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 2foi_1_B DATA FIRST_RESID 97 DATA SEQUENCE EDICFIAGIG DTNGYGWGIA KELSKRNVKI IFGIWPPVYN IFMKNYKNGK DATA SEQUENCE FDNDMIIDKD KKMNILDMLP FDASFDTAND IDEETKNNKR YNMLQNYTIE DATA SEQUENCE DVANLIHQKY GKINMLVHSL ANAKEVQKDL LNTSRKGYLD ALSKSSYSLI DATA SEQUENCE SLCKYFVNIM KPQSSIISLT YHASQKVVPG YGGGMSSAKA ALESDTRVLA DATA SEQUENCE YHLGRNYNIR INTISAGPLK SRAATAINK 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 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.607 176.600 0.012 0.000 1.382 97 E CA 0.000 56.408 56.400 0.013 0.000 0.976 97 E CB 0.000 29.713 29.700 0.022 0.000 0.812 98 D N 1.253 121.656 120.400 0.005 0.000 2.345 98 D HA 0.300 4.940 4.640 0.000 0.000 0.247 98 D C 0.632 176.929 176.300 -0.005 0.000 1.108 98 D CA 0.216 54.218 54.000 0.005 0.000 0.894 98 D CB 1.648 42.448 40.800 0.000 0.000 1.203 98 D HN 0.224 nan 8.370 nan 0.000 0.430 99 I N 1.260 121.832 120.570 0.003 0.000 2.465 99 I HA 0.196 4.366 4.170 0.000 0.000 0.291 99 I C -0.374 175.755 176.117 0.019 0.000 1.014 99 I CA -0.784 60.510 61.300 -0.011 0.000 1.093 99 I CB 2.229 40.214 38.000 -0.025 0.000 1.267 99 I HN 0.272 nan 8.210 nan 0.000 0.431 100 C N 6.888 126.196 119.300 0.014 0.000 2.345 100 C HA 0.506 4.966 4.460 0.000 0.000 0.323 100 C C -0.379 174.675 174.990 0.107 0.000 1.276 100 C CA -0.697 58.346 59.018 0.042 0.000 1.543 100 C CB 0.318 28.059 27.740 0.002 0.000 2.211 100 C HN 0.720 nan 8.230 nan 0.000 0.493 101 F N 7.277 127.200 119.950 -0.046 0.000 2.404 101 F HA 0.623 5.150 4.527 0.000 0.000 0.358 101 F C -0.144 175.577 175.800 -0.130 0.000 1.120 101 F CA -0.561 57.397 58.000 -0.071 0.000 1.144 101 F CB 0.450 39.400 39.000 -0.084 0.000 1.133 101 F HN 0.478 nan 8.300 nan 0.000 0.495 102 I N 7.162 127.407 120.570 -0.541 0.000 2.306 102 I HA 0.293 4.463 4.170 0.000 0.000 0.288 102 I C -0.077 175.477 176.117 -0.940 0.000 1.036 102 I CA -0.630 60.322 61.300 -0.580 0.000 1.221 102 I CB 1.174 39.009 38.000 -0.275 0.000 1.385 102 I HN 0.695 nan 8.210 nan 0.000 0.472 103 A N 5.268 127.503 122.820 -0.974 0.000 2.391 103 A HA 0.659 4.979 4.320 0.000 0.000 0.316 103 A C 0.769 178.114 177.584 -0.398 0.000 1.381 103 A CA -0.063 51.499 52.037 -0.792 0.000 0.998 103 A CB -0.118 18.475 19.000 -0.678 0.000 1.147 103 A HN 1.049 nan 8.150 nan 0.000 0.545 104 G N 2.246 110.870 108.800 -0.294 0.000 2.511 104 G HA2 0.002 3.962 3.960 0.000 0.000 0.205 104 G HA3 0.002 3.962 3.960 0.000 0.000 0.205 104 G C -0.603 174.145 174.900 -0.253 0.000 1.098 104 G CA -0.556 44.407 45.100 -0.227 0.000 0.812 104 G HN 0.650 nan 8.290 nan 0.000 0.497 105 I N 0.581 120.954 120.570 -0.327 0.000 2.404 105 I HA 0.648 4.818 4.170 0.000 0.000 0.293 105 I C 1.168 177.051 176.117 -0.391 0.000 0.992 105 I CA -0.274 60.778 61.300 -0.413 0.000 1.149 105 I CB 2.019 39.569 38.000 -0.750 0.000 1.315 105 I HN 0.219 nan 8.210 nan 0.000 0.446 106 G N 3.813 112.473 108.800 -0.232 0.000 2.958 106 G HA2 0.274 4.234 3.960 0.000 0.000 0.225 106 G HA3 0.274 4.234 3.960 0.000 0.000 0.225 106 G C -0.309 174.673 174.900 0.138 0.000 1.036 106 G CA 0.230 45.285 45.100 -0.074 0.000 0.880 106 G HN 0.740 nan 8.290 nan 0.000 0.557 107 D N -2.297 118.134 120.400 0.052 0.000 3.182 107 D HA 0.282 4.922 4.640 0.000 0.000 0.352 107 D C 0.453 176.542 176.300 -0.351 0.000 1.421 107 D CA 0.319 54.310 54.000 -0.016 0.000 0.912 107 D CB 0.026 40.810 40.800 -0.028 0.000 1.461 107 D HN -0.018 nan 8.370 nan 0.000 0.548 108 T N -3.436 110.715 114.554 -0.672 0.000 3.129 108 T HA 0.273 4.623 4.350 0.000 0.000 0.267 108 T C 0.059 174.447 174.700 -0.521 0.000 1.018 108 T CA -0.349 61.093 62.100 -1.096 0.000 0.903 108 T CB -0.499 67.215 68.868 -1.924 0.000 1.067 108 T HN 0.307 nan 8.240 nan 0.000 0.549 109 N N 1.195 119.728 118.700 -0.279 0.000 2.280 109 N HA 0.219 4.959 4.740 0.000 0.000 0.192 109 N C 0.959 176.379 175.510 -0.150 0.000 1.109 109 N CA 0.103 53.050 53.050 -0.171 0.000 0.855 109 N CB 0.830 39.236 38.487 -0.135 0.000 0.974 109 N HN 0.630 nan 8.380 nan 0.000 0.482 110 G N -0.896 107.834 108.800 -0.117 0.000 2.642 110 G HA2 0.280 4.240 3.960 0.000 0.000 0.291 110 G HA3 0.280 4.240 3.960 0.000 0.000 0.291 110 G C 0.075 174.915 174.900 -0.101 0.000 1.345 110 G CA -0.306 44.714 45.100 -0.132 0.000 1.043 110 G HN -0.014 nan 8.290 nan 0.000 0.528 111 Y N 0.450 120.742 120.300 -0.013 0.000 2.337 111 Y HA 0.062 4.612 4.550 0.000 0.000 0.293 111 Y C 2.890 178.769 175.900 -0.036 0.000 1.123 111 Y CA 1.083 59.175 58.100 -0.013 0.000 1.201 111 Y CB -0.473 37.972 38.460 -0.025 0.000 1.011 111 Y HN 0.536 nan 8.280 nan 0.000 0.545 112 G N 0.215 109.057 108.800 0.070 0.000 2.513 112 G HA2 -0.325 3.635 3.960 0.000 0.000 0.219 112 G HA3 -0.325 3.635 3.960 0.000 0.000 0.219 112 G C 1.684 176.549 174.900 -0.058 0.000 1.160 112 G CA 1.022 46.084 45.100 -0.063 0.000 0.767 112 G HN 0.577 nan 8.290 nan 0.000 0.571 113 W N 1.786 122.974 121.300 -0.186 0.000 2.378 113 W HA -0.070 4.590 4.660 0.000 0.000 0.313 113 W C 2.451 178.935 176.519 -0.059 0.000 1.197 113 W CA 1.600 58.850 57.345 -0.158 0.000 1.304 113 W CB -0.595 28.770 29.460 -0.158 0.000 1.148 113 W HN 0.244 nan 8.180 nan 0.000 0.494 114 G N 1.269 110.130 108.800 0.102 0.000 2.469 114 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 114 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 114 G C 1.547 176.420 174.900 -0.045 0.000 1.136 114 G CA 1.415 46.536 45.100 0.036 0.000 0.759 114 G HN 0.326 nan 8.290 nan 0.000 0.562 115 I N 1.243 121.794 120.570 -0.032 0.000 2.226 115 I HA -0.143 4.027 4.170 0.000 0.000 0.245 115 I C 3.253 179.301 176.117 -0.115 0.000 1.100 115 I CA 0.956 62.219 61.300 -0.062 0.000 1.374 115 I CB -0.152 37.815 38.000 -0.055 0.000 1.057 115 I HN 0.244 nan 8.210 nan 0.000 0.413 116 A N 0.626 123.336 122.820 -0.183 0.000 1.902 116 A HA -0.223 4.097 4.320 0.000 0.000 0.217 116 A C 2.316 179.737 177.584 -0.272 0.000 1.181 116 A CA 1.609 53.527 52.037 -0.198 0.000 0.623 116 A CB -0.443 18.427 19.000 -0.217 0.000 0.818 116 A HN 0.280 nan 8.150 nan 0.000 0.443 117 K N -0.445 119.717 120.400 -0.398 0.000 1.991 117 K HA -0.165 4.155 4.320 0.000 0.000 0.212 117 K C 2.013 178.527 176.600 -0.143 0.000 1.049 117 K CA 1.588 57.702 56.287 -0.289 0.000 0.932 117 K CB -0.191 32.162 32.500 -0.245 0.000 0.717 117 K HN 0.386 nan 8.250 nan 0.000 0.441 118 E N 0.888 121.026 120.200 -0.103 0.000 2.153 118 E HA -0.166 4.184 4.350 0.000 0.000 0.194 118 E C 2.110 178.676 176.600 -0.057 0.000 0.988 118 E CA 0.946 57.310 56.400 -0.059 0.000 0.811 118 E CB -0.181 29.496 29.700 -0.039 0.000 0.746 118 E HN 0.329 nan 8.360 nan 0.000 0.466 119 L N 0.604 121.786 121.223 -0.069 0.000 2.093 119 L HA -0.139 4.202 4.340 0.000 0.000 0.208 119 L C 2.522 179.360 176.870 -0.054 0.000 1.085 119 L CA 0.779 55.586 54.840 -0.055 0.000 0.755 119 L CB -0.317 41.710 42.059 -0.053 0.000 0.904 119 L HN 0.023 nan 8.230 nan 0.000 0.435 120 S N -0.150 115.507 115.700 -0.071 0.000 2.359 120 S HA -0.234 4.236 4.470 0.000 0.000 0.223 120 S C 1.911 176.486 174.600 -0.041 0.000 1.039 120 S CA 1.342 59.506 58.200 -0.060 0.000 1.042 120 S CB -0.192 62.962 63.200 -0.076 0.000 0.915 120 S HN 0.310 nan 8.310 nan 0.000 0.439 121 K N 0.506 120.882 120.400 -0.040 0.000 2.207 121 K HA -0.154 4.166 4.320 0.000 0.000 0.208 121 K C 1.817 178.405 176.600 -0.020 0.000 1.046 121 K CA 1.241 57.513 56.287 -0.025 0.000 0.929 121 K CB -0.187 32.300 32.500 -0.022 0.000 0.720 121 K HN 0.276 nan 8.250 nan 0.000 0.463 122 R N 0.307 120.793 120.500 -0.023 0.000 2.334 122 R HA 0.070 4.410 4.340 0.000 0.000 0.220 122 R C -0.095 176.195 176.300 -0.017 0.000 0.917 122 R CA 0.017 56.106 56.100 -0.018 0.000 1.073 122 R CB 0.142 30.431 30.300 -0.018 0.000 1.056 122 R HN 0.261 nan 8.270 nan 0.000 0.506 123 N N 0.066 118.754 118.700 -0.020 0.000 2.782 123 N HA -0.145 4.595 4.740 0.000 0.000 0.251 123 N C -0.142 175.355 175.510 -0.022 0.000 1.101 123 N CA 1.125 54.163 53.050 -0.019 0.000 0.764 123 N CB -1.787 36.694 38.487 -0.011 0.000 1.122 123 N HN 0.194 nan 8.380 nan 0.000 0.561 124 V N -0.487 119.410 119.914 -0.028 0.000 2.649 