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 2fsy_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 3.805 125.027 121.223 -0.002 0.000 2.589 105 L HA 0.700 5.040 4.340 0.000 0.000 0.244 105 L C 0.749 177.617 176.870 -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 0.232 109.031 108.800 -0.002 0.000 2.588 106 G HA2 0.328 4.288 3.960 0.000 0.000 0.281 106 G HA3 0.328 4.288 3.960 0.000 0.000 0.281 106 G C 0.380 175.278 174.900 -0.003 0.000 1.236 106 G CA 0.140 45.238 45.100 -0.002 0.000 0.969 106 G HN 0.546 nan 8.290 nan 0.000 0.504 107 S N -0.488 115.210 115.700 -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 0.846 41.645 40.800 -0.003 0.000 1.093 108 D HN 0.340 nan 8.370 nan 0.000 0.515 109 A N 0.680 123.498 122.820 -0.003 0.000 1.873 109 A HA -0.172 4.148 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 1.640 53.675 52.037 -0.004 0.000 0.616 109 A CB -0.431 18.567 19.000 -0.004 0.000 0.823 109 A HN 0.625 nan 8.150 nan 0.000 0.442 110 D N -0.722 119.676 120.400 -0.003 0.000 2.346 110 D HA 0.167 4.807 4.640 0.000 0.000 0.248 110 D C 0.512 176.811 176.300 -0.003 0.000 1.173 110 D CA 0.854 54.853 54.000 -0.003 0.000 0.878 110 D CB -0.049 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 0.486 175.084 174.600 -0.003 0.000 1.117 111 S CA 0.017 58.215 58.200 -0.003 0.000 1.104 111 S CB 0.383 63.581 63.200 -0.003 0.000 1.397 111 S HN 0.028 nan 8.310 nan 0.000 0.756 112 A N 0.304 123.122 122.820 -0.003 0.000 2.239 112 A HA 0.276 4.596 4.320 0.000 0.000 0.209 112 A C 1.692 179.274 177.584 -0.003 0.000 1.171 112 A CA 1.218 53.253 52.037 -0.003 0.000 0.768 112 A CB -1.334 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 -0.722 108.076 108.800 -0.003 0.000 2.509 113 G HA2 -0.054 3.906 3.960 0.000 0.000 0.218 113 G HA3 -0.054 3.906 3.960 0.000 0.000 0.218 113 G C 1.286 176.184 174.900 -0.004 0.000 1.124 113 G CA 0.954 46.052 45.100 -0.004 0.000 0.776 113 G HN 0.485 nan 8.290 nan 0.000 0.547 114 S N -0.026 115.671 115.700 -0.004 0.000 2.660 114 S HA 0.189 4.659 4.470 0.000 0.000 0.223 114 S C 1.719 176.317 174.600 -0.004 0.000 0.963 114 S CA 0.076 58.273 58.200 -0.004 0.000 0.932 114 S CB 0.052 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 0.254 121.475 121.223 -0.004 0.000 2.515 115 L HA 0.366 4.706 4.340 0.000 0.000 0.223 115 L C 0.053 176.920 176.870 -0.004 0.000 1.079 115 L CA 0.385 55.222 54.840 -0.004 0.000 0.857 115 L CB 0.239 42.296 42.059 -0.004 0.000 1.050 115 L HN 0.234 nan 8.230 nan 0.000 0.476 116 I N 0.564 121.132 120.570 -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 6.891 126.687 119.800 -0.006 0.000 2.296 117 Q HA 0.395 4.735 4.340 0.000 0.000 0.257 117 Q C -2.113 173.882 176.000 -0.007 0.000 0.942 117 Q CA -1.734 54.065 55.803 -0.007 0.000 0.939 117 Q CB 1.258 29.992 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 -0.219 177.076 177.300 -0.010 0.000 1.183 118 P CA 0.159 63.254 63.100 -0.009 0.000 0.763 118 P CB 0.428 32.122 31.700 -0.010 0.000 0.807 119 M N 3.090 122.685 119.600 -0.009 0.000 2.219 119 M HA 0.018 4.498 4.480 0.000 0.000 0.353 119 M C 0.007 176.300 176.300 -0.012 0.000 1.304 119 M CA -0.053 55.241 55.300 -0.010 0.000 1.115 119 M CB 0.383 32.978 32.600 -0.009 0.000 1.664 119 M HN 0.278 nan 8.290 nan 0.000 0.459 120 Q N 4.770 124.562 119.800 -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 -0.016 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 5.327 125.885 120.570 -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 -2.245 59.044 61.300 -0.019 0.000 1.257 121 I CB 0.057 38.045 38.000 -0.019 0.000 1.430 121 I HN 0.198 nan 8.210 nan 0.000 0.489 122 P HA 0.318 nan 4.420 nan 0.000 0.261 122 P C 0.349 177.635 177.300 -0.024 0.000 1.183 122 P CA 0.567 63.655 63.100 -0.021 0.000 0.761 122 P CB 0.449 32.140 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 -1.056 173.807 174.900 -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 0.459 120.982 120.570 -0.078 0.000 2.493 124 I HA 0.477 4.647 4.170 0.000 0.000 0.298 124 I C 0.600 176.690 176.117 -0.046 0.000 0.998 124 I CA -1.034 60.196 61.300 -0.118 0.000 1.137 124 I CB 1.929 39.750 38.000 -0.299 0.000 1.310 124 I HN 0.397 nan 8.210 nan 0.000 0.445 125 I N 5.907 126.456 120.570 -0.035 0.000 2.308 125 I HA 0.230 4.400 4.170 0.000 0.000 0.293 125 I C 0.055 176.191 176.117 0.030 0.000 1.078 125 I CA 0.043 61.342 61.300 -0.002 0.000 1.292 125 I CB 0.356 38.351 38.000 -0.009 0.000 1.423 125 I HN 0.426 nan 8.210 nan 0.000 0.493 126 M N 7.077 126.709 119.600 0.053 0.000 2.216 126 M HA 0.333 4.813 4.480 0.000 0.000 0.356 126 M C -1.827 174.481 176.300 0.013 0.000 1.205 126 M CA -1.406 53.933 55.300 0.066 0.000 1.122 126 M CB 0.774 33.406 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 -0.251 177.031 177.300 -0.029 0.000 1.291 127 P CA -0.389 62.713 63.100 0.004 0.000 0.766 127 P CB 0.169 31.887 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 -0.622 174.241 174.900 -0.063 0.000 1.246 128 G CA -0.099 44.987 45.100 -0.024 0.000 0.946 128 G HN 0.356 nan 8.290 nan 0.000 0.474 129 L N 3.618 124.764 121.223 -0.128 0.000 2.282 129 L HA 0.331 4.671 4.340 0.000 0.000 0.287 129 L C 1.106 177.927 176.870 -0.080 0.000 1.075 129 L CA -0.670 54.011 54.840 -0.265 0.000 0.839 129 L CB 0.355 42.245 42.059 -0.282 0.000 1.219 129 L HN 0.594 nan 8.230 nan 0.000 0.434 130 R N 3.562 124.120 120.500 0.097 0.000 2.570 130 R HA 0.089 4.429 4.340 0.000 0.000 0.277 130 R C 0.022 176.398 176.300 0.126 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 0.613 nan 8.270 nan 0.000 0.428 131 R N 5.348 125.877 120.500 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 -0.338 55.775 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 4.373 125.610 121.223 0.023 0.000 2.456 132 L HA 0.124 4.464 4.340 0.000 0.000 0.272 132 L C 1.265 178.113 176.870 -0.036 0.000 1.189 132 L CA 0.147 54.985 54.840 -0.004 0.000 0.846 132 L CB 1.152 43.215 42.059 0.006 0.000 1.111 132 L HN 0.909 nan 8.230 nan 0.000 0.475 133 T N -2.199 112.318 114.554 -0.061 0.000 3.449 133 T HA 0.132 4.482 4.350 0.000 0.000 0.268 133 T C 1.623 176.257 174.700 -0.111 0.000 0.996 133 T CA -0.274 61.773 62.100 -0.089 0.000 1.125 133 T CB -0.039 68.763 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 -0.278 3.892 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 2.107 63.324 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 0.792 121.243 120.500 -0.082 0.000 2.091 135 R HA -0.192 4.148 4.340 0.000 0.000 0.238 135 R C 1.762 178.016 176.300 -0.076 0.000 1.136 135 R CA 1.900 57.957 56.100 -0.072 0.000 0.959 135 R CB -0.161 30.104 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 -0.103 4.537 4.640 0.000 0.000 0.216 136 D C 1.722 177.980 176.300 -0.070 0.000 0.970 136 D CA 0.703 54.662 54.000 -0.068 0.000 0.889 136 D CB 0.151 40.915 40.800 -0.060 0.000 0.912 136 D HN 0.365 nan 8.370 nan 0.000 0.524 137 L N 0.161 121.330 121.223 -0.089 0.000 2.313 137 L HA 0.051 4.392 4.340 0.000 0.000 0.214 137 L C 1.258 178.117 176.870 -0.018 0.000 1.119 137 L CA 0.427 55.220 54.840 -0.079 0.000 0.809 137 L CB 0.015 41.957 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 -0.861 53.943 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 -0.162 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 51.593 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 1.842 121.501 119.800 -0.235 0.000 2.503 140 Q HA 0.457 4.797 4.340 0.000 