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 1xo7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPVVTDKVYF DITIGDEPVG RVVIGLFGND VPKTVENFKQ LASGENGFGY DATA SEQUENCE KGSIFHRVIR NFMIQGGDFT NFDGTGGKSI YGTRFDDENL KIKHFVGAVS DATA SEQUENCE MANAGPNSNG SQFFVTTAPT PWLDGRHVVF GKVVEGMDVV KKVENTKTGL DATA SEQUENCE NDKPKKAVKI NDCGVL 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 0.000 176.088 176.300 -0.353 0.000 1.140 1 M CA 0.000 55.128 55.300 -0.287 0.000 0.988 1 M CB 0.000 32.430 32.600 -0.284 0.000 1.302 2 P HA 0.262 nan 4.420 nan 0.000 0.268 2 P C -1.158 175.820 177.300 -0.537 0.000 1.205 2 P CA -0.518 62.131 63.100 -0.751 0.000 0.771 2 P CB 0.389 31.117 31.700 -1.620 0.000 0.858 3 V N 3.551 123.314 119.914 -0.252 0.000 2.488 3 V HA 0.045 4.165 4.120 -0.000 0.000 0.277 3 V C 0.568 176.752 176.094 0.151 0.000 1.046 3 V CA -0.542 61.733 62.300 -0.041 0.000 0.986 3 V CB 1.218 33.024 31.823 -0.028 0.000 0.989 3 V HN 0.289 nan 8.190 nan 0.000 0.475 4 V N 5.536 125.567 119.914 0.194 0.000 2.572 4 V HA 0.164 4.284 4.120 -0.000 0.000 0.291 4 V C 1.301 177.465 176.094 0.117 0.000 1.039 4 V CA 0.934 63.360 62.300 0.210 0.000 1.055 4 V CB 1.284 33.188 31.823 0.135 0.000 0.969 4 V HN 1.142 nan 8.190 nan 0.000 0.482 5 T N -0.611 114.010 114.554 0.110 0.000 2.959 5 T HA 0.299 4.649 4.350 -0.000 0.000 0.254 5 T C 0.173 174.907 174.700 0.057 0.000 1.003 5 T CA -0.148 61.997 62.100 0.076 0.000 0.950 5 T CB 0.413 69.330 68.868 0.082 0.000 1.090 5 T HN 0.634 nan 8.240 nan 0.000 0.503 6 D N 0.348 120.780 120.400 0.054 0.000 2.623 6 D HA 0.425 5.065 4.640 -0.000 0.000 0.241 6 D C -1.371 174.947 176.300 0.030 0.000 1.241 6 D CA -0.621 53.406 54.000 0.045 0.000 0.788 6 D CB 2.557 43.391 40.800 0.056 0.000 1.413 6 D HN 0.118 nan 8.370 nan 0.000 0.429 7 K N 0.550 120.969 120.400 0.033 0.000 2.469 7 K HA 0.650 4.970 4.320 -0.000 0.000 0.254 7 K C -1.319 175.303 176.600 0.036 0.000 0.939 7 K CA -0.838 55.460 56.287 0.018 0.000 0.812 7 K CB 3.083 35.595 32.500 0.020 0.000 1.301 7 K HN 0.068 nan 8.250 nan 0.000 0.433 8 V N 2.790 122.704 119.914 -0.000 0.000 2.604 8 V HA 0.382 4.502 4.120 -0.000 0.000 0.305 8 V C -1.185 174.844 176.094 -0.107 0.000 1.043 8 V CA -0.862 61.401 62.300 -0.061 0.000 0.888 8 V CB 1.217 32.989 31.823 -0.085 0.000 0.995 8 V HN 0.726 nan 8.190 nan 0.000 0.429 9 Y N 3.044 123.291 120.300 -0.089 0.000 2.361 9 Y HA 0.863 5.413 4.550 -0.000 0.000 0.332 9 Y C -1.381 174.593 175.900 0.124 0.000 1.101 9 Y CA -1.425 56.653 58.100 -0.036 0.000 1.137 9 Y CB 1.142 39.624 38.460 0.037 0.000 1.207 9 Y HN 0.376 nan 8.280 nan 0.000 0.463 10 F N 2.628 122.684 119.950 0.177 0.000 2.477 10 F HA 0.335 4.862 4.527 0.000 0.000 0.335 10 F C -0.681 175.268 175.800 0.248 0.000 1.130 10 F CA -1.736 56.350 58.000 0.144 0.000 0.948 10 F CB 1.560 40.667 39.000 0.178 0.000 1.154 10 F HN 0.569 nan 8.300 nan 0.000 0.439 11 D N 4.748 125.412 120.400 0.439 0.000 2.329 11 D HA 0.384 5.024 4.640 -0.000 0.000 0.232 11 D C 0.021 176.452 176.300 0.219 0.000 1.088 11 D CA 0.082 54.263 54.000 0.302 0.000 0.835 11 D CB 1.836 42.805 40.800 0.281 0.000 1.078 11 D HN 0.319 nan 8.370 nan 0.000 0.495 12 I N 1.962 122.644 120.570 0.185 0.000 2.359 12 I HA 0.191 4.361 4.170 -0.000 0.000 0.294 12 I C 0.719 176.901 176.117 0.107 0.000 0.987 12 I CA -0.497 60.893 61.300 0.151 0.000 1.225 12 I CB 1.763 39.848 38.000 0.141 0.000 1.366 12 I HN 0.233 nan 8.210 nan 0.000 0.466 13 T N 4.202 118.816 114.554 0.099 0.000 2.885 13 T HA 0.712 5.062 4.350 -0.000 0.000 0.285 13 T C -0.507 174.235 174.700 0.071 0.000 1.019 13 T CA -0.707 61.438 62.100 0.075 0.000 1.010 13 T CB 2.005 70.913 68.868 0.067 0.000 1.022 13 T HN 0.327 nan 8.240 nan 0.000 0.466 14 I N 1.861 122.463 120.570 0.053 0.000 2.382 14 I HA 0.528 4.698 4.170 -0.000 0.000 0.286 14 I C 1.082 177.222 176.117 0.039 0.000 1.002 14 I CA -0.642 60.687 61.300 0.047 0.000 1.135 14 I CB 1.322 39.342 38.000 0.034 0.000 1.288 14 I HN 1.138 nan 8.210 nan 0.000 0.448 15 G N 4.343 113.167 108.800 0.040 0.000 2.273 15 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 15 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 15 G C 0.410 175.327 174.900 0.030 0.000 1.047 15 G CA 0.347 45.466 45.100 0.031 0.000 0.869 15 G HN 0.852 nan 8.290 nan 0.000 0.502 16 D N -1.665 118.756 120.400 0.036 0.000 2.880 16 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 16 D C 0.619 176.939 176.300 0.034 0.000 1.059 16 D CA 2.135 56.156 54.000 0.034 0.000 1.019 16 D CB -0.707 40.109 40.800 0.026 0.000 1.112 16 D HN 0.915 nan 8.370 nan 0.000 0.424 17 E N 2.088 122.307 120.200 0.032 0.000 2.257 17 E HA 0.244 4.594 4.350 -0.000 0.000 0.278 17 E C -2.386 174.236 176.600 0.037 0.000 1.049 17 E CA -1.516 54.903 56.400 0.031 0.000 0.876 17 E CB 0.891 30.607 29.700 0.026 0.000 1.035 17 E HN -0.028 nan 8.360 nan 0.000 0.419 18 P HA -0.082 nan 4.420 nan 0.000 0.265 18 P C 0.218 177.542 177.300 0.041 0.000 1.193 18 P CA 0.178 63.306 63.100 0.046 0.000 0.765 18 P CB 0.934 32.660 31.700 0.044 0.000 0.823 19 V N -0.382 119.560 119.914 0.046 0.000 3.432 19 V HA 0.616 4.736 4.120 -0.000 0.000 0.298 19 V C 0.606 176.725 176.094 0.041 0.000 1.464 19 V CA 0.459 62.781 62.300 0.037 0.000 1.046 19 V CB -0.323 31.517 31.823 0.029 0.000 0.887 19 V HN 0.861 nan 8.190 nan 0.000 0.441 20 G N 0.757 109.591 108.800 0.057 0.000 2.353 20 G HA2 0.133 4.093 3.960 -0.000 0.000 0.615 20 G HA3 0.133 4.093 3.960 -0.000 0.000 0.615 20 G C -0.952 174.006 174.900 0.097 0.000 1.280 20 G CA -0.429 44.708 45.100 0.062 0.000 1.000 20 G HN 0.611 nan 8.290 nan 0.000 0.516 21 R N -0.570 119.989 120.500 0.098 0.000 2.445 21 R HA 0.697 5.037 4.340 -0.000 0.000 0.308 21 R C -0.760 175.619 176.300 0.131 0.000 0.961 21 R CA -0.669 55.518 56.100 0.145 0.000 0.862 21 R CB 1.737 32.107 30.300 0.117 0.000 1.144 