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 1xg0_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLDAFSRVVT NADSKAAYVG GADLQALKKF ISEGNKRLDS VNSIVSNASC DATA SEQUENCE IVSDAVSGMI CENPSLISPS GXCYTNRRMA ACLRDGEIIL RYVSYALLSG DATA SEQUENCE DASVLEDRCL NGLKETYSSL GVPANSNARA VSIMKACAVA FVNNTASQKK DATA SEQUENCE LSTPQGDCSG LASEVGGYFD KVTAAIS 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 0.000 176.409 176.300 0.182 0.000 1.140 1 M CA 0.000 55.438 55.300 0.230 0.000 0.988 1 M CB 0.000 32.683 32.600 0.139 0.000 1.302 2 L N 4.932 126.260 121.223 0.175 0.000 2.302 2 L HA 0.285 4.623 4.340 -0.003 0.000 0.285 2 L C 0.189 177.022 176.870 -0.062 0.000 1.090 2 L CA -0.731 54.123 54.840 0.024 0.000 0.866 2 L CB 0.417 42.572 42.059 0.160 0.000 1.244 2 L HN 0.758 nan 8.230 nan 0.000 0.435 3 D N 2.587 122.888 120.400 -0.165 0.000 2.182 3 D HA -0.167 4.471 4.640 -0.003 0.000 0.201 3 D C 2.027 178.235 176.300 -0.153 0.000 0.986 3 D CA 1.378 55.302 54.000 -0.127 0.000 0.847 3 D CB 0.337 41.051 40.800 -0.143 0.000 0.942 3 D HN 0.665 nan 8.370 nan 0.000 0.467 4 A N -0.051 122.583 122.820 -0.311 0.000 2.019 4 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 4 A C 1.660 179.129 177.584 -0.191 0.000 1.164 4 A CA 0.807 52.626 52.037 -0.363 0.000 0.644 4 A CB -0.745 17.860 19.000 -0.658 0.000 0.805 4 A HN 0.280 nan 8.150 nan 0.000 0.449 5 F N -0.056 119.901 119.950 0.012 0.000 2.639 5 F HA 0.034 4.560 4.527 -0.003 0.000 0.302 5 F C 2.268 178.059 175.800 -0.015 0.000 1.097 5 F CA 0.081 58.092 58.000 0.018 0.000 1.294 5 F CB 0.285 39.363 39.000 0.129 0.000 1.027 5 F HN 0.319 nan 8.300 nan 0.000 0.550 6 S N 0.853 116.621 115.700 0.114 0.000 2.370 6 S HA -0.232 4.236 4.470 -0.003 0.000 0.226 6 S C 1.944 176.559 174.600 0.025 0.000 1.033 6 S CA 0.958 59.191 58.200 0.055 0.000 1.011 6 S CB -0.360 62.852 63.200 0.020 0.000 0.852 6 S HN 0.423 nan 8.310 nan 0.000 0.457 7 R N 0.462 120.975 120.500 0.022 0.000 2.115 7 R HA 0.124 4.463 4.340 -0.003 0.000 0.226 7 R C 2.314 178.601 176.300 -0.022 0.000 1.100 7 R CA 1.014 57.112 56.100 -0.003 0.000 0.980 7 R CB -0.612 29.684 30.300 -0.007 0.000 0.875 7 R HN 0.335 nan 8.270 nan 0.000 0.445 8 V N 1.077 120.983 119.914 -0.014 0.000 2.295 8 V HA -0.233 3.885 4.120 -0.003 0.000 0.246 8 V C 2.405 178.420 176.094 -0.130 0.000 1.049 8 V CA 2.085 64.337 62.300 -0.079 0.000 1.024 8 V CB -0.411 31.349 31.823 -0.104 0.000 0.648 8 V HN 0.298 nan 8.190 nan 0.000 0.447 9 V N -0.753 119.079 119.914 -0.136 0.000 2.809 9 V HA -0.090 4.028 4.120 -0.003 0.000 0.256 9 V C 2.103 178.149 176.094 -0.080 0.000 1.080 9 V CA 1.960 64.147 62.300 -0.189 0.000 1.102 9 V CB -1.192 30.477 31.823 -0.256 0.000 0.705 9 V HN 0.687 nan 8.190 nan 0.000 0.475 10 T N -2.998 111.526 114.554 -0.050 0.000 3.144 10 T HA 0.161 4.509 4.350 -0.003 0.000 0.249 10 T C 0.824 175.507 174.700 -0.028 0.000 1.089 10 T CA 0.300 62.382 62.100 -0.029 0.000 0.989 10 T CB -0.703 68.153 68.868 -0.020 0.000 0.992 10 T HN 0.506 nan 8.240 nan 0.000 0.540 11 N N 0.750 119.427 118.700 -0.039 0.000 2.708 11 N HA -0.211 4.528 4.740 -0.003 0.000 0.249 11 N C 1.032 176.524 175.510 -0.029 0.000 1.097 11 N CA 0.808 53.836 53.050 -0.036 0.000 0.710 11 N CB -1.456 37.017 38.487 -0.022 0.000 1.032 11 N HN 0.724 nan 8.380 nan 0.000 0.551 12 A N -0.587 122.216 122.820 -0.028 0.000 1.969 12 A HA -0.009 4.310 4.320 -0.003 0.000 0.218 12 A C 0.811 178.381 177.584 -0.023 0.000 1.169 12 A CA 2.004 54.028 52.037 -0.022 0.000 0.635 12 A CB 0.074 19.063 19.000 -0.019 0.000 0.810 12 A HN 0.643 nan 8.150 nan 0.000 0.445 13 D N -4.574 115.809 120.400 -0.029 0.000 2.643 13 D HA 0.401 5.039 4.640 -0.003 0.000 0.283 13 D C -0.360 175.916 176.300 -0.039 0.000 1.242 13 D CA -0.019 53.963 54.000 -0.029 0.000 0.863 13 D CB 0.483 41.267 40.800 -0.026 0.000 1.382 13 D HN -0.219 nan 8.370 nan 0.000 0.444 14 S N -1.312 114.365 115.700 -0.038 0.000 2.572 14 S HA 0.164 4.632 4.470 -0.003 0.000 0.228 14 S C 0.145 174.713 174.600 -0.053 0.000 0.963 14 S CA -0.516 57.656 58.200 -0.046 0.000 0.939 14 S CB -0.309 62.870 63.200 -0.035 0.000 0.804 14 S HN 0.222 nan 8.310 nan 0.000 0.480 15 K N 2.381 122.748 120.400 -0.056 0.000 2.350 15 K HA 0.451 4.769 4.320 -0.003 0.000 0.279 15 K C 0.231 176.759 176.600 -0.121 0.000 1.027 15 K CA -0.234 56.010 56.287 -0.071 0.000 0.969 15 K CB 0.649 33.113 32.500 -0.059 0.000 0.954 15 K HN 0.238 nan 8.250 nan 0.000 0.474 16 A N 2.044 124.760 122.820 -0.173 0.000 2.462 16 A HA 0.438 4.757 4.320 -0.003 0.000 0.243 16 A C -0.209 177.069 177.584 -0.509 0.000 1.076 16 A CA -0.220 51.625 52.037 -0.319 0.000 0.773 16 A CB 0.346 19.141 19.000 -0.343 0.000 1.010 16 A HN 0.754 nan 8.150 nan 0.000 0.493 17 A N 1.614 124.190 122.820 -0.407 0.000 2.350 17 A HA 0.729 5.047 4.320 -0.003 0.000 0.324 17 A C -1.077 176.418 177.584 -0.148 0.000 1.118 17 A CA -0.423 51.471 52.037 -0.238 0.000 0.783 17 A CB 0.699 19.809 19.000 0.183 0.000 1.236 17 A HN 0.786 nan 8.150 nan 0.000 0.457 18 Y N 0.805 121.214 120.300 0.182 0.000 2.391 18 Y HA 0.536 5.084 4.550 -0.003 0.000 0.341 18 Y C -0.299 175.651 175.900 0.083 0.000 0.965 18 Y CA -1.015 57.169 58.100 0.140 0.000 1.067 18 Y CB 2.535 41.036 38.460 0.069 0.000 1.199 18 Y HN 0.339 nan 8.280 nan 0.000 0.450 19 V N 3.303 123.372 119.914 0.258 0.000 2.357 19 V HA 0.725 4.843 4.120 -0.003 0.000 0.281 19 V C 0.046 176.199 176.094 0.098 0.000 1.015 19 V CA -0.421 61.938 62.300 0.098 0.000 0.827 19 V CB 0.982 32.810 31.823 0.010 0.000 1.018 19 V HN 0.972 nan 8.190 nan 0.000 0.432 20 G N 1.891 110.728 108.800 0.061 0.000 3.015 20 G HA2 0.787 4.745 3.960 -0.003 0.000 0.281 20 G HA3 0.787 4.745 3.960 -0.003 0.000 0.281 20 G C 0.337 175.247 174.900 0.016 0.000 1.386 20 G CA 0.122 45.244 45.100 0.037 0.000 0.959 20 G HN 1.267 nan 8.290 nan 0.000 0.522 21 G N -0.235 108.570 108.800 0.009 0.000 2.614 21 G HA2 0.087 4.046 3.960 -0.003 0.000 0.303 21 G HA3 0.087 4.046 3.960 -0.003 0.000 0.303 21 G C 1.631 176.531 174.900 0.001 0.000 1.270 21 G CA 1.926 47.027 45.100 0.002 0.000 0.988 21 G HN 1.933 nan 8.290 nan 0.000 0.551 22 A N -1.130 121.687 122.820 -0.004 0.000 1.972 22 