0.000 0.227 140 Q C 0.414 176.233 176.000 -0.301 0.000 1.109 140 Q CA -0.110 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 1.815 110.297 108.800 -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 -0.846 173.902 174.900 -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 -0.674 119.869 120.500 0.072 0.000 2.670 142 R HA 0.782 5.122 4.340 0.000 0.000 0.289 142 R C -0.595 175.962 176.300 0.429 0.000 0.965 142 R CA -0.723 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 -0.715 114.045 114.554 0.343 0.000 2.735 143 T HA 0.440 4.790 4.350 0.000 0.000 0.262 143 T C 0.104 174.863 174.700 0.097 0.000 0.955 143 T CA 0.060 62.272 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 -0.165 174.437 174.600 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 0.433 nan 8.310 nan 0.000 0.635 145 S N 2.505 118.197 115.700 -0.014 0.000 2.751 145 S HA 0.501 4.971 4.470 0.000 0.000 0.310 145 S C 0.580 175.166 174.600 -0.024 0.000 1.128 145 S CA -0.598 57.585 58.200 -0.027 0.000 0.931 145 S CB 1.130 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 0.285 118.969 118.700 -0.026 0.000 2.336 146 N HA 0.257 4.997 4.740 0.000 0.000 0.189 146 N C -0.170 175.323 175.510 -0.029 0.000 1.113 146 N CA 0.081 53.120 53.050 -0.019 0.000 0.858 146 N CB 0.361 38.840 38.487 -0.013 0.000 0.970 146 N HN 0.568 nan 8.380 nan 0.000 0.471 147 A N -0.011 122.777 122.820 -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 0.312 121.461 121.223 -0.124 0.000 2.401 148 L HA 0.601 4.941 4.340 0.000 0.000 0.266 148 L C -0.717 176.085 176.870 -0.115 0.000 0.991 148 L CA -0.349 54.389 54.840 -0.170 0.000 0.818 148 L CB 2.411 44.305 42.059 -0.275 0.000 1.321 148 L HN 0.807 nan 8.230 nan 0.000 0.413 149 E N 2.690 122.820 120.200 -0.117 0.000 2.220 149 E HA 0.365 4.715 4.350 0.000 0.000 0.256 149 E C -1.731 174.828 176.600 -0.069 0.000 0.881 149 E CA -0.606 55.709 56.400 -0.141 0.000 0.766 149 E CB 1.828 31.455 29.700 -0.122 0.000 1.187 149 E HN 0.408 nan 8.360 nan 0.000 0.419 150 Y N -0.512 119.755 120.300 -0.056 0.000 2.487 150 Y HA 0.728 5.278 4.550 0.000 0.000 0.337 150 Y C -0.640 175.236 175.900 -0.040 0.000 1.076 150 Y CA -1.378 56.677 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 3.357 123.368 119.914 0.162 0.000 2.495 151 V HA 0.684 4.804 4.120 0.000 0.000 0.298 151 V C -0.583 175.633 176.094 0.203 0.000 1.031 151 V CA -0.901 61.481 62.300 0.135 0.000 0.871 151 V CB 1.207 33.079 31.823 0.081 0.000 0.988 151 V HN 0.924 nan 8.190 nan 0.000 0.432 152 R N 1.948 122.576 120.500 0.214 0.000 2.750 152 R HA 0.628 4.968 4.340 0.000 0.000 0.281 152 R C -0.479 175.872 176.300 0.086 0.000 0.972 152 R CA -0.746 55.451 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 1.708 121.880 120.200 -0.048 0.000 2.351 153 E HA -0.069 4.281 4.350 0.000 0.000 0.266 153 E C -0.283 176.174 176.600 -0.239 0.000 1.031 153 E CA -0.026 56.140 56.400 -0.389 0.000 0.911 153 E CB 0.853 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 -0.399 176.145 176.600 -0.093 0.000 0.969 154 E CA 0.734 57.060 56.400 -0.124 0.000 0.834 154 E CB 0.335 29.989 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 -0.731 175.391 176.094 0.046 0.000 1.014 155 V CA -0.538 61.750 62.300 -0.019 0.000 0.831 155 V CB 1.060 32.880 31.823 -0.006 0.000 1.000 155 V HN 0.282 nan 8.190 nan 0.000 0.433 156 F N 4.148 124.032 119.950 -0.111 0.000 2.334 156 F HA 0.320 4.847 4.527 0.000 0.000 0.365 156 F C 0.630 176.399 175.800 -0.051 0.000 1.124 156 F CA -0.649 57.297 58.000 -0.091 0.000 1.166 156 F CB 0.627 39.577 39.000 -0.083 0.000 1.355 156 F HN 0.477 nan 8.300 nan 0.000 0.532 157 T N 4.194 118.865 114.554 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 -0.518 68.372 68.868 0.037 0.000 0.976 157 T HN 0.479 nan 8.240 nan 0.000 0.612 158 N N 3.246 121.678 118.700 -0.447 0.000 2.437 158 N HA 0.126 4.866 4.740 0.000 0.000 0.243 158 N C 0.440 175.823 175.510 -0.212 0.000 1.041 158 N CA -0.370 52.388 53.050 -0.486 0.000 0.940 158 N CB 0.360 38.323 38.487 -0.874 0.000 1.133 158 N HN 0.222 nan 8.380 nan 0.000 0.506 159 N N 1.964 120.608 118.700 -0.095 0.000 2.234 159 N HA 0.123 4.863 4.740 0.000 0.000 0.227 159 N C -0.523 174.966 175.510 -0.035 0.000 1.151 159 N CA -0.184 52.833 53.050 -0.055 0.000 0.865 159 N CB 0.650 39.122 38.487 -0.025 0.000 1.066 159 N HN 0.577 nan 8.380 nan 0.000 0.515 160 A N 0.638 123.436 122.820 -0.036 0.000 2.546 160 A HA 0.114 4.434 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 0.645 52.674 52.037 -0.013 0.000 0.757 160 A CB 0.390 19.387 19.000 -0.005 0.000 0.991 160 A HN 0.220 nan 8.150 nan 0.000 0.503 161 D N 0.823 121.218 120.400 -0.010 0.000 2.759 161 D HA 0.372 5.012 4.640 0.000 0.000 0.321 161 D C -1.140 175.157 176.300 -0.005 0.000 1.267 161 D CA -0.367 53.627 54.000 -0.011 0.000 0.933 161 D CB 1.902 42.694 40.800 -0.013 0.000 1.431 161 D HN 0.288 nan 8.370 nan 0.000 0.504 162 V N 1.332 121.243 119.914 -0.005 0.000 2.555 162 V HA 0.280 4.400 4.120 0.000 0.000 0.286 162 V C 0.185 176.279 176.094 -0.001 0.000 1.044 162 V CA -0.343 61.956 62.300 -0.002 0.000 1.026 162 V CB 1.170 32.991 31.823 -0.003 0.000 0.981 162 V HN 0.260 nan 8.190 nan 0.000 0.480 163 V N 4.400 124.314 119.914 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 61.658 62.300 0.002 0.000 0.861 163 V CB 1.506 33.331 31.823 0.004 0.000 0.985 163 V HN 1.036 nan 8.190 nan 0.000 0.436 164 A N 3.378 126.198 122.820 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 51.904 52.037 0.001 0.000 0.790 164 A CB 0.133 19.134 19.000 0.000 0.000 1.042 164 A HN 0.922 nan 8.150 nan 0.000 0.497 165 E N 0.650 120.851 120.200 0.002 0.000 2.413 165 E HA 0.146 4.496 4.350 0.000 0.000 0.263 165 E C 0.161 176.762 176.600 0.002 0.000 1.015 165 E CA 0.396 56.797 56.400 0.002 0.000 0.916 165 E CB 0.179 29.881 29.700 0.002 0.000 0.947 165 E HN 0.633 nan 8.360 nan 0.000 0.440 166 K N 0.153 120.554 120.400 0.003 0.000 3.177 166 K HA -0.247 4.073 4.320 0.000 0.000 0.266 166 K C -1.087 175.514 176.600 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 0.379 123.200 122.820 0.003 0.000 2.485 167 A HA 0.708 5.028 4.320 0.000 0.000 0.292 167 A C -0.692 176.894 177.584 0.004 0.000 1.147 167 A CA -0.995 51.043 52.037 0.003 0.000 0.750 167 A CB 1.188 20.189 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 0.517 55.360 54.840 0.005 0.000 0.869 168 L CB 0.018 42.080 42.059 0.005 0.000 1.130 168 L HN 0.608 nan 8.230 nan 0.000 0.474 169 K N 5.272 125.676 120.400 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 54.671 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 -1.005 176.307 177.300 0.021 0.000 1.228 170 P CA -0.272 62.835 63.100 0.012 0.000 0.786 170 P CB 0.596 32.300 31.700 0.007 0.000 0.927 171 E N 1.217 121.430 120.200 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 0.283 nan 8.360 nan 0.000 0.397 172 S N 3.404 119.146 115.700 0.069 0.000 2.482 172 S HA 0.333 4.803 4.470 0.000 0.000 0.303 172 S C -1.123 173.553 174.600 0.128 0.000 1.091 172 S CA -0.833 57.430 58.200 0.106 0.000 1.057 172 S CB 1.556 64.854 63.200 0.164 0.000 1.031 172 S HN 0.589 nan 8.310 nan 0.000 0.485 173 D N 1.221 121.703 120.400 0.137 0.000 2.433 173 D HA 0.648 5.288 4.640 0.000 0.000 0.236 173 D C -0.944 175.452 176.300 0.161 0.000 1.026 173 D CA -0.486 53.587 54.000 0.122 0.000 0.884 173 D CB 1.100 41.948 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 -0.226 175.903 176.117 0.020 0.000 1.069 