21 R HN 0.537 nan 8.270 nan 0.000 0.447 22 V N 5.153 125.176 119.914 0.183 0.000 2.435 22 V HA 0.344 4.464 4.120 -0.000 0.000 0.290 22 V C -0.394 175.744 176.094 0.074 0.000 1.030 22 V CA -0.722 61.651 62.300 0.122 0.000 0.881 22 V CB 1.780 33.704 31.823 0.169 0.000 0.983 22 V HN 0.527 nan 8.190 nan 0.000 0.445 23 V N 6.567 126.494 119.914 0.021 0.000 2.398 23 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 23 V C -0.144 175.896 176.094 -0.089 0.000 1.026 23 V CA -0.391 61.899 62.300 -0.016 0.000 0.868 23 V CB 1.639 33.471 31.823 0.015 0.000 0.982 23 V HN 0.661 nan 8.190 nan 0.000 0.443 24 I N 4.029 124.500 120.570 -0.166 0.000 2.362 24 I HA 0.529 4.699 4.170 -0.000 0.000 0.289 24 I C 0.891 176.892 176.117 -0.193 0.000 0.994 24 I CA -0.185 60.979 61.300 -0.227 0.000 1.158 24 I CB 1.659 39.448 38.000 -0.352 0.000 1.315 24 I HN 0.720 nan 8.210 nan 0.000 0.451 25 G N 7.045 115.726 108.800 -0.199 0.000 2.395 25 G HA2 0.650 4.610 3.960 -0.000 0.000 0.283 25 G HA3 0.650 4.610 3.960 -0.000 0.000 0.283 25 G C -0.750 173.950 174.900 -0.333 0.000 1.178 25 G CA -0.424 44.583 45.100 -0.155 0.000 0.837 25 G HN 0.439 nan 8.290 nan 0.000 0.518 26 L N 1.016 122.115 121.223 -0.207 0.000 2.346 26 L HA 0.416 4.756 4.340 -0.000 0.000 0.276 26 L C -0.452 176.413 176.870 -0.008 0.000 1.006 26 L CA -0.717 53.983 54.840 -0.234 0.000 0.817 26 L CB 2.335 44.384 42.059 -0.017 0.000 1.272 26 L HN 0.533 nan 8.230 nan 0.000 0.421 27 F N 1.611 121.586 119.950 0.043 0.000 2.606 27 F HA 0.166 4.693 4.527 0.001 0.000 0.347 27 F C 1.579 177.415 175.800 0.059 0.000 1.207 27 F CA -0.640 57.382 58.000 0.036 0.000 1.306 27 F CB 0.597 39.617 39.000 0.034 0.000 1.657 27 F HN 0.759 nan 8.300 nan 0.000 0.606 28 G N 0.646 109.579 108.800 0.221 0.000 2.509 28 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 28 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 28 G C 1.466 176.436 174.900 0.117 0.000 1.124 28 G CA 0.431 45.619 45.100 0.147 0.000 0.776 28 G HN 0.336 nan 8.290 nan 0.000 0.547 29 N N 0.664 119.429 118.700 0.108 0.000 2.415 29 N HA 0.010 4.750 4.740 -0.000 0.000 0.176 29 N C 1.368 176.916 175.510 0.063 0.000 1.042 29 N CA 0.604 53.693 53.050 0.065 0.000 0.902 29 N CB 0.147 38.657 38.487 0.038 0.000 0.986 29 N HN 0.345 nan 8.380 nan 0.000 0.447 30 D N -0.079 120.376 120.400 0.092 0.000 2.338 30 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 30 D C 0.550 176.917 176.300 0.111 0.000 0.967 30 D CA 0.754 54.803 54.000 0.082 0.000 0.896 30 D CB 1.038 41.880 40.800 0.070 0.000 1.028 30 D HN 0.072 nan 8.370 nan 0.000 0.493 31 V N -0.174 119.836 119.914 0.161 0.000 2.384 31 V HA 0.244 4.364 4.120 -0.000 0.000 0.257 31 V C -2.126 174.055 176.094 0.145 0.000 0.969 31 V CA -1.268 61.129 62.300 0.161 0.000 0.910 31 V CB 1.354 33.304 31.823 0.211 0.000 1.150 31 V HN -0.162 nan 8.190 nan 0.000 0.481 32 P HA -0.117 nan 4.420 nan 0.000 0.217 32 P C 1.284 178.638 177.300 0.090 0.000 1.150 32 P CA 1.490 64.644 63.100 0.091 0.000 0.832 32 P CB 0.505 32.244 31.700 0.065 0.000 0.787 33 K N -0.727 119.723 120.400 0.083 0.000 2.155 33 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 33 K C 2.218 178.888 176.600 0.117 0.000 1.052 33 K CA 1.439 57.768 56.287 0.071 0.000 0.948 33 K CB -0.638 31.831 32.500 -0.053 0.000 0.728 33 K HN 0.103 nan 8.250 nan 0.000 0.448 34 T N 0.822 115.481 114.554 0.175 0.000 2.857 34 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 34 T C 2.001 176.697 174.700 -0.007 0.000 1.048 34 T CA 0.860 63.068 62.100 0.180 0.000 1.139 34 T CB -0.054 68.902 68.868 0.147 0.000 0.874 34 T HN -0.073 nan 8.240 nan 0.000 0.455 35 V N 1.504 121.456 119.914 0.063 0.000 2.295 35 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 35 V C 2.539 178.686 176.094 0.088 0.000 1.049 35 V CA 1.801 64.161 62.300 0.101 0.000 1.024 35 V CB -0.548 31.357 31.823 0.137 0.000 0.648 35 V HN 0.542 nan 8.190 nan 0.000 0.447 36 E N 0.525 120.760 120.200 0.058 0.000 2.070 36 E HA -0.341 4.009 4.350 -0.000 0.000 0.197 36 E C 2.079 178.630 176.600 -0.080 0.000 1.004 36 E CA 1.942 58.347 56.400 0.008 0.000 0.805 36 E CB -0.208 29.515 29.700 0.038 0.000 0.744 36 E HN 0.651 nan 8.360 nan 0.000 0.451 37 N N -0.313 118.308 118.700 -0.131 0.000 2.036 37 N HA -0.231 4.509 4.740 -0.000 0.000 0.195 37 N C 1.653 177.112 175.510 -0.084 0.000 1.037 37 N CA 1.729 54.632 53.050 -0.246 0.000 0.855 37 N CB -0.475 37.844 38.487 -0.279 0.000 1.033 37 N HN 0.196 nan 8.380 nan 0.000 0.423 38 F N 1.010 120.886 119.950 -0.123 0.000 2.146 38 F HA 0.027 4.555 4.527 0.000 0.000 0.298 38 F C 2.067 177.869 175.800 0.003 0.000 1.096 38 F CA 1.289 59.288 58.000 -0.002 0.000 1.275 38 F CB -0.123 38.870 39.000 -0.011 0.000 1.008 38 F HN 0.027 nan 8.300 nan 0.000 0.480 39 K N -0.417 120.020 120.400 0.060 0.000 2.057 39 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 39 K C 2.070 178.581 176.600 -0.149 0.000 1.049 39 K CA 1.665 57.934 56.287 -0.029 0.000 0.931 39 K CB -0.235 32.269 32.500 0.007 0.000 0.714 39 K HN 0.394 nan 8.250 nan 0.000 0.440 40 Q N 0.293 119.976 119.800 -0.194 0.000 2.269 40 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 40 Q C 2.095 177.861 176.000 -0.389 0.000 0.946 40 Q CA 0.642 56.282 55.803 -0.273 0.000 0.877 40 Q CB 0.159 28.718 28.738 -0.299 0.000 0.963 40 Q HN 0.306 nan 8.270 nan 0.000 0.472 41 L N 0.001 120.958 121.223 -0.444 0.000 2.141 41 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 41 L C 2.398 178.920 176.870 -0.579 0.000 1.094 41 L CA 0.868 55.297 54.840 -0.685 0.000 0.763 41 L CB -0.433 41.009 42.059 -1.028 0.000 0.908 41 L HN 0.165 nan 8.230 nan 0.000 0.437 42 A N -0.035 122.573 122.820 -0.354 0.000 1.929 42 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 42 A C 2.505 179.967 177.584 -0.204 0.000 1.176 42 A CA 1.577 53.520 52.037 -0.158 0.000 0.628 42 