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 2ft1_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 0.000 174.598 174.600 -0.003 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 2.226 123.447 121.223 -0.003 0.000 2.353 105 L HA 0.699 5.039 4.340 0.000 0.000 0.269 105 L C 0.703 177.571 176.870 -0.003 0.000 1.085 105 L CA 0.562 55.400 54.840 -0.003 0.000 0.938 105 L CB 0.099 42.157 42.059 -0.003 0.000 1.312 105 L HN 1.030 nan 8.230 nan 0.000 0.429 106 G N 0.598 109.397 108.800 -0.003 0.000 2.557 106 G HA2 0.373 4.333 3.960 0.000 0.000 0.302 106 G HA3 0.373 4.333 3.960 0.000 0.000 0.302 106 G C 0.448 175.346 174.900 -0.004 0.000 1.311 106 G CA 0.176 45.274 45.100 -0.003 0.000 1.030 106 G HN 0.504 nan 8.290 nan 0.000 0.509 107 S N -0.708 114.990 115.700 -0.004 0.000 2.582 107 S HA 0.155 4.625 4.470 0.000 0.000 0.234 107 S C 0.025 174.622 174.600 -0.004 0.000 0.961 107 S CA -0.386 57.812 58.200 -0.004 0.000 0.953 107 S CB -0.145 63.053 63.200 -0.005 0.000 0.800 107 S HN 0.434 nan 8.310 nan 0.000 0.471 108 D N 1.978 122.375 120.400 -0.004 0.000 2.378 108 D HA 0.268 4.908 4.640 0.000 0.000 0.238 108 D C 1.534 177.831 176.300 -0.004 0.000 1.180 108 D CA 0.599 54.596 54.000 -0.004 0.000 0.895 108 D CB 0.940 41.738 40.800 -0.004 0.000 1.192 108 D HN 0.314 nan 8.370 nan 0.000 0.438 109 A N 1.924 124.741 122.820 -0.004 0.000 1.883 109 A HA -0.206 4.114 4.320 0.000 0.000 0.217 109 A C 1.301 178.882 177.584 -0.004 0.000 1.186 109 A CA 1.774 53.808 52.037 -0.005 0.000 0.624 109 A CB -0.359 18.638 19.000 -0.005 0.000 0.822 109 A HN 0.679 nan 8.150 nan 0.000 0.444 110 D N -0.960 119.437 120.400 -0.004 0.000 2.395 110 D HA 0.115 4.755 4.640 0.000 0.000 0.250 110 D C 0.755 177.053 176.300 -0.003 0.000 1.203 110 D CA 0.933 54.931 54.000 -0.004 0.000 0.872 110 D CB 0.256 41.054 40.800 -0.003 0.000 0.941 110 D HN 0.308 nan 8.370 nan 0.000 0.504 111 S N -0.924 114.774 115.700 -0.004 0.000 4.163 111 S HA 0.540 5.010 4.470 0.000 0.000 0.164 111 S C 0.927 175.525 174.600 -0.004 0.000 0.896 111 S CA 0.643 58.841 58.200 -0.003 0.000 1.125 111 S CB -0.002 63.196 63.200 -0.003 0.000 1.698 111 S HN 0.250 nan 8.310 nan 0.000 0.817 112 A N -0.049 122.769 122.820 -0.004 0.000 2.606 112 A HA 0.556 4.876 4.320 0.000 0.000 0.230 112 A C 1.660 179.242 177.584 -0.004 0.000 1.279 112 A CA 0.862 52.897 52.037 -0.004 0.000 1.010 112 A CB -0.505 18.493 19.000 -0.004 0.000 1.271 112 A HN 0.685 nan 8.150 nan 0.000 0.584 113 G N 0.409 109.206 108.800 -0.004 0.000 2.479 113 G HA2 -0.131 3.829 3.960 0.000 0.000 0.220 113 G HA3 -0.131 3.829 3.960 0.000 0.000 0.220 113 G C 1.385 176.282 174.900 -0.005 0.000 1.115 113 G CA 1.494 46.591 45.100 -0.005 0.000 0.757 113 G HN 0.444 nan 8.290 nan 0.000 0.560 114 S N -0.165 115.532 115.700 -0.005 0.000 2.500 114 S HA 0.044 4.514 4.470 0.000 0.000 0.239 114 S C 1.899 176.496 174.600 -0.005 0.000 0.989 114 S CA 0.302 58.499 58.200 -0.005 0.000 0.951 114 S CB -0.033 63.164 63.200 -0.005 0.000 0.759 114 S HN 0.353 nan 8.310 nan 0.000 0.523 115 L N 0.578 121.798 121.223 -0.005 0.000 2.509 115 L HA 0.316 4.656 4.340 0.000 0.000 0.222 115 L C -0.109 176.758 176.870 -0.005 0.000 1.123 115 L CA 0.400 55.237 54.840 -0.005 0.000 0.856 115 L CB 0.216 42.272 42.059 -0.004 0.000 0.985 115 L HN 0.205 nan 8.230 nan 0.000 0.456 116 I N 0.400 120.967 120.570 -0.006 0.000 2.331 116 I HA 0.155 4.325 4.170 0.000 0.000 0.292 116 I C -0.294 175.819 176.117 -0.007 0.000 0.998 116 I CA -0.479 60.818 61.300 -0.006 0.000 1.267 116 I CB 1.247 39.243 38.000 -0.006 0.000 1.386 116 I HN -0.016 nan 8.210 nan 0.000 0.476 117 Q N 6.747 126.543 119.800 -0.007 0.000 2.314 117 Q HA 0.413 4.753 4.340 0.000 0.000 0.259 117 Q C -2.166 173.828 176.000 -0.009 0.000 0.951 117 Q CA -1.767 54.031 55.803 -0.008 0.000 0.909 117 Q CB 1.383 30.116 28.738 -0.008 0.000 1.236 117 Q HN 0.363 nan 8.270 nan 0.000 0.444 118 P HA 0.049 nan 4.420 nan 0.000 0.265 118 P C -0.232 177.061 177.300 -0.012 0.000 1.193 118 P CA 0.052 63.145 63.100 -0.011 0.000 0.765 118 P CB 0.442 32.135 31.700 -0.012 0.000 0.823 119 M N 3.216 122.809 119.600 -0.011 0.000 2.246 119 M HA 0.008 4.488 4.480 0.000 0.000 0.350 119 M C -0.085 176.207 176.300 -0.014 0.000 1.406 119 M CA 0.006 55.299 55.300 -0.012 0.000 1.089 119 M CB 0.307 32.900 32.600 -0.011 0.000 1.782 119 M HN 0.274 nan 8.290 nan 0.000 0.457 120 Q N 5.132 124.923 119.800 -0.015 0.000 2.286 120 Q HA 0.305 4.645 4.340 0.000 0.000 0.257 120 Q C -0.603 175.385 176.000 -0.019 0.000 0.941 120 Q CA -0.029 55.763 55.803 -0.019 0.000 0.912 120 Q CB 0.931 29.657 28.738 -0.019 0.000 1.192 120 Q HN 0.619 nan 8.270 nan 0.000 0.410 121 I N 5.235 125.792 120.570 -0.022 0.000 2.287 121 I HA 0.224 4.394 4.170 0.000 0.000 0.290 121 I C -1.848 174.252 176.117 -0.027 0.000 1.069 121 I CA -2.165 59.122 61.300 -0.023 0.000 1.237 121 I CB 0.043 38.029 38.000 -0.023 0.000 1.418 121 I HN 0.219 nan 8.210 nan 0.000 0.481 122 P HA 0.338 nan 4.420 nan 0.000 0.266 122 P C 0.370 177.651 177.300 -0.031 0.000 1.195 122 P CA 0.515 63.599 63.100 -0.027 0.000 0.768 122 P CB 0.548 32.236 31.700 -0.019 0.000 0.838 123 G N 1.259 110.034 108.800 -0.042 0.000 2.699 123 G HA2 -0.111 3.849 3.960 0.000 0.000 0.686 123 G HA3 -0.111 3.849 3.960 0.000 0.000 0.686 123 G C -0.864 173.991 174.900 -0.076 0.000 1.301 123 G CA -0.823 44.248 45.100 -0.049 0.000 0.816 123 G HN 0.514 nan 8.290 nan 0.000 0.595 124 I N 0.099 120.609 120.570 -0.100 0.000 2.607 124 I HA 0.460 4.630 4.170 0.000 0.000 0.305 124 I C 0.700 176.781 176.117 -0.060 0.000 0.995 124 I CA -1.040 60.179 61.300 -0.135 0.000 1.148 124 I CB 1.902 39.707 38.000 -0.325 0.000 1.323 124 I HN 0.395 nan 8.210 nan 0.000 0.461 125 I N 5.474 126.014 120.570 -0.049 0.000 2.241 125 I HA 0.192 4.362 4.170 0.000 0.000 0.294 125 I C 0.260 176.381 176.117 0.006 0.000 1.145 125 I CA -0.012 61.276 61.300 -0.019 0.000 1.261 125 I CB 0.192 38.178 38.000 -0.023 0.000 1.475 125 I HN 0.515 nan 8.210 nan 0.000 0.533 126 M N 7.072 126.694 119.600 0.037 0.000 2.219 126 M HA 0.256 4.736 4.480 0.000 0.000 0.353 126 M C -1.915 174.382 176.300 -0.005 0.000 1.304 126 M CA -1.087 54.247 55.300 0.058 0.000 1.115 126 M CB 0.666 33.306 32.600 0.066 0.000 1.664 126 M HN 0.222 nan 8.290 nan 0.000 0.459 127 P HA 0.105 nan 4.420 nan 0.000 0.278 127 P C -0.608 176.659 177.300 -0.055 0.000 1.270 127 P CA -0.281 62.803 63.100 -0.027 0.000 0.800 127 P CB 0.199 31.890 31.700 -0.016 0.000 1.142 128 G N 0.352 109.131 108.800 -0.035 0.000 2.248 128 G HA2 0.165 4.125 3.960 0.000 0.000 0.260 128 G HA3 0.165 4.125 3.960 0.000 0.000 0.260 128 G C -0.481 174.388 174.900 -0.051 0.000 1.214 128 G CA -0.133 44.948 45.100 -0.032 0.000 0.979 128 G HN 0.343 nan 8.290 nan 0.000 0.454 129 L N 3.653 124.825 121.223 -0.084 0.000 2.375 129 L HA 0.237 4.577 4.340 0.000 0.000 0.276 129 L C 1.369 178.280 176.870 0.069 0.000 1.162 129 L CA -0.515 54.244 54.840 -0.135 0.000 0.991 129 L CB 0.041 41.982 42.059 -0.197 0.000 1.315 129 L HN 0.616 nan 8.230 nan 0.000 0.431 130 R N 3.354 123.972 120.500 0.197 0.000 2.486 130 R HA -0.029 4.311 4.340 0.000 0.000 0.303 130 R C 0.238 176.632 176.300 0.158 0.000 0.958 130 R CA -0.008 56.190 56.100 0.164 0.000 1.077 130 R CB 0.223 30.615 30.300 0.153 0.000 0.921 130 R HN 0.531 nan 8.270 nan 0.000 0.406 131 R N 4.757 125.302 120.500 0.075 0.000 2.449 131 R HA 0.053 4.393 4.340 0.000 0.000 0.296 131 R C -0.460 175.845 176.300 0.009 0.000 1.047 131 R CA -0.166 55.961 56.100 0.045 0.000 1.018 131 R CB 0.365 30.675 30.300 0.017 0.000 0.962 131 R HN 0.535 nan 8.270 nan 0.000 0.428 132 L N 4.618 125.840 121.223 -0.001 0.000 2.349 132 L HA 0.228 4.568 4.340 0.000 0.000 0.275 132 L C 1.359 178.194 176.870 -0.058 0.000 1.115 132 L CA -0.100 54.711 54.840 -0.048 0.000 0.820 132 L CB 1.517 43.541 42.059 -0.058 0.000 1.135 132 L HN 0.912 nan 8.230 nan 0.000 0.445 133 T N -1.488 113.017 114.554 -0.081 0.000 3.400 133 T HA 0.169 4.519 4.350 0.000 0.000 0.228 133 T C 1.657 176.285 174.700 -0.120 0.000 0.992 133 T CA -0.211 61.829 62.100 -0.099 0.000 1.222 133 T CB -0.133 68.666 68.868 -0.115 0.000 1.236 133 T HN 0.204 nan 8.240 nan 0.000 0.357 134 I N 2.588 123.076 120.570 -0.136 0.000 2.322 134 I HA -0.372 3.798 4.170 0.000 0.000 0.235 134 I C 2.731 178.773 176.117 -0.125 0.000 0.967 134 I CA 2.483 63.695 61.300 -0.147 0.000 1.260 134 I CB -1.262 36.670 38.000 -0.114 0.000 0.968 134 I HN 0.437 nan 8.210 nan 0.000 0.398 135 R N 0.685 121.123 120.500 -0.104 0.000 2.133 135 R HA -0.210 4.130 4.340 0.000 0.000 0.247 135 R C 1.815 178.055 176.300 -0.099 0.000 1.151 135 R CA 2.088 58.130 56.100 -0.097 0.000 0.971 135 R CB -0.211 30.037 30.300 -0.087 0.000 0.866 135 R HN 0.493 nan 8.270 nan 0.000 0.447 136 D N 0.187 120.530 120.400 -0.095 0.000 2.312 136 D HA -0.105 4.535 4.640 0.000 0.000 0.211 136 D C 1.861 178.106 176.300 -0.091 0.000 0.964 136 D CA 0.756 54.704 54.000 -0.087 0.000 0.877 136 D CB 0.135 40.889 40.800 -0.076 0.000 0.924 136 D HN 0.357 nan 8.370 nan 0.000 0.515 137 L N 0.406 121.563 121.223 -0.111 0.000 2.072 137 L HA -0.006 4.334 4.340 0.000 0.000 0.205 137 L C 1.213 178.050 176.870 -0.054 0.000 1.079 137 L CA 0.585 55.362 54.840 -0.105 0.000 0.752 137 L CB -0.204 41.731 42.059 -0.206 0.000 0.906 137 L HN -0.079 nan 8.230 nan 0.000 0.436 138 L N -0.127 121.051 121.223 -0.074 0.000 2.418 138 L HA 0.366 4.706 4.340 0.000 0.000 0.265 138 L C 0.548 177.330 176.870 -0.147 0.000 1.143 138 L CA -0.674 54.108 54.840 -0.098 0.000 0.809 138 L CB 0.573 42.556 42.059 -0.127 0.000 1.124 138 L HN -0.018 nan 8.230 nan 0.000 0.456 139 A N 2.300 125.006 122.820 -0.191 0.000 2.445 139 A HA 0.401 4.721 4.320 0.000 0.000 0.242 139 A C -0.292 177.099 177.584 -0.322 0.000 1.075 139 A CA -0.092 51.810 52.037 -0.225 0.000 0.777 139 A