124 V HA 0.414 4.534 4.120 0.000 0.000 0.292 124 V C 0.671 176.739 176.094 -0.043 0.000 1.055 124 V CA -0.448 61.834 62.300 -0.029 0.000 1.023 124 V CB 1.227 33.036 31.823 -0.024 0.000 0.992 124 V HN 0.051 nan 8.190 nan 0.000 0.480 125 K N 6.059 126.429 120.400 -0.051 0.000 2.339 125 K HA 0.510 4.830 4.320 0.000 0.000 0.286 125 K C -0.473 176.069 176.600 -0.096 0.000 1.050 125 K CA -0.142 56.094 56.287 -0.084 0.000 0.956 125 K CB 0.572 33.009 32.500 -0.105 0.000 0.990 125 K HN 0.647 nan 8.250 nan 0.000 0.475 126 I N 5.350 125.843 120.570 -0.127 0.000 2.354 126 I HA 0.369 4.539 4.170 0.000 0.000 0.292 126 I C -0.026 175.967 176.117 -0.208 0.000 0.989 126 I CA -0.611 60.618 61.300 -0.119 0.000 1.188 126 I CB 0.942 38.873 38.000 -0.113 0.000 1.342 126 I HN 0.490 nan 8.210 nan 0.000 0.457 127 I N 5.905 126.445 120.570 -0.050 0.000 2.436 127 I HA 0.369 4.539 4.170 0.000 0.000 0.289 127 I C -0.948 175.346 176.117 0.295 0.000 1.010 127 I CA -0.582 60.735 61.300 0.029 0.000 1.098 127 I CB 1.960 40.053 38.000 0.154 0.000 1.266 127 I HN 0.186 nan 8.210 nan 0.000 0.434 128 F N 3.256 123.256 119.950 0.083 0.000 2.420 128 F HA 0.538 5.065 4.527 0.000 0.000 0.342 128 F C 0.837 176.707 175.800 0.117 0.000 1.113 128 F CA -1.693 56.294 58.000 -0.022 0.000 1.059 128 F CB 1.735 40.702 39.000 -0.054 0.000 1.128 128 F HN 0.361 nan 8.300 nan 0.000 0.475 129 G N 5.081 113.965 108.800 0.140 0.000 2.377 129 G HA2 0.574 4.534 3.960 0.000 0.000 0.316 129 G HA3 0.574 4.534 3.960 0.000 0.000 0.316 129 G C -0.627 174.419 174.900 0.243 0.000 1.115 129 G CA -0.432 44.846 45.100 0.297 0.000 0.952 129 G HN 0.403 nan 8.290 nan 0.000 0.441 130 I N 1.737 122.497 120.570 0.317 0.000 2.412 130 I HA 0.301 4.471 4.170 0.000 0.000 0.296 130 I C -0.365 175.953 176.117 0.336 0.000 0.987 130 I CA -1.221 60.216 61.300 0.228 0.000 1.180 130 I CB 1.870 40.031 38.000 0.267 0.000 1.340 130 I HN 0.448 nan 8.210 nan 0.000 0.455 131 W N 8.669 130.000 121.300 0.053 0.000 2.253 131 W HA 0.266 4.926 4.660 0.000 0.000 0.322 131 W C -1.852 174.635 176.519 -0.053 0.000 1.342 131 W CA -1.677 55.661 57.345 -0.011 0.000 1.218 131 W CB 0.533 29.976 29.460 -0.028 0.000 1.205 131 W HN 0.358 nan 8.180 nan 0.000 0.551 132 P HA -0.165 nan 4.420 nan 0.000 0.216 132 P C -1.261 175.706 177.300 -0.554 0.000 1.150 132 P CA 2.414 65.146 63.100 -0.613 0.000 0.837 132 P CB -0.627 30.219 31.700 -1.424 0.000 0.786 133 P HA -0.146 nan 4.420 nan 0.000 0.217 133 P C 1.161 178.329 177.300 -0.220 0.000 1.148 133 P CA 1.483 64.260 63.100 -0.538 0.000 0.834 133 P CB -0.411 30.750 31.700 -0.898 0.000 0.783 134 V N -6.198 113.668 119.914 -0.080 0.000 3.276 134 V HA 0.226 4.346 4.120 0.000 0.000 0.319 134 V C 1.674 177.860 176.094 0.154 0.000 1.427 134 V CA -0.318 62.023 62.300 0.067 0.000 1.102 134 V CB -1.246 30.662 31.823 0.141 0.000 1.020 134 V HN -0.029 nan 8.190 nan 0.000 0.456 135 Y N 2.169 122.468 120.300 -0.002 0.000 2.153 135 Y HA 0.001 4.551 4.550 0.000 0.000 0.289 135 Y C 2.344 178.322 175.900 0.130 0.000 1.127 135 Y CA 2.231 60.372 58.100 0.069 0.000 1.131 135 Y CB -0.174 38.280 38.460 -0.010 0.000 0.995 135 Y HN 0.291 nan 8.280 nan 0.000 0.505 136 N N 0.567 119.287 118.700 0.032 0.000 2.223 136 N HA -0.181 4.559 4.740 0.000 0.000 0.185 136 N C 1.770 177.244 175.510 -0.059 0.000 1.016 136 N CA 1.568 54.578 53.050 -0.067 0.000 0.863 136 N CB -0.382 38.132 38.487 0.045 0.000 0.983 136 N HN 0.467 nan 8.380 nan 0.000 0.429 137 I N -0.074 120.504 120.570 0.013 0.000 2.500 137 I HA -0.072 4.098 4.170 0.000 0.000 0.252 137 I C 1.834 177.992 176.117 0.069 0.000 1.142 137 I CA 0.490 61.806 61.300 0.027 0.000 1.451 137 I CB -0.291 37.735 38.000 0.043 0.000 1.093 137 I HN -0.042 nan 8.210 nan 0.000 0.430 138 F N 0.160 120.109 119.950 -0.000 0.000 2.084 138 F HA -0.242 4.285 4.527 0.000 0.000 0.296 138 F C 2.368 178.210 175.800 0.069 0.000 1.111 138 F CA 1.633 59.707 58.000 0.123 0.000 1.224 138 F CB -0.218 38.868 39.000 0.143 0.000 0.991 138 F HN -0.044 nan 8.300 nan 0.000 0.471 139 M N 0.660 120.314 119.600 0.090 0.000 2.088 139 M HA -0.281 4.199 4.480 0.000 0.000 0.256 139 M C 2.229 178.513 176.300 -0.026 0.000 1.071 139 M CA 1.920 57.219 55.300 -0.002 0.000 1.097 139 M CB -1.481 30.990 32.600 -0.215 0.000 1.315 139 M HN 0.149 nan 8.290 nan 0.000 0.406 140 K N 0.354 120.705 120.400 -0.082 0.000 2.001 140 K HA -0.186 4.134 4.320 0.000 0.000 0.214 140 K C 1.770 178.249 176.600 -0.201 0.000 1.050 140 K CA 1.783 58.005 56.287 -0.107 0.000 0.934 140 K CB -0.114 32.334 32.500 -0.087 0.000 0.718 140 K HN 0.263 nan 8.250 nan 0.000 0.443 141 N N -0.309 118.204 118.700 -0.311 0.000 2.094 141 N HA -0.223 4.517 4.740 0.000 0.000 0.191 141 N C 1.680 176.707 175.510 -0.804 0.000 1.023 141 N CA 1.427 54.115 53.050 -0.603 0.000 0.857 141 N CB -0.470 37.515 38.487 -0.836 0.000 1.013 141 N HN 0.324 nan 8.380 nan 0.000 0.426 142 Y N 1.953 121.769 120.300 -0.806 0.000 2.145 142 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 142 Y C 2.494 178.240 175.900 -0.256 0.000 1.145 142 Y CA 1.829 59.636 58.100 -0.488 0.000 1.148 142 Y CB -0.381 37.986 38.460 -0.155 0.000 0.981 142 Y HN -0.041 nan 8.280 nan 0.000 0.507 143 K N 0.082 120.352 120.400 -0.216 0.000 2.063 143 K HA -0.207 4.113 4.320 0.000 0.000 0.208 143 K C 1.292 177.740 176.600 -0.253 0.000 1.048 143 K CA 1.887 58.034 56.287 -0.234 0.000 0.928 143 K CB -0.257 32.189 32.500 -0.089 0.000 0.713 143 K HN 0.269 nan 8.250 nan 0.000 0.442 144 N N 0.092 118.640 118.700 -0.253 0.000 2.515 144 N HA 0.025 4.765 4.740 0.000 0.000 0.191 144 N C 0.411 175.776 175.510 -0.242 0.000 1.182 144 N CA 1.035 53.952 53.050 -0.221 0.000 0.879 144 N CB 0.505 38.871 38.487 -0.201 0.000 0.984 144 N HN 0.496 nan 8.380 nan 0.000 0.453 145 G N 1.095 109.714 108.800 -0.302 0.000 2.179 145 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 145 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 145 G C 1.188 175.952 174.900 -0.226 0.000 1.010 145 G CA 0.430 45.383 45.100 -0.245 0.000 0.736 145 G HN 0.277 nan 8.290 nan 0.000 0.513 146 K N -0.844 119.322 120.400 -0.390 0.000 2.152 146 K HA -0.020 4.300 4.320 0.000 0.000 0.206 146 K C 1.554 178.076 176.600 -0.131 0.000 1.048 146 K CA 1.201 57.274 56.287 -0.357 0.000 0.933 146 K CB -0.206 31.932 32.500 -0.604 0.000 0.721 146 K HN 0.496 nan 8.250 nan 0.000 0.447 147 F N 1.254 121.143 119.950 -0.102 0.000 2.732 147 F HA 0.073 4.600 4.527 0.000 0.000 0.303 147 F C 1.268 177.100 175.800 0.055 0.000 1.110 147 F CA -0.499 57.454 58.000 -0.078 0.000 1.355 147 F CB -0.365 38.601 39.000 -0.057 0.000 1.081 147 F HN -0.079 nan 8.300 nan 0.000 0.565 148 D N 0.232 120.731 120.400 0.165 0.000 2.097 148 D HA -0.160 4.480 4.640 0.000 0.000 0.195 148 D C 1.938 178.324 176.300 0.143 0.000 0.989 148 D CA 1.186 55.265 54.000 0.132 0.000 0.827 148 D CB -0.248 40.575 40.800 0.038 0.000 0.966 148 D HN 0.114 nan 8.370 nan 0.000 0.456 149 N N 1.053 119.818 118.700 0.109 0.000 2.120 149 N HA -0.127 4.613 4.740 0.000 0.000 0.188 149 N C 1.150 176.752 175.510 0.154 0.000 1.024 149 N CA 0.938 54.049 53.050 0.102 0.000 0.852 149 N CB -0.259 38.267 38.487 0.065 0.000 1.003 149 N HN 0.254 nan 8.380 nan 0.000 0.424 150 D N 0.796 121.308 120.400 0.188 0.000 2.178 150 D HA -0.051 4.589 4.640 0.000 0.000 0.202 150 D C 1.537 178.166 176.300 0.548 0.000 0.974 150 D CA 0.656 54.824 54.000 0.280 0.000 0.841 150 D CB -0.089 40.724 40.800 0.021 0.000 0.953 150 D HN 0.337 nan 8.370 nan 0.000 0.478 151 M N 0.389 120.292 119.600 0.506 0.000 2.628 151 M HA 0.100 4.581 4.480 0.000 0.000 0.232 151 M C 0.296 176.729 176.300 0.221 0.000 1.128 151 M CA 0.202 55.768 55.300 0.444 0.000 1.040 151 M CB 0.251 33.100 32.600 0.415 0.000 1.608 151 M HN -0.168 nan 8.290 nan 0.000 0.507 152 I N 1.671 122.357 120.570 0.194 0.000 2.308 152 I HA 0.125 4.295 4.170 0.000 0.000 0.293 152 I C -0.070 176.100 176.117 0.089 0.000 1.078 152 I CA -0.227 61.144 61.300 0.118 0.000 1.292 152 I CB 0.307 38.366 38.000 0.099 0.000 1.423 152 I HN 0.097 nan 8.210 nan 0.000 0.493 153 I N 7.290 127.894 120.570 0.056 0.000 2.293 153 I HA 0.006 4.176 4.170 0.000 