A CB -0.497 18.402 19.000 -0.168 0.000 0.816 42 A HN 0.475 nan 8.150 nan 0.000 0.444 43 S N -1.634 113.934 115.700 -0.221 0.000 2.461 43 S HA 0.289 4.759 4.470 -0.000 0.000 0.228 43 S C 1.638 176.104 174.600 -0.223 0.000 1.005 43 S CA 1.299 59.388 58.200 -0.185 0.000 0.942 43 S CB -0.515 62.591 63.200 -0.156 0.000 0.776 43 S HN 1.919 nan 8.310 nan 0.000 0.514 44 G N 2.126 110.733 108.800 -0.323 0.000 2.162 44 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 44 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 44 G C 0.591 175.259 174.900 -0.387 0.000 0.976 44 G CA 0.543 45.412 45.100 -0.384 0.000 0.655 44 G HN 0.796 nan 8.290 nan 0.000 0.533 45 E N -0.037 119.971 120.200 -0.320 0.000 2.396 45 E HA -0.148 4.202 4.350 -0.000 0.000 0.200 45 E C 1.543 177.959 176.600 -0.307 0.000 1.023 45 E CA 1.347 57.594 56.400 -0.255 0.000 0.857 45 E CB -0.403 29.166 29.700 -0.218 0.000 0.775 45 E HN 0.656 nan 8.360 nan 0.000 0.525 46 N N -0.019 118.363 118.700 -0.530 0.000 2.336 46 N HA 0.146 4.886 4.740 -0.000 0.000 0.189 46 N C 0.860 176.058 175.510 -0.522 0.000 1.113 46 N CA 0.449 53.149 53.050 -0.584 0.000 0.858 46 N CB 1.179 39.159 38.487 -0.845 0.000 0.970 46 N HN 0.344 nan 8.380 nan 0.000 0.471 47 G N 0.024 108.549 108.800 -0.459 0.000 2.184 47 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.206 47 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.206 47 G C -0.159 174.662 174.900 -0.131 0.000 0.995 47 G CA 0.076 45.055 45.100 -0.201 0.000 0.651 47 G HN 0.363 nan 8.290 nan 0.000 0.511 48 F N -2.011 117.786 119.950 -0.254 0.000 2.668 48 F HA 0.862 5.389 4.527 -0.000 0.000 0.309 48 F C 0.452 175.840 175.800 -0.687 0.000 1.117 48 F CA -0.585 57.174 58.000 -0.402 0.000 0.951 48 F CB 1.050 39.855 39.000 -0.326 0.000 1.323 48 F HN 1.144 nan 8.300 nan 0.000 0.451 49 G N 0.137 108.411 108.800 -0.876 0.000 2.404 49 G HA2 0.078 4.038 3.960 -0.000 0.000 0.253 49 G HA3 0.078 4.038 3.960 -0.000 0.000 0.253 49 G C -1.139 173.303 174.900 -0.763 0.000 1.253 49 G CA -0.603 43.822 45.100 -1.125 0.000 0.917 49 G HN 0.753 nan 8.290 nan 0.000 0.480 50 Y N 0.815 120.910 120.300 -0.341 0.000 2.544 50 Y HA 0.242 4.792 4.550 -0.000 0.000 0.286 50 Y C 1.845 177.642 175.900 -0.172 0.000 1.141 50 Y CA 0.602 58.589 58.100 -0.187 0.000 1.299 50 Y CB 0.400 38.747 38.460 -0.188 0.000 1.030 50 Y HN 0.219 nan 8.280 nan 0.000 0.543 51 K N 0.665 121.048 120.400 -0.027 0.000 2.447 51 K HA 0.128 4.448 4.320 -0.000 0.000 0.281 51 K C 1.043 177.668 176.600 0.041 0.000 1.031 51 K CA 1.053 57.333 56.287 -0.011 0.000 1.019 51 K CB 0.131 32.611 32.500 -0.032 0.000 0.918 51 K HN 0.441 nan 8.250 nan 0.000 0.476 52 G N 2.289 111.127 108.800 0.064 0.000 2.176 52 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 52 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 52 G C 0.069 175.105 174.900 0.228 0.000 0.979 52 G CA 0.414 45.587 45.100 0.122 0.000 0.641 52 G HN 0.841 nan 8.290 nan 0.000 0.530 53 S N 0.083 115.890 115.700 0.178 0.000 2.655 53 S HA 0.797 5.267 4.470 -0.000 0.000 0.265 53 S C 0.509 175.152 174.600 0.073 0.000 1.240 53 S CA -0.061 58.249 58.200 0.185 0.000 0.986 53 S CB 1.668 64.891 63.200 0.038 0.000 0.985 53 S HN 1.530 nan 8.310 nan 0.000 0.562 54 I N -3.228 117.373 120.570 0.051 0.000 3.002 54 I HA 0.648 4.818 4.170 -0.000 0.000 0.310 54 I C -1.364 174.641 176.117 -0.187 0.000 1.087 54 I CA -1.517 59.805 61.300 0.038 0.000 1.017 54 I CB 1.394 39.506 38.000 0.187 0.000 1.226 54 I HN 0.495 nan 8.210 nan 0.000 0.443 55 F N 3.375 123.316 119.950 -0.015 0.000 2.368 55 F HA 0.275 4.802 4.527 -0.000 0.000 0.362 55 F C 1.661 177.402 175.800 -0.098 0.000 1.137 55 F CA -0.258 57.675 58.000 -0.112 0.000 1.161 55 F CB 0.249 39.181 39.000 -0.114 0.000 1.265 55 F HN 0.527 nan 8.300 nan 0.000 0.530 56 H N 2.178 121.265 119.070 0.030 0.000 2.548 56 H HA 0.186 4.742 4.556 -0.000 0.000 0.268 56 H C 0.315 175.663 175.328 0.034 0.000 0.975 56 H CA 0.086 56.156 56.048 0.036 0.000 1.195 56 H CB 0.379 30.144 29.762 0.005 0.000 1.397 56 H HN 0.492 nan 8.280 nan 0.000 0.572 57 R N 1.332 121.574 120.500 -0.429 0.000 2.512 57 R HA 0.404 4.744 4.340 -0.000 0.000 0.291 57 R C -1.783 174.411 176.300 -0.177 0.000 1.097 57 R CA -0.580 55.378 56.100 -0.238 0.000 0.940 57 R CB 2.089 32.231 30.300 -0.264 0.000 1.198 57 R HN 0.116 nan 8.270 nan 0.000 0.429 58 V N 2.659 122.522 119.914 -0.086 0.000 2.638 58 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 58 V C -0.789 175.281 176.094 -0.039 0.000 1.052 58 V CA -0.704 61.552 62.300 -0.073 0.000 0.885 58 V CB 1.892 33.688 31.823 -0.046 0.000 0.999 58 V HN 0.727 nan 8.190 nan 0.000 0.424 59 I N 4.129 124.678 120.570 -0.035 0.000 2.468 59 I HA 0.525 4.695 4.170 -0.000 0.000 0.285 59 I C 0.137 176.311 176.117 0.095 0.000 1.039 59 I CA -0.680 60.653 61.300 0.055 0.000 1.074 59 I CB 1.892 39.980 38.000 0.148 0.000 1.228 59 I HN 0.775 nan 8.210 nan 0.000 0.436 60 R N 5.809 126.357 120.500 0.080 0.000 2.570 60 R HA 0.075 4.414 4.340 -0.000 0.000 0.277 60 R C 0.480 176.849 176.300 0.115 0.000 1.039 60 R CA 0.601 56.744 56.100 0.072 0.000 1.065 60 R CB 0.223 30.552 30.300 0.048 0.000 0.964 60 R HN 0.727 nan 8.270 nan 0.000 0.428 61 N N 1.918 120.683 118.700 0.108 0.000 2.782 61 N HA -0.254 4.486 4.740 -0.000 0.000 0.251 61 N C -0.753 174.898 175.510 0.234 0.000 1.101 61 N CA 1.458 54.584 53.050 0.126 0.000 0.764 61 N CB -0.740 37.798 38.487 0.086 0.000 1.122 61 N HN 0.535 nan 8.380 nan 0.000 0.561 62 F N -0.067 119.905 119.950 0.035 0.000 1.811 62 F HA 0.423 4.950 4.527 -0.000 0.000 0.232 62 F C -0.077 175.745 175.800 0.037 0.000 1.232 62 F CA 1.191 59.222 58.000 0.052 0.000 1.312 62 F CB 0.017 39.045 39.000 0.047 0.000 1.880 62 F HN -0.002 nan 8.300 nan 0.000 0.287 63 M N 1.380 120.893 119.600 -0.146 0.000 2.833 63 M HA 0.534 5.014 4.480 -0.000 