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 2vjh_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLDAFSKAVV SADQKTGYIG GAELAALKTY IANGNKRLDA VNAITSNASC DATA SEQUENCE IVSDAVSGMI CENPGLISAG GXCYTNRRMA ACLRDGEIVL RYVTYALLAG DATA SEQUENCE DASVLEDRCL NGLKETYMAL GVPIPSAIRA VSIMKASAVA FINNTASKRK DATA SEQUENCE IETPQGDCAA LASEAGSYFD MAASALR 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 L N 1.450 122.666 121.223 -0.011 0.000 2.334 2 L HA 0.725 5.065 4.340 0.001 0.000 0.270 2 L C -0.710 176.156 176.870 -0.006 0.000 1.018 2 L CA -0.650 54.185 54.840 -0.009 0.000 0.811 2 L CB 1.825 43.875 42.059 -0.015 0.000 1.271 2 L HN 0.895 nan 8.230 nan 0.000 0.443 3 D N 0.061 120.463 120.400 0.003 0.000 2.621 3 D HA 0.448 5.088 4.640 0.001 0.000 0.255 3 D C 0.638 176.881 176.300 -0.095 0.000 1.122 3 D CA -0.336 53.662 54.000 -0.004 0.000 1.096 3 D CB 1.081 41.925 40.800 0.074 0.000 1.282 3 D HN 0.448 nan 8.370 nan 0.000 0.619 4 A N -0.804 121.856 122.820 -0.268 0.000 1.940 4 A HA -0.089 4.231 4.320 0.001 0.000 0.219 4 A C 1.852 179.092 177.584 -0.572 0.000 1.176 4 A CA 1.213 52.914 52.037 -0.560 0.000 0.631 4 A CB -1.097 17.180 19.000 -1.206 0.000 0.814 4 A HN 0.505 nan 8.150 nan 0.000 0.446 5 F N 0.932 120.743 119.950 -0.233 0.000 2.149 5 F HA -0.103 4.424 4.527 0.001 0.000 0.294 5 F C 2.949 178.691 175.800 -0.097 0.000 1.095 5 F CA 1.509 59.416 58.000 -0.154 0.000 1.276 5 F CB -0.657 38.272 39.000 -0.118 0.000 1.023 5 F HN 0.302 nan 8.300 nan 0.000 0.480 6 S N -0.095 115.668 115.700 0.106 0.000 2.423 6 S HA -0.195 4.275 4.470 0.001 0.000 0.231 6 S C 1.941 176.540 174.600 -0.002 0.000 1.014 6 S CA 1.092 59.316 58.200 0.041 0.000 0.965 6 S CB -0.434 62.785 63.200 0.031 0.000 0.785 6 S HN 0.211 nan 8.310 nan 0.000 0.495 7 K N 2.554 122.934 120.400 -0.033 0.000 2.032 7 K HA 0.103 4.424 4.320 0.001 0.000 0.209 7 K C 2.193 178.769 176.600 -0.040 0.000 1.048 7 K CA 1.517 57.778 56.287 -0.044 0.000 0.927 7 K CB -1.127 31.332 32.500 -0.068 0.000 0.712 7 K HN 0.395 nan 8.250 nan 0.000 0.441 8 A N 0.023 122.812 122.820 -0.052 0.000 1.908 8 A HA -0.119 4.202 4.320 0.001 0.000 0.218 8 A C 2.342 179.922 177.584 -0.007 0.000 1.181 8 A CA 1.882 53.901 52.037 -0.030 0.000 0.627 8 A CB -0.807 18.176 19.000 -0.029 0.000 0.818 8 A HN 0.143 nan 8.150 nan 0.000 0.445 9 V N -0.413 119.503 119.914 0.003 0.000 2.343 9 V HA -0.230 3.890 4.120 0.001 0.000 0.247 9 V C 2.580 178.664 176.094 -0.016 0.000 1.051 9 V CA 1.969 64.266 62.300 -0.004 0.000 1.036 9 V CB -0.658 31.165 31.823 0.000 0.000 0.654 9 V HN 0.386 nan 8.190 nan 0.000 0.451 10 V N 0.176 120.081 119.914 -0.015 0.000 2.343 10 V HA -0.241 3.879 4.120 0.001 0.000 0.247 10 V C 2.525 178.609 176.094 -0.015 0.000 1.051 10 V CA 2.355 64.644 62.300 -0.017 0.000 1.036 10 V CB -0.695 31.119 31.823 -0.016 0.000 0.654 10 V HN 0.618 nan 8.190 nan 0.000 0.451 11 S N 0.689 116.381 115.700 -0.013 0.000 2.368 11 S HA -0.166 4.305 4.470 0.001 0.000 0.225 11 S C 2.236 176.832 174.600 -0.006 0.000 1.030 11 S CA 1.357 59.551 58.200 -0.009 0.000 0.999 11 S CB -0.589 62.606 63.200 -0.009 0.000 0.844 11 S HN 0.647 nan 8.310 nan 0.000 0.459 12 A N 1.762 124.578 122.820 -0.007 0.000 1.933 12 A HA -0.192 4.129 4.320 0.001 0.000 0.218 12 A C 1.905 179.480 177.584 -0.016 0.000 1.175 12 A CA 1.965 54.000 52.037 -0.004 0.000 0.628 12 A CB -0.876 18.122 19.000 -0.004 0.000 0.814 12 A HN 0.514 nan 8.150 nan 0.000 0.444 13 D N -0.800 119.584 120.400 -0.027 0.000 2.144 13 D HA -0.169 4.472 4.640 0.001 0.000 0.200 13 D C 2.037 178.325 176.300 -0.021 0.000 0.978 13 D CA 1.463 55.442 54.000 -0.035 0.000 0.833 13 D CB -0.201 40.576 40.800 -0.038 0.000 0.961 13 D HN 0.581 nan 8.370 nan 0.000 0.470 14 Q N -0.503 119.289 119.800 -0.013 0.000 2.234 14 Q HA -0.113 4.227 4.340 0.001 0.000 0.206 14 Q C 1.373 177.372 176.000 -0.002 0.000 0.980 14 Q CA 1.060 56.858 55.803 -0.008 0.000 0.869 14 Q CB 0.106 28.840 28.738 -0.006 0.000 0.912 14 Q HN 0.261 nan 8.270 nan 0.000 0.436 15 K N -0.518 119.883 120.400 0.001 0.000 2.372 15 K HA 0.108 4.429 4.320 0.001 0.000 0.200 15 K C -0.090 176.519 176.600 0.015 0.000 1.022 15 K CA 0.278 56.571 56.287 0.010 0.000 1.125 15 K CB 0.821 33.330 32.500 0.016 0.000 0.855 15 K HN -0.051 nan 8.250 nan 0.000 0.524 16 T N 0.407 114.963 114.554 0.004 0.000 3.996 16 T HA -0.179 4.171 4.350 0.001 0.000 0.348 16 T C 0.300 175.019 174.700 0.032 0.000 0.757 16 T CA 0.698 62.801 62.100 0.004 0.000 1.898 16 T CB -1.522 67.356 68.868 0.018 0.000 1.861 16 T HN 0.573 nan 8.240 nan 0.000 0.821 17 G N -1.028 107.788 108.800 0.027 0.000 2.417 17 G HA2 0.644 4.605 3.960 0.001 0.000 0.334 17 G HA3 0.644 4.605 3.960 0.001 0.000 0.334 17 G C -0.620 174.321 174.900 0.069 0.000 1.150 17 G CA -0.930 44.226 45.100 0.093 0.000 0.923 17 G HN 0.365 nan 8.290 nan 0.000 0.485 18 Y N -0.144 120.160 120.300 0.005 0.000 2.301 18 Y HA 0.344 4.895 4.550 0.001 0.000 0.328 18 Y C 1.007 176.913 175.900 0.010 0.000 1.242 18 Y CA -0.279 57.825 58.100 0.007 0.000 1.323 18 Y CB 1.385 39.849 38.460 0.006 0.000 1.266 18 Y HN 0.179 nan 8.280 nan 0.000 0.527 19 I N 2.572 123.232 120.570 0.151 0.000 2.297 19 I HA 0.396 4.566 4.170 0.001 0.000 0.291 19 I C 0.501 176.684 176.117 0.110 0.000 1.033 19 I CA 0.221 61.582 61.300 0.101 0.000 1.253 19 I CB 0.300 38.339 38.000 0.066 0.000 1.396 19 I HN 0.750 nan 8.210 nan 0.000 0.476 20 G N 2.982 111.835 108.800 0.087 0.000 3.021 20 G HA2 0.612 4.572 3.960 0.001 0.000 0.290 20 G HA3 0.612 4.572 3.960 0.001 0.000 0.290 20 G C 0.296 175.227 174.900 0.050 0.000 1.291 20 G CA -0.106 45.033 45.100 0.065 0.000 0.834 20 G HN 0.797 nan 8.290 nan 0.000 0.564 21 G N 0.164 108.987 108.800 0.039 0.000 2.699 21 G HA2 -0.045 3.915 3.960 0.001 0.000 0.347 21 G HA3 -0.045 3.915 3.960 0.001 0.000 0.347 21 G C 1.744 176.665 174.900 0.034 0.000 1.225 21 G CA 2.826 47.945 45.100 0.032 0.000 0.973 21 G HN 1.948 nan 8.290 nan 0.000 0.551 22 A N -0.556 122.283 122.820 0.031 0.000 1.930 22 A HA 0.231 4.552 4.320 0.001 0.000 0.215 22 A C 2.166 179.770 177.584 0.032 0.000 1.176 