0.000 0.243 11 I C 2.442 178.561 176.117 0.003 0.000 1.085 11 I CA 0.996 62.281 61.300 -0.025 0.000 1.347 11 I CB -1.360 36.608 38.000 -0.054 0.000 1.044 11 I HN 0.358 nan 8.210 nan 0.000 0.408 12 L N 1.017 122.248 121.223 0.014 0.000 2.093 12 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 12 L C 2.446 179.346 176.870 0.050 0.000 1.085 12 L CA 1.799 56.679 54.840 0.068 0.000 0.755 12 L CB -0.675 41.436 42.059 0.086 0.000 0.904 12 L HN 0.109 nan 8.230 nan 0.000 0.435 13 K N -0.490 119.907 120.400 -0.006 0.000 2.032 13 K HA -0.204 4.115 4.320 -0.000 0.000 0.209 13 K C 2.069 178.671 176.600 0.003 0.000 1.048 13 K CA 1.869 58.140 56.287 -0.026 0.000 0.927 13 K CB -0.160 32.295 32.500 -0.074 0.000 0.712 13 K HN 0.307 nan 8.250 nan 0.000 0.441 14 K N 0.450 120.851 120.400 0.002 0.000 2.097 14 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 14 K C 2.077 178.692 176.600 0.026 0.000 1.050 14 K CA 0.996 57.287 56.287 0.006 0.000 0.938 14 K CB -0.070 32.426 32.500 -0.005 0.000 0.718 14 K HN -0.070 nan 8.250 nan 0.000 0.442 15 V N 1.746 121.690 119.914 0.049 0.000 2.261 15 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 15 V C 2.208 178.362 176.094 0.100 0.000 1.047 15 V CA 1.454 63.798 62.300 0.074 0.000 1.015 15 V CB -0.353 31.545 31.823 0.125 0.000 0.642 15 V HN 0.304 nan 8.190 nan 0.000 0.446 16 L N -0.218 121.084 121.223 0.132 0.000 2.083 16 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 16 L C 2.665 179.587 176.870 0.087 0.000 1.083 16 L CA 1.828 56.753 54.840 0.142 0.000 0.752 16 L CB -1.355 40.789 42.059 0.141 0.000 0.899 16 L HN 0.421 nan 8.230 nan 0.000 0.433 17 E N -0.232 120.002 120.200 0.058 0.000 2.153 17 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 17 E C 2.137 178.770 176.600 0.054 0.000 0.988 17 E CA 1.243 57.668 56.400 0.042 0.000 0.811 17 E CB -0.019 29.694 29.700 0.022 0.000 0.746 17 E HN 0.419 nan 8.360 nan 0.000 0.466 18 A N 0.196 123.055 122.820 0.065 0.000 2.119 18 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 18 A C 2.168 179.844 177.584 0.155 0.000 1.152 18 A CA 0.446 52.547 52.037 0.106 0.000 0.708 18 A CB -0.142 18.913 19.000 0.091 0.000 0.805 18 A HN 0.127 nan 8.150 nan 0.000 0.460 19 L N -0.538 120.743 121.223 0.098 0.000 2.269 19 L HA -0.040 4.300 4.340 -0.000 0.000 0.200 19 L C 2.526 179.423 176.870 0.045 0.000 1.069 19 L CA 1.157 56.043 54.840 0.076 0.000 0.804 19 L CB -0.454 41.626 42.059 0.035 0.000 0.987 19 L HN 0.496 nan 8.230 nan 0.000 0.468 20 K N 0.749 121.175 120.400 0.043 0.000 2.127 20 K HA -0.245 4.074 4.320 -0.000 0.000 0.208 20 K C 1.351 177.921 176.600 -0.050 0.000 1.047 20 K CA 2.046 58.342 56.287 0.015 0.000 0.927 20 K CB -0.575 31.943 32.500 0.031 0.000 0.716 20 K HN 0.435 nan 8.250 nan 0.000 0.450 21 D N 0.855 121.208 120.400 -0.079 0.000 2.224 21 D HA -0.147 4.493 4.640 -0.000 0.000 0.205 21 D C 1.996 177.951 176.300 -0.575 0.000 0.965 21 D CA 0.624 54.483 54.000 -0.235 0.000 0.852 21 D CB -0.095 40.645 40.800 -0.101 0.000 0.947 21 D HN 0.299 nan 8.370 nan 0.000 0.494 22 L N 0.591 121.611 121.223 -0.339 0.000 2.221 22 L HA 0.272 4.612 4.340 -0.000 0.000 0.202 22 L C 0.702 177.506 176.870 -0.110 0.000 1.074 22 L CA 0.663 55.330 54.840 -0.289 0.000 0.795 22 L CB 0.045 42.151 42.059 0.077 0.000 0.960 22 L HN 0.140 nan 8.230 nan 0.000 0.458 23 I N -3.071 117.472 120.570 -0.045 0.000 2.730 23 I HA 0.385 4.555 4.170 -0.000 0.000 0.298 23 I C 0.195 176.310 176.117 -0.003 0.000 1.089 23 I CA -0.654 60.641 61.300 -0.008 0.000 1.041 23 I CB 1.761 39.766 38.000 0.010 0.000 1.235 23 I HN 0.062 nan 8.210 nan 0.000 0.423 24 N N 2.695 121.402 118.700 0.011 0.000 2.356 24 N HA 0.003 4.743 4.740 -0.000 0.000 0.178 24 N C -0.212 175.328 175.510 0.049 0.000 1.075 24 N CA 0.261 53.327 53.050 0.026 0.000 0.889 24 N CB 0.414 38.914 38.487 0.023 0.000 0.999 24 N HN 0.844 nan 8.380 nan 0.000 0.464 25 E N 0.593 120.821 120.200 0.046 0.000 2.366 25 E HA 0.723 5.072 4.350 -0.000 0.000 0.278 25 E C -1.728 174.894 176.600 0.037 0.000 0.923 25 E CA -1.146 55.292 56.400 0.062 0.000 0.761 25 E CB 2.101 31.835 29.700 0.058 0.000 1.231 25 E HN 0.166 nan 8.360 nan 0.000 0.443 26 A N 0.619 123.470 122.820 0.051 0.000 2.597 26 A HA 0.542 4.862 4.320 -0.000 0.000 0.292 26 A C -1.438 176.155 177.584 0.014 0.000 1.057 26 A CA -0.471 51.547 52.037 -0.032 0.000 0.674 26 A CB 1.244 20.141 19.000 -0.172 0.000 1.278 26 A HN 0.763 nan 8.150 nan 0.000 0.416 27 C N 1.106 120.382 119.300 -0.041 0.000 2.307 27 C HA 0.736 5.196 4.460 -0.000 0.000 0.340 27 C C -1.067 173.911 174.990 -0.019 0.000 1.275 27 C CA -0.494 58.547 59.018 0.038 0.000 1.811 27 C CB -1.051 26.698 27.740 0.014 0.000 2.372 27 C HN 0.582 nan 8.230 nan 0.000 0.531 28 W N 5.270 126.547 121.300 -0.038 0.000 2.311 28 W HA 0.325 4.984 4.660 -0.000 0.000 0.317 28 W C 0.081 176.547 176.519 -0.089 0.000 1.065 28 W CA -0.431 56.883 57.345 -0.053 0.000 1.364 28 W CB 0.335 29.765 29.460 -0.050 0.000 1.233 28 W HN 0.582 nan 8.180 nan 0.000 0.409 29 D N 4.292 124.735 120.400 0.072 0.000 2.325 29 D HA 0.176 4.816 4.640 -0.000 0.000 0.251 29 D C 0.106 176.405 176.300 -0.001 0.000 1.196 29 D CA 0.117 54.124 54.000 0.013 0.000 0.866 29 D CB 1.162 41.955 40.800 -0.012 0.000 1.101 29 D HN 0.055 nan 8.370 nan 0.000 0.476 30 I N 1.540 122.068 120.570 -0.071 0.000 2.493 30 I HA 0.342 4.511 4.170 -0.000 0.000 0.298 30 I C 0.777 176.856 176.117 -0.063 0.000 0.998 30 I CA -0.646 60.574 61.300 -0.132 0.000 1.137 30 I CB 1.294 39.002 38.000 -0.486 0.000 1.310 30 I HN 0.311 nan 8.210 nan 0.000 0.445 31 S N 2.486 118.207 115.700 0.035 0.000 2.672 31 S HA 0.376 4.845 4.470 -0.000 0.000 0.271 31 S C 0.529 175.245 174.600 0.193 0.000 1.171 31 S CA -0.419 57.822 58.200 0.069 0.000 0.817 31 S CB 1.283 64.506 63.200 0.039 0.000 1.150 31 S HN 0.403 nan 8.310 nan 0.000 0.478 32 S N 1.339 117.133 115.700 0.158 0.000 2.419 32 S HA -0.103 4.366 4.470 -0.000 0.000 0.235 32 S C 1.948 176.641 174.600 0.156 0.000 1.019 32 S CA 1.715 60.042 58.200 0.212 0.000 0.982 32 S CB -0.691 62.578 63.200 0.115 0.000 0.789 32 S HN 0.999 nan 8.310 nan 0.000 0.490 33 S N 0.276 116.010 115.700 0.057 0.000 2.496 33 S HA 0.467 4.936 4.470 -0.000 0.000 0.224 33 S C 1.020 175.530 174.600 -0.149 0.000 0.996 33 S CA 0.423 58.603 58.200 -0.035 0.000 0.927 33 S CB 0.112 63.304 63.200 -0.013 0.000 0.774 33 S HN 0.727 nan 8.310 nan 0.000 0.524 34 G N -0.109 108.605 108.800 -0.143 0.000 2.302 34 G HA2 0.260 4.220 3.960 -0.000 0.000 0.264 34 G HA3 0.260 4.220 3.960 -0.000 0.000 0.264 34 G C -1.633 173.283 174.900 0.026 0.000 1.335 34 G CA -0.399 44.560 45.100 -0.234 0.000 0.982 34 G HN 0.568 nan 8.290 nan 0.000 0.473 35 V N 1.804 121.766 119.914 0.080 0.000 2.459 35 V HA 0.662 4.782 4.120 -0.000 0.000 0.295 35 V C -0.567 175.570 176.094 0.072 0.000 1.029 35 V CA -0.993 61.395 62.300 0.146 0.000 0.874 35 V CB 1.629 33.647 31.823 0.325 0.000 0.985 35 V HN 0.624 nan 8.190 nan 0.000 0.438 36 N N 4.019 122.736 118.700 0.029 0.000 2.258 36 N HA 0.683 5.423 4.740 -0.000 0.000 0.299 36 N C -1.396 174.050 175.510 -0.106 0.000 1.047 36 N CA -0.392 52.630 53.050 -0.047 0.000 0.814 36 N CB 2.919 41.380 38.487 -0.043 0.000 1.413 36 N HN 0.652 nan 8.380 nan 0.000 0.478 37 L N 1.270 122.372 121.223 -0.202 0.000 2.464 37 L HA 0.476 4.815 4.340 -0.000 0.000 0.266 37 L C -1.423 175.297 176.870 -0.251 0.000 0.965 37 L CA -0.402 54.240 54.840 -0.329 0.000 0.833 37 L CB 2.227 43.879 42.059 -0.678 0.000 1.296 37 L HN 0.527 nan 8.230 nan 0.000 0.405 38 Q N 3.338 123.012 119.800 -0.210 0.000 2.309 38 Q HA 0.639 4.979 4.340 -0.000 0.000 0.273 38 Q C -1.957 173.956 176.000 -0.145 0.000 1.040 38 Q CA -0.413 55.296 55.803 -0.157 0.000 0.834 38 Q CB 2.342 31.009 28.738 -0.119 0.000 1.345 38 Q HN 0.664 nan 8.270 nan 0.000 0.414 39 S N 3.623 119.247 115.700 -0.126 0.000 2.578 39 S HA 0.505 4.974 4.470 -0.000 0.000 0.285 39 S C -1.376 173.177 174.600 -0.078 0.000 1.126 39 S CA -0.588 57.551 58.200 -0.101 0.000 0.878 39 S CB 1.229 64.374 63.200 -0.093 0.000 1.091 39 S HN 0.684 nan 8.310 nan 0.000 0.450 40 M N 3.505 123.044 119.600 -0.102 0.000 2.444 40 M HA 0.370 4.850 4.480 -0.000 0.000 0.319 40 M C 0.062 176.366 176.300 0.007 0.000 1.183 40 M CA -0.818 54.422 55.300 -0.099 0.000 1.032 40 M CB 0.829 33.220 32.600 -0.349 0.000 1.569 40 M HN 0.817 nan 8.290 nan 0.000 0.468 41 D N 0.474 120.928 120.400 0.089 0.000 2.377 41 D