0.000 0.270 63 M C -1.838 174.345 176.300 -0.195 0.000 1.209 63 M CA -0.869 54.272 55.300 -0.266 0.000 0.826 63 M CB 3.025 35.233 32.600 -0.654 0.000 1.657 63 M HN 0.187 nan 8.290 nan 0.000 0.492 64 I N -1.019 119.488 120.570 -0.106 0.000 2.689 64 I HA 0.751 4.921 4.170 -0.000 0.000 0.299 64 I C -1.450 174.696 176.117 0.049 0.000 1.059 64 I CA -0.582 60.672 61.300 -0.075 0.000 1.055 64 I CB 2.234 40.117 38.000 -0.195 0.000 1.243 64 I HN 0.928 nan 8.210 nan 0.000 0.425 65 Q N 3.398 123.205 119.800 0.011 0.000 2.304 65 Q HA 0.735 5.075 4.340 -0.000 0.000 0.270 65 Q C -1.094 174.693 176.000 -0.355 0.000 1.035 65 Q CA -0.603 55.116 55.803 -0.139 0.000 0.781 65 Q CB 2.405 30.991 28.738 -0.253 0.000 1.261 65 Q HN 1.097 nan 8.270 nan 0.000 0.444 66 G N 0.121 108.479 108.800 -0.737 0.000 3.021 66 G HA2 0.640 4.600 3.960 -0.000 0.000 0.290 66 G HA3 0.640 4.600 3.960 -0.000 0.000 0.290 66 G C 0.225 174.620 174.900 -0.841 0.000 1.291 66 G CA -0.216 44.258 45.100 -1.044 0.000 0.834 66 G HN 1.116 nan 8.290 nan 0.000 0.564 67 G N -0.800 107.671 108.800 -0.548 0.000 2.176 67 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.232 67 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.232 67 G C 0.183 175.125 174.900 0.070 0.000 0.986 67 G CA 0.644 45.783 45.100 0.065 0.000 0.643 67 G HN 0.875 nan 8.290 nan 0.000 0.522 68 D N 0.998 121.294 120.400 -0.173 0.000 2.563 68 D HA 0.412 5.052 4.640 -0.000 0.000 0.222 68 D C 1.546 177.462 176.300 -0.640 0.000 1.145 68 D CA -0.898 52.868 54.000 -0.389 0.000 1.001 68 D CB -0.821 39.732 40.800 -0.411 0.000 1.049 68 D HN 0.354 nan 8.370 nan 0.000 0.515 69 F N 0.602 120.281 119.950 -0.452 0.000 2.811 69 F HA 0.104 4.631 4.527 -0.000 0.000 0.301 69 F C 1.781 177.160 175.800 -0.701 0.000 1.151 69 F CA 0.466 58.033 58.000 -0.722 0.000 1.412 69 F CB -0.712 38.140 39.000 -0.246 0.000 1.113 69 F HN 0.121 nan 8.300 nan 0.000 0.579 70 T N -2.437 111.723 114.554 -0.657 0.000 3.004 70 T HA 0.126 4.476 4.350 -0.000 0.000 0.243 70 T C 1.353 175.994 174.700 -0.099 0.000 1.020 70 T CA 0.963 62.902 62.100 -0.269 0.000 1.145 70 T CB -0.694 68.007 68.868 -0.279 0.000 0.876 70 T HN 0.414 nan 8.240 nan 0.000 0.449 71 N N -0.450 118.130 118.700 -0.200 0.000 2.227 71 N HA 0.330 5.070 4.740 -0.000 0.000 0.196 71 N C -0.629 174.968 175.510 0.145 0.000 1.142 71 N CA -0.186 52.870 53.050 0.011 0.000 0.887 71 N CB 0.337 38.777 38.487 -0.078 0.000 1.022 71 N HN 0.202 nan 8.380 nan 0.000 0.500 72 F N 0.883 120.757 119.950 -0.126 0.000 3.034 72 F HA -0.243 4.284 4.527 0.000 0.000 0.286 72 F C 0.375 176.071 175.800 -0.174 0.000 0.804 72 F CA 0.927 58.865 58.000 -0.103 0.000 1.161 72 F CB -1.728 37.251 39.000 -0.034 0.000 1.317 72 F HN 0.302 nan 8.300 nan 0.000 0.453 73 D N -2.113 118.128 120.400 -0.265 0.000 2.480 73 D HA 0.380 5.020 4.640 -0.000 0.000 0.276 73 D C 1.432 177.341 176.300 -0.653 0.000 1.294 73 D CA 0.787 54.585 54.000 -0.336 0.000 0.829 73 D CB 0.215 40.958 40.800 -0.094 0.000 1.242 73 D HN 0.556 nan 8.370 nan 0.000 0.513 74 G N 0.193 108.459 108.800 -0.890 0.000 2.179 74 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 74 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 74 G C 1.076 175.844 174.900 -0.219 0.000 0.990 74 G CA 0.794 45.563 45.100 -0.553 0.000 0.646 74 G HN 0.756 nan 8.290 nan 0.000 0.517 75 T N -2.098 112.329 114.554 -0.211 0.000 3.001 75 T HA 0.573 4.923 4.350 -0.000 0.000 0.251 75 T C 1.427 176.046 174.700 -0.136 0.000 1.040 75 T CA 1.255 63.279 62.100 -0.126 0.000 0.985 75 T CB 0.984 69.797 68.868 -0.092 0.000 1.011 75 T HN 1.316 nan 8.240 nan 0.000 0.509 76 G N -0.080 108.602 108.800 -0.197 0.000 3.008 76 G HA2 0.669 4.629 3.960 -0.000 0.000 0.181 76 G HA3 0.669 4.629 3.960 -0.000 0.000 0.181 76 G C 0.265 174.985 174.900 -0.299 0.000 1.309 76 G CA -0.432 44.531 45.100 -0.228 0.000 1.009 76 G HN 1.138 nan 8.290 nan 0.000 0.584 77 G N -1.271 107.251 108.800 -0.464 0.000 2.603 77 G HA2 0.457 4.417 3.960 -0.000 0.000 0.686 77 G HA3 0.457 4.417 3.960 -0.000 0.000 0.686 77 G C -0.658 173.974 174.900 -0.447 0.000 1.286 77 G CA 0.124 44.817 45.100 -0.679 0.000 0.871 77 G HN 1.506 nan 8.290 nan 0.000 0.568 78 K N -1.868 118.309 120.400 -0.372 0.000 2.625 78 K HA 0.756 5.076 4.320 -0.000 0.000 0.284 78 K C -0.058 176.605 176.600 0.106 0.000 0.984 78 K CA -0.350 55.877 56.287 -0.100 0.000 0.865 78 K CB 1.202 33.602 32.500 -0.166 0.000 1.468 78 K HN 1.675 nan 8.250 nan 0.000 0.407 79 S N 0.287 116.087 115.700 0.167 0.000 2.730 79 S HA 0.332 4.802 4.470 -0.000 0.000 0.284 79 S C 1.430 176.073 174.600 0.073 0.000 1.153 79 S CA -0.650 57.657 58.200 0.179 0.000 0.995 79 S CB 0.330 63.714 63.200 0.307 0.000 1.058 79 S HN 0.843 nan 8.310 nan 0.000 0.552 80 I N -2.153 118.287 120.570 -0.216 0.000 2.916 80 I HA 0.034 4.204 4.170 -0.000 0.000 0.267 80 I C 0.710 176.626 176.117 -0.335 0.000 1.263 80 I CA 0.914 62.037 61.300 -0.294 0.000 1.471 80 I CB -0.512 37.157 38.000 -0.551 0.000 1.089 80 I HN 0.584 nan 8.210 nan 0.000 0.468 81 Y N 2.170 122.452 120.300 -0.031 0.000 2.449 81 Y HA 0.595 5.145 4.550 -0.000 0.000 0.254 81 Y C 1.328 177.248 175.900 0.033 0.000 1.140 81 Y CA -0.104 57.979 58.100 -0.029 0.000 1.272 81 Y CB 0.047 38.454 38.460 -0.088 0.000 1.114 81 Y HN 0.373 nan 8.280 nan 0.000 0.525 82 G N -0.953 107.944 108.800 0.161 0.000 2.343 82 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.465 82 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.465 82 G C 0.540 175.505 174.900 0.108 0.000 1.282 82 G CA -0.342 44.825 45.100 0.113 0.000 0.996 82 G HN -0.063 nan 8.290 nan 0.000 0.521 83 T N 0.653 115.243 114.554 0.060 0.000 2.653 83 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 83 T C 1.148 175.908 174.700 0.100 0.000 1.035 83 T CA 2.233 64.356 62.100 0.039 0.000 1.154 83 T CB -0.324 68.549 68.868 0.008 