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 3frt_1_B DATA FIRST_RESID 12 DATA SEQUENCE PKELVNEWSL KIRKEMRVVD RQIRDIQREE EKVKRSVKDA AKKGQKDVCI DATA SEQUENCE VLAKEMIRSR KAVSKLYASK AHMNSVLMGM KNQLAVLXXX GSLQKSTEVM DATA SEQUENCE KAMQSLVKIP EIQATMRELS KEMMKAGIIX XXXXXXXXXX XXXXXMEEEA DATA SEQUENCE EMEIDRILFE I 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.229 177.300 -0.118 0.000 1.155 12 P CA 0.000 63.053 63.100 -0.079 0.000 0.800 12 P CB 0.000 31.668 31.700 -0.054 0.000 0.726 13 K N 1.513 121.855 120.400 -0.097 0.000 2.228 13 K HA -0.069 4.250 4.320 -0.001 0.000 0.202 13 K C 1.376 177.886 176.600 -0.150 0.000 1.051 13 K CA 1.375 57.603 56.287 -0.098 0.000 0.960 13 K CB 0.584 33.048 32.500 -0.060 0.000 0.743 13 K HN 0.593 nan 8.250 nan 0.000 0.458 14 E N 0.909 121.009 120.200 -0.165 0.000 2.077 14 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 14 E C 2.031 178.436 176.600 -0.324 0.000 0.989 14 E CA 0.665 56.951 56.400 -0.190 0.000 0.800 14 E CB -0.355 29.256 29.700 -0.149 0.000 0.746 14 E HN 0.119 nan 8.360 nan 0.000 0.452 15 L N 1.399 122.325 121.223 -0.496 0.000 1.994 15 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 15 L C 2.787 178.950 176.870 -1.178 0.000 1.071 15 L CA 1.139 55.363 54.840 -1.027 0.000 0.745 15 L CB -1.283 39.943 42.059 -1.389 0.000 0.892 15 L HN 0.081 nan 8.230 nan 0.000 0.431 16 V N 0.573 120.065 119.914 -0.704 0.000 2.231 16 V HA -0.365 3.754 4.120 -0.001 0.000 0.250 16 V C 2.447 178.471 176.094 -0.117 0.000 1.058 16 V CA 2.100 64.275 62.300 -0.208 0.000 1.022 16 V CB -0.763 31.038 31.823 -0.036 0.000 0.640 16 V HN 0.477 nan 8.190 nan 0.000 0.445 17 N N -0.274 118.341 118.700 -0.142 0.000 2.036 17 N HA -0.233 4.506 4.740 -0.001 0.000 0.195 17 N C 1.926 177.403 175.510 -0.054 0.000 1.037 17 N CA 2.036 55.043 53.050 -0.072 0.000 0.855 17 N CB -0.413 38.030 38.487 -0.073 0.000 1.033 17 N HN 0.737 nan 8.380 nan 0.000 0.423 18 E N -0.179 119.946 120.200 -0.125 0.000 2.023 18 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 18 E C 1.699 178.350 176.600 0.084 0.000 1.003 18 E CA 1.212 57.576 56.400 -0.061 0.000 0.809 18 E CB -0.160 29.459 29.700 -0.134 0.000 0.755 18 E HN 0.314 nan 8.360 nan 0.000 0.449 19 W N 1.075 122.378 121.300 0.004 0.000 2.301 19 W HA -0.203 4.457 4.660 -0.000 0.000 0.325 19 W C 2.726 179.249 176.519 0.006 0.000 1.250 19 W CA 1.218 58.565 57.345 0.005 0.000 1.261 19 W CB -1.491 27.972 29.460 0.005 0.000 1.157 19 W HN 0.145 nan 8.180 nan 0.000 0.473 20 S N 0.889 116.749 115.700 0.267 0.000 2.393 20 S HA -0.269 4.200 4.470 -0.001 0.000 0.235 20 S C 1.984 176.648 174.600 0.108 0.000 1.061 20 S CA 2.263 60.552 58.200 0.148 0.000 1.129 20 S CB -1.005 62.254 63.200 0.098 0.000 1.011 20 S HN 0.176 nan 8.310 nan 0.000 0.436 21 L N 1.053 122.329 121.223 0.089 0.000 2.013 21 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 21 L C 2.534 179.446 176.870 0.071 0.000 1.073 21 L CA 1.573 56.452 54.840 0.064 0.000 0.753 21 L CB -0.469 41.617 42.059 0.045 0.000 0.890 21 L HN 0.252 nan 8.230 nan 0.000 0.432 22 K N -0.278 120.182 120.400 0.099 0.000 1.991 22 K HA -0.198 4.121 4.320 -0.001 0.000 0.212 22 K C 2.097 178.736 176.600 0.066 0.000 1.049 22 K CA 1.379 57.719 56.287 0.087 0.000 0.932 22 K CB -0.259 32.313 32.500 0.120 0.000 0.717 22 K HN 0.136 nan 8.250 nan 0.000 0.441 23 I N 1.087 121.703 120.570 0.076 0.000 2.118 23 I HA -0.305 3.864 4.170 -0.001 0.000 0.241 23 I C 2.480 178.624 176.117 0.045 0.000 1.070 23 I CA 1.541 62.872 61.300 0.052 0.000 1.327 23 I CB -0.807 37.228 38.000 0.059 0.000 1.034 23 I HN 0.181 nan 8.210 nan 0.000 0.405 24 R N 1.303 121.833 120.500 0.050 0.000 2.105 24 R HA -0.194 4.145 4.340 -0.001 0.000 0.239 24 R C 2.314 178.632 176.300 0.031 0.000 1.135 24 R CA 1.618 57.742 56.100 0.039 0.000 0.967 24 R CB -0.385 29.939 30.300 0.040 0.000 0.861 24 R HN 0.295 nan 8.270 nan 0.000 0.442 25 K N 0.131 120.550 120.400 0.032 0.000 2.057 25 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 25 K C 1.372 177.983 176.600 0.018 0.000 1.050 25 K CA 1.512 57.814 56.287 0.024 0.000 0.935 25 K CB 0.036 32.552 32.500 0.027 0.000 0.715 25 K HN 0.154 nan 8.250 nan 0.000 0.439 26 E N 0.735 120.946 120.200 0.019 0.000 2.110 26 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 26 E C 2.004 178.609 176.600 0.008 0.000 0.988 26 E CA 1.211 57.617 56.400 0.011 0.000 0.804 26 E CB -0.244 29.462 29.700 0.011 0.000 0.745 26 E HN 0.468 nan 8.360 nan 0.000 0.458 27 M N 0.140 119.749 119.600 0.014 0.000 2.279 27 M HA -0.140 4.339 4.480 -0.001 0.000 0.264 27 M C 2.229 178.530 176.300 0.002 0.000 1.062 27 M CA 1.245 56.552 55.300 0.011 0.000 1.099 27 M CB -0.173 32.440 32.600 0.022 0.000 1.394 27 M HN 0.003 nan 8.290 nan 0.000 0.426 28 R N -0.431 120.072 120.500 0.004 0.000 2.073 28 R HA -0.060 4.279 4.340 -0.001 0.000 0.229 28 R C 2.194 178.487 176.300 -0.011 0.000 1.120 28 R CA 1.169 57.269 