A HA 0.027 4.345 4.320 -0.003 0.000 0.219 22 A C 2.034 179.609 177.584 -0.014 0.000 1.169 22 A CA 2.579 54.611 52.037 -0.007 0.000 0.635 22 A CB -0.562 18.432 19.000 -0.010 0.000 0.810 22 A HN 0.662 nan 8.150 nan 0.000 0.446 23 D N -0.513 119.875 120.400 -0.021 0.000 2.144 23 D HA -0.122 4.516 4.640 -0.003 0.000 0.199 23 D C 1.793 178.075 176.300 -0.031 0.000 0.984 23 D CA 1.214 55.189 54.000 -0.041 0.000 0.834 23 D CB -0.346 40.422 40.800 -0.053 0.000 0.955 23 D HN 0.393 nan 8.370 nan 0.000 0.465 24 L N 0.714 121.934 121.223 -0.005 0.000 2.056 24 L HA -0.110 4.228 4.340 -0.003 0.000 0.207 24 L C 2.180 179.061 176.870 0.018 0.000 1.078 24 L CA 1.665 56.513 54.840 0.014 0.000 0.749 24 L CB -0.721 41.355 42.059 0.027 0.000 0.901 24 L HN -0.028 nan 8.230 nan 0.000 0.433 25 Q N -0.537 119.271 119.800 0.013 0.000 2.077 25 Q HA -0.259 4.079 4.340 -0.003 0.000 0.206 25 Q C 2.088 178.102 176.000 0.023 0.000 0.989 25 Q CA 2.265 58.078 55.803 0.017 0.000 0.853 25 Q CB -0.235 28.509 28.738 0.010 0.000 0.907 25 Q HN 0.669 nan 8.270 nan 0.000 0.418 26 A N 0.494 123.321 122.820 0.012 0.000 1.930 26 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 26 A C 1.972 179.585 177.584 0.048 0.000 1.175 26 A CA 1.171 53.219 52.037 0.018 0.000 0.627 26 A CB -0.700 18.290 19.000 -0.017 0.000 0.815 26 A HN 0.496 nan 8.150 nan 0.000 0.443 27 L N 0.040 121.280 121.223 0.027 0.000 2.042 27 L HA -0.162 4.176 4.340 -0.003 0.000 0.210 27 L C 2.093 179.039 176.870 0.126 0.000 1.076 27 L CA 2.271 57.152 54.840 0.069 0.000 0.749 27 L CB -0.457 41.619 42.059 0.029 0.000 0.893 27 L HN 0.328 nan 8.230 nan 0.000 0.432 28 K N -0.875 119.574 120.400 0.081 0.000 2.283 28 K HA -0.086 4.232 4.320 -0.003 0.000 0.202 28 K C 1.640 178.282 176.600 0.070 0.000 1.048 28 K CA 0.733 57.062 56.287 0.070 0.000 0.948 28 K CB 0.044 32.573 32.500 0.048 0.000 0.742 28 K HN 0.232 nan 8.250 nan 0.000 0.458 29 K N -0.283 120.168 120.400 0.084 0.000 2.356 29 K HA 0.003 4.321 4.320 -0.003 0.000 0.195 29 K C 1.568 178.240 176.600 0.120 0.000 1.037 29 K CA 0.409 56.743 56.287 0.078 0.000 1.014 29 K CB -0.036 32.504 32.500 0.067 0.000 0.815 29 K HN 0.089 nan 8.250 nan 0.000 0.507 30 F N 2.594 122.542 119.950 -0.003 0.000 2.149 30 F HA 0.048 4.573 4.527 -0.003 0.000 0.294 30 F C 1.091 176.892 175.800 0.001 0.000 1.095 30 F CA 0.316 58.314 58.000 -0.004 0.000 1.276 30 F CB 0.096 39.089 39.000 -0.011 0.000 1.023 30 F HN -0.137 nan 8.300 nan 0.000 0.480 31 I N -0.043 120.542 120.570 0.024 0.000 2.834 31 I HA 0.364 4.532 4.170 -0.003 0.000 0.305 31 I C 0.296 176.388 176.117 -0.041 0.000 1.008 31 I CA -0.597 60.664 61.300 -0.064 0.000 1.273 31 I CB 1.151 39.176 38.000 0.042 0.000 1.432 31 I HN 0.140 nan 8.210 nan 0.000 0.557 32 S N 1.404 117.076 115.700 -0.046 0.000 2.693 32 S HA 0.302 4.770 4.470 -0.003 0.000 0.276 32 S C 0.052 174.652 174.600 0.000 0.000 1.192 32 S CA -0.479 57.707 58.200 -0.024 0.000 0.994 32 S CB 1.073 64.254 63.200 -0.032 0.000 1.012 32 S HN 0.853 nan 8.310 nan 0.000 0.550 33 E N -0.419 119.784 120.200 0.004 0.000 2.328 33 E HA -0.219 4.129 4.350 -0.003 0.000 0.233 33 E C 1.063 177.675 176.600 0.020 0.000 1.219 33 E CA 0.296 56.703 56.400 0.012 0.000 0.717 33 E CB -2.073 27.635 29.700 0.013 0.000 1.210 33 E HN 0.872 nan 8.360 nan 0.000 0.381 34 G N 1.446 110.260 108.800 0.023 0.000 2.480 34 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.216 34 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.216 34 G C 1.272 176.191 174.900 0.031 0.000 1.200 34 G CA 1.086 46.205 45.100 0.031 0.000 0.782 34 G HN 0.252 nan 8.290 nan 0.000 0.554 35 N N 0.823 119.539 118.700 0.027 0.000 2.084 35 N HA -0.075 4.663 4.740 -0.003 0.000 0.190 35 N C 2.217 177.743 175.510 0.027 0.000 1.030 35 N CA 1.203 54.268 53.050 0.026 0.000 0.849 35 N CB -0.308 38.193 38.487 0.022 0.000 1.012 35 N HN 0.387 nan 8.380 nan 0.000 0.423 36 K N 0.792 121.208 120.400 0.026 0.000 2.097 36 K HA -0.087 4.231 4.320 -0.003 0.000 0.206 36 K C 2.158 178.777 176.600 0.033 0.000 1.049 36 K CA 0.759 57.063 56.287 0.028 0.000 0.933 36 K CB -0.058 32.458 32.500 0.026 0.000 0.717 36 K HN 0.136 nan 8.250 nan 0.000 0.442 37 R N 1.288 121.808 120.500 0.032 0.000 2.073 37 R HA -0.105 4.233 4.340 -0.003 0.000 0.234 37 R C 2.149 178.469 176.300 0.033 0.000 1.134 37 R CA 1.224 57.346 56.100 0.036 0.000 0.952 37 R CB -0.198 30.122 30.300 0.033 0.000 0.850 37 R HN 0.134 nan 8.270 nan 0.000 0.433 38 L N 0.490 121.731 121.223 0.031 0.000 2.093 38 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 38 L C 1.965 178.849 176.870 0.024 0.000 1.085 38 L CA 1.081 55.938 54.840 0.028 0.000 0.755 38 L CB -0.533 41.545 42.059 0.033 0.000 0.904 38 L HN 0.239 nan 8.230 nan 0.000 0.435 39 D N -0.190 120.225 120.400 0.026 0.000 2.144 39 D HA -0.139 4.499 4.640 -0.003 0.000 0.199 39 D C 2.372 178.690 176.300 0.030 0.000 0.984 39 D CA 1.287 55.302 54.000 0.025 0.000 0.834 39 D CB 0.066 40.883 40.800 0.028 0.000 0.955 39 D HN 0.171 nan 8.370 nan 0.000 0.465 40 S N 0.113 115.837 115.700 0.041 0.000 2.348 40 S HA -0.119 4.349 4.470 -0.003 0.000 0.221 40 S C 2.381 177.011 174.600 0.051 0.000 1.033 40 S CA 0.729 58.965 58.200 0.059 0.000 1.010 40 S CB -0.320 62.921 63.200 0.068 0.000 0.891 40 S HN 0.079 nan 8.310 nan 0.000 0.442 41 V N 2.863 122.799 119.914 0.036 0.000 2.287 41 V HA -0.217 3.901 4.120 -0.003 0.000 0.248 41 V C 2.391 178.483 176.094 -0.004 0.000 1.053 41 V CA 1.998 64.309 62.300 0.018 0.000 1.027 41 V CB -0.914 30.909 31.823 -0.001 0.000 0.646 41 V HN 0.432 nan 8.190 nan 0.000 0.447 42 N N 0.755 119.450 118.700 -0.008 0.000 2.104 42 N HA -0.175 4.563 4.740 -0.003 0.000 0.190 42 N C 2.049 177.520 175.510 -0.065 0.000 1.024 42 N CA 2.050 55.083 53.050 -0.028 0.000 0.853 42 N CB -0.332 38.146 38.487 -0.015 0.000 1.008 42 N HN 0.623 nan 8.380 nan 0.000 0.424 43 S N -0.754 114.910 115.700 -0.059 0.000 2.447 43 S HA -0.002 4.466 4.470 -0.003 0.000 0.233 43 S C 2.098 176.526 174.600 -0.286 0.000 1.006 43 S CA 0.573 58.687 58.200 -0.143 0.000 0.957 43 S CB -0.384 62.802 63.200 -0.023 0.000 0.773 43 S HN 0.355 nan 8.310 nan 0.000 0.507 44 I N 1.869 122.368 