174 I CA -0.668 60.651 61.300 0.031 0.000 1.045 174 I CB 2.490 40.455 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 -0.927 173.571 174.700 -0.338 0.000 1.043 175 T CA -0.463 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 0.650 120.599 119.950 -0.002 0.000 2.664 176 F HA 0.785 5.312 4.527 0.000 0.000 0.329 176 F C 0.195 175.990 175.800 -0.008 0.000 1.090 176 F CA -0.705 57.291 58.000 -0.007 0.000 0.978 176 F CB 2.153 41.142 39.000 -0.018 0.000 1.378 176 F HN 0.670 nan 8.300 nan 0.000 0.495 177 S N 0.095 115.915 115.700 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 0.085 0.000 0.866 177 S CB 1.813 65.037 63.200 0.041 0.000 1.111 177 S HN 0.703 nan 8.310 nan 0.000 0.457 178 K N 1.816 122.205 120.400 -0.020 0.000 2.268 178 K HA 0.280 4.600 4.320 0.000 0.000 0.276 178 K C -0.787 175.709 176.600 -0.173 0.000 1.080 178 K CA -0.392 55.840 56.287 -0.091 0.000 0.910 178 K CB 0.506 32.959 32.500 -0.079 0.000 1.163 178 K HN 0.582 nan 8.250 nan 0.000 0.465 179 Q N 2.452 122.041 119.800 -0.351 0.000 2.257 179 Q HA 0.226 4.566 4.340 0.000 0.000 0.255 179 Q C -0.568 175.070 176.000 -0.604 0.000 0.920 179 Q CA -0.252 55.256 55.803 -0.492 0.000 0.927 179 Q CB 1.990 30.340 28.738 -0.648 0.000 1.229 179 Q HN 0.598 nan 8.270 nan 0.000 0.433 180 T N 0.977 115.348 114.554 -0.305 0.000 2.902 180 T HA 0.706 5.056 4.350 0.000 0.000 0.283 180 T C -0.542 174.108 174.700 -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 3.299 126.106 122.820 -0.021 0.000 2.605 181 A HA 0.512 4.832 4.320 0.000 0.000 0.293 181 A C -0.130 177.469 177.584 0.025 0.000 1.216 181 A CA -0.929 51.149 52.037 0.068 0.000 0.742 181 A CB 0.366 19.479 19.000 0.189 0.000 1.170 181 A HN 0.720 nan 8.150 nan 0.000 0.443 182 N N 0.624 119.339 118.700 0.024 0.000 2.482 182 N HA 0.226 4.966 4.740 0.000 0.000 0.260 182 N C -0.290 175.235 175.510 0.026 0.000 1.236 182 N CA -0.076 52.981 53.050 0.012 0.000 0.938 182 N CB 2.137 40.630 38.487 0.011 0.000 1.128 182 N HN 0.422 nan 8.380 nan 0.000 0.448 183 V N 1.933 121.857 119.914 0.017 0.000 2.509 183 V HA 0.270 4.390 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 -0.233 62.085 62.300 0.030 0.000 0.952 183 V CB 0.740 32.579 31.823 0.027 0.000 0.988 183 V HN 0.505 nan 8.190 nan 0.000 0.469 184 K N 3.526 123.944 120.400 0.031 0.000 2.313 184 K HA 0.643 4.963 4.320 0.000 0.000 0.235 184 K C -0.692 175.922 176.600 0.023 0.000 1.035 184 K CA -0.597 55.704 56.287 0.024 0.000 0.868 184 K CB 2.023 34.537 32.500 0.023 0.000 1.232 184 K HN 0.673 nan 8.250 nan 0.000 0.459 185 T N 1.133 115.699 114.554 0.019 0.000 2.848 185 T HA 0.609 4.959 4.350 0.000 0.000 0.285 185 T C -0.022 174.686 174.700 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 69.716 68.868 0.025 0.000 0.976 185 T HN 0.309 nan 8.240 nan 0.000 0.441 186 I N 2.399 122.974 120.570 0.007 0.000 2.465 186 I HA 0.839 5.009 4.170 0.000 0.000 0.291 186 I C -0.001 176.116 176.117 -0.000 0.000 1.014 186 I CA -0.761 60.530 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 4.677 127.499 122.820 0.004 0.000 2.544 187 A HA 0.818 5.138 4.320 0.000 0.000 0.291 187 A C -1.586 176.105 177.584 0.180 0.000 1.055 187 A CA -0.605 51.491 52.037 0.098 0.000 0.651 187 A CB 1.625 20.708 19.000 0.139 0.000 1.296 187 A HN 0.982 nan 8.150 nan 0.000 0.431 188 H N -1.313 117.817 119.070 0.100 0.000 3.094 188 H HA 0.681 5.237 4.556 0.000 0.000 0.335 188 H C -1.381 174.043 175.328 0.160 0.000 1.254 188 H CA -1.056 55.047 56.048 0.092 0.000 1.240 188 H CB 1.008 30.753 29.762 -0.028 0.000 1.936 188 H HN 1.234 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 -1.397 55.918 57.345 -0.049 0.000 1.146 189 W CB 0.920 30.378 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 -0.414 175.778 176.094 0.163 0.000 1.034 190 V CA -0.702 61.563 62.300 -0.058 0.000 0.863 190 V CB 1.437 33.209 31.823 -0.085 0.000 0.999 190 V HN 0.640 nan 8.190 nan 0.000 0.423 191 Q N 2.942 122.834 119.800 0.153 0.000 2.360 191 Q HA 0.722 5.062 4.340 0.000 0.000 0.254 191 Q C -0.275 175.792 176.000 0.111 0.000 0.975 191 Q CA -0.209 55.743 55.803 0.248 0.000 0.912 191 Q CB 1.376 30.352 28.738 0.396 0.000 1.212 191 Q HN 0.974 nan 8.270 nan 0.000 0.452 192 A N 2.700 125.577 122.820 0.096 0.000 2.346 192 A HA 0.615 4.935 4.320 0.000 0.000 0.313 192 A C -0.711 176.907 177.584 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 -0.127 115.597 115.700 0.039 0.000 2.505 193 S HA 0.148 4.618 4.470 0.000 0.000 0.276 193 S C 1.321 175.939 174.600 0.030 0.000 1.274 193 S CA -0.504 57.715 58.200 0.031 0.000 1.053 193 S CB 0.363 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 3.348 123.865 120.500 0.029 0.000 2.120 194 R HA -0.112 4.228 4.340 0.000 0.000 0.234 194 R C 1.705 178.016 176.300 0.019 0.000 1.123 194 R CA 1.891 58.008 56.100 0.029 0.000 0.975 194 R CB -0.416 29.901 30.300 0.028 0.000 0.866 194 R HN 0.829 nan 8.270 nan 0.000 0.446 195 Q N -0.521 119.286 119.800 0.011 0.000 2.016 195 Q HA -0.090 4.250 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 1.682 57.488 55.803 0.006 0.000 0.833 195 Q CB -0.116 28.622 28.738 0.000 0.000 0.895 195 Q HN 0.103 nan 8.270 nan 0.000 0.427 196 V N 0.936 120.856 119.914 0.010 0.000 2.324 196 V HA -0.296 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 1.512 63.818 62.300 0.009 0.000 1.042 196 V CB -0.524 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 -0.443 119.169 119.600 0.020 0.000 2.213 197 M HA -0.142 4.338 4.480 0.000 0.000 0.263 197 M C 1.835 178.146 176.300 0.020 0.000 1.062 197 M CA 1.520 56.834 55.300 0.024 0.000 1.105 197 M CB -1.189 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 0.178 120.587 120.400 0.016 0.000 2.183 198 D HA -0.078 4.562 4.640 0.000 0.000 0.205 198 D C 1.411 177.716 176.300 0.007 0.000 0.962 198 D CA 0.828 54.835 54.000 0.013 0.000 0.849 198 D CB -0.044 40.763 40.800 0.012 0.000 0.978 198 D HN 0.328 nan 8.370 nan 0.000 0.488 199 D N 0.717 121.120 120.400 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 0.535 54.535 54.000 -0.000 0.000 0.852 199 D CB 0.369 41.167 40.800 -0.003 0.000 0.947 199 D HN 0.032 nan 8.370 nan 0.000 0.494 200 A N 0.961 123.780 122.820 -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 1.326 20.316 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 2.023 179.336 177.300 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 -0.073 4.407 4.480 0.000 0.000 0.261 202 M C 1.661 177.994 176.300 0.055 0.000 1.069 202 M CA 1.765 57.081 55.300 0.027 0.000 1.081 202 M CB -1.801 30.802 32.600 0.005 0.000 1.412 202 M HN -0.068 nan 8.290 nan 0.000 0.482 203 L N 1.690 122.937 121.223 0.040 0.000 2.046 203 L HA -0.173 4.167 4.340 0.000 0.000 0.208 203 L C 2.621 179.565 176.870 0.124 0.000 1.077 203 L CA 2.216 57.101 54.840 0.074 0.000 0.747 203 L CB -1.127 40.955 42.059 0.038 0.000 0.896 203 L HN 0.470 nan 8.230 nan 0.000 0.432 204 Q N -0.318 119.530 119.800 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 2.832 58.677 55.803 0.070 0.000 0.855 204 Q CB -0.750 28.017 28.738 0.049 0.000 0.928 204 Q HN 0.562 nan 8.270 nan 0.000 0.418 205 S N -0.625 115.121 115.700 0.077 0.000 2.402 205 S HA -0.195 4.275 4.470 0.000 0.000 0.233 205 S C 1.583 176.236 174.600 0.088 0.000 1.030 205 S CA 1.320 59.561 58.200 0.069 0.000 1.003 205 S CB -0.666 62.572 63.200 0.064 0.000 0.813 205 S HN 0.537 nan 8.310 nan 0.000 0.477 206 Y N 2.107 122.409 120.300 0.004 0.000 2.133 206 Y HA -0.077 4.473 