0.000 0.299 153 I C 0.993 177.130 176.117 0.032 0.000 1.153 153 I CA -0.209 61.110 61.300 0.033 0.000 1.302 153 I CB -0.061 37.945 38.000 0.010 0.000 1.460 153 I HN 0.595 nan 8.210 nan 0.000 0.552 154 D N 4.908 125.330 120.400 0.036 0.000 4.269 154 D HA -0.333 4.307 4.640 0.000 0.000 0.343 154 D C 1.015 177.330 176.300 0.025 0.000 1.351 154 D CA 1.809 55.828 54.000 0.031 0.000 1.052 154 D CB -0.614 40.202 40.800 0.026 0.000 0.912 154 D HN 0.431 nan 8.370 nan 0.000 0.642 155 K N 1.765 122.177 120.400 0.019 0.000 3.559 155 K HA -0.079 4.241 4.320 0.000 0.000 0.249 155 K C -0.424 176.186 176.600 0.016 0.000 0.518 155 K CA 0.741 57.037 56.287 0.015 0.000 0.885 155 K CB -0.864 31.643 32.500 0.011 0.000 0.865 155 K HN 0.174 nan 8.250 nan 0.000 0.375 156 D N 0.115 120.526 120.400 0.020 0.000 2.782 156 D HA -0.240 4.400 4.640 0.000 0.000 0.230 156 D C -0.357 175.956 176.300 0.021 0.000 1.165 156 D CA 1.235 55.247 54.000 0.020 0.000 0.664 156 D CB -0.563 40.246 40.800 0.016 0.000 1.056 156 D HN 0.410 nan 8.370 nan 0.000 0.423 157 K N 0.219 120.632 120.400 0.022 0.000 2.206 157 K HA 0.362 4.682 4.320 0.000 0.000 0.264 157 K C 0.218 176.837 176.600 0.031 0.000 0.967 157 K CA -0.850 55.449 56.287 0.021 0.000 0.844 157 K CB 1.630 34.137 32.500 0.012 0.000 1.099 157 K HN -0.185 nan 8.250 nan 0.000 0.441 158 K N 3.139 123.560 120.400 0.034 0.000 2.143 158 K HA 0.275 4.595 4.320 0.000 0.000 0.272 158 K C 0.005 176.630 176.600 0.043 0.000 1.001 158 K CA -0.261 56.057 56.287 0.053 0.000 0.915 158 K CB 0.835 33.367 32.500 0.055 0.000 1.047 158 K HN 0.505 nan 8.250 nan 0.000 0.458 159 M N 2.809 122.443 119.600 0.056 0.000 2.249 159 M HA -0.009 4.471 4.480 0.000 0.000 0.340 159 M C -0.075 176.243 176.300 0.030 0.000 1.166 159 M CA 0.451 55.759 55.300 0.014 0.000 1.115 159 M CB 0.212 32.799 32.600 -0.022 0.000 1.606 159 M HN 0.504 nan 8.290 nan 0.000 0.448 160 N N 3.829 122.520 118.700 -0.014 0.000 2.476 160 N HA 0.443 5.184 4.740 0.000 0.000 0.257 160 N C -1.600 173.866 175.510 -0.073 0.000 0.970 160 N CA -0.240 52.801 53.050 -0.015 0.000 0.938 160 N CB 0.633 39.108 38.487 -0.020 0.000 1.144 160 N HN 0.515 nan 8.380 nan 0.000 0.500 161 I N 4.772 125.297 120.570 -0.076 0.000 2.371 161 I HA 0.143 4.313 4.170 0.000 0.000 0.282 161 I C 1.409 177.414 176.117 -0.187 0.000 1.031 161 I CA -0.514 60.644 61.300 -0.236 0.000 1.180 161 I CB 1.409 39.186 38.000 -0.371 0.000 1.336 161 I HN 0.490 nan 8.210 nan 0.000 0.467 162 L N 3.870 124.968 121.223 -0.209 0.000 2.043 162 L HA -0.115 4.225 4.340 0.000 0.000 0.212 162 L C 0.360 177.174 176.870 -0.093 0.000 1.075 162 L CA 1.972 56.712 54.840 -0.165 0.000 0.752 162 L CB 0.080 41.952 42.059 -0.311 0.000 0.891 162 L HN 0.729 nan 8.230 nan 0.000 0.432 163 D N -2.333 117.982 120.400 -0.141 0.000 2.755 163 D HA 0.356 4.996 4.640 0.000 0.000 0.277 163 D C -1.324 174.964 176.300 -0.019 0.000 1.261 163 D CA -0.416 53.587 54.000 0.006 0.000 0.759 163 D CB 1.369 42.255 40.800 0.143 0.000 1.279 163 D HN -0.121 nan 8.370 nan 0.000 0.420 164 M N 1.840 121.518 119.600 0.129 0.000 2.224 164 M HA 0.465 4.946 4.480 0.000 0.000 0.281 164 M C -1.201 175.322 176.300 0.372 0.000 1.025 164 M CA -0.479 54.968 55.300 0.245 0.000 0.954 164 M CB 2.230 34.970 32.600 0.234 0.000 1.639 164 M HN 0.160 nan 8.290 nan 0.000 0.461 165 L N 4.271 125.732 121.223 0.396 0.000 2.370 165 L HA 0.731 5.071 4.340 0.000 0.000 0.266 165 L C -2.383 174.631 176.870 0.239 0.000 1.002 165 L CA -2.005 53.021 54.840 0.310 0.000 0.818 165 L CB 2.480 44.705 42.059 0.276 0.000 1.325 165 L HN 0.353 nan 8.230 nan 0.000 0.418 166 P HA 0.264 nan 4.420 nan 0.000 0.278 166 P C -1.240 176.225 177.300 0.274 0.000 1.238 166 P CA -0.103 62.874 63.100 -0.206 0.000 0.794 166 P CB 1.106 32.457 31.700 -0.583 0.000 0.955 167 F N 1.641 121.692 119.950 0.168 0.000 2.670 167 F HA 0.332 4.859 4.527 0.000 0.000 0.332 167 F C -2.218 173.819 175.800 0.395 0.000 1.179 167 F CA -0.745 57.455 58.000 0.334 0.000 1.076 167 F CB 1.489 40.710 39.000 0.369 0.000 1.322 167 F HN 0.119 nan 8.300 nan 0.000 0.515 168 D N 4.631 124.886 120.400 -0.242 0.000 2.549 168 D HA 0.514 5.154 4.640 0.000 0.000 0.251 168 D C 0.315 176.271 176.300 -0.574 0.000 1.153 168 D CA 0.030 53.931 54.000 -0.165 0.000 0.861 168 D CB 2.191 43.289 40.800 0.498 0.000 1.207 168 D HN 0.729 nan 8.370 nan 0.000 0.543 169 A N 2.574 124.927 122.820 -0.778 0.000 2.239 169 A HA -0.026 4.294 4.320 0.000 0.000 0.209 169 A C 1.660 179.128 177.584 -0.193 0.000 1.171 169 A CA 0.762 52.548 52.037 -0.417 0.000 0.768 169 A CB -0.137 18.735 19.000 -0.212 0.000 0.790 169 A HN 0.486 nan 8.150 nan 0.000 0.478 170 S N -0.692 114.808 115.700 -0.334 0.000 2.489 170 S HA 0.167 4.637 4.470 0.000 0.000 0.228 170 S C -0.119 174.285 174.600 -0.327 0.000 0.995 170 S CA 0.177 58.127 58.200 -0.417 0.000 0.934 170 S CB -0.198 62.546 63.200 -0.760 0.000 0.771 170 S HN 0.398 nan 8.310 nan 0.000 0.522 171 F N 2.368 122.362 119.950 0.073 0.000 2.402 171 F HA 0.454 4.981 4.527 0.000 0.000 0.355 171 F C 0.757 176.595 175.800 0.063 0.000 1.123 171 F CA -2.125 55.915 58.000 0.066 0.000 1.021 171 F CB 1.083 40.119 39.000 0.059 0.000 1.160 171 F HN -0.125 nan 8.300 nan 0.000 0.451 172 D N 0.570 121.134 120.400 0.275 0.000 2.106 172 D HA -0.031 4.609 4.640 0.000 0.000 0.203 172 D C 1.147 177.430 176.300 -0.030 0.000 0.977 172 D CA 1.501 55.615 54.000 0.190 0.000 0.844 172 D CB 0.082 41.072 40.800 0.318 0.000 1.002 172 D HN 0.542 nan 8.370 nan 0.000 0.461 173 T N -3.122 111.435 114.554 0.005 0.000 2.910 173 T HA 0.638 4.988 4.350 0.000 0.000 0.287 173 T C 1.029 175.674 174.700 -0.091 0.000 1.050 173 T CA -0.253 61.794 62.100 -0.087 0.000 1.011 173 T CB 2.027 70.877 68.868 -0.030 0.000 1.195 173 T HN -0.051 nan 8.240 nan 0.000 0.540 174 A N 0.422 123.160 122.820 -0.137 0.000 2.019 174 A HA -0.049 4.271 4.320 0.000 0.000 0.219 174 A C 2.128 179.618 177.584 -0.156 0.000 1.164 174 A CA 1.439 53.362 52.037 -0.189 0.000 0.644 174 A CB -1.173 17.725 19.000 -0.170 0.000 0.805 174 A HN 0.917 nan 8.150 nan 0.000 0.449 175 N N -0.325 118.322 118.700 -0.090 0.000 2.494 175 N HA -0.104 4.637 4.740 0.000 0.000 0.182 175 N C 0.301 175.778 175.510 -0.056 0.000 1.076 175 N CA 0.823 53.835 53.050 -0.064 0.000 0.908 175 N CB -0.068 38.403 38.487 -0.026 0.000 0.967 175 N HN 0.436 nan 8.380 nan 0.000 0.449 176 D N 0.413 120.784 120.400 -0.047 0.000 2.348 176 D HA 0.071 4.711 4.640 0.000 0.000 0.211 176 D C 0.456 176.695 176.300 -0.102 0.000 0.998 176 D CA 0.128 54.141 54.000 0.021 0.000 0.873 176 D CB 0.746 41.646 40.800 0.166 0.000 0.925 176 D HN 0.342 nan 8.370 nan 0.000 0.524 177 I N 3.065 123.417 120.570 -0.363 0.000 2.494 177 I HA -0.031 4.140 4.170 0.000 0.000 0.289 177 I C 0.333 176.262 176.117 -0.313 0.000 1.106 177 I CA -0.457 60.441 61.300 -0.670 0.000 1.369 177 I CB 0.204 37.808 38.000 -0.660 0.000 1.410 177 I HN -0.084 nan 8.210 nan 0.000 0.523 178 D N 4.031 124.304 120.400 -0.211 0.000 2.362 178 D HA 0.028 4.668 4.640 0.000 0.000 0.242 178 D C 0.843 177.082 176.300 -0.101 0.000 1.132 178 D CA -0.538 53.410 54.000 -0.086 0.000 0.907 178 D CB 0.863 41.662 40.800 -0.002 0.000 1.195 178 D HN 0.575 nan 8.370 nan 0.000 0.429 179 E N 0.614 120.777 120.200 -0.062 0.000 2.097 179 E HA -0.312 4.038 4.350 0.000 0.000 0.196 179 E C 1.574 178.145 176.600 -0.049 0.000 1.000 179 E CA 1.141 57.510 56.400 -0.052 0.000 0.804 179 E CB -0.180 29.501 29.700 -0.032 0.000 0.740 179 E HN 0.733 nan 8.360 nan 0.000 0.454 180 E N 0.492 120.668 120.200 -0.040 0.000 2.017 180 E HA -0.222 4.128 4.350 0.000 0.000 0.193 180 E C 2.344 178.906 176.600 -0.062 0.000 0.997 180 E CA 1.844 58.223 56.400 -0.035 0.000 0.804 180 E CB -0.082 29.607 29.700 -0.019 0.000 0.757 180 E HN 0.278 nan 8.360 nan 0.000 0.448 181 T N -0.077 114.414 114.554 -0.104 0.000 2.867 181 T HA -0.154 4.196 4.350 0.000 0.000 0.268 181 T C 1.902 176.471 174.700 -0.220 0.000 1.057 181 T CA 1.583 63.543 62.100 -0.233 0.000 1.136 181 T CB -0.193 68.495 68.868 -0.300 0.000 0.874 181 T HN 0.076 nan 8.240 nan 0.000 0.466 182 K N 0.376 120.695 120.400 -0.136 0.000 2.113 182 