120.570 -0.117 0.000 2.270 44 I HA -0.061 4.107 4.170 -0.003 0.000 0.239 44 I C 2.691 178.750 176.117 -0.096 0.000 1.080 44 I CA 1.042 62.299 61.300 -0.072 0.000 1.383 44 I CB -0.455 37.597 38.000 0.087 0.000 1.097 44 I HN 0.337 nan 8.210 nan 0.000 0.420 45 V N -2.250 117.628 119.914 -0.060 0.000 2.515 45 V HA -0.140 3.978 4.120 -0.003 0.000 0.250 45 V C 2.166 178.213 176.094 -0.078 0.000 1.058 45 V CA 1.863 64.133 62.300 -0.051 0.000 1.064 45 V CB -0.767 31.032 31.823 -0.039 0.000 0.675 45 V HN 0.290 nan 8.190 nan 0.000 0.461 46 S N 1.204 116.836 115.700 -0.113 0.000 2.507 46 S HA 0.023 4.491 4.470 -0.003 0.000 0.235 46 S C 1.362 175.876 174.600 -0.144 0.000 0.988 46 S CA 1.119 59.252 58.200 -0.113 0.000 0.944 46 S CB -0.501 62.632 63.200 -0.112 0.000 0.762 46 S HN 0.752 nan 8.310 nan 0.000 0.526 47 N N 0.610 119.183 118.700 -0.212 0.000 2.275 47 N HA 0.336 5.074 4.740 -0.003 0.000 0.236 47 N C 1.133 176.600 175.510 -0.071 0.000 1.154 47 N CA 0.268 53.195 53.050 -0.205 0.000 0.866 47 N CB 0.588 38.758 38.487 -0.528 0.000 1.093 47 N HN 0.307 nan 8.380 nan 0.000 0.515 48 A N 0.575 123.369 122.820 -0.043 0.000 1.877 48 A HA -0.111 4.207 4.320 -0.003 0.000 0.216 48 A C 2.355 179.956 177.584 0.028 0.000 1.186 48 A CA 1.578 53.621 52.037 0.009 0.000 0.620 48 A CB -0.396 18.606 19.000 0.004 0.000 0.822 48 A HN 0.209 nan 8.150 nan 0.000 0.443 49 S N -1.316 114.393 115.700 0.014 0.000 2.370 49 S HA -0.224 4.244 4.470 -0.003 0.000 0.226 49 S C 2.015 176.638 174.600 0.038 0.000 1.033 49 S CA 1.372 59.586 58.200 0.023 0.000 1.011 49 S CB -0.828 62.380 63.200 0.013 0.000 0.852 49 S HN 0.746 nan 8.310 nan 0.000 0.457 50 C N 1.265 120.592 119.300 0.045 0.000 2.457 50 C HA 0.108 4.566 4.460 -0.003 0.000 0.278 50 C C 2.426 177.470 174.990 0.090 0.000 1.309 50 C CA 0.124 59.182 59.018 0.067 0.000 1.735 50 C CB -1.437 26.353 27.740 0.085 0.000 1.992 50 C HN 0.569 nan 8.230 nan 0.000 0.493 51 I N 0.297 120.936 120.570 0.115 0.000 2.163 51 I HA -0.183 3.985 4.170 -0.003 0.000 0.243 51 I C 2.439 178.610 176.117 0.090 0.000 1.085 51 I CA 1.629 63.009 61.300 0.134 0.000 1.347 51 I CB -0.461 37.640 38.000 0.169 0.000 1.044 51 I HN 0.172 nan 8.210 nan 0.000 0.408 52 V N -0.155 119.807 119.914 0.080 0.000 2.307 52 V HA -0.249 3.869 4.120 -0.003 0.000 0.245 52 V C 2.513 178.637 176.094 0.050 0.000 1.045 52 V CA 2.074 64.415 62.300 0.069 0.000 1.024 52 V CB -0.515 31.348 31.823 0.065 0.000 0.651 52 V HN 0.351 nan 8.190 nan 0.000 0.449 53 S N -0.273 115.454 115.700 0.044 0.000 2.368 53 S HA -0.247 4.221 4.470 -0.003 0.000 0.225 53 S C 1.836 176.454 174.600 0.030 0.000 1.030 53 S CA 1.843 60.063 58.200 0.033 0.000 0.999 53 S CB -0.407 62.811 63.200 0.030 0.000 0.844 53 S HN 0.710 nan 8.310 nan 0.000 0.459 54 D N 1.114 121.536 120.400 0.036 0.000 2.144 54 D HA 0.026 4.664 4.640 -0.003 0.000 0.200 54 D C 1.953 178.263 176.300 0.017 0.000 0.978 54 D CA 1.117 55.132 54.000 0.026 0.000 0.833 54 D CB -0.257 40.561 40.800 0.030 0.000 0.961 54 D HN 0.311 nan 8.370 nan 0.000 0.470 55 A N -0.235 122.598 122.820 0.023 0.000 1.877 55 A HA -0.104 4.214 4.320 -0.003 0.000 0.216 55 A C 2.485 180.077 177.584 0.013 0.000 1.186 55 A CA 1.520 53.566 52.037 0.014 0.000 0.620 55 A CB -0.788 18.226 19.000 0.024 0.000 0.822 55 A HN 0.195 nan 8.150 nan 0.000 0.443 56 V N -0.159 119.766 119.914 0.020 0.000 2.358 56 V HA -0.188 3.931 4.120 -0.003 0.000 0.246 56 V C 2.777 178.877 176.094 0.011 0.000 1.047 56 V CA 2.234 64.543 62.300 0.015 0.000 1.035 56 V CB -0.737 31.097 31.823 0.019 0.000 0.658 56 V HN 0.553 nan 8.190 nan 0.000 0.452 57 S N 0.629 116.336 115.700 0.012 0.000 2.383 57 S HA -0.144 4.324 4.470 -0.003 0.000 0.229 57 S C 2.024 176.627 174.600 0.005 0.000 1.030 57 S CA 1.447 59.653 58.200 0.010 0.000 1.002 57 S CB -0.621 62.585 63.200 0.011 0.000 0.829 57 S HN 0.701 nan 8.310 nan 0.000 0.467 58 G N 1.322 110.124 108.800 0.002 0.000 2.394 58 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.215 58 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.215 58 G C 1.338 176.236 174.900 -0.004 0.000 1.165 58 G CA 0.733 45.831 45.100 -0.003 0.000 0.784 58 G HN 0.436 nan 8.290 nan 0.000 0.535 59 M N 0.104 119.702 119.600 -0.004 0.000 2.082 59 M HA -0.094 4.385 4.480 -0.003 0.000 0.258 59 M C 2.418 178.716 176.300 -0.003 0.000 1.069 59 M CA 1.655 56.952 55.300 -0.005 0.000 1.102 59 M CB -0.252 32.345 32.600 -0.005 0.000 1.336 59 M HN 0.263 nan 8.290 nan 0.000 0.404 60 I N 0.232 120.803 120.570 0.002 0.000 2.286 60 I HA -0.299 3.869 4.170 -0.003 0.000 0.245 60 I C 2.872 178.992 176.117 0.004 0.000 1.104 60 I CA 1.186 62.489 61.300 0.005 0.000 1.397 60 I CB -0.625 37.382 38.000 0.012 0.000 1.072 60 I HN 0.626 nan 8.210 nan 0.000 0.417 61 C N 0.095 119.397 119.300 0.003 0.000 2.432 61 C HA -0.058 4.400 4.460 -0.003 0.000 0.280 61 C C 2.305 177.294 174.990 -0.002 0.000 1.353 61 C CA 0.311 59.330 59.018 0.001 0.000 1.766 61 C CB -1.237 26.503 27.740 0.000 0.000 1.924 61 C HN 0.461 nan 8.230 nan 0.000 0.509 62 E N 0.970 121.168 120.200 -0.004 0.000 2.208 62 E HA -0.066 4.282 4.350 -0.003 0.000 0.193 62 E C 0.326 176.923 176.600 -0.005 0.000 0.988 62 E CA 0.750 57.147 56.400 -0.006 0.000 0.828 62 E CB -0.097 29.598 29.700 -0.008 0.000 0.763 62 E HN 0.672 nan 8.360 nan 0.000 0.478 63 N N -0.175 118.523 118.700 -0.004 0.000 2.727 63 N HA 0.128 4.866 4.740 -0.003 0.000 0.252 63 N C -2.458 173.051 175.510 -0.001 0.000 1.283 63 N CA -1.953 51.095 53.050 -0.004 0.000 0.782 63 N CB 1.114 39.598 38.487 -0.006 0.000 1.199 63 N HN -0.243 nan 8.380 nan 0.000 0.520 64 P HA -0.106 nan 4.420 nan 0.000 0.222 64 P C 1.257 178.560 177.300 0.006 0.000 1.147 64 P CA 1.029 64.133 63.100 0.006 0.000 0.790 64 P CB 0.216 31.918 31.700 0.004 0.000 0.780 65 S N -0.857 114.842 115.700 -0.003 0.000 2.465 65 S HA -0.143 4.325 4.470 -0.003 0.000 0.241 65 S C 1.803 176.402 174.600 -0.002 0.000 1.000 65 S CA 0.894 59.088 58.200 -0.010 0.000 0.964 65 S CB -1.637 61.554 63.200 -0.016 0.000 0.763 65 S HN 0.110 nan 8.310 nan 0.000 0.512 66 L N 0.868 122.096 121.223 0.008 0.000 2.187 66 L HA 0.036 4.374 4.340 -0.003 0.000 0.213 66 L C 