22 A CA 2.209 54.263 52.037 0.029 0.000 0.632 22 A CB -0.407 18.607 19.000 0.023 0.000 0.819 22 A HN 0.716 nan 8.150 nan 0.000 0.445 23 E N 0.336 120.557 120.200 0.036 0.000 2.077 23 E HA -0.127 4.224 4.350 0.001 0.000 0.193 23 E C 1.826 178.455 176.600 0.048 0.000 0.989 23 E CA 1.105 57.526 56.400 0.036 0.000 0.800 23 E CB -0.348 29.376 29.700 0.040 0.000 0.746 23 E HN 0.570 nan 8.360 nan 0.000 0.452 24 L N 0.200 121.458 121.223 0.058 0.000 2.141 24 L HA -0.130 4.210 4.340 0.001 0.000 0.209 24 L C 2.340 179.257 176.870 0.077 0.000 1.094 24 L CA 0.841 55.726 54.840 0.075 0.000 0.763 24 L CB -0.389 41.711 42.059 0.068 0.000 0.908 24 L HN 0.205 nan 8.230 nan 0.000 0.437 25 A N 0.007 122.862 122.820 0.059 0.000 1.877 25 A HA -0.206 4.114 4.320 0.001 0.000 0.216 25 A C 2.508 180.130 177.584 0.064 0.000 1.186 25 A CA 1.730 53.801 52.037 0.057 0.000 0.620 25 A CB -0.686 18.339 19.000 0.042 0.000 0.822 25 A HN 0.416 nan 8.150 nan 0.000 0.443 26 A N -0.412 122.440 122.820 0.054 0.000 1.933 26 A HA -0.049 4.271 4.320 0.001 0.000 0.218 26 A C 2.181 179.811 177.584 0.078 0.000 1.175 26 A CA 1.548 53.616 52.037 0.052 0.000 0.628 26 A CB -0.556 18.459 19.000 0.026 0.000 0.814 26 A HN 0.482 nan 8.150 nan 0.000 0.444 27 L N -1.037 120.236 121.223 0.083 0.000 2.072 27 L HA -0.145 4.196 4.340 0.001 0.000 0.205 27 L C 2.544 179.571 176.870 0.262 0.000 1.079 27 L CA 1.439 56.362 54.840 0.138 0.000 0.752 27 L CB -0.416 41.766 42.059 0.205 0.000 0.906 27 L HN 0.341 nan 8.230 nan 0.000 0.436 28 K N -0.517 119.998 120.400 0.191 0.000 2.103 28 K HA -0.150 4.170 4.320 0.001 0.000 0.207 28 K C 2.040 178.730 176.600 0.150 0.000 1.048 28 K CA 1.770 58.156 56.287 0.165 0.000 0.930 28 K CB -0.221 32.343 32.500 0.106 0.000 0.716 28 K HN 0.260 nan 8.250 nan 0.000 0.444 29 T N 0.212 114.844 114.554 0.129 0.000 2.821 29 T HA -0.159 4.192 4.350 0.001 0.000 0.267 29 T C 1.458 176.229 174.700 0.118 0.000 1.046 29 T CA 0.960 63.120 62.100 0.100 0.000 1.139 29 T CB -0.320 68.593 68.868 0.074 0.000 0.871 29 T HN 0.284 nan 8.240 nan 0.000 0.454 30 Y N 1.528 121.845 120.300 0.029 0.000 2.128 30 Y HA -0.164 4.387 4.550 0.001 0.000 0.284 30 Y C 1.983 177.929 175.900 0.076 0.000 1.154 30 Y CA 1.219 59.325 58.100 0.010 0.000 1.149 30 Y CB -0.382 38.019 38.460 -0.098 0.000 0.976 30 Y HN 0.157 nan 8.280 nan 0.000 0.505 31 I N -0.016 120.751 120.570 0.328 0.000 2.226 31 I HA -0.320 3.850 4.170 0.001 0.000 0.245 31 I C 2.642 178.813 176.117 0.090 0.000 1.100 31 I CA 1.216 62.666 61.300 0.250 0.000 1.374 31 I CB -0.667 37.490 38.000 0.262 0.000 1.057 31 I HN 0.333 nan 8.210 nan 0.000 0.413 32 A N 0.590 123.453 122.820 0.071 0.000 1.972 32 A HA -0.170 4.150 4.320 0.001 0.000 0.219 32 A C 1.787 179.368 177.584 -0.005 0.000 1.169 32 A CA 1.654 53.711 52.037 0.033 0.000 0.635 32 A CB -0.509 18.513 19.000 0.037 0.000 0.810 32 A HN 0.431 nan 8.150 nan 0.000 0.446 33 N N -0.020 118.653 118.700 -0.045 0.000 2.314 33 N HA 0.046 4.786 4.740 0.001 0.000 0.200 33 N C 1.510 176.946 175.510 -0.124 0.000 1.135 33 N CA 0.764 53.763 53.050 -0.086 0.000 0.835 33 N CB -0.020 38.398 38.487 -0.114 0.000 0.989 33 N HN 0.463 nan 8.380 nan 0.000 0.478 34 G N 1.421 110.161 108.800 -0.101 0.000 2.418 34 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 34 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 34 G C 1.586 176.459 174.900 -0.045 0.000 1.158 34 G CA 0.420 45.466 45.100 -0.090 0.000 0.771 34 G HN 0.290 nan 8.290 nan 0.000 0.545 35 N N 0.919 119.605 118.700 -0.023 0.000 2.104 35 N HA -0.077 4.664 4.740 0.001 0.000 0.190 35 N C 2.169 177.671 175.510 -0.013 0.000 1.024 35 N CA 1.018 54.062 53.050 -0.010 0.000 0.853 35 N CB -0.237 38.248 38.487 -0.002 0.000 1.008 35 N HN 0.395 nan 8.380 nan 0.000 0.424 36 K N 0.877 121.262 120.400 -0.024 0.000 2.057 36 K HA -0.108 4.213 4.320 0.001 0.000 0.207 36 K C 2.132 178.721 176.600 -0.018 0.000 1.049 36 K CA 0.706 56.982 56.287 -0.018 0.000 0.931 36 K CB -0.103 32.381 32.500 -0.025 0.000 0.714 36 K HN 0.170 nan 8.250 nan 0.000 0.440 37 R N 1.514 121.988 120.500 -0.044 0.000 2.081 37 R HA -0.100 4.241 4.340 0.001 0.000 0.235 37 R C 2.306 178.610 176.300 0.005 0.000 1.131 37 R CA 1.061 57.141 56.100 -0.033 0.000 0.960 37 R CB -0.253 29.991 30.300 -0.093 0.000 0.856 37 R HN 0.121 nan 8.270 nan 0.000 0.436 38 L N 0.647 121.873 121.223 0.004 0.000 2.042 38 L HA -0.223 4.118 4.340 0.001 0.000 0.210 38 L C 2.068 178.951 176.870 0.021 0.000 1.076 38 L CA 1.354 56.206 54.840 0.019 0.000 0.749 38 L CB -0.582 41.486 42.059 0.016 0.000 0.893 38 L HN 0.268 nan 8.230 nan 0.000 0.432 39 D N 0.125 120.536 120.400 0.017 0.000 2.144 39 D HA -0.139 4.502 4.640 0.001 0.000 0.199 39 D C 2.225 178.546 176.300 0.035 0.000 0.984 39 D CA 1.472 55.486 54.000 0.022 0.000 0.834 39 D CB 0.081 40.892 40.800 0.020 0.000 0.955 39 D HN 0.315 nan 8.370 nan 0.000 0.465 40 A N 0.788 123.632 122.820 0.039 0.000 1.883 40 A HA -0.161 4.160 4.320 0.001 0.000 0.217 40 A C 2.586 180.213 177.584 0.071 0.000 1.186 40 A CA 1.420 53.493 52.037 0.061 0.000 0.624 40 A CB -0.857 18.178 19.000 0.059 0.000 0.822 40 A HN 0.140 nan 8.150 nan 0.000 0.444 41 V N 0.883 120.834 119.914 0.062 0.000 2.287 41 V HA -0.293 3.828 4.120 0.001 0.000 0.248 41 V C 2.464 178.582 176.094 0.040 0.000 1.053 41 V CA 2.415 64.751 62.300 0.061 0.000 1.027 41 V CB -1.176 30.683 31.823 0.061 0.000 0.646 41 V HN 0.749 nan 8.190 nan 0.000 0.447 42 N N 0.558 119.275 118.700 0.028 0.000 2.149 42 N HA -0.180 4.561 4.740 0.001 0.000 0.188 42 N C 1.718 177.222 175.510 -0.010 0.000 1.019 42 N CA 1.720 54.775 53.050 0.007 0.000 0.857 42 N CB -0.357 38.134 38.487 0.007 0.000 0.997 42 N HN 0.444 nan 8.380 nan 0.000 0.426 43 A N 0.323 123.152 122.820 0.015 0.000 1.908 43 A HA -0.111 4.209 4.320 0.001 0.000 0.218 43 A C 2.301 179.858 177.584 -0.044 0.000 1.181 43 A CA 1.402 53.448 52.037 0.015 0.000 0.627 43 A CB -0.669 18.393 19.000 0.102 0.000 0.818 43 A HN 0.412 nan 8.150 nan 0.000 0.445 44 I N -0.328 120.253 120.570 0.017 0.000 2.339 44 I HA -0.160 4.011 4.170 0.001 