HA 0.057 4.697 4.640 -0.000 0.000 0.245 41 D C 0.854 177.272 176.300 0.195 0.000 1.196 41 D CA -0.159 53.927 54.000 0.142 0.000 0.962 41 D CB 0.534 41.463 40.800 0.215 0.000 1.127 41 D HN 0.715 nan 8.370 nan 0.000 0.471 42 S N 0.184 115.988 115.700 0.174 0.000 2.387 42 S HA -0.265 4.205 4.470 -0.000 0.000 0.230 42 S C 1.803 176.518 174.600 0.193 0.000 1.035 42 S CA 1.606 59.909 58.200 0.173 0.000 1.014 42 S CB -0.947 62.319 63.200 0.110 0.000 0.836 42 S HN 0.638 nan 8.310 nan 0.000 0.466 43 S N 0.199 116.023 115.700 0.207 0.000 2.603 43 S HA 0.061 4.531 4.470 -0.000 0.000 0.220 43 S C 0.615 175.350 174.600 0.225 0.000 0.967 43 S CA 0.329 58.635 58.200 0.177 0.000 0.920 43 S CB -1.142 62.184 63.200 0.210 0.000 0.773 43 S HN 0.733 nan 8.310 nan 0.000 0.529 44 H N -1.051 118.054 119.070 0.058 0.000 2.921 44 H HA -0.127 4.429 4.556 -0.001 0.000 0.281 44 H C 0.579 175.915 175.328 0.012 0.000 1.165 44 H CA 0.455 56.524 56.048 0.035 0.000 1.151 44 H CB -1.677 28.101 29.762 0.026 0.000 1.311 44 H HN 0.384 nan 8.280 nan 0.000 0.361 45 V N -0.100 119.853 119.914 0.064 0.000 2.649 45 V HA -0.057 4.063 4.120 -0.000 0.000 0.248 45 V C 1.240 177.278 176.094 -0.093 0.000 1.054 45 V CA 1.642 63.880 62.300 -0.104 0.000 1.073 45 V CB 0.503 32.075 31.823 -0.418 0.000 0.699 45 V HN 0.515 nan 8.190 nan 0.000 0.463 46 S N -0.347 115.356 115.700 0.005 0.000 2.632 46 S HA 0.803 5.273 4.470 -0.000 0.000 0.289 46 S C -1.248 173.447 174.600 0.158 0.000 1.115 46 S CA -0.703 57.604 58.200 0.178 0.000 0.889 46 S CB 2.719 66.168 63.200 0.414 0.000 1.116 46 S HN 0.121 nan 8.310 nan 0.000 0.486 47 L N 1.185 122.522 121.223 0.191 0.000 2.431 47 L HA 0.876 5.216 4.340 -0.000 0.000 0.266 47 L C -1.372 175.576 176.870 0.130 0.000 0.978 47 L CA -0.651 54.242 54.840 0.089 0.000 0.822 47 L CB 2.007 44.046 42.059 -0.034 0.000 1.310 47 L HN 0.843 nan 8.230 nan 0.000 0.409 48 V N 4.543 124.471 119.914 0.022 0.000 2.680 48 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 48 V C -1.361 174.653 176.094 -0.134 0.000 1.052 48 V CA -0.199 62.031 62.300 -0.118 0.000 0.908 48 V CB 1.777 33.501 31.823 -0.165 0.000 1.001 48 V HN 0.936 nan 8.190 nan 0.000 0.431 49 Q N 5.054 124.762 119.800 -0.153 0.000 2.292 49 Q HA 0.455 4.794 4.340 -0.000 0.000 0.270 49 Q C -2.163 173.760 176.000 -0.128 0.000 1.024 49 Q CA -0.595 55.153 55.803 -0.091 0.000 0.768 49 Q CB 1.908 30.679 28.738 0.054 0.000 1.250 49 Q HN 0.824 nan 8.270 nan 0.000 0.447 50 L N 2.902 124.014 121.223 -0.185 0.000 2.346 50 L HA 0.693 5.033 4.340 -0.000 0.000 0.276 50 L C -1.198 175.540 176.870 -0.221 0.000 1.006 50 L CA 0.128 54.842 54.840 -0.210 0.000 0.817 50 L CB 2.369 44.279 42.059 -0.247 0.000 1.272 50 L HN 0.519 nan 8.230 nan 0.000 0.421 51 T N 6.304 120.670 114.554 -0.315 0.000 2.841 51 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 51 T C -0.750 173.855 174.700 -0.159 0.000 0.991 51 T CA -0.223 61.699 62.100 -0.296 0.000 0.966 51 T CB 0.901 69.429 68.868 -0.567 0.000 0.962 51 T HN 0.481 nan 8.240 nan 0.000 0.438 52 L N 3.823 125.042 121.223 -0.006 0.000 2.442 52 L HA 0.469 4.808 4.340 -0.000 0.000 0.261 52 L C 0.362 177.329 176.870 0.163 0.000 1.000 52 L CA -0.838 54.074 54.840 0.121 0.000 0.882 52 L CB 1.271 43.517 42.059 0.312 0.000 1.207 52 L HN 0.387 nan 8.230 nan 0.000 0.443 53 R N 0.531 121.071 120.500 0.068 0.000 2.643 53 R HA 0.043 4.383 4.340 -0.000 0.000 0.270 53 R C 1.467 177.788 176.300 0.035 0.000 1.061 53 R CA 0.334 56.440 56.100 0.009 0.000 1.107 53 R CB 0.913 31.207 30.300 -0.010 0.000 0.999 53 R HN 0.735 nan 8.270 nan 0.000 0.460 54 S N 1.516 117.062 115.700 -0.256 0.000 2.383 54 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 54 S C 1.316 175.910 174.600 -0.010 0.000 1.030 54 S CA 1.243 59.122 58.200 -0.535 0.000 1.002 54 S CB -0.129 62.638 63.200 -0.721 0.000 0.829 54 S HN 0.597 nan 8.310 nan 0.000 0.467 55 E N 1.863 122.069 120.200 0.009 0.000 2.209 55 E HA 0.017 4.367 4.350 -0.000 0.000 0.196 55 E C 2.054 178.700 176.600 0.078 0.000 0.993 55 E CA 1.060 57.490 56.400 0.051 0.000 0.819 55 E CB -1.021 28.691 29.700 0.021 0.000 0.745 55 E HN 0.716 nan 8.360 nan 0.000 0.477 56 G N -0.868 107.983 108.800 0.084 0.000 2.650 56 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.214 56 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.214 56 G C -0.007 174.815 174.900 -0.130 0.000 1.136 56 G CA -0.098 44.969 45.100 -0.054 0.000 0.789 56 G HN 0.043 nan 8.290 nan 0.000 0.536 57 F N -0.213 119.755 119.950 0.029 0.000 2.397 57 F HA 0.360 4.886 4.527 -0.001 0.000 0.331 57 F C 1.199 177.043 175.800 0.073 0.000 1.090 57 F CA -1.407 56.642 58.000 0.082 0.000 1.065 57 F CB 1.589 40.701 39.000 0.186 0.000 1.184 57 F HN 0.023 nan 8.300 nan 0.000 0.499 58 D N 0.366 120.902 120.400 0.227 0.000 2.097 58 D HA -0.111 4.528 4.640 -0.000 0.000 0.195 58 D C 0.068 176.458 176.300 0.149 0.000 0.989 58 D CA 1.535 55.619 54.000 0.139 0.000 0.827 58 D CB 0.211 41.069 40.800 0.097 0.000 0.966 58 D HN 0.451 nan 8.370 nan 0.000 0.456 59 T N -0.966 113.695 114.554 0.178 0.000 2.886 59 T HA 0.395 4.745 4.350 -0.000 0.000 0.292 59 T C -1.587 173.207 174.700 0.157 0.000 1.012 59 T CA -0.504 61.669 62.100 0.121 0.000 0.982 59 T CB 1.654 70.544 68.868 0.037 0.000 1.018 59 T HN 0.062 nan 8.240 nan 0.000 0.451 60 Y N 2.354 122.643 120.300 -0.018 0.000 2.361 60 Y HA 0.624 5.174 4.550 -0.000 0.000 0.328 60 Y C -0.622 175.241 175.900 -0.061 0.000 1.044 60 Y CA -0.883 57.163 58.100 -0.091 0.000 1.085 60 Y CB 1.278 39.693 38.460 -0.076 0.000 1.194 60 Y HN 0.605 nan 8.280 nan 0.000 0.438 61 R N 5.085 125.240 120.500 -0.574 0.000 2.564 61 R HA 0.738 5.077 4.340 -0.000 0.000 0.284 61 R C -2.209 173.888 176.300 -0.339 0.000 1.031 61 R CA -0.492 55.423 56.100 -0.308 0.000 0.904 61 R CB 1.509 31.693 30.300 -0.194 0.000 1.199 61 R HN 0.787 nan 8.270 nan 0.000 0.443 62 C N 5.470 124.704 119.300 -0.109 0.000 3.309 62 C HA 0.235 4.694 4.460 -0.000 0.000 0.335 62 C C 0.576 175.584 174.990 0.030 0.000 1.018 62 C CA -0.690 58.336 59.018 0.015 0.000 1.326 62 C CB 0.265 28.044 27.740 0.064 0.000 1.752 62 C HN 0.984 nan 8.230 nan 0.000 0.567 63 D N 2.056 122.464 120.400 0.014 0.000 2.158 63 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 63 D C 0.836 177.145 176.300 0.016 0.000 0.995 63 D CA 1.464 55.472 54.000 0.013 0.000 0.846 63 D CB 0.311 41.114 40.800 0.004 0.000 0.941 63 D HN 0.563 nan 8.370 nan 0.000 0.456 64 R N -0.618 119.888 120.500 0.010 0.000 2.836 64 R HA 0.338 4.678 4.340 -0.000 0.000 0.269 64 R C -0.460 175.835 176.300 -0.008 0.000 1.010 64 R CA -0.668 55.434 56.100 0.004 0.000 0.930 64 R CB 0.991 31.291 30.300 -0.001 0.000 1.218 64 R HN -0.104 nan 8.270 nan 0.000 0.473 65 N N 0.862 119.557 118.700 -0.008 0.000 2.458 65 N HA 0.214 4.953 4.740 -0.000 0.000 0.258 65 N C -0.764 174.724 175.510 -0.038 0.000 1.219 65 N CA 0.255 53.294 53.050 -0.020 0.000 0.902 65 N CB 0.554 39.035 38.487 -0.011 0.000 1.076 65 N HN 0.140 nan 8.380 nan 0.000 0.455 66 L N 0.884 122.068 121.223 -0.066 0.000 2.393 66 L HA 0.675 5.014 4.340 -0.000 0.000 0.260 66 L C -0.713 176.120 176.870 -0.061 0.000 1.002 66 L CA -0.973 53.822 54.840 -0.076 0.000 0.818 66 L CB 2.070 44.047 42.059 -0.136 0.000 1.369 66 L HN 0.488 nan 8.230 nan 0.000 0.412 67 A N 3.331 126.131 122.820 -0.033 0.000 2.646 67 A HA 0.661 4.981 4.320 -0.000 0.000 0.312 67 A C -0.560 177.035 177.584 0.019 0.000 1.245 67 A CA -0.420 51.616 52.037 -0.001 0.000 0.755 67 A CB 0.459 19.460 19.000 0.001 0.000 1.132 67 A HN 0.684 nan 8.150 nan 0.000 0.458 68 M N 2.235 121.860 119.600 0.041 0.000 2.105 68 M HA 0.330 4.809 4.480 -0.000 0.000 0.350 68 M C 0.847 177.230 176.300 0.139 0.000 1.308 68 M CA -0.024 55.310 55.300 0.057 0.000 1.108 68 M CB 1.275 33.878 32.600 0.005 0.000 1.622 68 M HN 0.680 nan 8.290 nan 0.000 0.468 69 G N 3.253 112.111 108.800 0.097 0.000 2.358 69 G HA2 0.482 4.441 3.960 -0.000 0.000 0.273 69 G HA3 0.482 4.441 3.960 -0.000 0.000 0.273 69 G C -0.645 174.337 174.900 0.137 0.000 1.215 69 G CA -0.321 44.848 45.100 0.115 0.000 0.910 69 G HN 0.551 nan 8.290 nan 0.000 0.467 70 V N 3.349 123.393 119.914 0.217 0.000 2.735 70 V HA 0.306 4.425 4.120 -0.000 0.000 0.310 70 V C -0.265 175.941 176.094 0.187 0.000 1.061 70 V CA -1.359 61.066 62.300 0.208 0.000 0.913 70 V CB 2.107 34.111 31.823 0.301 0.000 1.005 70 V HN 0.759 nan 8.190 nan 0.000 0.428 71 N N 3.755 122.532 