2.063 178.965 176.870 0.053 0.000 1.100 66 L CA 1.372 56.224 54.840 0.020 0.000 0.765 66 L CB -0.526 41.541 42.059 0.013 0.000 0.904 66 L HN 0.584 nan 8.230 nan 0.000 0.437 67 I N -4.321 116.288 120.570 0.065 0.000 3.974 67 I HA 0.230 4.398 4.170 -0.003 0.000 0.334 67 I C 1.109 177.310 176.117 0.141 0.000 1.437 67 I CA -0.531 60.849 61.300 0.134 0.000 1.113 67 I CB 0.038 38.103 38.000 0.108 0.000 1.063 67 I HN 0.029 nan 8.210 nan 0.000 0.400 68 S N 1.370 117.082 115.700 0.020 0.000 2.596 68 S HA 0.337 4.805 4.470 -0.003 0.000 0.260 68 S C -1.524 172.858 174.600 -0.364 0.000 1.336 68 S CA -0.659 57.485 58.200 -0.094 0.000 0.993 68 S CB 0.281 63.426 63.200 -0.092 0.000 0.923 68 S HN 0.011 nan 8.310 nan 0.000 0.567 69 P HA -0.011 nan 4.420 nan 0.000 0.225 69 P C 1.062 177.955 177.300 -0.678 0.000 1.148 69 P CA 1.114 63.425 63.100 -1.315 0.000 0.779 69 P CB -0.118 31.140 31.700 -0.736 0.000 0.780 70 S N -2.740 112.767 115.700 -0.321 0.000 2.540 70 S HA 0.290 4.758 4.470 -0.003 0.000 0.218 70 S C 1.153 175.712 174.600 -0.069 0.000 0.977 70 S CA -0.215 57.896 58.200 -0.148 0.000 0.918 70 S CB -0.456 62.682 63.200 -0.103 0.000 0.806 70 S HN 0.082 nan 8.310 nan 0.000 0.496 74 Y N 3.706 124.004 120.300 -0.003 0.000 2.425 74 Y HA 0.458 5.007 4.550 -0.001 0.000 0.331 74 Y C 0.897 176.798 175.900 0.002 0.000 1.157 74 Y CA 2.264 60.364 58.100 -0.000 0.000 1.372 74 Y CB 0.495 38.955 38.460 -0.001 0.000 1.253 74 Y HN 0.709 nan 8.280 nan 0.000 0.536 75 T N 2.092 116.274 114.554 -0.620 0.000 0.541 75 T HA -0.210 4.138 4.350 -0.003 0.000 0.774 75 T C 0.263 174.844 174.700 -0.199 0.000 0.992 75 T CA -0.094 61.740 62.100 -0.443 0.000 4.077 75 T CB -0.796 67.908 68.868 -0.273 0.000 2.303 75 T HN 0.797 nan 8.240 nan 0.000 0.398 76 N N 1.272 119.878 118.700 -0.156 0.000 2.149 76 N HA -0.117 4.621 4.740 -0.003 0.000 0.188 76 N C 2.003 177.480 175.510 -0.055 0.000 1.019 76 N CA 1.846 54.845 53.050 -0.085 0.000 0.857 76 N CB -0.532 37.914 38.487 -0.068 0.000 0.997 76 N HN 0.730 nan 8.380 nan 0.000 0.426 77 R N 1.256 121.723 120.500 -0.054 0.000 2.080 77 R HA -0.017 4.321 4.340 -0.003 0.000 0.236 77 R C 2.100 178.393 176.300 -0.012 0.000 1.137 77 R CA 1.312 57.396 56.100 -0.026 0.000 0.943 77 R CB 0.022 30.310 30.300 -0.020 0.000 0.846 77 R HN 0.185 nan 8.270 nan 0.000 0.431 78 R N -0.236 120.255 120.500 -0.014 0.000 2.075 78 R HA -0.120 4.218 4.340 -0.003 0.000 0.232 78 R C 2.371 178.675 176.300 0.006 0.000 1.126 78 R CA 1.614 57.719 56.100 0.008 0.000 0.963 78 R CB -0.401 29.915 30.300 0.026 0.000 0.858 78 R HN 0.249 nan 8.270 nan 0.000 0.435 79 M N 1.119 120.714 119.600 -0.007 0.000 2.080 79 M HA -0.140 4.339 4.480 -0.003 0.000 0.260 79 M C 2.159 178.462 176.300 0.004 0.000 1.068 79 M CA 1.991 57.290 55.300 -0.002 0.000 1.109 79 M CB -0.367 32.224 32.600 -0.014 0.000 1.342 79 M HN 0.139 nan 8.290 nan 0.000 0.405 80 A N -0.303 122.517 122.820 -0.000 0.000 1.902 80 A HA 0.036 4.354 4.320 -0.003 0.000 0.217 80 A C 2.385 179.981 177.584 0.019 0.000 1.181 80 A CA 2.124 54.165 52.037 0.007 0.000 0.623 80 A CB -1.475 17.526 19.000 0.001 0.000 0.818 80 A HN 0.689 nan 8.150 nan 0.000 0.443 81 A N -1.155 121.678 122.820 0.022 0.000 1.933 81 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 81 A C 2.406 180.019 177.584 0.048 0.000 1.175 81 A CA 1.703 53.764 52.037 0.039 0.000 0.628 81 A CB -1.367 17.660 19.000 0.044 0.000 0.814 81 A HN 0.819 nan 8.150 nan 0.000 0.444 82 C N -0.529 118.791 119.300 0.032 0.000 2.453 82 C HA 0.004 4.462 4.460 -0.003 0.000 0.277 82 C C 2.612 177.624 174.990 0.037 0.000 1.262 82 C CA 1.117 60.151 59.018 0.026 0.000 1.718 82 C CB -1.577 26.167 27.740 0.006 0.000 2.031 82 C HN 0.581 nan 8.230 nan 0.000 0.480 83 L N 0.826 122.068 121.223 0.032 0.000 2.042 83 L HA -0.153 4.185 4.340 -0.003 0.000 0.210 83 L C 3.017 179.915 176.870 0.047 0.000 1.076 83 L CA 2.069 56.931 54.840 0.036 0.000 0.749 83 L CB -0.853 41.222 42.059 0.026 0.000 0.893 83 L HN 0.430 nan 8.230 nan 0.000 0.432 84 R N 0.349 120.876 120.500 0.045 0.000 2.083 84 R HA -0.200 4.138 4.340 -0.003 0.000 0.237 84 R C 1.817 178.161 176.300 0.074 0.000 1.137 84 R CA 2.214 58.344 56.100 0.051 0.000 0.951 84 R CB -0.261 30.066 30.300 0.045 0.000 0.851 84 R HN 0.300 nan 8.270 nan 0.000 0.434 85 D N -0.466 119.989 120.400 0.092 0.000 2.144 85 D HA -0.092 4.546 4.640 -0.003 0.000 0.199 85 D C 1.744 178.121 176.300 0.130 0.000 0.984 85 D CA 1.511 55.590 54.000 0.132 0.000 0.834 85 D CB -0.596 40.314 40.800 0.184 0.000 0.955 85 D HN 0.520 nan 8.370 nan 0.000 0.465 86 G N 0.538 109.400 108.800 0.104 0.000 2.440 86 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.218 86 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.218 86 G C 1.461 176.432 174.900 0.117 0.000 1.154 86 G CA 0.965 46.132 45.100 0.111 0.000 0.767 86 G HN 0.367 nan 8.290 nan 0.000 0.552 87 E N 0.058 120.312 120.200 0.091 0.000 2.072 87 E HA -0.083 4.265 4.350 -0.003 0.000 0.191 87 E C 2.512 179.158 176.600 0.078 0.000 0.985 87 E CA 0.635 57.080 56.400 0.075 0.000 0.801 87 E CB -0.203 29.525 29.700 0.048 0.000 0.750 87 E HN 0.512 nan 8.360 nan 0.000 0.452 88 I N 0.939 121.567 120.570 0.096 0.000 2.163 88 I HA -0.321 3.847 4.170 -0.003 0.000 0.243 88 I C 2.441 178.684 176.117 0.209 0.000 1.085 88 I CA 1.173 62.554 61.300 0.136 0.000 1.347 88 I CB -0.261 37.837 38.000 0.163 0.000 1.044 88 I HN 0.226 nan 8.210 nan 0.000 0.408 89 I N -0.014 120.666 120.570 0.184 0.000 2.163 89 I HA -0.314 3.854 4.170 -0.003 0.000 0.243 89 I C 2.519 178.714 176.117 0.129 0.000 1.085 89 I CA 1.244 62.648 61.300 0.172 0.000 1.347 89 I CB -0.335 37.764 38.000 0.165 0.000 1.044 89 I HN 0.238 nan 8.210 nan 0.000 0.408 90 L N 0.941 122.245 121.223 0.135 0.000 2.042 90 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 90 L C 2.618 179.514 176.870 0.043 0.000 1.076 90 L CA 1.834 56.747 54.840 0.122 0.000 0.749 90 L CB -0.566 41.593 42.059 0.166 0.000 0.893 90 L HN 0.087 nan 8.230 nan 0.000 0.432 91 R N -2.123 118.390 120.500 0.022 0.000 2.092 91 R HA -0.160 4.178 4.340 -0.003 0.000 0.231 91 R C 2.253 178.489 176.300 -0.106 0.000 1.119 91 R CA 1.647 