CB 0.337 19.201 19.000 -0.225 0.000 1.013 139 A HN 0.788 nan 8.150 nan 0.000 0.493 140 Q N -0.545 119.069 119.800 -0.310 0.000 2.394 140 Q HA 0.676 5.016 4.340 0.000 0.000 0.273 140 Q C -0.287 175.461 176.000 -0.420 0.000 1.089 140 Q CA -0.482 55.105 55.803 -0.359 0.000 0.812 140 Q CB 2.703 31.312 28.738 -0.215 0.000 1.353 140 Q HN 1.113 nan 8.270 nan 0.000 0.438 141 G N 1.069 109.567 108.800 -0.503 0.000 2.691 141 G HA2 0.373 4.333 3.960 0.000 0.000 0.298 141 G HA3 0.373 4.333 3.960 0.000 0.000 0.298 141 G C -1.463 173.385 174.900 -0.087 0.000 1.471 141 G CA -0.974 43.892 45.100 -0.391 0.000 0.912 141 G HN 0.573 nan 8.290 nan 0.000 0.553 142 R N -0.098 120.472 120.500 0.117 0.000 2.543 142 R HA 0.835 5.175 4.340 0.000 0.000 0.268 142 R C -0.101 176.416 176.300 0.362 0.000 1.067 142 R CA -0.405 55.828 56.100 0.222 0.000 1.142 142 R CB 1.577 31.945 30.300 0.113 0.000 1.110 142 R HN 0.453 nan 8.270 nan 0.000 0.549 143 T N -1.668 113.040 114.554 0.257 0.000 2.619 143 T HA 0.359 4.709 4.350 0.000 0.000 0.244 143 T C 0.357 175.101 174.700 0.074 0.000 0.893 143 T CA 0.177 62.364 62.100 0.145 0.000 1.093 143 T CB 0.820 69.730 68.868 0.070 0.000 1.567 143 T HN 0.810 nan 8.240 nan 0.000 0.549 144 S N -1.190 114.527 115.700 0.029 0.000 2.290 144 S HA 0.248 4.718 4.470 0.000 0.000 0.266 144 S C 0.615 175.216 174.600 0.003 0.000 0.995 144 S CA 0.242 58.453 58.200 0.019 0.000 1.482 144 S CB -0.418 62.790 63.200 0.015 0.000 1.176 144 S HN 0.588 nan 8.310 nan 0.000 0.599 145 S N 2.276 117.967 115.700 -0.015 0.000 2.495 145 S HA 0.505 4.975 4.470 0.000 0.000 0.273 145 S C 0.554 175.146 174.600 -0.013 0.000 1.156 145 S CA 0.190 58.377 58.200 -0.022 0.000 1.032 145 S CB 0.736 63.909 63.200 -0.045 0.000 1.160 145 S HN 0.568 nan 8.310 nan 0.000 0.489 146 N N 0.375 119.065 118.700 -0.017 0.000 2.194 146 N HA 0.380 5.120 4.740 0.000 0.000 0.231 146 N C -0.617 174.887 175.510 -0.010 0.000 1.247 146 N CA 0.152 53.199 53.050 -0.006 0.000 0.884 146 N CB 0.746 39.233 38.487 -0.001 0.000 1.146 146 N HN 0.603 nan 8.380 nan 0.000 0.516 147 A N 0.182 122.984 122.820 -0.030 0.000 2.567 147 A HA 0.613 4.933 4.320 0.000 0.000 0.291 147 A C -2.030 175.511 177.584 -0.072 0.000 1.048 147 A CA -0.715 51.303 52.037 -0.033 0.000 0.661 147 A CB 0.659 19.647 19.000 -0.020 0.000 1.288 147 A HN 0.095 nan 8.150 nan 0.000 0.424 148 L N 0.557 121.743 121.223 -0.062 0.000 2.362 148 L HA 0.664 5.004 4.340 0.000 0.000 0.271 148 L C -0.387 176.479 176.870 -0.006 0.000 1.002 148 L CA -0.432 54.355 54.840 -0.089 0.000 0.818 148 L CB 2.237 44.196 42.059 -0.167 0.000 1.298 148 L HN 0.830 nan 8.230 nan 0.000 0.420 149 E N 2.363 122.553 120.200 -0.015 0.000 2.224 149 E HA 0.499 4.849 4.350 0.000 0.000 0.265 149 E C -1.862 174.770 176.600 0.053 0.000 0.878 149 E CA -0.577 55.810 56.400 -0.022 0.000 0.759 149 E CB 2.495 32.161 29.700 -0.057 0.000 1.164 149 E HN 0.449 nan 8.360 nan 0.000 0.414 150 Y N -0.359 119.903 120.300 -0.063 0.000 2.625 150 Y HA 0.697 5.247 4.550 0.000 0.000 0.338 150 Y C -1.250 174.627 175.900 -0.037 0.000 1.123 150 Y CA -1.285 56.769 58.100 -0.076 0.000 1.046 150 Y CB 0.756 39.143 38.460 -0.122 0.000 1.299 150 Y HN 0.175 nan 8.280 nan 0.000 0.464 151 V N 0.458 120.420 119.914 0.081 0.000 2.769 151 V HA 0.887 5.007 4.120 0.000 0.000 0.312 151 V C -0.837 175.368 176.094 0.184 0.000 1.061 151 V CA -1.170 61.159 62.300 0.048 0.000 0.931 151 V CB 1.702 33.553 31.823 0.045 0.000 1.010 151 V HN 1.139 nan 8.190 nan 0.000 0.433 152 R N 1.378 121.983 120.500 0.174 0.000 2.621 152 R HA 0.570 4.910 4.340 0.000 0.000 0.284 152 R C -0.584 175.791 176.300 0.124 0.000 0.998 152 R CA -0.599 55.612 56.100 0.185 0.000 0.895 152 R CB 2.322 32.734 30.300 0.187 0.000 1.195 152 R HN 0.902 nan 8.270 nan 0.000 0.450 153 E N 2.378 122.611 120.200 0.056 0.000 2.415 153 E HA -0.105 4.245 4.350 0.000 0.000 0.260 153 E C -0.328 176.172 176.600 -0.166 0.000 1.016 153 E CA 0.332 56.565 56.400 -0.279 0.000 0.924 153 E CB 0.869 30.420 29.700 -0.248 0.000 0.961 153 E HN 0.764 nan 8.360 nan 0.000 0.459 154 E N 2.956 123.025 120.200 -0.219 0.000 2.134 154 E HA 0.060 4.410 4.350 0.000 0.000 0.194 154 E C -0.431 176.125 176.600 -0.074 0.000 0.937 154 E CA 0.232 56.574 56.400 -0.097 0.000 0.874 154 E CB 0.712 30.372 29.700 -0.067 0.000 0.853 154 E HN 0.372 nan 8.360 nan 0.000 0.471 155 V N 2.298 122.151 119.914 -0.102 0.000 2.326 155 V HA 0.253 4.373 4.120 0.000 0.000 0.281 155 V C -0.872 175.239 176.094 0.028 0.000 1.015 155 V CA -0.475 61.808 62.300 -0.028 0.000 0.823 155 V CB 1.088 32.898 31.823 -0.022 0.000 1.009 155 V HN 0.195 nan 8.190 nan 0.000 0.436 156 F N 4.138 124.019 119.950 -0.115 0.000 2.308 156 F HA 0.357 4.884 4.527 0.000 0.000 0.370 156 F C 0.505 176.269 175.800 -0.059 0.000 1.100 156 F CA -0.675 57.266 58.000 -0.098 0.000 1.108 156 F CB 0.930 39.879 39.000 -0.085 0.000 1.293 156 F HN 0.458 nan 8.300 nan 0.000 0.478 157 T N 4.094 118.831 114.554 0.306 0.000 3.176 157 T HA 0.008 4.358 4.350 0.000 0.000 0.301 157 T C -0.039 174.662 174.700 0.002 0.000 1.115 157 T CA -0.324 61.818 62.100 0.070 0.000 1.027 157 T CB -0.524 68.387 68.868 0.071 0.000 1.063 157 T HN 0.444 nan 8.240 nan 0.000 0.669 158 N N 2.957 121.446 118.700 -0.351 0.000 2.406 158 N HA 0.117 4.857 4.740 0.000 0.000 0.251 158 N C 0.445 175.852 175.510 -0.171 0.000 1.069 158 N CA -0.314 52.496 53.050 -0.399 0.000 0.947 158 N CB 0.358 38.359 38.487 -0.810 0.000 1.111 158 N HN 0.245 nan 8.380 nan 0.000 0.497 159 N N 1.856 120.519 118.700 -0.062 0.000 2.204 159 N HA 0.117 4.857 4.740 0.000 0.000 0.219 159 N C -0.563 174.932 175.510 -0.024 0.000 1.151 159 N CA -0.190 52.837 53.050 -0.038 0.000 0.867 159 N CB 0.590 39.071 38.487 -0.010 0.000 1.043 159 N HN 0.588 nan 8.380 nan 0.000 0.516 160 A N 0.997 123.803 122.820 -0.025 0.000 2.566 160 A HA 0.125 4.445 4.320 0.000 0.000 0.245 160 A C 0.093 177.667 177.584 -0.018 0.000 1.056 160 A CA 0.697 52.729 52.037 -0.008 0.000 0.757 160 A CB 0.053 19.052 19.000 -0.002 0.000 0.979 160 A HN 0.339 nan 8.150 nan 0.000 0.508 161 D N 0.494 120.889 120.400 -0.009 0.000 2.812 161 D HA 0.497 5.137 4.640 0.000 0.000 0.318 161 D C -0.973 175.324 176.300 -0.005 0.000 1.234 161 D CA -0.450 53.543 54.000 -0.011 0.000 0.989 161 D CB 1.437 42.229 40.800 -0.012 0.000 1.442 161 D HN 0.378 nan 8.370 nan 0.000 0.537 162 V N 1.072 120.982 119.914 -0.006 0.000 2.583 162 V HA 0.403 4.523 4.120 0.000 0.000 0.287 162 V C -0.214 175.879 176.094 -0.001 0.000 1.051 162 V CA -0.384 61.914 62.300 -0.003 0.000 1.010 162 V CB 1.252 33.073 31.823 -0.004 0.000 0.988 162 V HN 0.334 nan 8.190 nan 0.000 0.478 163 V N 4.192 124.107 119.914 0.001 0.000 2.409 163 V HA 0.658 4.779 4.120 0.000 0.000 0.291 163 V C 0.544 176.639 176.094 0.001 0.000 1.020 163 V CA -0.638 61.663 62.300 0.001 0.000 0.848 163 V CB 1.434 33.259 31.823 0.004 0.000 0.990 163 V HN 1.044 nan 8.190 nan 0.000 0.430 164 A N 3.440 126.260 122.820 0.001 0.000 2.406 164 A HA 0.388 4.708 4.320 0.000 0.000 0.243 164 A C 0.384 177.969 177.584 0.001 0.000 1.082 164 A CA -0.140 51.897 52.037 0.000 0.000 0.786 164 A CB 0.122 19.122 19.000 -0.000 0.000 1.029 164 A HN 0.953 nan 8.150 nan 0.000 0.495 165 E N 0.756 120.956 120.200 0.001 0.000 2.442 165 E HA 0.130 4.480 4.350 0.000 0.000 0.262 165 E C 0.363 176.964 176.600 0.002 0.000 1.004 165 E CA 0.599 57.000 56.400 0.001 0.000 0.928 165 E CB 0.080 29.781 29.700 0.001 0.000 0.937 165 E HN 0.622 nan 8.360 nan 0.000 0.446 166 K N 0.507 120.908 120.400 0.002 0.000 3.177 166 K HA -0.263 4.057 4.320 0.000 0.000 0.266 166 K C -0.938 175.664 176.600 0.002 0.000 0.937 166 K CA 0.877 57.166 56.287 0.002 0.000 0.702 166 K CB -2.256 30.245 32.500 0.002 0.000 1.365 166 K HN 0.353 nan 8.250 nan 0.000 0.466 167 A N 0.325 123.146 122.820 0.003 0.000 2.387 167 A HA 0.734 5.054 4.320 0.000 0.000 0.303 167 A C -0.626 176.960 177.584 0.004 0.000 1.145 167 A CA -1.018 51.020 52.037 0.003 0.000 0.801 167 A CB 1.134 20.135 19.000 0.002 0.000 1.342 167 A HN 0.388 nan 8.150 nan 0.000 0.440 168 L N 0.487 121.713 121.223 0.004 0.000 2.426 168 L HA 0.365 4.705 4.340 0.000 0.000 0.271 168 L C 0.218 177.092 176.870 0.006 0.000 1.169 168 L CA 0.501 55.344 54.840 0.005 0.000 0.836 168 L CB 0.270 42.332 42.059 0.005 0.000 1.112 168 L HN 0.672 nan 8.230 nan 0.000 0.465 169 K N 4.392 124.797 120.400 0.008 0.000 2.087 169 K HA 0.488 4.808 4.320 0.000 0.000 0.255 169 K C -2.233 174.373 176.600 0.011 0.000 0.988 169 K CA -1.582 54.711 56.287 0.010 0.000 0.915 169 K CB 0.334 32.842 32.500 0.012 0.000 1.043 169 K HN 0.502 nan 8.250 nan 0.000 0.457 170 P HA 0.054 nan 4.420 nan 0.000 0.275 170 P C -1.209 176.104 177.300 0.023 0.000 1.227 170 P CA -0.311 62.797 63.100 0.014 0.000 0.781 170 P CB 0.621 32.327 31.700 0.010 0.000 0.906 171 E N 1.788 122.002 120.200 0.024 0.000 2.146 171 E HA 0.341 4.691 4.350 0.000 0.000 0.282 171 E C -0.764 175.865 176.600 0.047 0.000 0.989 171 E CA -0.387 56.033 56.400 0.034 0.000 0.799 171 E CB 0.615 30.332 29.700 0.027 0.000 1.088 171 E HN 0.331 nan 8.360 nan 0.000 0.397 172 S N 3.156 118.900 115.700 0.072 0.000 2.722 172 S HA 0.469 4.939 4.470 0.000 0.000 0.292 172 S C -0.923 173.749 174.600 0.119 0.000 1.135 172 S CA -0.716 57.555 58.200 0.119 0.000 1.003 172 S CB 1.469 64.786 63.200 0.195 0.000 1.067 172 S HN 0.682 nan 8.310 nan 0.000 0.546 173 D N -0.476 120.022 120.400 0.163 0.000 2.654 173 D HA 0.560 5.200 4.640 0.000 0.000 0.231 173 D C -1.452 174.913 176.300 0.107 0.000 1.239 173 D CA -0.416 53.648 54.000 0.106 0.000 0.790 173 D CB 0.995 41.838 40.800 0.071 0.000 1.480 173 D HN 0.403 nan 8.370 nan 0.000 0.442 174 I N 0.674 121.244 120.570 0.001 0.000 2.892 174 I HA 0.578 4.748 4.170 0.000 0.000 0.306 174 I C -0.402 175.628 176.117 -0.144 0.000 1.078 174 I CA -0.717 60.498 61.300 -0.142 0.000 1.032 174 I CB 2.555 40.386 38.000 -0.282 0.000 1.229 174 I HN 0.238 nan 8.210 nan 0.000 0.435 175 T N 2.763 117.102 114.554 -0.360 0.000 2.909 175 T HA 0.693 5.043 4.350 0.000 0.000 0.299 175 T C -1.107 173.243 174.700 -0.584 0.000 1.073 175 T CA -0.536 61.412 62.100 -0.254 0.000 0.999 175 T CB 1.632 70.429 68.868 -0.118 0.000 1.098 175 T HN 0.209 nan 8.240 nan 0.000 0.477 176 F N 1.163 121.099 119.950 -0.022 0.000 2.588 176 F HA 0.681 5.208 4.527 0.000 0.000 0.310 176 F C 0.194 175.974 175.800 -0.034 0.000 1.082 176 F CA -0.804 57.179 58.000 -0.028 0.000 0.929 176 F CB 2.358 41.337 39.000 -0.036 0.000 1.254 176 F HN 0.605 nan 8.300 nan 0.000 0.455 177 S N 1.012 116.791 115.700 0.131 0.000 2.547 177 S HA 0.501 4.971 4.470 0.000 0.000 0.281 177 S C -1.242 173.344 174.600 -0.025 0.000 1.118 177 S CA -1.123 57.098 58.200 0.035 0.000 0.947 177 S CB 1.981 65.180 63.200 -0.003 0.000 1.053 177 S HN 0.689 nan 8.310 nan 0.000 0.482 178 K N 1.811 122.173 120.400 -0.062 0.000 2.297 178 K HA 0.213 4.533 4.320 0.000 0.000 0.286 178 K C -0.735 175.732 176.600 -0.220 0.000 1.053 178 K CA -0.251 55.954 56.287 -0.136 0.000 0.940 178 K CB 0.408 32.850 32.500 -0.097 0.000 1.019 178 K HN 0.559 nan 8.250 nan 0.000 0.475 179 Q N 2.467 122.000 119.800 -0.446 0.000 2.293 179 Q HA 0.264 4.604 4.340 0.000 0.000 0.261 179 Q C -0.775 174.972 176.000 -0.421 0.000 0.960 179 Q CA -0.409 55.070 55.803 -0.539 0.000 0.882 179 Q CB 2.131 30.281 28.738 -0.981 0.000 1.275 179 Q HN 0.618 nan 8.270 nan 0.000 0.445 180 T N 1.055 115.508 114.554 -0.168 0.000 2.867 180 T HA 0.730 5.080 4.350 0.000 0.000 0.282 180 T C -0.538 174.193 174.700 0.052 0.000 1.000 180 T CA -0.629 61.440 62.100 -0.052 0.000 1.042 180 T CB 1.271 70.118 68.868 -0.034 0.000 0.973 180 T HN 0.535 nan 8.240 nan 0.000 0.465 181 A N 3.532 126.403 122.820 0.084 0.000 2.702 181 A HA 0.489 4.809 4.320 0.000 0.000 0.305 181 A C -0.130 177.493 177.584 0.065 0.000 1.213 181 A CA -0.906 51.205 52.037 0.124 0.000 0.745 181 A CB 0.282 19.404 19.000 0.204 0.000 1.161 181 A HN 0.708 nan 8.150 nan 0.000 0.445 182 N N 0.758 119.491 118.700 0.056 0.000 2.518 182 N HA 0.192 4.932 4.740 0.000 0.000 0.266 182 N C -0.126 175.411 175.510 0.045 0.000 1.196 182 N CA 0.006 53.078 53.050 0.037 0.000 0.947 182 N CB 2.124 40.630 38.487 0.031 0.000 1.098 182 N HN 0.413 nan 8.380 nan 0.000 0.450 183 V N 2.427 122.362 119.914 0.034 0.000 2.649 183 V HA 0.220 4.340 4.120 0.000 0.000 0.292 183 V C -0.138 175.978 176.094 0.037 0.000 1.055 183 V CA 0.010 62.336 62.300 0.042 0.000 1.023 183 V CB 0.667 32.513 31.823 0.037 0.000 0.992 183 V HN 0.510 nan 8.190 nan 0.000 0.480 184 K N 3.181 123.604 120.400 0.039 0.000 2.400 184 K HA 0.594 4.914 4.320 0.000 0.000 0.246 184 K C -0.525 176.092 176.600 0.028 0.000 0.995 184 K CA -0.474 55.831 56.287 0.031 0.000 0.840 184 K CB 2.145 34.663 32.500 0.030 0.000 1.293 184 K HN 0.833 nan 8.250 nan 0.000 0.445 185 T N -1.706 112.863 114.554 0.025 0.000 2.856 185 T HA 0.777 5.127 4.350 0.000 0.000 0.283 185 T C 0.129 174.840 174.700 0.019 0.000 1.008 185 T CA -0.768 61.347 62.100 0.026 0.000 0.997 185 T CB 0.739 69.626 68.868 0.031 0.000 0.992 185 T HN 0.395 nan 8.240 nan 0.000 0.454 186 I N 1.634 122.213 120.570 0.015 0.000 2.533 186 I HA 0.769 4.939 4.170 0.000 0.000 0.290 186 I C -0.116 176.010 176.117 0.015 0.000 1.056 186 I CA -0.966 60.331 61.300 -0.005 0.000 1.057 186 I CB 1.862 39.840 38.000 -0.037 0.000 1.240 186 I HN 1.120 nan 8.210 nan 0.000 0.423 187 A N 4.481 127.316 122.820 0.024 0.000 2.540 187 A HA 0.869 5.189 4.320 0.000 0.000 0.291 187 A C -1.654 176.050 177.584 0.201 0.000 1.083 187 A CA -0.559 51.552 52.037 0.123 0.000 0.650 187 A CB 1.758 20.851 19.000 0.155 0.000 1.292 187 A HN 0.992 nan 8.150 nan 0.000 0.435 188 H N -1.673 117.455 119.070 0.096 0.000 3.081 188 H HA 0.617 5.173 4.556 0.000 0.000 0.322 188 H C -1.443 173.964 175.328 0.132 0.000 1.266 188 H CA -1.024 55.062 56.048 0.063 0.000 1.279 188 H CB 0.720 30.450 29.762 -0.053 0.000 1.954 188 H HN 1.281 nan 8.280 nan 0.000 0.530 189 W N 1.328 122.635 121.300 0.012 0.000 2.820 189 W HA 0.733 5.393 4.660 0.000 0.000 0.350 189 W C -1.942 174.531 176.519 -0.076 0.000 1.116 189 W CA -1.438 55.871 57.345 -0.059 0.000 1.146 189 W CB 1.050 30.506 29.460 -0.007 0.000 1.433 189 W HN 0.441 nan 8.180 nan 0.000 0.561 190 V N 1.950 121.941 119.914 0.128 0.000 2.567 190 V HA 0.155 4.275 4.120 0.000 0.000 0.298 190 V C -0.206 176.003 176.094 0.192 0.000 1.047 190 V CA -0.721 61.582 62.300 0.004 0.000 0.880 190 V CB 1.318 33.098 31.823 -0.072 0.000 1.009 190 V HN 0.593 nan 8.190 nan 0.000 0.429 191 Q N 2.460 122.414 119.800 0.258 0.000 2.288 191 Q HA 0.735 5.075 4.340 0.000 0.000 0.254 191 Q C -0.077 175.997 176.000 0.123 0.000 0.932 191 Q CA -0.065 55.886 55.803 0.247 0.000 0.902 191 Q CB 1.910 30.839 28.738 0.318 0.000 1.203 191 Q HN 0.956 nan 8.270 nan 0.000 0.415 192 A N 1.759 124.639 122.820 0.100 0.000 2.515 192 A HA 0.517 4.837 4.320 0.000 0.000 0.296 192 A C -0.822 176.796 177.584 0.057 0.000 1.094 192 A CA -0.655 51.421 52.037 0.066 0.000 0.718 192 A CB 1.954 20.988 19.000 0.057 0.000 1.307 192 A HN 0.587 nan 8.150 nan 0.000 0.408 193 S N 0.283 116.007 115.700 0.041 0.000 2.549 193 S HA 0.158 4.628 4.470 0.000 0.000 0.279 193 S C 1.354 175.972 174.600 0.031 0.000 1.321 193 S CA -0.434 57.786 58.200 0.032 0.000 1.054 193 S CB 0.469 63.682 63.200 0.021 0.000 0.899 193 S HN 0.677 nan 8.310 nan 0.000 0.497 194 R N 2.730 123.247 120.500 0.029 0.000 2.105 194 R HA -0.107 4.233 4.340 0.000 0.000 0.239 194 R C 1.883 178.196 176.300 0.021 0.000 1.135 194 R CA 1.968 58.085 56.100 0.029 0.000 0.967 194 R CB -0.847 29.469 30.300 0.026 0.000 0.861 194 R HN 0.782 nan 8.270 nan 0.000 0.442 195 Q N -0.446 119.362 119.800 0.014 0.000 1.975 195 Q HA -0.114 4.226 4.340 0.000 0.000 0.205 195 Q C 2.218 178.225 176.000 0.010 0.000 0.990 195 Q CA 1.964 57.772 55.803 0.009 0.000 0.845 195 Q CB -0.560 28.181 28.738 0.004 0.000 0.913 195 Q HN 0.090 nan 8.270 nan 0.000 0.420 196 V N 0.491 120.412 119.914 0.011 0.000 2.250 196 V HA -0.363 3.757 4.120 0.000 0.000 0.250 196 V C 2.186 178.288 176.094 0.013 0.000 1.060 196 V CA 1.981 64.287 62.300 0.010 0.000 1.030 196 V CB -0.741 31.090 31.823 0.013 0.000 0.643 196 V HN 0.435 nan 8.190 nan 0.000 0.445 197 M N -0.202 119.411 119.600 0.021 0.000 2.144 197 M HA -0.182 4.298 4.480 0.000 0.000 0.260 197 M C 1.874 178.187 176.300 0.021 0.000 1.067 197 M CA 1.695 57.010 55.300 0.026 0.000 1.095 197 M CB -1.319 31.301 32.600 0.033 0.000 1.365 197 M HN 0.440 nan 8.290 nan 0.000 0.406 198 D N -0.079 120.331 120.400 0.018 0.000 2.271 198 D HA -0.056 4.584 4.640 0.000 0.000 0.206 198 D C 1.166 177.472 176.300 0.009 0.000 0.967 198 D CA 0.727 54.736 54.000 0.015 0.000 0.867 198 D CB -0.011 40.798 40.800 0.015 0.000 0.960 198 D HN 0.355 nan 8.370 nan 0.000 0.509 199 D N 0.296 120.699 120.400 0.006 0.000 2.348 199 D HA 0.091 4.731 4.640 0.000 0.000 0.211 199 D C 0.440 176.738 176.300 -0.003 0.000 0.998 199 D CA 0.281 54.281 54.000 0.001 0.000 0.873 199 D CB 0.647 41.446 40.800 -0.002 0.000 0.925 199 D HN 0.005 nan 8.370 nan 0.000 0.524 200 A N 1.272 124.092 122.820 -0.001 0.000 2.763 200 A HA 0.464 4.784 4.320 0.000 0.000 0.325 200 A C -1.899 175.687 177.584 0.003 0.000 1.209 200 A CA -1.173 50.860 52.037 -0.007 0.000 0.764 200 A CB 1.226 20.217 19.000 -0.015 0.000 1.120 200 A HN -0.188 nan 8.150 nan 0.000 0.463 201 P HA -0.258 nan 4.420 nan 0.000 0.206 201 P C 2.034 179.347 177.300 0.020 0.000 1.142 201 P CA 2.086 65.193 63.100 0.011 0.000 0.946 201 P CB -0.134 31.570 31.700 0.007 0.000 0.777 202 M N -0.806 118.805 119.600 0.017 0.000 2.435 202 M HA -0.089 4.391 4.480 0.000 0.000 0.262 202 M C 1.880 178.219 176.300 0.066 0.000 1.065 202 M CA 1.697 57.019 55.300 0.035 0.000 1.076 202 M CB -2.291 30.323 32.600 0.024 0.000 1.403 202 M HN -0.007 nan 8.290 nan 0.000 0.454 203 L N 0.819 122.069 121.223 0.044 0.000 2.013 203 L HA -0.276 4.064 4.340 0.000 0.000 0.212 203 L C 2.809 179.762 176.870 0.138 0.000 1.073 203 L CA 2.192 57.078 54.840 0.076 0.000 0.753 203 L CB -0.481 41.596 42.059 0.030 0.000 0.890 203 L HN 0.531 nan 8.230 nan 0.000 0.432 204 Q N -0.642 119.210 119.800 0.087 0.000 2.030 204 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 204 Q C 2.175 178.221 176.000 0.077 0.000 0.986 204 Q CA 2.491 58.339 55.803 0.074 0.000 0.843 204 Q CB -0.089 28.679 28.738 0.050 0.000 0.904 204 Q HN 0.619 nan 8.270 nan 0.000 0.420 205 S N -0.059 115.687 115.700 0.076 0.000 2.383 205 S HA -0.210 4.260 4.470 0.000 0.000 0.229 205 S C 1.504 176.152 174.600 0.079 0.000 1.030 205 S CA 1.426 59.664 58.200 0.064 0.000 1.002 205 S CB -0.603 62.633 63.200 0.060 0.000 0.829 205 S HN 0.528 nan 8.310 nan 0.000 0.467 206 Y N 2.071 122.369 120.300 -0.002 0.000 2.097 206 Y HA -0.144 4.406 4.550 0.000 0.000 0.282 206 Y C 2.006 177.903 175.900 -0.005 0.000 1.152 206 Y CA 1.252 59.347 58.100 -0.008 0.000 1.136 206 Y CB -0.590 37.863 38.460 -0.012 0.000 0.975 206 Y HN 0.143 nan 8.280 nan 0.000 0.498 207 I N 0.588 121.164 120.570 0.011 0.000 2.145 207 I HA -0.456 3.714 4.170 0.000 0.000 0.244 207 I C 1.964 178.009 176.117 -0.122 0.000 1.075 207 I CA 1.668 62.921 61.300 -0.079 0.000 1.332 207 I CB -0.531 37.493 38.000 0.040 0.000 1.033 207 I HN 0.418 nan 8.210 nan 0.000 0.410 208 N N 1.212 119.875 118.700 -0.062 0.000 2.018 208 N HA -0.206 4.534 4.740 0.000 0.000 0.196 208 N C 1.434 176.905 175.510 -0.066 0.000 1.043 208 N CA 1.534 54.559 53.050 -0.041 0.000 0.856 208 N CB -0.926 37.554 38.487 -0.012 0.000 1.042 208 N HN 0.391 nan 8.380 nan 0.000 0.423 209 N N 0.589 119.225 118.700 -0.107 0.000 2.443 209 N HA -0.113 4.627 4.740 0.000 0.000 0.184 209 N C 1.435 176.842 175.510 -0.171 0.000 