0.000 0.245 44 I C 2.852 178.943 176.117 -0.044 0.000 1.096 44 I CA 1.628 62.941 61.300 0.022 0.000 1.408 44 I CB -0.724 37.341 38.000 0.108 0.000 1.092 44 I HN 0.517 nan 8.210 nan 0.000 0.423 45 T N -1.973 112.563 114.554 -0.030 0.000 2.788 45 T HA -0.123 4.227 4.350 0.001 0.000 0.268 45 T C 1.929 176.584 174.700 -0.075 0.000 1.044 45 T CA 1.595 63.671 62.100 -0.040 0.000 1.139 45 T CB -0.540 68.318 68.868 -0.017 0.000 0.867 45 T HN 0.140 nan 8.240 nan 0.000 0.454 46 S N 2.024 117.662 115.700 -0.103 0.000 2.469 46 S HA 0.030 4.500 4.470 0.001 0.000 0.238 46 S C 1.411 175.889 174.600 -0.203 0.000 0.998 46 S CA 0.665 58.787 58.200 -0.131 0.000 0.957 46 S CB -0.276 62.848 63.200 -0.127 0.000 0.764 46 S HN 0.609 nan 8.310 nan 0.000 0.514 47 N N 0.249 118.778 118.700 -0.285 0.000 2.238 47 N HA 0.333 5.074 4.740 0.001 0.000 0.235 47 N C 1.077 176.482 175.510 -0.176 0.000 1.209 47 N CA 0.339 53.166 53.050 -0.372 0.000 0.879 47 N CB 0.612 38.514 38.487 -0.975 0.000 1.136 47 N HN 0.273 nan 8.380 nan 0.000 0.517 48 A N 0.891 123.652 122.820 -0.100 0.000 1.883 48 A HA -0.178 4.143 4.320 0.001 0.000 0.217 48 A C 2.385 179.962 177.584 -0.012 0.000 1.186 48 A CA 2.117 54.133 52.037 -0.036 0.000 0.624 48 A CB -0.577 18.403 19.000 -0.035 0.000 0.822 48 A HN 0.311 nan 8.150 nan 0.000 0.444 49 S N -1.036 114.651 115.700 -0.022 0.000 2.383 49 S HA -0.199 4.272 4.470 0.001 0.000 0.227 49 S C 2.132 176.740 174.600 0.012 0.000 1.026 49 S CA 1.680 59.878 58.200 -0.004 0.000 0.981 49 S CB -1.096 62.098 63.200 -0.010 0.000 0.818 49 S HN 0.905 nan 8.310 nan 0.000 0.472 50 C N 1.023 120.329 119.300 0.009 0.000 2.429 50 C HA 0.083 4.544 4.460 0.001 0.000 0.277 50 C C 2.405 177.447 174.990 0.087 0.000 1.262 50 C CA 0.764 59.811 59.018 0.048 0.000 1.733 50 C CB -1.670 26.105 27.740 0.057 0.000 2.010 50 C HN 0.694 nan 8.230 nan 0.000 0.483 51 I N 1.084 121.713 120.570 0.097 0.000 2.179 51 I HA -0.150 4.021 4.170 0.001 0.000 0.242 51 I C 2.645 178.813 176.117 0.086 0.000 1.088 51 I CA 1.784 63.160 61.300 0.126 0.000 1.357 51 I CB -0.414 37.676 38.000 0.149 0.000 1.051 51 I HN 0.248 nan 8.210 nan 0.000 0.409 52 V N 0.685 120.641 119.914 0.070 0.000 2.307 52 V HA -0.241 3.880 4.120 0.001 0.000 0.245 52 V C 2.628 178.751 176.094 0.048 0.000 1.045 52 V CA 2.154 64.491 62.300 0.061 0.000 1.024 52 V CB -0.876 30.977 31.823 0.050 0.000 0.651 52 V HN 0.583 nan 8.190 nan 0.000 0.449 53 S N 0.508 116.232 115.700 0.040 0.000 2.368 53 S HA -0.280 4.191 4.470 0.001 0.000 0.224 53 S C 1.770 176.389 174.600 0.031 0.000 1.029 53 S CA 1.784 60.003 58.200 0.031 0.000 0.988 53 S CB -0.663 62.552 63.200 0.026 0.000 0.838 53 S HN 0.662 nan 8.310 nan 0.000 0.462 54 D N 2.107 122.530 120.400 0.038 0.000 2.144 54 D HA -0.019 4.622 4.640 0.001 0.000 0.199 54 D C 2.003 178.317 176.300 0.023 0.000 0.984 54 D CA 1.348 55.368 54.000 0.032 0.000 0.834 54 D CB -0.477 40.349 40.800 0.044 0.000 0.955 54 D HN 0.497 nan 8.370 nan 0.000 0.465 55 A N -0.259 122.579 122.820 0.029 0.000 1.872 55 A HA -0.053 4.268 4.320 0.001 0.000 0.214 55 A C 2.457 180.055 177.584 0.024 0.000 1.187 55 A CA 1.405 53.456 52.037 0.022 0.000 0.614 55 A CB -0.751 18.269 19.000 0.033 0.000 0.826 55 A HN 0.211 nan 8.150 nan 0.000 0.442 56 V N -0.150 119.781 119.914 0.029 0.000 2.307 56 V HA -0.196 3.924 4.120 0.001 0.000 0.245 56 V C 2.759 178.863 176.094 0.017 0.000 1.045 56 V CA 2.268 64.583 62.300 0.025 0.000 1.024 56 V CB -0.860 30.979 31.823 0.027 0.000 0.651 56 V HN 0.532 nan 8.190 nan 0.000 0.449 57 S N 0.601 116.311 115.700 0.017 0.000 2.383 57 S HA -0.144 4.326 4.470 0.001 0.000 0.229 57 S C 2.047 176.652 174.600 0.010 0.000 1.030 57 S CA 1.420 59.628 58.200 0.013 0.000 1.002 57 S CB -0.648 62.560 63.200 0.014 0.000 0.829 57 S HN 0.710 nan 8.310 nan 0.000 0.467 58 G N 1.409 110.214 108.800 0.009 0.000 2.404 58 G HA2 -0.208 3.753 3.960 0.001 0.000 0.215 58 G HA3 -0.208 3.753 3.960 0.001 0.000 0.215 58 G C 1.354 176.256 174.900 0.003 0.000 1.174 58 G CA 0.864 45.966 45.100 0.003 0.000 0.780 58 G HN 0.457 nan 8.290 nan 0.000 0.537 59 M N -0.003 119.601 119.600 0.006 0.000 2.106 59 M HA -0.056 4.425 4.480 0.001 0.000 0.259 59 M C 2.426 178.728 176.300 0.004 0.000 1.068 59 M CA 1.585 56.888 55.300 0.006 0.000 1.100 59 M CB -0.232 32.373 32.600 0.009 0.000 1.351 59 M HN 0.260 nan 8.290 nan 0.000 0.404 60 I N 0.242 120.816 120.570 0.007 0.000 2.286 60 I HA -0.297 3.873 4.170 0.001 0.000 0.245 60 I C 2.867 178.989 176.117 0.007 0.000 1.104 60 I CA 1.179 62.484 61.300 0.008 0.000 1.397 60 I CB -0.516 37.492 38.000 0.012 0.000 1.072 60 I HN 0.629 nan 8.210 nan 0.000 0.417 61 C N 0.100 119.404 119.300 0.006 0.000 2.432 61 C HA -0.066 4.394 4.460 0.001 0.000 0.280 61 C C 2.236 177.227 174.990 0.001 0.000 1.353 61 C CA 0.401 59.421 59.018 0.004 0.000 1.766 61 C CB -1.257 26.485 27.740 0.003 0.000 1.924 61 C HN 0.461 nan 8.230 nan 0.000 0.509 62 E N 0.793 120.993 120.200 0.000 0.000 2.299 62 E HA -0.009 4.341 4.350 0.001 0.000 0.193 62 E C 0.291 176.890 176.600 -0.001 0.000 0.998 62 E CA 0.472 56.871 56.400 -0.002 0.000 0.851 62 E CB -0.059 29.639 29.700 -0.003 0.000 0.795 62 E HN 0.649 nan 8.360 nan 0.000 0.492 63 N N 0.125 118.825 118.700 -0.000 0.000 2.750 63 N HA 0.114 4.855 4.740 0.001 0.000 0.253 63 N C -2.437 173.074 175.510 0.001 0.000 1.408 63 N CA -1.939 51.110 53.050 -0.001 0.000 0.780 63 N CB 0.962 39.447 38.487 -0.002 0.000 1.191 63 N HN -0.205 nan 8.380 nan 0.000 0.511 64 P HA 0.073 nan 4.420 nan 0.000 0.230 64 P C 1.364 178.667 177.300 0.004 0.000 1.158 64 P CA 0.500 63.603 63.100 0.006 0.000 0.769 64 P CB 0.120 31.823 31.700 0.005 0.000 0.807 65 G N 0.456 109.254 108.800 -0.004 0.000 2.485 65 G HA2 -0.245 3.716 3.960 0.001 0.000 0.221 65 G HA3 -0.245 3.716 3.960 0.001 0.000 0.221 65 G C 1.413 176.308 174.900 -0.007 0.000 1.115 65 G CA 0.397 45.490 45.100 -0.012 0.000 0.751 65 G HN 0.271 nan 8.290 nan 0.000 0.567 66 L N 0.373 121.598 121.223 0.004 0.000 2.265 66 L HA -0.008 4.333 4.340 0.001 0.000 0.215 66 L C 2.428 179.326 176.870 0.046 0.000 1.117 