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 2frp_1_D DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALKPESD ITFSKQTANV KTIAHWVQAS RQVMDDAPML DATA SEQUENCE QSYINNRLMY GLALKEEGQL LNGDGTGDNL EGLNKVATAY DTSLNATGDT DATA SEQUENCE RADIIAHAIY QVTESEFSAS GIVLNPRDWH NIALLKDNEG RYIFGGPQAF DATA SEQUENCE TSNIMWGLPV VPTKAQAAGT FTVGGFDMAS QVWDRMDATV EVSREDRDNF DATA SEQUENCE VKNMLTILCE ERLALAHYRP TAIIKGTFSS 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.599 174.600 -0.002 0.000 1.055 104 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 105 L N 3.804 125.026 121.223 -0.002 0.000 2.589 105 L HA 0.700 5.040 4.340 0.000 0.000 0.244 105 L C 0.748 177.617 176.870 -0.002 0.000 1.159 105 L CA 0.352 55.191 54.840 -0.002 0.000 1.074 105 L CB 0.119 42.177 42.059 -0.002 0.000 1.391 105 L HN 1.016 nan 8.230 nan 0.000 0.423 106 G N 0.230 109.029 108.800 -0.002 0.000 2.588 106 G HA2 0.329 4.289 3.960 0.000 0.000 0.281 106 G HA3 0.329 4.289 3.960 0.000 0.000 0.281 106 G C 0.379 175.277 174.900 -0.003 0.000 1.236 106 G CA 0.139 45.238 45.100 -0.002 0.000 0.969 106 G HN 0.545 nan 8.290 nan 0.000 0.504 107 S N -0.488 115.211 115.700 -0.003 0.000 2.552 107 S HA 0.216 4.686 4.470 0.000 0.000 0.246 107 S C -0.010 174.588 174.600 -0.003 0.000 1.019 107 S CA -0.581 57.617 58.200 -0.003 0.000 1.045 107 S CB -0.117 63.081 63.200 -0.003 0.000 0.784 107 S HN 0.475 nan 8.310 nan 0.000 0.453 108 D N 1.414 121.812 120.400 -0.003 0.000 2.414 108 D HA 0.391 5.031 4.640 0.000 0.000 0.251 108 D C 1.542 177.840 176.300 -0.003 0.000 1.252 108 D CA 0.233 54.231 54.000 -0.003 0.000 0.999 108 D CB 0.847 41.646 40.800 -0.003 0.000 1.093 108 D HN 0.340 nan 8.370 nan 0.000 0.515 109 A N 0.683 123.501 122.820 -0.003 0.000 1.873 109 A HA -0.173 4.147 4.320 0.000 0.000 0.215 109 A C 1.255 178.837 177.584 -0.003 0.000 1.186 109 A CA 1.643 53.678 52.037 -0.004 0.000 0.616 109 A CB -0.433 18.565 19.000 -0.004 0.000 0.823 109 A HN 0.625 nan 8.150 nan 0.000 0.442 110 D N -0.719 119.679 120.400 -0.003 0.000 2.346 110 D HA 0.167 4.807 4.640 0.000 0.000 0.248 110 D C 0.513 176.811 176.300 -0.003 0.000 1.173 110 D CA 0.855 54.854 54.000 -0.003 0.000 0.878 110 D CB -0.050 40.749 40.800 -0.003 0.000 0.919 110 D HN 0.228 nan 8.370 nan 0.000 0.513 111 S N -1.328 114.370 115.700 -0.003 0.000 3.642 111 S HA 0.616 5.086 4.470 0.000 0.000 0.312 111 S C 0.489 175.087 174.600 -0.003 0.000 1.117 111 S CA 0.017 58.216 58.200 -0.003 0.000 1.104 111 S CB 0.382 63.580 63.200 -0.003 0.000 1.397 111 S HN 0.028 nan 8.310 nan 0.000 0.756 112 A N 0.303 123.121 122.820 -0.003 0.000 2.239 112 A HA 0.275 4.595 4.320 0.000 0.000 0.209 112 A C 1.691 179.273 177.584 -0.003 0.000 1.171 112 A CA 1.219 53.255 52.037 -0.003 0.000 0.768 112 A CB -1.333 17.665 19.000 -0.003 0.000 0.790 112 A HN 0.891 nan 8.150 nan 0.000 0.478 113 G N -0.729 108.069 108.800 -0.003 0.000 2.509 113 G HA2 -0.053 3.908 3.960 0.000 0.000 0.218 113 G HA3 -0.053 3.908 3.960 0.000 0.000 0.218 113 G C 1.283 176.181 174.900 -0.004 0.000 1.124 113 G CA 0.951 46.049 45.100 -0.004 0.000 0.776 113 G HN 0.485 nan 8.290 nan 0.000 0.547 114 S N -0.026 115.672 115.700 -0.004 0.000 2.660 114 S HA 0.190 4.660 4.470 0.000 0.000 0.223 114 S C 1.717 176.315 174.600 -0.004 0.000 0.963 114 S CA 0.073 58.270 58.200 -0.004 0.000 0.932 114 S CB 0.053 63.250 63.200 -0.004 0.000 0.775 114 S HN 0.313 nan 8.310 nan 0.000 0.531 115 L N 0.254 121.474 121.223 -0.004 0.000 2.515 115 L HA 0.366 4.706 4.340 0.000 0.000 0.223 115 L C 0.052 176.919 176.870 -0.004 0.000 1.079 115 L CA 0.385 55.223 54.840 -0.004 0.000 0.857 115 L CB 0.240 42.297 42.059 -0.004 0.000 1.050 115 L HN 0.235 nan 8.230 nan 0.000 0.476 116 I N 0.566 121.134 120.570 -0.004 0.000 2.325 116 I HA 0.136 4.306 4.170 0.000 0.000 0.291 116 I C -0.148 175.965 176.117 -0.005 0.000 1.019 116 I CA -0.368 60.929 61.300 -0.005 0.000 1.302 116 I CB 0.855 38.852 38.000 -0.005 0.000 1.401 116 I HN 0.006 nan 8.210 nan 0.000 0.485 117 Q N 6.892 126.689 119.800 -0.006 0.000 2.296 117 Q HA 0.395 4.735 4.340 0.000 0.000 0.257 117 Q C -2.113 173.883 176.000 -0.007 0.000 0.942 117 Q CA -1.734 54.065 55.803 -0.007 0.000 0.939 117 Q CB 1.255 29.989 28.738 -0.007 0.000 1.198 117 Q HN 0.387 nan 8.270 nan 0.000 0.429 118 P HA 0.017 nan 4.420 nan 0.000 0.264 118 P C -0.219 177.075 177.300 -0.010 0.000 1.183 118 P CA 0.158 63.253 63.100 -0.009 0.000 0.763 118 P CB 0.428 32.123 31.700 -0.010 0.000 0.807 119 M N 3.089 122.683 119.600 -0.009 0.000 2.219 119 M HA 0.018 4.498 4.480 0.000 0.000 0.353 119 M C 0.006 176.299 176.300 -0.012 0.000 1.304 119 M CA -0.054 55.240 55.300 -0.010 0.000 1.115 119 M CB 0.384 32.979 32.600 -0.009 0.000 1.664 119 M HN 0.278 nan 8.290 nan 0.000 0.459 120 Q N 4.769 124.561 119.800 -0.013 0.000 2.286 120 Q HA 0.293 4.633 4.340 0.000 0.000 0.257 120 Q C -0.634 175.356 176.000 -0.017 0.000 0.941 120 Q CA -0.005 55.788 55.803 -0.016 0.000 0.912 120 Q CB 0.899 29.627 28.738 -0.017 0.000 1.192 120 Q HN 0.602 nan 8.270 nan 0.000 0.410 121 I N 5.329 125.887 120.570 -0.019 0.000 2.281 121 I HA 0.209 4.379 4.170 0.000 0.000 0.293 121 I C -1.879 174.224 176.117 -0.023 0.000 1.085 121 I CA -2.246 59.043 61.300 -0.019 0.000 1.257 121 I CB 0.058 38.047 38.000 -0.019 0.000 1.430 121 I HN 0.198 nan 8.210 nan 0.000 0.489 122 P HA 0.317 nan 4.420 nan 0.000 0.261 122 P C 0.349 177.634 177.300 -0.024 0.000 1.183 122 P CA 0.568 63.655 63.100 -0.021 0.000 0.761 122 P CB 0.448 32.139 31.700 -0.015 0.000 0.785 123 G N 2.093 110.873 108.800 -0.033 0.000 2.629 123 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 123 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 123 G C -1.055 173.809 174.900 -0.060 0.000 1.232 123 G CA -0.955 44.123 45.100 -0.037 0.000 0.803 123 G HN 0.478 nan 8.290 nan 0.000 0.638 124 I N 0.461 120.984 120.570 -0.078 0.000 2.493 124 I HA 0.477 4.647 4.170 0.000 0.000 0.298 124 I C 0.601 176.690 176.117 -0.046 0.000 0.998 124 I CA -1.034 60.195 61.300 -0.118 0.000 1.137 124 I CB 1.928 39.748 38.000 -0.299 0.000 1.310 124 I HN 0.397 nan 8.210 nan 0.000 0.445 125 I N 5.902 126.451 120.570 -0.035 0.000 2.308 125 I HA 0.231 4.401 4.170 0.000 0.000 0.293 125 I C 0.053 176.189 176.117 0.030 0.000 1.078 125 I CA 0.040 61.339 61.300 -0.002 0.000 1.292 125 I CB 0.361 38.356 38.000 -0.009 0.000 1.423 125 I HN 0.426 nan 8.210 nan 0.000 0.493 126 M N 7.080 126.712 119.600 0.053 0.000 2.216 126 M HA 0.333 4.813 4.480 0.000 0.000 0.356 126 M C -1.828 174.480 176.300 0.013 0.000 1.205 126 M CA -1.407 53.933 55.300 0.066 0.000 1.122 126 M CB 0.774 33.405 32.600 0.052 0.000 1.571 126 M HN 0.296 nan 8.290 nan 0.000 0.464 127 P HA 0.121 nan 4.420 nan 0.000 0.288 127 P C -0.250 177.032 177.300 -0.029 0.000 1.291 127 P CA -0.389 62.713 63.100 0.004 0.000 0.766 127 P CB 0.170 31.888 31.700 0.030 0.000 1.242 128 G N 0.170 108.963 108.800 -0.013 0.000 2.254 128 G HA2 0.214 4.174 3.960 0.000 0.000 0.253 128 G HA3 0.214 4.174 3.960 0.000 0.000 0.253 128 G C -0.621 174.242 174.900 -0.063 0.000 1.246 128 G CA -0.100 44.986 45.100 -0.023 0.000 0.946 128 G HN 0.356 nan 8.290 nan 0.000 0.474 129 L N 3.617 124.764 121.223 -0.128 0.000 2.282 129 L HA 0.331 4.671 4.340 0.000 0.000 0.287 129 L C 1.107 177.929 176.870 -0.080 0.000 1.075 129 L CA -0.668 54.013 54.840 -0.265 0.000 0.839 129 L CB 0.351 42.241 42.059 -0.282 0.000 1.219 129 L HN 0.594 nan 8.230 nan 0.000 0.434 130 R N 3.562 124.121 120.500 0.097 0.000 2.570 130 R HA 0.089 4.429 4.340 0.000 0.000 0.277 130 R C 0.023 176.398 176.300 0.127 0.000 1.039 130 R CA -0.070 56.123 56.100 0.156 0.000 1.065 130 R CB 0.358 30.794 30.300 0.227 0.000 0.964 130 R HN 0.612 nan 8.270 nan 0.000 0.428 131 R N 5.348 125.878 120.500 0.049 0.000 2.242 131 R HA 0.134 4.474 4.340 0.000 0.000 0.334 131 R C -0.431 175.878 176.300 0.014 0.000 1.071 131 R CA -0.339 55.774 56.100 0.021 0.000 0.922 131 R CB 0.314 30.608 30.300 -0.010 0.000 1.023 131 R HN 0.551 nan 8.270 nan 0.000 0.458 132 L N 4.375 125.612 121.223 0.023 0.000 2.456 132 L HA 0.123 4.463 4.340 0.000 0.000 0.272 132 L C 1.265 178.114 176.870 -0.036 0.000 1.189 132 L CA 0.147 54.985 54.840 -0.004 0.000 0.846 132 L CB 1.150 43.213 42.059 0.006 0.000 1.111 132 L HN 0.909 nan 8.230 nan 0.000 0.475 133 T N -2.195 112.323 114.554 -0.061 0.000 3.449 133 T HA 0.132 4.482 4.350 0.000 0.000 0.268 133 T C 1.624 176.257 174.700 -0.111 0.000 0.996 133 T CA -0.274 61.773 62.100 -0.089 0.000 1.125 133 T CB -0.040 68.762 68.868 -0.110 0.000 1.172 133 T HN 0.226 nan 8.240 nan 0.000 0.430 134 I N 2.599 123.096 120.570 -0.122 0.000 2.121 134 I HA -0.279 3.891 4.170 0.000 0.000 0.243 134 I C 2.765 178.817 176.117 -0.109 0.000 1.047 134 I CA 2.108 63.325 61.300 -0.137 0.000 1.308 134 I CB -1.091 36.845 38.000 -0.106 0.000 1.015 134 I HN 0.365 nan 8.210 nan 0.000 0.410 135 R N 0.791 121.242 120.500 -0.082 0.000 2.091 135 R HA -0.191 4.149 4.340 0.000 0.000 0.238 135 R C 1.760 178.015 176.300 -0.076 0.000 1.136 135 R CA 1.897 57.954 56.100 -0.072 0.000 0.959 135 R CB -0.160 30.105 30.300 -0.058 0.000 0.856 135 R HN 0.422 nan 8.270 nan 0.000 0.437 136 D N 0.363 120.719 120.400 -0.074 0.000 2.348 136 D HA -0.102 4.538 4.640 0.000 0.000 0.216 136 D C 1.720 177.978 176.300 -0.070 0.000 0.970 136 D CA 0.700 54.659 54.000 -0.068 0.000 0.889 136 D CB 0.152 40.916 40.800 -0.060 0.000 0.912 136 D HN 0.365 nan 8.370 nan 0.000 0.524 137 L N 0.160 121.330 121.223 -0.089 0.000 2.313 137 L HA 0.052 4.392 4.340 0.000 0.000 0.214 137 L C 1.257 178.116 176.870 -0.018 0.000 1.119 137 L CA 0.428 55.220 54.840 -0.079 0.000 0.809 137 L CB 0.015 41.958 42.059 -0.194 0.000 0.933 137 L HN -0.083 nan 8.230 nan 0.000 0.449 138 L N -1.105 120.091 121.223 -0.045 0.000 2.492 138 L HA 0.566 4.906 4.340 0.000 0.000 0.263 138 L C 0.325 177.132 176.870 -0.105 0.000 1.062 138 L CA -0.860 