4.550 0.000 0.000 0.287 206 Y C 1.966 177.869 175.900 0.006 0.000 1.134 206 Y CA 1.194 59.294 58.100 0.002 0.000 1.133 206 Y CB -0.498 37.961 38.460 -0.002 0.000 0.987 206 Y HN 0.146 nan 8.280 nan 0.000 0.502 207 I N 0.560 121.174 120.570 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 37.425 38.000 0.051 0.000 1.055 207 I HN 0.378 nan 8.210 nan 0.000 0.418 208 N N 1.286 119.961 118.700 -0.042 0.000 2.013 208 N HA -0.181 4.559 4.740 0.000 0.000 0.195 208 N C 1.546 177.022 175.510 -0.058 0.000 1.051 208 N CA 1.462 54.493 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 0.789 119.434 118.700 -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 0.654 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 0.372 120.730 120.500 -0.236 0.000 2.173 210 R HA 0.205 4.545 4.340 0.000 0.000 0.208 210 R C 1.821 178.110 176.300 -0.020 0.000 1.035 210 R CA 0.191 56.178 56.100 -0.189 0.000 1.004 210 R CB -0.255 29.807 30.300 -0.397 0.000 0.917 210 R HN 0.097 nan 8.270 nan 0.000 0.462 211 L N -0.227 120.974 121.223 -0.037 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 1.183 56.026 54.840 0.006 0.000 0.779 211 L CB -0.570 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 -1.448 118.203 119.600 0.084 0.000 2.077 212 M HA -0.232 4.248 4.480 0.000 0.000 0.261 212 M C 2.337 178.699 176.300 0.104 0.000 1.070 212 M CA 1.538 56.891 55.300 0.089 0.000 1.125 212 M CB -1.452 31.183 32.600 0.059 0.000 1.339 212 M HN 0.143 nan 8.290 nan 0.000 0.409 213 Y N 1.389 121.683 120.300 -0.011 0.000 2.145 213 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 213 Y C 2.346 178.246 175.900 0.001 0.000 1.145 213 Y CA 1.877 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 0.491 109.281 108.800 -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 0.282 121.466 121.223 -0.066 0.000 2.049 215 L HA 0.278 4.618 4.340 0.000 0.000 0.203 215 L C 3.130 179.906 176.870 -0.158 0.000 1.074 215 L CA 1.563 56.300 54.840 -0.172 0.000 0.749 215 L CB -0.347 41.693 42.059 -0.032 0.000 0.907 215 L HN 0.208 nan 8.230 nan 0.000 0.439 216 A N 0.217 122.967 122.820 -0.118 0.000 1.986 216 A HA -0.219 4.101 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 2.011 53.981 52.037 -0.111 0.000 0.640 216 A CB -0.942 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 -1.080 119.975 121.223 -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 1.928 56.600 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 0.364 120.655 120.400 -0.181 0.000 2.442 218 K HA -0.181 4.139 4.320 0.000 0.000 0.198 218 K C 1.809 178.344 176.600 -0.108 0.000 1.042 218 K CA 1.017 57.221 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 0.432 120.566 120.200 -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 57.244 56.400 -0.076 0.000 0.803 219 E CB -0.155 29.503 29.700 -0.070 0.000 0.766 219 E HN 0.488 nan 8.360 nan 0.000 0.449 220 E N -0.254 119.902 120.200 -0.074 0.000 2.118 220 E HA -0.158 4.192 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 1.210 57.571 56.400 -0.065 0.000 0.804 220 E CB -0.354 29.301 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 -0.252 3.708 3.960 0.000 0.000 0.219 221 G HA3 -0.252 3.708 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 0.408 45.477 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 56.191 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 0.523 121.748 121.223 0.002 0.000 2.137 223 L HA -0.235 4.105 4.340 0.000 0.000 0.213 223 L C 2.316 179.211 176.870 0.042 0.000 1.085 223 L CA 0.906 55.758 54.840 0.020 0.000 0.760 223 L CB -0.473 41.581 42.059 -0.009 0.000 0.893 223 L HN 0.181 nan 8.230 nan 0.000 0.434 224 L N -0.816 120.416 121.223 0.015 0.000 2.200 224 L HA 0.072 4.412 4.340 0.000 0.000 0.200 224 L C 1.361 178.244 176.870 0.021 0.000 1.072 224 L CA 1.585 56.436 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 0.179 175.694 175.510 0.010 0.000 1.191 225 N CA 0.345 53.399 53.050 0.007 0.000 0.885 225 N CB 0.416 38.903 38.487 -0.001 0.000 1.162 225 N HN 0.298 nan 8.380 nan 0.000 0.512 226 G N 0.741 109.554 108.800 0.023 0.000 2.248 226 G HA2 -0.124 3.836 3.960 0.000 0.000 0.260 226 G HA3 -0.124 3.836 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 2.829 123.238 120.400 0.014 0.000 2.190 227 D HA -0.153 4.487 4.640 0.000 0.000 0.200 227 D C 2.193 178.502 176.300 0.014 0.000 0.992 227 D CA 1.894 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 0.665 175.578 174.900 0.023 0.000 0.976 228 G CA 1.311 46.429 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 1.313 63.421 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 0.997 nan 8.240 nan 0.000 0.525 230 G N 0.549 109.356 108.800 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 1.553 46.660 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 0.030 4.670 4.640 0.000 0.000 0.212 231 D C 0.447 176.757 176.300 0.016 0.000 1.021 231 D CA -0.226 53.783 54.000 0.015 0.000 0.884 231 D CB -0.027 40.781 40.800 0.014 0.000 1.001 231 D HN 0.139 nan 8.370 nan 0.000 0.506 232 N N 1.798 120.507 118.700 0.015 0.000 2.407 232 N HA 0.039 4.779 4.740 0.000 0.000 0.250 232 N C 0.548 176.074 175.510 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 39.878 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 1.326 178.240 176.870 0.072 0.000 1.224 233 L CA -0.000 54.872 54.840 0.054 0.000 0.821 233 L CB 0.289 42.380 42.059 0.053 0.000 1.101 233 L HN 0.487 nan 8.230 nan 0.000 0.488 234 E N 0.946 121.214 120.200 0.113 0.000 1.856 234 E HA 0.158 4.508 4.350 0.000 0.000 0.263 234 E C 0.164 176.881 176.600 0.194 0.000 1.137 234 E CA -0.478 55.999 56.400 0.129 0.000 1.007 234 E CB 0.328 30.126 29.700 0.163 0.000 1.117 234 E HN 0.672 nan 8.360 nan 0.000 0.438 235 G N 2.634 111.501 108.800 0.112 0.000 2.630 235 G HA2 -0.077 3.883 3.960 0.000 0.000 0.236 235 G HA3 -0.077 3.883 3.960 0.000 0.000 0.236 235 G C 1.029 175.966 174.900 0.062 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 0.779 122.067 121.223 0.108 0.000 2.013 236 L HA -0.204 4.136 4.340 0.000 0.000 0.212 236 L C 2.685 179.530 176.870 -0.043 0.000 1.073 236 L CA 1.390 56.262 54.840 0.053 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 54.028 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 0.893 121.257 120.400 -0.060 0.000 2.116 238 K HA 0.084 4.404 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 0.560 56.811 56.287 -0.060 0.000 0.952 238 K CB -0.105 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 1.226 121.030 119.914 -0.183 0.000 2.331 239 V HA 0.126 4.246 4.120 0.000 0.000 0.242 239 V C 0.912 176.903 176.094 -0.171 0.000 1.034 239 V CA 0.706 62.863 62.300 -0.239 0.000 1.027 239 V CB -0.894 30.593 31.823 -0.561 0.000 0.667 239 V HN 0.404 nan 8.190 nan 0.000 0.457 240 A N 1.108 123.829 122.820 -0.165 0.000 2.615 240 A HA -0.003 4.317 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 0.755 52.721 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 0.607 69.438 68.868 -0.061 0.000 0.905 241 T HN 1.275 nan 8.240 nan 0.000 0.535 242 A N 3.559 126.361 122.820 -0.031 0.000 2.555 242 A HA 0.182 4.502 4.320 0.000 0.000 0.233 242 A C 0.059 177.663 177.584 0.034 0.000 1.060 242 A CA -0.262 51.773 52.037 -0.004 0.000 0.759 242 A CB -0.289 18.711 19.000 -0.001 0.000 0.995 242 A HN 0.816 nan 8.150 nan 0.000 0.506 243 Y N 1.267 121.531 120.300 -0.061 0.000 2.480 243 Y HA 0.148 4.698 4.550 0.000 0.000 0.338 243 Y C 0.513 176.419 175.900 0.011 0.000 1.220 243 