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 2x1w_1_L DATA FIRST_RESID 123 DATA SEQUENCE SPFIASXXXX HGVVYITENK NKTVVIPcLG SISNLNVSLC ARYPEKRFVP DATA SEQUENCE DGNRISWDSK KGFTIPSYMI SYAGMVFcEA KXXXXSYQSI MYIVVVVGYR DATA SEQUENCE IYDVVLSPSH GIELSVGEKL VLNcTARTEL NVGIDFNWEY PSSKHQHKKL DATA SEQUENCE VNRDLKTQSG SEMKKFLSTL TIDGVTRSDQ GLYTcAASSG LMTKKNSTFV DATA SEQUENCE RVHE 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 123 S HA 0.000 nan 4.470 nan 0.000 0.327 123 S C 0.000 174.471 174.600 -0.215 0.000 1.055 123 S CA 0.000 58.065 58.200 -0.224 0.000 1.107 123 S CB 0.000 63.208 63.200 0.013 0.000 0.593 124 P HA 0.147 nan 4.420 nan 0.000 0.237 124 P C -0.329 176.784 177.300 -0.313 0.000 1.178 124 P CA 0.442 63.315 63.100 -0.378 0.000 0.766 124 P CB -0.055 31.305 31.700 -0.567 0.000 0.876 125 F N 0.650 120.619 119.950 0.032 0.000 2.405 125 F HA 0.311 4.837 4.527 -0.001 0.000 0.355 125 F C 1.237 177.090 175.800 0.088 0.000 1.121 125 F CA -1.400 56.665 58.000 0.108 0.000 1.112 125 F CB 0.520 39.600 39.000 0.135 0.000 1.126 125 F HN -0.287 nan 8.300 nan 0.000 0.481 126 I N 3.907 124.655 120.570 0.297 0.000 2.587 126 I HA 0.132 4.301 4.170 -0.001 0.000 0.284 126 I C 0.753 176.972 176.117 0.171 0.000 1.134 126 I CA -0.120 61.290 61.300 0.183 0.000 1.410 126 I CB 0.291 38.382 38.000 0.152 0.000 1.392 126 I HN 0.707 nan 8.210 nan 0.000 0.545 127 A N 5.496 128.384 122.820 0.113 0.000 2.280 127 A HA 0.595 4.914 4.320 -0.001 0.000 0.268 127 A C 0.143 177.761 177.584 0.057 0.000 1.111 127 A CA -0.121 51.961 52.037 0.076 0.000 0.814 127 A CB 1.084 20.112 19.000 0.047 0.000 1.093 127 A HN 0.653 nan 8.150 nan 0.000 0.498 134 G N -0.943 107.917 108.800 0.101 0.000 2.721 134 G HA2 0.595 4.554 3.960 -0.001 0.000 0.296 134 G HA3 0.595 4.554 3.960 -0.001 0.000 0.296 134 G C -1.743 173.260 174.900 0.172 0.000 1.383 134 G CA -0.397 44.769 45.100 0.110 0.000 0.788 134 G HN 0.829 nan 8.290 nan 0.000 0.500 135 V N -0.765 119.266 119.914 0.195 0.000 2.841 135 V HA 0.727 4.846 4.120 -0.001 0.000 0.310 135 V C -0.747 175.288 176.094 -0.098 0.000 1.090 135 V CA -0.795 61.470 62.300 -0.058 0.000 0.930 135 V CB 1.811 33.495 31.823 -0.232 0.000 1.014 135 V HN 0.637 nan 8.190 nan 0.000 0.425 136 V N 3.759 123.519 119.914 -0.258 0.000 2.482 136 V HA 0.479 4.598 4.120 -0.001 0.000 0.295 136 V C -1.338 174.574 176.094 -0.304 0.000 1.026 136 V CA -0.602 61.572 62.300 -0.210 0.000 0.856 136 V CB 1.609 33.360 31.823 -0.121 0.000 1.001 136 V HN 0.770 nan 8.190 nan 0.000 0.424 137 Y N 5.524 125.830 120.300 0.009 0.000 2.323 137 Y HA 0.726 5.275 4.550 -0.001 0.000 0.331 137 Y C 0.325 176.225 175.900 0.000 0.000 1.092 137 Y CA -0.731 57.373 58.100 0.006 0.000 1.150 137 Y CB 1.542 40.005 38.460 0.005 0.000 1.200 137 Y HN 0.586 nan 8.280 nan 0.000 0.472 138 I N 0.409 121.070 120.570 0.151 0.000 2.775 138 I HA 0.515 4.685 4.170 -0.001 0.000 0.295 138 I C -1.009 175.175 176.117 0.111 0.000 1.287 138 I CA -0.175 61.185 61.300 0.100 0.000 1.029 138 I CB 2.650 40.680 38.000 