118.700 0.127 0.000 2.439 71 N HA 0.249 4.989 4.740 -0.000 0.000 0.243 71 N C 0.827 176.412 175.510 0.126 0.000 1.088 71 N CA -0.086 53.026 53.050 0.104 0.000 0.940 71 N CB 1.149 39.678 38.487 0.069 0.000 1.180 71 N HN 0.680 nan 8.380 nan 0.000 0.505 72 L N 2.193 123.505 121.223 0.148 0.000 2.201 72 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 72 L C 1.976 178.909 176.870 0.105 0.000 1.105 72 L CA 0.951 55.891 54.840 0.167 0.000 0.775 72 L CB -0.395 41.757 42.059 0.155 0.000 0.913 72 L HN 0.457 nan 8.230 nan 0.000 0.440 73 T N -0.936 113.661 114.554 0.071 0.000 2.777 73 T HA -0.135 4.214 4.350 -0.000 0.000 0.266 73 T C 2.155 176.882 174.700 0.044 0.000 1.040 73 T CA 1.681 63.809 62.100 0.047 0.000 1.141 73 T CB -0.053 68.835 68.868 0.034 0.000 0.868 73 T HN 0.296 nan 8.240 nan 0.000 0.444 74 S N 1.092 116.821 115.700 0.049 0.000 2.387 74 S HA 0.061 4.530 4.470 -0.000 0.000 0.226 74 S C 2.028 176.649 174.600 0.037 0.000 1.026 74 S CA 0.818 59.041 58.200 0.039 0.000 0.972 74 S CB -0.340 62.884 63.200 0.040 0.000 0.814 74 S HN 0.407 nan 8.310 nan 0.000 0.477 75 M N 1.220 120.854 119.600 0.056 0.000 2.117 75 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 75 M C 2.290 178.619 176.300 0.049 0.000 1.065 75 M CA 1.343 56.674 55.300 0.052 0.000 1.114 75 M CB -0.237 32.409 32.600 0.077 0.000 1.361 75 M HN 0.320 nan 8.290 nan 0.000 0.408 76 S N 0.231 115.966 115.700 0.058 0.000 2.382 76 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 76 S C 1.747 176.349 174.600 0.003 0.000 1.027 76 S CA 1.443 59.666 58.200 0.039 0.000 0.991 76 S CB -0.142 63.086 63.200 0.045 0.000 0.823 76 S HN 0.511 nan 8.310 nan 0.000 0.469 77 K N 0.510 120.910 120.400 0.001 0.000 2.097 77 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 77 K C 1.903 178.469 176.600 -0.058 0.000 1.049 77 K CA 1.264 57.540 56.287 -0.019 0.000 0.933 77 K CB -0.192 32.304 32.500 -0.006 0.000 0.717 77 K HN 0.350 nan 8.250 nan 0.000 0.442 78 I N 1.168 121.701 120.570 -0.063 0.000 2.353 78 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 78 I C 2.063 178.121 176.117 -0.100 0.000 1.119 78 I CA 1.308 62.517 61.300 -0.151 0.000 1.417 78 I CB -0.692 37.248 38.000 -0.099 0.000 1.078 78 I HN 0.184 nan 8.210 nan 0.000 0.421 79 L N 0.199 121.400 121.223 -0.036 0.000 2.362 79 L HA -0.131 4.209 4.340 -0.000 0.000 0.219 79 L C 2.284 179.028 176.870 -0.210 0.000 1.134 79 L CA 0.612 55.384 54.840 -0.115 0.000 0.807 79 L CB -0.392 41.633 42.059 -0.056 0.000 0.927 79 L HN 0.122 nan 8.230 nan 0.000 0.447 80 K N -0.414 119.906 120.400 -0.134 0.000 2.362 80 K HA -0.049 4.271 4.320 -0.000 0.000 0.200 80 K C 1.693 178.214 176.600 -0.131 0.000 1.046 80 K CA 0.774 56.992 56.287 -0.114 0.000 0.952 80 K CB -0.351 32.109 32.500 -0.066 0.000 0.753 80 K HN 0.385 nan 8.250 nan 0.000 0.466 81 C N 1.009 120.212 119.300 -0.162 0.000 2.626 81 C HA 0.315 4.774 4.460 -0.000 0.000 0.266 81 C C 1.126 176.052 174.990 -0.107 0.000 1.317 81 C CA -0.793 58.175 59.018 -0.083 0.000 1.716 81 C CB -1.206 26.448 27.740 -0.144 0.000 1.819 81 C HN 0.218 nan 8.230 nan 0.000 0.578 82 A N 0.690 123.239 122.820 -0.453 0.000 2.305 82 A HA 0.650 4.970 4.320 -0.000 0.000 0.322 82 A C 0.561 177.952 177.584 -0.322 0.000 1.187 82 A CA 0.053 51.666 52.037 -0.707 0.000 0.825 82 A CB 0.291 18.379 19.000 -1.521 0.000 1.164 82 A HN 0.438 nan 8.150 nan 0.000 0.498 83 G N 0.486 109.175 108.800 -0.185 0.000 2.606 83 G HA2 0.241 4.200 3.960 -0.000 0.000 0.252 83 G HA3 0.241 4.200 3.960 -0.000 0.000 0.252 83 G C 0.463 175.293 174.900 -0.116 0.000 1.206 83 G CA -0.473 44.564 45.100 -0.104 0.000 0.861 83 G HN 0.731 nan 8.290 nan 0.000 0.561 84 N N -0.576 118.077 118.700 -0.078 0.000 2.550 84 N HA -0.067 4.672 4.740 -0.000 0.000 0.186 84 N C 1.203 176.683 175.510 -0.051 0.000 1.110 84 N CA 0.638 53.648 53.050 -0.067 0.000 0.912 84 N CB 0.497 38.956 38.487 -0.047 0.000 0.968 84 N HN 0.621 nan 8.380 nan 0.000 0.448 85 E N 0.528 120.704 120.200 -0.040 0.000 2.603 85 E HA 0.099 4.449 4.350 -0.000 0.000 0.211 85 E C -0.983 175.608 176.600 -0.015 0.000 0.995 85 E CA -0.280 56.106 56.400 -0.023 0.000 0.990 85 E CB 0.173 29.865 29.700 -0.012 0.000 1.036 85 E HN 0.017 nan 8.360 nan 0.000 0.475 86 D N 0.066 120.449 120.400 -0.029 0.000 2.341 86 D HA 0.180 4.820 4.640 -0.000 0.000 0.245 86 D C 0.048 176.361 176.300 0.020 0.000 1.106 86 D CA -0.026 53.974 54.000 0.000 0.000 0.905 86 D CB 0.931 41.712 40.800 -0.031 0.000 1.202 86 D HN 0.174 nan 8.370 nan 0.000 0.426 87 I N 2.246 122.853 120.570 0.062 0.000 2.395 87 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 87 I C 0.086 176.285 176.117 0.136 0.000 1.023 87 I CA -0.314 61.029 61.300 0.072 0.000 1.350 87 I CB 0.680 38.718 38.000 0.064 0.000 1.409 87 I HN 0.082 nan 8.210 nan 0.000 0.507 88 I N 5.602 126.259 120.570 0.145 0.000 2.433 88 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 88 I C -0.327 175.900 176.117 0.184 0.000 1.001 88 I CA -0.267 61.181 61.300 0.247 0.000 1.119 88 I CB 1.946 40.088 38.000 0.237 0.000 1.289 88 I HN 0.455 nan 8.210 nan 0.000 0.438 89 T N 6.913 121.553 114.554 0.143 0.000 2.824 89 T HA 0.576 4.925 4.350 -0.000 0.000 0.282 89 T C -0.350 174.335 174.700 -0.024 0.000 0.993 89 T CA -0.508 61.612 62.100 0.034 0.000 0.967 89 T CB 1.242 70.094 68.868 -0.026 0.000 0.960 89 T HN 0.260 nan 8.240 nan 0.000 0.441 90 L N 3.385 124.549 121.223 -0.098 0.000 2.307 90 L HA 0.684 5.024 4.340 -0.000 0.000 0.284 90 L C 0.258 176.914 176.870 -0.357 0.000 1.023 90 L CA -0.788 53.975 54.840 -0.127 0.000 0.810 90 L CB 1.518 43.582 42.059 0.009 0.000 1.231 90 L HN 0.391 nan 8.230 nan 0.000 0.423 91 R N 2.481 122.860 120.500 -0.202 0.000 2.621 91 R HA 0.856 5.196 4.340 -0.000 0.000 0.284 91 R C -1.721 174.567 176.300 -0.021 0.000 0.998 91 R CA -0.415 55.554 56.100 -0.219 0.000 0.895 91 R CB 2.326 32.518 30.300 -0.180 0.000 1.195 91 R HN 0.767 nan 8.270 nan 0.000 0.450 92 A N 3.012 125.870 122.820 0.064 0.000 2.574 92 A HA 0.455 4.775 4.320 -0.000 0.000 0.297 92 A C -1.265 176.359 177.584 0.067 0.000 1.062 92 A CA -0.872 51.226 52.037 0.101 0.000 0.686 92 A CB 1.693 20.800 19.000 0.179 0.000 1.285 92 A HN 0.640 nan 8.150 nan 0.000 0.403 93 E N 0.489 120.705 120.200 0.027 0.000 2.342 93 E HA 0.072 4.422 4.350 -0.000 0.000 0.257 93 E C 0.282 176.892 176.600 0.016 0.000 1.150 93 E CA -0.513 55.894 56.400 0.012 0.000 0.926 93 E CB 0.965 30.663 29.700 -0.002 0.000 1.074 93 E HN 0.779 nan 8.360 nan 0.000 0.449 94 D N 1.021 121.425 120.400 0.007 0.000 2.205 94 D HA -0.186 4.454 4.640 -0.000 0.000 0.190 94 D C -0.025 176.274 176.300 -0.001 0.000 1.002 94 D CA 1.243 55.245 54.000 0.003 0.000 0.848 94 D CB 0.127 40.926 40.800 -0.001 0.000 0.975 94 D HN 0.296 nan 8.370 nan 0.000 0.449 95 N N 0.824 119.523 118.700 -0.002 0.000 3.324 95 N HA 0.293 5.033 4.740 -0.000 0.000 0.302 95 N C -0.621 174.888 175.510 -0.002 0.000 1.360 95 N CA -0.112 52.936 53.050 -0.003 0.000 1.190 95 N CB 0.827 39.312 38.487 -0.003 0.000 1.462 95 N HN 0.129 nan 8.380 nan 0.000 0.532 96 A N 0.424 123.243 122.820 -0.001 0.000 2.520 96 A HA 0.020 4.340 4.320 -0.000 0.000 0.245 96 A C 0.846 178.430 177.584 0.000 0.000 1.072 96 A CA 0.107 52.144 52.037 0.001 0.000 0.761 96 A CB 0.282 19.286 19.000 0.006 0.000 1.004 96 A HN 0.374 nan 8.150 nan 0.000 0.499 97 D N 0.307 120.707 120.400 0.001 0.000 2.500 97 D HA 0.154 4.794 4.640 -0.000 0.000 0.217 97 D C 0.177 176.479 176.300 0.002 0.000 1.159 97 D CA 0.984 54.986 54.000 0.003 0.000 0.828 97 D CB 0.424 41.226 40.800 0.002 0.000 1.039 97 D HN 0.655 nan 8.370 nan 0.000 0.512 98 T N -1.845 112.709 114.554 -0.001 0.000 2.923 98 T HA 0.543 4.892 4.350 -0.000 0.000 0.311 98 T C -1.290 173.406 174.700 -0.006 0.000 1.183 98 T CA -0.979 61.120 62.100 -0.003 0.000 1.020 98 T CB 1.780 70.644 68.868 -0.007 0.000 1.165 98 T HN 0.001 nan 8.240 nan 0.000 0.482 99 L N 2.020 123.236 121.223 -0.012 0.000 2.341 99 L HA 0.883 5.223 4.340 -0.000 0.000 0.278 99 L C -0.345 176.509 176.870 -0.026 0.000 1.005 99 L CA -0.688 54.142 54.840 -0.017 0.000 0.818 99 L CB 1.273 43.305 42.059 -0.045 0.000 1.259 99 L HN 1.137 nan 8.230 nan 0.000 0.418 100 A N 5.365 128.163 122.820 -0.036 0.000 2.305 100 A HA 0.800 5.120 4.320 -0.000 0.000 0.322 100 A C -1.376 176.156 177.584 -0.087 0.000 1.187 100 A CA -0.439 51.559 52.037 -0.065 0.000 0.825 100 A CB 0.631 19.583 19.000 -0.080 0.000 1.164 100 A HN 