66 L CA 0.936 55.785 54.840 0.014 0.000 0.782 66 L CB -0.216 41.849 42.059 0.009 0.000 0.914 66 L HN 0.492 nan 8.230 nan 0.000 0.441 67 I N -4.380 116.223 120.570 0.054 0.000 4.082 67 I HA 0.196 4.366 4.170 0.001 0.000 0.337 67 I C 1.164 177.354 176.117 0.122 0.000 1.352 67 I CA -0.457 60.911 61.300 0.115 0.000 1.097 67 I CB 0.063 38.117 38.000 0.089 0.000 1.048 67 I HN 0.040 nan 8.210 nan 0.000 0.393 68 S N 1.786 117.490 115.700 0.007 0.000 2.600 68 S HA 0.659 5.130 4.470 0.001 0.000 0.265 68 S C 0.670 175.053 174.600 -0.362 0.000 1.325 68 S CA -0.268 57.867 58.200 -0.109 0.000 1.002 68 S CB 1.139 64.283 63.200 -0.093 0.000 0.921 68 S HN 0.418 nan 8.310 nan 0.000 0.554 69 A N 0.699 123.133 122.820 -0.643 0.000 2.540 69 A HA 0.495 4.816 4.320 0.001 0.000 0.239 69 A C 1.574 178.854 177.584 -0.507 0.000 1.061 69 A CA 0.123 51.501 52.037 -1.097 0.000 0.758 69 A CB -1.512 17.075 19.000 -0.689 0.000 0.991 69 A HN 2.470 nan 8.150 nan 0.000 0.502 70 G N 1.417 110.002 108.800 -0.358 0.000 2.168 70 G HA2 -0.036 3.925 3.960 0.001 0.000 0.263 70 G HA3 -0.036 3.925 3.960 0.001 0.000 0.263 70 G C 0.912 175.774 174.900 -0.064 0.000 0.977 70 G CA 0.917 45.946 45.100 -0.120 0.000 0.659 70 G HN 1.890 nan 8.290 nan 0.000 0.533 74 Y N 3.667 123.958 120.300 -0.015 0.000 2.425 74 Y HA 0.459 5.009 4.550 0.001 0.000 0.331 74 Y C 0.879 176.774 175.900 -0.008 0.000 1.157 74 Y CA 2.201 60.294 58.100 -0.010 0.000 1.372 74 Y CB 0.476 38.930 38.460 -0.010 0.000 1.253 74 Y HN 0.715 nan 8.280 nan 0.000 0.536 75 T N 2.285 116.415 114.554 -0.706 0.000 0.541 75 T HA -0.216 4.134 4.350 0.001 0.000 0.774 75 T C 0.319 174.891 174.700 -0.213 0.000 0.992 75 T CA -0.009 61.797 62.100 -0.489 0.000 4.077 75 T CB -0.750 67.895 68.868 -0.372 0.000 2.303 75 T HN 0.834 nan 8.240 nan 0.000 0.398 76 N N 1.092 119.695 118.700 -0.161 0.000 2.223 76 N HA -0.100 4.640 4.740 0.001 0.000 0.185 76 N C 2.027 177.500 175.510 -0.063 0.000 1.016 76 N CA 1.640 54.636 53.050 -0.089 0.000 0.863 76 N CB -0.413 38.032 38.487 -0.070 0.000 0.983 76 N HN 0.667 nan 8.380 nan 0.000 0.429 77 R N 1.224 121.684 120.500 -0.067 0.000 2.081 77 R HA 0.001 4.341 4.340 0.001 0.000 0.235 77 R C 2.063 178.347 176.300 -0.027 0.000 1.131 77 R CA 1.078 57.154 56.100 -0.039 0.000 0.960 77 R CB 0.079 30.357 30.300 -0.036 0.000 0.856 77 R HN 0.179 nan 8.270 nan 0.000 0.436 78 R N -0.204 120.275 120.500 -0.035 0.000 2.075 78 R HA -0.122 4.218 4.340 0.001 0.000 0.232 78 R C 2.318 178.610 176.300 -0.013 0.000 1.126 78 R CA 1.604 57.694 56.100 -0.017 0.000 0.963 78 R CB -0.353 29.943 30.300 -0.006 0.000 0.858 78 R HN 0.211 nan 8.270 nan 0.000 0.435 79 M N 0.925 120.512 119.600 -0.021 0.000 2.108 79 M HA -0.110 4.371 4.480 0.001 0.000 0.261 79 M C 2.131 178.429 176.300 -0.004 0.000 1.066 79 M CA 1.844 57.137 55.300 -0.011 0.000 1.107 79 M CB -0.267 32.323 32.600 -0.017 0.000 1.356 79 M HN 0.139 nan 8.290 nan 0.000 0.406 80 A N -0.217 122.598 122.820 -0.008 0.000 1.902 80 A HA 0.006 4.327 4.320 0.001 0.000 0.217 80 A C 2.386 179.977 177.584 0.012 0.000 1.181 80 A CA 2.136 54.174 52.037 0.001 0.000 0.623 80 A CB -1.495 17.502 19.000 -0.004 0.000 0.818 80 A HN 0.660 nan 8.150 nan 0.000 0.443 81 A N -1.195 121.632 122.820 0.013 0.000 1.902 81 A HA -0.213 4.108 4.320 0.001 0.000 0.217 81 A C 2.420 180.027 177.584 0.038 0.000 1.181 81 A CA 1.761 53.815 52.037 0.028 0.000 0.623 81 A CB -1.384 17.632 19.000 0.026 0.000 0.818 81 A HN 0.807 nan 8.150 nan 0.000 0.443 82 C N -0.601 118.712 119.300 0.021 0.000 2.453 82 C HA 0.013 4.474 4.460 0.001 0.000 0.277 82 C C 2.624 177.638 174.990 0.041 0.000 1.262 82 C CA 1.067 60.100 59.018 0.024 0.000 1.718 82 C CB -1.599 26.141 27.740 -0.001 0.000 2.031 82 C HN 0.586 nan 8.230 nan 0.000 0.480 83 L N 0.784 122.025 121.223 0.031 0.000 2.042 83 L HA -0.173 4.167 4.340 0.001 0.000 0.210 83 L C 2.961 179.856 176.870 0.041 0.000 1.076 83 L CA 2.134 56.994 54.840 0.033 0.000 0.749 83 L CB -0.824 41.248 42.059 0.022 0.000 0.893 83 L HN 0.424 nan 8.230 nan 0.000 0.432 84 R N 0.234 120.758 120.500 0.040 0.000 2.083 84 R HA -0.207 4.134 4.340 0.001 0.000 0.237 84 R C 1.853 178.191 176.300 0.063 0.000 1.137 84 R CA 2.190 58.317 56.100 0.044 0.000 0.951 84 R CB -0.226 30.099 30.300 0.042 0.000 0.851 84 R HN 0.307 nan 8.270 nan 0.000 0.434 85 D N -0.490 119.962 120.400 0.087 0.000 2.117 85 D HA -0.089 4.551 4.640 0.001 0.000 0.197 85 D C 1.764 178.132 176.300 0.114 0.000 0.987 85 D CA 1.524 55.597 54.000 0.123 0.000 0.829 85 D CB -0.675 40.244 40.800 0.198 0.000 0.961 85 D HN 0.506 nan 8.370 nan 0.000 0.460 86 G N 0.660 109.520 108.800 0.101 0.000 2.491 86 G HA2 -0.355 3.605 3.960 0.001 0.000 0.218 86 G HA3 -0.355 3.605 3.960 0.001 0.000 0.218 86 G C 1.467 176.417 174.900 0.082 0.000 1.180 86 G CA 1.090 46.249 45.100 0.098 0.000 0.774 86 G HN 0.361 nan 8.290 nan 0.000 0.562 87 E N -0.046 120.187 120.200 0.055 0.000 2.077 87 E HA -0.096 4.255 4.350 0.001 0.000 0.193 87 E C 2.552 179.151 176.600 -0.002 0.000 0.989 87 E CA 0.704 57.118 56.400 0.023 0.000 0.800 87 E CB -0.184 29.522 29.700 0.009 0.000 0.746 87 E HN 0.548 nan 8.360 nan 0.000 0.452 88 I N 0.334 120.923 120.570 0.032 0.000 2.179 88 I HA -0.280 3.891 4.170 0.001 0.000 0.242 88 I C 2.403 178.577 176.117 0.096 0.000 1.088 88 I CA 0.828 62.162 61.300 0.057 0.000 1.357 88 I CB -0.200 37.875 38.000 0.126 0.000 1.051 88 I HN 0.071 nan 8.210 nan 0.000 0.409 89 V N 0.634 120.604 119.914 0.093 0.000 2.295 89 V HA -0.285 3.836 4.120 0.001 0.000 0.246 89 V C 2.393 178.487 176.094 -0.001 0.000 1.049 89 V CA 1.732 64.077 62.300 0.075 0.000 1.024 89 V CB -0.553 31.323 31.823 0.087 0.000 0.648 89 V HN 0.362 nan 8.190 nan 0.000 0.447 90 L N 0.221 121.452 121.223 0.014 0.000 2.083 90 L HA -0.158 4.183 4.340 0.001 0.000 0.209 90 L C 2.548 179.322 176.870 -0.159 0.000 1.083 90 L CA 2.089 56.921 54.840 -0.013 0.000 0.752 90 L CB -0.695 41.414 42.059 0.083 0.000 0.899 90 L HN 0.225 nan 8.230 nan 0.000 0.433 91 R N -2.043 118.307 120.500 -0.251 0.000 2.073 91 R HA -0.212 4.128 4.340 0.001 0.000 