53.944 54.840 -0.060 0.000 0.817 138 L CB 0.680 42.685 42.059 -0.090 0.000 1.441 138 L HN -0.176 nan 8.230 nan 0.000 0.493 139 A N 0.113 122.836 122.820 -0.161 0.000 2.320 139 A HA 0.410 4.730 4.320 0.000 0.000 0.287 139 A C -0.517 176.898 177.584 -0.281 0.000 1.181 139 A CA -0.325 51.592 52.037 -0.199 0.000 0.831 139 A CB 0.168 19.041 19.000 -0.212 0.000 1.102 139 A HN 0.694 nan 8.150 nan 0.000 0.513 140 Q N 1.842 121.502 119.800 -0.235 0.000 2.503 140 Q HA 0.457 4.797 4.340 0.000 0.000 0.227 140 Q C 0.414 176.234 176.000 -0.301 0.000 1.109 140 Q CA -0.111 55.547 55.803 -0.242 0.000 0.922 140 Q CB 1.375 30.027 28.738 -0.142 0.000 1.249 140 Q HN 0.831 nan 8.270 nan 0.000 0.530 141 G N 1.814 110.296 108.800 -0.531 0.000 2.454 141 G HA2 0.670 4.630 3.960 0.000 0.000 0.329 141 G HA3 0.670 4.630 3.960 0.000 0.000 0.329 141 G C -0.847 173.902 174.900 -0.252 0.000 1.177 141 G CA -0.865 43.880 45.100 -0.592 0.000 0.951 141 G HN 0.576 nan 8.290 nan 0.000 0.485 142 R N -0.675 119.868 120.500 0.072 0.000 2.670 142 R HA 0.782 5.122 4.340 0.000 0.000 0.289 142 R C -0.597 175.961 176.300 0.429 0.000 0.965 142 R CA -0.724 55.528 56.100 0.252 0.000 0.899 142 R CB 1.966 32.337 30.300 0.119 0.000 1.173 142 R HN 0.476 nan 8.270 nan 0.000 0.456 143 T N -0.714 114.045 114.554 0.343 0.000 2.735 143 T HA 0.440 4.790 4.350 0.000 0.000 0.262 143 T C 0.105 174.863 174.700 0.097 0.000 0.955 143 T CA 0.060 62.273 62.100 0.188 0.000 1.022 143 T CB 0.997 69.906 68.868 0.068 0.000 1.455 143 T HN 0.803 nan 8.240 nan 0.000 0.583 144 S N -0.617 115.107 115.700 0.040 0.000 2.857 144 S HA 0.361 4.831 4.470 0.000 0.000 0.238 144 S C -0.164 174.438 174.600 0.004 0.000 0.875 144 S CA -0.546 57.670 58.200 0.027 0.000 1.368 144 S CB -0.085 63.131 63.200 0.026 0.000 1.238 144 S HN 0.432 nan 8.310 nan 0.000 0.635 145 S N 2.505 118.196 115.700 -0.014 0.000 2.751 145 S HA 0.502 4.972 4.470 0.000 0.000 0.310 145 S C 0.579 175.164 174.600 -0.024 0.000 1.128 145 S CA -0.598 57.586 58.200 -0.027 0.000 0.931 145 S CB 1.129 64.298 63.200 -0.052 0.000 1.177 145 S HN 0.491 nan 8.310 nan 0.000 0.530 146 N N 0.284 118.968 118.700 -0.027 0.000 2.336 146 N HA 0.258 4.998 4.740 0.000 0.000 0.189 146 N C -0.172 175.321 175.510 -0.029 0.000 1.113 146 N CA 0.080 53.118 53.050 -0.019 0.000 0.858 146 N CB 0.363 38.842 38.487 -0.013 0.000 0.970 146 N HN 0.568 nan 8.380 nan 0.000 0.471 147 A N -0.009 122.779 122.820 -0.054 0.000 2.566 147 A HA 0.660 4.980 4.320 0.000 0.000 0.290 147 A C -1.949 175.564 177.584 -0.118 0.000 1.071 147 A CA -0.739 51.258 52.037 -0.067 0.000 0.658 147 A CB 0.722 19.690 19.000 -0.054 0.000 1.285 147 A HN 0.112 nan 8.150 nan 0.000 0.427 148 L N 0.315 121.464 121.223 -0.124 0.000 2.408 148 L HA 0.601 4.941 4.340 0.000 0.000 0.268 148 L C -0.715 176.086 176.870 -0.115 0.000 0.986 148 L CA -0.350 54.388 54.840 -0.170 0.000 0.820 148 L CB 2.410 44.304 42.059 -0.275 0.000 1.303 148 L HN 0.807 nan 8.230 nan 0.000 0.411 149 E N 2.693 122.823 120.200 -0.117 0.000 2.220 149 E HA 0.365 4.715 4.350 0.000 0.000 0.256 149 E C -1.730 174.828 176.600 -0.069 0.000 0.881 149 E CA -0.606 55.709 56.400 -0.141 0.000 0.766 149 E CB 1.826 31.453 29.700 -0.122 0.000 1.187 149 E HN 0.408 nan 8.360 nan 0.000 0.419 150 Y N -0.513 119.754 120.300 -0.056 0.000 2.487 150 Y HA 0.728 5.278 4.550 0.000 0.000 0.337 150 Y C -0.639 175.237 175.900 -0.040 0.000 1.076 150 Y CA -1.379 56.676 58.100 -0.075 0.000 1.115 150 Y CB 0.786 39.176 38.460 -0.117 0.000 1.235 150 Y HN 0.045 nan 8.280 nan 0.000 0.468 151 V N 3.356 123.367 119.914 0.162 0.000 2.495 151 V HA 0.684 4.804 4.120 0.000 0.000 0.298 151 V C -0.582 175.634 176.094 0.203 0.000 1.031 151 V CA -0.900 61.481 62.300 0.135 0.000 0.871 151 V CB 1.203 33.075 31.823 0.081 0.000 0.988 151 V HN 0.924 nan 8.190 nan 0.000 0.432 152 R N 1.949 122.577 120.500 0.214 0.000 2.750 152 R HA 0.628 4.968 4.340 0.000 0.000 0.281 152 R C -0.479 175.873 176.300 0.086 0.000 0.972 152 R CA -0.746 55.450 56.100 0.161 0.000 0.912 152 R CB 1.795 32.193 30.300 0.162 0.000 1.187 152 R HN 0.697 nan 8.270 nan 0.000 0.464 153 E N 1.705 121.877 120.200 -0.048 0.000 2.351 153 E HA -0.069 4.281 4.350 0.000 0.000 0.266 153 E C -0.284 176.173 176.600 -0.239 0.000 1.031 153 E CA -0.025 56.141 56.400 -0.389 0.000 0.911 153 E CB 0.854 30.350 29.700 -0.340 0.000 0.986 153 E HN 0.711 nan 8.360 nan 0.000 0.446 154 E N 3.294 123.325 120.200 -0.282 0.000 2.022 154 E HA 0.025 4.375 4.350 0.000 0.000 0.193 154 E C -0.400 176.144 176.600 -0.093 0.000 0.969 154 E CA 0.732 57.058 56.400 -0.124 0.000 0.834 154 E CB 0.336 29.990 29.700 -0.076 0.000 0.798 154 E HN 0.342 nan 8.360 nan 0.000 0.467 155 V N 2.269 122.126 119.914 -0.095 0.000 2.350 155 V HA 0.263 4.383 4.120 0.000 0.000 0.285 155 V C -0.731 175.390 176.094 0.046 0.000 1.014 155 V CA -0.539 61.750 62.300 -0.019 0.000 0.831 155 V CB 1.063 32.883 31.823 -0.006 0.000 1.000 155 V HN 0.282 nan 8.190 nan 0.000 0.433 156 F N 4.149 124.032 119.950 -0.111 0.000 2.334 156 F HA 0.320 4.847 4.527 0.000 0.000 0.365 156 F C 0.628 176.398 175.800 -0.051 0.000 1.124 156 F CA -0.649 57.297 58.000 -0.091 0.000 1.166 156 F CB 0.626 39.577 39.000 -0.083 0.000 1.355 156 F HN 0.478 nan 8.300 nan 0.000 0.532 157 T N 4.192 118.863 114.554 0.195 0.000 2.987 157 T HA -0.019 4.331 4.350 0.000 0.000 0.288 157 T C -0.028 174.606 174.700 -0.111 0.000 0.981 157 T CA -0.167 61.928 62.100 -0.007 0.000 1.031 157 T CB -0.517 68.373 68.868 0.037 0.000 0.976 157 T HN 0.479 nan 8.240 nan 0.000 0.612 158 N N 3.247 121.679 118.700 -0.447 0.000 2.437 158 N HA 0.126 4.866 4.740 0.000 0.000 0.243 158 N C 0.442 175.824 175.510 -0.212 0.000 1.041 158 N CA -0.370 52.389 53.050 -0.486 0.000 0.940 158 N CB 0.360 38.322 38.487 -0.873 0.000 1.133 158 N HN 0.223 nan 8.380 nan 0.000 0.506 159 N N 1.965 120.608 118.700 -0.095 0.000 2.234 159 N HA 0.123 4.863 4.740 0.000 0.000 0.227 159 N C -0.522 174.967 175.510 -0.035 0.000 1.151 159 N CA -0.184 52.833 53.050 -0.055 0.000 0.865 159 N CB 0.649 39.121 38.487 -0.025 0.000 1.066 159 N HN 0.577 nan 8.380 nan 0.000 0.515 160 A N 0.641 123.439 122.820 -0.036 0.000 2.546 160 A HA 0.112 4.432 4.320 0.000 0.000 0.243 160 A C 0.369 177.941 177.584 -0.020 0.000 1.063 160 A CA 0.648 52.677 52.037 -0.013 0.000 0.757 160 A CB 0.387 19.384 19.000 -0.005 0.000 0.991 160 A HN 0.221 nan 8.150 nan 0.000 0.503 161 D N 0.825 121.219 120.400 -0.010 0.000 2.759 161 D HA 0.371 5.011 4.640 0.000 0.000 0.321 161 D C -1.138 175.159 176.300 -0.005 0.000 1.267 161 D CA -0.368 53.626 54.000 -0.011 0.000 0.933 161 D CB 1.900 42.692 40.800 -0.013 0.000 1.431 161 D HN 0.288 nan 8.370 nan 0.000 0.504 162 V N 1.333 121.244 119.914 -0.005 0.000 2.555 162 V HA 0.279 4.399 4.120 0.000 0.000 0.286 162 V C 0.187 176.280 176.094 -0.001 0.000 1.044 162 V CA -0.341 61.957 62.300 -0.002 0.000 1.026 162 V CB 1.167 32.987 31.823 -0.003 0.000 0.981 162 V HN 0.259 nan 8.190 nan 0.000 0.480 163 V N 4.401 124.316 119.914 0.001 0.000 2.417 163 V HA 0.680 4.800 4.120 0.000 0.000 0.291 163 V C 0.586 176.681 176.094 0.002 0.000 1.024 163 V CA -0.643 61.659 62.300 0.002 0.000 0.861 163 V CB 1.506 33.332 31.823 0.004 0.000 0.985 163 V HN 1.037 nan 8.190 nan 0.000 0.436 164 A N 3.377 126.197 122.820 0.001 0.000 2.386 164 A HA 0.344 4.664 4.320 0.000 0.000 0.246 164 A C 0.381 177.966 177.584 0.002 0.000 1.089 164 A CA -0.134 51.903 52.037 0.001 0.000 0.790 164 A CB 0.133 19.133 19.000 0.000 0.000 1.042 164 A HN 0.922 nan 8.150 nan 0.000 0.497 165 E N 0.652 120.853 120.200 0.002 0.000 2.413 165 E HA 0.146 4.496 4.350 0.000 0.000 0.263 165 E C 0.160 176.762 176.600 0.002 0.000 1.015 165 E CA 0.397 56.799 56.400 0.002 0.000 0.916 165 E CB 0.179 29.880 29.700 0.002 0.000 0.947 165 E HN 0.633 nan 8.360 nan 0.000 0.440 166 K N 0.154 120.556 120.400 0.003 0.000 3.177 166 K HA -0.247 4.073 4.320 0.000 0.000 0.266 166 K C -1.088 175.514 176.600 0.003 0.000 0.937 166 K CA 0.925 57.214 56.287 0.003 0.000 0.702 166 K CB -2.216 30.285 32.500 0.002 0.000 1.365 166 K HN 0.356 nan 8.250 nan 0.000 0.466 167 A N 0.379 123.201 122.820 0.003 0.000 2.485 167 A HA 0.708 5.028 4.320 0.000 0.000 0.292 167 A C -0.693 176.894 177.584 0.004 0.000 1.147 167 A CA -0.995 51.044 52.037 0.003 0.000 0.750 167 A CB 1.189 20.190 19.000 0.002 0.000 1.331 167 A HN 0.429 nan 8.150 nan 0.000 0.419 168 L N 1.032 122.257 121.223 0.004 0.000 2.455 168 L HA 0.269 4.609 4.340 0.000 0.000 0.272 168 L C 0.258 177.131 176.870 0.006 0.000 1.174 168 L CA 0.518 55.361 54.840 0.005 0.000 0.869 168 L CB 0.019 42.081 42.059 0.005 0.000 1.130 168 L HN 0.608 nan 8.230 nan 0.000 0.474 169 K N 5.271 125.676 120.400 0.008 0.000 2.098 169 K HA 0.453 4.773 4.320 0.000 0.000 0.257 169 K C -2.209 174.397 176.600 0.011 0.000 0.999 169 K CA -1.622 54.670 56.287 0.009 0.000 0.924 169 K CB 0.188 32.695 32.500 0.012 0.000 1.028 169 K HN 0.490 nan 8.250 nan 0.000 0.466 170 P HA 0.084 nan 4.420 nan 0.000 0.275 170 P C -1.004 176.308 177.300 0.021 0.000 1.228 170 P CA -0.271 62.837 63.100 0.012 0.000 0.786 170 P CB 0.595 32.299 31.700 0.007 0.000 0.927 171 E N 1.218 121.431 120.200 0.022 0.000 2.156 171 E HA 0.398 4.748 4.350 0.000 0.000 0.279 171 E C -1.020 175.606 176.600 0.043 0.000 0.965 171 E CA -0.493 55.927 56.400 0.032 0.000 0.789 171 E CB 0.620 30.336 29.700 0.028 0.000 1.098 171 E HN 0.284 nan 8.360 nan 0.000 0.397 172 S N 3.402 119.143 115.700 0.069 0.000 2.482 172 S HA 0.333 4.803 4.470 0.000 0.000 0.303 172 S C -1.126 173.551 174.600 0.128 0.000 1.091 172 S CA -0.833 57.430 58.200 0.106 0.000 1.057 172 S CB 1.557 64.856 63.200 0.164 0.000 1.031 172 S HN 0.590 nan 8.310 nan 0.000 0.485 173 D N 1.219 121.702 120.400 0.137 0.000 2.433 173 D HA 0.648 5.288 4.640 0.000 0.000 0.236 173 D C -0.945 175.451 176.300 0.161 0.000 1.026 173 D CA -0.486 53.587 54.000 