K HA -0.124 4.196 4.320 0.000 0.000 0.208 182 K C 1.677 178.288 176.600 0.018 0.000 1.047 182 K CA 1.653 57.918 56.287 -0.037 0.000 0.928 182 K CB -0.135 32.327 32.500 -0.064 0.000 0.716 182 K HN 0.379 nan 8.250 nan 0.000 0.446 183 N N 0.972 119.669 118.700 -0.004 0.000 2.353 183 N HA -0.075 4.666 4.740 0.000 0.000 0.185 183 N C 0.160 175.688 175.510 0.030 0.000 1.098 183 N CA 0.105 53.164 53.050 0.016 0.000 0.872 183 N CB -0.331 38.158 38.487 0.003 0.000 0.970 183 N HN 0.233 nan 8.380 nan 0.000 0.467 184 N N 1.613 120.331 118.700 0.030 0.000 2.395 184 N HA -0.110 4.630 4.740 0.000 0.000 0.246 184 N C 1.312 176.873 175.510 0.086 0.000 1.246 184 N CA -0.004 53.079 53.050 0.055 0.000 0.879 184 N CB 0.830 39.353 38.487 0.059 0.000 1.098 184 N HN -0.146 nan 8.380 nan 0.000 0.444 185 K N 2.282 122.715 120.400 0.056 0.000 2.059 185 K HA -0.199 4.121 4.320 0.000 0.000 0.212 185 K C 1.294 177.914 176.600 0.034 0.000 1.050 185 K CA 1.772 58.082 56.287 0.038 0.000 0.927 185 K CB 0.024 32.535 32.500 0.020 0.000 0.714 185 K HN 0.530 nan 8.250 nan 0.000 0.447 186 R N -0.948 119.578 120.500 0.044 0.000 2.119 186 R HA -0.041 4.299 4.340 0.000 0.000 0.222 186 R C 2.040 178.243 176.300 -0.162 0.000 1.088 186 R CA 1.354 57.413 56.100 -0.068 0.000 0.984 186 R CB -0.528 29.675 30.300 -0.162 0.000 0.884 186 R HN 0.393 nan 8.270 nan 0.000 0.447 187 Y N 0.384 120.602 120.300 -0.136 0.000 2.509 187 Y HA 0.167 4.718 4.550 0.000 0.000 0.270 187 Y C 2.069 177.922 175.900 -0.079 0.000 1.103 187 Y CA -0.264 57.717 58.100 -0.198 0.000 1.278 187 Y CB -0.388 37.953 38.460 -0.198 0.000 1.087 187 Y HN 0.124 nan 8.280 nan 0.000 0.542 188 N N 1.044 119.814 118.700 0.116 0.000 2.149 188 N HA -0.199 4.542 4.740 0.000 0.000 0.188 188 N C 1.703 177.257 175.510 0.073 0.000 1.019 188 N CA 2.025 55.129 53.050 0.090 0.000 0.857 188 N CB -0.045 38.479 38.487 0.061 0.000 0.997 188 N HN 0.445 nan 8.380 nan 0.000 0.426 189 M N -0.233 119.395 119.600 0.047 0.000 2.288 189 M HA 0.126 4.606 4.480 0.000 0.000 0.266 189 M C 0.729 177.060 176.300 0.051 0.000 1.072 189 M CA 0.738 56.065 55.300 0.046 0.000 1.132 189 M CB -0.230 32.395 32.600 0.041 0.000 1.386 189 M HN -0.136 nan 8.290 nan 0.000 0.432 190 L N 1.743 122.979 121.223 0.021 0.000 2.456 190 L HA 0.389 4.729 4.340 0.000 0.000 0.257 190 L C 0.021 177.018 176.870 0.210 0.000 1.162 190 L CA -0.624 54.228 54.840 0.021 0.000 0.808 190 L CB 0.704 42.646 42.059 -0.194 0.000 1.136 190 L HN 0.340 nan 8.230 nan 0.000 0.466 191 Q N -0.463 119.492 119.800 0.258 0.000 2.707 191 Q HA 0.366 4.706 4.340 0.000 0.000 0.307 191 Q C -1.100 175.017 176.000 0.196 0.000 0.934 191 Q CA -1.124 54.834 55.803 0.258 0.000 0.753 191 Q CB 1.190 29.989 28.738 0.102 0.000 1.478 191 Q HN 0.512 nan 8.270 nan 0.000 0.458 192 N N 0.102 118.801 118.700 -0.002 0.000 2.688 192 N HA -0.216 4.524 4.740 0.000 0.000 0.258 192 N C -0.635 174.931 175.510 0.094 0.000 1.016 192 N CA 1.581 54.618 53.050 -0.021 0.000 0.747 192 N CB -1.201 37.295 38.487 0.016 0.000 0.895 192 N HN 0.763 nan 8.380 nan 0.000 0.543 193 Y N -2.703 117.660 120.300 0.105 0.000 2.500 193 Y HA 0.222 4.772 4.550 0.000 0.000 0.246 193 Y C 1.341 177.393 175.900 0.253 0.000 1.146 193 Y CA -0.126 58.089 58.100 0.192 0.000 1.230 193 Y CB -0.271 38.279 38.460 0.150 0.000 1.214 193 Y HN 0.092 nan 8.280 nan 0.000 0.526 194 T N -1.266 113.279 114.554 -0.015 0.000 2.748 194 T HA 0.162 4.512 4.350 0.000 0.000 0.304 194 T C 1.266 176.089 174.700 0.205 0.000 1.041 194 T CA -0.195 61.957 62.100 0.087 0.000 1.033 194 T CB 0.961 69.786 68.868 -0.072 0.000 0.995 194 T HN 0.319 nan 8.240 nan 0.000 0.536 195 I N 0.322 121.016 120.570 0.206 0.000 2.202 195 I HA -0.088 4.082 4.170 0.000 0.000 0.242 195 I C 2.909 179.013 176.117 -0.023 0.000 1.091 195 I CA 1.761 63.254 61.300 0.322 0.000 1.368 195 I CB -0.447 37.756 38.000 0.339 0.000 1.058 195 I HN 0.915 nan 8.210 nan 0.000 0.410 196 E N 1.277 121.206 120.200 -0.451 0.000 2.058 196 E HA -0.276 4.074 4.350 0.000 0.000 0.194 196 E C 1.658 178.094 176.600 -0.273 0.000 0.997 196 E CA 1.864 57.869 56.400 -0.659 0.000 0.801 196 E CB 0.036 29.244 29.700 -0.819 0.000 0.746 196 E HN 0.400 nan 8.360 nan 0.000 0.450 197 D N 0.356 120.652 120.400 -0.173 0.000 2.144 197 D HA -0.162 4.478 4.640 0.000 0.000 0.199 197 D C 2.148 178.400 176.300 -0.080 0.000 0.984 197 D CA 1.760 55.694 54.000 -0.110 0.000 0.834 197 D CB -0.285 40.454 40.800 -0.102 0.000 0.955 197 D HN 0.361 nan 8.370 nan 0.000 0.465 198 V N -0.887 119.010 119.914 -0.029 0.000 2.719 198 V HA 0.060 4.180 4.120 0.000 0.000 0.252 198 V C 2.346 178.275 176.094 -0.274 0.000 1.065 198 V CA 1.231 63.495 62.300 -0.059 0.000 1.086 198 V CB -0.827 31.019 31.823 0.040 0.000 0.700 198 V HN 0.099 nan 8.190 nan 0.000 0.467 199 A N 1.797 124.356 122.820 -0.434 0.000 1.851 199 A HA -0.293 4.027 4.320 0.000 0.000 0.216 199 A C 2.067 179.442 177.584 -0.347 0.000 1.195 199 A CA 2.646 54.232 52.037 -0.751 0.000 0.622 199 A CB -1.279 17.305 19.000 -0.694 0.000 0.831 199 A HN 0.700 nan 8.150 nan 0.000 0.444 200 N N -0.261 118.326 118.700 -0.188 0.000 2.069 200 N HA -0.130 4.610 4.740 0.000 0.000 0.191 200 N C 1.817 177.296 175.510 -0.052 0.000 1.031 200 N CA 1.236 54.246 53.050 -0.066 0.000 0.852 200 N CB -0.274 38.180 38.487 -0.054 0.000 1.018 200 N HN 0.437 nan 8.380 nan 0.000 0.423 201 L N 1.254 122.435 121.223 -0.071 0.000 1.971 201 L HA -0.236 4.104 4.340 0.000 0.000 0.215 201 L C 2.169 179.023 176.870 -0.026 0.000 1.072 201 L CA 1.571 56.382 54.840 -0.047 0.000 0.758 201 L CB -0.392 41.654 42.059 -0.022 0.000 0.889 201 L HN 0.274 nan 8.230 nan 0.000 0.433 202 I N -1.008 119.550 120.570 -0.020 0.000 2.208 202 I HA -0.378 3.792 4.170 0.000 0.000 0.245 202 I C 2.490 178.689 176.117 0.136 0.000 1.097 202 I CA 1.427 62.783 61.300 0.094 0.000 1.363 202 I CB -0.419 37.569 38.000 -0.020 0.000 1.051 202 I HN 0.402 nan 8.210 nan 0.000 0.413 203 H N 0.781 119.810 119.070 -0.068 0.000 2.491 203 H HA -0.128 4.428 4.556 0.000 0.000 0.290 203 H C 2.127 177.427 175.328 -0.046 0.000 1.050 203 H CA 1.630 57.648 56.048 -0.050 0.000 1.309 203 H CB 0.077 29.787 29.762 -0.087 0.000 1.392 203 H HN 0.390 nan 8.280 nan 0.000 0.554 204 Q N -0.225 119.483 119.800 -0.153 0.000 2.089 204 Q HA -0.008 4.332 4.340 0.000 0.000 0.195 204 Q C 2.149 178.010 176.000 -0.231 0.000 0.963 204 Q CA 0.937 56.604 55.803 -0.228 0.000 0.834 204 Q CB 0.260 28.899 28.738 -0.166 0.000 0.906 204 Q HN 0.384 nan 8.270 nan 0.000 0.452 205 K N -0.350 119.879 120.400 -0.284 0.000 2.097 205 K HA -0.117 4.203 4.320 0.000 0.000 0.205 205 K C 0.787 177.023 176.600 -0.607 0.000 1.050 205 K CA 1.263 57.192 56.287 -0.596 0.000 0.938 205 K CB 0.187 32.046 32.500 -1.069 0.000 0.718 205 K HN 0.263 nan 8.250 nan 0.000 0.442 206 Y N -0.756 119.538 120.300 -0.010 0.000 2.563 206 Y HA 0.266 4.816 4.550 0.000 0.000 0.250 206 Y C 0.792 176.715 175.900 0.039 0.000 1.126 206 Y CA -0.127 57.982 58.100 0.015 0.000 1.231 206 Y CB 1.078 39.554 38.460 0.028 0.000 1.288 206 Y HN 0.165 nan 8.280 nan 0.000 0.537 207 G N 1.449 110.348 108.800 0.166 0.000 2.782 207 G HA2 -0.242 3.718 3.960 0.000 0.000 0.228 207 G HA3 -0.242 3.718 3.960 0.000 0.000 0.228 207 G C -0.467 174.612 174.900 0.299 0.000 1.372 207 G CA -0.855 44.384 45.100 0.232 0.000 0.862 207 G HN 0.147 nan 8.290 nan 0.000 0.547 208 K N -0.091 120.445 120.400 0.226 0.000 2.469 208 K HA 0.302 4.622 4.320 0.000 0.000 0.274 208 K C 1.113 177.770 176.600 0.094 0.000 0.983 208 K CA 1.037 57.377 56.287 0.089 0.000 0.974 208 K CB 0.277 32.799 32.500 0.038 0.000 0.913 208 K HN 0.648 nan 8.250 nan 0.000 0.493 209 I N -1.129 119.489 120.570 0.080 0.000 3.573 209 I HA 0.362 4.532 4.170 0.000 0.000 0.285 209 I C 0.291 176.450 176.117 0.071 0.000 1.203 209 I CA -0.856 60.496 61.300 0.087 0.000 1.033 209 I CB 1.481 39.554 38.000 0.122 0.000 1.348 209 I HN 0.572 nan 8.210 nan 0.000 0.525 210 N N -0.352 118.386 118.700 0.063 0.000 2.036 210 N HA 0.322 5.062 4.740 0.000 0.000 0.228 210 N C -0.792 174.741 175.510 0.038 0.000 1.368 210 N CA -0.243 52.836 53.050 0.047 0.000 0.846 210 N CB 0.401 38.909 