0.000 0.862 83 T HN 0.789 nan 8.240 nan 0.000 0.441 84 R N 0.395 120.983 120.500 0.147 0.000 2.808 84 R HA 0.664 5.004 4.340 -0.000 0.000 0.272 84 R C -1.294 175.198 176.300 0.319 0.000 0.995 84 R CA -1.082 55.127 56.100 0.182 0.000 0.917 84 R CB 1.486 31.823 30.300 0.063 0.000 1.217 84 R HN 0.300 nan 8.270 nan 0.000 0.471 85 F N -1.977 118.023 119.950 0.084 0.000 2.643 85 F HA 0.525 5.052 4.527 -0.000 0.000 0.314 85 F C -1.074 174.738 175.800 0.019 0.000 1.096 85 F CA -1.599 56.431 58.000 0.049 0.000 0.953 85 F CB 0.952 39.995 39.000 0.072 0.000 1.345 85 F HN 0.253 nan 8.300 nan 0.000 0.468 86 D N 1.202 121.637 120.400 0.058 0.000 2.400 86 D HA 0.079 4.719 4.640 -0.000 0.000 0.238 86 D C -0.584 175.638 176.300 -0.132 0.000 1.157 86 D CA 0.301 54.273 54.000 -0.047 0.000 0.889 86 D CB 0.494 41.303 40.800 0.016 0.000 1.199 86 D HN 0.429 nan 8.370 nan 0.000 0.436 87 D N 1.520 121.854 120.400 -0.110 0.000 2.389 87 D HA -0.067 4.573 4.640 -0.000 0.000 0.263 87 D C 1.041 177.341 176.300 0.000 0.000 1.255 87 D CA 0.324 54.282 54.000 -0.070 0.000 0.914 87 D CB 0.867 41.640 40.800 -0.045 0.000 1.116 87 D HN 0.472 nan 8.370 nan 0.000 0.502 88 E N 2.454 122.678 120.200 0.039 0.000 2.112 88 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 88 E C 0.129 176.766 176.600 0.061 0.000 0.979 88 E CA 0.392 56.835 56.400 0.071 0.000 0.814 88 E CB 0.369 30.142 29.700 0.123 0.000 0.762 88 E HN 0.464 nan 8.360 nan 0.000 0.460 89 N N -1.005 117.735 118.700 0.067 0.000 2.537 89 N HA 0.153 4.892 4.740 -0.000 0.000 0.281 89 N C -0.817 174.731 175.510 0.065 0.000 1.097 89 N CA -0.288 52.800 53.050 0.063 0.000 0.964 89 N CB 1.173 39.707 38.487 0.079 0.000 1.588 89 N HN -0.058 nan 8.380 nan 0.000 0.511 90 L N 3.060 124.315 121.223 0.053 0.000 2.959 90 L HA 0.297 4.637 4.340 -0.000 0.000 0.259 90 L C 1.742 178.649 176.870 0.062 0.000 1.185 90 L CA -0.031 54.845 54.840 0.061 0.000 0.998 90 L CB 0.158 42.246 42.059 0.048 0.000 1.337 90 L HN 0.601 nan 8.230 nan 0.000 0.555 91 K N 0.931 121.362 120.400 0.051 0.000 2.242 91 K HA 0.156 4.476 4.320 -0.000 0.000 0.200 91 K C 0.873 177.499 176.600 0.044 0.000 1.050 91 K CA 0.094 56.408 56.287 0.044 0.000 0.981 91 K CB 0.449 32.967 32.500 0.030 0.000 0.795 91 K HN 0.122 nan 8.250 nan 0.000 0.477 92 I N 3.315 123.911 120.570 0.042 0.000 2.668 92 I HA -0.078 4.092 4.170 -0.000 0.000 0.285 92 I C 0.119 176.264 176.117 0.047 0.000 1.168 92 I CA 0.404 61.728 61.300 0.040 0.000 1.424 92 I CB 0.624 38.660 38.000 0.059 0.000 1.377 92 I HN 0.086 nan 8.210 nan 0.000 0.560 93 K N 4.978 125.427 120.400 0.082 0.000 2.098 93 K HA 0.369 4.689 4.320 -0.000 0.000 0.257 93 K C -0.364 176.309 176.600 0.122 0.000 0.999 93 K CA -0.797 55.560 56.287 0.117 0.000 0.924 93 K CB 0.734 33.320 32.500 0.143 0.000 1.028 93 K HN 0.425 nan 8.250 nan 0.000 0.466 94 H N 0.106 119.210 119.070 0.056 0.000 2.660 94 H HA 0.282 4.838 4.556 -0.000 0.000 0.374 94 H C -0.553 174.793 175.328 0.031 0.000 1.291 94 H CA 0.450 56.423 56.048 -0.126 0.000 1.437 94 H CB 0.354 30.012 29.762 -0.173 0.000 1.509 94 H HN 0.418 nan 8.280 nan 0.000 0.614 95 F N -3.346 116.663 119.950 0.099 0.000 2.703 95 F HA 0.366 4.894 4.527 0.000 0.000 0.308 95 F C -1.345 174.488 175.800 0.054 0.000 1.126 95 F CA -1.625 56.407 58.000 0.053 0.000 0.959 95 F CB -0.018 39.001 39.000 0.031 0.000 1.297 95 F HN 0.210 nan 8.300 nan 0.000 0.441 96 V N 2.734 122.732 119.914 0.140 0.000 2.703 96 V HA 0.257 4.377 4.120 -0.000 0.000 0.300 96 V C 1.258 177.439 176.094 0.146 0.000 1.063 96 V CA 1.778 64.146 62.300 0.113 0.000 1.240 96 V CB -0.467 31.434 31.823 0.131 0.000 0.845 96 V HN 1.797 nan 8.190 nan 0.000 0.476 97 G N 3.118 111.922 108.800 0.007 0.000 2.141 97 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.242 97 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.242 97 G C 0.346 175.153 174.900 -0.154 0.000 0.982 97 G CA 0.118 45.215 45.100 -0.006 0.000 0.662 97 G HN 1.717 nan 8.290 nan 0.000 0.527 98 A N -0.599 121.878 122.820 -0.573 0.000 2.445 98 A HA 0.662 4.982 4.320 -0.000 0.000 0.242 98 A C 0.447 177.661 177.584 -0.617 0.000 1.075 98 A CA 0.541 51.999 52.037 -0.965 0.000 0.777 98 A CB 0.983 19.110 19.000 -1.454 0.000 1.013 98 A HN 1.208 nan 8.150 nan 0.000 0.493 99 V N 1.830 121.290 119.914 -0.757 0.000 2.448 99 V HA 0.670 4.790 4.120 -0.000 0.000 0.295 99 V C 0.274 175.683 176.094 -1.141 0.000 1.025 99 V CA -0.103 61.666 62.300 -0.886 0.000 0.859 99 V CB 1.323 32.484 31.823 -1.102 0.000 0.988 99 V HN 1.058 nan 8.190 nan 0.000 0.431 100 S N 4.800 119.960 115.700 -0.900 0.000 2.651 100 S HA 0.708 5.178 4.470 -0.000 0.000 0.279 100 S C -0.892 173.649 174.600 -0.098 0.000 1.148 100 S CA -0.842 57.012 58.200 -0.577 0.000 0.837 100 S CB 1.759 64.428 63.200 -0.885 0.000 1.138 100 S HN 0.511 nan 8.310 nan 0.000 0.478 101 M N 2.876 122.671 119.600 0.325 0.000 2.200 101 M HA 0.394 4.873 4.480 -0.000 0.000 0.355 101 M C 0.561 177.216 176.300 0.592 0.000 1.283 101 M CA -0.228 55.324 55.300 0.421 0.000 1.124 101 M CB 0.261 32.992 32.600 0.217 0.000 1.625 101 M HN 0.792 nan 8.290 nan 0.000 0.463 102 A N 4.453 127.603 122.820 0.549 0.000 2.332 102 A HA 0.619 4.939 4.320 -0.000 0.000 0.258 102 A C 0.156 177.948 177.584 0.346 0.000 1.087 102 A CA -0.350 51.992 52.037 0.507 0.000 0.802 102 A CB 0.263 19.471 19.000 0.347 0.000 1.042 102 A HN 0.978 nan 8.150 nan 0.000 0.489 103 N N -1.939 116.938 118.700 0.296 0.000 3.277 103 N HA 0.572 5.312 4.740 -0.000 0.000 0.278 103 N C -0.784 174.777 175.510 0.085 0.000 1.544 103 N CA -0.063 53.060 53.050 0.122 0.000 0.869 103 N CB 1.131 39.637 38.487 0.032 0.000 1.584 103 N HN 0.730 nan 8.380 nan 0.000 0.564 104 A N -0.869 121.968 122.820 0.028 0.000 2.749 104 A HA 0.795 5.115 4.320 -0.000 0.000 0.299 104 A C 0.744 178.326 177.584 -0.003 0.000 1.105 104 A CA 0.241 52.288 