0.122 0.000 0.884 173 D CB 1.099 41.947 40.800 0.080 0.000 1.384 173 D HN 0.394 nan 8.370 nan 0.000 0.477 174 I N 0.826 121.461 120.570 0.108 0.000 2.785 174 I HA 0.424 4.594 4.170 0.000 0.000 0.302 174 I C -0.228 175.901 176.117 0.020 0.000 1.069 174 I CA -0.668 60.651 61.300 0.032 0.000 1.045 174 I CB 2.491 40.456 38.000 -0.059 0.000 1.236 174 I HN 0.188 nan 8.210 nan 0.000 0.429 175 T N 3.497 117.966 114.554 -0.142 0.000 2.907 175 T HA 0.707 5.057 4.350 0.000 0.000 0.292 175 T C -0.927 173.570 174.700 -0.338 0.000 1.043 175 T CA -0.464 61.595 62.100 -0.070 0.000 1.003 175 T CB 1.682 70.532 68.868 -0.030 0.000 1.084 175 T HN 0.188 nan 8.240 nan 0.000 0.483 176 F N 0.652 120.601 119.950 -0.002 0.000 2.664 176 F HA 0.785 5.312 4.527 0.000 0.000 0.329 176 F C 0.197 175.992 175.800 -0.008 0.000 1.090 176 F CA -0.704 57.292 58.000 -0.007 0.000 0.978 176 F CB 2.154 41.143 39.000 -0.018 0.000 1.378 176 F HN 0.669 nan 8.300 nan 0.000 0.495 177 S N 0.096 115.916 115.700 0.200 0.000 2.543 177 S HA 0.398 4.868 4.470 0.000 0.000 0.274 177 S C -1.603 173.021 174.600 0.040 0.000 1.149 177 S CA -1.172 57.078 58.200 0.084 0.000 0.866 177 S CB 1.814 65.039 63.200 0.041 0.000 1.111 177 S HN 0.703 nan 8.310 nan 0.000 0.457 178 K N 1.814 122.202 120.400 -0.020 0.000 2.264 178 K HA 0.280 4.600 4.320 0.000 0.000 0.277 178 K C -0.788 175.708 176.600 -0.173 0.000 1.067 178 K CA -0.392 55.840 56.287 -0.091 0.000 0.900 178 K CB 0.507 32.960 32.500 -0.079 0.000 1.124 178 K HN 0.582 nan 8.250 nan 0.000 0.469 179 Q N 2.449 122.039 119.800 -0.351 0.000 2.257 179 Q HA 0.227 4.567 4.340 0.000 0.000 0.255 179 Q C -0.569 175.069 176.000 -0.604 0.000 0.920 179 Q CA -0.255 55.253 55.803 -0.492 0.000 0.927 179 Q CB 1.994 30.343 28.738 -0.648 0.000 1.229 179 Q HN 0.599 nan 8.270 nan 0.000 0.433 180 T N 0.975 115.346 114.554 -0.305 0.000 2.902 180 T HA 0.707 5.057 4.350 0.000 0.000 0.283 180 T C -0.544 174.106 174.700 -0.082 0.000 1.009 180 T CA -0.652 61.333 62.100 -0.193 0.000 1.051 180 T CB 1.338 70.143 68.868 -0.106 0.000 0.999 180 T HN 0.551 nan 8.240 nan 0.000 0.474 181 A N 3.297 126.104 122.820 -0.021 0.000 2.605 181 A HA 0.512 4.832 4.320 0.000 0.000 0.293 181 A C -0.132 177.467 177.584 0.025 0.000 1.216 181 A CA -0.929 51.149 52.037 0.068 0.000 0.742 181 A CB 0.367 19.480 19.000 0.189 0.000 1.170 181 A HN 0.720 nan 8.150 nan 0.000 0.443 182 N N 0.622 119.336 118.700 0.024 0.000 2.482 182 N HA 0.226 4.966 4.740 0.000 0.000 0.260 182 N C -0.289 175.236 175.510 0.026 0.000 1.236 182 N CA -0.076 52.981 53.050 0.012 0.000 0.938 182 N CB 2.135 40.629 38.487 0.011 0.000 1.128 182 N HN 0.423 nan 8.380 nan 0.000 0.448 183 V N 1.929 121.853 119.914 0.017 0.000 2.509 183 V HA 0.271 4.391 4.120 0.000 0.000 0.284 183 V C -0.273 175.837 176.094 0.026 0.000 1.047 183 V CA -0.232 62.086 62.300 0.030 0.000 0.952 183 V CB 0.741 32.580 31.823 0.027 0.000 0.988 183 V HN 0.505 nan 8.190 nan 0.000 0.469 184 K N 3.524 123.943 120.400 0.031 0.000 2.313 184 K HA 0.643 4.963 4.320 0.000 0.000 0.235 184 K C -0.693 175.921 176.600 0.023 0.000 1.035 184 K CA -0.597 55.704 56.287 0.024 0.000 0.868 184 K CB 2.024 34.538 32.500 0.023 0.000 1.232 184 K HN 0.673 nan 8.250 nan 0.000 0.459 185 T N 1.134 115.699 114.554 0.019 0.000 2.848 185 T HA 0.609 4.959 4.350 0.000 0.000 0.285 185 T C -0.023 174.686 174.700 0.014 0.000 0.995 185 T CA -0.591 61.521 62.100 0.020 0.000 0.970 185 T CB 0.834 69.717 68.868 0.025 0.000 0.976 185 T HN 0.309 nan 8.240 nan 0.000 0.441 186 I N 2.399 122.973 120.570 0.007 0.000 2.465 186 I HA 0.839 5.009 4.170 0.000 0.000 0.291 186 I C -0.002 176.115 176.117 -0.001 0.000 1.014 186 I CA -0.761 60.529 61.300 -0.016 0.000 1.093 186 I CB 1.681 39.654 38.000 -0.046 0.000 1.267 186 I HN 0.819 nan 8.210 nan 0.000 0.431 187 A N 4.677 127.500 122.820 0.004 0.000 2.544 187 A HA 0.817 5.137 4.320 0.000 0.000 0.291 187 A C -1.587 176.105 177.584 0.180 0.000 1.055 187 A CA -0.606 51.490 52.037 0.098 0.000 0.651 187 A CB 1.624 20.707 19.000 0.139 0.000 1.296 187 A HN 0.982 nan 8.150 nan 0.000 0.431 188 H N -1.308 117.822 119.070 0.100 0.000 3.094 188 H HA 0.681 5.237 4.556 0.000 0.000 0.335 188 H C -1.380 174.043 175.328 0.160 0.000 1.254 188 H CA -1.057 55.047 56.048 0.092 0.000 1.240 188 H CB 1.011 30.757 29.762 -0.028 0.000 1.936 188 H HN 1.233 nan 8.280 nan 0.000 0.536 189 W N 1.394 122.708 121.300 0.023 0.000 2.820 189 W HA 0.716 5.376 4.660 0.000 0.000 0.350 189 W C -1.970 174.504 176.519 -0.075 0.000 1.116 189 W CA -1.398 55.918 57.345 -0.049 0.000 1.146 189 W CB 0.920 30.379 29.460 -0.002 0.000 1.433 189 W HN 0.419 nan 8.180 nan 0.000 0.561 190 V N 1.753 121.713 119.914 0.077 0.000 2.525 190 V HA 0.201 4.321 4.120 0.000 0.000 0.299 190 V C -0.413 175.779 176.094 0.163 0.000 1.034 190 V CA -0.702 61.563 62.300 -0.058 0.000 0.863 190 V CB 1.435 33.207 31.823 -0.085 0.000 0.999 190 V HN 0.640 nan 8.190 nan 0.000 0.423 191 Q N 2.943 122.835 119.800 0.153 0.000 2.360 191 Q HA 0.722 5.062 4.340 0.000 0.000 0.254 191 Q C -0.274 175.793 176.000 0.111 0.000 0.975 191 Q CA -0.208 55.744 55.803 0.248 0.000 0.912 191 Q CB 1.376 30.352 28.738 0.397 0.000 1.212 191 Q HN 0.974 nan 8.270 nan 0.000 0.452 192 A N 2.700 125.578 122.820 0.096 0.000 2.346 192 A HA 0.615 4.935 4.320 0.000 0.000 0.313 192 A C -0.711 176.906 177.584 0.056 0.000 1.140 192 A CA -0.670 51.403 52.037 0.060 0.000 0.826 192 A CB 1.855 20.885 19.000 0.050 0.000 1.332 192 A HN 0.613 nan 8.150 nan 0.000 0.457 193 S N -0.129 115.595 115.700 0.039 0.000 2.505 193 S HA 0.148 4.618 4.470 0.000 0.000 0.276 193 S C 1.320 175.938 174.600 0.030 0.000 1.274 193 S CA -0.504 57.715 58.200 0.031 0.000 1.053 193 S CB 0.364 63.575 63.200 0.019 0.000 0.919 193 S HN 0.692 nan 8.310 nan 0.000 0.490 194 R N 3.346 123.863 120.500 0.029 0.000 2.120 194 R HA -0.111 4.229 4.340 0.000 0.000 0.234 194 R C 1.704 178.015 176.300 0.019 0.000 1.123 194 R CA 1.887 58.004 56.100 0.029 0.000 0.975 194 R CB -0.414 29.902 30.300 0.028 0.000 0.866 194 R HN 0.829 nan 8.270 nan 0.000 0.446 195 Q N -0.520 119.286 119.800 0.011 0.000 2.016 195 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 195 Q C 2.206 178.211 176.000 0.008 0.000 0.978 195 Q CA 1.680 57.486 55.803 0.006 0.000 0.833 195 Q CB -0.114 28.624 28.738 0.000 0.000 0.895 195 Q HN 0.103 nan 8.270 nan 0.000 0.427 196 V N 0.936 120.855 119.914 0.010 0.000 2.324 196 V HA -0.295 3.825 4.120 0.000 0.000 0.250 196 V C 2.230 178.331 176.094 0.012 0.000 1.060 196 V CA 1.513 63.818 62.300 0.009 0.000 1.042 196 V CB -0.523 31.306 31.823 0.011 0.000 0.650 196 V HN 0.452 nan 8.190 nan 0.000 0.450 197 M N -0.441 119.170 119.600 0.020 0.000 2.213 197 M HA -0.142 4.338 4.480 0.000 0.000 0.263 197 M C 1.834 178.146 176.300 0.020 0.000 1.062 197 M CA 1.519 56.833 55.300 0.024 0.000 1.105 197 M CB -1.190 31.430 32.600 0.032 0.000 1.385 197 M HN 0.419 nan 8.290 nan 0.000 0.417 198 D N 0.180 120.589 120.400 0.016 0.000 2.183 198 D HA -0.078 4.562 4.640 0.000 0.000 0.205 198 D C 1.412 177.717 176.300 0.007 0.000 0.962 198 D CA 0.828 54.836 54.000 0.013 0.000 0.849 198 D CB -0.045 40.762 40.800 0.012 0.000 0.978 198 D HN 0.328 nan 8.370 nan 0.000 0.488 199 D N 0.718 121.121 120.400 0.004 0.000 2.224 199 D HA -0.008 4.632 4.640 0.000 0.000 0.205 199 D C 0.612 176.910 176.300 -0.003 0.000 0.965 199 D CA 0.536 54.536 54.000 -0.000 0.000 0.852 199 D CB 0.368 41.166 40.800 -0.003 0.000 0.947 199 D HN 0.032 nan 8.370 nan 0.000 0.494 200 A N 0.959 123.778 122.820 -0.002 0.000 2.709 200 A HA 0.444 4.764 4.320 0.000 0.000 0.332 200 A C -1.892 175.694 177.584 0.003 0.000 1.241 200 A CA -1.175 50.858 52.037 -0.006 0.000 0.782 200 A CB 1.327 20.318 19.000 -0.016 0.000 1.109 200 A HN -0.178 nan 8.150 nan 0.000 0.472 201 P HA -0.220 nan 4.420 nan 0.000 0.215 201 P C 2.022 179.335 177.300 0.021 0.000 1.157 201 P CA 1.525 64.633 63.100 0.014 0.000 0.868 201 P CB -0.101 31.605 31.700 0.010 0.000 0.788 202 M N -1.395 118.214 119.600 0.014 0.000 2.539 202 M HA -0.072 4.408 4.480 0.000 0.000 0.261 202 M C 1.662 177.995 176.300 0.055 0.000 1.069 202 M CA 1.764 57.080 55.300 0.027 0.000 1.081 202 M CB -1.803 30.800 32.600 0.005 0.000 1.412 202 M HN -0.068 nan 8.290 nan 0.000 0.482 203 L N 1.691 122.938 121.223 0.040 0.000 2.046 203 L HA -0.173 4.167 4.340 0.000 0.000 0.208 203 L C 2.621 179.566 176.870 0.124 0.000 1.077 203 L CA 2.217 57.101 54.840 0.074 0.000 0.747 203 L CB -1.126 40.956 42.059 0.038 0.000 0.896 203 L HN 0.470 nan 8.230 nan 0.000 0.432 204 Q N -0.320 119.528 119.800 0.081 0.000 1.956 204 Q HA -0.224 4.116 4.340 0.000 0.000 0.208 204 Q C 2.254 178.301 176.000 0.078 0.000 0.998 204 Q CA 2.829 58.674 55.803 0.070 0.000 0.855 204 Q CB -0.748 28.020 28.738 0.049 0.000 0.928 204 Q HN 0.562 nan 8.270 nan 0.000 0.418 205 S N -0.623 115.123 115.700 0.077 0.000 2.402 205 S HA -0.195 4.275 4.470 0.000 0.000 0.233 205 S C 1.582 176.235 174.600 0.088 0.000 1.030 205 S CA 1.316 59.558 58.200 0.069 0.000 1.003 205 S CB -0.665 62.573 63.200 0.064 0.000 0.813 205 S HN 0.537 nan 8.310 nan 0.000 0.477 206 Y N 2.112 122.414 120.300 0.004 0.000 2.109 206 Y HA -0.078 4.472 4.550 0.000 0.000 0.285 206 Y C 1.965 177.869 175.900 0.006 0.000 1.131 206 Y CA 1.196 59.297 58.100 0.001 0.000 1.121 206 Y CB -0.499 37.960 38.460 -0.002 0.000 0.987 206 Y HN 0.146 nan 8.280 nan 0.000 0.495 207 I N 0.562 121.176 120.570 0.073 0.000 2.248 207 I HA -0.419 3.751 4.170 0.000 0.000 0.248 207 I C 1.958 178.026 176.117 -0.082 0.000 1.107 207 I CA 1.464 62.752 61.300 -0.020 0.000 1.373 207 I CB -0.606 37.424 38.000 0.051 0.000 1.055 207 I HN 0.379 nan 8.210 nan 0.000 0.418 208 N N 1.287 119.962 118.700 -0.042 0.000 2.013 208 N HA -0.181 4.559 4.740 0.000 0.000 0.195 208 N C 1.546 177.021 175.510 -0.058 0.000 1.051 208 N CA 1.463 54.494 53.050 -0.031 0.000 0.851 208 N