57.707 56.100 -0.066 0.000 0.970 91 R CB -0.565 29.653 30.300 -0.138 0.000 0.864 91 R HN 0.361 nan 8.270 nan 0.000 0.440 92 Y N 0.423 120.703 120.300 -0.033 0.000 2.242 92 Y HA -0.194 4.355 4.550 -0.003 0.000 0.291 92 Y C 2.409 178.259 175.900 -0.083 0.000 1.137 92 Y CA 1.020 59.094 58.100 -0.044 0.000 1.181 92 Y CB -0.376 38.047 38.460 -0.062 0.000 0.989 92 Y HN -0.198 nan 8.280 nan 0.000 0.527 93 V N -0.250 119.654 119.914 -0.017 0.000 2.332 93 V HA -0.326 3.792 4.120 -0.003 0.000 0.248 93 V C 2.425 178.449 176.094 -0.117 0.000 1.055 93 V CA 2.145 64.331 62.300 -0.190 0.000 1.038 93 V CB -1.111 30.397 31.823 -0.525 0.000 0.651 93 V HN 0.592 nan 8.190 nan 0.000 0.450 94 S N -0.801 114.868 115.700 -0.052 0.000 2.399 94 S HA -0.275 4.193 4.470 -0.003 0.000 0.231 94 S C 2.002 176.569 174.600 -0.054 0.000 1.022 94 S CA 1.708 59.892 58.200 -0.026 0.000 0.983 94 S CB -0.740 62.453 63.200 -0.013 0.000 0.803 94 S HN 0.648 nan 8.310 nan 0.000 0.480 95 Y N 2.293 122.513 120.300 -0.134 0.000 2.263 95 Y HA 0.190 4.738 4.550 -0.003 0.000 0.292 95 Y C 2.625 178.445 175.900 -0.134 0.000 1.130 95 Y CA 0.683 58.706 58.100 -0.128 0.000 1.179 95 Y CB -0.775 37.592 38.460 -0.154 0.000 0.998 95 Y HN 0.355 nan 8.280 nan 0.000 0.532 96 A N -0.106 122.612 122.820 -0.170 0.000 1.908 96 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 96 A C 2.119 179.446 177.584 -0.429 0.000 1.181 96 A CA 1.846 53.581 52.037 -0.504 0.000 0.627 96 A CB -1.114 17.254 19.000 -1.054 0.000 0.818 96 A HN 0.518 nan 8.150 nan 0.000 0.445 97 L N -0.921 120.197 121.223 -0.176 0.000 2.109 97 L HA -0.046 4.293 4.340 -0.003 0.000 0.207 97 L C 2.221 179.074 176.870 -0.028 0.000 1.086 97 L CA 1.707 56.592 54.840 0.075 0.000 0.760 97 L CB -0.535 41.606 42.059 0.137 0.000 0.910 97 L HN 0.379 nan 8.230 nan 0.000 0.437 98 L N -0.702 120.432 121.223 -0.149 0.000 2.042 98 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 98 L C 2.555 179.326 176.870 -0.165 0.000 1.076 98 L CA 2.336 57.075 54.840 -0.169 0.000 0.749 98 L CB -0.889 40.994 42.059 -0.293 0.000 0.893 98 L HN 0.541 nan 8.230 nan 0.000 0.432 99 S N -1.378 114.147 115.700 -0.290 0.000 2.501 99 S HA 0.242 4.710 4.470 -0.003 0.000 0.220 99 S C 1.568 176.139 174.600 -0.049 0.000 0.997 99 S CA 0.260 58.363 58.200 -0.162 0.000 0.919 99 S CB -0.421 62.630 63.200 -0.248 0.000 0.778 99 S HN 0.889 nan 8.310 nan 0.000 0.523 100 G N 1.077 109.858 108.800 -0.031 0.000 2.176 100 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.252 100 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.252 100 G C -0.406 174.540 174.900 0.076 0.000 1.024 100 G CA 0.347 45.484 45.100 0.061 0.000 0.755 100 G HN 0.703 nan 8.290 nan 0.000 0.507 101 D N -1.291 119.102 120.400 -0.011 0.000 2.990 101 D HA 0.615 5.253 4.640 -0.003 0.000 0.227 101 D C 0.748 176.976 176.300 -0.120 0.000 1.249 101 D CA 0.217 54.221 54.000 0.006 0.000 0.891 101 D CB 1.194 42.016 40.800 0.037 0.000 1.647 101 D HN 0.428 nan 8.370 nan 0.000 0.530 102 A N 2.343 125.126 122.820 -0.061 0.000 2.238 102 A HA 0.070 4.388 4.320 -0.003 0.000 0.208 102 A C 1.846 179.410 177.584 -0.035 0.000 1.177 102 A CA 0.569 52.529 52.037 -0.129 0.000 0.804 102 A CB -0.023 19.017 19.000 0.066 0.000 0.823 102 A HN 0.468 nan 8.150 nan 0.000 0.482 103 S N -0.220 115.488 115.700 0.013 0.000 2.359 103 S HA -0.168 4.301 4.470 -0.003 0.000 0.224 103 S C 1.882 176.493 174.600 0.020 0.000 1.035 103 S CA 1.710 59.925 58.200 0.026 0.000 1.018 103 S CB -0.398 62.830 63.200 0.047 0.000 0.876 103 S HN 0.396 nan 8.310 nan 0.000 0.448 104 V N 1.972 121.925 119.914 0.065 0.000 2.358 104 V HA -0.124 3.994 4.120 -0.003 0.000 0.246 104 V C 2.240 178.340 176.094 0.010 0.000 1.047 104 V CA 1.522 63.858 62.300 0.060 0.000 1.035 104 V CB -0.711 31.172 31.823 0.100 0.000 0.658 104 V HN 0.382 nan 8.190 nan 0.000 0.452 105 L N 0.581 121.823 121.223 0.031 0.000 1.989 105 L HA -0.216 4.122 4.340 -0.003 0.000 0.211 105 L C 2.355 179.132 176.870 -0.155 0.000 1.071 105 L CA 2.139 56.939 54.840 -0.067 0.000 0.749 105 L CB -0.785 41.243 42.059 -0.051 0.000 0.890 105 L HN 0.384 nan 8.230 nan 0.000 0.431 106 E N -0.602 119.547 120.200 -0.085 0.000 2.077 106 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 106 E C 1.725 178.262 176.600 -0.105 0.000 0.989 106 E CA 1.476 57.831 56.400 -0.075 0.000 0.800 106 E CB -0.135 29.548 29.700 -0.029 0.000 0.746 106 E HN 0.603 nan 8.360 nan 0.000 0.452 107 D N -0.390 119.950 120.400 -0.100 0.000 2.216 107 D HA -0.000 4.638 4.640 -0.003 0.000 0.208 107 D C 1.637 177.851 176.300 -0.143 0.000 0.960 107 D CA 0.776 54.720 54.000 -0.093 0.000 0.861 107 D CB 0.083 40.851 40.800 -0.054 0.000 0.985 107 D HN 0.044 nan 8.370 nan 0.000 0.493 108 R N -0.830 119.535 120.500 -0.225 0.000 2.365 108 R HA 0.232 4.570 4.340 -0.003 0.000 0.223 108 R C 1.433 177.399 176.300 -0.556 0.000 0.899 108 R CA 0.014 55.937 56.100 -0.295 0.000 1.059 108 R CB 0.528 30.724 30.300 -0.174 0.000 1.086 108 R HN 0.156 nan 8.270 nan 0.000 0.522 109 C N -0.407 118.498 119.300 -0.659 0.000 2.426 109 C HA 0.303 4.761 4.460 -0.003 0.000 0.436 109 C C 2.021 176.823 174.990 -0.314 0.000 1.380 109 C CA -0.118 58.517 59.018 -0.638 0.000 2.446 109 C CB -0.315 26.891 27.740 -0.889 0.000 2.794 109 C HN 0.330 nan 8.230 nan 0.000 0.559 110 L N 1.039 122.122 121.223 -0.233 0.000 2.249 110 L HA 0.144 4.482 4.340 -0.003 0.000 0.207 110 L C 0.836 177.635 176.870 -0.119 0.000 1.090 110 L CA 0.485 55.243 54.840 -0.135 0.000 0.802 110 L CB -0.708 41.303 42.059 -0.081 0.000 0.947 110 L HN 0.419 nan 8.230 nan 0.000 0.453 111 N N 0.463 119.090 118.700 -0.122 0.000 2.427 111 N HA 0.174 4.913 4.740 -0.003 0.000 0.269 111 N C 0.994 176.443 175.510 -0.103 0.000 1.235 111 N CA 0.808 53.802 53.050 -0.093 0.000 0.934 111 N CB 0.413 38.851 38.487 -0.082 0.000 1.121 111 N HN 0.316 nan 8.380 nan 0.000 0.480 112 G N 2.654 111.401 108.800 -0.089 0.000 2.195 112 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.246 112 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.246 112 G C 0.631 175.446 174.900 -0.140 0.000 0.984 112 G CA 0.278 45.321 45.100 -0.096 0.000 0.633 112 G HN 