56.100 -0.001 0.000 0.967 28 R CB -0.603 29.700 30.300 0.004 0.000 0.862 28 R HN 0.239 nan 8.270 nan 0.000 0.436 29 V N 0.819 120.728 119.914 -0.009 0.000 2.287 29 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 29 V C 2.412 178.488 176.094 -0.029 0.000 1.053 29 V CA 1.638 63.929 62.300 -0.015 0.000 1.027 29 V CB -0.370 31.447 31.823 -0.010 0.000 0.646 29 V HN 0.122 nan 8.190 nan 0.000 0.447 30 V N -0.099 119.795 119.914 -0.032 0.000 2.295 30 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 30 V C 2.339 178.377 176.094 -0.093 0.000 1.049 30 V CA 2.283 64.547 62.300 -0.059 0.000 1.024 30 V CB -0.624 31.169 31.823 -0.049 0.000 0.648 30 V HN 0.605 nan 8.190 nan 0.000 0.447 31 D N -0.525 119.832 120.400 -0.071 0.000 2.104 31 D HA -0.201 4.438 4.640 -0.001 0.000 0.194 31 D C 2.343 178.602 176.300 -0.069 0.000 0.994 31 D CA 1.300 55.253 54.000 -0.078 0.000 0.830 31 D CB -0.255 40.526 40.800 -0.031 0.000 0.959 31 D HN 0.247 nan 8.370 nan 0.000 0.452 32 R N 1.013 121.486 120.500 -0.044 0.000 2.096 32 R HA -0.179 4.160 4.340 -0.001 0.000 0.240 32 R C 2.108 178.382 176.300 -0.044 0.000 1.139 32 R CA 1.507 57.587 56.100 -0.034 0.000 0.952 32 R CB -0.219 30.067 30.300 -0.022 0.000 0.854 32 R HN 0.354 nan 8.270 nan 0.000 0.436 33 Q N -0.111 119.657 119.800 -0.053 0.000 2.124 33 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 33 Q C 2.309 178.267 176.000 -0.069 0.000 0.977 33 Q CA 1.531 57.303 55.803 -0.053 0.000 0.850 33 Q CB -0.100 28.607 28.738 -0.053 0.000 0.901 33 Q HN 0.448 nan 8.270 nan 0.000 0.429 34 I N 0.422 120.926 120.570 -0.111 0.000 2.252 34 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 34 I C 2.628 178.697 176.117 -0.079 0.000 1.102 34 I CA 0.968 62.183 61.300 -0.142 0.000 1.385 34 I CB -0.298 37.528 38.000 -0.291 0.000 1.064 34 I HN 0.155 nan 8.210 nan 0.000 0.414 35 R N 0.914 121.377 120.500 -0.061 0.000 2.127 35 R HA -0.204 4.135 4.340 -0.001 0.000 0.238 35 R C 1.772 178.062 176.300 -0.018 0.000 1.134 35 R CA 1.875 57.959 56.100 -0.028 0.000 0.975 35 R CB -0.097 30.191 30.300 -0.020 0.000 0.865 35 R HN 0.381 nan 8.270 nan 0.000 0.447 36 D N 0.243 120.629 120.400 -0.023 0.000 2.085 36 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 36 D C 1.973 178.265 176.300 -0.013 0.000 0.981 36 D CA 1.178 55.169 54.000 -0.016 0.000 0.834 36 D CB -0.310 40.479 40.800 -0.017 0.000 0.992 36 D HN 0.242 nan 8.370 nan 0.000 0.457 37 I N 1.291 121.849 120.570 -0.020 0.000 2.185 37 I HA -0.317 3.852 4.170 -0.001 0.000 0.246 37 I C 2.445 178.560 176.117 -0.003 0.000 1.088 37 I CA 1.266 62.559 61.300 -0.013 0.000 1.347 37 I CB -0.391 37.597 38.000 -0.019 0.000 1.041 37 I HN 0.055 nan 8.210 nan 0.000 0.415 38 Q N 0.316 120.116 119.800 -0.001 0.000 2.079 38 Q HA -0.191 4.148 4.340 -0.001 0.000 0.200 38 Q C 2.317 178.323 176.000 0.010 0.000 0.974 38 Q CA 1.276 57.086 55.803 0.012 0.000 0.840 38 Q CB -0.390 28.361 28.738 0.021 0.000 0.898 38 Q HN 0.493 nan 8.270 nan 0.000 0.430 39 R N 0.630 121.133 120.500 0.004 0.000 2.127 39 R HA -0.185 4.154 4.340 -0.001 0.000 0.238 39 R C 1.955 178.258 176.300 0.004 0.000 1.134 39 R CA 1.361 57.463 56.100 0.004 0.000 0.975 39 R CB 0.105 30.405 30.300 0.001 0.000 0.865 39 R HN 0.088 nan 8.270 nan 0.000 0.447 40 E N 0.512 120.714 120.200 0.003 0.000 2.158 40 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 40 E C 1.337 177.940 176.600 0.006 0.000 0.982 40 E CA 1.282 57.683 56.400 0.003 0.000 0.823 40 E CB 0.167 29.867 29.700 0.001 0.000 0.766 40 E HN 0.345 nan 8.360 nan 0.000 0.468 41 E N 0.234 120.439 120.200 0.008 0.000 2.152 41 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 41 E C 1.846 178.452 176.600 0.010 0.000 0.983 41 E CA 0.907 57.314 56.400 0.011 0.000 0.818 41 E CB -0.057 29.652 29.700 0.016 0.000 0.758 41 E HN 0.406 nan 8.360 nan 0.000 0.467 42 E N 1.125 121.331 120.200 0.010 0.000 2.108 42 E HA -0.264 4.085 4.350 -0.001 0.000 0.203 42 E C 1.958 178.561 176.600 0.006 0.000 1.022 42 E CA 1.528 57.933 56.400 0.008 0.000 0.823 42 E CB -0.081 29.624 29.700 0.007 0.000 0.744 42 E HN 0.178 nan 8.360 nan 0.000 0.456 43 K N 0.337 120.739 120.400 0.005 0.000 2.007 43 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 43 K C 2.268 178.871 176.600 0.004 0.000 1.047 43 K CA 1.165 57.454 56.287 0.003 0.000 0.937 43 K CB -0.165 32.336 32.500 0.003 0.000 0.718 43 K HN -0.048 nan 8.250 nan 0.000 0.438 44 V N 2.572 122.489 119.914 0.005 0.000 2.380 44 V HA -0.312 3.807 4.120 -0.001 0.000 0.251 44 V C 2.390 178.487 176.094 0.006 0.000 1.063 44 V CA 1.833 64.136 62.300 0.006 0.000 1.055 44 V CB -0.577 31.251 31.823 0.008 0.000 0.657 44 V HN 0.360 nan 8.190 nan 0.000 0.455 45 K N 0.260 120.664 120.400 0.006 0.000 2.032 45 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 45 K C 2.425 179.026 176.600 0.001 0.000 1.048 45 K CA 1.782 58.072 56.287 0.005 0.000 0.927 45 K CB -0.132 32.371 32.500 0.006 