0.234 91 R C 2.261 178.014 176.300 -0.912 0.000 1.134 91 R CA 1.904 57.669 56.100 -0.559 0.000 0.952 91 R CB -0.469 29.464 30.300 -0.612 0.000 0.850 91 R HN 0.392 nan 8.270 nan 0.000 0.433 92 Y N -0.273 119.692 120.300 -0.558 0.000 2.293 92 Y HA -0.135 4.415 4.550 0.001 0.000 0.291 92 Y C 2.224 177.926 175.900 -0.329 0.000 1.137 92 Y CA 1.010 58.838 58.100 -0.453 0.000 1.202 92 Y CB -0.124 38.200 38.460 -0.227 0.000 0.990 92 Y HN -0.106 nan 8.280 nan 0.000 0.537 93 V N -0.234 119.554 119.914 -0.210 0.000 2.343 93 V HA -0.321 3.800 4.120 0.001 0.000 0.247 93 V C 2.472 178.458 176.094 -0.180 0.000 1.051 93 V CA 2.422 64.550 62.300 -0.286 0.000 1.036 93 V CB -1.292 30.182 31.823 -0.581 0.000 0.654 93 V HN 0.628 nan 8.190 nan 0.000 0.451 94 T N -2.480 111.976 114.554 -0.163 0.000 2.867 94 T HA -0.215 4.136 4.350 0.001 0.000 0.268 94 T C 1.865 176.607 174.700 0.069 0.000 1.057 94 T CA 1.420 63.496 62.100 -0.040 0.000 1.136 94 T CB -0.492 68.350 68.868 -0.044 0.000 0.874 94 T HN 0.382 nan 8.240 nan 0.000 0.466 95 Y N 2.350 122.592 120.300 -0.098 0.000 2.145 95 Y HA 0.209 4.760 4.550 0.001 0.000 0.286 95 Y C 3.179 179.016 175.900 -0.106 0.000 1.145 95 Y CA 0.028 58.076 58.100 -0.087 0.000 1.148 95 Y CB -1.576 36.835 38.460 -0.082 0.000 0.981 95 Y HN 0.362 nan 8.280 nan 0.000 0.507 96 A N -0.217 122.569 122.820 -0.056 0.000 1.940 96 A HA -0.181 4.140 4.320 0.001 0.000 0.219 96 A C 2.324 179.777 177.584 -0.219 0.000 1.176 96 A CA 1.703 53.523 52.037 -0.362 0.000 0.631 96 A CB -1.085 17.320 19.000 -0.992 0.000 0.814 96 A HN 0.387 nan 8.150 nan 0.000 0.446 97 L N -1.130 120.090 121.223 -0.006 0.000 2.109 97 L HA -0.030 4.310 4.340 0.001 0.000 0.207 97 L C 2.200 179.168 176.870 0.163 0.000 1.086 97 L CA 1.607 56.588 54.840 0.235 0.000 0.760 97 L CB -0.497 41.704 42.059 0.237 0.000 0.910 97 L HN 0.349 nan 8.230 nan 0.000 0.437 98 L N -0.321 120.973 121.223 0.119 0.000 2.056 98 L HA -0.033 4.308 4.340 0.001 0.000 0.207 98 L C 2.379 179.332 176.870 0.139 0.000 1.078 98 L CA 1.990 56.899 54.840 0.114 0.000 0.749 98 L CB -0.875 41.240 42.059 0.095 0.000 0.901 98 L HN 0.260 nan 8.230 nan 0.000 0.433 99 A N -1.054 121.832 122.820 0.111 0.000 2.119 99 A HA 0.272 4.593 4.320 0.001 0.000 0.216 99 A C 1.755 179.429 177.584 0.149 0.000 1.152 99 A CA 0.742 52.844 52.037 0.107 0.000 0.708 99 A CB -0.967 18.057 19.000 0.039 0.000 0.805 99 A HN 0.790 nan 8.150 nan 0.000 0.460 100 G N -0.837 108.090 108.800 0.211 0.000 2.198 100 G HA2 -0.225 3.736 3.960 0.001 0.000 0.260 100 G HA3 -0.225 3.736 3.960 0.001 0.000 0.260 100 G C -0.195 174.802 174.900 0.163 0.000 1.025 100 G CA 0.803 46.072 45.100 0.283 0.000 0.769 100 G HN 0.861 nan 8.290 nan 0.000 0.507 101 D N -2.359 118.094 120.400 0.087 0.000 2.803 101 D HA 0.648 5.288 4.640 0.001 0.000 0.218 101 D C 0.806 177.046 176.300 -0.100 0.000 1.245 101 D CA 0.348 54.371 54.000 0.038 0.000 0.821 101 D CB 0.518 41.312 40.800 -0.010 0.000 1.626 101 D HN 0.490 nan 8.370 nan 0.000 0.487 102 A N 1.715 124.503 122.820 -0.053 0.000 2.167 102 A HA 0.015 4.335 4.320 0.001 0.000 0.214 102 A C 1.949 179.473 177.584 -0.101 0.000 1.151 102 A CA 1.354 53.298 52.037 -0.156 0.000 0.735 102 A CB -0.633 18.397 19.000 0.050 0.000 0.802 102 A HN 0.585 nan 8.150 nan 0.000 0.467 103 S N -0.166 115.500 115.700 -0.056 0.000 2.374 103 S HA -0.198 4.273 4.470 0.001 0.000 0.227 103 S C 1.805 176.381 174.600 -0.040 0.000 1.037 103 S CA 1.429 59.605 58.200 -0.040 0.000 1.024 103 S CB -1.186 61.999 63.200 -0.026 0.000 0.861 103 S HN 0.542 nan 8.310 nan 0.000 0.456 104 V N 1.471 121.373 119.914 -0.020 0.000 2.332 104 V HA -0.111 4.010 4.120 0.001 0.000 0.248 104 V C 2.347 178.453 176.094 0.021 0.000 1.055 104 V CA 2.089 64.417 62.300 0.046 0.000 1.038 104 V CB -0.562 31.340 31.823 0.130 0.000 0.651 104 V HN 0.565 nan 8.190 nan 0.000 0.450 105 L N 0.209 121.412 121.223 -0.034 0.000 2.027 105 L HA -0.065 4.275 4.340 0.001 0.000 0.206 105 L C 2.500 179.267 176.870 -0.171 0.000 1.074 105 L CA 2.086 56.861 54.840 -0.109 0.000 0.745 105 L CB -0.994 40.982 42.059 -0.137 0.000 0.898 105 L HN 0.322 nan 8.230 nan 0.000 0.433 106 E N 0.148 120.279 120.200 -0.115 0.000 2.031 106 E HA -0.202 4.148 4.350 0.001 0.000 0.193 106 E C 1.916 178.444 176.600 -0.121 0.000 0.994 106 E CA 1.616 57.956 56.400 -0.100 0.000 0.800 106 E CB -0.417 29.248 29.700 -0.058 0.000 0.752 106 E HN 0.596 nan 8.360 nan 0.000 0.447 107 D N 0.153 120.490 120.400 -0.106 0.000 2.123 107 D HA -0.072 4.569 4.640 0.001 0.000 0.200 107 D C 1.872 178.088 176.300 -0.140 0.000 0.976 107 D CA 0.887 54.830 54.000 -0.096 0.000 0.831 107 D CB -0.114 40.651 40.800 -0.059 0.000 0.974 107 D HN 0.109 nan 8.370 nan 0.000 0.469 108 R N -0.969 119.401 120.500 -0.217 0.000 2.290 108 R HA 0.203 4.543 4.340 0.001 0.000 0.197 108 R C 1.509 177.462 176.300 -0.579 0.000 0.913 108 R CA 0.031 55.947 56.100 -0.307 0.000 1.040 108 R CB 0.560 30.751 30.300 -0.182 0.000 0.992 108 R HN 0.192 nan 8.270 nan 0.000 0.500 109 C N -0.863 118.074 119.300 -0.604 0.000 2.646 109 C HA 0.283 4.744 4.460 0.001 0.000 0.428 109 C C 1.977 176.781 174.990 -0.309 0.000 1.492 109 C CA -0.208 58.463 59.018 -0.579 0.000 2.538 109 C CB -0.322 26.957 27.740 -0.768 0.000 2.609 109 C HN 0.316 nan 8.230 nan 0.000 0.594 110 L N 1.716 122.792 121.223 -0.246 0.000 2.240 110 L HA 0.089 4.430 4.340 0.001 0.000 0.211 110 L C 0.556 177.341 176.870 -0.142 0.000 1.106 110 L CA 0.636 55.376 54.840 -0.168 0.000 0.793 110 L CB -0.768 41.220 42.059 -0.117 0.000 0.927 110 L HN 0.438 nan 8.230 nan 0.000 0.446 111 N N 0.752 119.371 118.700 -0.135 0.000 2.438 111 N HA 0.194 4.935 4.740 0.001 0.000 0.267 111 N C 0.911 176.358 175.510 -0.105 0.000 1.222 111 N CA 1.160 54.149 53.050 -0.102 0.000 0.930 111 N CB 0.736 39.170 38.487 -0.089 0.000 1.083 111 N HN 0.314 nan 8.380 nan 0.000 0.476 112 G N 2.691 111.437 108.800 -0.090 0.000 2.217 112 G HA2 -0.311 3.649 3.960 0.001 0.000 0.246 112 G HA3 -0.311 3.649 3.960 0.001 0.000 0.246 112 G C 0.749 175.578 174.900 -0.119 0.000 0.990 112 G CA 0.356 45.405 