1.037 209 N CA 0.517 53.498 53.050 -0.115 0.000 0.896 209 N CB 0.001 38.414 38.487 -0.124 0.000 0.959 209 N HN 0.180 nan 8.380 nan 0.000 0.442 210 R N -0.020 120.314 120.500 -0.277 0.000 2.308 210 R HA 0.244 4.584 4.340 0.000 0.000 0.202 210 R C 1.527 177.796 176.300 -0.051 0.000 0.898 210 R CA 0.080 56.018 56.100 -0.270 0.000 1.046 210 R CB 0.020 29.984 30.300 -0.560 0.000 1.026 210 R HN 0.038 nan 8.270 nan 0.000 0.512 211 L N -0.525 120.679 121.223 -0.031 0.000 2.262 211 L HA 0.120 4.460 4.340 0.000 0.000 0.197 211 L C 1.632 178.579 176.870 0.128 0.000 1.073 211 L CA 1.122 55.981 54.840 0.031 0.000 0.800 211 L CB -0.631 41.401 42.059 -0.045 0.000 0.987 211 L HN 0.185 nan 8.230 nan 0.000 0.470 212 M N -1.137 118.513 119.600 0.082 0.000 2.143 212 M HA -0.294 4.186 4.480 0.000 0.000 0.258 212 M C 2.267 178.623 176.300 0.094 0.000 1.071 212 M CA 1.774 57.123 55.300 0.081 0.000 1.088 212 M CB -1.308 31.324 32.600 0.052 0.000 1.360 212 M HN 0.232 nan 8.290 nan 0.000 0.404 213 Y N 0.749 121.042 120.300 -0.011 0.000 2.130 213 Y HA -0.022 4.528 4.550 0.000 0.000 0.287 213 Y C 2.421 178.321 175.900 -0.000 0.000 1.124 213 Y CA 1.921 60.010 58.100 -0.018 0.000 1.118 213 Y CB -0.900 37.536 38.460 -0.041 0.000 0.994 213 Y HN 0.226 nan 8.280 nan 0.000 0.497 214 G N 0.920 109.845 108.800 0.209 0.000 2.517 214 G HA2 -0.325 3.635 3.960 0.000 0.000 0.222 214 G HA3 -0.325 3.635 3.960 0.000 0.000 0.222 214 G C 1.648 176.522 174.900 -0.043 0.000 1.109 214 G CA 1.310 46.482 45.100 0.121 0.000 0.746 214 G HN 0.542 nan 8.290 nan 0.000 0.576 215 L N 0.138 121.351 121.223 -0.017 0.000 2.084 215 L HA 0.335 4.675 4.340 0.000 0.000 0.202 215 L C 3.047 179.825 176.870 -0.154 0.000 1.074 215 L CA 1.454 56.216 54.840 -0.130 0.000 0.757 215 L CB -0.326 41.736 42.059 0.005 0.000 0.918 215 L HN 0.179 nan 8.230 nan 0.000 0.444 216 A N -0.196 122.538 122.820 -0.143 0.000 2.186 216 A HA -0.195 4.125 4.320 0.000 0.000 0.219 216 A C 2.212 179.652 177.584 -0.240 0.000 1.159 216 A CA 1.756 53.693 52.037 -0.166 0.000 0.680 216 A CB -0.848 18.067 19.000 -0.143 0.000 0.787 216 A HN 0.602 nan 8.150 nan 0.000 0.467 217 L N -1.308 119.718 121.223 -0.330 0.000 2.095 217 L HA -0.035 4.305 4.340 0.000 0.000 0.204 217 L C 2.155 178.907 176.870 -0.197 0.000 1.080 217 L CA 1.097 55.737 54.840 -0.333 0.000 0.759 217 L CB -0.145 41.657 42.059 -0.428 0.000 0.914 217 L HN 0.146 nan 8.230 nan 0.000 0.439 218 K N -0.033 120.262 120.400 -0.177 0.000 2.365 218 K HA -0.180 4.140 4.320 0.000 0.000 0.199 218 K C 1.713 178.246 176.600 -0.111 0.000 1.045 218 K CA 0.820 57.026 56.287 -0.135 0.000 0.962 218 K CB 0.051 32.458 32.500 -0.155 0.000 0.759 218 K HN 0.494 nan 8.250 nan 0.000 0.469 219 E N 1.588 121.717 120.200 -0.118 0.000 2.028 219 E HA -0.223 4.127 4.350 0.000 0.000 0.191 219 E C 1.880 178.433 176.600 -0.079 0.000 0.988 219 E CA 1.180 57.527 56.400 -0.089 0.000 0.799 219 E CB 0.070 29.716 29.700 -0.090 0.000 0.755 219 E HN 0.309 nan 8.360 nan 0.000 0.447 220 E N -0.414 119.728 120.200 -0.097 0.000 2.058 220 E HA -0.165 4.185 4.350 0.000 0.000 0.194 220 E C 2.044 178.604 176.600 -0.066 0.000 0.997 220 E CA 1.245 57.593 56.400 -0.086 0.000 0.801 220 E CB -0.414 29.223 29.700 -0.106 0.000 0.746 220 E HN 0.407 nan 8.360 nan 0.000 0.450 221 G N 0.492 109.250 108.800 -0.071 0.000 2.475 221 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 221 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 221 G C 1.545 176.425 174.900 -0.033 0.000 1.125 221 G CA 0.642 45.711 45.100 -0.051 0.000 0.755 221 G HN 0.192 nan 8.290 nan 0.000 0.565 222 Q N 0.045 119.824 119.800 -0.034 0.000 1.994 222 Q HA 0.094 4.434 4.340 0.000 0.000 0.198 222 Q C 2.912 178.915 176.000 0.005 0.000 0.976 222 Q CA 0.624 56.418 55.803 -0.014 0.000 0.828 222 Q CB -0.698 28.030 28.738 -0.016 0.000 0.894 222 Q HN 0.498 nan 8.270 nan 0.000 0.432 223 L N 0.467 121.689 121.223 -0.002 0.000 2.103 223 L HA -0.265 4.075 4.340 0.000 0.000 0.215 223 L C 2.444 179.340 176.870 0.043 0.000 1.080 223 L CA 1.117 55.967 54.840 0.017 0.000 0.764 223 L CB -0.608 41.443 42.059 -0.015 0.000 0.890 223 L HN 0.188 nan 8.230 nan 0.000 0.435 224 L N -0.400 120.833 121.223 0.018 0.000 2.062 224 L HA 0.002 4.342 4.340 0.000 0.000 0.202 224 L C 1.563 178.449 176.870 0.027 0.000 1.079 224 L CA 1.583 56.438 54.840 0.026 0.000 0.755 224 L CB -0.255 41.804 42.059 0.001 0.000 0.913 224 L HN 0.202 nan 8.230 nan 0.000 0.445 225 N N 0.759 119.466 118.700 0.012 0.000 2.378 225 N HA 0.154 4.894 4.740 0.000 0.000 0.243 225 N C 0.153 175.669 175.510 0.010 0.000 1.137 225 N CA 0.478 53.533 53.050 0.009 0.000 0.862 225 N CB -0.113 38.376 38.487 0.003 0.000 1.116 225 N HN 0.363 nan 8.380 nan 0.000 0.499 226 G N 0.668 109.481 108.800 0.021 0.000 2.255 226 G HA2 -0.126 3.834 3.960 0.000 0.000 0.267 226 G HA3 -0.126 3.834 3.960 0.000 0.000 0.267 226 G C 0.959 175.869 174.900 0.017 0.000 1.177 226 G CA -0.191 44.924 45.100 0.025 0.000 1.027 226 G HN 0.117 nan 8.290 nan 0.000 0.437 227 D N 2.783 123.191 120.400 0.012 0.000 2.133 227 D HA -0.136 4.504 4.640 0.000 0.000 0.195 227 D C 2.352 178.658 176.300 0.010 0.000 0.997 227 D CA 2.047 56.052 54.000 0.009 0.000 0.840 227 D CB -0.209 40.596 40.800 0.008 0.000 0.947 227 D HN 0.806 nan 8.370 nan 0.000 0.452 228 G N -0.570 108.241 108.800 0.018 0.000 2.284 228 G HA2 -0.406 3.554 3.960 0.000 0.000 0.261 228 G HA3 -0.406 3.554 3.960 0.000 0.000 0.261 228 G C 1.114 176.025 174.900 0.018 0.000 0.997 228 G CA 1.687 46.800 45.100 0.022 0.000 0.621 228 G HN 0.553 nan 8.290 nan 0.000 0.534 229 T N -0.151 114.411 114.554 0.013 0.000 2.443 229 T HA 0.179 4.529 4.350 0.000 0.000 0.248 229 T C 2.264 176.972 174.700 0.013 0.000 1.247 229 T CA 3.199 65.305 62.100 0.011 0.000 1.261 229 T CB -0.890 67.983 68.868 0.009 0.000 0.867 229 T HN 1.197 nan 8.240 nan 0.000 0.394 230 G N 0.097 108.905 108.800 0.013 0.000 2.568 230 G HA2 0.090 4.050 3.960 0.000 0.000 0.212 230 G HA3 0.090 4.050 3.960 0.000 0.000 0.212 230 G C 1.123 176.033 174.900 0.017 0.000 1.821 230 G CA 0.728 45.836 45.100 0.014 0.000 0.904 230 G HN 0.618 nan 8.290 nan 0.000 0.566 231 D N 0.952 121.362 120.400 0.017 0.000 2.271 231 D HA -0.003 4.637 4.640 0.000 0.000 0.206 231 D C 0.261 176.573 176.300 0.020 0.000 0.967 231 D CA 0.017 54.029 54.000 0.019 0.000 0.867 231 D CB -0.030 40.781 40.800 0.018 0.000 0.960 231 D HN 0.140 nan 8.370 nan 0.000 0.509 232 N N 1.906 120.616 118.700 0.017 0.000 2.412 232 N HA 0.021 4.761 4.740 0.000 0.000 0.258 232 N C 0.519 176.046 175.510 0.027 0.000 1.236 232 N CA 0.225 53.285 53.050 0.017 0.000 0.882 232 N CB 1.462 39.956 38.487 0.012 0.000 1.066 232 N HN 0.131 nan 8.380 nan 0.000 0.465 233 L N 1.062 122.305 121.223 0.033 0.000 2.473 233 L HA 0.011 4.351 4.340 0.000 0.000 0.268 233 L C 1.315 178.224 176.870 0.065 0.000 1.215 233 L CA 0.113 54.986 54.840 0.054 0.000 0.823 233 L CB 0.290 42.383 42.059 0.057 0.000 1.099 233 L HN 0.511 nan 8.230 nan 0.000 0.483 234 E N 1.141 121.399 120.200 0.098 0.000 1.856 234 E HA 0.171 4.521 4.350 0.000 0.000 0.263 234 E C 0.211 176.894 176.600 0.138 0.000 1.137 234 E CA -0.448 56.001 56.400 0.082 0.000 1.007 234 E CB 0.316 30.060 29.700 0.073 0.000 1.117 234 E HN 0.661 nan 8.360 nan 0.000 0.438 235 G N 2.660 111.516 108.800 0.095 0.000 2.690 235 G HA2 -0.063 3.897 3.960 0.000 0.000 0.239 235 G HA3 -0.063 3.897 3.960 0.000 0.000 0.239 235 G C 1.056 175.999 174.900 0.071 0.000 1.233 235 G CA -0.500 44.672 45.100 0.120 0.000 0.847 235 G HN 0.613 nan 8.290 nan 0.000 0.588 236 L N 0.632 121.944 121.223 0.149 0.000 1.991 236 L HA -0.261 4.080 4.340 0.000 0.000 0.221 236 L C 2.765 179.624 176.870 -0.018 0.000 1.079 236 L CA 1.725 56.633 54.840 0.113 0.000 0.778 236 L CB -0.436 41.740 42.059 0.195 0.000 0.893 236 L HN 0.492 nan 8.230 nan 0.000 0.437 237 N N -0.054 118.649 118.700 0.005 0.000 2.192 237 N HA -0.219 4.521 4.740 0.000 0.000 0.188 237 N C 1.788 177.271 175.510 -0.047 0.000 1.013 237 N CA 1.291 54.329 53.050 -0.020 0.000 0.863 237 N CB -0.253 38.233 38.487 -0.003 0.000 0.990 237 N HN 0.249 nan 8.380 nan 0.000 0.430 238 K N 1.021 121.386 120.400 -0.058 0.000 2.031 238 K HA 0.052 4.372 4.320 0.000 0.000 0.205 238 K C 1.844 178.379 176.600 -0.108 0.000 1.049 238 K CA 0.737 56.985 56.287 -0.066 0.000 0.939 238 K CB -0.430 32.038 32.500 -0.053 0.000 0.717 238 K HN -0.092 nan 8.250 nan 0.000 0.438 239 V N 1.603 121.396 119.914 -0.201 0.000 2.270 239 V HA -0.022 4.098 4.120 0.000 0.000 0.245 239 V C 0.992 176.990 176.094 -0.161 0.000 1.043 239 V CA 0.979 63.125 62.300 -0.256 0.000 1.014 239 V CB -1.089 30.375 31.823 -0.599 0.000 0.645 239 V HN 0.483 nan 8.190 nan 0.000 0.447 240 A N 1.062 123.796 122.820 -0.144 0.000 2.610 240 A HA -0.037 4.283 4.320 0.000 0.000 0.250 240 A C 0.718 178.256 177.584 -0.077 0.000 0.978 240 A CA 0.773 52.749 52.037 -0.102 0.000 0.827 240 A CB -0.612 18.337 19.000 -0.086 0.000 0.867 240 A HN 0.494 nan 8.150 nan 0.000 0.495 241 T N 3.126 117.639 114.554 -0.069 0.000 2.853 241 T HA 0.407 4.757 4.350 0.000 0.000 0.298 241 T C 0.924 175.606 174.700 -0.029 0.000 0.978 241 T CA 0.478 62.550 62.100 -0.047 0.000 1.152 241 T CB 0.489 69.330 68.868 -0.046 0.000 0.914 241 T HN 1.314 nan 8.240 nan 0.000 0.539 242 A N 3.740 126.551 122.820 -0.015 0.000 2.565 242 A HA 0.163 4.483 4.320 0.000 0.000 0.237 242 A C 0.047 177.661 177.584 0.050 0.000 1.053 242 A CA -0.263 51.784 52.037 0.018 0.000 0.755 242 A CB -0.361 18.649 19.000 0.017 0.000 0.980 242 A HN 0.832 nan 8.150 nan 0.000 0.506 243 Y N 1.716 121.993 120.300 -0.037 0.000 2.497 243 Y HA 0.241 4.791 4.550 0.000 0.000 0.334 243 Y C 0.506 176.420 175.900 0.023 0.000 1.199 243 Y CA 0.251 58.352 58.100 0.001 0.000 1.425 243 Y CB 0.416 38.904 38.460 0.047 0.000 1.291 243 Y HN 0.818 nan 8.280 nan 0.000 