38.487 0.034 0.000 1.145 210 N HN 0.630 nan 8.380 nan 0.000 0.502 211 M N 0.920 120.547 119.600 0.044 0.000 2.386 211 M HA 0.486 4.966 4.480 0.000 0.000 0.293 211 M C -1.966 174.351 176.300 0.028 0.000 1.120 211 M CA -0.893 54.420 55.300 0.022 0.000 0.909 211 M CB 3.021 35.625 32.600 0.006 0.000 1.661 211 M HN 0.043 nan 8.290 nan 0.000 0.452 212 L N 3.482 124.696 121.223 -0.014 0.000 2.436 212 L HA 0.819 5.160 4.340 0.000 0.000 0.268 212 L C -1.791 175.015 176.870 -0.106 0.000 0.974 212 L CA -0.536 54.264 54.840 -0.067 0.000 0.826 212 L CB 2.251 44.257 42.059 -0.088 0.000 1.291 212 L HN 0.522 nan 8.230 nan 0.000 0.406 213 V N 4.417 124.224 119.914 -0.179 0.000 2.531 213 V HA 0.418 4.538 4.120 0.000 0.000 0.301 213 V C -0.915 175.062 176.094 -0.195 0.000 1.034 213 V CA -0.610 61.593 62.300 -0.161 0.000 0.865 213 V CB 1.584 33.309 31.823 -0.164 0.000 0.995 213 V HN 0.788 nan 8.190 nan 0.000 0.424 214 H N 3.581 122.536 119.070 -0.192 0.000 2.581 214 H HA 0.474 5.030 4.556 0.000 0.000 0.308 214 H C -0.554 174.696 175.328 -0.130 0.000 1.040 214 H CA -0.021 55.931 56.048 -0.161 0.000 1.231 214 H CB 1.710 31.404 29.762 -0.112 0.000 1.396 214 H HN 0.602 nan 8.280 nan 0.000 0.467 215 S N 6.895 122.439 115.700 -0.260 0.000 2.327 215 S HA 0.315 4.785 4.470 0.000 0.000 0.203 215 S C -1.276 173.195 174.600 -0.215 0.000 1.326 215 S CA -0.684 57.427 58.200 -0.148 0.000 1.248 215 S CB -1.007 62.114 63.200 -0.130 0.000 1.199 215 S HN 0.613 nan 8.310 nan 0.000 0.422 216 L N -0.170 120.860 121.223 -0.321 0.000 2.434 216 L HA 1.122 5.462 4.340 0.000 0.000 0.260 216 L C -0.806 175.962 176.870 -0.170 0.000 0.983 216 L CA -0.826 53.829 54.840 -0.307 0.000 0.820 216 L CB 1.413 43.214 42.059 -0.429 0.000 1.361 216 L HN 0.145 nan 8.230 nan 0.000 0.410 217 A N 1.447 124.165 122.820 -0.170 0.000 2.610 217 A HA 0.926 5.246 4.320 0.000 0.000 0.291 217 A C -1.515 175.948 177.584 -0.201 0.000 1.086 217 A CA -0.486 51.482 52.037 -0.116 0.000 0.677 217 A CB 1.858 20.835 19.000 -0.038 0.000 1.278 217 A HN 0.784 nan 8.150 nan 0.000 0.414 218 N N -1.343 117.252 118.700 -0.176 0.000 3.049 218 N HA 0.714 5.454 4.740 0.000 0.000 0.244 218 N C -1.609 173.820 175.510 -0.134 0.000 1.203 218 N CA 0.522 53.461 53.050 -0.185 0.000 0.945 218 N CB 2.147 40.464 38.487 -0.283 0.000 1.616 218 N HN 1.776 nan 8.380 nan 0.000 0.505 219 A N 1.717 124.474 122.820 -0.104 0.000 2.511 219 A HA 0.313 4.634 4.320 0.000 0.000 0.292 219 A C 0.417 177.969 177.584 -0.053 0.000 1.045 219 A CA -0.492 51.492 52.037 -0.089 0.000 0.870 219 A CB 0.753 19.676 19.000 -0.129 0.000 1.361 219 A HN 0.632 nan 8.150 nan 0.000 0.396 220 K N 0.752 121.137 120.400 -0.024 0.000 2.152 220 K HA -0.134 4.186 4.320 0.000 0.000 0.206 220 K C 0.399 176.997 176.600 -0.004 0.000 1.048 220 K CA 1.819 58.106 56.287 0.001 0.000 0.933 220 K CB 0.179 32.687 32.500 0.014 0.000 0.721 220 K HN 0.780 nan 8.250 nan 0.000 0.447 221 E N 0.514 120.706 120.200 -0.014 0.000 2.815 221 E HA 0.003 4.353 4.350 0.000 0.000 0.211 221 E C 0.739 177.323 176.600 -0.027 0.000 1.004 221 E CA -0.139 56.256 56.400 -0.008 0.000 1.173 221 E CB 0.919 30.625 29.700 0.011 0.000 1.163 221 E HN -0.005 nan 8.360 nan 0.000 0.449 222 V N 0.803 120.684 119.914 -0.054 0.000 2.490 222 V HA -0.309 3.811 4.120 0.000 0.000 0.250 222 V C 1.826 177.888 176.094 -0.053 0.000 1.061 222 V CA 2.005 64.249 62.300 -0.093 0.000 1.064 222 V CB -0.060 31.682 31.823 -0.134 0.000 0.670 222 V HN 0.381 nan 8.190 nan 0.000 0.461 223 Q N -0.254 119.530 119.800 -0.026 0.000 2.291 223 Q HA -0.060 4.280 4.340 0.000 0.000 0.205 223 Q C 0.715 176.717 176.000 0.003 0.000 0.970 223 Q CA 0.832 56.631 55.803 -0.007 0.000 0.876 223 Q CB 0.033 28.771 28.738 -0.000 0.000 0.935 223 Q HN 0.580 nan 8.270 nan 0.000 0.455 224 K N 1.889 122.291 120.400 0.003 0.000 2.118 224 K HA 0.086 4.406 4.320 0.000 0.000 0.267 224 K C -0.662 175.949 176.600 0.019 0.000 0.991 224 K CA -0.604 55.691 56.287 0.013 0.000 0.916 224 K CB 0.888 33.397 32.500 0.016 0.000 1.041 224 K HN 0.022 nan 8.250 nan 0.000 0.455 225 D N 1.118 121.534 120.400 0.026 0.000 2.354 225 D HA -0.010 4.630 4.640 0.000 0.000 0.247 225 D C 1.154 177.480 176.300 0.043 0.000 1.138 225 D CA -0.525 53.497 54.000 0.036 0.000 0.958 225 D CB 0.655 41.477 40.800 0.036 0.000 1.144 225 D HN 0.276 nan 8.370 nan 0.000 0.458 226 L N 0.089 121.346 121.223 0.057 0.000 1.978 226 L HA -0.227 4.114 4.340 0.000 0.000 0.218 226 L C 2.361 179.257 176.870 0.043 0.000 1.075 226 L CA 1.460 56.344 54.840 0.073 0.000 0.767 226 L CB -0.402 41.708 42.059 0.085 0.000 0.890 226 L HN 0.569 nan 8.230 nan 0.000 0.434 227 L N -0.380 120.858 121.223 0.026 0.000 2.089 227 L HA -0.314 4.026 4.340 0.000 0.000 0.213 227 L C 1.539 178.411 176.870 0.005 0.000 1.079 227 L CA 2.056 56.901 54.840 0.008 0.000 0.758 227 L CB -0.362 41.702 42.059 0.008 0.000 0.891 227 L HN 0.471 nan 8.230 nan 0.000 0.433 228 N N -2.000 116.709 118.700 0.015 0.000 2.280 228 N HA 0.009 4.750 4.740 0.000 0.000 0.192 228 N C -0.035 175.486 175.510 0.019 0.000 1.109 228 N CA -0.145 52.913 53.050 0.013 0.000 0.855 228 N CB 0.447 38.942 38.487 0.014 0.000 0.974 228 N HN 0.118 nan 8.380 nan 0.000 0.482 229 T N 0.600 115.173 114.554 0.032 0.000 2.901 229 T HA 0.134 4.484 4.350 0.000 0.000 0.301 229 T C 0.666 175.387 174.700 0.035 0.000 1.012 229 T CA -0.372 61.758 62.100 0.050 0.000 1.135 229 T CB 0.917 69.849 68.868 0.105 0.000 0.936 229 T HN 0.170 nan 8.240 nan 0.000 0.539 230 S N 3.058 118.782 115.700 0.039 0.000 2.632 230 S HA 0.314 4.784 4.470 0.000 0.000 0.267 230 S C 1.385 176.014 174.600 0.047 0.000 1.276 230 S CA -0.927 57.289 58.200 0.026 0.000 0.998 230 S CB 1.099 64.314 63.200 0.025 0.000 0.953 230 S HN 0.769 nan 8.310 nan 0.000 0.547 231 R N 1.273 121.785 120.500 0.020 0.000 2.115 231 R HA -0.188 4.152 4.340 0.000 0.000 0.239 231 R C 2.330 178.683 176.300 0.089 0.000 1.133 231 R CA 2.155 58.275 56.100 0.033 0.000 0.935 231 R CB -0.575 29.728 30.300 0.006 0.000 0.853 231 R HN 0.851 nan 8.270 nan 0.000 0.433 232 K N -0.921 119.514 120.400 0.058 0.000 2.034 232 K HA -0.187 4.133 4.320 0.000 0.000 0.214 232 K C 1.977 178.616 176.600 0.064 0.000 1.051 232 K CA 2.027 58.346 56.287 0.053 0.000 0.931 232 K CB -0.537 31.984 32.500 0.035 0.000 0.715 232 K HN 0.445 nan 8.250 nan 0.000 0.446 233 G N -0.352 108.489 108.800 0.069 0.000 2.418 233 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 233 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 233 G C 1.411 176.357 174.900 0.077 0.000 1.158 233 G CA 0.932 46.067 45.100 0.058 0.000 0.771 233 G HN 0.463 nan 8.290 nan 0.000 0.545 234 Y N 1.015 121.308 120.300 -0.011 0.000 2.128 234 Y HA -0.110 4.440 4.550 0.000 0.000 0.284 234 Y C 2.631 178.526 175.900 -0.008 0.000 1.154 234 Y CA 1.587 59.681 58.100 -0.010 0.000 1.149 234 Y CB -0.153 38.304 38.460 -0.005 0.000 0.976 234 Y HN 0.098 nan 8.280 nan 0.000 0.505 235 L N -0.248 121.073 121.223 0.163 0.000 2.141 235 L HA -0.189 4.151 4.340 0.000 0.000 0.209 235 L C 2.122 178.987 176.870 -0.008 0.000 1.094 235 L CA 1.618 56.502 54.840 0.073 0.000 0.763 235 L CB -0.639 41.474 42.059 0.090 0.000 0.908 235 L HN 0.272 nan 8.230 nan 0.000 0.437 236 D N 0.304 120.702 120.400 -0.004 0.000 2.104 236 D HA -0.219 4.421 4.640 0.000 0.000 0.194 236 D C 2.170 178.430 176.300 -0.066 0.000 0.994 236 D CA 1.537 55.520 54.000 -0.028 0.000 0.830 236 D CB 0.153 40.944 40.800 -0.014 0.000 0.959 236 D HN 0.250 nan 8.370 nan 0.000 0.452 237 A N -0.409 122.348 122.820 -0.104 0.000 1.902 237 A HA -0.096 4.224 4.320 0.000 0.000 0.217 237 A C 2.280 179.780 177.584 -0.141 0.000 1.181 237 A CA 1.215 53.165 52.037 -0.144 0.000 0.623 237 A CB -0.788 18.090 19.000 -0.203 0.000 0.818 237 A HN 0.343 nan 8.150 nan 0.000 0.443 238 L N -1.080 120.041 121.223 -0.170 0.000 2.044 238 L HA -0.094 4.246 4.340 0.000 0.000 0.205 238 L C 2.836 179.702 176.870 -0.007 0.000 1.075 238 L CA 1.604 56.379 54.840 -0.108 0.000 0.747 238 L CB -0.548 41.431 42.059 -0.133 0.000 0.903 238 L HN 0.402 nan 8.230 nan 0.000 0.435 239 S N -0.389 115.308 115.700 -0.004 0.000 2.377 239 S HA -0.286 4.184 