52.037 0.017 0.000 0.987 104 A CB -1.354 17.651 19.000 0.008 0.000 1.180 104 A HN 1.695 nan 8.150 nan 0.000 0.528 105 G N -0.186 108.600 108.800 -0.023 0.000 2.434 105 G HA2 0.085 4.044 3.960 -0.000 0.000 0.671 105 G HA3 0.085 4.044 3.960 -0.000 0.000 0.671 105 G C -3.361 171.507 174.900 -0.055 0.000 1.280 105 G CA -0.784 44.294 45.100 -0.036 0.000 0.975 105 G HN 0.148 nan 8.290 nan 0.000 0.510 106 P HA 0.187 nan 4.420 nan 0.000 0.267 106 P C 0.180 177.448 177.300 -0.054 0.000 1.200 106 P CA 0.410 63.480 63.100 -0.050 0.000 0.772 106 P CB 0.164 31.845 31.700 -0.031 0.000 0.855 107 N N 0.191 118.848 118.700 -0.071 0.000 2.699 107 N HA -0.166 4.574 4.740 -0.000 0.000 0.256 107 N C -0.447 175.010 175.510 -0.088 0.000 0.993 107 N CA 1.415 54.414 53.050 -0.085 0.000 0.759 107 N CB -1.611 36.850 38.487 -0.044 0.000 0.906 107 N HN 0.522 nan 8.380 nan 0.000 0.541 108 S N -2.030 113.604 115.700 -0.111 0.000 2.901 108 S HA 0.185 4.655 4.470 -0.000 0.000 0.248 108 S C -0.032 174.505 174.600 -0.105 0.000 1.021 108 S CA -0.886 57.268 58.200 -0.076 0.000 1.090 108 S CB 0.577 63.755 63.200 -0.038 0.000 1.039 108 S HN 0.169 nan 8.310 nan 0.000 0.514 109 N N 1.223 119.762 118.700 -0.268 0.000 2.525 109 N HA 0.473 5.213 4.740 -0.000 0.000 0.271 109 N C 0.613 176.056 175.510 -0.113 0.000 1.194 109 N CA 0.477 53.332 53.050 -0.325 0.000 0.964 109 N CB 1.602 39.517 38.487 -0.952 0.000 1.126 109 N HN 0.537 nan 8.380 nan 0.000 0.452 110 G N -0.054 108.812 108.800 0.110 0.000 2.710 110 G HA2 0.046 4.006 3.960 -0.000 0.000 0.198 110 G HA3 0.046 4.006 3.960 -0.000 0.000 0.198 110 G C 0.509 175.611 174.900 0.337 0.000 1.797 110 G CA 0.094 45.329 45.100 0.225 0.000 0.759 110 G HN 0.541 nan 8.290 nan 0.000 0.808 111 S N -0.859 114.992 115.700 0.252 0.000 2.649 111 S HA 0.308 4.778 4.470 -0.000 0.000 0.246 111 S C 0.596 175.527 174.600 0.551 0.000 1.057 111 S CA -0.140 58.314 58.200 0.423 0.000 1.051 111 S CB 0.312 63.720 63.200 0.346 0.000 1.018 111 S HN 0.371 nan 8.310 nan 0.000 0.569 112 Q N 1.090 121.084 119.800 0.324 0.000 2.340 112 Q HA 0.580 4.920 4.340 -0.000 0.000 0.249 112 Q C -0.878 175.389 176.000 0.446 0.000 0.957 112 Q CA -0.259 55.711 55.803 0.278 0.000 0.882 112 Q CB 0.757 29.576 28.738 0.135 0.000 1.235 112 Q HN 0.633 nan 8.270 nan 0.000 0.439 113 F N -0.556 119.581 119.950 0.312 0.000 2.685 113 F HA 0.762 5.289 4.527 -0.000 0.000 0.315 113 F C -1.374 174.624 175.800 0.330 0.000 1.126 113 F CA -1.627 56.574 58.000 0.335 0.000 0.950 113 F CB 1.000 40.258 39.000 0.430 0.000 1.360 113 F HN 0.413 nan 8.300 nan 0.000 0.469 114 F N -0.773 119.330 119.950 0.255 0.000 2.613 114 F HA 0.891 5.418 4.527 -0.000 0.000 0.314 114 F C -1.876 174.010 175.800 0.143 0.000 1.075 114 F CA -1.870 56.171 58.000 0.068 0.000 0.945 114 F CB 1.376 40.305 39.000 -0.118 0.000 1.310 114 F HN 0.427 nan 8.300 nan 0.000 0.467 115 V N 1.394 121.443 119.914 0.224 0.000 2.495 115 V HA 0.617 4.737 4.120 -0.000 0.000 0.298 115 V C -0.118 176.014 176.094 0.064 0.000 1.031 115 V CA -0.463 61.870 62.300 0.054 0.000 0.871 115 V CB 1.717 33.597 31.823 0.096 0.000 0.988 115 V HN 1.081 nan 8.190 nan 0.000 0.432 116 T N 0.008 114.564 114.554 0.003 0.000 2.928 116 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 116 T C 0.576 175.294 174.700 0.030 0.000 1.008 116 T CA 0.132 62.263 62.100 0.052 0.000 1.057 116 T CB 1.603 70.510 68.868 0.065 0.000 1.018 116 T HN 0.817 nan 8.240 nan 0.000 0.493 117 T N -2.221 112.381 114.554 0.078 0.000 3.170 117 T HA 0.631 4.981 4.350 -0.000 0.000 0.288 117 T C 0.197 174.958 174.700 0.102 0.000 0.992 117 T CA -0.134 62.008 62.100 0.071 0.000 0.909 117 T CB 0.008 68.912 68.868 0.060 0.000 1.133 117 T HN 1.095 nan 8.240 nan 0.000 0.530 118 A N 1.498 124.398 122.820 0.134 0.000 2.556 118 A HA 0.861 5.181 4.320 -0.000 0.000 0.294 118 A C -3.167 174.483 177.584 0.110 0.000 1.091 118 A CA -2.040 50.081 52.037 0.140 0.000 0.704 118 A CB 0.877 19.989 19.000 0.187 0.000 1.300 118 A HN 0.096 nan 8.150 nan 0.000 0.406 119 P HA 0.223 nan 4.420 nan 0.000 0.266 119 P C 0.067 177.304 177.300 -0.105 0.000 1.195 119 P CA 0.561 63.690 63.100 0.048 0.000 0.768 119 P CB 0.504 32.264 31.700 0.100 0.000 0.838 120 T N -1.367 112.972 114.554 -0.358 0.000 3.839 120 T HA 0.261 4.611 4.350 -0.000 0.000 0.230 120 T C -2.056 172.063 174.700 -0.969 0.000 1.095 120 T CA -1.316 60.079 62.100 -1.175 0.000 1.470 120 T CB 0.398 68.707 68.868 -0.931 0.000 0.881 120 T HN 0.179 nan 8.240 nan 0.000 0.637 121 P HA -0.021 nan 4.420 nan 0.000 0.223 121 P C 1.273 178.526 177.300 -0.079 0.000 1.151 121 P CA 0.572 63.602 63.100 -0.118 0.000 0.787 121 P CB -0.330 31.414 31.700 0.073 0.000 0.788 122 W N 0.031 121.340 121.300 0.015 0.000 2.721 122 W HA 0.095 4.754 4.660 -0.001 0.000 0.245 122 W C 1.270 177.810 176.519 0.034 0.000 1.276 122 W CA 0.195 57.550 57.345 0.017 0.000 1.342 122 W CB -1.595 27.858 29.460 -0.013 0.000 1.135 122 W HN -0.211 nan 8.180 nan 0.000 0.654 123 L N 0.825 121.759 121.223 -0.481 0.000 2.585 123 L HA 0.118 4.458 4.340 -0.000 0.000 0.226 123 L C 0.351 177.252 176.870 0.053 0.000 1.113 123 L CA -0.162 54.537 54.840 -0.234 0.000 0.876 123 L CB -0.678 40.987 42.059 -0.657 0.000 1.072 123 L HN -0.241 nan 8.230 nan 0.000 0.468 124 D N 1.212 121.659 120.400 0.078 0.000 2.488 124 D HA 0.219 4.858 4.640 -0.000 0.000 0.238 124 D C 1.287 177.692 176.300 0.175 0.000 1.138 124 D CA 1.409 55.552 54.000 0.238 0.000 0.873 124 D CB 1.052 41.955 40.800 0.171 0.000 1.183 124 D HN 0.276 nan 8.370 nan 0.000 0.458 125 G N 2.389 111.292 108.800 0.170 0.000 2.176 125 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.253 125 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.253 125 G C 1.187 176.138 174.900 0.084 0.000 0.979 125 G CA -0.006 45.159 45.100 0.108 0.000 0.641 125 G HN 0.487 nan 8.290 nan 