0.562 244 D N 3.187 123.179 120.400 -0.680 0.000 2.351 244 D HA 0.130 4.770 4.640 0.000 0.000 0.251 244 D C 0.458 176.312 176.300 -0.743 0.000 1.137 244 D CA 0.096 53.764 54.000 -0.553 0.000 0.879 244 D CB 1.288 41.862 40.800 -0.376 0.000 1.181 244 D HN 0.750 nan 8.370 nan 0.000 0.448 245 T N 1.196 115.562 114.554 -0.313 0.000 2.894 245 T HA -0.131 4.219 4.350 0.000 0.000 0.258 245 T C 2.026 176.634 174.700 -0.153 0.000 1.043 245 T CA 0.995 63.001 62.100 -0.158 0.000 1.141 245 T CB -0.293 68.552 68.868 -0.038 0.000 0.873 245 T HN 0.582 nan 8.240 nan 0.000 0.449 246 S N 2.143 117.752 115.700 -0.153 0.000 2.465 246 S HA -0.027 4.443 4.470 0.000 0.000 0.241 246 S C 1.946 176.443 174.600 -0.172 0.000 1.000 246 S CA 0.707 58.832 58.200 -0.126 0.000 0.964 246 S CB -0.948 62.193 63.200 -0.099 0.000 0.763 246 S HN 0.434 nan 8.310 nan 0.000 0.512 247 L N 1.031 122.098 121.223 -0.261 0.000 2.362 247 L HA 0.041 4.381 4.340 0.000 0.000 0.219 247 L C 0.392 176.948 176.870 -0.524 0.000 1.134 247 L CA 0.327 54.928 54.840 -0.399 0.000 0.807 247 L CB -0.612 41.185 42.059 -0.436 0.000 0.927 247 L HN 0.302 nan 8.230 nan 0.000 0.447 248 N N 1.218 119.768 118.700 -0.251 0.000 2.442 248 N HA 0.307 5.047 4.740 0.000 0.000 0.265 248 N C -0.087 175.384 175.510 -0.065 0.000 1.138 248 N CA 0.156 53.143 53.050 -0.106 0.000 0.956 248 N CB 1.347 39.843 38.487 0.015 0.000 1.067 248 N HN 0.059 nan 8.380 nan 0.000 0.474 249 A N 1.742 124.555 122.820 -0.013 0.000 2.282 249 A HA 0.607 4.927 4.320 0.000 0.000 0.324 249 A C 0.136 177.735 177.584 0.025 0.000 1.119 249 A CA -0.614 51.425 52.037 0.004 0.000 0.880 249 A CB 0.410 19.422 19.000 0.020 0.000 1.294 249 A HN 0.498 nan 8.150 nan 0.000 0.493 250 T N 0.750 115.315 114.554 0.017 0.000 2.888 250 T HA 0.453 4.803 4.350 0.000 0.000 0.301 250 T C 0.965 175.681 174.700 0.027 0.000 1.001 250 T CA 1.112 63.224 62.100 0.019 0.000 1.147 250 T CB 0.388 69.263 68.868 0.012 0.000 0.931 250 T HN 2.125 nan 8.240 nan 0.000 0.541 251 G N 2.882 111.699 108.800 0.028 0.000 2.326 251 G HA2 -0.149 3.811 3.960 0.000 0.000 0.286 251 G HA3 -0.149 3.811 3.960 0.000 0.000 0.286 251 G C -0.640 174.284 174.900 0.040 0.000 1.096 251 G CA -0.642 44.476 45.100 0.030 0.000 1.003 251 G HN 0.729 nan 8.290 nan 0.000 0.503 252 D N -0.000 120.428 120.400 0.048 0.000 2.350 252 D HA 0.672 5.312 4.640 0.000 0.000 0.245 252 D C 1.196 177.523 176.300 0.044 0.000 1.036 252 D CA 0.462 54.499 54.000 0.061 0.000 0.848 252 D CB 1.603 42.463 40.800 0.101 0.000 1.307 252 D HN 0.410 nan 8.370 nan 0.000 0.469 253 T N -1.221 113.361 114.554 0.046 0.000 2.833 253 T HA 0.317 4.667 4.350 0.000 0.000 0.292 253 T C 1.219 175.929 174.700 0.016 0.000 1.031 253 T CA -0.350 61.774 62.100 0.041 0.000 0.937 253 T CB 1.094 69.996 68.868 0.057 0.000 1.256 253 T HN 0.233 nan 8.240 nan 0.000 0.551 254 R N -0.463 120.052 120.500 0.025 0.000 2.161 254 R HA 0.198 4.538 4.340 0.000 0.000 0.213 254 R C 2.716 179.012 176.300 -0.006 0.000 1.055 254 R CA 0.815 56.886 56.100 -0.049 0.000 0.996 254 R CB -0.615 29.768 30.300 0.138 0.000 0.901 254 R HN 0.765 nan 8.270 nan 0.000 0.456 255 A N 1.308 124.206 122.820 0.131 0.000 1.969 255 A HA -0.167 4.153 4.320 0.000 0.000 0.218 255 A C 1.495 179.258 177.584 0.298 0.000 1.169 255 A CA 1.408 53.613 52.037 0.279 0.000 0.635 255 A CB -0.226 18.943 19.000 0.281 0.000 0.810 255 A HN 0.152 nan 8.150 nan 0.000 0.445 256 D N 0.221 120.696 120.400 0.125 0.000 2.097 256 D HA -0.136 4.504 4.640 0.000 0.000 0.195 256 D C 1.932 178.121 176.300 -0.185 0.000 0.989 256 D CA 1.388 55.357 54.000 -0.051 0.000 0.827 256 D CB -0.252 40.541 40.800 -0.011 0.000 0.966 256 D HN 0.526 nan 8.370 nan 0.000 0.456 257 I N 1.122 121.674 120.570 -0.030 0.000 2.163 257 I HA -0.274 3.897 4.170 0.000 0.000 0.243 257 I C 2.493 178.589 176.117 -0.035 0.000 1.085 257 I CA 0.956 62.257 61.300 0.001 0.000 1.347 257 I CB -0.321 37.444 38.000 -0.392 0.000 1.044 257 I HN -0.024 nan 8.210 nan 0.000 0.408 258 I N 0.930 121.456 120.570 -0.073 0.000 2.286 258 I HA -0.264 3.906 4.170 0.000 0.000 0.248 258 I C 2.817 178.989 176.117 0.092 0.000 1.115 258 I CA 1.235 62.596 61.300 0.103 0.000 1.392 258 I CB -0.580 37.568 38.000 0.245 0.000 1.065 258 I HN 0.187 nan 8.210 nan 0.000 0.418 259 A N 0.378 123.124 122.820 -0.125 0.000 1.933 259 A HA -0.222 4.098 4.320 0.000 0.000 0.218 259 A C 2.207 179.636 177.584 -0.258 0.000 1.175 259 A CA 1.520 53.194 52.037 -0.605 0.000 0.628 259 A CB -0.814 17.513 19.000 -1.122 0.000 0.814 259 A HN 0.400 nan 8.150 nan 0.000 0.444 260 H N -0.202 118.876 119.070 0.013 0.000 2.353 260 H HA -0.024 4.532 4.556 0.000 0.000 0.300 260 H C 2.610 178.129 175.328 0.317 0.000 1.090 260 H CA 1.340 57.499 56.048 0.185 0.000 1.327 260 H CB -0.758 29.167 29.762 0.273 0.000 1.383 260 H HN 0.511 nan 8.280 nan 0.000 0.508 261 A N 1.424 124.532 122.820 0.480 0.000 1.873 261 A HA -0.172 4.148 4.320 0.000 0.000 0.218 261 A C 2.713 180.443 177.584 0.244 0.000 1.193 261 A CA 1.710 54.008 52.037 0.434 0.000 0.629 261 A CB -1.017 18.240 19.000 0.428 0.000 0.826 261 A HN 0.317 nan 8.150 nan 0.000 0.447 262 I N -1.680 119.000 120.570 0.184 0.000 2.145 262 I HA -0.339 3.831 4.170 0.000 0.000 0.244 262 I C 2.535 178.710 176.117 0.097 0.000 1.075 262 I CA 2.235 63.607 61.300 0.120 0.000 1.332 262 I CB -0.541 37.506 38.000 0.078 0.000 1.033 262 I HN 0.627 nan 8.210 nan 0.000 0.410 263 Y N 1.605 121.925 120.300 0.034 0.000 2.128 263 Y HA -0.336 4.214 4.550 0.000 0.000 0.284 263 Y C 2.669 178.596 175.900 0.045 0.000 1.154 263 Y CA 2.040 60.156 58.100 0.026 0.000 1.149 263 Y CB -0.740 37.733 38.460 0.023 0.000 0.976 263 Y HN 0.176 nan 8.280 nan 0.000 0.505 264 Q N -0.201 119.405 119.800 -0.322 0.000 2.197 264 Q HA -0.171 4.169 4.340 0.000 0.000 0.207 264 Q C 2.059 177.901 176.000 -0.263 0.000 0.984 264 Q CA 2.159 57.732 55.803 -0.384 0.000 0.869 264 Q CB -0.178 28.519 28.738 -0.067 0.000 0.906 264 Q HN 0.493 nan 8.270 nan 0.000 0.426 265 V N 0.251 120.087 119.914 -0.131 0.000 2.427 265 V HA -0.224 3.896 4.120 0.000 0.000 0.248 265 V C 2.134 178.186 176.094 -0.071 0.000 1.051 265 V CA 2.058 64.316 62.300 -0.070 0.000 1.048 265 V CB -0.776 31.037 31.823 -0.016 0.000 0.666 265 V HN 0.451 nan 8.190 nan 0.000 0.456 266 T N -0.290 114.187 114.554 -0.128 0.000 2.881 266 T HA -0.195 4.155 4.350 0.000 0.000 0.270 266 T C 1.631 176.256 174.700 -0.125 0.000 1.068 266 T CA 1.249 63.292 62.100 -0.095 0.000 1.131 266 T CB -0.290 68.541 68.868 -0.061 0.000 0.871 266 T HN 0.600 nan 8.240 nan 0.000 0.479 267 E N 1.287 121.346 120.200 -0.235 0.000 2.401 267 E HA -0.084 4.266 4.350 0.000 0.000 0.199 267 E C 2.239 178.804 176.600 -0.058 0.000 1.023 267 E CA 1.034 57.334 56.400 -0.167 0.000 0.859 267 E CB -0.087 29.478 29.700 -0.224 0.000 0.780 267 E HN 0.627 nan 8.360 nan 0.000 0.523 268 S N -0.120 115.577 115.700 -0.004 0.000 2.503 268 S HA -0.014 4.456 4.470 0.000 0.000 0.217 268 S C 0.645 175.343 174.600 0.165 0.000 0.999 268 S CA 0.269 58.537 58.200 0.114 0.000 0.914 268 S CB 0.377 63.678 63.200 0.168 0.000 0.782 268 S HN 0.097 nan 8.310 nan 0.000 0.520 269 E N -0.835 119.378 120.200 0.022 0.000 3.169 269 E HA -0.078 4.272 4.350 0.000 0.000 0.305 269 E C -1.250 175.101 176.600 -0.414 0.000 0.912 269 E CA 0.453 56.751 56.400 -0.169 0.000 1.029 269 E CB -2.106 27.457 29.700 -0.229 0.000 1.514 269 E HN 0.675 nan 8.360 nan 0.000 0.412 270 F N -0.502 119.436 119.950 -0.021 0.000 2.563 270 F HA 0.547 5.074 4.527 0.000 0.000 0.316 270 F C 0.778 176.572 175.800 -0.011 0.000 1.076 270 F CA -0.793 57.199 58.000 -0.013 0.000 0.921 270 F CB 1.910 40.899 39.000 -0.019 0.000 1.209 270 F HN -0.255 nan 8.300 nan 0.000 0.462 271 S N 1.409 117.221 115.700 0.186 0.000 2.564 271 S HA 0.561 5.031 4.470 0.000 0.000 0.278 271 S C 0.001 174.675 174.600 0.125 0.000 1.333 271 S CA -0.735 57.539 58.200 0.122 0.000 1.048 271 S CB 1.039 64.300 63.200 0.103 0.000 0.900 271 S HN 0.724 nan 8.310 nan 0.000 0.505 272 A N 1.828 124.711 122.820 0.105 0.000 2.401 272 A HA 0.450 4.770 4.320 0.000 0.000 0.259 272 A C 1.201 178.869 177.584 0.141 0.000 1.103 272 A CA -0.445 51.657 52.037 0.109 0.000 0.789 272 A CB 0.506 19.578 19.000 0.120 0.000 1.035 272 A HN 0.762 nan 8.150 nan 0.000 0.491 273 S N 1.361 117.177 115.700 0.192 0.000 2.441 273 S HA 0.434 4.904 4.470 0.000 0.000 0.224 273 S C 0.852 175.573 174.600 0.201 0.000 1.043 273 S CA 1.083 59.411 58.200 0.212 0.000 0.948 273 S CB -0.079 63.285 63.200 0.273 0.000 0.810 273 S HN 1.620 nan 8.310 nan 0.000 0.504 274 G N -0.064 108.915 108.800 0.299 0.000 2.550 274 G HA2 0.562 4.522 3.960 0.000 0.000 0.293 274 G HA3 0.562 4.522 3.960 0.000 0.000 0.293 274 G C -1.964 173.056 174.900 0.201 0.000 1.402 274 G CA -0.781 44.402 45.100 0.139 0.000 0.784 274 G HN 0.263 nan 8.290 nan 0.000 0.482 275 I N -0.022 120.578 120.570 0.050 0.000 2.545 275 I HA 0.516 4.686 4.170 0.000 0.000 0.292 275 I C -0.713 175.388 176.117 -0.027 0.000 1.040 275 I CA -1.149 60.208 61.300 0.095 0.000 1.068 275 I CB 2.439 40.509 38.000 0.117 0.000 1.251 275 I HN 0.177 nan 8.210 nan 0.000 0.424 276 V N 7.147 127.084 119.914 0.040 0.000 2.378 276 V HA 0.568 4.688 4.120 0.000 0.000 0.288 276 V C -0.361 175.779 176.094 0.078 0.000 1.016 276 V CA -0.352 61.937 62.300 -0.018 0.000 0.840 276 V CB 1.628 33.416 31.823 -0.060 0.000 0.994 276 V HN 0.457 nan 8.190 nan 0.000 0.431 277 L N 3.458 124.699 121.223 0.030 0.000 2.424 277 L HA 0.573 4.913 4.340 0.000 0.000 0.258 277 L C -0.064 176.824 176.870 0.031 0.000 0.995 277 L CA -0.675 54.209 54.840 0.073 0.000 0.821 277 L CB 1.956 44.088 42.059 0.123 0.000 1.383 277 L HN 0.491 nan 8.230 nan 0.000 0.410 278 N N 1.938 120.649 118.700 0.017 0.000 2.468 278 N HA 0.107 4.847 4.740 0.000 0.000 0.265 278 N C -1.957 173.588 175.510 0.059 0.000 1.199 278 N CA -1.220 51.837 53.050 0.012 0.000 0.928 278 N CB 1.621 40.096 38.487 -0.019 0.000 1.059 278 N HN 0.312 nan 8.380 nan 0.000 0.467 279 P HA -0.242 nan 4.420 nan 0.000 0.219 279 P C 1.269 178.669 177.300 0.167 0.000 1.158 279 P CA 1.737 64.928 63.100 0.152 0.000 0.895 279 P CB 0.109 31.861 31.700 0.086 0.000 0.792 280 R N -0.407 120.144 120.500 0.085 0.000 2.091 280 R HA -0.172 4.168 4.340 0.000 0.000 0.238 280 R C 1.829 178.176 176.300 0.079 0.000 1.136 280 R CA 2.018 58.171 56.100 0.087 0.000 0.959 280 R CB -0.641 29.678 30.300 0.032 0.000 0.856 280 R HN 0.174 nan 8.270 nan 0.000 0.437 281 D N -0.336 120.070 120.400 0.010 0.000 2.084 281 D HA -0.242 4.398 4.640 0.000 0.000 0.196 281 D C 1.621 177.923 176.300 0.002 0.000 0.985 281 D CA 1.202 55.155 54.000 -0.078 0.000 0.826 281 D CB -0.622 40.028 40.800 -0.251 0.000 0.978 281 D HN 0.451 nan 8.370 nan 0.000 0.456 282 W N 2.065 123.317 121.300 -0.081 0.000 2.317 282 W HA -0.317 4.343 4.660 0.000 0.000 0.318 282 W C 2.345 178.803 176.519 -0.102 0.000 1.227 282 W CA 1.989 59.287 57.345 -0.079 0.000 1.269 282 W CB -0.518 28.908 29.460 -0.057 0.000 1.155 282 W HN 0.148 nan 8.180 nan 0.000 0.484 283 H N 0.686 119.553 119.070 -0.338 0.000 2.265 283 H HA -0.222 4.334 4.556 0.000 0.000 0.295 283 H C 2.044 177.122 175.328 -0.416 0.000 1.084 283 H CA 2.642 58.422 56.048 -0.446 0.000 1.261 283 H CB -1.201 28.454 29.762 -0.177 0.000 1.360 283 H HN 0.035 nan 8.280 nan 0.000 0.487 284 N N -0.089 118.215 118.700 -0.659 0.000 2.348 284 N HA -0.125 4.615 4.740 0.000 0.000 0.185 284 N C 1.847 177.103 175.510 -0.423 0.000 1.019 284 N CA 1.347 54.047 53.050 -0.583 0.000 0.880 284 N CB 0.019 38.356 38.487 -0.251 0.000 0.965 284 N HN 0.496 nan 8.380 nan 0.000 0.437 285 I N 0.585 120.905 120.570 -0.416 0.000 2.400 285 I HA -0.119 4.051 4.170 0.000 0.000 0.248 285 I C 2.292 178.134 176.117 -0.458 0.000 1.109 285 I CA 0.347 61.462 61.300 -0.309 0.000 1.425 285 I CB -0.233 37.657 38.000 -0.184 0.000 1.094 285 I HN -0.008 nan 8.210 nan 0.000 0.425 286 A N 0.928 123.188 122.820 -0.933 0.000 2.076 286 A HA -0.094 4.226 4.320 0.000 0.000 0.220 286 A C 1.777 179.068 177.584 -0.488 0.000 1.160 286 A CA 1.069 52.488 52.037 -1.030 0.000 0.653 286 A CB -0.743 17.561 19.000 -1.161 0.000 0.801 286 A HN 0.448 nan 8.150 nan 0.000 0.455 287 L N 0.416 121.329 121.223 -0.516 0.000 2.968 287 L HA 0.284 4.624 4.340 0.000 0.000 0.235 287 L C -0.380 176.302 176.870 -0.314 0.000 1.323 287 L CA -0.366 54.145 54.840 -0.548 0.000 1.159 287 L CB -0.503 41.225 42.059 -0.552 0.000 1.523 287 L HN 0.247 nan 8.230 nan 0.000 0.468 288 L N 1.193 122.343 121.223 -0.122 0.000 2.350 288 L HA 0.330 4.670 4.340 0.000 0.000 0.275 288 L C 0.047 176.963 176.870 0.076 0.000 1.099 288 L CA -0.113 54.726 54.840 -0.003 0.000 0.808 288 L CB 1.178 43.272 42.059 0.058 0.000 1.149 288 L HN 0.280 nan 8.230 nan 0.000 0.442 289 K N 1.321 121.777 120.400 0.093 0.000 2.324 289 K HA 0.340 4.660 4.320 0.000 0.000 0.253 289 K C -1.070 175.565 176.600 0.058 0.000 0.932 289 K CA -1.001 55.368 56.287 0.136 0.000 0.799 289 K CB 1.827 34.425 32.500 0.163 0.000 1.154 289 K HN 0.502 nan 8.250 nan 0.000 0.425 290 D N 0.408 120.830 120.400 0.036 0.000 2.380 290 D HA -0.028 4.612 4.640 0.000 0.000 0.254 290 D C 0.514 176.821 176.300 0.012 0.000 1.288 290 D CA -0.396 53.610 54.000 0.010 0.000 1.008 290 D CB 0.370 41.166 40.800 -0.006 0.000 1.099 290 D HN 0.311 nan 8.370 nan 0.000 0.537 291 N N -0.405 118.298 118.700 0.005 0.000 2.635 291 N HA -0.105 4.635 4.740 0.000 0.000 0.191 291 N C 0.572 176.082 175.510 -0.000 0.000 1.155 291 N CA 0.525 53.578 53.050 0.005 0.000 0.927 291 N CB 0.113 38.602 38.487 0.003 0.000 0.976 291 N HN 0.410 nan 8.380 nan 0.000 0.448 292 E N -0.733 119.464 120.200 -0.006 0.000 2.431 292 E HA 0.138 4.488 4.350 0.000 0.000 0.200 292 E C 1.148 177.735 176.600 -0.023 0.000 0.995 292 E CA 0.147 56.538 56.400 -0.015 0.000 0.915 292 E CB 0.384 30.071 29.700 -0.021 0.000 0.930 292 E HN 0.342 nan 8.360 nan 0.000 0.496 293 G N 1.640 110.431 108.800 -0.015 0.000 2.148 293 G HA2 -0.188 3.772 3.960 0.000 0.000 0.203 293 G HA3 -0.188 3.772 3.960 0.000 0.000 0.203 293 G C 0.194 175.038 174.900 -0.092 0.000 0.993 293 G CA -0.356 44.727 45.100 -0.028 0.000 0.661 293 G HN -0.039 nan 8.290 nan 0.000 0.518 294 R N -0.248 120.212 120.500 -0.067 0.000 2.536 294 R HA 0.466 4.806 4.340 0.000 0.000 0.279 294 R C -0.189 176.135 176.300 0.040 0.000 1.001 294 R CA -0.682 55.350 56.100 -0.114 0.000 1.027 294 R CB 0.546 30.804 30.300 -0.070 0.000 1.096 294 R HN 0.339 nan 8.270 nan 0.000 0.502 295 Y N 2.726 123.014 120.300 -0.020 0.000 2.393 295 Y HA 0.015 4.565 4.550 0.000 0.000 0.338 295 Y C 1.903 177.778 175.900 -0.041 0.000 1.029 295 Y CA -1.005 57.088 58.100 -0.013 0.000 1.239 295 Y CB 0.732 39.197 38.460 0.010 0.000 1.170 295 Y HN 0.331 nan 8.280 nan 0.000 0.515 296 I N 1.938 122.556 120.570 0.080 0.000 2.127 296 I HA -0.317 3.853 4.170 0.000 0.000 0.241 296 I C 1.675 177.646 176.117 -0.243 0.000 1.075 296 I CA 1.661 62.865 61.300 -0.159 0.000 1.334 296 I CB -1.189 36.594 38.000 -0.360 0.000 1.040 296 I HN 0.593 nan 8.210 nan 0.000 0.405 297 F N 1.017 120.923 119.950 -0.073 0.000 2.025 297 F HA 0.201 4.728 4.527 0.000 0.000 0.291 297 F C 1.709 177.480 175.800 -0.049 0.000 1.150 297 F CA 1.130 59.071 58.000 -0.098 0.000 1.166 297 F CB -0.963 37.940 39.000 -0.163 0.000 0.995 297 F HN 0.097 nan 8.300 nan 0.000 0.474 298 G N -0.698 108.225 108.800 0.206 0.000 2.707 298 G HA2 0.494 4.454 3.960 0.000 0.000 0.299 298 G HA3 0.494 4.454 3.960 0.000 0.000 0.299 298 G C -0.576 174.450 174.900 0.210 0.000 1.442 298 G CA -0.445 44.741 45.100 0.144 0.000 1.009 298 G HN 0.444 nan 8.290 nan 0.000 0.515 299 G N 2.380 111.273 108.800 0.155 0.000 2.414 299 G HA2 0.370 4.330 3.960 0.000 0.000 0.236 299 G HA3 0.370 4.330 3.960 0.000 0.000 0.236 299 G C -0.702 174.303 174.900 0.174 0.000 1.293 299 G CA -0.624 44.558 45.100 0.137 0.000 0.869 299 G HN 0.389 nan 8.290 nan 0.000 0.556 300 P HA -0.291 nan 4.420 nan 0.000 0.225 300 P C 1.809 179.183 177.300 0.124 0.000 1.154 300 P CA 1.612 64.826 63.100 0.191 0.000 0.885 300 P CB 0.254 32.018 31.700 0.106 0.000 0.785 301 Q N -0.631 119.220 119.800 0.085 0.000 2.030 301 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 301 Q C 1.025 177.082 176.000 0.094 0.000 0.986 301 Q CA 1.520 57.365 55.803 0.070 0.000 0.843 301 Q CB -0.954 27.812 28.738 0.047 0.000 0.904 301 Q HN 0.213 nan 8.270 nan 0.000 0.420 302 A N -0.690 122.195 122.820 0.108 0.000 2.280 302 A HA 0.384 4.704 4.320 0.000 0.000 0.268 302 A C -0.785 176.924 177.584 0.208 0.000 1.111 302 A CA -0.384 51.734 52.037 0.135 0.000 0.814 302 A CB 0.051 19.109 19.000 0.098 0.000 1.093 302 A HN 0.447 nan 8.150 nan 0.000 0.498 303 F N 0.610 120.585 119.950 0.042 0.000 2.427 303 F HA 0.461 4.988 4.527 0.000 0.000 0.348 303 F C 0.570 176.397 175.800 0.044 0.000 1.125 303 F CA -0.542 57.479 58.000 0.036 0.000 0.989 303 F CB 1.326 40.344 39.000 0.031 0.000 1.165 303 F HN 0.591 nan 8.300 nan 0.000 0.442 304 T N 4.577 118.961 114.554 -0.284 0.000 2.888 304 T HA 0.223 4.573 4.350 0.000 0.000 0.301 304 T C 0.274 174.544 174.700 -0.717 0.000 1.001 304 T CA -0.322 61.557 62.100 -0.370 0.000 1.147 304 T CB 0.165 68.910 68.868 -0.204 0.000 0.931 304 T HN 0.764 nan 8.240 nan 0.000 0.541 305 S N 4.728 120.173 115.700 -0.425 0.000 2.632 305 S HA 0.289 4.759 4.470 0.000 0.000 0.267 305 S C 0.615 175.185 174.600 -0.050 0.000 1.276 305 S CA -0.928 57.080 58.200 -0.319 0.000 0.998 305 S CB 0.562 63.660 63.200 -0.171 0.000 0.953 305 S HN 0.746 nan 8.310 nan 0.000 0.547 306 N N 1.068 119.750 118.700 -0.031 0.000 3.111 306 N HA 0.310 5.050 4.740 0.000 0.000 0.302 306 N C -0.849 174.571 175.510 -0.151 0.000 1.317 306 N CA 0.236 53.247 53.050 -0.064 0.000 1.151 306 N CB -0.623 37.781 38.487 -0.138 0.000 1.456 306 N HN 0.573 nan 8.380 nan 0.000 0.547 307 I N 0.515 121.069 120.570 -0.026 0.000 2.647 307 I HA 0.414 4.584 4.170 0.000 0.000 0.295 307 I C -0.517 175.656 176.117 0.093 0.000 1.078 307 I CA -0.589 60.706 61.300 -0.007 0.000 1.048 307 I CB 2.489 40.498 38.000 0.014 0.000 1.239 307 I HN -0.096 nan 8.210 nan 0.000 0.421 308 M N 5.525 125.175 119.600 0.083 0.000 2.322 308 M HA 0.254 4.734 4.480 0.000 0.000 0.286 308 M C -1.513 174.885 176.300 0.163 0.000 1.111 308 M CA -0.111 55.252 55.300 0.104 0.000 0.941 308 M CB 1.635 34.358 32.600 0.205 0.000 1.671 308 M HN 0.730 nan 8.290 nan 0.000 0.470 309 W N 3.565 124.951 121.300 0.143 0.000 4.849 309 W HA -0.217 4.443 4.660 0.000 0.000 0.358 309 W C 1.075 177.639 176.519 0.076 0.000 1.331 309 W CA 1.001 58.401 57.345 0.092 0.000 0.844 309 W CB -2.009 27.507 29.460 0.094 0.000 2.434 309 W HN 1.186 nan 8.180 nan 0.000 1.458 310 G N -1.218 107.709 108.800 0.213 0.000 2.179 310 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 310 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 310 G C 0.049 175.027 174.900 0.131 0.000 0.977 310 G CA 0.227 45.418 45.100 0.150 0.000 0.641 310 G HN 0.363 nan 8.290 nan 0.000 0.533 311 L N 0.629 121.944 121.223 0.154 0.000 2.334 311 L HA 0.484 4.824 4.340 0.000 0.000 0.276 311 L C -2.269 174.632 176.870 0.051 0.000 1.014 311 L CA -2.387 52.522 54.840 0.115 0.000 0.815 311 L CB 2.052 44.206 42.059 0.157 0.000 1.268 311 L HN -0.173 nan 8.230 nan 0.000 0.428 312 P HA 0.086 nan 4.420 nan 0.000 0.271 312 P C -0.803 176.426 177.300 -0.117 0.000 1.220 312 P CA -0.134 62.932 63.100 -0.057 0.000 0.768 312 P CB 0.878 32.549 31.700 -0.047 0.000 0.848 313 V N 4.846 124.613 119.914 -0.245 0.000 2.539 313 V HA 0.300 4.420 4.120 0.000 0.000 0.292 313 V C 0.222 176.079 176.094 -0.396 0.000 1.045 313 V CA -0.449 61.613 62.300 -0.397 0.000 0.945 313 V CB 1.947 33.261 31.823 -0.847 0.000 0.993 313 V HN 0.199 nan 