4.470 0.000 0.000 0.224 239 S C 2.128 176.761 174.600 0.054 0.000 1.042 239 S CA 1.890 60.115 58.200 0.041 0.000 1.086 239 S CB -0.093 63.102 63.200 -0.008 0.000 0.995 239 S HN 0.194 nan 8.310 nan 0.000 0.428 240 K N 0.778 121.166 120.400 -0.020 0.000 2.155 240 K HA 0.179 4.500 4.320 0.000 0.000 0.203 240 K C 2.230 178.817 176.600 -0.023 0.000 1.052 240 K CA 1.383 57.633 56.287 -0.063 0.000 0.948 240 K CB -0.244 32.179 32.500 -0.129 0.000 0.728 240 K HN 0.308 nan 8.250 nan 0.000 0.448 241 S N -1.151 114.547 115.700 -0.003 0.000 2.514 241 S HA 0.134 4.604 4.470 0.000 0.000 0.223 241 S C 1.479 176.109 174.600 0.050 0.000 1.046 241 S CA 0.206 58.429 58.200 0.038 0.000 0.914 241 S CB 0.536 63.730 63.200 -0.010 0.000 0.807 241 S HN 0.122 nan 8.310 nan 0.000 0.497 242 S N 0.215 115.930 115.700 0.025 0.000 2.811 242 S HA 0.195 4.665 4.470 0.000 0.000 0.237 242 S C 1.447 176.058 174.600 0.018 0.000 1.038 242 S CA -0.157 58.040 58.200 -0.006 0.000 0.881 242 S CB -0.655 62.545 63.200 0.000 0.000 0.815 242 S HN 0.452 nan 8.310 nan 0.000 0.582 243 Y N 3.946 124.242 120.300 -0.005 0.000 2.207 243 Y HA -0.233 4.318 4.550 0.000 0.000 0.287 243 Y C 2.649 178.584 175.900 0.058 0.000 1.156 243 Y CA 1.548 59.661 58.100 0.022 0.000 1.182 243 Y CB -0.639 37.838 38.460 0.027 0.000 0.979 243 Y HN 0.388 nan 8.280 nan 0.000 0.521 244 S N -0.156 115.597 115.700 0.088 0.000 2.387 244 S HA -0.278 4.192 4.470 0.000 0.000 0.230 244 S C 1.982 176.625 174.600 0.072 0.000 1.035 244 S CA 1.483 59.752 58.200 0.114 0.000 1.014 244 S CB -1.208 62.105 63.200 0.189 0.000 0.836 244 S HN 0.497 nan 8.310 nan 0.000 0.466 245 L N 1.513 122.705 121.223 -0.051 0.000 2.017 245 L HA 0.108 4.449 4.340 0.000 0.000 0.208 245 L C 2.300 179.066 176.870 -0.173 0.000 1.073 245 L CA 1.569 56.292 54.840 -0.195 0.000 0.745 245 L CB -0.547 41.224 42.059 -0.481 0.000 0.894 245 L HN 0.349 nan 8.230 nan 0.000 0.432 246 I N -1.220 119.179 120.570 -0.285 0.000 2.226 246 I HA -0.295 3.875 4.170 0.000 0.000 0.245 246 I C 2.648 178.580 176.117 -0.309 0.000 1.100 246 I CA 1.592 62.709 61.300 -0.305 0.000 1.374 246 I CB -0.478 37.285 38.000 -0.396 0.000 1.057 246 I HN 0.343 nan 8.210 nan 0.000 0.413 247 S N 0.681 116.101 115.700 -0.466 0.000 2.406 247 S HA -0.079 4.391 4.470 0.000 0.000 0.228 247 S C 2.081 176.781 174.600 0.166 0.000 1.020 247 S CA 0.785 58.895 58.200 -0.150 0.000 0.965 247 S CB -0.192 62.966 63.200 -0.071 0.000 0.798 247 S HN 0.336 nan 8.310 nan 0.000 0.488 248 L N 0.754 122.070 121.223 0.155 0.000 2.042 248 L HA -0.167 4.173 4.340 0.000 0.000 0.210 248 L C 2.491 179.508 176.870 0.246 0.000 1.076 248 L CA 1.567 56.570 54.840 0.272 0.000 0.749 248 L CB -0.684 41.470 42.059 0.157 0.000 0.893 248 L HN 0.499 nan 8.230 nan 0.000 0.432 249 C N -0.599 118.746 119.300 0.075 0.000 2.462 249 C HA -0.174 4.286 4.460 0.000 0.000 0.278 249 C C 2.789 177.766 174.990 -0.023 0.000 1.253 249 C CA 0.700 59.725 59.018 0.012 0.000 1.713 249 C CB -0.628 27.076 27.740 -0.061 0.000 2.049 249 C HN 0.446 nan 8.230 nan 0.000 0.477 250 K N -0.531 119.822 120.400 -0.078 0.000 2.074 250 K HA -0.209 4.111 4.320 0.000 0.000 0.209 250 K C 1.745 178.194 176.600 -0.250 0.000 1.048 250 K CA 2.034 58.187 56.287 -0.223 0.000 0.926 250 K CB -0.246 32.042 32.500 -0.353 0.000 0.713 250 K HN 0.621 nan 8.250 nan 0.000 0.444 251 Y N -1.287 119.045 120.300 0.053 0.000 2.301 251 Y HA -0.008 4.542 4.550 0.000 0.000 0.295 251 Y C 1.869 177.735 175.900 -0.057 0.000 1.119 251 Y CA 0.729 58.837 58.100 0.012 0.000 1.162 251 Y CB -0.156 38.330 38.460 0.042 0.000 1.046 251 Y HN -0.023 nan 8.280 nan 0.000 0.538 252 F N -1.668 118.325 119.950 0.073 0.000 2.502 252 F HA -0.104 4.423 4.527 0.000 0.000 0.298 252 F C 2.225 177.976 175.800 -0.083 0.000 1.111 252 F CA 0.516 58.514 58.000 -0.004 0.000 1.445 252 F CB -0.270 38.741 39.000 0.019 0.000 1.081 252 F HN -0.187 nan 8.300 nan 0.000 0.558 253 V N 0.368 120.279 119.914 -0.005 0.000 2.720 253 V HA -0.294 3.826 4.120 0.000 0.000 0.256 253 V C 1.222 177.210 176.094 -0.178 0.000 1.082 253 V CA 2.062 64.236 62.300 -0.210 0.000 1.101 253 V CB -0.567 30.938 31.823 -0.531 0.000 0.693 253 V HN 0.374 nan 8.190 nan 0.000 0.479 254 N N -0.159 118.468 118.700 -0.122 0.000 2.412 254 N HA 0.133 4.873 4.740 0.000 0.000 0.184 254 N C 1.228 176.628 175.510 -0.184 0.000 1.101 254 N CA 0.778 53.770 53.050 -0.097 0.000 0.881 254 N CB 0.153 38.598 38.487 -0.070 0.000 0.969 254 N HN 0.704 nan 8.380 nan 0.000 0.459 255 I N -2.985 117.462 120.570 -0.206 0.000 3.927 255 I HA 0.348 4.519 4.170 0.000 0.000 0.332 255 I C -0.440 175.612 176.117 -0.108 0.000 1.485 255 I CA -0.212 60.912 61.300 -0.294 0.000 1.131 255 I CB 0.145 37.940 38.000 -0.341 0.000 1.092 255 I HN -0.137 nan 8.210 nan 0.000 0.410 256 M N 1.641 121.215 119.600 -0.043 0.000 2.436 256 M HA 0.493 4.973 4.480 0.000 0.000 0.331 256 M C -0.320 175.992 176.300 0.020 0.000 1.135 256 M CA -0.560 54.749 55.300 0.015 0.000 0.987 256 M CB 2.182 34.805 32.600 0.038 0.000 1.687 256 M HN 0.017 nan 8.290 nan 0.000 0.445 257 K N 2.434 122.853 120.400 0.032 0.000 2.219 257 K HA 0.322 4.642 4.320 0.000 0.000 0.258 257 K C -2.342 174.287 176.600 0.048 0.000 1.008 257 K CA -1.424 54.886 56.287 0.037 0.000 0.928 257 K CB -0.142 32.379 32.500 0.036 0.000 0.983 257 K HN 0.313 nan 8.250 nan 0.000 0.484 258 P HA -0.081 nan 4.420 nan 0.000 0.268 258 P C -0.557 176.768 177.300 0.041 0.000 1.208 258 P CA 0.391 63.526 63.100 0.058 0.000 0.777 258 P CB 0.592 32.318 31.700 0.043 0.000 0.875 259 Q N -2.417 117.407 119.800 0.039 0.000 2.360 259 Q HA -0.116 4.225 4.340 0.000 0.000 0.192 259 Q C 0.052 176.066 176.000 0.024 0.000 0.615 259 Q CA 0.803 56.622 55.803 0.027 0.000 1.355 259 Q CB -2.058 26.693 28.738 0.020 0.000 1.324 259 Q HN 0.508 nan 8.270 nan 0.000 0.885 260 S N -0.044 115.673 115.700 0.029 0.000 2.596 260 S HA 0.430 4.900 4.470 0.000 0.000 0.260 260 S C 0.049 174.658 174.600 0.015 0.000 1.336 260 S CA -0.062 58.152 58.200 0.023 0.000 0.993 260 S CB 1.732 64.950 63.200 0.030 0.000 0.923 260 S HN 0.297 nan 8.310 nan 0.000 0.567 261 S N 0.067 115.772 115.700 0.007 0.000 2.541 261 S HA 0.698 5.168 4.470 0.000 0.000 0.280 261 S C -1.247 173.345 174.600 -0.013 0.000 1.112 261 S CA -0.765 57.432 58.200 -0.003 0.000 0.925 261 S CB 0.331 63.527 63.200 -0.006 0.000 1.067 261 S HN 0.547 nan 8.310 nan 0.000 0.479 262 I N 4.907 125.464 120.570 -0.022 0.000 2.545 262 I HA 0.605 4.775 4.170 0.000 0.000 0.292 262 I C -0.624 175.467 176.117 -0.042 0.000 1.040 262 I CA -0.999 60.280 61.300 -0.036 0.000 1.068 262 I CB 1.944 39.920 38.000 -0.040 0.000 1.251 262 I HN 0.716 nan 8.210 nan 0.000 0.424 263 I N 2.174 122.715 120.570 -0.048 0.000 2.865 263 I HA 0.811 4.981 4.170 0.000 0.000 0.302 263 I C -0.382 175.712 176.117 -0.038 0.000 1.140 263 I CA -0.335 60.936 61.300 -0.049 0.000 1.021 263 I CB 2.383 40.352 38.000 -0.051 0.000 1.233 263 I HN 0.601 nan 8.210 nan 0.000 0.427 264 S N 4.854 120.527 115.700 -0.045 0.000 2.709 264 S HA 0.741 5.211 4.470 0.000 0.000 0.302 264 S C -1.002 173.588 174.600 -0.016 0.000 1.127 264 S CA -0.889 57.305 58.200 -0.010 0.000 0.905 264 S CB 1.849 64.969 63.200 -0.133 0.000 1.151 264 S HN 0.634 nan 8.310 nan 0.000 0.510 265 L N 1.581 122.821 121.223 0.028 0.000 2.317 265 L HA 0.678 5.018 4.340 0.000 0.000 0.281 265 L C 0.500 177.386 176.870 0.026 0.000 1.024 265 L CA -0.169 54.664 54.840 -0.013 0.000 0.810 265 L CB 1.292 43.337 42.059 -0.024 0.000 1.240 265 L HN 1.051 nan 8.230 nan 0.000 0.427 266 T N 1.797 116.361 114.554 0.017 0.000 2.773 266 T HA 0.637 4.987 4.350 0.000 0.000 0.278 266 T C -1.706 173.081 174.700 0.144 0.000 1.011 266 T CA -0.282 61.862 62.100 0.073 0.000 1.014 266 T CB 1.724 70.613 68.868 0.035 0.000 1.293 266 T HN 0.394 nan 8.240 nan 0.000 0.554 267 Y N -0.015 120.275 120.300 -0.017 0.000 2.504 267 Y HA 0.431 4.981 4.550 0.000 0.000 0.344 267 Y C 0.715 176.575 175.900 -0.067 0.000 1.023 267 Y CA -0.876 57.178 58.100 -0.077 0.000 1.020 267 Y CB 1.506 39.856 38.460 -0.185 0.000 1.282 267 Y HN 0.904 nan 8.280 nan 0.000 0.454 268 H N 3.592 122.113 119.070 -0.915 