0.608 nan 8.150 nan 0.000 0.498 101 L N 2.616 123.764 121.223 -0.126 0.000 2.349 101 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 101 L C -0.516 176.103 176.870 -0.417 0.000 0.996 101 L CA -0.314 54.410 54.840 -0.194 0.000 0.825 101 L CB 1.839 43.813 42.059 -0.142 0.000 1.243 101 L HN 0.385 nan 8.230 nan 0.000 0.412 102 V N 3.536 123.272 119.914 -0.297 0.000 2.417 102 V HA 0.517 4.636 4.120 -0.000 0.000 0.291 102 V C -0.770 175.285 176.094 -0.065 0.000 1.024 102 V CA -0.458 61.680 62.300 -0.270 0.000 0.861 102 V CB 1.378 33.129 31.823 -0.119 0.000 0.985 102 V HN 0.353 nan 8.190 nan 0.000 0.436 103 F N 2.295 122.292 119.950 0.078 0.000 2.426 103 F HA 0.544 5.071 4.527 -0.000 0.000 0.348 103 F C 0.509 176.335 175.800 0.044 0.000 1.124 103 F CA -1.634 56.408 58.000 0.069 0.000 1.008 103 F CB 1.239 40.303 39.000 0.106 0.000 1.139 103 F HN 0.466 nan 8.300 nan 0.000 0.452 104 E N 2.149 122.476 120.200 0.212 0.000 2.081 104 E HA 0.598 4.948 4.350 -0.000 0.000 0.276 104 E C -0.353 176.305 176.600 0.097 0.000 0.950 104 E CA -0.754 55.716 56.400 0.117 0.000 0.776 104 E CB 1.538 31.283 29.700 0.075 0.000 1.094 104 E HN 0.691 nan 8.360 nan 0.000 0.402 105 A N 4.921 127.792 122.820 0.085 0.000 2.445 105 A HA 0.160 4.479 4.320 -0.000 0.000 0.242 105 A C -1.296 176.311 177.584 0.039 0.000 1.075 105 A CA -1.018 51.054 52.037 0.059 0.000 0.777 105 A CB -0.015 19.018 19.000 0.055 0.000 1.013 105 A HN 0.498 nan 8.150 nan 0.000 0.493 106 P HA -0.134 nan 4.420 nan 0.000 0.231 106 P C 0.336 177.646 177.300 0.017 0.000 1.158 106 P CA 1.247 64.359 63.100 0.019 0.000 0.763 106 P CB -0.139 31.568 31.700 0.012 0.000 0.805 107 N N -0.771 117.940 118.700 0.019 0.000 2.422 107 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 107 N C 0.984 176.503 175.510 0.015 0.000 1.080 107 N CA 0.229 53.289 53.050 0.016 0.000 0.893 107 N CB -0.705 37.792 38.487 0.016 0.000 0.973 107 N HN -0.152 nan 8.380 nan 0.000 0.456 108 Q N -1.194 118.618 119.800 0.019 0.000 2.348 108 Q HA -0.237 4.102 4.340 -0.000 0.000 0.221 108 Q C 0.039 176.046 176.000 0.013 0.000 0.735 108 Q CA 1.911 57.723 55.803 0.016 0.000 1.351 108 Q CB -1.719 27.027 28.738 0.012 0.000 1.640 108 Q HN 0.958 nan 8.270 nan 0.000 0.667 109 E N -0.237 119.971 120.200 0.014 0.000 2.489 109 E HA 0.221 4.571 4.350 -0.000 0.000 0.204 109 E C 0.443 177.051 176.600 0.013 0.000 1.006 109 E CA 0.127 56.533 56.400 0.011 0.000 0.936 109 E CB 0.518 30.224 29.700 0.009 0.000 1.002 109 E HN 0.172 nan 8.360 nan 0.000 0.488 110 K N 1.181 121.594 120.400 0.022 0.000 2.426 110 K HA 0.499 4.818 4.320 -0.000 0.000 0.254 110 K C -1.659 174.964 176.600 0.039 0.000 0.936 110 K CA -0.874 55.430 56.287 0.028 0.000 0.801 110 K CB 1.953 34.477 32.500 0.039 0.000 1.139 110 K HN -0.012 nan 8.250 nan 0.000 0.424 111 V N 2.641 122.570 119.914 0.025 0.000 2.623 111 V HA 0.355 4.475 4.120 -0.000 0.000 0.304 111 V C -0.812 175.279 176.094 -0.005 0.000 1.054 111 V CA -0.786 61.528 62.300 0.023 0.000 0.882 111 V CB 2.034 33.855 31.823 -0.004 0.000 1.002 111 V HN 0.842 nan 8.190 nan 0.000 0.424 112 S N 2.890 118.599 115.700 0.016 0.000 2.537 112 S HA 0.679 5.149 4.470 -0.000 0.000 0.301 112 S C -1.058 173.380 174.600 -0.270 0.000 1.092 112 S CA -0.609 57.537 58.200 -0.091 0.000 1.048 112 S CB 1.822 65.123 63.200 0.168 0.000 1.053 112 S HN 0.846 nan 8.310 nan 0.000 0.501 113 D N 0.868 120.979 120.400 -0.482 0.000 2.788 113 D HA 0.375 5.015 4.640 -0.000 0.000 0.247 113 D C -1.850 174.075 176.300 -0.624 0.000 1.236 113 D CA -0.301 53.436 54.000 -0.439 0.000 0.898 113 D CB 0.826 41.461 40.800 -0.274 0.000 1.401 113 D HN 0.403 nan 8.370 nan 0.000 0.549 114 Y N 1.328 121.440 120.300 -0.313 0.000 2.429 114 Y HA 0.497 5.047 4.550 -0.000 0.000 0.342 114 Y C -0.023 175.784 175.900 -0.155 0.000 1.004 114 Y CA -0.830 57.150 58.100 -0.201 0.000 1.075 114 Y CB 1.993 40.333 38.460 -0.199 0.000 1.214 114 Y HN 0.121 nan 8.280 nan 0.000 0.455 115 E N 3.620 123.845 120.200 0.043 0.000 2.224 115 E HA 0.506 4.856 4.350 -0.000 0.000 0.265 115 E C -1.004 175.614 176.600 0.031 0.000 0.878 115 E CA -0.628 55.777 56.400 0.008 0.000 0.759 115 E CB 1.673 31.358 29.700 -0.024 0.000 1.164 115 E HN 0.583 nan 8.360 nan 0.000 0.414 116 M N 0.808 120.420 119.600 0.020 0.000 2.535 116 M HA 0.616 5.095 4.480 -0.000 0.000 0.314 116 M C -0.583 175.724 176.300 0.011 0.000 1.153 116 M CA -1.222 54.092 55.300 0.023 0.000 0.924 116 M CB 1.752 34.366 32.600 0.024 0.000 1.710 116 M HN 0.095 nan 8.290 nan 0.000 0.451 117 K N 3.187 123.597 120.400 0.016 0.000 2.295 117 K HA 0.474 4.794 4.320 -0.000 0.000 0.270 117 K C -1.235 175.375 176.600 0.017 0.000 1.011 117 K CA -0.089 56.207 56.287 0.014 0.000 0.953 117 K CB 0.733 33.243 32.500 0.016 0.000 0.956 117 K HN 0.962 nan 8.250 nan 0.000 0.477 118 L N 2.095 123.328 121.223 0.015 0.000 2.400 118 L HA 0.523 4.863 4.340 -0.000 0.000 0.264 118 L C 0.591 177.479 176.870 0.029 0.000 1.061 118 L CA -1.179 53.675 54.840 0.023 0.000 0.799 118 L CB 0.931 43.000 42.059 0.016 0.000 1.240 118 L HN 0.762 nan 8.230 nan 0.000 0.461 119 M N -1.447 118.176 119.600 0.039 0.000 2.593 119 M HA 0.514 4.994 4.480 -0.000 0.000 0.290 119 M C -1.611 174.711 176.300 0.036 0.000 1.244 119 M CA -0.905 54.417 55.300 0.036 0.000 0.857 119 M CB 2.181 34.806 32.600 0.042 0.000 1.738 119 M HN 0.229 nan 8.290 nan 0.000 0.461 120 D N 3.099 123.517 120.400 0.029 0.000 2.343 120 D HA 0.487 5.127 4.640 -0.000 0.000 0.255 120 D C -0.981 175.336 176.300 0.029 0.000 1.187 120 D CA 0.270 54.285 54.000 0.026 0.000 0.875 120 D CB 1.376 42.188 40.800 0.020 0.000 1.136 120 D HN 0.502 nan 8.370 nan 0.000 0.469 121 L N 2.433 123.674 121.223 0.030 0.000 2.385 121 L HA 0.176 4.515 4.340 -0.000 0.000 0.273 121 L C 0.147 177.030 176.870 0.022 0.000 0.990 121 L CA -1.005 53.853 54.840 0.030 0.000 0.821 121 L CB 2.303 44.384 42.059 0.037 0.000 1.279 121 L HN 0.305 nan 8.230 nan 0.000 0.412 122 D N 3.269 123.682 120.400 0.022 0.000 2.551 122 D HA -0.008 4.632 4.640 -0.000 0.000 0.223 122 D C 0.252 176.561 176.300 0.015 0.000 1.144 122 D CA -0.242 53.769 54.000 0.018 0.000 1.025 122 D CB 0.930 41.743 40.800 0.021 0.000 1.085 122 D HN 0.124 nan 8.370 nan 0.000 0.506 123 V N 2.382 122.301 119.914 0.007 0.000 2.506 123 V HA -0.085 4.035 4.120 -0.000 0.000 0.296 123 V C 0.427 176.517 176.094 -0.006 0.000 1.004 123 V CA 0.067 62.365 62.300 -0.005 0.000 1.150 123 V CB -0.334 31.482 31.823 -0.011 0.000 0.911 123 V HN 0.522 nan 8.190 nan 0.000 0.476 124 E N 6.167 126.361 120.200 -0.010 0.000 2.249 124 E HA 0.419 4.768 4.350 -0.000 0.000 0.280 124 E C -0.496 176.087 176.600 -0.029 0.000 1.016 124 E CA -0.770 55.626 56.400 -0.008 0.000 0.830 124 E CB 1.148 30.856 29.700 0.013 0.000 1.081 124 E HN 0.771 nan 8.360 nan 0.000 0.395 125 Q N 1.668 121.455 119.800 -0.023 0.000 2.454 125 Q HA 0.262 4.602 4.340 -0.000 0.000 0.247 125 Q C -0.598 175.373 176.000 -0.048 0.000 1.028 125 Q CA -0.135 55.648 55.803 -0.034 0.000 0.910 125 Q CB 0.615 29.339 28.738 -0.023 0.000 1.276 125 Q HN 0.484 nan 8.270 nan 0.000 0.489 126 L N 0.737 121.921 121.223 -0.065 0.000 2.409 126 L HA 0.246 4.586 4.340 -0.000 0.000 0.262 126 L C -0.448 176.364 176.870 -0.096 0.000 1.346 126 L CA 0.004 54.791 54.840 -0.089 0.000 0.848 126 L CB 1.151 43.132 42.059 -0.131 0.000 1.006 126 L HN 0.752 nan 8.230 nan 0.000 0.505 127 G N 3.482 112.241 108.800 -0.068 0.000 2.255 127 G HA2 0.359 4.319 3.960 -0.000 0.000 0.267 127 G HA3 0.359 4.319 3.960 -0.000 0.000 0.267 127 G C -0.000 174.850 174.900 -0.082 0.000 1.177 127 G CA 0.051 45.113 45.100 -0.063 0.000 1.027 127 G HN 0.612 nan 8.290 nan 0.000 0.437 128 I N 1.643 122.154 120.570 -0.098 0.000 2.466 128 I HA 0.409 4.579 4.170 -0.000 0.000 0.279 128 I C -2.097 173.990 176.117 -0.049 0.000 1.033 128 I CA -2.644 58.588 61.300 -0.115 0.000 1.123 128 I CB 2.006 39.847 38.000 -0.264 0.000 1.237 128 I HN 0.210 nan 8.210 nan 0.000 0.460 129 P HA 0.174 nan 4.420 nan 0.000 0.275 129 P C -0.482 176.825 177.300 0.011 0.000 1.276 129 P CA 0.080 63.173 63.100 -0.011 0.000 0.782 129 P CB 0.768 32.455 31.700 -0.022 0.000 0.851 130 E N 3.010 123.228 120.200 0.029 0.000 2.406 130 E HA 0.010 4.360 4.350 -0.000 0.000 0.258 130 E C 0.082 176.686 176.600 0.008 0.000 1.043 130 E CA 0.125 56.559 56.400 0.057 0.000 0.929 130 E CB 0.407 30.141 29.700 0.056 0.000 0.969 130 E HN 0.509 nan 8.360 nan 0.000 0.462 