CB -0.819 37.665 38.487 -0.004 0.000 1.044 208 N HN 0.378 nan 8.380 nan 0.000 0.422 209 N N 0.790 119.434 118.700 -0.093 0.000 2.272 209 N HA -0.134 4.606 4.740 0.000 0.000 0.185 209 N C 1.660 177.090 175.510 -0.134 0.000 1.014 209 N CA 0.653 53.641 53.050 -0.104 0.000 0.870 209 N CB -0.080 38.332 38.487 -0.124 0.000 0.975 209 N HN 0.162 nan 8.380 nan 0.000 0.433 210 R N 0.370 120.729 120.500 -0.236 0.000 2.173 210 R HA 0.205 4.545 4.340 0.000 0.000 0.208 210 R C 1.821 178.109 176.300 -0.020 0.000 1.035 210 R CA 0.192 56.179 56.100 -0.189 0.000 1.004 210 R CB -0.255 29.806 30.300 -0.397 0.000 0.917 210 R HN 0.097 nan 8.270 nan 0.000 0.462 211 L N -0.226 120.975 121.223 -0.036 0.000 2.179 211 L HA 0.003 4.343 4.340 0.000 0.000 0.208 211 L C 1.680 178.629 176.870 0.132 0.000 1.096 211 L CA 1.182 56.025 54.840 0.006 0.000 0.779 211 L CB -0.571 41.441 42.059 -0.079 0.000 0.922 211 L HN 0.232 nan 8.230 nan 0.000 0.443 212 M N -1.445 118.206 119.600 0.084 0.000 2.077 212 M HA -0.232 4.248 4.480 0.000 0.000 0.261 212 M C 2.337 178.700 176.300 0.104 0.000 1.070 212 M CA 1.540 56.893 55.300 0.089 0.000 1.125 212 M CB -1.455 31.181 32.600 0.059 0.000 1.339 212 M HN 0.143 nan 8.290 nan 0.000 0.409 213 Y N 1.390 121.683 120.300 -0.011 0.000 2.145 213 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 213 Y C 2.346 178.247 175.900 0.001 0.000 1.145 213 Y CA 1.878 59.967 58.100 -0.018 0.000 1.148 213 Y CB -0.988 37.448 38.460 -0.040 0.000 0.981 213 Y HN 0.249 nan 8.280 nan 0.000 0.507 214 G N 0.490 109.280 108.800 -0.016 0.000 2.450 214 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 214 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 214 G C 1.735 176.556 174.900 -0.131 0.000 1.130 214 G CA 1.134 46.198 45.100 -0.060 0.000 0.760 214 G HN 0.539 nan 8.290 nan 0.000 0.557 215 L N 0.280 121.463 121.223 -0.066 0.000 2.049 215 L HA 0.279 4.619 4.340 0.000 0.000 0.203 215 L C 3.130 179.905 176.870 -0.158 0.000 1.074 215 L CA 1.562 56.299 54.840 -0.172 0.000 0.749 215 L CB -0.347 41.692 42.059 -0.032 0.000 0.907 215 L HN 0.208 nan 8.230 nan 0.000 0.439 216 A N 0.218 122.967 122.820 -0.118 0.000 1.986 216 A HA -0.218 4.102 4.320 0.000 0.000 0.220 216 A C 2.197 179.680 177.584 -0.168 0.000 1.171 216 A CA 2.009 53.980 52.037 -0.111 0.000 0.640 216 A CB -0.943 18.023 19.000 -0.057 0.000 0.811 216 A HN 0.556 nan 8.150 nan 0.000 0.451 217 L N -1.079 119.976 121.223 -0.279 0.000 1.976 217 L HA -0.176 4.164 4.340 0.000 0.000 0.209 217 L C 2.562 179.323 176.870 -0.181 0.000 1.071 217 L CA 1.929 56.601 54.840 -0.280 0.000 0.746 217 L CB -0.408 41.411 42.059 -0.400 0.000 0.890 217 L HN 0.370 nan 8.230 nan 0.000 0.432 218 K N 0.363 120.654 120.400 -0.181 0.000 2.442 218 K HA -0.181 4.139 4.320 0.000 0.000 0.198 218 K C 1.809 178.345 176.600 -0.108 0.000 1.042 218 K CA 1.017 57.220 56.287 -0.139 0.000 0.958 218 K CB -0.023 32.380 32.500 -0.162 0.000 0.766 218 K HN 0.341 nan 8.250 nan 0.000 0.474 219 E N 0.434 120.568 120.200 -0.109 0.000 2.021 219 E HA -0.194 4.156 4.350 0.000 0.000 0.189 219 E C 1.744 178.306 176.600 -0.063 0.000 0.980 219 E CA 0.890 57.245 56.400 -0.076 0.000 0.803 219 E CB -0.156 29.502 29.700 -0.070 0.000 0.766 219 E HN 0.488 nan 8.360 nan 0.000 0.449 220 E N -0.253 119.902 120.200 -0.074 0.000 2.118 220 E HA -0.159 4.191 4.350 0.000 0.000 0.195 220 E C 1.960 178.526 176.600 -0.056 0.000 0.992 220 E CA 1.212 57.573 56.400 -0.065 0.000 0.804 220 E CB -0.355 29.300 29.700 -0.075 0.000 0.741 220 E HN 0.394 nan 8.360 nan 0.000 0.458 221 G N 0.255 109.016 108.800 -0.064 0.000 2.448 221 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 221 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 221 G C 1.528 176.408 174.900 -0.033 0.000 1.127 221 G CA 0.409 45.479 45.100 -0.051 0.000 0.766 221 G HN 0.179 nan 8.290 nan 0.000 0.552 222 Q N -0.069 119.713 119.800 -0.031 0.000 2.061 222 Q HA 0.164 4.504 4.340 0.000 0.000 0.195 222 Q C 2.856 178.861 176.000 0.009 0.000 0.967 222 Q CA 0.395 56.192 55.803 -0.011 0.000 0.829 222 Q CB -0.518 28.212 28.738 -0.013 0.000 0.900 222 Q HN 0.482 nan 8.270 nan 0.000 0.450 223 L N 0.522 121.746 121.223 0.002 0.000 2.137 223 L HA -0.235 4.105 4.340 0.000 0.000 0.213 223 L C 2.315 179.210 176.870 0.042 0.000 1.085 223 L CA 0.908 55.760 54.840 0.020 0.000 0.760 223 L CB -0.473 41.580 42.059 -0.009 0.000 0.893 223 L HN 0.181 nan 8.230 nan 0.000 0.434 224 L N -0.819 120.413 121.223 0.015 0.000 2.200 224 L HA 0.073 4.413 4.340 0.000 0.000 0.200 224 L C 1.363 178.245 176.870 0.021 0.000 1.072 224 L CA 1.583 56.434 54.840 0.018 0.000 0.787 224 L CB -0.140 41.913 42.059 -0.011 0.000 0.957 224 L HN 0.196 nan 8.230 nan 0.000 0.459 225 N N 0.414 119.120 118.700 0.009 0.000 2.389 225 N HA 0.215 4.955 4.740 0.000 0.000 0.260 225 N C 0.181 175.697 175.510 0.010 0.000 1.191 225 N CA 0.346 53.400 53.050 0.007 0.000 0.885 225 N CB 0.416 38.902 38.487 -0.001 0.000 1.162 225 N HN 0.298 nan 8.380 nan 0.000 0.512 226 G N 0.743 109.557 108.800 0.023 0.000 2.248 226 G HA2 -0.125 3.835 3.960 0.000 0.000 0.260 226 G HA3 -0.125 3.835 3.960 0.000 0.000 0.260 226 G C 0.991 175.904 174.900 0.021 0.000 1.214 226 G CA -0.118 44.998 45.100 0.027 0.000 0.979 226 G HN 0.153 nan 8.290 nan 0.000 0.454 227 D N 2.828 123.236 120.400 0.014 0.000 2.190 227 D HA -0.153 4.487 4.640 0.000 0.000 0.200 227 D C 2.193 178.501 176.300 0.014 0.000 0.992 227 D CA 1.895 55.901 54.000 0.011 0.000 0.854 227 D CB -0.186 40.619 40.800 0.008 0.000 0.936 227 D HN 0.854 nan 8.370 nan 0.000 0.462 228 G N 0.118 108.932 108.800 0.024 0.000 2.162 228 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 228 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 228 G C 0.665 175.579 174.900 0.023 0.000 0.976 228 G CA 1.312 46.430 45.100 0.030 0.000 0.655 228 G HN 0.582 nan 8.290 nan 0.000 0.533 229 T N -1.044 113.520 114.554 0.017 0.000 4.022 229 T HA 0.509 4.859 4.350 0.000 0.000 0.347 229 T C 2.373 177.082 174.700 0.014 0.000 1.227 229 T CA 1.314 63.422 62.100 0.013 0.000 0.898 229 T CB -0.358 68.516 68.868 0.010 0.000 2.033 229 T HN 0.998 nan 8.240 nan 0.000 0.525 230 G N 0.550 109.357 108.800 0.012 0.000 2.721 230 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 230 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 230 G C 1.132 176.040 174.900 0.013 0.000 1.265 230 G CA 1.554 46.661 45.100 0.011 0.000 0.796 230 G HN 0.777 nan 8.290 nan 0.000 0.620 231 D N 0.236 120.644 120.400 0.013 0.000 2.380 231 D HA 0.031 4.671 4.640 0.000 0.000 0.212 231 D C 0.447 176.756 176.300 0.016 0.000 1.021 231 D CA -0.226 53.783 54.000 0.015 0.000 0.884 231 D CB -0.026 40.782 40.800 0.014 0.000 1.001 231 D HN 0.139 nan 8.370 nan 0.000 0.506 232 N N 1.797 120.506 118.700 0.015 0.000 2.407 232 N HA 0.039 4.779 4.740 0.000 0.000 0.250 232 N C 0.548 176.075 175.510 0.027 0.000 1.236 232 N CA 0.216 53.276 53.050 0.016 0.000 0.879 232 N CB 1.383 39.877 38.487 0.013 0.000 1.088 232 N HN 0.116 nan 8.380 nan 0.000 0.450 233 L N 0.824 122.066 121.223 0.033 0.000 2.476 233 L HA 0.058 4.398 4.340 0.000 0.000 0.264 233 L C 1.326 178.239 176.870 0.072 0.000 1.224 233 L CA 0.001 54.874 54.840 0.054 0.000 0.821 233 L CB 0.288 42.379 42.059 0.053 0.000 1.101 233 L HN 0.487 nan 8.230 nan 0.000 0.488 234 E N 0.947 121.215 120.200 0.113 0.000 1.856 234 E HA 0.158 4.508 4.350 0.000 0.000 0.263 234 E C 0.164 176.880 176.600 0.195 0.000 1.137 234 E CA -0.478 55.999 56.400 0.129 0.000 1.007 234 E CB 0.330 30.128 29.700 0.164 0.000 1.117 234 E HN 0.672 nan 8.360 nan 0.000 0.438 235 G N 2.639 111.506 108.800 0.112 0.000 2.630 235 G HA2 -0.076 3.884 3.960 0.000 0.000 0.236 235 G HA3 -0.076 3.884 3.960 0.000 0.000 0.236 235 G C 1.029 175.966 174.900 0.063 0.000 1.248 235 G CA -0.478 44.691 45.100 0.115 0.000 0.844 235 G HN 0.614 nan 8.290 nan 0.000 0.588 236 L N 0.781 122.069 121.223 0.108 0.000 2.013 236 L HA -0.204 4.136 4.340 0.000 0.000 0.212 236 L C 2.685 179.529 176.870 -0.043 0.000 1.073 236 L CA 1.390 56.262 54.840 0.054 0.000 0.753 236 L CB -0.315 41.848 42.059 0.173 0.000 0.890 236 L HN 0.508 nan 8.230 nan 0.000 0.432 237 N N -0.092 118.601 118.700 -0.011 0.000 2.289 237 N HA -0.184 4.556 4.740 0.000 0.000 0.184 237 N C 1.817 177.294 175.510 -0.055 0.000 1.016 237 N CA 0.997 54.027 53.050 -0.032 0.000 0.872 237 N CB -0.082 38.395 38.487 -0.016 0.000 0.973 237 N HN 0.217 nan 8.380 nan 0.000 0.433 238 K N 0.892 121.257 120.400 -0.060 0.000 2.116 238 K HA 0.085 4.405 4.320 0.000 0.000 0.203 238 K C 1.759 178.300 176.600 -0.098 0.000 1.052 238 K CA 0.559 56.810 56.287 -0.060 0.000 0.952 238 K CB -0.104 32.374 32.500 -0.036 0.000 0.729 238 K HN -0.122 nan 8.250 nan 0.000 0.446 239 V N 1.228 121.032 119.914 -0.183 0.000 2.331 239 V HA 0.125 4.245 4.120 0.000 0.000 0.242 239 V C 0.914 176.905 176.094 -0.171 0.000 1.034 239 V CA 0.707 62.864 62.300 -0.239 0.000 1.027 239 V CB -0.895 30.591 31.823 -0.561 0.000 0.667 239 V HN 0.404 nan 8.190 nan 0.000 0.457 240 A N 1.106 123.827 122.820 -0.165 0.000 2.615 240 A HA -0.002 4.318 4.320 0.000 0.000 0.240 240 A C 0.692 178.222 177.584 -0.090 0.000 1.003 240 A CA 0.754 52.720 52.037 -0.118 0.000 0.778 240 A CB -0.539 18.405 19.000 -0.093 0.000 0.907 240 A HN 0.474 nan 8.150 nan 0.000 0.507 241 T N 3.015 117.520 114.554 -0.081 0.000 2.834 241 T HA 0.435 4.785 4.350 0.000 0.000 0.298 241 T C 0.904 175.578 174.700 -0.043 0.000 0.966 241 T CA 0.432 62.496 62.100 -0.060 0.000 1.141 241 T CB 0.604 69.435 68.868 -0.061 0.000 0.905 241 T HN 1.275 nan 8.240 nan 0.000 0.535 242 A N 3.563 126.364 122.820 -0.031 0.000 2.555 242 A HA 0.181 4.501 4.320 0.000 0.000 0.233 242 A C 0.060 177.664 177.584 0.034 0.000 1.060 242 A CA -0.260 51.775 52.037 -0.004 0.000 0.759 242 A CB -0.290 18.709 19.000 -0.001 0.000 0.995 242 A HN 0.816 nan 8.150 nan 0.000 0.506 243 Y N 1.270 121.534 