0.000 2.518 268 H HA -0.064 4.492 4.556 0.000 0.000 0.292 268 H C 1.701 176.698 175.328 -0.552 0.000 1.068 268 H CA 1.794 57.453 56.048 -0.647 0.000 1.275 268 H CB 0.069 29.472 29.762 -0.600 0.000 1.375 268 H HN 0.722 nan 8.280 nan 0.000 0.563 269 A N -0.360 122.020 122.820 -0.734 0.000 2.178 269 A HA -0.149 4.171 4.320 0.000 0.000 0.218 269 A C 2.540 180.009 177.584 -0.191 0.000 1.157 269 A CA 1.362 53.163 52.037 -0.393 0.000 0.689 269 A CB -0.690 18.136 19.000 -0.290 0.000 0.787 269 A HN 0.631 nan 8.150 nan 0.000 0.465 270 S N -0.745 114.856 115.700 -0.164 0.000 2.368 270 S HA -0.183 4.287 4.470 0.000 0.000 0.224 270 S C 1.776 176.301 174.600 -0.124 0.000 1.029 270 S CA 1.314 59.472 58.200 -0.069 0.000 0.988 270 S CB -0.262 62.919 63.200 -0.031 0.000 0.838 270 S HN 0.565 nan 8.310 nan 0.000 0.462 271 Q N 0.627 120.279 119.800 -0.246 0.000 2.339 271 Q HA 0.362 4.702 4.340 0.000 0.000 0.205 271 Q C -0.024 175.780 176.000 -0.326 0.000 0.925 271 Q CA 0.814 56.462 55.803 -0.259 0.000 0.898 271 Q CB 0.158 28.752 28.738 -0.239 0.000 1.013 271 Q HN 0.430 nan 8.270 nan 0.000 0.504 272 K N 0.403 120.514 120.400 -0.482 0.000 2.469 272 K HA 0.315 4.635 4.320 0.000 0.000 0.254 272 K C -0.911 175.552 176.600 -0.228 0.000 0.939 272 K CA -0.814 55.269 56.287 -0.341 0.000 0.812 272 K CB 2.882 35.137 32.500 -0.409 0.000 1.301 272 K HN -0.062 nan 8.250 nan 0.000 0.433 273 V N 2.347 122.191 119.914 -0.116 0.000 2.470 273 V HA 0.250 4.370 4.120 0.000 0.000 0.276 273 V C -0.235 175.841 176.094 -0.030 0.000 1.040 273 V CA -0.404 61.865 62.300 -0.052 0.000 1.008 273 V CB 0.721 32.537 31.823 -0.012 0.000 0.990 273 V HN 0.449 nan 8.190 nan 0.000 0.477 274 V N 6.772 126.690 119.914 0.006 0.000 2.313 274 V HA 0.702 4.822 4.120 0.000 0.000 0.278 274 V C -2.353 173.811 176.094 0.117 0.000 1.017 274 V CA -2.025 60.313 62.300 0.062 0.000 0.823 274 V CB 0.891 32.768 31.823 0.090 0.000 1.010 274 V HN 0.888 nan 8.190 nan 0.000 0.443 275 P HA 0.450 nan 4.420 nan 0.000 0.268 275 P C 1.041 178.408 177.300 0.112 0.000 1.205 275 P CA 1.369 64.522 63.100 0.089 0.000 0.771 275 P CB 1.168 32.903 31.700 0.059 0.000 0.858 276 G N 1.511 110.378 108.800 0.112 0.000 2.232 276 G HA2 -0.292 3.669 3.960 0.000 0.000 0.226 276 G HA3 -0.292 3.669 3.960 0.000 0.000 0.226 276 G C -0.110 174.886 174.900 0.160 0.000 0.996 276 G CA -0.357 44.809 45.100 0.110 0.000 0.626 276 G HN 0.535 nan 8.290 nan 0.000 0.509 277 Y N 3.142 123.479 120.300 0.060 0.000 2.724 277 Y HA 0.539 5.090 4.550 0.000 0.000 0.332 277 Y C 1.081 177.014 175.900 0.055 0.000 1.276 277 Y CA 0.106 58.247 58.100 0.067 0.000 1.597 277 Y CB -0.127 38.412 38.460 0.132 0.000 1.584 277 Y HN 0.373 nan 8.280 nan 0.000 0.478 278 G N 0.349 109.124 108.800 -0.040 0.000 2.828 278 G HA2 0.467 4.427 3.960 0.000 0.000 0.244 278 G HA3 0.467 4.427 3.960 0.000 0.000 0.244 278 G C 0.673 175.515 174.900 -0.097 0.000 1.365 278 G CA -0.534 44.549 45.100 -0.028 0.000 1.041 278 G HN 0.937 nan 8.290 nan 0.000 0.560 279 G N -2.259 106.523 108.800 -0.029 0.000 2.179 279 G HA2 0.231 4.191 3.960 0.000 0.000 0.260 279 G HA3 0.231 4.191 3.960 0.000 0.000 0.260 279 G C 1.511 176.394 174.900 -0.028 0.000 0.977 279 G CA 1.108 46.189 45.100 -0.033 0.000 0.641 279 G HN 2.554 nan 8.290 nan 0.000 0.533 280 G N -1.180 107.619 108.800 -0.001 0.000 2.143 280 G HA2 -0.233 3.727 3.960 0.000 0.000 0.249 280 G HA3 -0.233 3.727 3.960 0.000 0.000 0.249 280 G C 1.220 176.018 174.900 -0.171 0.000 0.981 280 G CA 1.112 46.173 45.100 -0.065 0.000 0.665 280 G HN 0.721 nan 8.290 nan 0.000 0.528 281 M N 1.503 120.985 119.600 -0.197 0.000 2.149 281 M HA -0.096 4.384 4.480 0.000 0.000 0.261 281 M C 2.861 179.169 176.300 0.012 0.000 1.064 281 M CA 2.436 57.574 55.300 -0.270 0.000 1.102 281 M CB -1.284 30.839 32.600 -0.795 0.000 1.369 281 M HN 0.806 nan 8.290 nan 0.000 0.408 282 S N -0.551 115.242 115.700 0.155 0.000 2.368 282 S HA -0.094 4.376 4.470 0.000 0.000 0.224 282 S C 2.017 176.697 174.600 0.132 0.000 1.029 282 S CA 1.560 59.945 58.200 0.308 0.000 0.988 282 S CB -0.643 62.722 63.200 0.276 0.000 0.838 282 S HN 0.455 nan 8.310 nan 0.000 0.462 283 S N 3.039 118.773 115.700 0.057 0.000 2.359 283 S HA 0.027 4.497 4.470 0.000 0.000 0.224 283 S C 2.360 176.937 174.600 -0.038 0.000 1.035 283 S CA 1.138 59.344 58.200 0.011 0.000 1.018 283 S CB -1.052 62.123 63.200 -0.043 0.000 0.876 283 S HN 0.817 nan 8.310 nan 0.000 0.448 284 A N 2.092 124.860 122.820 -0.087 0.000 1.933 284 A HA -0.125 4.195 4.320 0.000 0.000 0.218 284 A C 2.089 179.674 177.584 0.002 0.000 1.175 284 A CA 1.292 53.288 52.037 -0.069 0.000 0.628 284 A CB -0.335 18.611 19.000 -0.090 0.000 0.814 284 A HN 0.248 nan 8.150 nan 0.000 0.444 285 K N -0.086 120.353 120.400 0.065 0.000 2.155 285 K HA 0.063 4.383 4.320 0.000 0.000 0.203 285 K C 2.225 178.847 176.600 0.037 0.000 1.052 285 K CA 1.187 57.522 56.287 0.080 0.000 0.948 285 K CB -0.808 31.789 32.500 0.161 0.000 0.728 285 K HN 0.446 nan 8.250 nan 0.000 0.448 286 A N 1.663 124.503 122.820 0.033 0.000 1.877 286 A HA -0.093 4.227 4.320 0.000 0.000 0.216 286 A C 2.443 180.032 177.584 0.009 0.000 1.186 286 A CA 2.121 54.167 52.037 0.015 0.000 0.620 286 A CB -0.643 18.369 19.000 0.020 0.000 0.822 286 A HN 0.283 nan 8.150 nan 0.000 0.443 287 A N -0.277 122.549 122.820 0.009 0.000 1.877 287 A HA -0.073 4.247 4.320 0.000 0.000 0.216 287 A C 2.229 179.810 177.584 -0.005 0.000 1.186 287 A CA 1.566 53.607 52.037 0.007 0.000 0.620 287 A CB -0.713 18.291 19.000 0.006 0.000 0.822 287 A HN 0.787 nan 8.150 nan 0.000 0.443 288 L N -0.447 120.766 121.223 -0.017 0.000 2.079 288 L HA -0.201 4.139 4.340 0.000 0.000 0.210 288 L C 2.224 179.069 176.870 -0.040 0.000 1.081 288 L CA 2.217 57.030 54.840 -0.045 0.000 0.752 288 L CB -0.323 41.697 42.059 -0.064 0.000 0.896 288 L HN 0.504 nan 8.230 nan 0.000 0.433 289 E N -1.038 119.149 120.200 -0.021 0.000 2.158 289 E HA -0.167 4.183 4.350 0.000 0.000 0.191 289 E C 2.214 178.804 176.600 -0.017 0.000 0.982 289 E CA 0.986 57.374 56.400 -0.020 0.000 0.823 289 E CB 0.050 29.742 29.700 -0.013 0.000 0.766 289 E HN 0.484 nan 8.360 nan 0.000 0.468 290 S N 0.941 116.635 115.700 -0.011 0.000 2.345 290 S HA -0.153 4.318 4.470 0.000 0.000 0.220 290 S C 1.433 176.029 174.600 -0.006 0.000 1.031 290 S CA 1.370 59.565 58.200 -0.007 0.000 0.996 290 S CB -0.183 63.017 63.200 0.001 0.000 0.882 290 S HN 0.162 nan 8.310 nan 0.000 0.445 291 D N 0.779 121.176 120.400 -0.005 0.000 2.221 291 D HA -0.059 4.581 4.640 0.000 0.000 0.204 291 D C 1.894 178.186 176.300 -0.013 0.000 0.982 291 D CA 1.148 55.147 54.000 -0.002 0.000 0.857 291 D CB -0.892 39.900 40.800 -0.013 0.000 0.934 291 D HN 0.388 nan 8.370 nan 0.000 0.475 292 T N 0.588 115.125 114.554 -0.028 0.000 2.788 292 T HA -0.092 4.258 4.350 0.000 0.000 0.268 292 T C 1.999 176.692 174.700 -0.012 0.000 1.044 292 T CA 0.851 62.932 62.100 -0.031 0.000 1.139 292 T CB 0.131 68.975 68.868 -0.041 0.000 0.867 292 T HN 0.183 nan 8.240 nan 0.000 0.454 293 R N 0.224 120.718 120.500 -0.010 0.000 2.057 293 R HA 0.009 4.349 4.340 0.000 0.000 0.229 293 R C 2.568 178.871 176.300 0.005 0.000 1.136 293 R CA 0.961 57.057 56.100 -0.005 0.000 0.952 293 R CB -0.731 29.558 30.300 -0.018 0.000 0.848 293 R HN 0.211 nan 8.270 nan 0.000 0.430 294 V N 1.998 121.911 119.914 -0.002 0.000 2.252 294 V HA -0.274 3.846 4.120 0.000 0.000 0.249 294 V C 2.382 178.500 176.094 0.040 0.000 1.056 294 V CA 1.838 64.135 62.300 -0.005 0.000 1.022 294 V CB -0.569 31.271 31.823 0.028 0.000 0.641 294 V HN 0.294 nan 8.190 nan 0.000 0.445 295 L N 0.087 121.355 121.223 0.074 0.000 2.127 295 L HA -0.176 4.164 4.340 0.000 0.000 0.211 295 L C 2.685 179.602 176.870 0.079 0.000 1.089 295 L CA 1.501 56.401 54.840 0.100 0.000 0.757 295 L CB -0.775 41.308 42.059 0.041 0.000 0.899 295 L HN 0.381 nan 8.230 nan 0.000 0.434 296 A N -0.848 122.002 122.820 0.051 0.000 1.969 296 A HA -0.259 4.061 4.320 0.000 0.000 0.218 296 A C 2.164 179.786 177.584 0.064 0.000 1.169 296 A CA 1.247 53.311 52.037 0.045 0.000 0.635 296 A CB -0.731 18.287 19.000 0.030 0.000 0.810 296 A HN 0.466 nan 8.150 nan 0.000 0.445 297 Y