45.100 -0.086 0.000 0.627 112 G HN 0.562 nan 8.290 nan 0.000 0.522 113 L N 1.313 122.432 121.223 -0.174 0.000 2.046 113 L HA 0.237 4.577 4.340 0.001 0.000 0.208 113 L C 2.625 179.319 176.870 -0.293 0.000 1.077 113 L CA 3.160 57.817 54.840 -0.305 0.000 0.747 113 L CB -0.546 41.293 42.059 -0.367 0.000 0.896 113 L HN 0.419 nan 8.230 nan 0.000 0.432 114 K N -0.620 119.694 120.400 -0.145 0.000 2.032 114 K HA -0.245 4.075 4.320 0.001 0.000 0.209 114 K C 1.872 178.478 176.600 0.010 0.000 1.048 114 K CA 1.952 58.218 56.287 -0.035 0.000 0.927 114 K CB -0.002 32.493 32.500 -0.010 0.000 0.712 114 K HN 0.314 nan 8.250 nan 0.000 0.441 115 E N -0.200 119.990 120.200 -0.016 0.000 2.106 115 E HA -0.104 4.246 4.350 0.001 0.000 0.192 115 E C 1.931 178.545 176.600 0.024 0.000 0.984 115 E CA 1.622 58.026 56.400 0.006 0.000 0.806 115 E CB -0.332 29.362 29.700 -0.009 0.000 0.750 115 E HN 0.296 nan 8.360 nan 0.000 0.458 116 T N 0.322 114.873 114.554 -0.004 0.000 2.708 116 T HA -0.152 4.199 4.350 0.001 0.000 0.266 116 T C 1.309 176.114 174.700 0.174 0.000 1.037 116 T CA 1.172 63.294 62.100 0.037 0.000 1.146 116 T CB -0.369 68.477 68.868 -0.037 0.000 0.865 116 T HN 0.139 nan 8.240 nan 0.000 0.435 117 Y N 0.972 121.275 120.300 0.005 0.000 2.200 117 Y HA 0.094 4.645 4.550 0.001 0.000 0.290 117 Y C 2.438 178.343 175.900 0.009 0.000 1.137 117 Y CA 0.153 58.258 58.100 0.009 0.000 1.163 117 Y CB -0.885 37.581 38.460 0.010 0.000 0.988 117 Y HN 0.233 nan 8.280 nan 0.000 0.518 118 M N -0.873 118.828 119.600 0.169 0.000 2.117 118 M HA -0.200 4.281 4.480 0.001 0.000 0.262 118 M C 2.456 178.796 176.300 0.067 0.000 1.065 118 M CA 1.841 57.195 55.300 0.090 0.000 1.114 118 M CB -0.433 32.205 32.600 0.064 0.000 1.361 118 M HN 0.199 nan 8.290 nan 0.000 0.408 119 A N 0.086 122.946 122.820 0.068 0.000 1.933 119 A HA -0.103 4.217 4.320 0.001 0.000 0.218 119 A C 2.007 179.622 177.584 0.051 0.000 1.175 119 A CA 1.364 53.431 52.037 0.050 0.000 0.628 119 A CB -0.810 18.216 19.000 0.043 0.000 0.814 119 A HN 0.482 nan 8.150 nan 0.000 0.444 120 L N -1.575 119.690 121.223 0.070 0.000 2.418 120 L HA 0.172 4.513 4.340 0.001 0.000 0.218 120 L C 1.695 178.580 176.870 0.025 0.000 1.125 120 L CA 0.595 55.467 54.840 0.053 0.000 0.835 120 L CB -0.175 41.929 42.059 0.074 0.000 0.953 120 L HN 0.581 nan 8.230 nan 0.000 0.454 121 G N 0.259 109.072 108.800 0.022 0.000 2.137 121 G HA2 -0.238 3.723 3.960 0.001 0.000 0.237 121 G HA3 -0.238 3.723 3.960 0.001 0.000 0.237 121 G C 0.173 175.049 174.900 -0.040 0.000 1.002 121 G CA -0.006 45.093 45.100 -0.001 0.000 0.702 121 G HN 0.084 nan 8.290 nan 0.000 0.515 122 V N 2.706 122.570 119.914 -0.084 0.000 2.479 122 V HA 0.318 4.439 4.120 0.001 0.000 0.281 122 V C -1.011 174.976 176.094 -0.179 0.000 1.031 122 V CA -0.772 61.385 62.300 -0.238 0.000 1.038 122 V CB 1.014 32.449 31.823 -0.647 0.000 0.981 122 V HN 0.311 nan 8.190 nan 0.000 0.478 123 P HA 0.231 nan 4.420 nan 0.000 0.275 123 P C 0.879 178.145 177.300 -0.056 0.000 1.276 123 P CA 0.027 63.086 63.100 -0.069 0.000 0.782 123 P CB 0.883 32.552 31.700 -0.052 0.000 0.851 124 I N 5.367 125.936 120.570 -0.001 0.000 2.252 124 I HA -0.133 4.037 4.170 0.001 0.000 0.245 124 I C -0.606 175.538 176.117 0.045 0.000 1.102 124 I CA 1.234 62.568 61.300 0.055 0.000 1.385 124 I CB -1.494 36.562 38.000 0.093 0.000 1.064 124 I HN 0.284 nan 8.210 nan 0.000 0.414 125 P HA -0.131 nan 4.420 nan 0.000 0.216 125 P C 1.690 179.001 177.300 0.018 0.000 1.150 125 P CA 1.471 64.585 63.100 0.023 0.000 0.837 125 P CB 0.025 31.733 31.700 0.013 0.000 0.786 126 S N -0.345 115.357 115.700 0.003 0.000 2.368 126 S HA -0.113 4.358 4.470 0.001 0.000 0.224 126 S C 2.098 176.704 174.600 0.009 0.000 1.029 126 S CA 1.298 59.497 58.200 -0.002 0.000 0.988 126 S CB -1.134 62.053 63.200 -0.021 0.000 0.838 126 S HN 0.150 nan 8.310 nan 0.000 0.462 127 A N 1.611 124.437 122.820 0.010 0.000 1.908 127 A HA -0.068 4.252 4.320 0.001 0.000 0.218 127 A C 2.069 179.709 177.584 0.093 0.000 1.181 127 A CA 1.254 53.327 52.037 0.060 0.000 0.627 127 A CB -0.774 18.296 19.000 0.116 0.000 0.818 127 A HN 0.485 nan 8.150 nan 0.000 0.445 128 I N -1.148 119.471 120.570 0.082 0.000 2.286 128 I HA -0.251 3.919 4.170 0.001 0.000 0.248 128 I C 2.679 178.831 176.117 0.058 0.000 1.115 128 I CA 1.643 62.989 61.300 0.077 0.000 1.392 128 I CB -0.246 37.792 38.000 0.063 0.000 1.065 128 I HN 0.273 nan 8.210 nan 0.000 0.418 129 R N 1.661 122.184 120.500 0.039 0.000 2.081 129 R HA -0.106 4.235 4.340 0.001 0.000 0.235 129 R C 2.212 178.527 176.300 0.025 0.000 1.131 129 R CA 1.879 57.993 56.100 0.024 0.000 0.960 129 R CB -0.827 29.481 30.300 0.013 0.000 0.856 129 R HN 0.337 nan 8.270 nan 0.000 0.436 130 A N -0.253 122.590 122.820 0.038 0.000 1.908 130 A HA -0.119 4.201 4.320 0.001 0.000 0.218 130 A C 2.355 179.976 177.584 0.062 0.000 1.181 130 A CA 1.863 53.928 52.037 0.045 0.000 0.627 130 A CB -0.813 18.220 19.000 0.056 0.000 0.818 130 A HN 0.185 nan 8.150 nan 0.000 0.445 131 V N 0.008 119.980 119.914 0.097 0.000 2.343 131 V HA -0.239 3.881 4.120 0.001 0.000 0.247 131 V C 2.783 178.909 176.094 0.054 0.000 1.051 131 V CA 2.370 64.760 62.300 0.150 0.000 1.036 131 V CB -0.830 31.108 31.823 0.191 0.000 0.654 131 V HN 0.578 nan 8.190 nan 0.000 0.451 132 S N -0.147 115.563 115.700 0.017 0.000 2.382 132 S HA -0.088 4.382 4.470 0.001 0.000 0.228 132 S C 1.855 176.391 174.600 -0.105 0.000 1.027 132 S CA 1.553 59.726 58.200 -0.044 0.000 0.991 132 S CB -0.310 62.880 63.200 -0.016 0.000 0.823 132 S HN 0.527 nan 8.310 nan 0.000 0.469 133 I N 1.326 121.853 120.570 -0.071 0.000 2.252 133 I HA -0.177 3.993 4.170 0.001 0.000 0.245 133 I C 2.411 178.446 176.117 -0.137 0.000 1.102 133 I CA 1.117 62.368 61.300 -0.082 0.000 1.385 133 I CB -0.360 37.619 38.000 -0.036 0.000 1.064 133 I HN 0.274 nan 8.210 nan 0.000 0.414 134 M N 0.388 119.903 119.600 -0.141 0.000 2.159 134 M HA -0.244 4.236 4.480 0.001 0.000 0.263 134 M C 2.399 178.296 176.300 -0.672 0.000 1.063 134 M CA 1.723 56.900 55.300 -0.204 0.000 1.110 134 M CB -0.504 32.112 32.600 