120.300 -0.061 0.000 2.480 243 Y HA 0.148 4.698 4.550 0.000 0.000 0.338 243 Y C 0.514 176.420 175.900 0.011 0.000 1.220 243 Y CA 0.133 58.228 58.100 -0.009 0.000 1.430 243 Y CB 0.527 39.011 38.460 0.040 0.000 1.311 243 Y HN 0.699 nan 8.280 nan 0.000 0.575 244 D N 3.458 123.400 120.400 -0.764 0.000 2.336 244 D HA 0.070 4.710 4.640 0.000 0.000 0.249 244 D C 0.475 176.363 176.300 -0.687 0.000 1.213 244 D CA 0.176 53.829 54.000 -0.579 0.000 0.870 244 D CB 1.109 41.658 40.800 -0.419 0.000 1.076 244 D HN 0.779 nan 8.370 nan 0.000 0.483 245 T N 0.990 115.377 114.554 -0.278 0.000 3.051 245 T HA -0.126 4.224 4.350 0.000 0.000 0.269 245 T C 1.852 176.484 174.700 -0.113 0.000 1.127 245 T CA 1.141 63.178 62.100 -0.105 0.000 1.107 245 T CB 0.070 68.933 68.868 -0.010 0.000 0.898 245 T HN 0.448 nan 8.240 nan 0.000 0.517 246 S N 1.385 116.985 115.700 -0.167 0.000 2.446 246 S HA 0.137 4.607 4.470 0.000 0.000 0.225 246 S C 1.893 176.390 174.600 -0.172 0.000 1.016 246 S CA 0.072 58.194 58.200 -0.131 0.000 0.943 246 S CB -0.628 62.507 63.200 -0.109 0.000 0.786 246 S HN 0.456 nan 8.310 nan 0.000 0.508 247 L N 1.562 122.623 121.223 -0.269 0.000 2.456 247 L HA 0.062 4.402 4.340 0.000 0.000 0.224 247 L C 0.145 176.732 176.870 -0.471 0.000 1.148 247 L CA 0.245 54.848 54.840 -0.395 0.000 0.825 247 L CB -0.764 41.029 42.059 -0.444 0.000 0.937 247 L HN 0.318 nan 8.230 nan 0.000 0.450 248 N N 1.311 119.901 118.700 -0.185 0.000 2.430 248 N HA 0.352 5.092 4.740 0.000 0.000 0.265 248 N C -0.059 175.433 175.510 -0.029 0.000 1.100 248 N CA 0.142 53.170 53.050 -0.036 0.000 0.961 248 N CB 1.568 40.092 38.487 0.063 0.000 1.075 248 N HN 0.057 nan 8.380 nan 0.000 0.478 249 A N 1.671 124.505 122.820 0.023 0.000 2.309 249 A HA 0.587 4.907 4.320 0.000 0.000 0.317 249 A C 0.128 177.740 177.584 0.046 0.000 1.134 249 A CA -0.609 51.444 52.037 0.026 0.000 0.866 249 A CB 0.459 19.480 19.000 0.035 0.000 1.329 249 A HN 0.473 nan 8.150 nan 0.000 0.477 250 T N 1.051 115.626 114.554 0.034 0.000 2.853 250 T HA 0.434 4.784 4.350 0.000 0.000 0.298 250 T C 1.013 175.739 174.700 0.044 0.000 0.978 250 T CA 1.450 63.571 62.100 0.034 0.000 1.152 250 T CB 0.073 68.955 68.868 0.024 0.000 0.914 250 T HN 2.084 nan 8.240 nan 0.000 0.539 251 G N 3.478 112.306 108.800 0.047 0.000 2.324 251 G HA2 -0.171 3.789 3.960 0.000 0.000 0.292 251 G HA3 -0.171 3.789 3.960 0.000 0.000 0.292 251 G C -0.504 174.434 174.900 0.064 0.000 1.079 251 G CA -0.619 44.511 45.100 0.050 0.000 1.026 251 G HN 0.732 nan 8.290 nan 0.000 0.506 252 D N 0.622 121.067 120.400 0.076 0.000 2.193 252 D HA 0.550 5.190 4.640 0.000 0.000 0.244 252 D C 1.294 177.643 176.300 0.080 0.000 1.064 252 D CA 0.537 54.592 54.000 0.092 0.000 0.845 252 D CB 1.399 42.281 40.800 0.137 0.000 1.148 252 D HN 0.455 nan 8.370 nan 0.000 0.464 253 T N -0.468 114.137 114.554 0.084 0.000 2.766 253 T HA 0.194 4.544 4.350 0.000 0.000 0.295 253 T C 1.386 176.143 174.700 0.094 0.000 1.024 253 T CA -0.477 61.681 62.100 0.096 0.000 1.018 253 T CB 1.093 70.030 68.868 0.115 0.000 1.002 253 T HN 0.284 nan 8.240 nan 0.000 0.532 254 R N 0.663 121.243 120.500 0.134 0.000 2.152 254 R HA 0.000 4.340 4.340 0.000 0.000 0.232 254 R C 2.659 179.059 176.300 0.166 0.000 1.117 254 R CA 1.066 57.272 56.100 0.177 0.000 0.981 254 R CB -0.802 29.743 30.300 0.408 0.000 0.870 254 R HN 0.792 nan 8.270 nan 0.000 0.451 255 A N 1.454 124.401 122.820 0.212 0.000 1.968 255 A HA -0.150 4.170 4.320 0.000 0.000 0.217 255 A C 1.585 179.332 177.584 0.272 0.000 1.169 255 A CA 1.291 53.505 52.037 0.295 0.000 0.638 255 A CB -0.178 19.017 19.000 0.326 0.000 0.812 255 A HN 0.138 nan 8.150 nan 0.000 0.446 256 D N 0.216 120.690 120.400 0.122 0.000 2.117 256 D HA -0.131 4.509 4.640 0.000 0.000 0.197 256 D C 1.903 178.027 176.300 -0.294 0.000 0.987 256 D CA 1.217 55.163 54.000 -0.089 0.000 0.829 256 D CB -0.230 40.531 40.800 -0.066 0.000 0.961 256 D HN 0.525 nan 8.370 nan 0.000 0.460 257 I N 0.788 121.285 120.570 -0.122 0.000 2.118 257 I HA -0.299 3.871 4.170 0.000 0.000 0.241 257 I C 2.302 178.312 176.117 -0.178 0.000 1.070 257 I CA 0.980 62.194 61.300 -0.143 0.000 1.327 257 I CB -0.294 37.379 38.000 -0.545 0.000 1.034 257 I HN -0.051 nan 8.210 nan 0.000 0.405 258 I N 1.110 121.574 120.570 -0.176 0.000 2.286 258 I HA -0.259 3.911 4.170 0.000 0.000 0.248 258 I C 2.730 178.897 176.117 0.084 0.000 1.115 258 I CA 1.557 62.862 61.300 0.008 0.000 1.392 258 I CB -0.717 37.397 38.000 0.191 0.000 1.065 258 I HN 0.156 nan 8.210 nan 0.000 0.418 259 A N 0.080 122.867 122.820 -0.056 0.000 1.908 259 A HA -0.243 4.077 4.320 0.000 0.000 0.218 259 A C 2.253 179.698 177.584 -0.233 0.000 1.181 259 A CA 1.785 53.515 52.037 -0.511 0.000 0.627 259 A CB -0.872 17.550 19.000 -0.962 0.000 0.818 259 A HN 0.449 nan 8.150 nan 0.000 0.445 260 H N -0.292 118.788 119.070 0.016 0.000 2.326 260 H HA -0.002 4.554 4.556 0.000 0.000 0.301 260 H C 2.620 178.130 175.328 0.303 0.000 1.081 260 H CA 1.314 57.467 56.048 0.175 0.000 1.334 260 H CB -0.879 29.053 29.762 0.283 0.000 1.385 260 H HN 0.507 nan 8.280 nan 0.000 0.504 261 A N 1.412 124.522 122.820 0.484 0.000 1.892 261 A HA -0.178 4.142 4.320 0.000 0.000 0.218 261 A C 2.688 180.431 177.584 0.264 0.000 1.188 261 A CA 1.778 54.088 52.037 0.456 0.000 0.631 261 A CB -1.027 18.248 19.000 0.459 0.000 0.822 261 A HN 0.346 nan 8.150 nan 0.000 0.447 262 I N -1.806 118.886 120.570 0.203 0.000 2.194 262 I HA -0.312 3.858 4.170 0.000 0.000 0.246 262 I C 2.508 178.701 176.117 0.126 0.000 1.093 262 I CA 2.041 63.426 61.300 0.142 0.000 1.355 262 I CB -0.515 37.545 38.000 0.100 0.000 1.046 262 I HN 0.602 nan 8.210 nan 0.000 0.413 263 Y N 1.683 122.016 120.300 0.055 0.000 2.163 263 Y HA -0.298 4.252 4.550 0.000 0.000 0.288 263 Y C 2.655 178.585 175.900 0.051 0.000 1.136 263 Y CA 1.825 59.949 58.100 0.039 0.000 1.147 263 Y CB -0.721 37.759 38.460 0.034 0.000 0.987 263 Y HN 0.148 nan 8.280 nan 0.000 0.509 264 Q N -0.243 119.388 119.800 -0.283 0.000 2.248 264 Q HA -0.169 4.171 4.340 0.000 0.000 0.208 264 Q C 1.989 177.838 176.000 -0.252 0.000 0.984 264 Q CA 2.003 57.593 55.803 -0.355 0.000 0.875 264 Q CB -0.143 28.555 28.738 -0.068 0.000 0.910 264 Q HN 0.489 nan 8.270 nan 0.000 0.433 265 V N -0.085 119.752 119.914 -0.129 0.000 2.427 265 V HA -0.197 3.923 4.120 0.000 0.000 0.248 265 V C 2.050 178.101 176.094 -0.071 0.000 1.051 265 V CA 2.026 64.282 62.300 -0.072 0.000 1.048 265 V CB -0.618 31.196 31.823 -0.014 0.000 0.666 265 V HN 0.412 nan 8.190 nan 0.000 0.456 266 T N -0.482 113.998 114.554 -0.124 0.000 3.007 266 T HA -0.129 4.221 4.350 0.000 0.000 0.270 266 T C 1.529 176.152 174.700 -0.128 0.000 1.107 266 T CA 0.803 62.855 62.100 -0.080 0.000 1.118 266 T CB -0.251 68.608 68.868 -0.014 0.000 0.889 266 T HN 0.563 nan 8.240 nan 0.000 0.506 267 E N 1.418 121.455 120.200 -0.272 0.000 2.515 267 E HA -0.041 4.309 4.350 0.000 0.000 0.201 267 E C 1.569 178.127 176.600 -0.071 0.000 1.071 267 E CA 0.642 56.919 56.400 -0.204 0.000 0.880 267 E CB -0.004 29.528 29.700 -0.279 0.000 0.828 267 E HN 0.566 nan 8.360 nan 0.000 0.540 268 S N -0.767 114.926 115.700 -0.012 0.000 2.730 268 S HA 0.140 4.610 4.470 0.000 0.000 0.244 268 S C 0.173 174.901 174.600 0.213 0.000 1.022 268 S CA -0.395 57.854 58.200 0.082 0.000 1.014 268 S CB 0.445 63.680 63.200 0.058 0.000 0.963 268 S HN 0.035 nan 8.310 nan 0.000 0.540 269 E N -0.228 120.034 120.200 0.103 0.000 2.586 269 E HA -0.154 4.196 4.350 0.000 0.000 0.259 269 E C -1.134 175.429 176.600 -0.062 0.000 1.107 269 E CA 0.768 57.185 56.400 0.029 0.000 0.754 269 E CB -2.123 27.576 29.700 -0.001 0.000 1.335 269 E HN 0.716 nan 8.360 nan 0.000 0.411 270 F N -0.485 119.449 119.950 -0.026 0.000 2.529 270 F HA 0.427 4.954 4.527 0.000 0.000 0.320 270 F C 0.591 176.379 175.800 -0.021 0.000 1.118 270 F CA -0.725 57.262 58.000 -0.022 0.000 0.915 270 F CB 1.857 40.837 39.000 -0.033 0.000 1.161 270 F HN -0.282 nan 8.300 nan 0.000 0.445 271 S N 2.154 117.920 115.700 0.109 0.000 2.564 271 S HA 0.577 5.048 4.470 0.000 0.000 0.278 271 S C 0.137 174.804 174.600 0.111 0.000 1.333 271 S CA -0.685 57.567 58.200 0.086 0.000 1.048 271 S CB 0.991 64.222 63.200 0.051 0.000 0.900 271 S HN 0.725 nan 8.310 nan 0.000 0.505 272 A N 1.948 124.823 122.820 0.092 0.000 2.351 272 A HA 0.471 4.791 4.320 0.000 0.000 0.257 272 A C 1.248 178.908 177.584 0.126 0.000 1.087 272 A CA -0.311 51.782 52.037 0.092 0.000 0.798 272 A CB 0.474 19.539 19.000 0.109 0.000 1.033 272 A HN 0.758 nan 8.150 nan 0.000 0.488 273 S N 0.408 116.214 115.700 0.177 0.000 2.510 273 S HA 0.473 4.943 4.470 0.000 0.000 0.230 273 S C 0.812 175.543 174.600 0.217 0.000 1.066 273 S CA 1.054 59.384 58.200 0.218 0.000 0.941 273 S CB -0.077 63.304 63.200 0.302 0.000 0.829 273 S HN 1.659 nan 8.310 nan 0.000 0.530 274 G N 0.081 109.074 108.800 0.321 0.000 2.606 274 G HA2 0.584 4.544 3.960 0.000 0.000 0.300 274 G HA3 0.584 4.544 3.960 0.000 0.000 0.300 274 G C -1.975 173.060 174.900 0.225 0.000 1.360 274 G CA -0.754 44.451 45.100 0.175 0.000 0.783 274 G HN 0.291 nan 8.290 nan 0.000 0.484 275 I N 0.205 120.816 120.570 0.067 0.000 2.498 275 I HA 0.460 4.630 4.170 0.000 0.000 0.290 275 I C -0.679 175.416 176.117 -0.037 0.000 1.032 275 I CA -1.084 60.269 61.300 0.088 0.000 1.073 275 I CB 2.371 40.419 38.000 0.080 0.000 1.251 275 I HN 0.147 nan 8.210 nan 0.000 0.426 276 V N 7.297 127.224 119.914 0.021 0.000 2.370 276 V HA 0.553 4.673 4.120 0.000 0.000 0.283 276 V C -0.140 175.980 176.094 0.043 0.000 1.023 276 V CA -0.339 61.935 62.300 -0.042 0.000 0.857 276 V CB 1.477 33.254 31.823 -0.077 0.000 0.985 276 V HN 0.479 nan 8.190 nan 0.000 0.443 277 L N 3.452 124.663 121.223 -0.019 0.000 2.393 277 L HA 0.576 4.916 4.340 0.000 0.000 0.260 277 L C -0.171 176.698 176.870 -0.002 0.000 1.002 277 L CA -0.736 54.118 54.840 0.024 0.000 0.818 277 L CB 2.269 44.345 42.059 0.028 0.000 1.369 