0.000 0.530 126 R N -0.462 120.105 120.500 0.111 0.000 2.369 126 R HA 0.202 4.542 4.340 -0.000 0.000 0.210 126 R C 0.006 176.171 176.300 -0.224 0.000 0.881 126 R CA 0.236 56.314 56.100 -0.036 0.000 1.031 126 R CB 0.544 30.820 30.300 -0.040 0.000 1.184 126 R HN 0.557 nan 8.270 nan 0.000 0.581 127 H N 0.244 119.454 119.070 0.233 0.000 2.600 127 H HA 0.277 4.833 4.556 -0.000 0.000 0.357 127 H C -0.608 174.835 175.328 0.192 0.000 1.106 127 H CA -0.783 55.428 56.048 0.272 0.000 1.193 127 H CB 2.911 32.968 29.762 0.491 0.000 1.594 127 H HN -0.263 nan 8.280 nan 0.000 0.526 128 V N 4.034 124.087 119.914 0.232 0.000 2.439 128 V HA -0.001 4.119 4.120 -0.000 0.000 0.271 128 V C 0.575 176.771 176.094 0.170 0.000 1.040 128 V CA -0.379 62.022 62.300 0.168 0.000 1.002 128 V CB 0.620 32.528 31.823 0.142 0.000 1.000 128 V HN 0.401 nan 8.190 nan 0.000 0.477 129 V N 7.329 127.254 119.914 0.018 0.000 2.455 129 V HA 0.232 4.352 4.120 -0.000 0.000 0.273 129 V C 0.471 176.639 176.094 0.122 0.000 1.045 129 V CA 0.103 62.325 62.300 -0.131 0.000 0.976 129 V CB 0.489 32.164 31.823 -0.247 0.000 0.993 129 V HN 0.930 nan 8.190 nan 0.000 0.475 130 F N 2.068 121.928 119.950 -0.151 0.000 2.838 130 F HA 0.824 5.351 4.527 0.000 0.000 0.329 130 F C 0.470 175.877 175.800 -0.656 0.000 1.116 130 F CA -0.058 57.844 58.000 -0.163 0.000 1.155 130 F CB 0.217 39.134 39.000 -0.139 0.000 1.106 130 F HN 0.594 nan 8.300 nan 0.000 0.538 131 G N 1.014 108.939 108.800 -1.457 0.000 2.427 131 G HA2 0.505 4.465 3.960 -0.000 0.000 0.306 131 G HA3 0.505 4.465 3.960 -0.000 0.000 0.306 131 G C -2.108 172.175 174.900 -1.027 0.000 1.280 131 G CA -0.646 43.420 45.100 -1.724 0.000 0.837 131 G HN 0.419 nan 8.290 nan 0.000 0.482 132 K N -1.356 118.659 120.400 -0.642 0.000 2.568 132 K HA 0.656 4.975 4.320 -0.000 0.000 0.273 132 K C -1.364 175.132 176.600 -0.174 0.000 0.951 132 K CA -0.917 55.257 56.287 -0.189 0.000 0.854 132 K CB 1.997 34.664 32.500 0.278 0.000 1.424 132 K HN 0.459 nan 8.250 nan 0.000 0.427 133 V N 2.699 122.561 119.914 -0.087 0.000 2.479 133 V HA 0.015 4.135 4.120 -0.000 0.000 0.281 133 V C 1.110 177.193 176.094 -0.019 0.000 1.031 133 V CA 0.043 62.304 62.300 -0.065 0.000 1.038 133 V CB 0.932 32.737 31.823 -0.031 0.000 0.981 133 V HN 0.713 nan 8.190 nan 0.000 0.478 134 V N 1.193 121.089 119.914 -0.030 0.000 3.645 134 V HA 0.470 4.590 4.120 -0.000 0.000 0.275 134 V C 0.492 176.586 176.094 -0.000 0.000 1.356 134 V CA 0.385 62.681 62.300 -0.007 0.000 1.051 134 V CB -0.066 31.752 31.823 -0.008 0.000 0.828 134 V HN 0.822 nan 8.190 nan 0.000 0.441 135 E N -0.050 120.150 120.200 -0.001 0.000 2.366 135 E HA 0.568 4.918 4.350 -0.000 0.000 0.278 135 E C 0.149 176.758 176.600 0.015 0.000 0.923 135 E CA -0.345 56.061 56.400 0.010 0.000 0.761 135 E CB 1.930 31.638 29.700 0.013 0.000 1.231 135 E HN 0.424 nan 8.360 nan 0.000 0.443 136 G N 1.975 110.787 108.800 0.019 0.000 2.140 136 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.211 136 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.211 136 G C 0.719 175.628 174.900 0.016 0.000 1.013 136 G CA 0.021 45.136 45.100 0.024 0.000 0.705 136 G HN 0.371 nan 8.290 nan 0.000 0.508 137 M N 0.486 120.094 119.600 0.013 0.000 2.319 137 M HA 0.012 4.492 4.480 -0.000 0.000 0.265 137 M C 1.930 178.234 176.300 0.006 0.000 1.068 137 M CA 1.705 57.011 55.300 0.010 0.000 1.118 137 M CB -0.651 31.960 32.600 0.018 0.000 1.395 137 M HN 0.481 nan 8.290 nan 0.000 0.435 138 D N 0.265 120.671 120.400 0.009 0.000 2.219 138 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 138 D C 1.704 178.004 176.300 -0.000 0.000 0.970 138 D CA 0.906 54.909 54.000 0.006 0.000 0.851 138 D CB 0.512 41.318 40.800 0.010 0.000 0.943 138 D HN 0.168 nan 8.370 nan 0.000 0.488 139 V N 0.703 120.618 119.914 0.002 0.000 2.358 139 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 139 V C 2.866 178.936 176.094 -0.039 0.000 1.047 139 V CA 0.941 63.239 62.300 -0.004 0.000 1.035 139 V CB -0.436 31.400 31.823 0.021 0.000 0.658 139 V HN 0.093 nan 8.190 nan 0.000 0.452 140 V N 0.447 120.334 119.914 -0.044 0.000 2.282 140 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 140 V C 2.467 178.516 176.094 -0.074 0.000 1.057 140 V CA 2.654 64.902 62.300 -0.085 0.000 1.032 140 V CB -0.768 31.024 31.823 -0.051 0.000 0.645 140 V HN 0.606 nan 8.190 nan 0.000 0.447 141 K N 0.058 120.437 120.400 -0.035 0.000 2.057 141 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 141 K C 2.245 178.829 176.600 -0.027 0.000 1.049 141 K CA 1.539 57.813 56.287 -0.021 0.000 0.931 141 K CB -0.144 32.354 32.500 -0.003 0.000 0.714 141 K HN 0.395 nan 8.250 nan 0.000 0.440 142 K N 0.350 120.734 120.400 -0.027 0.000 2.032 142 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 142 K C 2.083 178.659 176.600 -0.040 0.000 1.048 142 K CA 1.591 57.864 56.287 -0.023 0.000 0.927 142 K CB -0.187 32.304 32.500 -0.014 0.000 0.712 142 K HN 0.023 nan 8.250 nan 0.000 0.441 143 V N 1.593 121.460 119.914 -0.077 0.000 2.287 143 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 143 V C 2.274 178.312 176.094 -0.094 0.000 1.053 143 V CA 1.867 64.095 62.300 -0.119 0.000 1.027 143 V CB -0.447 31.217 31.823 -0.265 0.000 0.646 143 V HN 0.396 nan 8.190 nan 0.000 0.447 144 E N 0.168 120.315 120.200 -0.088 0.000 2.118 144 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 144 E C 1.598 178.185 176.600 -0.022 0.000 0.992 144 E CA 1.379 57.747 56.400 -0.054 0.000 0.804 144 E CB -0.033 29.647 29.700 -0.033 0.000 0.741 144 E HN 0.557 nan 8.360 nan 0.000 0.458 145 N N 0.050 118.740 118.700 -0.017 0.000 2.336 145 N HA -0.021 4.719 4.740 -0.000 0.000 0.189 145 N C -0.169 175.340 175.510 -0.002 0.000 1.113 145 N CA 0.198 53.246 53.050 -0.003 0.000 0.858 145 N CB 0.462 38.950 38.487 0.001 0.000 0.970 145 N HN -0.013 nan 8.380 nan 0.000 0.471 146 T N 0.911 