0.547 nan 8.290 nan 0.000 0.525 113 L N 1.173 122.291 121.223 -0.174 0.000 2.072 113 L HA 0.313 4.651 4.340 -0.003 0.000 0.205 113 L C 2.613 179.299 176.870 -0.306 0.000 1.079 113 L CA 3.092 57.746 54.840 -0.309 0.000 0.752 113 L CB -0.562 41.327 42.059 -0.284 0.000 0.906 113 L HN 0.368 nan 8.230 nan 0.000 0.436 114 K N -0.435 119.904 120.400 -0.103 0.000 2.063 114 K HA -0.281 4.037 4.320 -0.003 0.000 0.208 114 K C 2.135 178.741 176.600 0.009 0.000 1.048 114 K CA 1.931 58.228 56.287 0.018 0.000 0.928 114 K CB -0.205 32.320 32.500 0.042 0.000 0.713 114 K HN 0.511 nan 8.250 nan 0.000 0.442 115 E N -0.451 119.728 120.200 -0.034 0.000 2.058 115 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 115 E C 1.638 178.223 176.600 -0.024 0.000 0.997 115 E CA 1.887 58.274 56.400 -0.022 0.000 0.801 115 E CB -0.008 29.670 29.700 -0.036 0.000 0.746 115 E HN 0.303 nan 8.360 nan 0.000 0.450 116 T N -0.047 114.453 114.554 -0.090 0.000 2.708 116 T HA -0.164 4.184 4.350 -0.003 0.000 0.266 116 T C 1.423 176.138 174.700 0.024 0.000 1.037 116 T CA 1.409 63.455 62.100 -0.090 0.000 1.146 116 T CB -0.400 68.343 68.868 -0.208 0.000 0.865 116 T HN 0.259 nan 8.240 nan 0.000 0.435 117 Y N 1.760 122.062 120.300 0.003 0.000 2.224 117 Y HA -0.070 4.479 4.550 -0.002 0.000 0.289 117 Y C 2.991 178.896 175.900 0.008 0.000 1.146 117 Y CA 0.186 58.291 58.100 0.008 0.000 1.182 117 Y CB -1.117 37.349 38.460 0.010 0.000 0.983 117 Y HN 0.159 nan 8.280 nan 0.000 0.524 118 S N -0.821 114.976 115.700 0.161 0.000 2.356 118 S HA -0.228 4.240 4.470 -0.003 0.000 0.223 118 S C 2.361 177.002 174.600 0.068 0.000 1.032 118 S CA 1.409 59.664 58.200 0.091 0.000 1.005 118 S CB -0.633 62.603 63.200 0.060 0.000 0.867 118 S HN 0.508 nan 8.310 nan 0.000 0.449 119 S N 1.057 116.792 115.700 0.059 0.000 2.383 119 S HA 0.015 4.483 4.470 -0.003 0.000 0.229 119 S C 1.631 176.262 174.600 0.052 0.000 1.030 119 S CA 0.931 59.156 58.200 0.043 0.000 1.002 119 S CB -0.337 62.880 63.200 0.029 0.000 0.829 119 S HN 0.463 nan 8.310 nan 0.000 0.467 120 L N 0.362 121.632 121.223 0.078 0.000 2.509 120 L HA 0.264 4.602 4.340 -0.003 0.000 0.222 120 L C 1.693 178.601 176.870 0.063 0.000 1.123 120 L CA 0.431 55.318 54.840 0.078 0.000 0.856 120 L CB -0.514 41.614 42.059 0.116 0.000 0.985 120 L HN 0.552 nan 8.230 nan 0.000 0.456 121 G N 0.729 109.566 108.800 0.061 0.000 2.176 121 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.252 121 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.252 121 G C 0.139 175.049 174.900 0.017 0.000 1.024 121 G CA 0.028 45.150 45.100 0.037 0.000 0.755 121 G HN 0.103 nan 8.290 nan 0.000 0.507 122 V N 2.640 122.563 119.914 0.016 0.000 2.439 122 V HA 0.309 4.427 4.120 -0.003 0.000 0.271 122 V C -0.908 175.120 176.094 -0.110 0.000 1.040 122 V CA -0.942 61.303 62.300 -0.091 0.000 1.002 122 V CB 0.961 32.636 31.823 -0.248 0.000 1.000 122 V HN 0.343 nan 8.190 nan 0.000 0.477 123 P HA 0.180 nan 4.420 nan 0.000 0.271 123 P C 0.448 177.702 177.300 -0.077 0.000 1.233 123 P CA -0.119 62.945 63.100 -0.059 0.000 0.764 123 P CB 1.470 33.145 31.700 -0.042 0.000 0.825 124 A N 5.051 127.847 122.820 -0.040 0.000 1.930 124 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 124 A C 1.948 179.521 177.584 -0.018 0.000 1.175 124 A CA 1.434 53.456 52.037 -0.024 0.000 0.627 124 A CB -0.962 18.048 19.000 0.017 0.000 0.815 124 A HN 0.639 nan 8.150 nan 0.000 0.443 125 N N 0.635 119.327 118.700 -0.014 0.000 2.120 125 N HA -0.121 4.617 4.740 -0.003 0.000 0.188 125 N C 1.610 177.111 175.510 -0.016 0.000 1.024 125 N CA 1.988 55.033 53.050 -0.009 0.000 0.852 125 N CB -0.958 37.525 38.487 -0.007 0.000 1.003 125 N HN 0.317 nan 8.380 nan 0.000 0.424 126 S N 0.993 116.677 115.700 -0.028 0.000 2.368 126 S HA -0.073 4.395 4.470 -0.003 0.000 0.224 126 S C 1.722 176.299 174.600 -0.038 0.000 1.029 126 S CA 0.763 58.945 58.200 -0.031 0.000 0.988 126 S CB -0.404 62.774 63.200 -0.037 0.000 0.838 126 S HN 0.372 nan 8.310 nan 0.000 0.462 127 N N 1.852 120.514 118.700 -0.064 0.000 2.120 127 N HA -0.018 4.720 4.740 -0.003 0.000 0.188 127 N C 1.755 177.259 175.510 -0.010 0.000 1.024 127 N CA 1.415 54.423 53.050 -0.070 0.000 0.852 127 N CB -0.548 37.848 38.487 -0.152 0.000 1.003 127 N HN 0.388 nan 8.380 nan 0.000 0.424 128 A N 0.623 123.444 122.820 0.002 0.000 1.933 128 A HA -0.141 4.178 4.320 -0.003 0.000 0.218 128 A C 2.278 179.872 177.584 0.016 0.000 1.175 128 A CA 1.576 53.628 52.037 0.024 0.000 0.628 128 A CB -0.459 18.554 19.000 0.023 0.000 0.814 128 A HN 0.234 nan 8.150 nan 0.000 0.444 129 R N 0.169 120.670 120.500 0.001 0.000 2.075 129 R HA 0.031 4.369 4.340 -0.003 0.000 0.232 129 R C 2.172 178.470 176.300 -0.004 0.000 1.126 129 R CA 1.813 57.910 56.100 -0.005 0.000 0.963 129 R CB -1.004 29.290 30.300 -0.010 0.000 0.858 129 R HN 0.383 nan 8.270 nan 0.000 0.435 130 A N -0.189 122.633 122.820 0.002 0.000 1.883 130 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 130 A C 2.332 179.933 177.584 0.028 0.000 1.186 130 A CA 1.989 54.034 52.037 0.013 0.000 0.624 130 A CB -0.883 18.128 19.000 0.017 0.000 0.822 130 A HN 0.183 nan 8.150 nan 0.000 0.444 131 V N 0.908 120.855 119.914 0.055 0.000 2.343 131 V HA -0.243 3.875 4.120 -0.003 0.000 0.247 131 V C 2.999 179.090 176.094 -0.004 0.000 1.051 131 V CA 2.410 64.773 62.300 0.105 0.000 1.036 131 V CB -0.920 31.002 31.823 0.164 0.000 0.654 131 V HN 0.837 nan 8.190 nan 0.000 0.451 132 S N -0.135 115.552 115.700 -0.022 0.000 2.402 132 S HA -0.076 4.392 4.470 -0.003 0.000 0.229 132 S C 1.920 176.443 174.600 -0.128 0.000 1.021 132 S CA 1.336 59.490 58.200 -0.077 0.000 0.974 132 S CB -0.559 62.618 63.200 -0.039 0.000 0.800 132 S HN 0.550 nan 8.310 nan 0.000 0.484 133 I N 1.345 121.860 120.570 -0.091 0.000 2.252 133 I HA -0.140 4.028 4.170 -0.003 0.000 0.245 133 I C 2.780 178.812 176.117 -0.141 0.000 1.102 133 I CA 1.335 62.578 61.300 -0.094 0.000 1.385 133 I CB -0.432 37.540 38.000 -0.047 0.000 1.064 133 I HN 0.281 nan 8.210 nan 0.000 0.414 134 M N 0.478 119.994 119.600 -0.140 0.000 2.108 134 M HA -0.265 4.213 4.480 -0.003 0.000 0.261 134 M C 2.431 178.378 176.300 -0.589 0.000 1.066 134 M CA 