0.026 0.000 1.374 134 M HN 0.154 nan 8.290 nan 0.000 0.411 135 K N 0.820 120.624 120.400 -0.994 0.000 2.009 135 K HA -0.181 4.139 4.320 0.001 0.000 0.210 135 K C 1.990 178.281 176.600 -0.515 0.000 1.049 135 K CA 1.792 57.362 56.287 -1.195 0.000 0.929 135 K CB -0.188 31.934 32.500 -0.630 0.000 0.714 135 K HN 0.250 nan 8.250 nan 0.000 0.440 136 A N 0.502 123.139 122.820 -0.306 0.000 1.883 136 A HA -0.213 4.107 4.320 0.001 0.000 0.217 136 A C 2.282 179.755 177.584 -0.184 0.000 1.186 136 A CA 2.308 54.231 52.037 -0.190 0.000 0.624 136 A CB -1.161 17.754 19.000 -0.141 0.000 0.822 136 A HN 0.468 nan 8.150 nan 0.000 0.444 137 S N -0.774 114.821 115.700 -0.175 0.000 2.351 137 S HA -0.104 4.367 4.470 0.001 0.000 0.220 137 S C 2.255 176.845 174.600 -0.017 0.000 1.035 137 S CA 1.791 59.918 58.200 -0.122 0.000 1.031 137 S CB -0.535 62.661 63.200 -0.006 0.000 0.928 137 S HN 0.857 nan 8.310 nan 0.000 0.433 138 A N 0.569 123.403 122.820 0.024 0.000 1.902 138 A HA -0.032 4.288 4.320 0.001 0.000 0.217 138 A C 2.330 180.000 177.584 0.143 0.000 1.181 138 A CA 1.785 53.939 52.037 0.195 0.000 0.623 138 A CB -1.022 18.138 19.000 0.266 0.000 0.818 138 A HN 0.431 nan 8.150 nan 0.000 0.443 139 V N -0.098 119.825 119.914 0.016 0.000 2.343 139 V HA -0.261 3.860 4.120 0.001 0.000 0.247 139 V C 3.059 179.143 176.094 -0.017 0.000 1.051 139 V CA 1.926 64.234 62.300 0.014 0.000 1.036 139 V CB -1.226 30.580 31.823 -0.029 0.000 0.654 139 V HN 0.628 nan 8.190 nan 0.000 0.451 140 A N -0.343 122.414 122.820 -0.105 0.000 1.883 140 A HA -0.208 4.113 4.320 0.001 0.000 0.217 140 A C 2.018 179.506 177.584 -0.160 0.000 1.186 140 A CA 1.976 53.901 52.037 -0.188 0.000 0.624 140 A CB -0.731 18.067 19.000 -0.336 0.000 0.822 140 A HN 0.465 nan 8.150 nan 0.000 0.444 141 F N -0.047 119.903 119.950 0.001 0.000 2.171 141 F HA -0.085 4.442 4.527 0.000 0.000 0.300 141 F C 2.155 177.966 175.800 0.018 0.000 1.090 141 F CA 1.008 59.015 58.000 0.011 0.000 1.293 141 F CB -0.537 38.475 39.000 0.019 0.000 1.013 141 F HN 0.119 nan 8.300 nan 0.000 0.486 142 I N 0.022 120.711 120.570 0.198 0.000 2.163 142 I HA -0.328 3.843 4.170 0.001 0.000 0.243 142 I C 1.718 177.881 176.117 0.076 0.000 1.085 142 I CA 1.347 62.721 61.300 0.123 0.000 1.347 142 I CB -0.461 37.602 38.000 0.105 0.000 1.044 142 I HN 0.112 nan 8.210 nan 0.000 0.408 143 N N 0.895 119.623 118.700 0.047 0.000 2.467 143 N HA -0.103 4.638 4.740 0.001 0.000 0.184 143 N C 0.357 175.878 175.510 0.018 0.000 1.106 143 N CA 0.398 53.459 53.050 0.020 0.000 0.892 143 N CB -0.403 38.081 38.487 -0.004 0.000 0.969 143 N HN 0.259 nan 8.380 nan 0.000 0.454 144 N N -0.024 118.700 118.700 0.039 0.000 2.754 144 N HA -0.162 4.578 4.740 0.001 0.000 0.248 144 N C -0.006 175.501 175.510 -0.005 0.000 1.093 144 N CA 1.165 54.239 53.050 0.041 0.000 0.699 144 N CB -1.445 37.069 38.487 0.045 0.000 1.016 144 N HN 0.394 nan 8.380 nan 0.000 0.552 145 T N -3.605 110.917 114.554 -0.053 0.000 3.085 145 T HA 0.594 4.945 4.350 0.001 0.000 0.264 145 T C 0.658 175.273 174.700 -0.141 0.000 1.019 145 T CA 0.171 62.224 62.100 -0.079 0.000 0.910 145 T CB 0.256 69.079 68.868 -0.075 0.000 1.059 145 T HN 0.536 nan 8.240 nan 0.000 0.542 146 A N 1.974 124.658 122.820 -0.226 0.000 2.520 146 A HA 0.499 4.819 4.320 0.001 0.000 0.245 146 A C 1.779 179.268 177.584 -0.158 0.000 1.072 146 A CA 0.110 51.933 52.037 -0.357 0.000 0.761 146 A CB 0.186 18.724 19.000 -0.770 0.000 1.004 146 A HN 0.589 nan 8.150 nan 0.000 0.499 147 S N 2.352 117.971 115.700 -0.136 0.000 2.382 147 S HA -0.158 4.312 4.470 0.001 0.000 0.228 147 S C 1.186 175.772 174.600 -0.024 0.000 1.027 147 S CA 1.598 59.759 58.200 -0.065 0.000 0.991 147 S CB -0.240 62.924 63.200 -0.060 0.000 0.823 147 S HN 0.764 nan 8.310 nan 0.000 0.469 148 K N -0.014 120.384 120.400 -0.003 0.000 2.355 148 K HA 0.318 4.639 4.320 0.001 0.000 0.198 148 K C 0.506 177.153 176.600 0.078 0.000 1.039 148 K CA -0.173 56.136 56.287 0.037 0.000 1.075 148 K CB 0.533 33.060 32.500 0.044 0.000 0.870 148 K HN 0.066 nan 8.250 nan 0.000 0.540 149 R N 1.576 122.151 120.500 0.124 0.000 2.508 149 R HA 0.199 4.540 4.340 0.001 0.000 0.283 149 R C -1.434 174.987 176.300 0.203 0.000 1.120 149 R CA -0.341 55.867 56.100 0.180 0.000 0.958 149 R CB 1.116 31.569 30.300 0.256 0.000 1.215 149 R HN -0.160 nan 8.270 nan 0.000 0.427 150 K N 4.049 124.525 120.400 0.126 0.000 2.139 150 K HA 0.575 4.895 4.320 0.001 0.000 0.243 150 K C 0.078 176.738 176.600 0.101 0.000 0.983 150 K CA -0.775 55.577 56.287 0.108 0.000 0.890 150 K CB 1.590 34.126 32.500 0.060 0.000 1.090 150 K HN 0.535 nan 8.250 nan 0.000 0.445 151 I N 1.307 121.933 120.570 0.093 0.000 2.499 151 I HA 0.184 4.355 4.170 0.001 0.000 0.288 151 I C -0.250 175.895 176.117 0.047 0.000 1.048 151 I CA -0.597 60.743 61.300 0.066 0.000 1.062 151 I CB 2.150 40.197 38.000 0.079 0.000 1.238 151 I HN 0.335 nan 8.210 nan 0.000 0.426 152 E N 5.163 125.382 120.200 0.032 0.000 2.152 152 E HA 0.385 4.735 4.350 0.001 0.000 0.285 152 E C -0.567 176.046 176.600 0.021 0.000 1.043 152 E CA -0.326 56.088 56.400 0.024 0.000 0.839 152 E CB 1.271 30.982 29.700 0.018 0.000 1.069 152 E HN 0.637 nan 8.360 nan 0.000 0.399 153 T N 0.162 114.729 114.554 0.021 0.000 2.901 153 T HA 0.536 4.886 4.350 0.001 0.000 0.293 153 T C -2.545 172.163 174.700 0.014 0.000 1.084 153 T CA -2.189 59.922 62.100 0.018 0.000 1.008 153 T CB 1.078 69.958 68.868 0.021 0.000 1.170 153 T HN 0.063 nan 8.240 nan 0.000 0.509 154 P HA 0.242 nan 4.420 nan 0.000 0.268 154 P C -0.279 177.027 177.300 0.009 0.000 1.205 154 P CA -0.417 62.689 63.100 0.009 0.000 0.771 154 P CB 0.306 32.010 31.700 0.007 0.000 0.858 155 Q N 1.324 121.129 119.800 0.008 0.000 2.361 155 Q HA 0.460 4.801 4.340 0.001 0.000 0.276 155 Q C 0.782 176.786 176.000 0.006 0.000 1.022 155 Q CA 0.987 56.794 55.803 0.007 0.000 0.898 155 Q CB 0.573 29.315 28.738 0.006 0.000 1.246 155 Q HN 0.820 nan 8.270 nan 0.000 0.410 156 G N 1.475 110.278 108.800 0.005 0.000 2.333 156 G HA2 0.165 4.125 3.960 0.001 0.000 0.288 156 G HA3 0.165 4.125 3.960 0.001 0.000 0.288 