0.000 0.712 45 K HN 0.421 nan 8.250 nan 0.000 0.441 46 R N 0.215 120.715 120.500 0.001 0.000 2.073 46 R HA -0.066 4.273 4.340 -0.001 0.000 0.234 46 R C 2.562 178.861 176.300 -0.002 0.000 1.134 46 R CA 1.727 57.826 56.100 -0.002 0.000 0.952 46 R CB -0.324 29.976 30.300 -0.001 0.000 0.850 46 R HN 0.186 nan 8.270 nan 0.000 0.433 47 S N 0.846 116.546 115.700 0.000 0.000 2.353 47 S HA -0.151 4.318 4.470 -0.001 0.000 0.222 47 S C 2.224 176.824 174.600 0.001 0.000 1.035 47 S CA 1.574 59.774 58.200 0.001 0.000 1.025 47 S CB -0.550 62.651 63.200 0.002 0.000 0.902 47 S HN 0.057 nan 8.310 nan 0.000 0.440 48 V N 2.622 122.537 119.914 0.002 0.000 2.278 48 V HA -0.284 3.836 4.120 -0.001 0.000 0.251 48 V C 2.464 178.557 176.094 -0.002 0.000 1.062 48 V CA 1.844 64.145 62.300 0.003 0.000 1.038 48 V CB -0.689 31.137 31.823 0.006 0.000 0.646 48 V HN 0.462 nan 8.190 nan 0.000 0.447 49 K N -0.569 119.828 120.400 -0.005 0.000 1.985 49 K HA -0.200 4.119 4.320 -0.001 0.000 0.210 49 K C 2.031 178.625 176.600 -0.010 0.000 1.047 49 K CA 1.733 58.013 56.287 -0.011 0.000 0.932 49 K CB -0.531 31.960 32.500 -0.014 0.000 0.716 49 K HN 0.461 nan 8.250 nan 0.000 0.439 50 D N 0.741 121.137 120.400 -0.007 0.000 2.126 50 D HA -0.188 4.451 4.640 -0.001 0.000 0.190 50 D C 1.878 178.176 176.300 -0.004 0.000 1.001 50 D CA 1.615 55.612 54.000 -0.006 0.000 0.841 50 D CB -0.125 40.672 40.800 -0.004 0.000 0.949 50 D HN 0.221 nan 8.370 nan 0.000 0.446 51 A N 1.076 123.894 122.820 -0.002 0.000 1.940 51 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 51 A C 2.340 179.924 177.584 -0.001 0.000 1.176 51 A CA 2.405 54.441 52.037 -0.000 0.000 0.631 51 A CB -0.634 18.367 19.000 0.002 0.000 0.814 51 A HN 0.276 nan 8.150 nan 0.000 0.446 52 A N -0.112 122.707 122.820 -0.003 0.000 1.858 52 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 52 A C 2.112 179.691 177.584 -0.007 0.000 1.190 52 A CA 1.812 53.845 52.037 -0.005 0.000 0.617 52 A CB -0.499 18.494 19.000 -0.011 0.000 0.827 52 A HN 0.510 nan 8.150 nan 0.000 0.443 53 K N -0.544 119.850 120.400 -0.010 0.000 2.152 53 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 53 K C 1.033 177.629 176.600 -0.006 0.000 1.048 53 K CA 1.171 57.452 56.287 -0.010 0.000 0.933 53 K CB -0.049 32.445 32.500 -0.011 0.000 0.721 53 K HN 0.208 nan 8.250 nan 0.000 0.447 54 K N -0.349 120.048 120.400 -0.004 0.000 2.417 54 K HA 0.067 4.386 4.320 -0.001 0.000 0.196 54 K C 0.847 177.446 176.600 -0.001 0.000 1.023 54 K CA 0.498 56.784 56.287 -0.002 0.000 1.122 54 K CB 0.688 33.187 32.500 -0.002 0.000 0.850 54 K HN 0.355 nan 8.250 nan 0.000 0.521 55 G N 1.980 110.780 108.800 -0.001 0.000 2.187 55 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.261 55 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.261 55 G C -0.067 174.835 174.900 0.003 0.000 1.000 55 G CA 0.259 45.360 45.100 0.002 0.000 0.718 55 G HN 0.453 nan 8.290 nan 0.000 0.519 56 Q N 0.054 119.856 119.800 0.003 0.000 2.641 56 Q HA 0.331 4.671 4.340 -0.001 0.000 0.225 56 Q C 1.728 177.732 176.000 0.006 0.000 1.309 56 Q CA 0.028 55.834 55.803 0.004 0.000 0.935 56 Q CB 0.318 29.058 28.738 0.003 0.000 1.557 56 Q HN 0.547 nan 8.270 nan 0.000 0.563 57 K N 1.246 121.650 120.400 0.008 0.000 2.009 57 K HA -0.196 4.123 4.320 -0.001 0.000 0.210 57 K C 0.997 177.603 176.600 0.010 0.000 1.049 57 K CA 1.560 57.854 56.287 0.010 0.000 0.929 57 K CB 0.117 32.624 32.500 0.011 0.000 0.714 57 K HN 0.538 nan 8.250 nan 0.000 0.440 58 D N 0.713 121.118 120.400 0.008 0.000 2.149 58 D HA -0.144 4.495 4.640 -0.001 0.000 0.198 58 D C 2.038 178.343 176.300 0.008 0.000 0.990 58 D CA 1.301 55.305 54.000 0.008 0.000 0.839 58 D CB -0.246 40.558 40.800 0.006 0.000 0.948 58 D HN 0.030 nan 8.370 nan 0.000 0.460 59 V N 1.255 121.173 119.914 0.007 0.000 2.343 59 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 59 V C 2.860 178.959 176.094 0.008 0.000 1.051 59 V CA 1.308 63.612 62.300 0.006 0.000 1.036 59 V CB -0.928 30.898 31.823 0.005 0.000 0.654 59 V HN 0.277 nan 8.190 nan 0.000 0.451 60 C N 0.051 119.357 119.300 0.009 0.000 2.436 60 C HA -0.095 4.364 4.460 -0.001 0.000 0.277 60 C C 2.643 177.642 174.990 0.015 0.000 1.241 60 C CA 0.826 59.852 59.018 0.012 0.000 1.721 60 C CB -0.951 26.797 27.740 0.014 0.000 2.043 60 C HN 0.508 nan 8.230 nan 0.000 0.472 61 I N 0.906 121.485 120.570 0.015 0.000 2.118 61 I HA -0.238 3.931 4.170 -0.001 0.000 0.241 61 I C 2.446 178.571 176.117 0.013 0.000 1.070 61 I CA 1.702 63.011 61.300 0.015 0.000 1.327 61 I CB -0.620 37.388 38.000 0.014 0.000 1.034 61 I HN 0.185 nan 8.210 nan 0.000 0.405 62 V N 0.931 120.851 119.914 0.011 0.000 2.233 62 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 62 V C 2.392 178.491 176.094 0.010 0.000 1.050 62 V CA 1.917 64.223 62.300 0.009 0.000 1.010 62 V CB -0.691 31.136 31.823 0.007 0.000 0.637 62 V HN 0.362 nan 8.190 nan 0.000 0.444 63 L N 0.029 121.258 121.223 0.010 0.000 