1.810 57.002 55.300 -0.180 0.000 1.107 134 M CB -0.573 32.048 32.600 0.036 0.000 1.356 134 M HN 0.167 nan 8.290 nan 0.000 0.406 135 K N 0.768 120.558 120.400 -1.017 0.000 2.032 135 K HA -0.179 4.140 4.320 -0.003 0.000 0.209 135 K C 1.981 178.282 176.600 -0.498 0.000 1.048 135 K CA 1.721 57.246 56.287 -1.270 0.000 0.927 135 K CB -0.154 31.884 32.500 -0.770 0.000 0.712 135 K HN 0.279 nan 8.250 nan 0.000 0.441 136 A N 0.879 123.516 122.820 -0.305 0.000 1.933 136 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 136 A C 2.458 179.941 177.584 -0.169 0.000 1.175 136 A CA 1.721 53.648 52.037 -0.184 0.000 0.628 136 A CB -1.019 17.897 19.000 -0.141 0.000 0.814 136 A HN 0.600 nan 8.150 nan 0.000 0.444 137 C N -1.077 118.129 119.300 -0.158 0.000 2.432 137 C HA 0.018 4.477 4.460 -0.003 0.000 0.277 137 C C 3.335 178.317 174.990 -0.013 0.000 1.249 137 C CA 0.886 59.835 59.018 -0.114 0.000 1.725 137 C CB -1.396 26.366 27.740 0.037 0.000 2.028 137 C HN 0.715 nan 8.230 nan 0.000 0.477 138 A N 0.963 123.822 122.820 0.066 0.000 1.902 138 A HA -0.111 4.207 4.320 -0.003 0.000 0.217 138 A C 2.325 179.999 177.584 0.151 0.000 1.181 138 A CA 2.381 54.555 52.037 0.229 0.000 0.623 138 A CB -0.933 18.264 19.000 0.327 0.000 0.818 138 A HN 0.684 nan 8.150 nan 0.000 0.443 139 V N -2.428 117.506 119.914 0.034 0.000 2.515 139 V HA -0.036 4.083 4.120 -0.003 0.000 0.250 139 V C 2.476 178.565 176.094 -0.009 0.000 1.058 139 V CA 1.855 64.170 62.300 0.024 0.000 1.064 139 V CB -1.411 30.407 31.823 -0.009 0.000 0.675 139 V HN 0.508 nan 8.190 nan 0.000 0.461 140 A N -0.021 122.743 122.820 -0.093 0.000 1.930 140 A HA -0.011 4.307 4.320 -0.003 0.000 0.217 140 A C 1.928 179.424 177.584 -0.146 0.000 1.175 140 A CA 1.855 53.791 52.037 -0.169 0.000 0.627 140 A CB -0.828 17.990 19.000 -0.303 0.000 0.815 140 A HN 0.545 nan 8.150 nan 0.000 0.443 141 F N -0.272 119.687 119.950 0.014 0.000 2.186 141 F HA -0.097 4.429 4.527 -0.003 0.000 0.299 141 F C 2.420 178.235 175.800 0.026 0.000 1.090 141 F CA 1.244 59.257 58.000 0.022 0.000 1.307 141 F CB -0.645 38.374 39.000 0.032 0.000 1.019 141 F HN 0.023 nan 8.300 nan 0.000 0.489 142 V N -0.355 119.683 119.914 0.207 0.000 2.239 142 V HA -0.203 3.915 4.120 -0.003 0.000 0.242 142 V C 1.039 177.182 176.094 0.082 0.000 1.038 142 V CA 1.615 63.994 62.300 0.132 0.000 1.002 142 V CB -0.639 31.256 31.823 0.120 0.000 0.641 142 V HN 0.220 nan 8.190 nan 0.000 0.449 143 N N 2.124 120.856 118.700 0.054 0.000 3.188 143 N HA 0.043 4.781 4.740 -0.003 0.000 0.279 143 N C -0.487 175.032 175.510 0.014 0.000 1.213 143 N CA -0.031 53.036 53.050 0.028 0.000 1.138 143 N CB -0.795 37.701 38.487 0.014 0.000 1.417 143 N HN 0.313 nan 8.380 nan 0.000 0.526 144 N N 0.747 119.465 118.700 0.029 0.000 2.439 144 N HA 0.076 4.814 4.740 -0.003 0.000 0.249 144 N C 0.178 175.696 175.510 0.014 0.000 1.003 144 N CA -0.150 52.911 53.050 0.018 0.000 0.942 144 N CB 0.733 39.251 38.487 0.052 0.000 1.115 144 N HN 0.356 nan 8.380 nan 0.000 0.505 145 T N 0.452 115.007 114.554 0.001 0.000 3.206 145 T HA 0.415 4.763 4.350 -0.003 0.000 0.253 145 T C 0.824 175.525 174.700 0.001 0.000 1.042 145 T CA -0.529 61.572 62.100 0.001 0.000 0.931 145 T CB -0.098 68.767 68.868 -0.005 0.000 1.029 145 T HN 0.431 nan 8.240 nan 0.000 0.564 146 A N 2.097 124.919 122.820 0.005 0.000 2.346 146 A HA 0.609 4.927 4.320 -0.003 0.000 0.255 146 A C 0.965 178.555 177.584 0.010 0.000 1.113 146 A CA -0.232 51.809 52.037 0.006 0.000 0.798 146 A CB -0.049 18.957 19.000 0.011 0.000 1.073 146 A HN 0.769 nan 8.150 nan 0.000 0.502 147 S N -0.661 115.044 115.700 0.009 0.000 2.589 147 S HA 0.117 4.585 4.470 -0.003 0.000 0.265 147 S C 0.967 175.575 174.600 0.013 0.000 1.342 147 S CA 0.567 58.773 58.200 0.010 0.000 1.005 147 S CB 0.735 63.940 63.200 0.008 0.000 0.909 147 S HN 0.805 nan 8.310 nan 0.000 0.555 148 Q N 1.257 121.064 119.800 0.012 0.000 2.133 148 Q HA -0.219 4.119 4.340 -0.003 0.000 0.208 148 Q C 1.833 177.842 176.000 0.015 0.000 0.991 148 Q CA 2.361 58.173 55.803 0.014 0.000 0.867 148 Q CB -0.488 28.257 28.738 0.012 0.000 0.911 148 Q HN 0.810 nan 8.270 nan 0.000 0.417 149 K N 0.167 120.574 120.400 0.013 0.000 2.360 149 K HA -0.071 4.247 4.320 -0.003 0.000 0.201 149 K C 1.088 177.698 176.600 0.017 0.000 1.046 149 K CA 1.286 57.581 56.287 0.013 0.000 0.945 149 K CB 0.082 32.588 32.500 0.011 0.000 0.750 149 K HN 0.257 nan 8.250 nan 0.000 0.464 150 K N -0.338 120.073 120.400 0.019 0.000 2.374 150 K HA 0.180 4.498 4.320 -0.003 0.000 0.196 150 K C -0.195 176.426 176.600 0.034 0.000 1.023 150 K CA -0.041 56.262 56.287 0.025 0.000 1.103 150 K CB 0.352 32.867 32.500 0.024 0.000 0.848 150 K HN 0.066 nan 8.250 nan 0.000 0.528 151 L N 0.872 122.114 121.223 0.031 0.000 2.334 151 L HA 0.149 4.487 4.340 -0.003 0.000 0.275 151 L C 1.365 178.254 176.870 0.032 0.000 1.036 151 L CA -0.411 54.452 54.840 0.038 0.000 0.807 151 L CB 1.721 43.800 42.059 0.033 0.000 1.231 151 L HN 0.015 nan 8.230 nan 0.000 0.438 152 S N -1.080 114.640 115.700 0.034 0.000 2.603 152 S HA 0.024 4.492 4.470 -0.003 0.000 0.220 152 S C 0.650 175.263 174.600 0.022 0.000 0.967 152 S CA 0.103 58.318 58.200 0.024 0.000 0.920 152 S CB -0.427 62.785 63.200 0.020 0.000 0.773 152 S HN 0.787 nan 8.310 nan 0.000 0.529 153 T N -0.797 113.772 114.554 0.025 0.000 2.930 153 T HA 0.670 5.019 4.350 -0.003 0.000 0.290 153 T C -3.464 171.249 174.700 0.021 0.000 1.052 153 T CA -2.478 59.636 62.100 0.023 0.000 1.017 153 T CB 1.113 69.997 68.868 0.028 0.000 1.137 153 T HN -0.135 nan 8.240 nan 0.000 0.511 154 P HA 0.127 nan 4.420 nan 0.000 0.268 154 P C -0.215 177.095 177.300 0.017 0.000 1.204 154 P CA -0.349 62.760 63.100 0.016 0.000 0.768 154 P CB 0.363 32.072 31.700 0.014 0.000 0.842 155 Q N 2.050 121.860 119.800 0.016 0.000 2.361 155 Q HA 0.403 4.741 4.340 -0.003 0.000 0.276 155 Q C 0.215 176.224 176.000 0.015 0.000 1.022 155 Q CA 0.861 56.674 55.803 0.016 0.000 0.898 155 Q CB 0.407 29.153 28.738 0.014 0.000 1.246 155 Q HN 0.757 nan 8.270 nan 0.000 0.410 156 G N 2.331 111.140 108.800 0.016 0.000 2.430 156 G HA2 0.109 4.067 3.960 -0.003 0.000 0.300 156 G HA3 0.109 4.067 3.960 -0.003 0.000 