Y CA 0.131 58.225 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 3.457 123.399 120.400 -0.764 0.000 2.352 244 D HA 0.070 4.710 4.640 0.000 0.000 0.245 244 D C 0.476 176.365 176.300 -0.687 0.000 1.224 244 D CA 0.176 53.829 54.000 -0.579 0.000 0.879 244 D CB 1.106 41.655 40.800 -0.419 0.000 1.057 244 D HN 0.779 nan 8.370 nan 0.000 0.491 245 T N 0.988 115.375 114.554 -0.278 0.000 3.051 245 T HA -0.126 4.224 4.350 0.000 0.000 0.269 245 T C 1.851 176.483 174.700 -0.113 0.000 1.127 245 T CA 1.143 63.180 62.100 -0.105 0.000 1.107 245 T CB 0.070 68.932 68.868 -0.009 0.000 0.898 245 T HN 0.448 nan 8.240 nan 0.000 0.517 246 S N 1.379 116.979 115.700 -0.167 0.000 2.446 246 S HA 0.138 4.608 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 0.069 58.191 58.200 -0.131 0.000 0.943 246 S CB -0.627 62.508 63.200 -0.109 0.000 0.786 246 S HN 0.456 nan 8.310 nan 0.000 0.508 247 L N 1.561 122.622 121.223 -0.269 0.000 2.456 247 L HA 0.062 4.402 4.340 0.000 0.000 0.224 247 L C 0.146 176.733 176.870 -0.471 0.000 1.148 247 L CA 0.246 54.849 54.840 -0.395 0.000 0.825 247 L CB -0.763 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 1.312 119.902 118.700 -0.185 0.000 2.430 248 N HA 0.351 5.091 4.740 0.000 0.000 0.265 248 N C -0.059 175.434 175.510 -0.029 0.000 1.100 248 N CA 0.142 53.171 53.050 -0.036 0.000 0.961 248 N CB 1.565 40.089 38.487 0.063 0.000 1.075 248 N HN 0.057 nan 8.380 nan 0.000 0.478 249 A N 1.674 124.508 122.820 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 0.458 19.479 19.000 0.035 0.000 1.329 249 A HN 0.473 nan 8.150 nan 0.000 0.477 250 T N 1.051 115.625 114.554 0.034 0.000 2.853 250 T HA 0.435 4.785 4.350 0.000 0.000 0.298 250 T C 1.012 175.738 174.700 0.044 0.000 0.978 250 T CA 1.448 63.569 62.100 0.034 0.000 1.152 250 T CB 0.074 68.956 68.868 0.024 0.000 0.914 250 T HN 2.084 nan 8.240 nan 0.000 0.539 251 G N 3.477 112.305 108.800 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 -0.620 44.510 45.100 0.050 0.000 1.026 251 G HN 0.732 nan 8.290 nan 0.000 0.506 252 D N 0.624 121.069 120.400 0.076 0.000 2.193 252 D HA 0.550 5.190 4.640 0.000 0.000 0.244 252 D C 1.295 177.643 176.300 0.080 0.000 1.064 252 D CA 0.538 54.593 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 -0.465 114.140 114.554 0.084 0.000 2.766 253 T HA 0.193 4.543 4.350 0.000 0.000 0.295 253 T C 1.387 176.143 174.700 0.094 0.000 1.024 253 T CA -0.476 61.682 62.100 0.096 0.000 1.018 253 T CB 1.093 70.029 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 2.660 179.059 176.300 0.166 0.000 1.117 254 R CA 1.066 57.273 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 1.453 124.401 122.820 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 1.290 53.504 52.037 0.295 0.000 0.638 255 A CB -0.179 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 0.218 120.691 120.400 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 1.220 55.166 54.000 -0.089 0.000 0.829 256 D CB -0.231 40.530 40.800 -0.066 0.000 0.961 256 D HN 0.525 nan 8.370 nan 0.000 0.460 257 I N 0.786 121.283 120.570 -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 0.978 62.192 61.300 -0.143 0.000 1.327 257 I CB -0.293 37.380 38.000 -0.545 0.000 1.034 257 I HN -0.051 nan 8.210 nan 0.000 0.405 258 I N 1.109 121.573 120.570 -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 1.556 62.860 61.300 0.008 0.000 1.392 258 I CB -0.717 37.398 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 2.253 179.697 177.584 -0.233 0.000 1.181 259 A CA 1.786 53.516 52.037 -0.511 0.000 0.627 259 A CB -0.872 17.551 19.000 -0.962 0.000 0.818 259 A HN 0.449 nan 8.150 nan 0.000 0.445 260 H N -0.294 118.786 119.070 0.016 0.000 2.326 260 H HA -0.001 4.555 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 1.312 57.465 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 1.414 124.524 122.820 0.484 0.000 1.892 261 A HA -0.179 4.141 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 1.781 54.091 52.037 0.456 0.000 0.631 261 A CB -1.028 18.247 19.000 0.458 0.000 0.822 261 A HN 0.346 nan 8.150 nan 0.000 0.447 262 I N -1.807 118.885 120.570 0.203 0.000 2.194 262 I HA -0.311 3.859 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 2.040 63.425 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 1.684 122.017 120.300 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 1.826 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 -0.244 119.386 119.800 -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 -0.251 0.000 0.984 264 Q CA 2.004 57.594 55.803 -0.355 0.000 0.875 264 Q CB -0.143 28.554 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 2.515 265 V HA -0.197 3.923 4.120 0.000 0.000 0.250 265 V C 2.050 178.101 176.094 -0.071 0.000 1.058 265 V CA 2.026 64.282 62.300 -0.073 0.000 1.064 265 V CB -0.617 31.197 31.823 -0.014 0.000 0.675 265 V HN 0.412 nan 8.190 nan 0.000 0.461 266 T N -0.483 113.997 114.554 -0.124 0.000 3.007 266 T HA -0.128 4.222 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 0.801 62.853 62.100 -0.080 0.000 1.118 266 T CB -0.251 68.609 68.868 -0.014 0.000 0.889 266 T HN 0.563 nan 8.240 nan 0.000 0.506 267 E N 1.419 121.456 120.200 -0.273 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 0.643 56.920 56.400 -0.204 0.000 0.880 267 E CB -0.005 29.528 29.700 -0.280 0.000 0.828 267 E HN 0.566 nan 8.360 nan 0.000 0.540 268 S N -0.768 114.924 115.700 -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 -0.224 120.038 120.200 0.103 0.000 2.586 269 E HA -0.154 4.196 4.350 0.000 0.000 0.259 269 E C -1.135 175.429 176.600 -0.061 0.000 1.107 269 E CA 0.767 57.184 56.400 0.029 0.000 0.754 269 E CB -2.123 27.577 29.700 -0.001 0.000 1.335 269 E HN 0.716 nan 8.360 nan 0.000 0.411 270 F N -0.486 119.448 119.950 -0.027 0.000 2.529 270 F HA 0.427 4.954 4.527 0.000 0.000 0.320 270 F C 0.592 176.380 175.800 -0.021 0.000 1.118 270 F CA -0.725 57.261 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 5.047 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 0.990 64.221 63.200 0.051 0.000 0.900 271 S HN 0.725 nan 8.310 nan 0.000 0.505 272 A N 1.950 124.825 122.820 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 19.540 19.000 0.109 0.000 1.033 272 A HN 0.758 nan 8.150 nan 0.000 0.488 273 S N 0.414 116.220 115.700 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 0.080 109.073 108.800 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 -1.975 173.061 174.900 0.226 0.000 1.360 274 G CA -0.754 44.450 45.100 0.175 0.000 0.783 274 G HN 0.291 nan 8.290 nan 0.000 0.484 275 I N 0.207 120.818 120.570 0.067 0.000 2.498 275 I HA 0.459 4.629 4.170 0.000 0.000 0.290 275 I C -0.678 175.417 176.117 -0.038 0.000 1.032 275 I CA -1.084 60.269 61.300 0.088 0.000 1.073 275 I CB 2.370 40.419 38.000 0.080 0.000 1.251 275 I HN 0.146 nan 8.210 nan 0.000 0.426 276 V N 7.300 127.226 119.914 0.021 0.000 2.370 276 V HA 0.552 4.672 4.120 0.000 0.000 0.283 276 V C -0.139 175.980 176.094 0.043 0.000 1.023 276 V CA -0.339 61.935 62.300 -0.042 0.000 0.857 276 V CB 1.475 33.252 31.823 -0.077 0.000 0.985 276 V HN 0.479 nan 8.190 nan 0.000 0.443 277 L N 3.450 124.662 121.223 -0.019 0.000 2.393 277 L HA 0.576 4.916 4.340 0.000 0.000 0.260 277 L C -0.170 176.699 176.870 -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 1.848 120.553 118.700 0.007 0.000 2.470 278 N HA 0.144 4.884 4.740 0.000 0.000 0.268 278 N C -1.994 173.538 175.510 0.037 0.000 1.136 278 N CA -1.372 