2.042 63 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 63 L C 2.791 179.668 176.870 0.012 0.000 1.076 63 L CA 1.609 56.455 54.840 0.010 0.000 0.749 63 L CB -0.888 41.176 42.059 0.009 0.000 0.893 63 L HN 0.401 nan 8.230 nan 0.000 0.432 64 A N 0.429 123.258 122.820 0.015 0.000 1.869 64 A HA -0.303 4.017 4.320 -0.001 0.000 0.218 64 A C 2.287 179.881 177.584 0.017 0.000 1.203 64 A CA 2.299 54.347 52.037 0.018 0.000 0.638 64 A CB -0.559 18.454 19.000 0.022 0.000 0.831 64 A HN 0.378 nan 8.150 nan 0.000 0.450 65 K N -0.951 119.458 120.400 0.014 0.000 2.160 65 K HA -0.219 4.100 4.320 -0.001 0.000 0.206 65 K C 2.031 178.638 176.600 0.012 0.000 1.047 65 K CA 1.516 57.811 56.287 0.012 0.000 0.930 65 K CB -0.136 32.370 32.500 0.010 0.000 0.720 65 K HN 0.525 nan 8.250 nan 0.000 0.450 66 E N 1.146 121.352 120.200 0.011 0.000 2.118 66 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 66 E C 1.858 178.465 176.600 0.012 0.000 0.992 66 E CA 1.354 57.760 56.400 0.010 0.000 0.804 66 E CB -0.037 29.668 29.700 0.009 0.000 0.741 66 E HN 0.134 nan 8.360 nan 0.000 0.458 67 M N 0.082 119.690 119.600 0.014 0.000 2.081 67 M HA -0.003 4.476 4.480 -0.001 0.000 0.261 67 M C 2.147 178.458 176.300 0.019 0.000 1.075 67 M CA 1.525 56.835 55.300 0.017 0.000 1.133 67 M CB -0.438 32.173 32.600 0.019 0.000 1.330 67 M HN 0.372 nan 8.290 nan 0.000 0.414 68 I N -1.726 118.855 120.570 0.019 0.000 2.113 68 I HA -0.374 3.795 4.170 -0.001 0.000 0.242 68 I C 2.404 178.531 176.117 0.017 0.000 1.064 68 I CA 1.914 63.226 61.300 0.019 0.000 1.320 68 I CB -0.933 37.077 38.000 0.017 0.000 1.028 68 I HN 0.299 nan 8.210 nan 0.000 0.406 69 R N 1.112 121.621 120.500 0.014 0.000 2.119 69 R HA -0.180 4.159 4.340 -0.001 0.000 0.246 69 R C 2.485 178.793 176.300 0.013 0.000 1.146 69 R CA 2.531 58.639 56.100 0.012 0.000 0.962 69 R CB -0.284 30.022 30.300 0.009 0.000 0.863 69 R HN 0.580 nan 8.270 nan 0.000 0.442 70 S N 0.080 115.788 115.700 0.014 0.000 2.348 70 S HA -0.135 4.334 4.470 -0.001 0.000 0.221 70 S C 1.823 176.436 174.600 0.021 0.000 1.033 70 S CA 1.219 59.428 58.200 0.014 0.000 1.010 70 S CB -0.288 62.920 63.200 0.014 0.000 0.891 70 S HN 0.401 nan 8.310 nan 0.000 0.442 71 R N 1.250 121.766 120.500 0.027 0.000 2.096 71 R HA -0.109 4.230 4.340 -0.001 0.000 0.240 71 R C 2.403 178.727 176.300 0.040 0.000 1.139 71 R CA 1.502 57.625 56.100 0.038 0.000 0.952 71 R CB -0.319 30.002 30.300 0.035 0.000 0.854 71 R HN 0.405 nan 8.270 nan 0.000 0.436 72 K N 0.084 120.502 120.400 0.031 0.000 2.063 72 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 72 K C 2.201 178.818 176.600 0.029 0.000 1.048 72 K CA 1.426 57.731 56.287 0.030 0.000 0.928 72 K CB -0.216 32.297 32.500 0.022 0.000 0.713 72 K HN 0.170 nan 8.250 nan 0.000 0.442 73 A N 1.219 124.051 122.820 0.020 0.000 1.865 73 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 73 A C 2.442 180.030 177.584 0.006 0.000 1.191 73 A CA 1.675 53.718 52.037 0.010 0.000 0.623 73 A CB -0.800 18.201 19.000 0.002 0.000 0.826 73 A HN 0.082 nan 8.150 nan 0.000 0.444 74 V N -0.350 119.572 119.914 0.013 0.000 2.343 74 V HA -0.213 3.907 4.120 -0.001 0.000 0.247 74 V C 2.830 178.957 176.094 0.055 0.000 1.051 74 V CA 2.289 64.588 62.300 -0.001 0.000 1.036 74 V CB -0.783 31.064 31.823 0.039 0.000 0.654 74 V HN 0.701 nan 8.190 nan 0.000 0.451 75 S N -0.105 115.658 115.700 0.105 0.000 2.351 75 S HA -0.328 4.142 4.470 -0.001 0.000 0.220 75 S C 2.188 176.855 174.600 0.111 0.000 1.035 75 S CA 2.355 60.640 58.200 0.142 0.000 1.031 75 S CB -0.404 62.848 63.200 0.087 0.000 0.928 75 S HN 0.603 nan 8.310 nan 0.000 0.433 76 K N 0.311 120.751 120.400 0.066 0.000 2.173 76 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 76 K C 2.147 178.780 176.600 0.055 0.000 1.046 76 K CA 1.575 57.897 56.287 0.059 0.000 0.929 76 K CB -0.305 32.220 32.500 0.041 0.000 0.720 76 K HN 0.453 nan 8.250 nan 0.000 0.453 77 L N -0.398 120.834 121.223 0.015 0.000 2.005 77 L HA -0.189 4.150 4.340 -0.001 0.000 0.207 77 L C 2.317 179.171 176.870 -0.026 0.000 1.072 77 L CA 1.507 56.321 54.840 -0.042 0.000 0.744 77 L CB -0.616 41.360 42.059 -0.138 0.000 0.895 77 L HN 0.245 nan 8.230 nan 0.000 0.433 78 Y N -0.174 120.126 120.300 0.001 0.000 2.165 78 Y HA -0.304 4.245 4.550 -0.002 0.000 0.286 78 Y C 2.672 178.551 175.900 -0.034 0.000 1.155 78 Y CA 0.919 59.012 58.100 -0.013 0.000 1.164 78 Y CB -0.347 38.104 38.460 -0.016 0.000 0.978 78 Y HN 0.205 nan 8.280 nan 0.000 0.513 79 A N -0.590 122.306 122.820 0.127 0.000 1.892 79 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 79 A C 2.397 179.974 177.584 -0.012 0.000 1.188 79 A CA 2.171 54.207 52.037 -0.001 0.000 0.631 79 A CB -1.153 17.864 19.000 0.028 0.000 0.822 79 A HN 0.400 nan 8.150 nan 0.000 0.447 80 S N -0.758 115.013 115.700 0.119 0.000 2.365 80 S HA -0.220 4.249 4.470 -0.001 0.000 0.225 80 S C 2.026 176.686 174.600 0.101 0.000 1.039 80 S CA 1.886 