131 Q N 1.883 121.662 119.800 -0.036 0.000 3.274 131 Q HA 0.466 4.805 4.340 -0.000 0.000 0.303 131 Q C -0.608 175.294 176.000 -0.164 0.000 1.005 131 Q CA -0.801 54.925 55.803 -0.129 0.000 0.831 131 Q CB 0.811 29.421 28.738 -0.214 0.000 1.538 131 Q HN 0.276 nan 8.270 nan 0.000 0.481 132 E N -0.324 119.747 120.200 -0.214 0.000 2.202 132 E HA 0.458 4.808 4.350 -0.000 0.000 0.272 132 E C -1.111 175.320 176.600 -0.282 0.000 0.951 132 E CA -0.590 55.735 56.400 -0.125 0.000 0.813 132 E CB 1.132 30.803 29.700 -0.048 0.000 1.151 132 E HN 0.357 nan 8.360 nan 0.000 0.398 133 Y N 0.088 120.381 120.300 -0.011 0.000 2.496 133 Y HA 0.126 4.675 4.550 -0.000 0.000 0.331 133 Y C 1.416 177.311 175.900 -0.009 0.000 1.140 133 Y CA -0.499 57.597 58.100 -0.007 0.000 1.166 133 Y CB 1.702 40.152 38.460 -0.016 0.000 1.249 133 Y HN 0.486 nan 8.280 nan 0.000 0.479 134 S N -0.074 115.712 115.700 0.143 0.000 2.383 134 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 134 S C 0.242 174.885 174.600 0.071 0.000 1.026 134 S CA 0.801 59.047 58.200 0.077 0.000 0.981 134 S CB -0.083 63.152 63.200 0.059 0.000 0.818 134 S HN 0.644 nan 8.310 nan 0.000 0.472 135 C N 1.516 120.870 119.300 0.091 0.000 2.608 135 C HA 0.724 5.184 4.460 -0.000 0.000 0.325 135 C C -1.180 173.811 174.990 0.002 0.000 1.147 135 C CA -0.584 58.455 59.018 0.035 0.000 1.359 135 C CB 0.785 28.532 27.740 0.012 0.000 1.912 135 C HN 0.148 nan 8.230 nan 0.000 0.466 136 V N 6.430 126.328 119.914 -0.027 0.000 2.483 136 V HA 0.574 4.694 4.120 -0.000 0.000 0.297 136 V C -0.409 175.636 176.094 -0.081 0.000 1.027 136 V CA -0.421 61.830 62.300 -0.081 0.000 0.855 136 V CB 1.655 33.437 31.823 -0.069 0.000 0.995 136 V HN 0.737 nan 8.190 nan 0.000 0.424 137 V N 4.743 124.590 119.914 -0.111 0.000 2.495 137 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 137 V C -0.114 175.904 176.094 -0.125 0.000 1.031 137 V CA -0.810 61.438 62.300 -0.087 0.000 0.871 137 V CB 1.901 33.693 31.823 -0.051 0.000 0.988 137 V HN 0.841 nan 8.190 nan 0.000 0.432 138 K N 6.585 126.930 120.400 -0.092 0.000 2.323 138 K HA 0.850 5.170 4.320 -0.000 0.000 0.259 138 K C -0.831 175.728 176.600 -0.069 0.000 0.947 138 K CA -0.554 55.669 56.287 -0.107 0.000 0.819 138 K CB 1.496 33.945 32.500 -0.086 0.000 1.109 138 K HN 0.874 nan 8.250 nan 0.000 0.429 139 M N 1.369 120.920 119.600 -0.081 0.000 2.813 139 M HA 0.527 5.007 4.480 -0.000 0.000 0.270 139 M C -2.883 173.406 176.300 -0.019 0.000 1.267 139 M CA -2.385 52.898 55.300 -0.028 0.000 0.822 139 M CB 2.024 34.630 32.600 0.010 0.000 1.671 139 M HN 0.157 nan 8.290 nan 0.000 0.468 140 P HA 0.127 nan 4.420 nan 0.000 0.268 140 P C 0.328 177.669 177.300 0.069 0.000 1.204 140 P CA 0.046 63.166 63.100 0.034 0.000 0.768 140 P CB 0.908 32.629 31.700 0.036 0.000 0.842 141 S N 2.195 117.951 115.700 0.094 0.000 2.382 141 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 141 S C 2.162 176.877 174.600 0.191 0.000 1.027 141 S CA 1.353 59.667 58.200 0.190 0.000 0.991 141 S CB -1.550 61.815 63.200 0.276 0.000 0.823 141 S HN 0.528 nan 8.310 nan 0.000 0.469 142 G N 1.459 110.327 108.800 0.114 0.000 2.422 142 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 142 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 142 G C 1.379 176.305 174.900 0.044 0.000 1.140 142 G CA 0.916 46.057 45.100 0.070 0.000 0.775 142 G HN 0.603 nan 8.290 nan 0.000 0.545 143 E N 0.159 120.392 120.200 0.055 0.000 2.051 143 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 143 E C 1.976 178.586 176.600 0.017 0.000 0.991 143 E CA 0.804 57.222 56.400 0.029 0.000 0.799 143 E CB -0.550 29.175 29.700 0.043 0.000 0.748 143 E HN 0.294 nan 8.360 nan 0.000 0.449 144 F N 0.754 120.652 119.950 -0.087 0.000 2.134 144 F HA -0.024 4.502 4.527 -0.001 0.000 0.299 144 F C 2.044 177.768 175.800 -0.127 0.000 1.097 144 F CA 1.553 59.468 58.000 -0.143 0.000 1.264 144 F CB -0.828 38.120 39.000 -0.086 0.000 1.001 144 F HN 0.128 nan 8.300 nan 0.000 0.479 145 A N 0.310 123.064 122.820 -0.110 0.000 1.902 145 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 145 A C 2.231 179.666 177.584 -0.247 0.000 1.181 145 A CA 1.858 53.777 52.037 -0.197 0.000 0.623 145 A CB -0.752 18.225 19.000 -0.039 0.000 0.818 145 A HN 0.348 nan 8.150 nan 0.000 0.443 146 R N -0.087 120.311 120.500 -0.170 0.000 2.092 146 R HA -0.043 4.296 4.340 -0.000 0.000 0.231 146 R C 1.695 177.864 176.300 -0.218 0.000 1.119 146 R CA 1.330 57.338 56.100 -0.153 0.000 0.970 146 R CB -0.639 29.609 30.300 -0.085 0.000 0.864 146 R HN 0.451 nan 8.270 nan 0.000 0.440 147 I N -0.083 120.305 120.570 -0.304 0.000 2.142 147 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 147 I C 2.235 178.100 176.117 -0.419 0.000 1.078 147 I CA 1.017 62.089 61.300 -0.379 0.000 1.343 147 I CB -1.352 36.292 38.000 -0.594 0.000 1.046 147 I HN 0.192 nan 8.210 nan 0.000 0.405 148 C N 0.209 119.170 119.300 -0.565 0.000 2.425 148 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 148 C C 2.995 177.754 174.990 -0.386 0.000 1.280 148 C CA 0.580 59.297 59.018 -0.502 0.000 1.744 148 C CB -1.072 26.285 27.740 -0.639 0.000 1.989 148 C HN 0.454 nan 8.230 nan 0.000 0.491 149 R N 0.949 121.233 120.500 -0.360 0.000 2.066 149 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 149 R C 1.741 177.747 176.300 -0.490 0.000 1.131 149 R CA 1.727 57.601 56.100 -0.376 0.000 0.955 149 R CB -0.351 29.797 30.300 -0.254 0.000 0.851 149 R HN 0.481 nan 8.270 nan 0.000 0.432 150 D N 0.851 121.080 120.400 -0.286 0.000 2.084 150 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 150 D C 1.996 178.202 176.300 -0.155 0.000 0.990 150 D CA 1.190 55.104 54.000 -0.143 0.000 0.826 150 D CB -0.278 40.489 40.800 -0.055 0.000 0.971 150 D HN 0.264 nan 8.370 nan 0.000 0.453 151 L N 0.775 121.900 121.223 -0.163 0.000 2.265 151 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 151 L C 2.292 179.083 176.870 -0.133 0.000 1.117 151 L CA 0.557 55.334 54.840 -0.103 0.000 0.782 151 L CB -0.265 41.748 42.059 -0.076 0.000 0.914 151 L HN -0.084 nan 8.230 nan 0.000 0.441 152 S N -1.473 114.075 115.700 -0.254 0.000 2.474 152 S HA -0.109 4.361 4.470 -0.000 0.000 0.235 152 S C 1.654 176.144 174.600 -0.185 0.000 0.997 152 S CA 0.606 58.653 58.200 -0.255 0.000 0.949 152 S CB -0.282 62.706 63.200 -0.353 0.000 0.766 152 S HN 0.475 nan 8.310 nan 0.000 0.517 153 H N 0.258 119.285 119.070 -0.071 0.000 2.548 153 H HA 0.212 4.768 4.556 -0.000 0.000 0.268 153 H C 1.552 176.855 175.328 -0.042 0.000 0.975 153 H CA 0.478 56.493 56.048 -0.055 0.000 1.195 153 H CB 0.134 29.865 29.762 -0.051 0.000 1.397 153 H HN 0.362 nan 8.280 nan 0.000 0.572 154 I N -1.148 119.456 120.570 0.057 0.000 2.947 154 I HA 0.203 4.372 4.170 -0.000 0.000 0.263 154 I C 1.456 177.578 176.117 0.009 0.000 1.130 154 I CA 0.662 61.980 61.300 0.031 0.000 1.448 154 I CB -0.402 37.612 38.000 0.023 0.000 1.222 154 I HN 0.087 nan 8.210 nan 0.000 0.453 155 G N 0.849 109.644 108.800 -0.009 0.000 2.921 155 G HA2 0.364 4.323 3.960 -0.000 0.000 0.291 155 G HA3 0.364 4.323 3.960 -0.000 0.000 0.291 155 G C -0.474 174.407 174.900 -0.032 0.000 1.370 155 G CA 0.158 45.250 45.100 -0.013 0.000 0.847 155 G HN 0.176 nan 8.290 nan 0.000 0.532 156 D N -1.114 119.272 120.400 -0.024 0.000 2.389 156 D HA 0.385 5.024 4.640 -0.000 0.000 0.206 156 D C 0.824 177.113 176.300 -0.017 0.000 1.055 156 D CA 0.594 54.573 54.000 -0.035 0.000 0.856 156 D CB 0.933 41.718 40.800 -0.024 0.000 0.957 156 D HN 0.593 nan 8.370 nan 0.000 0.509 157 A N 0.313 123.135 122.820 0.002 0.000 2.469 157 A HA 0.618 4.937 4.320 -0.000 0.000 0.299 157 A C -1.378 176.233 177.584 0.045 0.000 1.098 157 A CA -0.798 51.258 52.037 0.031 0.000 0.737 157 A CB 2.651 21.668 19.000 0.028 0.000 1.312 157 A HN 0.088 nan 8.150 nan 0.000 0.414 158 V N 1.866 121.836 119.914 0.093 0.000 2.588 158 V HA 0.621 4.741 4.120 -0.000 0.000 0.304 158 V C -1.068 175.108 176.094 0.136 0.000 1.042 158 V CA -0.471 61.907 62.300 0.131 0.000 0.877 158 V CB 1.738 33.677 31.823 0.193 0.000 0.996 158 V HN 0.785 nan 8.190 nan 0.000 0.425 159 V N 8.354 128.323 119.914 0.092 0.000 2.383 159 V HA 0.463 4.583 4.120 -0.000 0.000 0.275 159 V C 0.122 176.246 176.094 0.049 0.000 1.036 159 V CA -0.227 62.097 62.300 0.040 0.000 0.889 159 V CB 1.268 33.094 31.823 0.004 0.000 0.985 159 V HN 0.713 nan 8.190 nan 0.000 0.459 160 I N 4.368 124.966 120.570 0.046 0.000 2.312 160 