51.681 53.050 0.004 0.000 0.961 278 N CB 1.861 40.343 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 1.685 64.844 63.100 0.098 0.000 0.880 279 P CB 0.241 31.964 31.700 0.038 0.000 0.790 280 R N -0.732 119.792 120.500 0.040 0.000 2.073 280 R HA -0.127 4.213 4.340 0.000 0.000 0.234 280 R C 1.980 178.302 176.300 0.036 0.000 1.134 280 R CA 1.665 57.784 56.100 0.031 0.000 0.952 280 R CB -0.913 29.386 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 0.941 54.864 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 1.437 122.652 121.300 -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 1.356 58.620 57.345 -0.136 0.000 1.251 282 W CB -0.232 29.157 29.460 -0.117 0.000 1.136 282 W HN 0.112 nan 8.180 nan 0.000 0.526 283 H N 1.154 120.057 119.070 -0.278 0.000 2.256 283 H HA -0.167 4.389 4.556 0.000 0.000 0.299 283 H C 1.998 177.124 175.328 -0.336 0.000 1.071 283 H CA 2.627 58.463 56.048 -0.353 0.000 1.280 283 H CB -0.786 28.890 29.762 -0.144 0.000 1.370 283 H HN -0.036 nan 8.280 nan 0.000 0.490 284 N N 0.207 118.775 118.700 -0.220 0.000 2.513 284 N HA -0.123 4.617 4.740 0.000 0.000 0.187 284 N C 1.851 177.213 175.510 -0.246 0.000 1.056 284 N CA 1.182 54.094 53.050 -0.230 0.000 0.907 284 N CB 0.022 38.452 38.487 -0.095 0.000 0.954 284 N HN 0.507 nan 8.380 nan 0.000 0.445 285 I N 0.353 120.734 120.570 -0.314 0.000 2.429 285 I HA -0.056 4.114 4.170 0.000 0.000 0.247 285 I C 2.182 177.980 176.117 -0.531 0.000 1.099 285 I CA 0.345 61.481 61.300 -0.273 0.000 1.422 285 I CB -0.178 37.739 38.000 -0.139 0.000 1.112 285 I HN -0.012 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 1.935 179.148 177.584 -0.618 0.000 1.164 286 A CA 1.091 52.407 52.037 -1.202 0.000 0.644 286 A CB -0.658 17.624 19.000 -1.197 0.000 0.805 286 A HN 0.432 nan 8.150 nan 0.000 0.449 287 L N 0.220 121.109 121.223 -0.556 0.000 2.688 287 L HA 0.240 4.580 4.340 0.000 0.000 0.234 287 L C -0.199 176.546 176.870 -0.209 0.000 1.192 287 L CA -0.417 54.119 54.840 -0.507 0.000 0.984 287 L CB -0.461 41.288 42.059 -0.517 0.000 1.232 287 L HN 0.264 nan 8.230 nan 0.000 0.465 288 L N 0.986 122.164 121.223 -0.076 0.000 2.397 288 L HA 0.209 4.549 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 0.257 55.139 54.840 0.069 0.000 0.825 288 L CB 0.747 42.880 42.059 0.125 0.000 1.117 288 L HN 0.216 nan 8.230 nan 0.000 0.456 289 K N 0.969 121.462 120.400 0.155 0.000 2.340 289 K HA 0.420 4.740 4.320 0.000 0.000 0.244 289 K C -1.259 175.389 176.600 0.081 0.000 0.973 289 K CA -0.997 55.382 56.287 0.153 0.000 0.828 289 K CB 1.739 34.309 32.500 0.116 0.000 1.226 289 K HN 0.521 nan 8.250 nan 0.000 0.437 290 D N -0.550 119.881 120.400 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 41.259 40.800 0.020 0.000 1.118 290 D HN 0.293 nan 8.370 nan 0.000 0.502 291 N N -0.294 118.415 118.700 0.015 0.000 2.513 291 N HA -0.155 4.585 4.740 0.000 0.000 0.187 291 N C 0.752 176.261 175.510 -0.003 0.000 1.056 291 N CA 0.717 53.772 53.050 0.008 0.000 0.907 291 N CB 0.047 38.540 38.487 0.011 0.000 0.954 291 N HN 0.497 nan 8.380 nan 0.000 0.445 292 E N -0.659 119.535 120.200 -0.009 0.000 2.400 292 E HA 0.114 4.464 4.350 0.000 0.000 0.195 292 E C 1.209 177.786 176.600 -0.038 0.000 1.012 292 E CA 0.520 56.908 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 -0.140 108.634 108.800 -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 -0.104 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 -0.106 120.330 120.500 -0.106 0.000 2.801 294 R HA 0.371 4.711 4.340 0.000 0.000 0.273 294 R C -0.158 176.117 176.300 -0.043 0.000 1.080 294 R CA -0.177 55.850 56.100 -0.122 0.000 1.197 294 R CB -0.042 30.229 30.300 -0.048 0.000 1.109 294 R HN 0.375 nan 8.270 nan 0.000 0.535 295 Y N 1.205 121.497 120.300 -0.015 0.000 2.327 295 Y HA 0.038 4.588 4.550 0.000 0.000 0.336 295 Y C 1.803 177.707 175.900 0.005 0.000 1.035 295 Y CA -0.999 57.100 58.100 -0.002 0.000 1.165 295 Y CB 0.967 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 2.248 122.942 120.570 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 1.701 63.021 61.300 0.032 0.000 1.332 296 I CB -0.961 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 0.671 120.585 119.950 -0.059 0.000 2.053 297 F HA 0.197 4.724 4.527 0.000 0.000 0.292 297 F C 1.543 177.328 175.800 -0.024 0.000 1.125 297 F CA 1.036 58.992 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 -1.187 107.727 108.800 0.190 0.000 2.746 298 G HA2 0.482 4.442 3.960 0.000 0.000 0.297 298 G HA3 0.482 4.442 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 0.732 109.621 108.800 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 -0.750 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 1.609 178.924 177.300 0.024 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 -0.863 118.960 119.800 0.038 0.000 2.224 301 Q HA 0.086 4.426 4.340 0.000 0.000 0.203 301 Q C 0.392 176.410 176.000 0.031 0.000 0.970 301 Q CA 0.906 56.725 55.803 0.027 0.000 0.865 301 Q CB -0.117 28.639 28.738 0.029 0.000 0.922 301 Q HN 0.153 nan 8.270 nan 0.000 0.445 302 A N -0.950 121.896 122.820 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 0.380 19.426 19.000 0.077 0.000 1.279 302 A HN 0.257 nan 8.150 nan 0.000 0.397 303 F N 2.268 122.209 119.950 -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 4.184 118.940 114.554 0.338 0.000 2.932 304 T HA 0.077 4.427 4.350 0.000 0.000 0.312 304 T C 0.258 174.978 174.700 0.034 0.000 1.071 304 T CA -0.623 61.567 62.100 0.150 0.000 1.128 304 T CB 0.348 69.324 68.868 0.181 0.000 0.984 304 T HN 0.719 nan 8.240 nan 0.000 0.549 305 S N 4.142 119.893 115.700 0.086 0.000 2.600 305 S HA 0.215 4.685 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 -0.869 57.370 58.200 0.065 0.000 1.002 305 S CB 0.331 63.566 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 5.045 4.740 0.000 0.000 0.300 306 N C -0.835 174.633 175.510 -0.071 0.000 1.242 306 N CA 0.273 53.330 53.050 0.012 0.000 1.192 306 N CB -0.646 37.757 38.487 -0.140 0.000 1.463 306 N HN 0.555 nan 8.380 nan 0.000 0.539 307 I N 0.662 121.268 120.570 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 60.696 61.300 0.044 0.000 1.032 307 I CB 2.568 40.601 38.000 0.055 0.000 1.244 307 I HN -0.004 nan 8.210 nan 0.000 0.421 308 M N 5.457 125.103 119.600 0.076 0.000 2.277 308 M HA 0.270 4.750 4.480 0.000 0.000 0.282 308 M C -1.578 174.775 176.300 0.089 0.000 1.074 308 M CA -0.048 55.274 55.300 0.037 0.000 0.954 308 M CB 1.461 34.142 32.600 0.136 0.000 1.672 308 M HN 0.690 nan 8.290 nan 0.000 0.471 309 W N 3.742 125.103 121.300 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 -2.078 27.425 29.460 0.070 0.000 2.434 309 W HN 1.206 nan 8.180 nan 0.000 1.458 310 G N -1.433 107.482 108.800 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 0.141 175.114 174.900 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 1.426 122.739 121.223 0.149 0.000 2.309 311 L HA 0.459 4.799 4.340 0.000 0.000 0.282 311 L C -2.093 174.812 176.870 0.058 0.000 1.036 311 L CA -2.288 52.622 54.840 0.116 0.000 0.806 311 L CB 1.662 43.816 42.059 0.158 0.000 1.220 311 L HN -0.144 nan 8.230 nan 0.000 0.429 312 P HA 0.038 nan 4.420 nan 0.000 0.268 312 P C -0.811 176.425 177.300 -0.107 0.000 1.205 312 P CA -0.104 62.970 63.100 -0.043 0.000 0.771 312 P CB 0.759 32.438 31.700 -0.035 0.000 0.858 313 V N 4.279 124.054 119.914 -0.232 0.000 2.532 313 V HA 0.317 4.437 4.120 0.000 0.000 0.295 313 V C 0.158 176.017 176.094 -0.391 