60.187 58.200 0.168 0.000 1.033 80 S CB -0.283 62.974 63.200 0.094 0.000 0.887 80 S HN 0.648 nan 8.310 nan 0.000 0.447 81 K N 0.832 121.269 120.400 0.062 0.000 2.103 81 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 81 K C 2.194 178.819 176.600 0.042 0.000 1.048 81 K CA 1.173 57.496 56.287 0.060 0.000 0.930 81 K CB -0.319 32.239 32.500 0.097 0.000 0.716 81 K HN 0.331 nan 8.250 nan 0.000 0.444 82 A N 1.070 123.884 122.820 -0.009 0.000 1.835 82 A HA -0.222 4.097 4.320 -0.001 0.000 0.215 82 A C 1.850 179.401 177.584 -0.055 0.000 1.199 82 A CA 1.748 53.740 52.037 -0.075 0.000 0.615 82 A CB -1.059 17.833 19.000 -0.180 0.000 0.838 82 A HN 0.383 nan 8.150 nan 0.000 0.444 83 H N -0.751 118.333 119.070 0.022 0.000 2.325 83 H HA -0.218 4.337 4.556 -0.001 0.000 0.293 83 H C 2.179 177.511 175.328 0.007 0.000 1.106 83 H CA 2.113 58.167 56.048 0.010 0.000 1.247 83 H CB -0.637 29.127 29.762 0.004 0.000 1.359 83 H HN 0.495 nan 8.280 nan 0.000 0.488 84 M N 0.176 119.857 119.600 0.136 0.000 2.082 84 M HA -0.196 4.283 4.480 -0.001 0.000 0.258 84 M C 2.202 178.536 176.300 0.057 0.000 1.069 84 M CA 1.366 56.711 55.300 0.076 0.000 1.102 84 M CB -0.138 32.497 32.600 0.058 0.000 1.336 84 M HN 0.211 nan 8.290 nan 0.000 0.404 85 N N -0.465 118.263 118.700 0.048 0.000 2.188 85 N HA -0.125 4.614 4.740 -0.001 0.000 0.184 85 N C 1.780 177.311 175.510 0.036 0.000 1.018 85 N CA 1.388 54.460 53.050 0.037 0.000 0.858 85 N CB -0.227 38.275 38.487 0.026 0.000 0.989 85 N HN 0.267 nan 8.380 nan 0.000 0.426 86 S N 0.506 116.230 115.700 0.040 0.000 2.368 86 S HA -0.117 4.352 4.470 -0.001 0.000 0.226 86 S C 2.113 176.738 174.600 0.042 0.000 1.044 86 S CA 1.394 59.619 58.200 0.042 0.000 1.062 86 S CB -0.391 62.847 63.200 0.063 0.000 0.931 86 S HN 0.094 nan 8.310 nan 0.000 0.440 87 V N 1.538 121.479 119.914 0.046 0.000 2.343 87 V HA -0.095 4.024 4.120 -0.001 0.000 0.247 87 V C 2.453 178.572 176.094 0.042 0.000 1.051 87 V CA 1.659 63.978 62.300 0.031 0.000 1.036 87 V CB -0.633 31.200 31.823 0.016 0.000 0.654 87 V HN 0.422 nan 8.190 nan 0.000 0.451 88 L N -0.733 120.518 121.223 0.047 0.000 2.046 88 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 88 L C 2.378 179.279 176.870 0.052 0.000 1.077 88 L CA 2.040 56.913 54.840 0.055 0.000 0.747 88 L CB -0.726 41.363 42.059 0.049 0.000 0.896 88 L HN 0.206 nan 8.230 nan 0.000 0.432 89 M N -0.900 118.725 119.600 0.041 0.000 2.065 89 M HA -0.126 4.353 4.480 -0.001 0.000 0.259 89 M C 2.365 178.689 176.300 0.041 0.000 1.069 89 M CA 1.784 57.106 55.300 0.036 0.000 1.110 89 M CB -2.323 30.294 32.600 0.029 0.000 1.328 89 M HN 0.345 nan 8.290 nan 0.000 0.405 90 G N 0.305 109.129 108.800 0.041 0.000 2.503 90 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.221 90 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.221 90 G C 1.508 176.448 174.900 0.065 0.000 1.131 90 G CA 1.095 46.222 45.100 0.045 0.000 0.756 90 G HN 0.298 nan 8.290 nan 0.000 0.572 91 M N 0.144 119.793 119.600 0.081 0.000 2.132 91 M HA 0.069 4.548 4.480 -0.001 0.000 0.263 91 M C 2.301 178.648 176.300 0.078 0.000 1.065 91 M CA 1.149 56.515 55.300 0.111 0.000 1.122 91 M CB -1.016 31.664 32.600 0.133 0.000 1.365 91 M HN 0.252 nan 8.290 nan 0.000 0.411 92 K N 0.300 120.735 120.400 0.058 0.000 2.009 92 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 92 K C 1.917 178.540 176.600 0.039 0.000 1.049 92 K CA 1.829 58.142 56.287 0.042 0.000 0.929 92 K CB -0.099 32.421 32.500 0.034 0.000 0.714 92 K HN 0.191 nan 8.250 nan 0.000 0.440 93 N N 0.396 119.120 118.700 0.040 0.000 2.007 93 N HA -0.216 4.523 4.740 -0.001 0.000 0.197 93 N C 1.743 177.277 175.510 0.040 0.000 1.050 93 N CA 1.684 54.755 53.050 0.035 0.000 0.856 93 N CB -0.199 38.308 38.487 0.034 0.000 1.050 93 N HN 0.129 nan 8.380 nan 0.000 0.423 94 Q N 0.252 120.085 119.800 0.055 0.000 2.224 94 Q HA -0.190 4.149 4.340 -0.001 0.000 0.213 94 Q C 2.214 178.241 176.000 0.045 0.000 0.998 94 Q CA 1.182 57.023 55.803 0.062 0.000 0.895 94 Q CB -0.730 28.069 28.738 0.101 0.000 0.926 94 Q HN 0.551 nan 8.270 nan 0.000 0.417 95 L N -0.604 120.641 121.223 0.037 0.000 2.043 95 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 95 L C 2.315 179.195 176.870 0.017 0.000 1.075 95 L CA 1.458 56.311 54.840 0.021 0.000 0.752 95 L CB -0.638 41.431 42.059 0.018 0.000 0.891 95 L HN 0.159 nan 8.230 nan 0.000 0.432 96 A N -0.662 122.170 122.820 0.020 0.000 1.975 96 A HA 0.043 4.363 4.320 -0.001 0.000 0.215 96 A C 1.310 178.903 177.584 0.016 0.000 1.170 96 A CA 0.113 52.159 52.037 0.015 0.000 0.656 96 A CB -0.319 18.690 19.000 0.015 0.000 0.821 96 A HN 0.146 nan 8.150 nan 0.000 0.449 97 V N 2.861 122.788 119.914 0.020 0.000 2.304 97 V HA 0.037 4.156 4.120 -0.001 0.000 0.239 97 V C 0.609 176.713 176.094 0.018 0.000 1.201 97 V CA -0.348 61.964 62.300 0.020 0.000 1.254 97 V CB -1.864 29.974 31.823 0.026 0.000 1.335 97 V HN 0.411 nan 8.190 nan 0.000 0.491 103 