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 160 I C 0.202 176.260 176.117 -0.099 0.000 1.008 160 I CA 0.211 61.468 61.300 -0.071 0.000 1.226 160 I CB 1.452 39.487 38.000 0.059 0.000 1.371 160 I HN 0.506 nan 8.210 nan 0.000 0.468 161 S N 4.976 120.574 115.700 -0.169 0.000 2.473 161 S HA 0.560 5.030 4.470 -0.000 0.000 0.307 161 S C -0.743 173.778 174.600 -0.132 0.000 1.094 161 S CA -0.577 57.556 58.200 -0.111 0.000 1.070 161 S CB 1.441 64.594 63.200 -0.079 0.000 1.019 161 S HN 0.591 nan 8.310 nan 0.000 0.480 162 C N 2.610 121.861 119.300 -0.081 0.000 2.455 162 C HA 1.031 5.491 4.460 -0.000 0.000 0.320 162 C C 0.523 175.488 174.990 -0.041 0.000 1.226 162 C CA -0.321 58.656 59.018 -0.069 0.000 1.569 162 C CB 0.344 28.053 27.740 -0.051 0.000 2.200 162 C HN 1.079 nan 8.230 nan 0.000 0.491 163 A N 2.186 124.986 122.820 -0.035 0.000 2.467 163 A HA 0.658 4.978 4.320 -0.000 0.000 0.301 163 A C -1.654 175.920 177.584 -0.017 0.000 1.126 163 A CA -0.792 51.232 52.037 -0.022 0.000 0.632 163 A CB 0.619 19.607 19.000 -0.021 0.000 1.331 163 A HN 0.754 nan 8.150 nan 0.000 0.482 164 K N 0.508 120.901 120.400 -0.011 0.000 2.350 164 K HA 0.423 4.742 4.320 -0.000 0.000 0.279 164 K C -0.746 175.850 176.600 -0.006 0.000 1.027 164 K CA 0.593 56.876 56.287 -0.007 0.000 0.969 164 K CB 0.266 32.763 32.500 -0.005 0.000 0.954 164 K HN 0.580 nan 8.250 nan 0.000 0.474 165 D N -0.370 120.028 120.400 -0.004 0.000 1.839 165 D HA -0.117 4.523 4.640 -0.000 0.000 0.189 165 D C 0.459 176.760 176.300 0.001 0.000 1.186 165 D CA 1.718 55.717 54.000 -0.001 0.000 1.191 165 D CB -1.031 39.769 40.800 -0.001 0.000 1.310 165 D HN 0.851 nan 8.370 nan 0.000 0.607 166 G N -1.112 107.685 108.800 -0.005 0.000 2.356 166 G HA2 0.463 4.423 3.960 -0.000 0.000 0.288 166 G HA3 0.463 4.423 3.960 -0.000 0.000 0.288 166 G C -2.035 172.847 174.900 -0.031 0.000 1.302 166 G CA 0.026 45.124 45.100 -0.004 0.000 0.887 166 G HN 0.781 nan 8.290 nan 0.000 0.521 167 V N -0.088 119.802 119.914 -0.040 0.000 2.735 167 V HA 0.890 5.010 4.120 -0.000 0.000 0.310 167 V C -0.466 175.516 176.094 -0.188 0.000 1.061 167 V CA -0.684 61.528 62.300 -0.148 0.000 0.913 167 V CB 1.657 33.365 31.823 -0.192 0.000 1.005 167 V HN 1.018 nan 8.190 nan 0.000 0.428 168 K N 4.993 125.217 120.400 -0.293 0.000 2.324 168 K HA 0.646 4.965 4.320 -0.000 0.000 0.253 168 K C -1.911 174.473 176.600 -0.360 0.000 0.932 168 K CA -0.554 55.620 56.287 -0.188 0.000 0.799 168 K CB 1.616 34.079 32.500 -0.061 0.000 1.154 168 K HN 0.580 nan 8.250 nan 0.000 0.425 169 F N 1.508 121.489 119.950 0.051 0.000 2.449 169 F HA 0.396 4.923 4.527 -0.000 0.000 0.342 169 F C -0.157 175.663 175.800 0.032 0.000 1.127 169 F CA -0.589 57.444 58.000 0.056 0.000 0.975 169 F CB 2.204 41.239 39.000 0.059 0.000 1.146 169 F HN 0.273 nan 8.300 nan 0.000 0.444 170 S N 1.886 117.683 115.700 0.162 0.000 2.526 170 S HA 0.942 5.412 4.470 -0.000 0.000 0.293 170 S C -0.811 173.835 174.600 0.078 0.000 1.092 170 S CA -0.779 57.479 58.200 0.097 0.000 0.980 170 S CB 1.985 65.216 63.200 0.052 0.000 1.048 170 S HN 0.793 nan 8.310 nan 0.000 0.483 171 A N 1.736 124.588 122.820 0.054 0.000 2.572 171 A HA 0.909 5.229 4.320 -0.000 0.000 0.295 171 A C -0.743 176.854 177.584 0.023 0.000 1.072 171 A CA -0.815 51.242 52.037 0.034 0.000 0.691 171 A CB 1.595 20.610 19.000 0.024 0.000 1.291 171 A HN 1.085 nan 8.150 nan 0.000 0.404 172 S N 0.074 115.783 115.700 0.015 0.000 2.540 172 S HA 0.930 5.400 4.470 -0.000 0.000 0.275 172 S C -0.194 174.411 174.600 0.007 0.000 1.123 172 S CA -0.008 58.199 58.200 0.011 0.000 0.907 172 S CB 1.579 64.785 63.200 0.009 0.000 1.081 172 S HN 2.328 nan 8.310 nan 0.000 0.476 173 G N 0.971 109.775 108.800 0.007 0.000 2.682 173 G HA2 0.507 4.467 3.960 -0.000 0.000 0.303 173 G HA3 0.507 4.467 3.960 -0.000 0.000 0.303 173 G C 0.161 175.064 174.900 0.004 0.000 1.341 173 G CA -0.182 44.921 45.100 0.005 0.000 0.784 173 G HN 0.830 nan 8.290 nan 0.000 0.497 174 E N -0.780 119.422 120.200 0.003 0.000 2.160 174 E HA -0.184 4.165 4.350 -0.000 0.000 0.195 174 E C 2.049 178.650 176.600 0.001 0.000 0.991 174 E CA 1.832 58.233 56.400 0.001 0.000 0.810 174 E CB -0.389 29.311 29.700 -0.000 0.000 0.742 174 E HN 0.415 nan 8.360 nan 0.000 0.466 175 L N -2.122 119.102 121.223 0.002 0.000 2.554 175 L HA 0.472 4.812 4.340 -0.000 0.000 0.226 175 L C 0.860 177.731 176.870 0.003 0.000 1.137 175 L CA 0.763 55.604 54.840 0.001 0.000 0.863 175 L CB 0.345 42.404 42.059 0.000 0.000 0.985 175 L HN 0.275 nan 8.230 nan 0.000 0.451 176 G N 0.168 108.971 108.800 0.005 0.000 2.278 176 G HA2 0.137 4.097 3.960 -0.000 0.000 0.265 176 G HA3 0.137 4.097 3.960 -0.000 0.000 0.265 176 G C -1.692 173.214 174.900 0.010 0.000 1.329 176 G CA -0.381 44.722 45.100 0.006 0.000 1.017 176 G HN 0.710 nan 8.290 nan 0.000 0.472 177 N N -0.927 117.780 118.700 0.011 0.000 2.357 177 N HA 0.800 5.539 4.740 -0.000 0.000 0.284 177 N C -0.216 175.305 175.510 0.019 0.000 1.236 177 N CA -0.017 53.043 53.050 0.015 0.000 0.774 177 N CB 2.079 40.574 38.487 0.014 0.000 1.534 177 N HN 1.502 nan 8.380 nan 0.000 0.478 178 G N -0.423 108.392 108.800 0.026 0.000 2.660 178 G HA2 0.562 4.521 3.960 -0.000 0.000 0.294 178 G HA3 0.562 4.521 3.960 -0.000 0.000 0.294 178 G C -1.872 173.055 174.900 0.046 0.000 1.369 178 G CA -0.910 44.209 45.100 0.032 0.000 0.912 178 G HN 0.980 nan 8.290 nan 0.000 0.479 179 N N 0.231 118.963 118.700 0.053 0.000 2.336 179 N HA 0.401 5.140 4.740 -0.000 0.000 0.290 179 N C -1.601 173.963 175.510 0.091 0.000 1.058 179 N CA -0.667 52.429 53.050 0.076 0.000 0.865 179 N CB 2.402 40.923 38.487 0.056 0.000 1.581 179 N HN 0.246 nan 8.380 nan 0.000 0.480 180 I N 0.974 121.635 120.570 0.151 0.000 2.406 180 I HA 0.363 4.532 4.170 -0.000 0.000 0.290 180 I C 0.126 176.383 176.117 0.233 0.000 0.999 180 I CA -0.508 60.890 61.300 0.164 0.000 1.124 180 I CB 1.461 39.546 38.000 0.142 0.000 1.289 180 I HN 0.627 nan 8.210 nan 0.000 0.441 181 K N 7.304 127.796 120.400 0.154 0.000 2.292 181 K HA 0.709 5.029 4.320 -0.000 0.000 0.257 181 K C -1.692 174.990 176.600 0.136 0.000 0.940 181 K CA -0.557 55.809 56.287 0.132 0.000 0.811 181 K CB 1.668 34.210 32.500 0.070 0.000 1.120 181 K HN 0.546 nan 8.250 nan 0.000 0.428 182 L N 2.867 124.181 121.223 0.152 0.000 2.333 182 L HA 0.411 4.751 4.340 -0.000 0.000 0.280 182 L C -0.699 176.217 176.870 0.077 0.000 1.004 182 L CA -0.758 54.162 54.840 0.133 0.000 0.820 182 L CB 2.140 44.325 42.059 0.210 0.000 1.247 182 L HN 0.645 nan 8.230 nan 0.000 0.416 183 S N 1.633 117.366 115.700 0.055 0.000 2.503 183 S HA 0.391 4.860 4.470 -0.000 0.000 0.301 183 S C -0.646 173.972 174.600 0.029 0.000 1.087 183 S CA -0.831 57.390 58.200 0.034 0.000 1.042 183 S CB 1.916 65.132 63.200 0.027 0.000 1.043 183 S HN 0.493 nan 8.310 nan 0.000 0.489 184 Q N 1.941 121.753 119.800 0.019 0.000 2.304 184 Q HA 0.094 4.434 4.340 -0.000 0.000 0.301 184 Q C 0.725 176.733 176.000 0.013 0.000 1.063 184 Q CA 0.272 56.084 55.803 0.014 0.000 0.947 184 Q CB 0.135 28.877 28.738 0.007 0.000 1.201 184 Q HN 0.772 nan 8.270 nan 0.000 0.389 185 T N -1.188 113.373 114.554 0.012 0.000 2.824 185 T HA 0.480 4.830 4.350 -0.000 0.000 0.277 185 T C 0.388 175.092 174.700 0.007 0.000 0.975 185 T CA -0.649 61.458 62.100 0.010 0.000 0.966 185 T CB 1.431 70.306 68.868 0.011 0.000 1.054 185 T HN 0.616 nan 8.240 nan 0.000 0.533 192 E N -0.245 119.955 120.200 0.001 0.000 3.001 192 E HA 0.162 4.511 4.350 -0.000 0.000 0.211 192 E C 0.356 176.962 176.600 0.010 0.000 1.026 192 E CA 0.145 56.549 56.400 0.007 0.000 1.614 192 E CB 0.655 30.361 29.700 0.010 0.000 1.672 192 E HN -0.042 nan 8.360 nan 0.000 0.869 193 E N 0.776 120.981 120.200 0.009 0.000 2.651 193 E HA 0.361 4.711 4.350 -0.000 0.000 0.208 193 E C -0.343 176.264 176.600 0.011 0.000 0.997 193 E CA -0.060 56.348 56.400 0.012 0.000 1.020 193 E CB 1.464 31.171 29.700 0.012 0.000 1.052 193 E HN 0.123 nan 8.360 nan 0.000 0.465 194 A N 0.346 123.170 122.820 0.006 0.000 2.322 194 A HA 0.688 5.008 4.320 -0.000 0.000 0.327 194 A C -0.306 177.281 177.584 0.005 0.000 1.134 194 A CA -0.567 51.473 52.037 0.006 0.000 0.831 194 A CB 1.438 20.438 19.000 0.001 0.000 1.288 194 A HN -0.008 nan 8.150 nan 0.000 0.472 195 V N 1.363 121.282 119.914 0.008 0.000 2.487 195 V HA 0.625 4.745 4.120 -0.000 0.000 0.298 195 V C -0.026 176.070 176.094 0.003 0.000 1.028 195 V CA -0.115 62.191 62.300 0.010 0.000 0.860 195 V CB 1.607 33.447 31.823 