N 0.350 120.603 120.300 -0.078 0.000 2.114 297 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 297 Y C 2.533 178.396 175.900 -0.063 0.000 1.143 297 Y CA 2.324 60.352 58.100 -0.120 0.000 1.135 297 Y CB -0.460 37.849 38.460 -0.253 0.000 0.980 297 Y HN 0.473 nan 8.280 nan 0.000 0.499 298 H N -0.165 118.896 119.070 -0.015 0.000 2.357 298 H HA -0.067 4.489 4.556 0.000 0.000 0.301 298 H C 2.422 177.752 175.328 0.004 0.000 1.082 298 H CA 1.818 57.817 56.048 -0.082 0.000 1.342 298 H CB -0.449 29.360 29.762 0.079 0.000 1.389 298 H HN 0.386 nan 8.280 nan 0.000 0.511 299 L N -0.462 120.868 121.223 0.179 0.000 2.156 299 L HA -0.021 4.319 4.340 0.000 0.000 0.208 299 L C 2.681 179.645 176.870 0.157 0.000 1.095 299 L CA 0.900 55.868 54.840 0.214 0.000 0.770 299 L CB -0.534 41.573 42.059 0.080 0.000 0.914 299 L HN 0.269 nan 8.230 nan 0.000 0.439 300 G N -0.349 108.473 108.800 0.037 0.000 2.424 300 G HA2 -0.181 3.780 3.960 0.000 0.000 0.214 300 G HA3 -0.181 3.780 3.960 0.000 0.000 0.214 300 G C 1.653 176.525 174.900 -0.047 0.000 1.202 300 G CA 0.063 45.163 45.100 -0.000 0.000 0.793 300 G HN 0.085 nan 8.290 nan 0.000 0.534 301 R N 0.872 121.281 120.500 -0.152 0.000 2.096 301 R HA -0.064 4.276 4.340 0.000 0.000 0.240 301 R C 2.218 178.423 176.300 -0.159 0.000 1.139 301 R CA 1.701 57.685 56.100 -0.193 0.000 0.952 301 R CB -1.205 28.870 30.300 -0.374 0.000 0.854 301 R HN 0.525 nan 8.270 nan 0.000 0.436 302 N N -1.480 117.120 118.700 -0.166 0.000 2.402 302 N HA -0.023 4.717 4.740 0.000 0.000 0.174 302 N C 0.763 175.955 175.510 -0.530 0.000 1.027 302 N CA 0.580 53.410 53.050 -0.365 0.000 0.891 302 N CB 0.169 38.365 38.487 -0.484 0.000 1.016 302 N HN 0.234 nan 8.380 nan 0.000 0.439 303 Y N -0.689 119.586 120.300 -0.042 0.000 2.471 303 Y HA 0.283 4.833 4.550 0.000 0.000 0.249 303 Y C 0.326 176.211 175.900 -0.024 0.000 1.116 303 Y CA -0.550 57.533 58.100 -0.028 0.000 1.240 303 Y CB 0.413 38.861 38.460 -0.020 0.000 1.251 303 Y HN -0.121 nan 8.280 nan 0.000 0.527 304 N N 1.291 120.043 118.700 0.087 0.000 2.735 304 N HA -0.216 4.524 4.740 0.000 0.000 0.248 304 N C -1.003 174.548 175.510 0.068 0.000 1.083 304 N CA 0.489 53.571 53.050 0.053 0.000 0.703 304 N CB -1.341 37.163 38.487 0.028 0.000 1.005 304 N HN 0.435 nan 8.380 nan 0.000 0.550 305 I N 0.573 121.198 120.570 0.093 0.000 2.493 305 I HA 0.370 4.540 4.170 0.000 0.000 0.298 305 I C 0.601 176.739 176.117 0.035 0.000 0.998 305 I CA -0.797 60.537 61.300 0.057 0.000 1.137 305 I CB 1.585 39.612 38.000 0.044 0.000 1.310 305 I HN -0.015 nan 8.210 nan 0.000 0.445 306 R N 5.696 126.206 120.500 0.017 0.000 2.668 306 R HA 0.755 5.095 4.340 0.000 0.000 0.279 306 R C -0.989 175.309 176.300 -0.004 0.000 0.976 306 R CA -0.839 55.265 56.100 0.008 0.000 0.978 306 R CB 2.594 32.896 30.300 0.003 0.000 1.133 306 R HN 0.531 nan 8.270 nan 0.000 0.484 307 I N 1.210 121.776 120.570 -0.008 0.000 2.656 307 I HA 0.390 4.560 4.170 0.000 0.000 0.292 307 I C -1.500 174.603 176.117 -0.024 0.000 1.144 307 I CA -0.583 60.704 61.300 -0.021 0.000 1.038 307 I CB 1.927 39.912 38.000 -0.026 0.000 1.244 307 I HN 0.654 nan 8.210 nan 0.000 0.420 308 N N 3.304 121.984 118.700 -0.033 0.000 2.647 308 N HA 0.439 5.179 4.740 0.000 0.000 0.266 308 N C -1.551 173.931 175.510 -0.047 0.000 1.373 308 N CA -0.534 52.495 53.050 -0.036 0.000 0.807 308 N CB 2.422 40.890 38.487 -0.032 0.000 1.513 308 N HN 0.487 nan 8.380 nan 0.000 0.505 309 T N 0.389 114.915 114.554 -0.047 0.000 2.893 309 T HA 0.614 4.965 4.350 0.000 0.000 0.293 309 T C -0.917 173.749 174.700 -0.055 0.000 1.027 309 T CA -0.528 61.541 62.100 -0.052 0.000 0.988 309 T CB 0.582 69.420 68.868 -0.051 0.000 1.043 309 T HN 0.275 nan 8.240 nan 0.000 0.461 310 I N 3.540 124.069 120.570 -0.069 0.000 2.321 310 I HA 0.314 4.484 4.170 0.000 0.000 0.291 310 I C 0.451 176.515 176.117 -0.088 0.000 0.998 310 I CA -0.607 60.639 61.300 -0.090 0.000 1.227 310 I CB 1.780 39.703 38.000 -0.128 0.000 1.368 310 I HN 0.486 nan 8.210 nan 0.000 0.466 311 S N 5.904 121.560 115.700 -0.073 0.000 2.409 311 S HA 0.567 5.037 4.470 0.000 0.000 0.308 311 S C 0.112 174.675 174.600 -0.060 0.000 1.080 311 S CA -0.599 57.573 58.200 -0.047 0.000 1.081 311 S CB 0.063 63.233 63.200 -0.050 0.000 1.009 311 S HN 0.658 nan 8.310 nan 0.000 0.502 312 A N 4.016 126.801 122.820 -0.059 0.000 2.302 312 A HA 0.768 5.088 4.320 0.000 0.000 0.285 312 A C 0.887 178.535 177.584 0.107 0.000 1.105 312 A CA -0.263 51.713 52.037 -0.102 0.000 0.816 312 A CB 0.266 18.995 19.000 -0.451 0.000 1.067 312 A HN 0.849 nan 8.150 nan 0.000 0.489 313 G N 0.205 109.075 108.800 0.117 0.000 2.588 313 G HA2 0.528 4.488 3.960 0.000 0.000 0.278 313 G HA3 0.528 4.488 3.960 0.000 0.000 0.278 313 G C -2.405 172.630 174.900 0.224 0.000 1.307 313 G CA -1.031 44.176 45.100 0.179 0.000 1.016 313 G HN 0.631 nan 8.290 nan 0.000 0.503 314 P HA 0.396 nan 4.420 nan 0.000 0.279 314 P C -0.999 176.335 177.300 0.056 0.000 1.239 314 P CA -0.301 62.839 63.100 0.067 0.000 0.789 314 P CB 1.669 33.389 31.700 0.033 0.000 0.933 315 L N 1.573 122.783 121.223 -0.022 0.000 2.445 315 L HA 0.471 4.811 4.340 0.000 0.000 0.262 315 L C -0.016 176.764 176.870 -0.149 0.000 0.974 315 L CA -0.748 54.005 54.840 -0.144 0.000 0.822 315 L CB 2.300 44.081 42.059 -0.462 0.000 1.339 315 L HN 0.179 nan 8.230 nan 0.000 0.409 316 K N 2.697 123.021 120.400 -0.126 0.000 2.480 316 K HA 0.296 4.616 4.320 0.000 0.000 0.241 316 K C -0.233 176.302 176.600 -0.108 0.000 1.261 316 K CA -0.028 56.203 56.287 -0.093 0.000 1.193 316 K CB -0.208 32.255 32.500 -0.062 0.000 1.598 316 K HN 0.770 nan 8.250 nan 0.000 0.278 317 S N 0.036 115.659 115.700 -0.127 0.000 2.681 317 S HA 0.219 4.689 4.470 0.000 0.000 0.270 317 S C 1.214 175.772 174.600 -0.070 0.000 1.209 317 S CA -0.853 57.277 58.200 -0.118 0.000 0.988 317 S CB 1.634 64.749 63.200 -0.141 0.000 1.006 317 S HN 0.580 nan 8.310 nan 0.000 0.558 318 R N 0.189 120.656 120.500 -0.055 0.000 2.080 318 R HA -0.137 4.203 4.340 0.000 0.000 0.236 318 R C 2.445 178.734 176.300 -0.018 0.000 1.137 318 R CA 1.691 57.776 56.100 -0.025 0.000 0.943 318 R CB -1.241 29.055 30.300 -0.007 0.000 0.846 318 R HN 0.850 nan 8.270 nan 0.000 0.431 319 A N 0.703 123.510 122.820 -0.023 0.000 1.940 319 A HA -0.158 4.162 4.320 0.000 0.000 0.219 319 A C 2.358 179.928 177.584 -0.024 0.000 1.176 319 A CA 1.861 53.886 52.037 -0.021 0.000 0.631 319 A CB -0.785 18.195 19.000 -0.033 0.000 0.814 319 A HN 0.577 nan 8.150 nan 0.000 0.446 320 A N -1.278 121.522 122.820 -0.033 0.000 1.940 320 A HA -0.138 4.182 4.320 0.000 0.000 0.219 320 A C 2.292 179.863 177.584 -0.022 0.000 1.176 320 A CA 2.384 54.401 52.037 -0.033 0.000 0.631 320 A CB -1.216 17.752 19.000 -0.054 0.000 0.814 320 A HN 0.427 nan 8.150 nan 0.000 0.446 321 T N -0.182 114.359 114.554 -0.021 0.000 2.904 321 T HA 0.115 4.465 4.350 0.000 0.000 0.267 321 T C 1.929 176.626 174.700 -0.005 0.000 1.059 321 T CA 1.098 63.190 62.100 -0.012 0.000 1.137 321 T CB -0.272 68.589 68.868 -0.013 0.000 0.879 321 T HN 0.566 nan 8.240 nan 0.000 0.467 322 A N 1.038 123.855 122.820 -0.004 0.000 2.239 322 A HA 0.206 4.526 4.320 0.000 0.000 0.209 322 A C 0.967 178.549 177.584 -0.005 0.000 1.171 322 A CA 0.278 52.316 52.037 0.001 0.000 0.768 322 A CB -0.718 18.287 19.000 0.007 0.000 0.790 322 A HN 0.566 nan 8.150 nan 0.000 0.478 323 I N 1.663 122.230 120.570 -0.006 0.000 2.243 323 I HA 0.016 4.186 4.170 0.000 0.000 0.297 323 I C 0.435 176.556 176.117 0.006 0.000 1.161 323 I CA -0.268 61.029 61.300 -0.003 0.000 1.298 323 I CB -0.435 37.568 38.000 0.006 0.000 1.475 323 I HN 0.339 nan 8.210 nan 0.000 0.561 324 N N 6.274 124.977 118.700 0.006 0.000 2.423 324 N HA 0.011 4.751 4.740 0.000 0.000 0.275 324 N C -0.384 175.135 175.510 0.014 0.000 1.283 324 N CA 0.286 53.342 53.050 0.009 0.000 0.932 324 N CB 0.484 38.977 38.487 0.009 0.000 1.185 324 N HN 0.427 nan 8.380 nan 0.000 0.483 325 K N 0.000 120.410 120.400 0.017 0.000 2.780 325 K HA 0.000 4.320 4.320 0.000 0.000 0.191 325 K CA 0.000 56.300 56.287 0.022 0.000 0.838 325 K CB 0.000 32.519 32.500 0.032 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543