S N -1.963 113.744 115.700 0.012 0.000 3.341 103 S HA 0.797 5.267 4.470 -0.001 0.000 0.326 103 S C -1.515 173.103 174.600 0.031 0.000 1.178 103 S CA -0.591 57.619 58.200 0.018 0.000 1.002 103 S CB 1.129 64.340 63.200 0.018 0.000 1.385 103 S HN 0.682 nan 8.310 nan 0.000 0.710 104 L N 1.723 122.970 121.223 0.040 0.000 2.541 104 L HA 0.480 4.819 4.340 -0.001 0.000 0.266 104 L C -1.186 175.714 176.870 0.049 0.000 0.966 104 L CA -0.317 54.558 54.840 0.058 0.000 0.871 104 L CB 2.017 44.128 42.059 0.087 0.000 1.232 104 L HN 0.539 nan 8.230 nan 0.000 0.408 105 Q N 2.748 122.575 119.800 0.045 0.000 2.214 105 Q HA 0.252 4.591 4.340 -0.001 0.000 0.251 105 Q C -0.020 176.000 176.000 0.033 0.000 0.936 105 Q CA -0.616 55.207 55.803 0.034 0.000 0.894 105 Q CB 1.421 30.176 28.738 0.028 0.000 1.252 105 Q HN 0.431 nan 8.270 nan 0.000 0.448 106 K N 1.395 121.809 120.400 0.023 0.000 2.243 106 K HA 0.188 4.507 4.320 -0.001 0.000 0.232 106 K C -0.776 175.831 176.600 0.012 0.000 1.237 106 K CA -0.017 56.279 56.287 0.016 0.000 1.161 106 K CB -0.111 32.395 32.500 0.010 0.000 1.505 106 K HN 0.297 nan 8.250 nan 0.000 0.271 107 S N 2.449 118.158 115.700 0.016 0.000 3.106 107 S HA -0.082 4.387 4.470 -0.001 0.000 0.304 107 S C 1.300 175.902 174.600 0.004 0.000 1.118 107 S CA 0.380 58.589 58.200 0.014 0.000 1.403 107 S CB -0.024 63.189 63.200 0.021 0.000 1.555 107 S HN 0.740 nan 8.310 nan 0.000 0.584 108 T N 1.617 116.173 114.554 0.003 0.000 3.003 108 T HA -0.171 4.178 4.350 -0.001 0.000 0.270 108 T C 1.610 176.311 174.700 0.000 0.000 1.153 108 T CA 1.324 63.424 62.100 -0.001 0.000 1.089 108 T CB -0.158 68.710 68.868 0.001 0.000 0.838 108 T HN 0.457 nan 8.240 nan 0.000 0.562 109 E N 0.658 120.861 120.200 0.005 0.000 2.016 109 E HA -0.033 4.316 4.350 -0.001 0.000 0.190 109 E C 2.351 178.954 176.600 0.005 0.000 0.985 109 E CA 1.578 57.984 56.400 0.010 0.000 0.802 109 E CB -0.656 29.054 29.700 0.016 0.000 0.762 109 E HN 0.603 nan 8.360 nan 0.000 0.448 110 V N -0.156 119.757 119.914 -0.001 0.000 3.590 110 V HA -0.000 4.119 4.120 -0.001 0.000 0.272 110 V C 1.804 177.873 176.094 -0.041 0.000 1.233 110 V CA 1.073 63.364 62.300 -0.016 0.000 1.182 110 V CB -0.641 31.171 31.823 -0.018 0.000 0.901 110 V HN 0.148 nan 8.190 nan 0.000 0.485 111 M N 1.179 120.760 119.600 -0.033 0.000 2.556 111 M HA 0.111 4.590 4.480 -0.001 0.000 0.264 111 M C 2.114 178.387 176.300 -0.046 0.000 1.163 111 M CA 1.573 56.847 55.300 -0.044 0.000 1.186 111 M CB 0.095 32.676 32.600 -0.032 0.000 1.321 111 M HN 0.421 nan 8.290 nan 0.000 0.485 112 K N -0.140 120.240 120.400 -0.032 0.000 2.305 112 K HA 0.215 4.534 4.320 -0.001 0.000 0.199 112 K C 1.642 178.206 176.600 -0.060 0.000 1.047 112 K CA 1.003 57.268 56.287 -0.037 0.000 0.976 112 K CB -0.273 32.218 32.500 -0.014 0.000 0.765 112 K HN 0.279 nan 8.250 nan 0.000 0.474 113 A N 1.534 124.331 122.820 -0.039 0.000 1.872 113 A HA 0.007 4.326 4.320 -0.001 0.000 0.214 113 A C 1.978 179.486 177.584 -0.126 0.000 1.187 113 A CA 1.030 53.038 52.037 -0.049 0.000 0.614 113 A CB -0.331 18.700 19.000 0.050 0.000 0.826 113 A HN 0.314 nan 8.150 nan 0.000 0.442 114 M N -0.388 119.157 119.600 -0.091 0.000 2.691 114 M HA 0.064 4.543 4.480 -0.001 0.000 0.227 114 M C 1.476 177.709 176.300 -0.110 0.000 1.120 114 M CA 0.812 56.050 55.300 -0.104 0.000 1.034 114 M CB -0.067 32.467 32.600 -0.109 0.000 1.675 114 M HN 0.512 nan 8.290 nan 0.000 0.514 115 Q N -1.566 118.162 119.800 -0.120 0.000 2.353 115 Q HA 0.142 4.482 4.340 -0.001 0.000 0.240 115 Q C 1.593 177.514 176.000 -0.133 0.000 0.868 115 Q CA 1.076 56.816 55.803 -0.105 0.000 0.944 115 Q CB 0.244 28.933 28.738 -0.081 0.000 1.104 115 Q HN 0.455 nan 8.270 nan 0.000 0.531 116 S N -1.007 114.564 115.700 -0.215 0.000 2.535 116 S HA 0.102 4.571 4.470 -0.001 0.000 0.214 116 S C 1.278 175.700 174.600 -0.297 0.000 0.980 116 S CA -0.109 57.913 58.200 -0.297 0.000 0.907 116 S CB 0.213 63.092 63.200 -0.534 0.000 0.790 116 S HN 0.266 nan 8.310 nan 0.000 0.510 117 L N 2.386 123.474 121.223 -0.225 0.000 2.354 117 L HA 0.329 4.668 4.340 -0.001 0.000 0.212 117 L C 1.705 178.526 176.870 -0.082 0.000 1.091 117 L CA 0.711 55.471 54.840 -0.134 0.000 0.828 117 L CB -0.094 41.908 42.059 -0.095 0.000 0.973 117 L HN 0.422 nan 8.230 nan 0.000 0.461 118 V N -0.901 118.963 119.914 -0.084 0.000 3.458 118 V HA 0.035 4.154 4.120 -0.001 0.000 0.318 118 V C 0.705 176.770 176.094 -0.050 0.000 1.182 118 V CA 0.512 62.776 62.300 -0.061 0.000 1.303 118 V CB -1.877 29.910 31.823 -0.060 0.000 1.073 118 V HN 0.643 nan 8.190 nan 0.000 0.418 119 K N 0.030 120.401 120.400 -0.048 0.000 3.209 119 K HA 0.538 4.857 4.320 -0.001 0.000 0.202 119 K C -0.926 175.661 176.600 -0.022 0.000 1.109 119 K CA -0.566 55.700 56.287 -0.034 0.000 0.968 119 K CB 0.448 32.925 32.500 -0.038 0.000 0.732 119 K HN 0.405 nan 8.250 nan 0.000 0.450 120 I N 1.459 122.019 120.570 -0.018 0.000 2.476 120 I HA 0.296 