156 G C -1.910 172.992 174.900 0.003 0.000 1.286 156 G CA -0.586 44.516 45.100 0.003 0.000 0.865 156 G HN 0.568 nan 8.290 nan 0.000 0.506 157 D N -1.539 118.862 120.400 0.001 0.000 2.502 157 D HA 0.601 5.241 4.640 0.001 0.000 0.249 157 D C 0.255 176.555 176.300 -0.000 0.000 1.092 157 D CA -0.458 53.543 54.000 0.001 0.000 0.839 157 D CB 1.498 42.298 40.800 -0.001 0.000 1.264 157 D HN 0.460 nan 8.370 nan 0.000 0.511 158 C N 3.970 123.271 119.300 0.002 0.000 2.863 158 C HA 0.539 5.000 4.460 0.001 0.000 0.284 158 C C 1.940 176.932 174.990 0.002 0.000 1.426 158 C CA 0.151 59.171 59.018 0.003 0.000 1.782 158 C CB -1.114 26.633 27.740 0.012 0.000 2.554 158 C HN 0.811 nan 8.230 nan 0.000 0.566 159 A N 1.465 124.284 122.820 -0.002 0.000 1.892 159 A HA -0.081 4.240 4.320 0.001 0.000 0.218 159 A C 2.374 179.953 177.584 -0.008 0.000 1.188 159 A CA 2.350 54.385 52.037 -0.004 0.000 0.631 159 A CB -0.732 18.264 19.000 -0.006 0.000 0.822 159 A HN 0.636 nan 8.150 nan 0.000 0.447 160 A N -0.611 122.203 122.820 -0.010 0.000 1.902 160 A HA -0.034 4.287 4.320 0.001 0.000 0.217 160 A C 2.196 179.769 177.584 -0.019 0.000 1.181 160 A CA 1.549 53.577 52.037 -0.015 0.000 0.623 160 A CB -0.588 18.404 19.000 -0.013 0.000 0.818 160 A HN 0.478 nan 8.150 nan 0.000 0.443 161 L N -0.858 120.358 121.223 -0.011 0.000 2.056 161 L HA -0.169 4.172 4.340 0.001 0.000 0.207 161 L C 3.089 179.965 176.870 0.010 0.000 1.078 161 L CA 1.000 55.840 54.840 -0.001 0.000 0.749 161 L CB -0.459 41.603 42.059 0.006 0.000 0.901 161 L HN 0.434 nan 8.230 nan 0.000 0.433 162 A N -0.636 122.193 122.820 0.014 0.000 1.902 162 A HA -0.194 4.127 4.320 0.001 0.000 0.217 162 A C 2.491 180.080 177.584 0.009 0.000 1.181 162 A CA 2.086 54.138 52.037 0.026 0.000 0.623 162 A CB -0.632 18.379 19.000 0.017 0.000 0.818 162 A HN 0.391 nan 8.150 nan 0.000 0.443 163 S N -0.573 115.118 115.700 -0.016 0.000 2.368 163 S HA -0.190 4.281 4.470 0.001 0.000 0.225 163 S C 1.947 176.494 174.600 -0.089 0.000 1.030 163 S CA 1.412 59.590 58.200 -0.036 0.000 0.999 163 S CB -0.302 62.876 63.200 -0.036 0.000 0.844 163 S HN 0.761 nan 8.310 nan 0.000 0.459 164 E N 1.467 121.592 120.200 -0.125 0.000 2.051 164 E HA -0.152 4.198 4.350 0.001 0.000 0.192 164 E C 2.200 178.523 176.600 -0.461 0.000 0.991 164 E CA 1.009 57.233 56.400 -0.293 0.000 0.799 164 E CB -0.304 29.279 29.700 -0.196 0.000 0.748 164 E HN 0.456 nan 8.360 nan 0.000 0.449 165 A N 0.940 123.676 122.820 -0.140 0.000 1.883 165 A HA -0.149 4.171 4.320 0.001 0.000 0.217 165 A C 2.470 180.156 177.584 0.170 0.000 1.186 165 A CA 1.965 54.041 52.037 0.065 0.000 0.624 165 A CB -1.429 17.697 19.000 0.211 0.000 0.822 165 A HN 0.483 nan 8.150 nan 0.000 0.444 166 G N -0.097 108.783 108.800 0.134 0.000 2.442 166 G HA2 -0.240 3.720 3.960 0.001 0.000 0.219 166 G HA3 -0.240 3.720 3.960 0.001 0.000 0.219 166 G C 1.976 176.950 174.900 0.123 0.000 1.141 166 G CA 1.931 47.140 45.100 0.182 0.000 0.763 166 G HN 0.933 nan 8.290 nan 0.000 0.554 167 S N -0.093 115.570 115.700 -0.063 0.000 2.399 167 S HA -0.146 4.325 4.470 0.001 0.000 0.231 167 S C 2.161 176.754 174.600 -0.013 0.000 1.022 167 S CA 1.427 59.570 58.200 -0.096 0.000 0.983 167 S CB -0.563 62.504 63.200 -0.223 0.000 0.803 167 S HN 0.377 nan 8.310 nan 0.000 0.480 168 Y N 0.904 121.230 120.300 0.043 0.000 2.220 168 Y HA 0.188 4.738 4.550 0.001 0.000 0.291 168 Y C 2.081 177.937 175.900 -0.074 0.000 1.129 168 Y CA -0.200 57.868 58.100 -0.052 0.000 1.161 168 Y CB -1.244 37.130 38.460 -0.144 0.000 0.997 168 Y HN 0.259 nan 8.280 nan 0.000 0.522 169 F N 0.557 120.607 119.950 0.165 0.000 2.134 169 F HA -0.184 4.343 4.527 0.001 0.000 0.299 169 F C 2.038 177.883 175.800 0.074 0.000 1.097 169 F CA 1.495 59.557 58.000 0.103 0.000 1.264 169 F CB -0.498 38.547 39.000 0.074 0.000 1.001 169 F HN 0.011 nan 8.300 nan 0.000 0.479 170 D N -0.119 120.425 120.400 0.239 0.000 2.144 170 D HA -0.178 4.462 4.640 0.001 0.000 0.199 170 D C 2.292 178.656 176.300 0.108 0.000 0.984 170 D CA 1.274 55.357 54.000 0.138 0.000 0.834 170 D CB -0.411 40.443 40.800 0.090 0.000 0.955 170 D HN 0.275 nan 8.370 nan 0.000 0.465 171 M N 0.403 120.070 119.600 0.111 0.000 2.159 171 M HA -0.117 4.364 4.480 0.001 0.000 0.263 171 M C 2.256 178.593 176.300 0.061 0.000 1.063 171 M CA 1.253 56.603 55.300 0.083 0.000 1.110 171 M CB -0.094 32.567 32.600 0.102 0.000 1.374 171 M HN -0.020 nan 8.290 nan 0.000 0.411 172 A N 0.421 123.285 122.820 0.073 0.000 1.877 172 A HA -0.054 4.266 4.320 0.001 0.000 0.216 172 A C 2.377 180.001 177.584 0.067 0.000 1.186 172 A CA 1.899 53.968 52.037 0.054 0.000 0.620 172 A CB -0.979 18.064 19.000 0.072 0.000 0.822 172 A HN 0.479 nan 8.150 nan 0.000 0.443 173 A N -0.464 122.413 122.820 0.095 0.000 1.902 173 A HA -0.086 4.234 4.320 0.001 0.000 0.217 173 A C 2.439 180.059 177.584 0.059 0.000 1.181 173 A CA 2.135 54.222 52.037 0.084 0.000 0.623 173 A CB -0.942 18.111 19.000 0.088 0.000 0.818 173 A HN 0.462 nan 8.150 nan 0.000 0.443 174 S N 0.003 115.735 115.700 0.052 0.000 2.383 174 S HA -0.072 4.398 4.470 0.001 0.000 0.229 174 S C 2.239 176.855 174.600 0.026 0.000 1.030 174 S CA 1.159 59.381 58.200 0.037 0.000 1.002 174 S CB -0.483 62.738 63.200 0.035 0.000 0.829 174 S HN 0.818 nan 8.310 nan 0.000 0.467 175 A N 0.994 123.825 122.820 0.019 0.000 2.019 175 A HA 0.018 4.339 4.320 0.001 0.000 0.219 175 A C 1.988 179.573 177.584 0.001 0.000 1.164 175 A CA 1.070 53.107 52.037 -0.001 0.000 0.644 175 A CB -0.513 18.474 19.000 -0.022 0.000 0.805 175 A HN 0.488 nan 8.150 nan 0.000 0.449 176 L N -1.328 119.909 121.223 0.024 0.000 2.416 176 L HA 0.070 4.410 4.340 0.001 0.000 0.216 176 L C 1.506 178.404 176.870 0.048 0.000 1.098 176 L CA -0.093 54.774 54.840 0.045 0.000 0.840 176 L CB -0.203 41.910 42.059 0.090 0.000 0.981 176 L HN 0.272 nan 8.230 nan 0.000 0.462 177 R N 0.000 120.523 120.500 0.039 0.000 2.786 177 R HA 0.000 4.340 4.340 0.001 0.000 0.208 177 R CA 0.000 56.120 56.100 0.033 0.000 0.921 177 R CB 0.000 30.317 30.300 0.029 0.000 0.687 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