8.190 nan 0.000 0.464 314 V N 6.358 126.073 119.914 -0.331 0.000 2.340 314 V HA 0.345 4.465 4.120 0.000 0.000 0.277 314 V C -2.393 173.556 176.094 -0.241 0.000 1.017 314 V CA -1.414 60.724 62.300 -0.269 0.000 0.820 314 V CB 1.716 33.402 31.823 -0.228 0.000 1.028 314 V HN 0.776 nan 8.190 nan 0.000 0.436 315 P HA 0.409 nan 4.420 nan 0.000 0.292 315 P C -0.487 176.769 177.300 -0.073 0.000 1.326 315 P CA 0.003 63.020 63.100 -0.140 0.000 0.787 315 P CB 1.270 32.900 31.700 -0.118 0.000 0.903 316 T N 3.134 117.656 114.554 -0.054 0.000 2.916 316 T HA 0.231 4.581 4.350 0.000 0.000 0.298 316 T C 1.138 175.823 174.700 -0.024 0.000 1.031 316 T CA -0.668 61.406 62.100 -0.043 0.000 0.993 316 T CB 1.969 70.798 68.868 -0.065 0.000 1.045 316 T HN 0.202 nan 8.240 nan 0.000 0.454 317 K N 1.343 121.733 120.400 -0.017 0.000 2.281 317 K HA -0.087 4.233 4.320 0.000 0.000 0.203 317 K C 2.323 178.913 176.600 -0.017 0.000 1.046 317 K CA 1.056 57.336 56.287 -0.011 0.000 0.938 317 K CB -0.145 32.351 32.500 -0.007 0.000 0.737 317 K HN 0.647 nan 8.250 nan 0.000 0.458 318 A N 1.297 124.100 122.820 -0.028 0.000 1.940 318 A HA -0.191 4.129 4.320 0.000 0.000 0.219 318 A C 1.394 178.967 177.584 -0.018 0.000 1.176 318 A CA 1.035 53.054 52.037 -0.030 0.000 0.631 318 A CB -0.277 18.696 19.000 -0.044 0.000 0.814 318 A HN 0.256 nan 8.150 nan 0.000 0.446 319 Q N 0.315 120.107 119.800 -0.014 0.000 2.293 319 Q HA 0.530 4.870 4.340 0.000 0.000 0.263 319 Q C -0.137 175.865 176.000 0.003 0.000 1.002 319 Q CA 0.400 56.204 55.803 0.001 0.000 0.910 319 Q CB 0.585 29.329 28.738 0.010 0.000 1.185 319 Q HN 0.489 nan 8.270 nan 0.000 0.401 320 A N 3.731 126.556 122.820 0.009 0.000 2.445 320 A HA 0.547 4.867 4.320 0.000 0.000 0.242 320 A C -0.018 177.565 177.584 -0.002 0.000 1.075 320 A CA 0.121 52.161 52.037 0.006 0.000 0.777 320 A CB -0.017 18.991 19.000 0.013 0.000 1.013 320 A HN 0.985 nan 8.150 nan 0.000 0.493 321 A N 1.061 123.871 122.820 -0.017 0.000 2.540 321 A HA 0.479 4.799 4.320 0.000 0.000 0.239 321 A C 1.652 179.204 177.584 -0.054 0.000 1.061 321 A CA 0.832 52.840 52.037 -0.049 0.000 0.758 321 A CB -0.665 18.311 19.000 -0.040 0.000 0.991 321 A HN 2.761 nan 8.150 nan 0.000 0.502 322 G N 1.711 110.423 108.800 -0.147 0.000 2.225 322 G HA2 -0.197 3.763 3.960 0.000 0.000 0.254 322 G HA3 -0.197 3.763 3.960 0.000 0.000 0.254 322 G C 0.431 175.369 174.900 0.063 0.000 0.988 322 G CA 0.620 45.657 45.100 -0.106 0.000 0.625 322 G HN 1.283 nan 8.290 nan 0.000 0.527 323 T N 0.912 115.515 114.554 0.082 0.000 2.945 323 T HA 0.733 5.083 4.350 0.000 0.000 0.286 323 T C -0.552 174.360 174.700 0.354 0.000 1.025 323 T CA 0.359 62.602 62.100 0.240 0.000 1.039 323 T CB 1.826 70.765 68.868 0.118 0.000 1.068 323 T HN 1.250 nan 8.240 nan 0.000 0.497 324 F N -1.324 118.707 119.950 0.134 0.000 2.665 324 F HA 0.736 5.263 4.527 0.000 0.000 0.308 324 F C -1.137 174.745 175.800 0.136 0.000 1.112 324 F CA -0.988 57.104 58.000 0.153 0.000 0.972 324 F CB 0.836 40.020 39.000 0.307 0.000 1.295 324 F HN 0.435 nan 8.300 nan 0.000 0.440 325 T N 2.766 117.363 114.554 0.071 0.000 2.861 325 T HA 0.769 5.119 4.350 0.000 0.000 0.287 325 T C -1.319 173.526 174.700 0.241 0.000 1.003 325 T CA -0.697 61.426 62.100 0.038 0.000 0.977 325 T CB 1.976 70.930 68.868 0.144 0.000 0.996 325 T HN 0.668 nan 8.240 nan 0.000 0.448 326 V N 1.314 121.341 119.914 0.188 0.000 2.888 326 V HA 0.992 5.112 4.120 0.000 0.000 0.309 326 V C 0.282 176.366 176.094 -0.017 0.000 1.114 326 V CA -0.370 62.084 62.300 0.257 0.000 0.940 326 V CB 1.983 33.939 31.823 0.221 0.000 1.021 326 V HN 1.254 nan 8.190 nan 0.000 0.426 327 G N 1.942 110.665 108.800 -0.128 0.000 2.325 327 G HA2 0.499 4.459 3.960 0.000 0.000 0.295 327 G HA3 0.499 4.459 3.960 0.000 0.000 0.295 327 G C -0.253 174.406 174.900 -0.402 0.000 1.274 327 G CA 0.038 44.853 45.100 -0.476 0.000 0.857 327 G HN 1.169 nan 8.290 nan 0.000 0.499 328 G N -0.212 108.360 108.800 -0.381 0.000 4.464 328 G HA2 0.481 4.441 3.960 0.000 0.000 0.297 328 G HA3 0.481 4.441 3.960 0.000 0.000 0.297 328 G C 0.853 175.664 174.900 -0.148 0.000 1.342 328 G CA -0.174 44.848 45.100 -0.129 0.000 1.335 328 G HN 0.393 nan 8.290 nan 0.000 0.609 329 F N 1.486 121.409 119.950 -0.044 0.000 2.111 329 F HA -0.274 4.253 4.527 0.000 0.000 0.300 329 F C 2.619 178.361 175.800 -0.097 0.000 1.088 329 F CA 1.497 59.453 58.000 -0.073 0.000 1.243 329 F CB -0.164 38.800 39.000 -0.060 0.000 0.996 329 F HN 0.456 nan 8.300 nan 0.000 0.483 330 D N 1.139 121.621 120.400 0.137 0.000 2.357 330 D HA -0.242 4.398 4.640 0.000 0.000 0.216 330 D C 1.091 177.379 176.300 -0.019 0.000 0.973 330 D CA 1.790 55.813 54.000 0.039 0.000 0.912 330 D CB -0.535 40.294 40.800 0.049 0.000 0.900 330 D HN 0.601 nan 8.370 nan 0.000 0.501 331 M N -4.556 115.013 119.600 -0.052 0.000 4.935 331 M HA 0.584 5.064 4.480 0.000 0.000 0.606 331 M C 0.293 176.492 176.300 -0.168 0.000 2.179 331 M CA -0.340 54.909 55.300 -0.085 0.000 0.481 331 M CB 0.980 33.566 32.600 -0.024 0.000 1.473 331 M HN -0.106 nan 8.290 nan 0.000 0.645 332 A N 0.190 122.886 122.820 -0.205 0.000 2.127 332 A HA 0.689 5.009 4.320 0.000 0.000 0.204 332 A C 0.651 178.078 177.584 -0.261 0.000 1.243 332 A CA 0.340 52.234 52.037 -0.238 0.000 0.887 332 A CB 0.525 19.363 19.000 -0.270 0.000 0.933 332 A HN 0.424 nan 8.150 nan 0.000 0.479 333 S N -0.823 114.675 115.700 -0.338 0.000 2.536 333 S HA 0.541 5.011 4.470 0.000 0.000 0.271 333 S C -1.012 173.264 174.600 -0.540 0.000 1.134 333 S CA -0.563 57.327 58.200 -0.517 0.000 0.897 333 S CB 1.785 64.750 63.200 -0.392 0.000 1.094 333 S HN 0.480 nan 8.310 nan 0.000 0.473 334 Q N 1.742 121.127 119.800 -0.692 0.000 2.356 334 Q HA 0.670 5.010 4.340 0.000 0.000 0.270 334 Q C -1.721 173.998 176.000 -0.469 0.000 1.058 334 Q CA -0.668 54.792 55.803 -0.572 0.000 0.802 334 Q CB 1.574 29.925 28.738 -0.645 0.000 1.303 334 Q HN 0.506 nan 8.270 nan 0.000 0.444 335 V N 3.956 123.609 119.914 -0.436 0.000 2.406 335 V HA 0.271 4.391 4.120 0.000 0.000 0.272 335 V C -1.014 174.858 176.094 -0.369 0.000 1.043 335 V CA -0.263 61.870 62.300 -0.278 0.000 0.915 335 V CB 0.407 32.117 31.823 -0.188 0.000 0.988 335 V HN 0.700 nan 8.190 nan 0.000 0.466 336 W N 3.288 124.551 121.300 -0.062 0.000 2.291 336 W HA 0.427 5.087 4.660 0.000 0.000 0.312 336 W C 0.106 176.613 176.519 -0.021 0.000 1.061 336 W CA -0.668 56.659 57.345 -0.030 0.000 1.296 336 W CB 0.735 30.190 29.460 -0.009 0.000 1.223 336 W HN 0.485 nan 8.180 nan 0.000 0.421 337 D N 3.447 123.933 120.400 0.144 0.000 2.336 337 D HA 0.054 4.694 4.640 0.000 0.000 0.249 337 D C 1.242 177.612 176.300 0.117 0.000 1.213 337 D CA -0.077 53.978 54.000 0.091 0.000 0.870 337 D CB 1.598 42.417 40.800 0.031 0.000 1.076 337 D HN 0.294 nan 8.370 nan 0.000 0.483 338 R N 3.263 123.822 120.500 0.098 0.000 2.048 338 R HA 0.123 4.463 4.340 0.000 0.000 0.224 338 R C 0.455 176.789 176.300 0.056 0.000 1.163 338 R CA 0.962 57.110 56.100 0.079 0.000 0.956 338 R CB 0.152 30.490 30.300 0.063 0.000 0.849 338 R HN 0.441 nan 8.270 nan 0.000 0.435 339 M N 1.738 121.365 119.600 0.045 0.000 2.253 339 M HA 0.286 4.766 4.480 0.000 0.000 0.314 339 M C -1.348 174.970 176.300 0.030 0.000 1.019 339 M CA -0.774 54.546 55.300 0.035 0.000 0.932 339 M CB 1.605 34.224 32.600 0.031 0.000 1.606 339 M HN 0.173 nan 8.290 nan 0.000 0.430 340 D N 2.882 123.297 120.400 0.025 0.000 2.361 340 D HA 0.208 4.848 4.640 0.000 0.000 0.239 340 D C -0.031 176.282 176.300 0.021 0.000 1.200 340 D CA 0.143 54.154 54.000 0.019 0.000 0.915 340 D CB 0.810 41.619 40.800 0.015 0.000 1.170 340 D HN 0.749 nan 8.370 nan 0.000 0.444 341 A N 1.146 123.976 122.820 0.018 0.000 2.491 341 A HA 0.389 4.709 4.320 0.000 0.000 0.261 341 A C 0.178 177.779 177.584 0.028 0.000 1.101 341 A CA 0.201 52.253 52.037 0.025 0.000 0.772 341 A CB -0.047 18.966 19.000 0.021 0.000 1.043 341 A HN 0.443 nan 8.150 nan 0.000 0.501 342 T N 0.970 115.545 114.554 0.036 0.000 2.901 342 T HA 0.604 4.954 4.350 0.000 0.000 0.293 342 T C -0.809 173.915 174.700 0.040 0.000 1.084 342 T CA -0.541 61.579 62.100 0.033 0.000 1.008 342 T CB 1.799 70.684 68.868 0.029 0.000 1.170 342 T HN 0.505 nan 8.240 nan 0.000 0.509 343 V N 1.892 121.826 119.914 0.033 0.000 2.419 343 V HA 0.414 4.534 4.120 0.000 0.000 0.287 343 V C -0.493 175.618 176.094 0.029 0.000 1.017 343 V CA -0.702 61.618 62.300 0.034 0.000 0.844 343 V CB 1.341 33.180 31.823 0.026 0.000 1.011 343 V HN 0.833 nan 8.190 nan 0.000 0.429 344 E N 3.052 123.271 120.200 0.032 0.000 2.207 344 E HA 0.788 5.138 4.350 0.000 0.000 0.270 344 E C -1.363 175.253 176.600 0.026 0.000 0.927 344 E CA -0.727 55.688 56.400 0.024 0.000 0.799 344 E CB 2.975 32.686 29.700 0.018 0.000 1.172 344 E HN 0.416 nan 8.360 nan 0.000 0.404 345 V N 1.486 121.412 119.914 0.020 0.000 2.709 345 V HA 0.475 4.595 4.120 0.000 0.000 0.308 345 V C -0.605 175.495 176.094 0.011 0.000 1.062 345 V CA -0.644 61.670 62.300 0.023 0.000 0.901 345 V CB 2.004 33.844 31.823 0.030 0.000 1.003 345 V HN 0.634 nan 8.190 nan 0.000 0.425 346 S N 3.202 118.906 115.700 0.007 0.000 2.548 346 S HA 0.602 5.072 4.470 0.000 0.000 0.286 346 S C 0.323 174.929 174.600 0.010 0.000 1.098 346 S CA -0.679 57.518 58.200 -0.004 0.000 0.930 346 S CB 2.200 65.385 63.200 -0.026 0.000 1.070 346 S HN 0.702 nan 8.310 nan 0.000 0.480 347 R N 1.555 122.062 120.500 0.013 0.000 2.195 347 R HA 0.206 4.546 4.340 0.000 0.000 0.197 347 R C 1.069 177.406 176.300 0.062 0.000 0.990 347 R CA 0.480 56.614 56.100 0.057 0.000 1.048 347 R CB 0.057 30.408 30.300 0.085 0.000 0.997 347 R HN 0.675 nan 8.270 nan 0.000 0.502 348 E N 1.190 121.375 120.200 -0.024 0.000 2.502 348 E HA -0.073 4.277 4.350 0.000 0.000 0.194 348 E C -0.338 176.247 176.600 -0.025 0.000 1.062 348 E CA -0.022 56.343 56.400 -0.059 0.000 0.867 348 E CB 0.023 29.627 29.700 -0.160 0.000 