0.029 0.000 0.991 195 V HN 1.112 nan 8.190 nan 0.000 0.427 196 T N 3.009 117.558 114.554 -0.008 0.000 2.841 196 T HA 0.839 5.189 4.350 -0.000 0.000 0.283 196 T C -0.858 173.832 174.700 -0.017 0.000 1.000 196 T CA -0.557 61.535 62.100 -0.013 0.000 0.977 196 T CB 1.574 70.430 68.868 -0.020 0.000 0.979 196 T HN 0.357 nan 8.240 nan 0.000 0.446 197 I N 2.110 122.673 120.570 -0.012 0.000 2.468 197 I HA 0.365 4.535 4.170 -0.000 0.000 0.285 197 I C -0.330 175.778 176.117 -0.014 0.000 1.039 197 I CA -0.730 60.561 61.300 -0.016 0.000 1.074 197 I CB 2.094 40.089 38.000 -0.009 0.000 1.228 197 I HN 0.664 nan 8.210 nan 0.000 0.436 198 E N 7.228 127.418 120.200 -0.017 0.000 2.114 198 E HA 0.484 4.834 4.350 -0.000 0.000 0.266 198 E C -0.903 175.695 176.600 -0.005 0.000 0.896 198 E CA -0.532 55.862 56.400 -0.010 0.000 0.750 198 E CB 2.455 32.149 29.700 -0.010 0.000 1.121 198 E HN 0.472 nan 8.360 nan 0.000 0.413 199 M N 3.734 123.332 119.600 -0.002 0.000 2.243 199 M HA 0.246 4.726 4.480 -0.000 0.000 0.324 199 M C 0.058 176.361 176.300 0.005 0.000 1.031 199 M CA -0.326 54.975 55.300 0.002 0.000 0.949 199 M CB 1.227 33.825 32.600 -0.004 0.000 1.615 199 M HN 0.381 nan 8.290 nan 0.000 0.430 200 N N 3.004 121.711 118.700 0.011 0.000 2.409 200 N HA 0.047 4.787 4.740 -0.000 0.000 0.174 200 N C -0.905 174.608 175.510 0.006 0.000 1.037 200 N CA 0.763 53.819 53.050 0.009 0.000 0.898 200 N CB 0.729 39.224 38.487 0.014 0.000 1.010 200 N HN 0.845 nan 8.380 nan 0.000 0.445 201 E N -0.876 119.329 120.200 0.007 0.000 2.393 201 E HA 0.312 4.662 4.350 -0.000 0.000 0.282 201 E C -3.157 173.446 176.600 0.004 0.000 1.096 201 E CA -1.473 54.930 56.400 0.004 0.000 0.866 201 E CB 0.763 30.465 29.700 0.004 0.000 1.232 201 E HN -0.183 nan 8.360 nan 0.000 0.431 202 P HA 0.080 nan 4.420 nan 0.000 0.265 202 P C -0.930 176.369 177.300 -0.001 0.000 1.187 202 P CA -0.051 63.046 63.100 -0.006 0.000 0.766 202 P CB 0.595 32.290 31.700 -0.009 0.000 0.820 203 V N 3.354 123.266 119.914 -0.002 0.000 2.760 203 V HA 0.477 4.596 4.120 -0.000 0.000 0.309 203 V C -0.448 175.643 176.094 -0.005 0.000 1.077 203 V CA -0.550 61.754 62.300 0.008 0.000 0.910 203 V CB 1.986 33.829 31.823 0.034 0.000 1.008 203 V HN 0.460 nan 8.190 nan 0.000 0.424 204 Q N 3.616 123.411 119.800 -0.009 0.000 2.274 204 Q HA 0.812 5.152 4.340 -0.000 0.000 0.268 204 Q C -2.201 173.773 176.000 -0.045 0.000 1.015 204 Q CA -0.518 55.269 55.803 -0.027 0.000 0.775 204 Q CB 2.208 30.926 28.738 -0.033 0.000 1.256 204 Q HN 0.766 nan 8.270 nan 0.000 0.442 205 L N 1.624 122.807 121.223 -0.066 0.000 2.424 205 L HA 0.628 4.968 4.340 -0.000 0.000 0.258 205 L C -0.790 175.879 176.870 -0.336 0.000 0.995 205 L CA -0.699 54.008 54.840 -0.221 0.000 0.821 205 L CB 2.885 44.812 42.059 -0.220 0.000 1.383 205 L HN 0.551 nan 8.230 nan 0.000 0.410 206 T N 1.069 115.306 114.554 -0.529 0.000 2.807 206 T HA 0.732 5.082 4.350 -0.000 0.000 0.279 206 T C -1.045 173.267 174.700 -0.647 0.000 0.993 206 T CA -0.301 61.569 62.100 -0.384 0.000 0.970 206 T CB 0.809 69.563 68.868 -0.191 0.000 0.950 206 T HN 0.115 nan 8.240 nan 0.000 0.441 207 F N 0.905 120.892 119.950 0.062 0.000 2.603 207 F HA 0.696 5.222 4.527 -0.000 0.000 0.317 207 F C 0.290 176.123 175.800 0.055 0.000 1.066 207 F CA -1.419 56.621 58.000 0.068 0.000 0.941 207 F CB 1.372 40.429 39.000 0.095 0.000 1.291 207 F HN 0.606 nan 8.300 nan 0.000 0.472 208 A N 2.260 125.246 122.820 0.277 0.000 2.362 208 A HA 0.462 4.782 4.320 -0.000 0.000 0.276 208 A C 0.769 178.409 177.584 0.094 0.000 1.153 208 A CA -0.316 51.830 52.037 0.181 0.000 0.813 208 A CB 0.136 19.305 19.000 0.282 0.000 1.081 208 A HN 0.969 nan 8.150 nan 0.000 0.507 209 L N 2.012 123.226 121.223 -0.016 0.000 2.201 209 L HA -0.130 4.209 4.340 -0.000 0.000 0.212 209 L C 2.705 179.399 176.870 -0.293 0.000 1.105 209 L CA 1.379 56.136 54.840 -0.139 0.000 0.775 209 L CB -0.334 41.636 42.059 -0.148 0.000 0.913 209 L HN 0.975 nan 8.230 nan 0.000 0.440 210 R N -0.386 119.919 120.500 -0.325 0.000 2.091 210 R HA -0.232 4.107 4.340 -0.000 0.000 0.238 210 R C 2.260 177.997 176.300 -0.940 0.000 1.136 210 R CA 1.954 57.678 56.100 -0.627 0.000 0.959 210 R CB -0.330 29.626 30.300 -0.574 0.000 0.856 210 R HN 0.249 nan 8.270 nan 0.000 0.437 211 Y N 0.567 120.595 120.300 -0.453 0.000 2.220 211 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 211 Y C 2.196 177.512 175.900 -0.974 0.000 1.129 211 Y CA 1.087 58.899 58.100 -0.480 0.000 1.161 211 Y CB -0.207 38.077 38.460 -0.292 0.000 0.997 211 Y HN 0.007 nan 8.280 nan 0.000 0.522 212 L N -0.060 120.781 121.223 -0.637 0.000 2.079 212 L HA -0.263 4.076 4.340 -0.000 0.000 0.210 212 L C 1.824 178.429 176.870 -0.442 0.000 1.081 212 L CA 1.186 55.672 54.840 -0.589 0.000 0.752 212 L CB -0.497 41.401 42.059 -0.269 0.000 0.896 212 L HN 0.319 nan 8.230 nan 0.000 0.433 213 N N -0.539 117.877 118.700 -0.473 0.000 2.459 213 N HA -0.116 4.624 4.740 -0.000 0.000 0.181 213 N C 1.662 177.014 175.510 -0.264 0.000 1.046 213 N CA 1.063 53.878 53.050 -0.391 0.000 0.904 213 N CB -0.016 38.202 38.487 -0.449 0.000 0.964 213 N HN 0.218 nan 8.380 nan 0.000 0.444 214 F N 0.388 120.187 119.950 -0.252 0.000 2.187 214 F HA 0.050 4.576 4.527 -0.001 0.000 0.295 214 F C 1.918 177.691 175.800 -0.046 0.000 1.091 214 F CA 0.229 58.155 58.000 -0.122 0.000 1.308 214 F CB -0.777 38.180 39.000 -0.071 0.000 1.030 214 F HN -0.094 nan 8.300 nan 0.000 0.487 215 F N 0.700 120.547 119.950 -0.171 0.000 2.126 215 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 215 F C 2.756 178.406 175.800 -0.250 0.000 1.096 215 F CA 1.548 59.181 58.000 -0.612 0.000 1.255 215 F CB -2.269 36.447 39.000 -0.474 0.000 0.997 215 F HN 0.025 nan 8.300 nan 0.000 0.479 216 T N -2.294 112.335 114.554 0.126 0.000 3.155 216 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 216 T C 1.543 176.237 174.700 -0.010 0.000 1.160 216 T CA 0.462 62.623 62.100 0.101 0.000 1.075 216 T CB -0.272 68.609 68.868 0.020 0.000 0.921 216 T HN -0.006 nan 8.240 nan 0.000 0.533 217 K N 1.071 121.467 120.400 -0.006 0.000 2.432 217 K HA 0.301 4.621 4.320 -0.000 0.000 0.196 217 K C 2.051 178.615 176.600 -0.060 0.000 1.038 217 K CA 0.799 57.086 56.287 0.001 0.000 0.986 217 K CB -0.367 32.174 32.500 0.067 0.000 0.782 217 K HN 0.571 nan 8.250 nan 0.000 0.485 218 A N 0.543 123.247 122.820 -0.193 0.000 2.251 218 A HA 0.017 4.337 4.320 -0.000 0.000 0.209 218 A C 1.859 179.159 177.584 -0.472 0.000 1.187 218 A CA 0.540 52.353 52.037 -0.372 0.000 0.823 218 A CB -0.384 18.272 19.000 -0.573 0.000 0.846 218 A HN 0.153 nan 8.150 nan 0.000 0.486 219 T N 1.982 116.377 114.554 -0.265 0.000 2.653 219 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 219 T C -0.237 174.477 174.700 0.024 0.000 1.035 219 T CA 2.006 64.099 62.100 -0.012 0.000 1.154 219 T CB -1.120 67.786 68.868 0.063 0.000 0.862 219 T HN 0.537 nan 8.240 nan 0.000 0.441 220 P HA 0.040 nan 4.420 nan 0.000 0.228 220 P C 1.286 178.594 177.300 0.013 0.000 1.151 220 P CA 0.773 63.877 63.100 0.007 0.000 0.770 220 P CB -0.272 31.425 31.700 -0.005 0.000 0.786 221 L N -1.604 119.622 121.223 0.005 0.000 2.313 221 L HA 0.077 4.417 4.340 -0.000 0.000 0.214 221 L C 1.319 178.236 176.870 0.078 0.000 1.119 221 L CA 0.622 55.478 54.840 0.027 0.000 0.809 221 L CB -0.091 41.974 42.059 0.009 0.000 0.933 221 L HN 0.021 nan 8.230 nan 0.000 0.449 222 S N -2.532 113.246 115.700 0.130 0.000 2.547 222 S HA 0.269 4.738 4.470 -0.000 0.000 0.270 222 S C 0.491 175.173 174.600 0.136 0.000 1.150 222 S CA -0.589 57.696 58.200 0.140 0.000 0.850 222 S CB 1.862 65.177 63.200 0.193 0.000 1.118 222 S HN -0.046 nan 8.310 nan 0.000 0.461 223 S N 1.281 117.032 115.700 0.083 0.000 2.489 223 S HA 0.136 4.606 4.470 -0.000 0.000 0.228 223 S C 0.818 175.454 174.600 0.060 0.000 0.995 223 S CA 0.741 58.980 58.200 0.066 0.000 0.934 223 S CB 0.063 63.286 63.200 0.039 0.000 0.771 223 S HN 0.776 nan 8.310 nan 0.000 0.522 224 T N 0.404 114.985 114.554 0.047 0.000 2.924 224 T HA 0.667 5.017 4.350 -0.000 0.000 0.291 224 T C -1.413 173.235 174.700 -0.086 0.000 1.045 224 T CA -0.590 61.504 62.100 -0.011 0.000 1.015 224 T CB 1.804 70.651 68.868 -0.034 0.000 1.103 224 T HN -0.088 nan 8.240 nan 0.000 0.496 225 V N 3.065 122.856 119.914 -0.204 0.000 2.888 225 V HA 0.834 4.954 4.120 -0.000 0.000 0.309 225 V C -0.754 175.096 176.094 -0.406 0.000 1.114 225 V CA -0.262 61.754 62.300 -0.474 0.000 0.940 225 V