277 L HN 0.507 nan 8.230 nan 0.000 0.412 278 N N 1.845 120.549 118.700 0.007 0.000 2.470 278 N HA 0.145 4.885 4.740 0.000 0.000 0.268 278 N C -1.995 173.537 175.510 0.037 0.000 1.136 278 N CA -1.373 51.679 53.050 0.004 0.000 0.961 278 N CB 1.865 40.346 38.487 -0.008 0.000 1.067 278 N HN 0.282 nan 8.380 nan 0.000 0.468 279 P HA -0.218 nan 4.420 nan 0.000 0.220 279 P C 1.121 178.484 177.300 0.105 0.000 1.155 279 P CA 1.684 64.843 63.100 0.098 0.000 0.880 279 P CB 0.241 31.965 31.700 0.039 0.000 0.790 280 R N -0.733 119.792 120.500 0.040 0.000 2.073 280 R HA -0.127 4.213 4.340 0.000 0.000 0.234 280 R C 1.980 178.301 176.300 0.036 0.000 1.134 280 R CA 1.663 57.782 56.100 0.031 0.000 0.952 280 R CB -0.911 29.388 30.300 -0.001 0.000 0.850 280 R HN 0.299 nan 8.270 nan 0.000 0.433 281 D N -0.088 120.298 120.400 -0.024 0.000 2.117 281 D HA -0.251 4.389 4.640 0.000 0.000 0.197 281 D C 1.611 177.891 176.300 -0.032 0.000 0.987 281 D CA 0.942 54.865 54.000 -0.127 0.000 0.829 281 D CB -0.400 40.211 40.800 -0.315 0.000 0.961 281 D HN 0.438 nan 8.370 nan 0.000 0.460 282 W N 1.436 122.652 121.300 -0.140 0.000 2.342 282 W HA -0.278 4.382 4.660 0.000 0.000 0.297 282 W C 2.231 178.679 176.519 -0.119 0.000 1.213 282 W CA 1.354 58.618 57.345 -0.136 0.000 1.251 282 W CB -0.231 29.158 29.460 -0.117 0.000 1.136 282 W HN 0.111 nan 8.180 nan 0.000 0.526 283 H N 1.155 120.059 119.070 -0.278 0.000 2.256 283 H HA -0.167 4.389 4.556 0.000 0.000 0.299 283 H C 1.998 177.125 175.328 -0.335 0.000 1.071 283 H CA 2.627 58.463 56.048 -0.353 0.000 1.280 283 H CB -0.787 28.889 29.762 -0.144 0.000 1.370 283 H HN -0.036 nan 8.280 nan 0.000 0.490 284 N N 0.209 118.777 118.700 -0.220 0.000 2.513 284 N HA -0.124 4.616 4.740 0.000 0.000 0.187 284 N C 1.854 177.216 175.510 -0.246 0.000 1.056 284 N CA 1.185 54.097 53.050 -0.230 0.000 0.907 284 N CB 0.020 38.450 38.487 -0.095 0.000 0.954 284 N HN 0.507 nan 8.380 nan 0.000 0.445 285 I N 0.355 120.737 120.570 -0.314 0.000 2.429 285 I HA -0.057 4.113 4.170 0.000 0.000 0.247 285 I C 2.183 177.981 176.117 -0.531 0.000 1.099 285 I CA 0.348 61.484 61.300 -0.273 0.000 1.422 285 I CB -0.179 37.737 38.000 -0.139 0.000 1.112 285 I HN -0.011 nan 8.210 nan 0.000 0.430 286 A N 0.862 123.078 122.820 -1.006 0.000 2.019 286 A HA -0.067 4.253 4.320 0.000 0.000 0.219 286 A C 1.936 179.149 177.584 -0.618 0.000 1.164 286 A CA 1.093 52.409 52.037 -1.202 0.000 0.644 286 A CB -0.660 17.622 19.000 -1.197 0.000 0.805 286 A HN 0.432 nan 8.150 nan 0.000 0.449 287 L N 0.218 121.107 121.223 -0.556 0.000 2.688 287 L HA 0.239 4.579 4.340 0.000 0.000 0.234 287 L C -0.197 176.548 176.870 -0.209 0.000 1.192 287 L CA -0.417 54.119 54.840 -0.507 0.000 0.984 287 L CB -0.463 41.286 42.059 -0.517 0.000 1.232 287 L HN 0.264 nan 8.230 nan 0.000 0.465 288 L N 0.987 122.165 121.223 -0.076 0.000 2.397 288 L HA 0.208 4.548 4.340 0.000 0.000 0.271 288 L C 0.157 177.129 176.870 0.171 0.000 1.148 288 L CA 0.258 55.139 54.840 0.069 0.000 0.825 288 L CB 0.746 42.880 42.059 0.125 0.000 1.117 288 L HN 0.215 nan 8.230 nan 0.000 0.456 289 K N 0.972 121.466 120.400 0.155 0.000 2.340 289 K HA 0.420 4.740 4.320 0.000 0.000 0.244 289 K C -1.259 175.390 176.600 0.081 0.000 0.973 289 K CA -0.997 55.381 56.287 0.153 0.000 0.828 289 K CB 1.738 34.308 32.500 0.116 0.000 1.226 289 K HN 0.521 nan 8.250 nan 0.000 0.437 290 D N -0.546 119.885 120.400 0.052 0.000 2.388 290 D HA 0.097 4.737 4.640 0.000 0.000 0.254 290 D C 0.451 176.761 176.300 0.017 0.000 1.111 290 D CA -0.682 53.337 54.000 0.031 0.000 0.993 290 D CB 0.448 41.260 40.800 0.020 0.000 1.118 290 D HN 0.293 nan 8.370 nan 0.000 0.502 291 N N -0.292 118.417 118.700 0.015 0.000 2.513 291 N HA -0.155 4.585 4.740 0.000 0.000 0.187 291 N C 0.752 176.260 175.510 -0.003 0.000 1.056 291 N CA 0.716 53.771 53.050 0.008 0.000 0.907 291 N CB 0.047 38.541 38.487 0.011 0.000 0.954 291 N HN 0.496 nan 8.380 nan 0.000 0.445 292 E N -0.660 119.535 120.200 -0.009 0.000 2.400 292 E HA 0.114 4.464 4.350 0.000 0.000 0.195 292 E C 1.210 177.787 176.600 -0.038 0.000 1.012 292 E CA 0.520 56.907 56.400 -0.020 0.000 0.875 292 E CB 0.087 29.776 29.700 -0.019 0.000 0.859 292 E HN 0.373 nan 8.360 nan 0.000 0.498 293 G N -0.141 108.633 108.800 -0.043 0.000 2.253 293 G HA2 -0.209 3.751 3.960 0.000 0.000 0.209 293 G HA3 -0.209 3.751 3.960 0.000 0.000 0.209 293 G C 0.429 175.242 174.900 -0.145 0.000 0.997 293 G CA -0.105 44.946 45.100 -0.082 0.000 0.640 293 G HN 0.042 nan 8.290 nan 0.000 0.496 294 R N -0.103 120.333 120.500 -0.106 0.000 2.801 294 R HA 0.370 4.710 4.340 0.000 0.000 0.273 294 R C -0.157 176.117 176.300 -0.043 0.000 1.080 294 R CA -0.175 55.851 56.100 -0.122 0.000 1.197 294 R CB -0.044 30.227 30.300 -0.048 0.000 1.109 294 R HN 0.376 nan 8.270 nan 0.000 0.535 295 Y N 1.204 121.495 120.300 -0.015 0.000 2.327 295 Y HA 0.038 4.588 4.550 0.000 0.000 0.336 295 Y C 1.804 177.707 175.900 0.005 0.000 1.035 295 Y CA -0.999 57.100 58.100 -0.002 0.000 1.165 295 Y CB 0.966 39.422 38.460 -0.007 0.000 1.181 295 Y HN 0.305 nan 8.280 nan 0.000 0.494 296 I N 2.246 122.940 120.570 0.207 0.000 2.113 296 I HA -0.305 3.865 4.170 0.000 0.000 0.238 296 I C 1.725 177.798 176.117 -0.074 0.000 1.070 296 I CA 1.702 63.021 61.300 0.032 0.000 1.332 296 I CB -0.962 37.039 38.000 0.001 0.000 1.044 296 I HN 0.628 nan 8.210 nan 0.000 0.402 297 F N 0.670 120.585 119.950 -0.059 0.000 2.053 297 F HA 0.197 4.724 4.527 0.000 0.000 0.292 297 F C 1.543 177.329 175.800 -0.024 0.000 1.125 297 F CA 1.034 58.991 58.000 -0.072 0.000 1.193 297 F CB -0.850 38.077 39.000 -0.121 0.000 0.996 297 F HN 0.103 nan 8.300 nan 0.000 0.470 298 G N -1.186 107.728 108.800 0.190 0.000 2.746 298 G HA2 0.483 4.443 3.960 0.000 0.000 0.297 298 G HA3 0.483 4.443 3.960 0.000 0.000 0.297 298 G C -0.647 174.346 174.900 0.155 0.000 1.426 298 G CA -0.351 44.831 45.100 0.137 0.000 0.989 298 G HN 0.386 nan 8.290 nan 0.000 0.520 299 G N 0.735 109.624 108.800 0.149 0.000 2.554 299 G HA2 0.410 4.370 3.960 0.000 0.000 0.238 299 G HA3 0.410 4.370 3.960 0.000 0.000 0.238 299 G C -0.914 174.081 174.900 0.159 0.000 1.259 299 G CA -0.751 44.457 45.100 0.179 0.000 0.843 299 G HN 0.378 nan 8.290 nan 0.000 0.582 300 P HA -0.141 nan 4.420 nan 0.000 0.223 300 P C 1.608 178.923 177.300 0.025 0.000 1.140 300 P CA 0.847 64.007 63.100 0.100 0.000 0.783 300 P CB 0.283 32.047 31.700 0.106 0.000 0.759 301 Q N -0.865 118.958 119.800 0.038 0.000 2.224 301 Q HA 0.088 4.428 4.340 0.000 0.000 0.203 301 Q C 0.391 176.410 176.000 0.031 0.000 0.970 301 Q CA 0.901 56.720 55.803 0.027 0.000 0.865 301 Q CB -0.114 28.641 28.738 0.029 0.000 0.922 301 Q HN 0.153 nan 8.270 nan 0.000 0.445 302 A N -0.947 121.899 122.820 0.044 0.000 2.513 302 A HA 0.393 4.713 4.320 0.000 0.000 0.296 302 A C -1.526 176.136 177.584 0.130 0.000 1.052 302 A CA -0.719 51.364 52.037 0.076 0.000 0.714 302 A CB 0.379 19.425 19.000 0.077 0.000 1.279 302 A HN 0.257 nan 8.150 nan 0.000 0.397 303 F N 2.270 122.210 119.950 -0.015 0.000 2.495 303 F HA 0.283 4.810 4.527 0.000 0.000 0.365 303 F C 1.452 177.241 175.800 -0.019 0.000 1.090 303 F CA 0.237 58.210 58.000 -0.044 0.000 1.235 303 F CB 0.923 39.899 39.000 -0.040 0.000 1.119 303 F HN 0.692 nan 8.300 nan 0.000 0.562 304 T N 4.185 118.941 114.554 0.337 0.000 2.932 304 T HA 0.077 4.427 4.350 0.000 0.000 0.312 304 T C 0.259 174.979 174.700 0.034 0.000 1.071 304 T CA -0.622 61.568 62.100 0.150 0.000 1.128 304 T CB 0.348 69.324 68.868 0.180 0.000 0.984 304 T HN 0.720 nan 8.240 nan 0.000 0.549 305 S N 4.144 119.895 115.700 0.086 0.000 2.600 305 S HA 0.214 4.684 4.470 0.000 0.000 0.265 305 S C 0.447 175.131 174.600 0.140 0.000 1.325 305 S CA -0.867 57.371 58.200 0.064 0.000 1.002 305 S CB 0.330 63.565 63.200 0.059 0.000 0.921 305 S HN 0.761 nan 8.310 nan 0.000 0.554 306 N N 1.259 120.005 118.700 0.077 0.000 3.178 306 N HA 0.305 5.046 4.740 0.000 0.000 0.300 306 N C -0.835 174.632 175.510 -0.071 0.000 1.242 306 N CA 0.271 53.329 53.050 0.012 0.000 1.192 306 N CB -0.645 37.758 38.487 -0.140 0.000 1.463 306 N HN 0.554 nan 8.380 nan 0.000 0.539 307 I N 0.663 121.268 120.570 0.059 0.000 2.722 307 I HA 0.410 4.580 4.170 0.000 0.000 0.295 307 I C -0.642 175.555 176.117 0.133 0.000 1.161 307 I CA -0.631 60.695 61.300 0.044 0.000 1.032 307 I CB 2.568 40.602 38.000 0.055 0.000 1.244 307 I HN -0.004 nan 8.210 nan 0.000 0.421 308 M N 5.455 125.100 119.600 0.076 0.000 2.277 308 M HA 0.270 4.750 4.480 0.000 0.000 0.282 308 M C -1.578 174.776 176.300 0.089 0.000 1.074 308 M CA -0.048 55.274 55.300 0.037 0.000 0.954 308 M CB 1.462 34.143 32.600 0.135 0.000 1.672 308 M HN 0.690 nan 8.290 nan 0.000 0.471 309 W N 3.741 125.102 121.300 0.102 0.000 4.849 309 W HA -0.212 4.448 4.660 0.000 0.000 0.358 309 W C 1.097 177.652 176.519 0.060 0.000 1.331 309 W CA 0.969 58.353 57.345 0.065 0.000 0.844 309 W CB -2.080 27.423 29.460 0.070 0.000 2.434 309 W HN 1.206 nan 8.180 nan 0.000 1.458 310 G N -1.434 107.481 108.800 0.192 0.000 2.234 310 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 310 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 310 G C 0.142 175.115 174.900 0.122 0.000 0.987 310 G CA 0.293 45.476 45.100 0.139 0.000 0.625 310 G HN 0.352 nan 8.290 nan 0.000 0.532 311 L N 1.431 122.743 121.223 0.149 0.000 2.309 311 L HA 0.459 4.799 4.340 0.000 0.000 0.282 311 L C -2.092 174.813 176.870 0.058 0.000 1.036 311 L CA -2.287 52.623 54.840 0.116 0.000 0.806 311 L CB 1.657 43.811 42.059 0.158 0.000 1.220 311 L HN -0.143 nan 8.230 nan 0.000 0.429 312 P HA 0.039 nan 4.420 nan 0.000 0.268 312 P C -0.812 176.424 177.300 -0.107 0.000 1.205 312 P CA -0.105 62.969 63.100 -0.043 0.000 0.771 312 P CB 0.760 32.439 31.700 -0.035 0.000 0.858 313 V N 4.272 124.046 119.914 -0.232 0.000 2.532 313 V HA 0.318 4.438 4.120 0.000 0.000 0.295 313 V C 0.156 176.016 176.094 -0.391 0.000 1.041 