0.888 348 E HN 0.176 nan 8.360 nan 0.000 0.510 349 D N 1.064 121.447 120.400 -0.028 0.000 2.472 349 D HA -0.051 4.589 4.640 0.000 0.000 0.248 349 D C 0.329 176.601 176.300 -0.046 0.000 1.174 349 D CA 0.387 54.352 54.000 -0.058 0.000 0.883 349 D CB 0.369 41.114 40.800 -0.092 0.000 1.149 349 D HN -0.011 nan 8.370 nan 0.000 0.488 350 R N 2.228 122.694 120.500 -0.056 0.000 3.835 350 R HA -0.313 4.027 4.340 0.000 0.000 0.455 350 R C 0.737 177.042 176.300 0.008 0.000 0.241 350 R CA 2.088 58.163 56.100 -0.040 0.000 1.439 350 R CB -1.305 28.951 30.300 -0.074 0.000 0.987 350 R HN 0.763 nan 8.270 nan 0.000 0.570 351 D N 0.053 120.462 120.400 0.015 0.000 2.328 351 D HA 0.068 4.708 4.640 0.000 0.000 0.221 351 D C 0.748 177.086 176.300 0.063 0.000 1.072 351 D CA 0.193 54.219 54.000 0.044 0.000 0.850 351 D CB -0.178 40.638 40.800 0.026 0.000 0.922 351 D HN 0.299 nan 8.370 nan 0.000 0.516 352 N N 0.220 118.956 118.700 0.061 0.000 2.133 352 N HA -0.222 4.518 4.740 0.000 0.000 0.193 352 N C 0.973 176.561 175.510 0.129 0.000 1.012 352 N CA 0.846 53.942 53.050 0.077 0.000 0.871 352 N CB -0.452 38.074 38.487 0.064 0.000 1.011 352 N HN 0.283 nan 8.380 nan 0.000 0.435 353 F N 0.535 120.480 119.950 -0.009 0.000 2.234 353 F HA -0.023 4.504 4.527 0.000 0.000 0.299 353 F C 1.590 177.389 175.800 -0.002 0.000 1.087 353 F CA 0.757 58.754 58.000 -0.005 0.000 1.340 353 F CB -0.032 38.963 39.000 -0.008 0.000 1.031 353 F HN -0.156 nan 8.300 nan 0.000 0.500 354 V N -0.292 119.577 119.914 -0.075 0.000 3.649 354 V HA 0.005 4.125 4.120 0.000 0.000 0.275 354 V C 1.243 177.272 176.094 -0.107 0.000 1.281 354 V CA 0.790 62.990 62.300 -0.165 0.000 1.143 354 V CB -0.631 31.155 31.823 -0.062 0.000 0.892 354 V HN 0.218 nan 8.190 nan 0.000 0.441 355 K N -0.175 120.187 120.400 -0.063 0.000 2.477 355 K HA 0.272 4.592 4.320 0.000 0.000 0.208 355 K C -0.221 176.361 176.600 -0.030 0.000 1.117 355 K CA -0.250 56.017 56.287 -0.034 0.000 1.039 355 K CB 0.547 33.048 32.500 0.001 0.000 0.937 355 K HN 0.338 nan 8.250 nan 0.000 0.570 356 N N 1.941 120.613 118.700 -0.046 0.000 2.648 356 N HA -0.154 4.586 4.740 0.000 0.000 0.265 356 N C -0.851 174.671 175.510 0.020 0.000 1.100 356 N CA 0.994 54.031 53.050 -0.021 0.000 0.715 356 N CB -0.545 37.920 38.487 -0.035 0.000 0.881 356 N HN 0.201 nan 8.380 nan 0.000 0.548 357 M N 0.588 120.216 119.600 0.046 0.000 2.593 357 M HA 0.523 5.003 4.480 0.000 0.000 0.290 357 M C -0.583 175.760 176.300 0.071 0.000 1.244 357 M CA -0.603 54.732 55.300 0.058 0.000 0.857 357 M CB 1.997 34.635 32.600 0.062 0.000 1.738 357 M HN 0.023 nan 8.290 nan 0.000 0.461 358 L N 0.698 121.964 121.223 0.072 0.000 2.410 358 L HA 0.566 4.906 4.340 0.000 0.000 0.270 358 L C -0.181 176.741 176.870 0.086 0.000 0.983 358 L CA -0.126 54.756 54.840 0.069 0.000 0.822 358 L CB 2.152 44.248 42.059 0.061 0.000 1.285 358 L HN 0.640 nan 8.230 nan 0.000 0.409 359 T N 4.176 118.774 114.554 0.073 0.000 2.770 359 T HA 0.585 4.935 4.350 0.000 0.000 0.297 359 T C 0.100 174.861 174.700 0.102 0.000 0.997 359 T CA -0.173 61.993 62.100 0.110 0.000 0.949 359 T CB 0.231 69.106 68.868 0.011 0.000 0.941 359 T HN 0.253 nan 8.240 nan 0.000 0.457 360 I N 4.327 124.977 120.570 0.133 0.000 2.325 360 I HA 0.355 4.525 4.170 0.000 0.000 0.291 360 I C -0.410 175.779 176.117 0.120 0.000 1.019 360 I CA -0.760 60.595 61.300 0.092 0.000 1.302 360 I CB 1.135 39.169 38.000 0.056 0.000 1.401 360 I HN 0.297 nan 8.210 nan 0.000 0.485 361 L N 7.540 128.820 121.223 0.095 0.000 2.330 361 L HA 0.606 4.946 4.340 0.000 0.000 0.271 361 L C -1.016 175.905 176.870 0.085 0.000 1.013 361 L CA -0.251 54.661 54.840 0.120 0.000 0.816 361 L CB 1.828 43.949 42.059 0.104 0.000 1.287 361 L HN 0.736 nan 8.230 nan 0.000 0.435 362 C N 4.625 123.997 119.300 0.120 0.000 2.679 362 C HA 0.664 5.124 4.460 0.000 0.000 0.354 362 C C -0.791 174.303 174.990 0.173 0.000 1.067 362 C CA -0.366 58.728 59.018 0.127 0.000 1.317 362 C CB 0.106 27.919 27.740 0.121 0.000 1.843 362 C HN 0.967 nan 8.230 nan 0.000 0.459 363 E N 3.493 123.760 120.200 0.111 0.000 2.339 363 E HA 0.806 5.156 4.350 0.000 0.000 0.262 363 E C -1.199 175.435 176.600 0.058 0.000 0.934 363 E CA -0.698 55.756 56.400 0.091 0.000 0.802 363 E CB 2.412 32.160 29.700 0.079 0.000 1.275 363 E HN 0.651 nan 8.360 nan 0.000 0.427 364 E N 0.425 120.650 120.200 0.042 0.000 2.363 364 E HA 0.279 4.629 4.350 0.000 0.000 0.281 364 E C -1.508 175.107 176.600 0.026 0.000 0.953 364 E CA -0.729 55.688 56.400 0.028 0.000 0.778 364 E CB 1.817 31.525 29.700 0.014 0.000 1.220 364 E HN 0.483 nan 8.360 nan 0.000 0.431 365 R N 4.035 124.552 120.500 0.029 0.000 2.337 365 R HA 0.499 4.839 4.340 0.000 0.000 0.319 365 R C -0.602 175.722 176.300 0.041 0.000 0.954 365 R CA -0.474 55.646 56.100 0.034 0.000 0.840 365 R CB 0.928 31.250 30.300 0.037 0.000 1.164 365 R HN 0.349 nan 8.270 nan 0.000 0.472 366 L N 1.191 122.438 121.223 0.040 0.000 2.301 366 L HA 0.889 5.229 4.340 0.000 0.000 0.264 366 L C -0.347 176.565 176.870 0.070 0.000 1.016 366 L CA -1.230 53.641 54.840 0.051 0.000 0.821 366 L CB 2.166 44.239 42.059 0.024 0.000 1.346 366 L HN 0.613 nan 8.230 nan 0.000 0.429 367 A N 1.973 124.855 122.820 0.105 0.000 2.476 367 A HA 0.587 4.907 4.320 0.000 0.000 0.280 367 A C -1.545 176.126 177.584 0.145 0.000 1.081 367 A CA -0.346 51.765 52.037 0.123 0.000 0.753 367 A CB 1.248 20.332 19.000 0.140 0.000 1.248 367 A HN 0.473 nan 8.150 nan 0.000 0.424 368 L N 2.862 124.133 121.223 0.079 0.000 2.265 368 L HA 0.743 5.083 4.340 0.000 0.000 0.288 368 L C 0.357 177.216 176.870 -0.018 0.000 1.058 368 L CA 0.143 54.978 54.840 -0.009 0.000 0.809 368 L CB 0.985 43.020 42.059 -0.041 0.000 1.179 368 L HN 0.863 nan 8.230 nan 0.000 0.429 369 A N 4.576 127.348 122.820 -0.081 0.000 2.317 369 A HA 0.560 4.880 4.320 0.000 0.000 0.327 369 A C -0.698 176.658 177.584 -0.380 0.000 1.178 369 A CA -0.484 51.533 52.037 -0.033 0.000 0.817 369 A CB 0.365 19.476 19.000 0.184 0.000 1.189 369 A HN 0.785 nan 8.150 nan 0.000 0.489 370 H N 3.373 122.488 119.070 0.076 0.000 2.530 370 H HA 0.189 4.745 4.556 0.000 0.000 0.246 370 H C 0.041 175.475 175.328 0.176 0.000 1.346 370 H CA -0.053 56.014 56.048 0.031 0.000 1.424 370 H CB 0.119 29.918 29.762 0.062 0.000 1.445 370 H HN 0.889 nan 8.280 nan 0.000 0.511 371 Y N 1.465 121.746 120.300 -0.032 0.000 2.036 371 Y HA -0.129 4.421 4.550 0.000 0.000 0.273 371 Y C 1.035 176.942 175.900 0.012 0.000 1.135 371 Y CA 0.557 58.600 58.100 -0.095 0.000 1.106 371 Y CB 0.303 38.645 38.460 -0.196 0.000 0.976 371 Y HN 0.031 nan 8.280 nan 0.000 0.483 372 R N 0.657 121.223 120.500 0.110 0.000 2.310 372 R HA 0.181 4.521 4.340 0.000 0.000 0.316 372 R C -2.403 173.879 176.300 -0.030 0.000 1.004 372 R CA -1.580 54.520 56.100 0.000 0.000 0.900 372 R CB 1.132 31.333 30.300 -0.164 0.000 1.152 372 R HN 0.109 nan 8.270 nan 0.000 0.513 373 P HA -0.038 nan 4.420 nan 0.000 0.224 373 P C 0.800 178.065 177.300 -0.059 0.000 1.157 373 P CA 0.873 63.955 63.100 -0.030 0.000 0.799 373 P CB 0.397 32.087 31.700 -0.017 0.000 0.809 374 T N -0.895 113.635 114.554 -0.039 0.000 2.946 374 T HA -0.085 4.265 4.350 0.000 0.000 0.271 374 T C 1.541 176.207 174.700 -0.055 0.000 1.104 374 T CA 1.330 63.409 62.100 -0.034 0.000 1.114 374 T CB -0.648 68.221 68.868 0.002 0.000 0.867 374 T HN 0.075 nan 8.240 nan 0.000 0.513 375 A N 0.684 123.444 122.820 -0.099 0.000 2.577 375 A HA 0.585 4.905 4.320 0.000 0.000 0.280 375 A C 0.361 177.814 177.584 -0.219 0.000 1.331 375 A CA -0.376 51.580 52.037 -0.136 0.000 0.935 375 A CB -0.190 18.684 19.000 -0.209 0.000 1.082 375 A HN 0.511 nan 8.150 nan 0.000 0.525 376 I N 0.146 120.603 120.570 -0.189 0.000 2.607 376 I HA 0.465 4.635 4.170 0.000 0.000 0.290 376 I C -1.205 174.828 176.117 -0.140 0.000 1.129 376 I CA -0.554 60.604 61.300 -0.238 0.000 1.042 376 I CB 2.332 40.191 38.000 -0.236 0.000 1.242 376 I HN 0.036 nan 8.210 nan 0.000 0.421 377 I N 5.321 125.816 120.570 -0.124 0.000 2.647 377 I HA 0.489 4.659 4.170 0.000 0.000 0.295 377 I C -0.709 175.290 176.117 -0.197 0.000 1.078 377 I CA -0.681 60.561 61.300 -0.097 0.000 1.048 377 I CB 2.477 40.467 38.000 -0.015 0.000 1.239 377 I HN 0.448 nan 8.210 nan 0.000 0.421 378 K N 3.346 123.613 120.400 -0.221 0.000 2.464 378 K HA 0.840 5.160 4.320 0.000 0.000 0.253 378 K C -1.002 175.393 176.600 -0.341 0.000 0.933 378 K CA -0.458 55.614 56.287 -0.358 0.000 0.801 378 K CB 2.760 35.163 32.500 -0.162 0.000 1.271 378 K HN 0.882 nan 8.250 nan 0.000 0.430 379 G N 0.559 109.026 108.800 -0.555 0.000 2.782 379 G HA2 0.549 4.509 3.960 0.000 0.000 0.304 379 G HA3 0.549 4.509 3.960 0.000 0.000 0.304 379 G C -1.512 173.604 174.900 0.361 0.000 1.315 379 G CA -0.501 44.589 45.100 -0.016 0.000 0.791 379 G HN 0.453 nan 8.290 nan 0.000 0.519 380 T N 0.271 115.114 114.554 0.483 0.000 2.916 380 T HA 0.502 4.852 4.350 0.000 0.000 0.298 380 T C -1.320 173.628 174.700 0.414 0.000 1.031 380 T CA -0.346 62.028 62.100 0.457 0.000 0.993 380 T CB 1.571 70.597 68.868 0.264 0.000 1.045 380 T HN 0.268 nan 8.240 nan 0.000 0.454 381 F N 1.982 121.981 119.950 0.083 0.000 2.472 381 F HA 0.250 4.777 4.527 0.000 0.000 0.364 381 F C 1.371 177.192 175.800 0.035 0.000 1.090 381 F CA -0.792 57.207 58.000 -0.002 0.000 1.188 381 F CB 0.449 39.422 39.000 -0.044 0.000 1.105 381 F HN 0.443 nan 8.300 nan 0.000 0.536 382 S N 2.835 118.618 115.700 0.138 0.000 4.120 382 S HA 0.202 4.672 4.470 0.000 0.000 0.215 382 S C 0.283 174.946 174.600 0.105 0.000 1.347 382 S CA -0.263 58.002 58.200 0.109 0.000 0.889 382 S CB -0.509 62.734 63.200 0.073 0.000 1.585 382 S HN 0.543 nan 8.310 nan 0.000 0.447 383 S N 0.000 115.774 115.700 0.123 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.258 58.200 0.097 0.000 1.107 383 S CB 0.000 63.266 63.200 0.110 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517