0.000 1.041 313 V CA -0.481 61.577 62.300 -0.402 0.000 0.926 313 V CB 1.993 33.297 31.823 -0.865 0.000 0.992 313 V HN 0.190 nan 8.190 nan 0.000 0.457 314 V N 6.177 125.886 119.914 -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 0.951 32.566 31.700 -0.142 0.000 0.935 316 T N 2.892 117.402 114.554 -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 70.796 68.868 -0.070 0.000 0.997 316 T HN 0.210 nan 8.240 nan 0.000 0.443 317 K N 1.656 122.042 120.400 -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 0.726 57.004 56.287 -0.016 0.000 0.948 317 K CB -0.110 32.385 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 1.141 178.711 177.584 -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 0.285 nan 8.150 nan 0.000 0.446 319 Q N 0.671 120.459 119.800 -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 56.145 55.803 -0.004 0.000 0.910 319 Q CB 0.491 29.228 28.738 -0.001 0.000 1.185 319 Q HN 0.486 nan 8.270 nan 0.000 0.401 320 A N 3.735 126.564 122.820 0.014 0.000 2.507 320 A HA 0.447 4.767 4.320 0.000 0.000 0.235 320 A C -0.035 177.564 177.584 0.026 0.000 1.070 320 A CA 0.260 52.308 52.037 0.019 0.000 0.768 320 A CB -0.162 18.852 19.000 0.025 0.000 1.011 320 A HN 0.987 nan 8.150 nan 0.000 0.502 321 A N 0.728 123.559 122.820 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 -0.871 18.133 19.000 0.007 0.000 1.044 321 A HN 2.769 nan 8.150 nan 0.000 0.498 322 G N 2.321 111.129 108.800 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 0.426 45.581 45.100 0.091 0.000 0.662 322 G HN 1.213 nan 8.290 nan 0.000 0.527 323 T N 0.749 115.430 114.554 0.212 0.000 2.841 323 T HA 0.670 5.020 4.350 0.000 0.000 0.283 323 T C -0.535 174.369 174.700 0.340 0.000 1.000 323 T CA -0.087 62.168 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 0.980 nan 8.240 nan 0.000 0.446 324 F N -0.286 119.778 119.950 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 -1.017 57.093 58.000 0.184 0.000 0.921 324 F CB 1.363 40.565 39.000 0.338 0.000 1.232 324 F HN 0.349 nan 8.300 nan 0.000 0.459 325 T N 2.693 117.356 114.554 0.182 0.000 2.928 325 T HA 0.674 5.024 4.350 0.000 0.000 0.296 325 T C -1.247 173.655 174.700 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 1.625 121.715 119.914 0.295 0.000 2.789 326 V HA 1.029 5.149 4.120 0.000 0.000 0.311 326 V C 0.370 176.485 176.094 0.034 0.000 1.073 326 V CA -0.442 62.050 62.300 0.319 0.000 0.921 326 V CB 1.902 33.896 31.823 0.285 0.000 1.009 326 V HN 1.244 nan 8.190 nan 0.000 0.426 327 G N 1.714 110.429 108.800 -0.141 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 -0.299 174.291 174.900 -0.516 0.000 1.300 327 G CA -0.043 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 -0.410 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 0.800 175.605 174.900 -0.159 0.000 1.221 328 G CA -0.236 44.780 45.100 -0.141 0.000 1.527 328 G HN 0.398 nan 8.290 nan 0.000 0.612 329 F N 1.312 121.262 119.950 -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 1.306 59.288 58.000 -0.030 0.000 1.268 329 F CB -0.090 38.894 39.000 -0.027 0.000 1.009 329 F HN 0.445 nan 8.300 nan 0.000 0.486 330 D N 1.296 121.801 120.400 0.175 0.000 2.315 330 D HA -0.252 4.388 4.640 0.000 0.000 0.211 330 D C 1.050 177.376 176.300 0.042 0.000 0.977 330 D CA 1.823 55.876 54.000 0.088 0.000 0.894 330 D CB -0.587 40.265 40.800 0.087 0.000 0.910 330 D HN 0.579 nan 8.370 nan 0.000 0.490 331 M N -4.515 115.102 119.600 0.028 0.000 5.437 331 M HA 0.612 5.092 4.480 0.000 0.000 0.649 331 M C 0.041 176.308 176.300 -0.055 0.000 2.349 331 M CA -0.320 54.988 55.300 0.013 0.000 0.357 331 M CB 0.920 33.576 32.600 0.093 0.000 1.462 331 M HN -0.111 nan 8.290 nan 0.000 0.690 332 A N -0.080 122.663 122.820 -0.128 0.000 2.192 332 A HA 0.754 5.074 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 0.317 52.235 52.037 -0.198 0.000 0.900 332 A CB 0.561 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 -0.965 114.557 115.700 -0.297 0.000 2.565 333 S HA 0.543 5.013 4.470 0.000 0.000 0.269 333 S C -1.249 173.064 174.600 -0.479 0.000 1.153 333 S CA -0.734 57.171 58.200 -0.490 0.000 0.835 333 S CB 1.568 64.612 63.200 -0.260 0.000 1.122 333 S HN 0.609 nan 8.310 nan 0.000 0.462 334 Q N -0.215 119.228 119.800 -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 -0.997 54.532 55.803 -0.457 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 1.813 121.519 119.914 -0.346 0.000 2.439 335 V HA 0.405 4.525 4.120 0.000 0.000 0.282 335 V C -1.059 174.857 176.094 -0.296 0.000 1.039 335 V CA -0.383 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 2.401 123.677 121.300 -0.039 0.000 2.361 336 W HA 0.462 5.122 4.660 0.000 0.000 0.314 336 W C -0.128 176.386 176.519 -0.007 0.000 1.041 336 W CA -0.611 56.728 57.345 -0.010 0.000 1.241 336 W CB 0.989 30.456 29.460 0.011 0.000 1.279 336 W HN 0.472 nan 8.180 nan 0.000 0.436 337 D N 3.264 123.772 120.400 0.180 0.000 2.347 337 D HA 0.073 4.713 4.640 0.000 0.000 0.235 337 D C 1.287 177.662 176.300 0.126 0.000 1.149 337 D CA -0.208 53.860 54.000 0.112 0.000 0.850 337 D CB 1.648 42.480 40.800 0.053 0.000 1.061 337 D HN 0.316 nan 8.370 nan 0.000 0.487 338 R N 3.237 123.800 120.500 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 57.152 56.100 0.080 0.000 0.980 338 R CB 0.249 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 -1.722 174.599 176.300 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 34.474 32.600 0.033 0.000 1.639 339 M HN 0.025 nan 8.290 nan 0.000 0.461 340 D N 3.257 123.675 120.400 0.030 0.000 2.399 340 D HA 0.215 4.855 4.640 0.000 0.000 0.241 340 D C 0.090 176.406 176.300 0.025 0.000 1.133 340 D CA 0.329 54.344 54.000 0.024 0.000 0.890 340 D CB 1.208 42.020 40.800 0.020 0.000 1.201 340 D HN 0.777 nan 8.370 nan 0.000 0.432 341 A N 2.400 125.234 122.820 0.024 0.000 2.545 341 A HA 0.303 4.623 4.320 0.000 0.000 0.253 341 A C 0.262 177.866 177.584 0.032 0.000 1.074 341 A CA 0.376 52.431 52.037 0.030 0.000 0.760 341 A CB 0.030 19.047 19.000 0.029 0.000 1.005 341 A HN 0.456 nan 8.150 nan 0.000 0.506 342 T N 1.396 115.973 114.554 0.038 0.000 2.896 342 T HA 0.563 4.913 4.350 0.000 0.000 0.297 342 T C -0.737 173.988 174.700 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 70.625 68.868 0.029 0.000 1.159 342 T HN 0.480 nan 8.240 nan 0.000 0.499 343 V N 2.068 122.004 119.914 0.036 0.000 2.409 343 V HA 0.502 4.622 4.120 0.000 0.000 0.291 343 V C -0.273 175.841 176.094 0.032 0.000 1.020 343 V CA -0.709 61.614 62.300 0.037 0.000 0.848 343 V CB 1.491 33.332 31.823 0.030 0.000 0.990 343 V HN 0.833 nan 8.190 nan 0.000 0.430 344 E N 2.819 123.041 120.200 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 55.626 56.400 0.029 0.000 0.794 344 E CB 2.899 32.612 29.700 0.023 0.000 1.210 344 E HN 0.435 nan 8.360 nan 0.000 0.414 345 V N 1.087 121.016 119.914 0.027 0.000 2.709 345 V HA 0.464 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 1.949 33.793 31.823 0.035 0.000 1.003 345 V HN 0.596 nan 8.190 nan 0.000 0.425 346 S N 3.106 118.819 115.700 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 1.655 64.846 63.200 -0.015 0.000 1.021 346 S HN 0.722 nan 8.310 nan 0.000 0.483 347 R N 2.448 122.968 120.500 0.032 0.000 2.189 347 R HA 0.169 4.509 4.340 0.000 0.000 0.203 347 R C 0.953 177.305 176.300 0.087 0.000 1.012 347 R CA 0.586 56.730 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 0.160 nan 8.360 nan 0.000 0.492 349 D N 1.427 121.819 120.400 -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 0.478 54.451 54.000 -0.045 0.000 0.883 349 D CB 0.332 41.086 40.800 -0.076 0.000 1.149 349 D HN -0.001 nan 8.370 nan 0.000 0.488 350 R N 2.156 122.630 120.500 -0.043 0.000 3.835 350 R HA -0.306 4.034 4.340 0.000 0.000 0.455 350 R C 0.198 176.511 176.300 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 0.454 176.796 176.300 0.071 0.000 1.166 351 D CA -0.020 54.014 54.000 0.057 0.000 0.830 351 D CB -0.099 40.724 40.800 0.039 0.000 0.960 351 D HN 0.264 nan 8.370 nan 0.000 0.497 352 N N -0.092 118.658 118.700 0.082 0.000 2.270 352 N HA -0.060 4.680 4.740 0.000 0.000 0.181 352 N C 0.818 176.407 175.510 0.132 0.000 1.016 352 N CA 0.480 53.584 53.050 0.090 0.000 0.870 352 N CB -0.291 38.245 38.487 0.081 0.000 0.979 352 N HN 0.238 nan 8.380 nan 0.000 0.431 353 F N 0.614 120.564 119.950 -0.000 0.000 2.234 353 F HA -0.042 4.485 4.527 0.000 0.000 0.299 353 F C 1.790 177.592 175.800 0.003 0.000 1.087 353 F CA 0.792 58.792 58.000 0.001 0.000 1.340 353 F CB -0.110 38.889 39.000 -0.003 0.000 1.031 353 F HN -0.176 nan 8.300 nan 0.000 0.500 354 V N -0.228 119.687 119.914 0.001 0.000 2.535 354 V HA -0.144 3.976 4.120 0.000 0.000 0.246 354 V C 1.923 177.972 176.094 -0.075 0.000 1.045 354 V CA 1.486 63.735 62.300 -0.085 0.000 1.058 354 V CB -0.471 31.354 31.823 0.003 0.000 0.689 354 V HN 0.140 nan 8.190 nan 0.000 0.461 355 K N 0.165 120.551 120.400 -0.024 0.000 2.444 355 K HA 0.133 4.453 4.320 0.000 0.000 0.193 355 K C 0.017 176.603 176.600 -0.023 0.000 1.024 355 K CA -0.044 56.234 56.287 -0.015 0.000 1.077 355 K CB -0.046 32.463 32.500 0.015 0.000 0.833 355 K HN 0.382 nan 8.250 nan 0.000 0.517 356 N N 1.488 120.158 118.700 -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 0.004 0.000 1.066 356 N CA 0.973 53.996 53.050 -0.045 0.000 0.717 356 N CB -0.414 38.036 38.487 -0.061 0.000 0.885 356 N HN 0.198 nan 8.380 nan 0.000 0.547 357 M N 0.115 119.734 119.600 0.032 0.000 2.821 357 M HA 0.604 5.084 4.480 0.000 0.000 0.294 357 M C -0.207 176.134 176.300 0.068 0.000 1.195 357 M CA -0.691 54.640 55.300 0.052 0.000 0.784 357 M CB 1.488 34.127 32.600 0.065 0.000 1.755 357 M HN 0.140 nan 8.290 nan 0.000 0.477 358 L N 0.041 121.310 121.223 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 2.080 44.178 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 62.065 62.100 0.132 0.000 0.978 359 T CB 0.690 69.600 68.868 0.069 0.000 0.930 359 T HN 0.362 nan 8.240 nan 0.000 0.447 360 I N 3.906 124.564 120.570 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 60.361 61.300 0.101 0.000 1.154 360 I CB 1.636 39.673 38.000 0.063 0.000 1.315 360 I HN 0.301 nan 8.210 nan 0.000 0.448 361 L N 7.209 128.493 121.223 0.102 0.000 2.346 361 L HA 0.628 4.968 4.340 0.000 0.000 0.274 361 L C -1.147 175.779 176.870 0.092 0.000 1.007 361 L CA -0.233 54.681 54.840 0.124 0.000 0.818 361 L CB 1.762 43.882 42.059 0.101 0.000 1.284 361 L HN 0.766 nan 8.230 nan 0.000 0.424 362 C N 5.754 125.129 119.300 0.125 0.000 2.442 362 C HA 0.751 5.211 4.460 0.000 0.000 0.335 362 C C -0.607 174.487 174.990 0.174 0.000 1.134 362 C CA -0.268 58.828 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 3.868 124.134 120.200 0.111 0.000 2.393 363 E HA 0.796 5.146 4.350 0.000 0.000 0.265 363 E C -1.307 175.327 176.600 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 0.702 nan 8.360 nan 0.000 0.435 364 E N 0.172 120.397 120.200 0.040 0.000 2.380 364 E HA 0.293 4.643 4.350 0.000 0.000 0.281 364 E C -1.553 175.063 176.600 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 31.655 29.700 0.018 0.000 1.228 364 E HN 0.499 nan 8.360 nan 0.000 0.436 365 R N 3.445 123.963 120.500 0.030 0.000 2.388 365 R HA 0.498 4.838 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 -0.551 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 1.340 122.588 121.223 0.042 0.000 2.319 366 L HA 0.855 5.195 4.340 0.000 0.000 0.267 366 L C -0.346 176.567 176.870 0.071 0.000 1.011 366 L CA -1.111 53.762 54.840 0.055 0.000 0.818 366 L CB 2.204 44.281 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 -1.560 176.121 177.584 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 20.321 19.000 0.138 0.000 1.248 367 A HN 0.460 nan 8.150 nan 0.000 0.424 368 L N 2.853 124.124 121.223 0.080 0.000 2.264 368 L HA 0.791 5.131 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 1.108 43.124 42.059 -0.072 0.000 1.192 368 L HN 0.860 nan 8.230 nan 0.000 0.425 369 A N 4.431 127.197 122.820 -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 0.267 0.000 1.189 369 A HN 0.769 nan 8.150 nan 0.000 0.489 370 H N 3.205 122.291 119.070 0.028 0.000 2.725 370 H HA 0.218 4.774 4.556 0.000 0.000 0.283 370 H C -0.058 175.269 175.328 -0.001 0.000 1.110 370 H CA -0.033 55.984 56.048 -0.053 0.000 1.289 370 H CB 0.366 30.149 29.762 0.035 0.000 1.400 370 H HN 0.868 nan 8.280 nan 0.000 0.493 371 Y N 1.672 121.846 120.300 -0.210 0.000 2.092 371 Y HA -0.021 4.529 4.550 0.000 0.000 0.282 371 Y C 0.967 176.778 175.900 -0.149 0.000 1.126 371 Y CA 0.364 58.277 58.100 -0.311 0.000 1.111 371 Y CB 0.422 38.705 38.460 -0.296 0.000 0.987 371 Y HN 0.050 nan 8.280 nan 0.000 0.489 372 R N 0.750 121.252 120.500 0.003 0.000 2.312 372 R HA 0.193 4.533 4.340 0.000 0.000 0.310 372 R C -2.459 173.776 176.300 -0.107 0.000 1.064 372 R CA -1.561 54.477 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 0.096 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 64.029 63.100 -0.080 0.000 0.787 373 P CB 0.433 32.103 31.700 -0.050 0.000 0.788 374 T N -1.055 113.440 114.554 -0.099 0.000 3.035 374 T HA 0.004 4.354 4.350 0.000 0.000 0.268 374 T C 1.571 176.200 174.700 -0.119 0.000 1.109 374 T CA 1.172 63.215 62.100 -0.094 0.000 1.119 374 T CB -0.425 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 0.693 123.411 122.820 -0.170 0.000 2.415 375 A HA 0.511 4.831 4.320 0.000 0.000 0.248 375 A C 0.476 177.911 177.584 -0.247 0.000 1.299 375 A CA -0.203 51.716 52.037 -0.197 0.000 0.899 375 A CB -0.154 18.674 19.000 -0.286 0.000 0.997 375 A HN 0.481 nan 8.150 nan 0.000 0.506 376 I N 0.160 120.604 120.570 -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 -0.672 60.489 61.300 -0.231 0.000 1.053 376 I CB 2.269 40.137 38.000 -0.219 0.000 1.241 376 I HN 0.000 nan 8.210 nan 0.000 0.421 377 I N 5.445 125.962 120.570 -0.088 0.000 2.533 377 I HA 0.421 4.591 4.170 0.000 0.000 0.290 377 I C -0.610 175.427 176.117 -0.133 0.000 1.056 377 I CA -0.619 60.646 61.300 -0.057 0.000 1.057 377 I CB 2.274 40.293 38.000 0.032 0.000 1.240 377 I HN 0.478 nan 8.210 nan 0.000 0.423 378 K N 4.149 124.436 120.400 -0.188 0.000 2.259 378 K HA 0.893 5.213 4.320 0.000 0.000 0.249 378 K C -0.815 175.508 176.600 -0.461 0.000 0.942 378 K CA -0.484 55.607 56.287 -0.328 0.000 0.816 378 K CB 2.473 34.873 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 44.247 45.100 -0.542 0.000 0.807 379 G HN 0.429 nan 8.290 nan 0.000 0.485 380 T N 0.833 115.513 114.554 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 1.033 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 0.190 4.717 4.527 0.000 0.000 0.341 381 F C 1.385 177.237 175.800 0.087 0.000 1.288 381 F CA -0.137 57.926 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 3.049 118.841 115.700 0.153 0.000 2.481 382 S HA 0.395 4.865 4.470 0.000 0.000 0.282 382 S C 0.103 174.779 174.600 0.126 0.000 1.243 382 S CA 0.094 58.370 58.200 0.128 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