313 V CA -0.483 61.576 62.300 -0.402 0.000 0.926 313 V CB 1.994 33.298 31.823 -0.865 0.000 0.992 313 V HN 0.190 nan 8.190 nan 0.000 0.457 314 V N 6.179 125.887 119.914 -0.342 0.000 2.325 314 V HA 0.364 4.484 4.120 0.000 0.000 0.280 314 V C -2.637 173.299 176.094 -0.264 0.000 1.016 314 V CA -1.603 60.532 62.300 -0.276 0.000 0.818 314 V CB 1.652 33.339 31.823 -0.226 0.000 1.019 314 V HN 0.780 nan 8.190 nan 0.000 0.434 315 P HA 0.475 nan 4.420 nan 0.000 0.295 315 P C -0.530 176.713 177.300 -0.095 0.000 1.354 315 P CA -0.094 62.905 63.100 -0.169 0.000 0.814 315 P CB 0.949 32.564 31.700 -0.142 0.000 0.935 316 T N 2.891 117.401 114.554 -0.073 0.000 2.881 316 T HA 0.249 4.599 4.350 0.000 0.000 0.290 316 T C 0.908 175.588 174.700 -0.033 0.000 1.000 316 T CA -0.640 61.428 62.100 -0.054 0.000 0.978 316 T CB 1.969 70.795 68.868 -0.070 0.000 0.997 316 T HN 0.210 nan 8.240 nan 0.000 0.443 317 K N 1.655 122.042 120.400 -0.023 0.000 2.442 317 K HA -0.009 4.311 4.320 0.000 0.000 0.198 317 K C 2.078 178.666 176.600 -0.020 0.000 1.044 317 K CA 0.725 57.003 56.287 -0.016 0.000 0.948 317 K CB -0.110 32.384 32.500 -0.009 0.000 0.762 317 K HN 0.676 nan 8.250 nan 0.000 0.472 318 A N 0.597 123.399 122.820 -0.030 0.000 1.968 318 A HA -0.118 4.202 4.320 0.000 0.000 0.217 318 A C 1.142 178.712 177.584 -0.023 0.000 1.169 318 A CA 0.599 52.616 52.037 -0.033 0.000 0.638 318 A CB -0.139 18.834 19.000 -0.046 0.000 0.812 318 A HN 0.286 nan 8.150 nan 0.000 0.446 319 Q N 0.674 120.461 119.800 -0.020 0.000 2.293 319 Q HA 0.520 4.860 4.340 0.000 0.000 0.263 319 Q C 0.038 176.041 176.000 0.006 0.000 1.002 319 Q CA 0.345 56.146 55.803 -0.004 0.000 0.910 319 Q CB 0.487 29.224 28.738 -0.001 0.000 1.185 319 Q HN 0.487 nan 8.270 nan 0.000 0.401 320 A N 3.738 126.566 122.820 0.014 0.000 2.507 320 A HA 0.447 4.767 4.320 0.000 0.000 0.235 320 A C -0.034 177.566 177.584 0.026 0.000 1.070 320 A CA 0.261 52.309 52.037 0.019 0.000 0.768 320 A CB -0.162 18.853 19.000 0.025 0.000 1.011 320 A HN 0.987 nan 8.150 nan 0.000 0.502 321 A N 0.730 123.561 122.820 0.019 0.000 2.454 321 A HA 0.513 4.833 4.320 0.000 0.000 0.260 321 A C 1.507 179.111 177.584 0.033 0.000 1.106 321 A CA 0.631 52.674 52.037 0.011 0.000 0.780 321 A CB -0.868 18.136 19.000 0.007 0.000 1.044 321 A HN 2.769 nan 8.150 nan 0.000 0.498 322 G N 2.318 111.126 108.800 0.013 0.000 2.141 322 G HA2 -0.164 3.796 3.960 0.000 0.000 0.242 322 G HA3 -0.164 3.796 3.960 0.000 0.000 0.242 322 G C 0.244 175.299 174.900 0.259 0.000 0.982 322 G CA 0.427 45.582 45.100 0.092 0.000 0.662 322 G HN 1.214 nan 8.290 nan 0.000 0.527 323 T N 0.747 115.428 114.554 0.212 0.000 2.841 323 T HA 0.670 5.020 4.350 0.000 0.000 0.283 323 T C -0.536 174.368 174.700 0.340 0.000 1.000 323 T CA -0.088 62.167 62.100 0.259 0.000 0.977 323 T CB 1.546 70.478 68.868 0.108 0.000 0.979 323 T HN 0.981 nan 8.240 nan 0.000 0.446 324 F N -0.283 119.781 119.950 0.190 0.000 2.576 324 F HA 0.879 5.406 4.527 0.000 0.000 0.313 324 F C -0.615 175.268 175.800 0.138 0.000 1.078 324 F CA -1.016 57.094 58.000 0.184 0.000 0.921 324 F CB 1.363 40.566 39.000 0.338 0.000 1.232 324 F HN 0.349 nan 8.300 nan 0.000 0.459 325 T N 2.698 117.361 114.554 0.182 0.000 2.928 325 T HA 0.674 5.024 4.350 0.000 0.000 0.296 325 T C -1.247 173.656 174.700 0.338 0.000 1.000 325 T CA -0.622 61.563 62.100 0.142 0.000 0.989 325 T CB 1.666 70.633 68.868 0.165 0.000 1.005 325 T HN 0.638 nan 8.240 nan 0.000 0.442 326 V N 1.623 121.714 119.914 0.295 0.000 2.789 326 V HA 1.029 5.149 4.120 0.000 0.000 0.311 326 V C 0.370 176.484 176.094 0.034 0.000 1.073 326 V CA -0.442 62.049 62.300 0.319 0.000 0.921 326 V CB 1.902 33.895 31.823 0.285 0.000 1.009 326 V HN 1.245 nan 8.190 nan 0.000 0.426 327 G N 1.714 110.429 108.800 -0.142 0.000 2.315 327 G HA2 0.493 4.453 3.960 0.000 0.000 0.294 327 G HA3 0.493 4.453 3.960 0.000 0.000 0.294 327 G C -0.297 174.293 174.900 -0.516 0.000 1.300 327 G CA -0.044 44.743 45.100 -0.523 0.000 0.843 327 G HN 1.120 nan 8.290 nan 0.000 0.527 328 G N -0.194 108.360 108.800 -0.409 0.000 4.126 328 G HA2 0.475 4.435 3.960 0.000 0.000 0.282 328 G HA3 0.475 4.435 3.960 0.000 0.000 0.282 328 G C 0.801 175.605 174.900 -0.159 0.000 1.221 328 G CA -0.235 44.781 45.100 -0.140 0.000 1.527 328 G HN 0.398 nan 8.290 nan 0.000 0.612 329 F N 1.313 121.263 119.950 -0.001 0.000 2.147 329 F HA -0.216 4.311 4.527 0.000 0.000 0.301 329 F C 2.589 178.363 175.800 -0.043 0.000 1.084 329 F CA 1.305 59.288 58.000 -0.030 0.000 1.268 329 F CB -0.091 38.893 39.000 -0.027 0.000 1.009 329 F HN 0.445 nan 8.300 nan 0.000 0.486 330 D N 1.295 121.800 120.400 0.174 0.000 2.315 330 D HA -0.251 4.389 4.640 0.000 0.000 0.211 330 D C 1.051 177.376 176.300 0.042 0.000 0.977 330 D CA 1.824 55.876 54.000 0.088 0.000 0.894 330 D CB -0.587 40.266 40.800 0.087 0.000 0.910 330 D HN 0.579 nan 8.370 nan 0.000 0.490 331 M N -4.513 115.104 119.600 0.028 0.000 5.437 331 M HA 0.612 5.092 4.480 0.000 0.000 0.649 331 M C 0.042 176.308 176.300 -0.055 0.000 2.349 331 M CA -0.320 54.988 55.300 0.012 0.000 0.357 331 M CB 0.920 33.575 32.600 0.092 0.000 1.462 331 M HN -0.111 nan 8.290 nan 0.000 0.690 332 A N -0.079 122.664 122.820 -0.128 0.000 2.192 332 A HA 0.753 5.073 4.320 0.000 0.000 0.208 332 A C 0.557 178.002 177.584 -0.232 0.000 1.220 332 A CA 0.316 52.234 52.037 -0.198 0.000 0.900 332 A CB 0.560 19.413 19.000 -0.246 0.000 0.937 332 A HN 0.465 nan 8.150 nan 0.000 0.487 333 S N -0.964 114.558 115.700 -0.297 0.000 2.565 333 S HA 0.543 5.013 4.470 0.000 0.000 0.269 333 S C -1.248 173.065 174.600 -0.478 0.000 1.153 333 S CA -0.735 57.171 58.200 -0.490 0.000 0.835 333 S CB 1.568 64.612 63.200 -0.259 0.000 1.122 333 S HN 0.609 nan 8.310 nan 0.000 0.462 334 Q N -0.212 119.232 119.800 -0.594 0.000 2.379 334 Q HA 0.797 5.137 4.340 0.000 0.000 0.278 334 Q C -1.816 173.957 176.000 -0.378 0.000 1.068 334 Q CA -0.996 54.533 55.803 -0.456 0.000 0.816 334 Q CB 1.407 29.835 28.738 -0.517 0.000 1.387 334 Q HN 0.383 nan 8.270 nan 0.000 0.413 335 V N 1.817 121.524 119.914 -0.346 0.000 2.439 335 V HA 0.404 4.524 4.120 0.000 0.000 0.282 335 V C -1.059 174.858 176.094 -0.297 0.000 1.039 335 V CA -0.382 61.794 62.300 -0.206 0.000 0.913 335 V CB 0.453 32.197 31.823 -0.132 0.000 0.983 335 V HN 0.717 nan 8.190 nan 0.000 0.460 336 W N 2.403 123.679 121.300 -0.039 0.000 2.361 336 W HA 0.462 5.122 4.660 0.000 0.000 0.314 336 W C -0.128 176.387 176.519 -0.007 0.000 1.041 336 W CA -0.611 56.727 57.345 -0.010 0.000 1.241 336 W CB 0.987 30.454 29.460 0.011 0.000 1.279 336 W HN 0.472 nan 8.180 nan 0.000 0.436 337 D N 3.265 123.773 120.400 0.180 0.000 2.347 337 D HA 0.073 4.713 4.640 0.000 0.000 0.235 337 D C 1.287 177.663 176.300 0.126 0.000 1.149 337 D CA -0.207 53.860 54.000 0.112 0.000 0.850 337 D CB 1.648 42.479 40.800 0.053 0.000 1.061 337 D HN 0.316 nan 8.370 nan 0.000 0.487 338 R N 3.239 123.802 120.500 0.103 0.000 2.080 338 R HA 0.097 4.437 4.340 0.000 0.000 0.222 338 R C 0.378 176.713 176.300 0.058 0.000 1.107 338 R CA 1.005 57.153 56.100 0.080 0.000 0.980 338 R CB 0.248 30.584 30.300 0.060 0.000 0.879 338 R HN 0.482 nan 8.270 nan 0.000 0.439 339 M N 1.209 120.838 119.600 0.050 0.000 2.224 339 M HA 0.278 4.758 4.480 0.000 0.000 0.281 339 M C -1.721 174.599 176.300 0.034 0.000 1.025 339 M CA -0.687 54.636 55.300 0.038 0.000 0.954 339 M CB 1.855 34.475 32.600 0.033 0.000 1.639 339 M HN 0.025 nan 8.290 nan 0.000 0.461 340 D N 3.258 123.676 120.400 0.030 0.000 2.399 340 D HA 0.215 4.855 4.640 0.000 0.000 0.241 340 D C 0.089 176.405 176.300 0.025 0.000 1.133 340 D CA 0.329 54.343 54.000 0.024 0.000 0.890 340 D CB 1.209 42.021 40.800 0.020 0.000 1.201 340 D HN 0.777 nan 8.370 nan 0.000 0.432 341 A N 2.403 125.237 122.820 0.024 0.000 2.545 341 A HA 0.302 4.622 4.320 0.000 0.000 0.253 341 A C 0.263 177.866 177.584 0.032 0.000 1.074 341 A CA 0.377 52.432 52.037 0.030 0.000 0.760 341 A CB 0.028 19.045 19.000 0.029 0.000 1.005 341 A HN 0.456 nan 8.150 nan 0.000 0.506 342 T N 1.395 115.971 114.554 0.038 0.000 2.896 342 T HA 0.564 4.914 4.350 0.000 0.000 0.297 342 T C -0.736 173.989 174.700 0.042 0.000 1.108 342 T CA -0.486 61.635 62.100 0.035 0.000 1.004 342 T CB 1.740 70.626 68.868 0.029 0.000 1.159 342 T HN 0.480 nan 8.240 nan 0.000 0.499 343 V N 2.062 121.998 119.914 0.036 0.000 2.409 343 V HA 0.502 4.622 4.120 0.000 0.000 0.291 343 V C -0.276 175.838 176.094 0.032 0.000 1.020 343 V CA -0.709 61.613 62.300 0.037 0.000 0.848 343 V CB 1.493 33.334 31.823 0.030 0.000 0.990 343 V HN 0.833 nan 8.190 nan 0.000 0.430 344 E N 2.817 123.039 120.200 0.036 0.000 2.244 344 E HA 0.805 5.155 4.350 0.000 0.000 0.266 344 E C -1.528 175.092 176.600 0.032 0.000 0.914 344 E CA -0.791 55.627 56.400 0.029 0.000 0.794 344 E CB 2.899 32.613 29.700 0.023 0.000 1.210 344 E HN 0.435 nan 8.360 nan 0.000 0.414 345 V N 1.087 121.017 119.914 0.027 0.000 2.709 345 V HA 0.465 4.585 4.120 0.000 0.000 0.308 345 V C -0.743 175.363 176.094 0.021 0.000 1.062 345 V CA -0.729 61.590 62.300 0.031 0.000 0.901 345 V CB 1.950 33.794 31.823 0.035 0.000 1.003 345 V HN 0.596 nan 8.190 nan 0.000 0.425 346 S N 3.101 118.814 115.700 0.020 0.000 2.532 346 S HA 0.540 5.010 4.470 0.000 0.000 0.299 346 S C 0.503 175.118 174.600 0.026 0.000 1.105 346 S CA -0.690 57.516 58.200 0.009 0.000 1.018 346 S CB 1.653 64.844 63.200 -0.015 0.000 1.021 346 S HN 0.722 nan 8.310 nan 0.000 0.483 347 R N 2.450 122.970 120.500 0.032 0.000 2.189 347 R HA 0.169 4.509 4.340 0.000 0.000 0.203 347 R C 0.952 177.305 176.300 0.088 0.000 1.012 347 R CA 0.588 56.732 56.100 0.073 0.000 1.015 347 R CB 0.161 30.516 30.300 0.091 0.000 0.938 347 R HN 0.670 nan 8.270 nan 0.000 0.472 348 E N 1.014 121.223 120.200 0.014 0.000 2.479 348 E HA -0.045 4.305 4.350 0.000 0.000 0.193 348 E C -0.378 176.214 176.600 -0.014 0.000 1.049 348 E CA -0.169 56.214 56.400 -0.028 