0.300 156 G C -1.877 173.032 174.900 0.015 0.000 1.330 156 G CA -0.671 44.437 45.100 0.014 0.000 0.813 156 G HN 0.543 nan 8.290 nan 0.000 0.487 157 D N -0.481 119.926 120.400 0.013 0.000 2.396 157 D HA 0.454 5.092 4.640 -0.003 0.000 0.225 157 D C 0.591 176.899 176.300 0.015 0.000 1.121 157 D CA -0.418 53.589 54.000 0.012 0.000 0.853 157 D CB 0.671 41.476 40.800 0.008 0.000 1.043 157 D HN 0.334 nan 8.370 nan 0.000 0.500 158 C N 2.867 122.179 119.300 0.019 0.000 2.668 158 C HA 0.092 4.551 4.460 -0.003 0.000 0.301 158 C C 2.234 177.237 174.990 0.021 0.000 1.351 158 C CA 0.033 59.066 59.018 0.024 0.000 1.757 158 C CB -1.698 26.063 27.740 0.035 0.000 2.179 158 C HN 0.709 nan 8.230 nan 0.000 0.586 159 S N 1.104 116.812 115.700 0.013 0.000 2.399 159 S HA -0.092 4.376 4.470 -0.003 0.000 0.231 159 S C 1.971 176.574 174.600 0.005 0.000 1.022 159 S CA 1.723 59.928 58.200 0.008 0.000 0.983 159 S CB -0.554 62.648 63.200 0.002 0.000 0.803 159 S HN 0.604 nan 8.310 nan 0.000 0.480 160 G N 1.988 110.790 108.800 0.003 0.000 2.421 160 G HA2 -0.037 3.922 3.960 -0.003 0.000 0.216 160 G HA3 -0.037 3.922 3.960 -0.003 0.000 0.216 160 G C 1.443 176.340 174.900 -0.005 0.000 1.171 160 G CA 0.873 45.970 45.100 -0.004 0.000 0.775 160 G HN 0.507 nan 8.290 nan 0.000 0.543 161 L N 0.757 121.986 121.223 0.010 0.000 2.131 161 L HA -0.017 4.322 4.340 -0.003 0.000 0.210 161 L C 3.364 180.252 176.870 0.030 0.000 1.092 161 L CA 0.902 55.755 54.840 0.021 0.000 0.759 161 L CB -0.270 41.812 42.059 0.039 0.000 0.903 161 L HN 0.306 nan 8.230 nan 0.000 0.435 162 A N -0.843 121.997 122.820 0.033 0.000 1.898 162 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 162 A C 2.506 180.104 177.584 0.022 0.000 1.181 162 A CA 1.994 54.057 52.037 0.043 0.000 0.620 162 A CB -0.577 18.444 19.000 0.034 0.000 0.819 162 A HN 0.356 nan 8.150 nan 0.000 0.442 163 S N -0.705 114.992 115.700 -0.005 0.000 2.368 163 S HA -0.186 4.282 4.470 -0.003 0.000 0.225 163 S C 1.961 176.516 174.600 -0.075 0.000 1.030 163 S CA 1.428 59.611 58.200 -0.027 0.000 0.999 163 S CB -0.272 62.910 63.200 -0.030 0.000 0.844 163 S HN 0.748 nan 8.310 nan 0.000 0.459 164 E N 0.588 120.725 120.200 -0.104 0.000 2.051 164 E HA -0.142 4.206 4.350 -0.003 0.000 0.192 164 E C 2.068 178.429 176.600 -0.399 0.000 0.991 164 E CA 1.242 57.490 56.400 -0.254 0.000 0.799 164 E CB -0.183 29.413 29.700 -0.172 0.000 0.748 164 E HN 0.278 nan 8.360 nan 0.000 0.449 165 V N 0.495 120.348 119.914 -0.102 0.000 2.407 165 V HA -0.144 3.975 4.120 -0.003 0.000 0.248 165 V C 2.163 178.372 176.094 0.192 0.000 1.055 165 V CA 2.188 64.540 62.300 0.085 0.000 1.049 165 V CB -0.614 31.358 31.823 0.249 0.000 0.662 165 V HN 0.523 nan 8.190 nan 0.000 0.455 166 G N -0.387 108.500 108.800 0.144 0.000 2.440 166 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.218 166 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.218 166 G C 1.594 176.567 174.900 0.121 0.000 1.154 166 G CA 0.891 46.098 45.100 0.178 0.000 0.767 166 G HN 0.657 nan 8.290 nan 0.000 0.552 167 G N -0.185 108.580 108.800 -0.059 0.000 2.422 167 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.218 167 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.218 167 G C 1.602 176.490 174.900 -0.021 0.000 1.146 167 G CA 1.057 46.100 45.100 -0.094 0.000 0.769 167 G HN 0.422 nan 8.290 nan 0.000 0.547 168 Y N 0.073 120.403 120.300 0.051 0.000 2.200 168 Y HA 0.079 4.627 4.550 -0.003 0.000 0.290 168 Y C 2.510 178.385 175.900 -0.041 0.000 1.137 168 Y CA 0.184 58.265 58.100 -0.031 0.000 1.163 168 Y CB -1.052 37.338 38.460 -0.116 0.000 0.988 168 Y HN 0.207 nan 8.280 nan 0.000 0.518 169 F N 0.600 120.658 119.950 0.181 0.000 2.161 169 F HA -0.230 4.296 4.527 -0.003 0.000 0.300 169 F C 2.018 177.871 175.800 0.088 0.000 1.089 169 F CA 1.518 59.590 58.000 0.121 0.000 1.282 169 F CB -0.358 38.696 39.000 0.089 0.000 1.010 169 F HN 0.035 nan 8.300 nan 0.000 0.485 170 D N 0.174 120.720 120.400 0.242 0.000 2.178 170 D HA -0.138 4.500 4.640 -0.003 0.000 0.201 170 D C 2.039 178.411 176.300 0.119 0.000 0.980 170 D CA 1.065 55.152 54.000 0.145 0.000 0.842 170 D CB -0.319 40.537 40.800 0.093 0.000 0.948 170 D HN 0.269 nan 8.370 nan 0.000 0.472 171 K N 0.295 120.769 120.400 0.123 0.000 2.097 171 K HA -0.068 4.250 4.320 -0.003 0.000 0.206 171 K C 2.149 178.801 176.600 0.087 0.000 1.049 171 K CA 0.532 56.878 56.287 0.099 0.000 0.933 171 K CB 0.012 32.580 32.500 0.112 0.000 0.717 171 K HN 0.001 nan 8.250 nan 0.000 0.442 172 V N 1.166 121.143 119.914 0.105 0.000 2.261 172 V HA -0.269 3.849 4.120 -0.003 0.000 0.246 172 V C 2.158 178.319 176.094 0.113 0.000 1.047 172 V CA 2.204 64.567 62.300 0.104 0.000 1.015 172 V CB -0.775 31.130 31.823 0.136 0.000 0.642 172 V HN 0.383 nan 8.190 nan 0.000 0.446 173 T N 0.558 115.189 114.554 0.128 0.000 2.665 173 T HA -0.227 4.121 4.350 -0.003 0.000 0.268 173 T C 2.038 176.784 174.700 0.078 0.000 1.035 173 T CA 1.852 64.013 62.100 0.103 0.000 1.151 173 T CB -0.501 68.426 68.868 0.099 0.000 0.862 173 T HN 0.587 nan 8.240 nan 0.000 0.438 174 A N 1.203 124.066 122.820 0.071 0.000 1.933 174 A HA 0.205 4.523 4.320 -0.003 0.000 0.218 174 A C 2.613 180.227 177.584 0.050 0.000 1.175 174 A CA 1.748 53.817 52.037 0.054 0.000 0.628 174 A CB -0.967 18.062 19.000 0.048 0.000 0.814 174 A HN 0.516 nan 8.150 nan 0.000 0.444 175 A N 0.276 123.128 122.820 0.053 0.000 1.930 175 A HA 0.025 4.343 4.320 -0.003 0.000 0.217 175 A C 2.030 179.649 177.584 0.058 0.000 1.175 175 A CA 1.472 53.535 52.037 0.043 0.000 0.627 175 A CB -0.567 18.450 19.000 0.029 0.000 0.815 175 A HN 1.015 nan 8.150 nan 0.000 0.443 176 I N -4.356 116.266 120.570 0.086 0.000 4.070 176 I HA 0.235 4.403 4.170 -0.003 0.000 0.328 176 I C 0.664 176.838 176.117 0.096 0.000 1.298 176 I CA -0.114 61.260 61.300 0.124 0.000 1.173 176 I CB 0.221 38.341 38.000 0.201 0.000 1.051 176 I HN -0.019 nan 8.210 nan 0.000 0.409 177 S N 0.000 115.741 115.700 0.069 0.000 2.498 177 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 177 S CA 0.000 58.230 58.200 0.051 0.000 1.107 177 S CB 0.000 63.226 63.200 0.043 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517