4.465 4.170 -0.001 0.000 0.281 120 I C -1.899 174.211 176.117 -0.011 0.000 1.040 120 I CA -2.446 58.849 61.300 -0.008 0.000 1.094 120 I CB 1.830 39.830 38.000 0.000 0.000 1.219 120 I HN -0.083 nan 8.210 nan 0.000 0.450 121 P HA -0.303 nan 4.420 nan 0.000 0.227 121 P C 0.996 178.290 177.300 -0.010 0.000 1.141 121 P CA 1.846 64.940 63.100 -0.010 0.000 0.964 121 P CB 0.284 31.979 31.700 -0.009 0.000 0.784 122 E N -0.900 119.294 120.200 -0.011 0.000 2.076 122 E HA -0.067 4.282 4.350 -0.001 0.000 0.190 122 E C 2.094 178.688 176.600 -0.009 0.000 0.979 122 E CA 1.056 57.450 56.400 -0.010 0.000 0.807 122 E CB -0.931 28.762 29.700 -0.013 0.000 0.761 122 E HN 0.455 nan 8.360 nan 0.000 0.454 123 I N -1.740 118.824 120.570 -0.010 0.000 3.427 123 I HA 0.045 4.214 4.170 -0.001 0.000 0.288 123 I C 2.106 178.214 176.117 -0.015 0.000 1.249 123 I CA 0.314 61.608 61.300 -0.010 0.000 1.421 123 I CB -0.147 37.848 38.000 -0.007 0.000 1.086 123 I HN -0.020 nan 8.210 nan 0.000 0.448 124 Q N 1.893 121.684 119.800 -0.016 0.000 2.124 124 Q HA -0.321 4.018 4.340 -0.001 0.000 0.215 124 Q C 2.315 178.303 176.000 -0.021 0.000 1.015 124 Q CA 3.161 58.952 55.803 -0.020 0.000 0.890 124 Q CB -0.240 28.488 28.738 -0.017 0.000 0.966 124 Q HN 0.767 nan 8.270 nan 0.000 0.412 125 A N 0.236 123.047 122.820 -0.015 0.000 1.830 125 A HA -0.273 4.046 4.320 -0.001 0.000 0.214 125 A C 2.229 179.803 177.584 -0.017 0.000 1.218 125 A CA 2.910 54.938 52.037 -0.014 0.000 0.628 125 A CB -1.745 17.250 19.000 -0.008 0.000 0.860 125 A HN 0.692 nan 8.150 nan 0.000 0.454 126 T N -2.470 112.077 114.554 -0.013 0.000 2.531 126 T HA -0.380 3.969 4.350 -0.001 0.000 0.261 126 T C 1.695 176.377 174.700 -0.030 0.000 1.141 126 T CA 2.770 64.862 62.100 -0.013 0.000 1.176 126 T CB -0.724 68.142 68.868 -0.004 0.000 0.863 126 T HN 0.194 nan 8.240 nan 0.000 0.424 127 M N 1.508 121.086 119.600 -0.037 0.000 2.422 127 M HA -0.231 4.249 4.480 -0.001 0.000 0.252 127 M C 2.330 178.585 176.300 -0.074 0.000 1.058 127 M CA 2.123 57.387 55.300 -0.060 0.000 1.060 127 M CB -1.137 31.429 32.600 -0.055 0.000 1.305 127 M HN 0.451 nan 8.290 nan 0.000 0.435 128 R N -0.669 119.796 120.500 -0.058 0.000 2.211 128 R HA -0.202 4.137 4.340 -0.001 0.000 0.240 128 R C 2.076 178.342 176.300 -0.058 0.000 1.144 128 R CA 1.877 57.942 56.100 -0.057 0.000 0.992 128 R CB -0.189 30.086 30.300 -0.041 0.000 0.869 128 R HN 0.673 nan 8.270 nan 0.000 0.462 129 E N -0.089 120.080 120.200 -0.051 0.000 2.140 129 E HA -0.073 4.276 4.350 -0.001 0.000 0.191 129 E C 1.922 178.482 176.600 -0.067 0.000 0.973 129 E CA 0.264 56.642 56.400 -0.038 0.000 0.829 129 E CB 0.097 29.789 29.700 -0.013 0.000 0.781 129 E HN 0.326 nan 8.360 nan 0.000 0.466 130 L N 0.541 121.697 121.223 -0.112 0.000 2.056 130 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 130 L C 2.711 179.400 176.870 -0.303 0.000 1.078 130 L CA 1.072 55.766 54.840 -0.244 0.000 0.749 130 L CB -0.463 41.438 42.059 -0.263 0.000 0.901 130 L HN 0.189 nan 8.230 nan 0.000 0.433 131 S N -0.193 115.386 115.700 -0.201 0.000 2.400 131 S HA -0.256 4.213 4.470 -0.001 0.000 0.232 131 S C 2.026 176.539 174.600 -0.144 0.000 1.025 131 S CA 1.714 59.808 58.200 -0.177 0.000 0.993 131 S CB -0.021 63.107 63.200 -0.120 0.000 0.808 131 S HN 0.326 nan 8.310 nan 0.000 0.478 132 K N 0.458 120.796 120.400 -0.104 0.000 2.021 132 K HA -0.014 4.305 4.320 -0.001 0.000 0.205 132 K C 2.076 178.647 176.600 -0.048 0.000 1.047 132 K CA 1.376 57.628 56.287 -0.059 0.000 0.943 132 K CB -0.256 32.228 32.500 -0.028 0.000 0.725 132 K HN 0.371 nan 8.250 nan 0.000 0.439 133 E N 0.211 120.387 120.200 -0.040 0.000 2.169 133 E HA -0.267 4.082 4.350 -0.001 0.000 0.202 133 E C 1.974 178.586 176.600 0.020 0.000 1.016 133 E CA 1.995 58.434 56.400 0.066 0.000 0.817 133 E CB -0.088 29.728 29.700 0.194 0.000 0.736 133 E HN 0.379 nan 8.360 nan 0.000 0.462 134 M N -0.476 118.956 119.600 -0.279 0.000 2.115 134 M HA -0.056 4.423 4.480 -0.001 0.000 0.261 134 M C 2.412 178.663 176.300 -0.082 0.000 1.079 134 M CA 1.010 56.136 55.300 -0.289 0.000 1.143 134 M CB -0.143 32.175 32.600 -0.469 0.000 1.332 134 M HN 0.081 nan 8.290 nan 0.000 0.421 135 M N 0.394 119.941 119.600 -0.087 0.000 2.426 135 M HA -0.242 4.237 4.480 -0.001 0.000 0.261 135 M C 1.771 178.069 176.300 -0.004 0.000 1.068 135 M CA 1.474 56.749 55.300 -0.041 0.000 1.066 135 M CB -0.093 32.480 32.600 -0.046 0.000 1.399 135 M HN 0.155 nan 8.290 nan 0.000 0.449 136 K N 0.252 120.662 120.400 0.017 0.000 1.992 136 K HA -0.122 4.198 4.320 -0.001 0.000 0.227 136 K C 0.799 177.427 176.600 0.047 0.000 1.016 136 K CA 1.773 58.085 56.287 0.041 0.000 1.059 136 K CB -0.159 32.385 32.500 0.073 0.000 0.752 136 K HN 0.291 nan 8.250 nan 0.000 0.449 137 A N -0.034 122.830 122.820 0.074 0.000 2.713 137 A HA 0.393 4.712 4.320 -0.001 0.000 0.296 137 A C 0.094 177.724 177.584 0.078 0.000 1.255 137 A CA 0.215 52.290 52.037 0.064 0.000 