0.000 0.870 348 E CB 0.116 29.740 29.700 -0.126 0.000 0.944 348 E HN 0.161 nan 8.360 nan 0.000 0.492 349 D N 1.425 121.816 120.400 -0.014 0.000 2.472 349 D HA -0.050 4.590 4.640 0.000 0.000 0.248 349 D C 0.485 176.767 176.300 -0.031 0.000 1.174 349 D CA 0.476 54.449 54.000 -0.045 0.000 0.883 349 D CB 0.334 41.088 40.800 -0.076 0.000 1.149 349 D HN -0.002 nan 8.370 nan 0.000 0.488 350 R N 2.155 122.629 120.500 -0.043 0.000 3.835 350 R HA -0.306 4.034 4.340 0.000 0.000 0.455 350 R C 0.197 176.510 176.300 0.021 0.000 0.241 350 R CA 2.150 58.235 56.100 -0.025 0.000 1.439 350 R CB -1.158 29.112 30.300 -0.050 0.000 0.987 350 R HN 0.794 nan 8.270 nan 0.000 0.570 351 D N 0.164 120.582 120.400 0.029 0.000 2.434 351 D HA 0.114 4.754 4.640 0.000 0.000 0.232 351 D C 0.451 176.793 176.300 0.070 0.000 1.166 351 D CA -0.022 54.012 54.000 0.057 0.000 0.830 351 D CB -0.099 40.725 40.800 0.039 0.000 0.960 351 D HN 0.264 nan 8.370 nan 0.000 0.497 352 N N -0.094 118.655 118.700 0.082 0.000 2.270 352 N HA -0.059 4.681 4.740 0.000 0.000 0.181 352 N C 0.816 176.405 175.510 0.132 0.000 1.016 352 N CA 0.479 53.583 53.050 0.090 0.000 0.870 352 N CB -0.290 38.246 38.487 0.081 0.000 0.979 352 N HN 0.239 nan 8.380 nan 0.000 0.431 353 F N 0.614 120.563 119.950 -0.001 0.000 2.234 353 F HA -0.041 4.486 4.527 0.000 0.000 0.299 353 F C 1.790 177.591 175.800 0.003 0.000 1.087 353 F CA 0.789 58.789 58.000 0.001 0.000 1.340 353 F CB -0.110 38.888 39.000 -0.003 0.000 1.031 353 F HN -0.176 nan 8.300 nan 0.000 0.500 354 V N -0.222 119.693 119.914 0.000 0.000 2.535 354 V HA -0.145 3.975 4.120 0.000 0.000 0.246 354 V C 1.925 177.974 176.094 -0.076 0.000 1.045 354 V CA 1.490 63.739 62.300 -0.085 0.000 1.058 354 V CB -0.473 31.352 31.823 0.003 0.000 0.689 354 V HN 0.140 nan 8.190 nan 0.000 0.461 355 K N 0.164 120.549 120.400 -0.024 0.000 2.444 355 K HA 0.132 4.452 4.320 0.000 0.000 0.193 355 K C 0.018 176.604 176.600 -0.023 0.000 1.024 355 K CA -0.043 56.235 56.287 -0.015 0.000 1.077 355 K CB -0.047 32.462 32.500 0.015 0.000 0.833 355 K HN 0.382 nan 8.250 nan 0.000 0.517 356 N N 1.485 120.156 118.700 -0.049 0.000 2.681 356 N HA -0.169 4.571 4.740 0.000 0.000 0.259 356 N C -0.654 174.858 175.510 0.003 0.000 1.066 356 N CA 0.973 53.996 53.050 -0.045 0.000 0.717 356 N CB -0.415 38.035 38.487 -0.061 0.000 0.885 356 N HN 0.198 nan 8.380 nan 0.000 0.547 357 M N 0.114 119.733 119.600 0.032 0.000 2.821 357 M HA 0.604 5.084 4.480 0.000 0.000 0.294 357 M C -0.207 176.133 176.300 0.067 0.000 1.195 357 M CA -0.691 54.640 55.300 0.052 0.000 0.784 357 M CB 1.487 34.126 32.600 0.065 0.000 1.755 357 M HN 0.139 nan 8.290 nan 0.000 0.477 358 L N 0.043 121.311 121.223 0.075 0.000 2.543 358 L HA 0.482 4.822 4.340 0.000 0.000 0.265 358 L C -1.158 175.770 176.870 0.097 0.000 0.945 358 L CA 0.213 55.099 54.840 0.076 0.000 0.869 358 L CB 2.079 44.177 42.059 0.065 0.000 1.294 358 L HN 0.684 nan 8.230 nan 0.000 0.405 359 T N 5.936 120.545 114.554 0.092 0.000 2.771 359 T HA 0.642 4.992 4.350 0.000 0.000 0.281 359 T C -0.188 174.579 174.700 0.112 0.000 0.982 359 T CA -0.114 62.066 62.100 0.132 0.000 0.978 359 T CB 0.691 69.601 68.868 0.069 0.000 0.930 359 T HN 0.362 nan 8.240 nan 0.000 0.447 360 I N 3.907 124.564 120.570 0.145 0.000 2.378 360 I HA 0.478 4.648 4.170 0.000 0.000 0.291 360 I C -0.801 175.395 176.117 0.132 0.000 0.992 360 I CA -0.999 60.362 61.300 0.101 0.000 1.154 360 I CB 1.634 39.672 38.000 0.063 0.000 1.315 360 I HN 0.301 nan 8.210 nan 0.000 0.448 361 L N 7.211 128.495 121.223 0.102 0.000 2.346 361 L HA 0.628 4.968 4.340 0.000 0.000 0.274 361 L C -1.145 175.781 176.870 0.092 0.000 1.007 361 L CA -0.233 54.681 54.840 0.124 0.000 0.818 361 L CB 1.761 43.881 42.059 0.101 0.000 1.284 361 L HN 0.766 nan 8.230 nan 0.000 0.424 362 C N 5.757 125.132 119.300 0.125 0.000 2.442 362 C HA 0.751 5.211 4.460 0.000 0.000 0.335 362 C C -0.606 174.489 174.990 0.174 0.000 1.134 362 C CA -0.269 58.827 59.018 0.130 0.000 1.344 362 C CB 0.086 27.901 27.740 0.125 0.000 1.956 362 C HN 0.983 nan 8.230 nan 0.000 0.438 363 E N 3.869 124.135 120.200 0.111 0.000 2.393 363 E HA 0.796 5.146 4.350 0.000 0.000 0.265 363 E C -1.305 175.329 176.600 0.056 0.000 0.941 363 E CA -0.662 55.791 56.400 0.088 0.000 0.801 363 E CB 2.365 32.110 29.700 0.076 0.000 1.313 363 E HN 0.703 nan 8.360 nan 0.000 0.435 364 E N 0.172 120.396 120.200 0.040 0.000 2.380 364 E HA 0.293 4.643 4.350 0.000 0.000 0.281 364 E C -1.552 175.063 176.600 0.026 0.000 0.999 364 E CA -0.720 55.697 56.400 0.029 0.000 0.800 364 E CB 1.945 31.656 29.700 0.018 0.000 1.228 364 E HN 0.499 nan 8.360 nan 0.000 0.436 365 R N 3.442 123.960 120.500 0.030 0.000 2.388 365 R HA 0.497 4.837 4.340 0.000 0.000 0.314 365 R C -0.679 175.647 176.300 0.044 0.000 0.959 365 R CA -0.552 55.569 56.100 0.034 0.000 0.851 365 R CB 1.065 31.387 30.300 0.036 0.000 1.168 365 R HN 0.362 nan 8.270 nan 0.000 0.472 366 L N 1.341 122.589 121.223 0.042 0.000 2.319 366 L HA 0.855 5.195 4.340 0.000 0.000 0.267 366 L C -0.345 176.568 176.870 0.071 0.000 1.011 366 L CA -1.111 53.762 54.840 0.055 0.000 0.818 366 L CB 2.203 44.280 42.059 0.031 0.000 1.316 366 L HN 0.649 nan 8.230 nan 0.000 0.432 367 A N 2.443 125.329 122.820 0.110 0.000 2.476 367 A HA 0.586 4.906 4.320 0.000 0.000 0.280 367 A C -1.559 176.121 177.584 0.160 0.000 1.081 367 A CA -0.348 51.765 52.037 0.127 0.000 0.753 367 A CB 1.239 20.322 19.000 0.138 0.000 1.248 367 A HN 0.460 nan 8.150 nan 0.000 0.424 368 L N 2.854 124.125 121.223 0.080 0.000 2.264 368 L HA 0.790 5.130 4.340 0.000 0.000 0.289 368 L C 0.259 177.099 176.870 -0.050 0.000 1.044 368 L CA 0.013 54.843 54.840 -0.016 0.000 0.807 368 L CB 1.107 43.122 42.059 -0.072 0.000 1.192 368 L HN 0.860 nan 8.230 nan 0.000 0.425 369 A N 4.432 127.198 122.820 -0.090 0.000 2.317 369 A HA 0.607 4.927 4.320 0.000 0.000 0.327 369 A C -0.921 176.397 177.584 -0.444 0.000 1.178 369 A CA -0.518 51.498 52.037 -0.034 0.000 0.817 369 A CB 0.451 19.611 19.000 0.268 0.000 1.189 369 A HN 0.769 nan 8.150 nan 0.000 0.489 370 H N 3.203 122.289 119.070 0.028 0.000 2.725 370 H HA 0.218 4.774 4.556 0.000 0.000 0.283 370 H C -0.059 175.268 175.328 -0.002 0.000 1.110 370 H CA -0.033 55.983 56.048 -0.053 0.000 1.289 370 H CB 0.367 30.150 29.762 0.035 0.000 1.400 370 H HN 0.868 nan 8.280 nan 0.000 0.493 371 Y N 1.669 121.843 120.300 -0.210 0.000 2.092 371 Y HA -0.020 4.530 4.550 0.000 0.000 0.282 371 Y C 0.967 176.778 175.900 -0.148 0.000 1.126 371 Y CA 0.364 58.278 58.100 -0.311 0.000 1.111 371 Y CB 0.423 38.706 38.460 -0.296 0.000 0.987 371 Y HN 0.050 nan 8.280 nan 0.000 0.489 372 R N 0.747 121.249 120.500 0.003 0.000 2.312 372 R HA 0.193 4.533 4.340 0.000 0.000 0.310 372 R C -2.460 173.776 176.300 -0.107 0.000 1.064 372 R CA -1.561 54.478 56.100 -0.103 0.000 0.983 372 R CB 0.970 31.091 30.300 -0.299 0.000 1.139 372 R HN 0.095 nan 8.270 nan 0.000 0.536 373 P HA -0.054 nan 4.420 nan 0.000 0.223 373 P C 0.730 177.968 177.300 -0.103 0.000 1.151 373 P CA 0.977 64.028 63.100 -0.080 0.000 0.787 373 P CB 0.433 32.104 31.700 -0.050 0.000 0.788 374 T N -1.054 113.440 114.554 -0.099 0.000 3.035 374 T HA 0.004 4.354 4.350 0.000 0.000 0.268 374 T C 1.572 176.201 174.700 -0.118 0.000 1.109 374 T CA 1.172 63.215 62.100 -0.094 0.000 1.119 374 T CB -0.426 68.400 68.868 -0.071 0.000 0.900 374 T HN 0.069 nan 8.240 nan 0.000 0.503 375 A N 0.692 123.410 122.820 -0.170 0.000 2.415 375 A HA 0.511 4.831 4.320 0.000 0.000 0.248 375 A C 0.477 177.913 177.584 -0.247 0.000 1.299 375 A CA -0.201 51.718 52.037 -0.197 0.000 0.899 375 A CB -0.155 18.674 19.000 -0.286 0.000 0.997 375 A HN 0.482 nan 8.150 nan 0.000 0.506 376 I N 0.161 120.606 120.570 -0.210 0.000 2.582 376 I HA 0.480 4.650 4.170 0.000 0.000 0.292 376 I C -1.209 174.831 176.117 -0.128 0.000 1.066 376 I CA -0.671 60.490 61.300 -0.231 0.000 1.053 376 I CB 2.268 40.136 38.000 -0.219 0.000 1.241 376 I HN -0.000 nan 8.210 nan 0.000 0.421 377 I N 5.447 125.964 120.570 -0.088 0.000 2.533 377 I HA 0.422 4.592 4.170 0.000 0.000 0.290 377 I C -0.609 175.428 176.117 -0.133 0.000 1.056 377 I CA -0.620 60.646 61.300 -0.057 0.000 1.057 377 I CB 2.273 40.292 38.000 0.032 0.000 1.240 377 I HN 0.478 nan 8.210 nan 0.000 0.423 378 K N 4.147 124.434 120.400 -0.188 0.000 2.259 378 K HA 0.893 5.213 4.320 0.000 0.000 0.249 378 K C -0.816 175.507 176.600 -0.462 0.000 0.942 378 K CA -0.484 55.606 56.287 -0.328 0.000 0.816 378 K CB 2.474 34.874 32.500 -0.167 0.000 1.155 378 K HN 0.861 nan 8.250 nan 0.000 0.428 379 G N 0.674 108.980 108.800 -0.824 0.000 2.660 379 G HA2 0.388 4.348 3.960 0.000 0.000 0.290 379 G HA3 0.388 4.348 3.960 0.000 0.000 0.290 379 G C -1.573 173.276 174.900 -0.085 0.000 1.432 379 G CA -0.528 44.246 45.100 -0.542 0.000 0.807 379 G HN 0.429 nan 8.290 nan 0.000 0.485 380 T N 0.833 115.512 114.554 0.209 0.000 2.779 380 T HA 0.394 4.744 4.350 0.000 0.000 0.280 380 T C -0.808 174.095 174.700 0.338 0.000 0.987 380 T CA -0.148 62.130 62.100 0.296 0.000 0.966 380 T CB 1.034 70.008 68.868 0.177 0.000 0.933 380 T HN 0.258 nan 8.240 nan 0.000 0.442 381 F N 3.045 123.125 119.950 0.217 0.000 2.613 381 F HA 0.191 4.718 4.527 0.000 0.000 0.341 381 F C 1.384 177.236 175.800 0.087 0.000 1.288 381 F CA -0.139 57.925 58.000 0.106 0.000 1.103 381 F CB 0.004 39.041 39.000 0.062 0.000 1.423 381 F HN 0.420 nan 8.300 nan 0.000 0.651 382 S N 3.047 118.839 115.700 0.153 0.000 2.481 382 S HA 0.395 4.865 4.470 0.000 0.000 0.282 382 S C 0.104 174.779 174.600 0.126 0.000 1.243 382 S CA 0.094 58.371 58.200 0.127 0.000 1.078 382 S CB 0.133 63.389 63.200 0.094 0.000 0.916 382 S HN 0.651 nan 8.310 nan 0.000 0.495 383 S N 0.000 115.774 115.700 0.124 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.264 58.200 0.108 0.000 1.107 383 S CB 0.000 63.282 63.200 0.136 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517