CB 2.383 33.830 31.823 -0.627 0.000 1.021 225 V HN 1.225 nan 8.190 nan 0.000 0.426 226 T N 4.990 119.275 114.554 -0.448 0.000 2.824 226 T HA 0.743 5.093 4.350 -0.000 0.000 0.282 226 T C -0.898 173.546 174.700 -0.426 0.000 0.993 226 T CA -0.638 61.246 62.100 -0.360 0.000 0.967 226 T CB 1.213 69.916 68.868 -0.276 0.000 0.960 226 T HN 0.616 nan 8.240 nan 0.000 0.441 227 L N 2.501 123.492 121.223 -0.386 0.000 2.313 227 L HA 0.673 5.013 4.340 -0.000 0.000 0.283 227 L C -0.013 176.654 176.870 -0.339 0.000 1.013 227 L CA -0.933 53.674 54.840 -0.387 0.000 0.816 227 L CB 1.880 43.732 42.059 -0.345 0.000 1.236 227 L HN 0.657 nan 8.230 nan 0.000 0.419 228 S N 4.293 119.722 115.700 -0.452 0.000 2.478 228 S HA 0.795 5.265 4.470 -0.000 0.000 0.312 228 S C -0.442 173.864 174.600 -0.490 0.000 1.094 228 S CA -0.647 57.195 58.200 -0.596 0.000 1.081 228 S CB 1.587 64.111 63.200 -1.126 0.000 1.007 228 S HN 0.513 nan 8.310 nan 0.000 0.475 229 M N 2.032 121.555 119.600 -0.128 0.000 2.501 229 M HA 0.591 5.071 4.480 -0.000 0.000 0.293 229 M C -0.783 175.700 176.300 0.305 0.000 1.192 229 M CA -0.474 54.908 55.300 0.137 0.000 0.886 229 M CB 2.579 35.249 32.600 0.117 0.000 1.710 229 M HN 0.514 nan 8.290 nan 0.000 0.457 230 S N 0.595 116.482 115.700 0.311 0.000 2.550 230 S HA 0.732 5.201 4.470 -0.000 0.000 0.270 230 S C -0.953 173.731 174.600 0.139 0.000 1.145 230 S CA -0.875 57.439 58.200 0.190 0.000 0.852 230 S CB 2.076 65.350 63.200 0.124 0.000 1.119 230 S HN 0.821 nan 8.310 nan 0.000 0.465 231 A N 1.636 124.502 122.820 0.077 0.000 2.531 231 A HA 0.357 4.676 4.320 -0.000 0.000 0.236 231 A C 0.407 178.022 177.584 0.052 0.000 1.062 231 A CA 0.339 52.406 52.037 0.050 0.000 0.760 231 A CB -0.367 18.646 19.000 0.023 0.000 0.995 231 A HN 0.943 nan 8.150 nan 0.000 0.501 232 D N -1.415 119.008 120.400 0.039 0.000 2.792 232 D HA -0.172 4.467 4.640 -0.000 0.000 0.231 232 D C 0.075 176.417 176.300 0.071 0.000 1.160 232 D CA 1.537 55.560 54.000 0.039 0.000 0.697 232 D CB -1.949 38.863 40.800 0.020 0.000 1.070 232 D HN 1.202 nan 8.370 nan 0.000 0.426 233 V N -4.860 115.128 119.914 0.124 0.000 3.078 233 V HA 0.743 4.863 4.120 -0.000 0.000 0.311 233 V C -2.743 173.508 176.094 0.262 0.000 1.138 233 V CA -2.152 60.246 62.300 0.164 0.000 1.007 233 V CB 2.459 34.370 31.823 0.147 0.000 1.045 233 V HN -0.310 nan 8.190 nan 0.000 0.432 234 P HA 0.288 nan 4.420 nan 0.000 0.268 234 P C -0.547 176.942 177.300 0.314 0.000 1.205 234 P CA -0.090 63.211 63.100 0.335 0.000 0.771 234 P CB 0.444 32.340 31.700 0.327 0.000 0.858 235 L N 4.554 125.901 121.223 0.207 0.000 2.417 235 L HA 0.333 4.672 4.340 -0.000 0.000 0.268 235 L C -0.907 175.851 176.870 -0.186 0.000 1.158 235 L CA 0.069 54.852 54.840 -0.094 0.000 0.819 235 L CB 0.705 42.362 42.059 -0.670 0.000 1.112 235 L HN 0.080 nan 8.230 nan 0.000 0.458 236 V N 5.258 124.944 119.914 -0.381 0.000 2.483 236 V HA 0.490 4.609 4.120 -0.000 0.000 0.297 236 V C -0.572 175.236 176.094 -0.475 0.000 1.027 236 V CA -0.667 61.288 62.300 -0.575 0.000 0.855 236 V CB 1.676 33.037 31.823 -0.769 0.000 0.995 236 V HN 0.574 nan 8.190 nan 0.000 0.424 237 V N 4.300 123.981 119.914 -0.388 0.000 2.409 237 V HA 0.523 4.642 4.120 -0.000 0.000 0.291 237 V C -0.184 175.754 176.094 -0.261 0.000 1.020 237 V CA -0.463 61.651 62.300 -0.309 0.000 0.848 237 V CB 1.675 33.447 31.823 -0.084 0.000 0.990 237 V HN 0.977 nan 8.190 nan 0.000 0.430 238 E N 3.783 123.753 120.200 -0.383 0.000 2.222 238 E HA 0.576 4.925 4.350 -0.000 0.000 0.267 238 E C -2.001 174.371 176.600 -0.379 0.000 0.884 238 E CA -0.658 55.568 56.400 -0.290 0.000 0.764 238 E CB 1.860 31.372 29.700 -0.314 0.000 1.169 238 E HN 0.620 nan 8.360 nan 0.000 0.413 239 Y N 2.646 122.927 120.300 -0.032 0.000 2.331 239 Y HA 0.321 4.870 4.550 -0.000 0.000 0.334 239 Y C -0.087 175.826 175.900 0.022 0.000 0.960 239 Y CA -1.099 57.008 58.100 0.011 0.000 1.130 239 Y CB 1.446 39.947 38.460 0.067 0.000 1.164 239 Y HN 0.215 nan 8.280 nan 0.000 0.458 240 K N 4.222 124.699 120.400 0.128 0.000 2.234 240 K HA 0.336 4.656 4.320 -0.000 0.000 0.282 240 K C -0.535 176.126 176.600 0.101 0.000 1.039 240 K CA -0.377 55.974 56.287 0.106 0.000 0.928 240 K CB 1.240 33.770 32.500 0.050 0.000 1.039 240 K HN 0.571 nan 8.250 nan 0.000 0.470 241 I N 2.707 123.325 120.570 0.079 0.000 2.276 241 I HA 0.074 4.244 4.170 -0.000 0.000 0.290 241 I C 0.553 176.678 176.117 0.014 0.000 1.109 241 I CA -1.121 60.203 61.300 0.039 0.000 1.229 241 I CB -0.306 37.703 38.000 0.014 0.000 1.452 241 I HN 0.543 nan 8.210 nan 0.000 0.497 242 A N 6.497 129.326 122.820 0.015 0.000 2.407 242 A HA -0.164 4.156 4.320 -0.000 0.000 0.303 242 A C 0.860 178.436 177.584 -0.013 0.000 0.910 242 A CA 0.602 52.641 52.037 0.003 0.000 1.219 242 A CB -0.753 18.247 19.000 -0.000 0.000 0.726 242 A HN 0.833 nan 8.150 nan 0.000 0.375 243 D N 1.371 121.767 120.400 -0.007 0.000 2.686 243 D HA -0.208 4.432 4.640 -0.000 0.000 0.235 243 D C 0.518 176.798 176.300 -0.033 0.000 1.160 243 D CA 1.461 55.453 54.000 -0.014 0.000 0.645 243 D CB -0.643 40.148 40.800 -0.015 0.000 1.039 243 D HN 0.679 nan 8.370 nan 0.000 0.423 244 M N -1.900 117.681 119.600 -0.033 0.000 1.918 244 M HA 0.266 4.746 4.480 -0.000 0.000 0.192 244 M C 1.354 177.632 176.300 -0.037 0.000 1.474 244 M CA 1.552 56.818 55.300 -0.057 0.000 0.927 244 M CB 0.883 33.429 32.600 -0.090 0.000 1.567 244 M HN 0.290 nan 8.290 nan 0.000 0.581 245 G N 0.014 108.794 108.800 -0.033 0.000 2.601 245 G HA2 0.243 4.202 3.960 -0.000 0.000 0.080 245 G HA3 0.243 4.202 3.960 -0.000 0.000 0.080 245 G C -1.159 173.733 174.900 -0.012 0.000 1.046 245 G CA -0.066 44.989 45.100 -0.076 0.000 1.143 245 G HN 0.617 nan 8.290 nan 0.000 0.507 246 H N -1.536 117.527 119.070 -0.012 0.000 2.932 246 H HA 0.707 5.262 4.556 -0.000 0.000 0.307 246 H C -2.300 172.998 175.328 -0.050 0.000 1.391 246 H CA -0.841 55.196 56.048 -0.018 0.000 1.130 246 H CB 1.757 31.501 29.762 -0.030 0.000 1.836 246 H HN 0.985 nan 8.280 nan 0.000 0.522 247 L N 1.700 123.030 121.223 0.179 0.000 2.406 247 L HA 0.434 4.774 4.340 -0.000 0.000 0.270 247 L C -1.037 175.796 176.870 -0.062 0.000 0.982 247 L CA -0.277 54.551 54.840 -0.019 0.000 0.843 247 L CB 1.429 43.433 42.059 -0.091 0.000 1.225 247 L HN 0.593 nan 8.230 nan 0.000 0.412 248 K N 4.687 124.997 120.400 -0.150 0.000 2.221 248 K HA 0.551 4.871 4.320 -0.000 0.000 0.258 248 K C -1.664 174.693 176.600 -0.406 0.000 0.944 248 K CA -0.583 55.558 56.287 -0.242 0.000 0.823 248 K CB 1.959 34.359 32.500 -0.168 0.000 1.113 248 K HN 0.392 nan 8.250 nan 0.000 0.431 249 Y N 1.235 121.298 120.300 -0.395 0.000 2.393 249 Y HA 0.358 4.907 4.550 -0.001 0.000 0.341 249 Y C -0.714 174.858 175.900 -0.546 0.000 0.988 249 Y CA -0.791 56.966 58.100 -0.572 0.000 1.078 249 Y CB 1.309 38.918 38.460 -1.419 0.000 1.203 249 Y HN 0.415 nan 8.280 nan 0.000 0.453 250 Y N 2.803 123.053 120.300 -0.083 0.000 2.429 250 Y HA 0.640 5.189 4.550 -0.001 0.000 0.342 250 Y C -0.967 175.022 175.900 0.148 0.000 1.004 250 Y CA -1.148 56.960 58.100 0.014 0.000 1.075 250 Y CB 1.960 40.431 38.460 0.019 0.000 1.214 250 Y HN 0.451 nan 8.280 nan 0.000 0.455 251 L N 2.676 124.081 121.223 0.304 0.000 2.439 251 L HA 0.856 5.196 4.340 -0.000 0.000 0.270 251 L C -0.728 176.322 176.870 0.300 0.000 0.972 251 L CA -0.787 54.233 54.840 0.300 0.000 0.836 251 L CB 1.395 43.638 42.059 0.305 0.000 1.255 251 L HN 0.694 nan 8.230 nan 0.000 0.404 252 A N 7.345 130.300 122.820 0.224 0.000 2.450 252 A HA 0.637 4.957 4.320 -0.000 0.000 0.255 252 A C -2.346 175.412 177.584 0.291 0.000 1.096 252 A CA -0.818 51.353 52.037 0.222 0.000 0.778 252 A CB -0.634 18.435 19.000 0.113 0.000 1.031 252 A HN 0.612 nan 8.150 nan 0.000 0.494 253 P HA 0.200 nan 4.420 nan 0.000 0.275 253 P C -0.847 176.416 177.300 -0.061 0.000 1.266 253 P CA -0.376 62.691 63.100 -0.053 0.000 0.793 253 P CB 0.650 32.189 31.700 -0.269 0.000 1.074 254 K N 1.175 121.484 120.400 -0.152 0.000 2.234 254 K HA 0.473 4.793 4.320 -0.000 0.000 0.282 254 K C 0.314 176.870 176.600 -0.074 0.000 1.039 254 K CA -0.336 55.910 56.287 -0.069 0.000 0.928 254 K CB 0.100 32.565 32.500 -0.058 0.000 1.039 254 K HN 0.468 nan 8.250 nan 0.000 0.470 255 I N 0.000 120.550 120.570 -0.033 0.000 2.984 255 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 255 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 255 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494