115.461 114.554 -0.007 0.000 2.932 146 T HA -0.020 4.330 4.350 -0.000 0.000 0.312 146 T C 0.382 175.086 174.700 0.007 0.000 1.071 146 T CA -0.148 61.953 62.100 0.001 0.000 1.128 146 T CB 0.452 69.321 68.868 0.000 0.000 0.984 146 T HN -0.073 nan 8.240 nan 0.000 0.549 147 K N 2.913 123.319 120.400 0.011 0.000 2.451 147 K HA 0.177 4.497 4.320 -0.000 0.000 0.280 147 K C 0.224 176.833 176.600 0.016 0.000 1.020 147 K CA 0.164 56.459 56.287 0.013 0.000 1.008 147 K CB 0.093 32.601 32.500 0.013 0.000 0.917 147 K HN 0.758 nan 8.250 nan 0.000 0.478 148 T N 0.594 115.158 114.554 0.016 0.000 2.942 148 T HA 0.784 5.134 4.350 -0.000 0.000 0.289 148 T C 0.488 175.200 174.700 0.019 0.000 1.044 148 T CA -0.656 61.456 62.100 0.020 0.000 1.023 148 T CB 1.916 70.796 68.868 0.019 0.000 1.123 148 T HN 0.466 nan 8.240 nan 0.000 0.512 149 G N 0.356 109.169 108.800 0.022 0.000 3.099 149 G HA2 0.624 4.584 3.960 -0.000 0.000 0.151 149 G HA3 0.624 4.584 3.960 -0.000 0.000 0.151 149 G C -0.340 174.573 174.900 0.022 0.000 1.265 149 G CA -1.313 43.800 45.100 0.021 0.000 0.981 149 G HN 0.834 nan 8.290 nan 0.000 0.601 150 L N 0.079 121.316 121.223 0.022 0.000 2.476 150 L HA 0.143 4.483 4.340 -0.000 0.000 0.264 150 L C 0.877 177.765 176.870 0.030 0.000 1.224 150 L CA 0.537 55.391 54.840 0.023 0.000 0.821 150 L CB 0.195 42.266 42.059 0.020 0.000 1.101 150 L HN 0.836 nan 8.230 nan 0.000 0.488 151 N N 0.059 118.778 118.700 0.031 0.000 2.741 151 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 151 N C -0.650 174.885 175.510 0.042 0.000 1.112 151 N CA 0.604 53.678 53.050 0.040 0.000 0.750 151 N CB -0.973 37.544 38.487 0.050 0.000 1.119 151 N HN 0.766 nan 8.380 nan 0.000 0.561 152 D N -1.095 119.324 120.400 0.031 0.000 2.837 152 D HA -0.202 4.438 4.640 -0.000 0.000 0.230 152 D C 0.167 176.481 176.300 0.023 0.000 1.152 152 D CA 1.267 55.281 54.000 0.023 0.000 0.736 152 D CB -0.651 40.157 40.800 0.015 0.000 1.084 152 D HN 0.606 nan 8.370 nan 0.000 0.429 153 K N 1.022 121.446 120.400 0.039 0.000 2.227 153 K HA 0.351 4.671 4.320 -0.000 0.000 0.280 153 K C -2.649 173.977 176.600 0.044 0.000 1.041 153 K CA -1.570 54.749 56.287 0.052 0.000 0.905 153 K CB 1.192 33.734 32.500 0.071 0.000 1.068 153 K HN -0.279 nan 8.250 nan 0.000 0.470 154 P HA -0.066 nan 4.420 nan 0.000 0.264 154 P C -0.157 177.167 177.300 0.040 0.000 1.183 154 P CA -0.062 63.063 63.100 0.041 0.000 0.763 154 P CB 0.596 32.328 31.700 0.054 0.000 0.807 155 K N 2.137 122.556 120.400 0.031 0.000 2.097 155 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 155 K C 0.447 177.064 176.600 0.027 0.000 1.050 155 K CA 1.488 57.791 56.287 0.026 0.000 0.938 155 K CB -0.129 32.383 32.500 0.020 0.000 0.718 155 K HN 0.493 nan 8.250 nan 0.000 0.442 156 K N 0.567 120.985 120.400 0.030 0.000 2.182 156 K HA 0.438 4.758 4.320 -0.000 0.000 0.262 156 K C -0.665 175.963 176.600 0.046 0.000 0.957 156 K CA -0.500 55.806 56.287 0.032 0.000 0.842 156 K CB 1.929 34.446 32.500 0.028 0.000 1.099 156 K HN -0.032 nan 8.250 nan 0.000 0.438 157 A N 2.291 125.140 122.820 0.049 0.000 2.520 157 A HA 0.156 4.476 4.320 -0.000 0.000 0.245 157 A C -0.023 177.612 177.584 0.086 0.000 1.072 157 A CA -0.299 51.780 52.037 0.069 0.000 0.761 157 A CB 0.089 19.123 19.000 0.056 0.000 1.004 157 A HN 0.456 nan 8.150 nan 0.000 0.499 158 V N 4.862 124.849 119.914 0.122 0.000 2.288 158 V HA 0.230 4.350 4.120 -0.000 0.000 0.266 158 V C 0.452 176.677 176.094 0.219 0.000 1.048 158 V CA -0.292 62.101 62.300 0.155 0.000 0.842 158 V CB 0.510 32.433 31.823 0.167 0.000 1.064 158 V HN 0.895 nan 8.190 nan 0.000 0.472 159 K N 4.906 125.401 120.400 0.159 0.000 2.159 159 K HA 0.540 4.860 4.320 -0.000 0.000 0.266 159 K C -0.317 176.356 176.600 0.122 0.000 0.975 159 K CA -0.770 55.595 56.287 0.130 0.000 0.865 159 K CB 1.211 33.768 32.500 0.095 0.000 1.087 159 K HN 0.565 nan 8.250 nan 0.000 0.446 160 I N 4.858 125.454 120.570 0.043 0.000 2.357 160 I HA -0.066 4.103 4.170 -0.000 0.000 0.300 160 I C 1.052 177.188 176.117 0.032 0.000 1.159 160 I CA -0.107 61.175 61.300 -0.030 0.000 1.339 160 I CB -0.030 37.791 38.000 -0.299 0.000 1.458 160 I HN 0.720 nan 8.210 nan 0.000 0.577 161 N N 3.644 122.393 118.700 0.080 0.000 2.354 161 N HA -0.092 4.648 4.740 -0.000 0.000 0.179 161 N C -0.023 175.541 175.510 0.091 0.000 1.021 161 N CA 1.031 54.130 53.050 0.082 0.000 0.887 161 N CB 0.311 38.852 38.487 0.090 0.000 0.974 161 N HN 0.627 nan 8.380 nan 0.000 0.437 162 D N -1.594 118.881 120.400 0.125 0.000 2.661 162 D HA 0.449 5.089 4.640 -0.000 0.000 0.228 162 D C -1.445 174.925 176.300 0.116 0.000 1.210 162 D CA -0.652 53.436 54.000 0.147 0.000 0.826 162 D CB 1.337 42.283 40.800 0.242 0.000 1.542 162 D HN 0.244 nan 8.370 nan 0.000 0.447 163 C N 0.526 119.782 119.300 -0.072 0.000 3.311 163 C HA 1.118 5.578 4.460 -0.000 0.000 0.325 163 C C 0.013 174.567 174.990 -0.726 0.000 1.352 163 C CA -0.154 58.596 59.018 -0.446 0.000 1.308 163 C CB 1.116 28.875 27.740 0.030 0.000 1.619 163 C HN 0.859 nan 8.230 nan 0.000 0.469 164 G N -0.361 107.784 108.800 -1.092 0.000 2.322 164 G HA2 0.576 4.536 3.960 -0.000 0.000 0.295 164 G HA3 0.576 4.536 3.960 -0.000 0.000 0.295 164 G C -2.127 172.605 174.900 -0.280 0.000 1.369 164 G CA -0.227 44.559 45.100 -0.523 0.000 0.821 164 G HN 1.439 nan 8.290 nan 0.000 0.536 165 V N 1.241 121.152 119.914 -0.005 0.000 2.398 165 V HA 0.491 4.611 4.120 -0.000 0.000 0.286 165 V C 0.793 176.974 176.094 0.145 0.000 1.026 165 V CA -0.545 61.787 62.300 0.054 0.000 0.868 165 V CB 0.936 32.765 31.823 0.011 0.000 0.982 165 V HN 0.643 nan 8.190 nan 0.000 0.443 166 L N 0.000 121.316 121.223 0.156 0.000 2.949 166 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 166 L CA 0.000 54.916 54.840 0.128 0.000 0.813 166 L CB 0.000 42.125 42.059 0.109 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502