0.955 137 A CB 0.437 19.471 19.000 0.058 0.000 1.149 137 A HN 0.591 nan 8.150 nan 0.000 0.538 138 G N -0.237 108.612 108.800 0.080 0.000 3.111 138 G HA2 0.464 4.423 3.960 -0.001 0.000 0.158 138 G HA3 0.464 4.423 3.960 -0.001 0.000 0.158 138 G C 0.114 175.044 174.900 0.049 0.000 1.161 138 G CA -0.026 45.125 45.100 0.085 0.000 1.025 138 G HN 0.439 nan 8.290 nan 0.000 0.619 139 I N 0.704 121.302 120.570 0.047 0.000 3.366 139 I HA 0.243 4.412 4.170 -0.001 0.000 0.283 139 I C 0.124 176.225 176.117 -0.026 0.000 1.290 139 I CA 0.133 61.437 61.300 0.007 0.000 1.353 139 I CB -0.925 37.071 38.000 -0.006 0.000 1.343 139 I HN 0.350 nan 8.210 nan 0.000 0.607 158 E N 1.822 122.023 120.200 0.001 0.000 2.303 158 E HA 0.090 4.440 4.350 -0.001 0.000 0.211 158 E C 0.693 177.294 176.600 0.001 0.000 1.223 158 E CA -0.117 56.284 56.400 0.002 0.000 1.344 158 E CB 0.268 29.970 29.700 0.003 0.000 1.299 158 E HN 0.503 nan 8.360 nan 0.000 0.441 159 E N 0.865 121.065 120.200 0.000 0.000 2.385 159 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 159 E C 0.693 177.293 176.600 -0.001 0.000 1.013 159 E CA 0.465 56.865 56.400 -0.000 0.000 0.866 159 E CB 0.360 30.060 29.700 -0.001 0.000 0.832 159 E HN 0.445 nan 8.360 nan 0.000 0.500 160 E N -0.367 119.832 120.200 -0.002 0.000 2.465 160 E HA 0.115 4.464 4.350 -0.001 0.000 0.191 160 E C 1.195 177.794 176.600 -0.003 0.000 1.053 160 E CA 0.078 56.475 56.400 -0.004 0.000 0.869 160 E CB 0.492 30.189 29.700 -0.006 0.000 0.977 160 E HN 0.067 nan 8.360 nan 0.000 0.483 161 A N 1.838 124.658 122.820 0.000 0.000 2.235 161 A HA -0.113 4.206 4.320 -0.001 0.000 0.208 161 A C 1.798 179.384 177.584 0.003 0.000 1.172 161 A CA 0.376 52.414 52.037 0.002 0.000 0.786 161 A CB -0.474 18.528 19.000 0.004 0.000 0.804 161 A HN 0.289 nan 8.150 nan 0.000 0.479 162 E N -1.021 119.180 120.200 0.002 0.000 2.502 162 E HA 0.107 4.456 4.350 -0.001 0.000 0.194 162 E C 1.311 177.911 176.600 0.001 0.000 1.062 162 E CA 0.401 56.803 56.400 0.003 0.000 0.867 162 E CB -0.144 29.556 29.700 0.002 0.000 0.888 162 E HN 0.613 nan 8.360 nan 0.000 0.510 163 M N -0.122 119.476 119.600 -0.002 0.000 2.449 163 M HA 0.124 4.603 4.480 -0.001 0.000 0.262 163 M C 1.964 178.261 176.300 -0.005 0.000 1.152 163 M CA 0.184 55.479 55.300 -0.008 0.000 1.104 163 M CB 0.419 33.010 32.600 -0.015 0.000 1.416 163 M HN 0.133 nan 8.290 nan 0.000 0.519 164 E N 1.686 121.887 120.200 0.001 0.000 2.047 164 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 164 E C 1.785 178.395 176.600 0.016 0.000 0.987 164 E CA 1.696 58.100 56.400 0.007 0.000 0.799 164 E CB -0.007 29.698 29.700 0.009 0.000 0.752 164 E HN 0.529 nan 8.360 nan 0.000 0.449 165 I N 0.401 120.982 120.570 0.017 0.000 2.099 165 I HA -0.241 3.928 4.170 -0.001 0.000 0.239 165 I C 1.937 178.075 176.117 0.036 0.000 1.066 165 I CA 1.692 63.007 61.300 0.025 0.000 1.324 165 I CB -0.889 37.124 38.000 0.021 0.000 1.037 165 I HN -0.092 nan 8.210 nan 0.000 0.401 166 D N 0.336 120.754 120.400 0.030 0.000 2.228 166 D HA -0.206 4.434 4.640 -0.001 0.000 0.203 166 D C 2.255 178.588 176.300 0.055 0.000 0.988 166 D CA 1.026 55.050 54.000 0.040 0.000 0.864 166 D CB -0.215 40.595 40.800 0.016 0.000 0.928 166 D HN 0.424 nan 8.370 nan 0.000 0.469 167 R N 0.035 120.554 120.500 0.033 0.000 2.056 167 R HA -0.023 4.316 4.340 -0.001 0.000 0.227 167 R C 2.471 178.835 176.300 0.108 0.000 1.149 167 R CA 0.924 57.046 56.100 0.037 0.000 0.937 167 R CB -0.210 30.093 30.300 0.007 0.000 0.835 167 R HN 0.166 nan 8.270 nan 0.000 0.430 168 I N 1.262 121.878 120.570 0.077 0.000 2.335 168 I HA -0.303 3.866 4.170 -0.001 0.000 0.251 168 I C 2.307 178.479 176.117 0.091 0.000 1.129 168 I CA 1.114 62.461 61.300 0.078 0.000 1.402 168 I CB -0.605 37.425 38.000 0.049 0.000 1.069 168 I HN 0.255 nan 8.210 nan 0.000 0.424 169 L N 0.434 121.715 121.223 0.096 0.000 1.956 169 L HA -0.265 4.074 4.340 -0.001 0.000 0.216 169 L C 2.708 179.643 176.870 0.109 0.000 1.073 169 L CA 1.861 56.753 54.840 0.086 0.000 0.762 169 L CB -0.718 41.395 42.059 0.089 0.000 0.889 169 L HN 0.124 nan 8.230 nan 0.000 0.433 170 F N 1.022 120.973 119.950 0.002 0.000 2.065 170 F HA -0.286 4.241 4.527 -0.001 0.000 0.298 170 F C 2.278 178.079 175.800 0.002 0.000 1.112 170 F CA 1.782 59.784 58.000 0.002 0.000 1.212 170 F CB -0.180 38.821 39.000 0.002 0.000 0.975 170 F HN 0.113 nan 8.300 nan 0.000 0.476 171 E N 1.144 121.502 120.200 0.264 0.000 2.495 171 E HA -0.043 4.307 4.350 -0.001 0.000 0.204 171 E C 0.214 176.840 176.600 0.044 0.000 1.163 171 E CA 0.517 57.005 56.400 0.146 0.000 0.922 171 E CB -0.664 29.113 29.700 0.127 0.000 0.918 171 E HN 0.522 nan 8.360 nan 0.000 0.537 172 I N 0.000 120.570 120.570 -0.000 0.000 2.984 172 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 172 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 172 I CB 0.000 38.001 38.000 0.002 0.000 1.214 172 I HN 0.000 nan 8.210 nan 0.000 0.494