0.051 0.000 1.282 138 I HN 0.692 nan 8.210 nan 0.000 0.426 139 T N 3.072 117.693 114.554 0.113 0.000 3.878 139 T HA 0.117 4.466 4.350 -0.001 0.000 0.313 139 T C -0.129 174.638 174.700 0.111 0.000 0.917 139 T CA 0.941 63.097 62.100 0.092 0.000 1.190 139 T CB 0.022 68.934 68.868 0.074 0.000 1.068 139 T HN 0.896 nan 8.240 nan 0.000 0.494 140 E N 0.981 121.270 120.200 0.148 0.000 3.777 140 E HA 0.024 4.373 4.350 -0.001 0.000 0.404 140 E C 0.015 176.692 176.600 0.129 0.000 0.738 140 E CA 1.233 57.747 56.400 0.191 0.000 1.435 140 E CB -1.794 28.006 29.700 0.166 0.000 1.635 140 E HN 0.399 nan 8.360 nan 0.000 0.360 141 N N 1.557 120.323 118.700 0.111 0.000 1.147 141 N HA -0.377 4.362 4.740 -0.001 0.000 0.110 141 N C 0.026 175.588 175.510 0.087 0.000 0.748 141 N CA 2.880 55.986 53.050 0.093 0.000 0.836 141 N CB -0.515 38.014 38.487 0.070 0.000 1.055 141 N HN 0.934 nan 8.380 nan 0.000 0.639 142 K N -2.441 117.994 120.400 0.059 0.000 1.129 142 K HA -0.159 4.161 4.320 -0.001 0.000 0.768 142 K C -0.074 176.559 176.600 0.056 0.000 1.987 142 K CA 1.530 57.843 56.287 0.043 0.000 1.235 142 K CB -1.522 31.009 32.500 0.052 0.000 2.286 142 K HN 0.679 nan 8.250 nan 0.000 0.408 143 N N 0.595 119.327 118.700 0.052 0.000 2.398 143 N HA 0.024 4.763 4.740 -0.001 0.000 0.188 143 N C -0.331 175.246 175.510 0.111 0.000 1.122 143 N CA 0.363 53.470 53.050 0.094 0.000 0.866 143 N CB -0.055 38.465 38.487 0.055 0.000 0.970 143 N HN 0.341 nan 8.380 nan 0.000 0.462 144 K N 1.439 121.890 120.400 0.085 0.000 2.527 144 K HA -0.029 4.290 4.320 -0.001 0.000 0.278 144 K C 0.361 176.996 176.600 0.057 0.000 0.981 144 K CA 0.227 56.550 56.287 0.060 0.000 1.009 144 K CB 0.489 33.019 32.500 0.050 0.000 0.895 144 K HN 0.057 nan 8.250 nan 0.000 0.493 145 T N 0.008 114.580 114.554 0.028 0.000 2.902 145 T HA 0.548 4.897 4.350 -0.001 0.000 0.280 145 T C 0.000 174.700 174.700 -0.000 0.000 0.992 145 T CA -0.646 61.457 62.100 0.005 0.000 1.015 145 T CB 1.331 70.194 68.868 -0.009 0.000 1.044 145 T HN 0.445 nan 8.240 nan 0.000 0.520 146 V N -1.581 118.325 119.914 -0.013 0.000 3.040 146 V HA 0.874 4.994 4.120 -0.001 0.000 0.312 146 V C -0.815 175.271 176.094 -0.013 0.000 1.115 146 V CA -1.142 61.152 62.300 -0.011 0.000 0.998 146 V CB 1.734 33.548 31.823 -0.014 0.000 1.042 146 V HN 0.861 nan 8.190 nan 0.000 0.433 147 V N 3.161 123.063 119.914 -0.020 0.000 2.495 147 V HA 0.535 4.655 4.120 -0.001 0.000 0.298 147 V C -0.228 175.827 176.094 -0.065 0.000 1.031 147 V CA -0.355 61.931 62.300 -0.024 0.000 0.871 147 V CB 1.518 33.321 31.823 -0.034 0.000 0.988 147 V HN 0.780 nan 8.190 nan 0.000 0.432 148 I N 6.313 126.842 120.570 -0.068 0.000 2.330 148 I HA 0.324 4.493 4.170 -0.001 0.000 0.286 148 I C -2.172 173.817 176.117 -0.213 0.000 1.025 148 I CA -1.884 59.261 61.300 -0.258 0.000 1.197 148 I CB 1.823 39.663 38.000 -0.266 0.000 1.358 148 I HN 0.436 nan 8.210 nan 0.000 0.467 149 P HA 0.002 nan 4.420 nan 0.000 0.238 149 P C 0.117 177.466 177.300 0.082 0.000 1.714 149 P CA -0.262 62.811 63.100 -0.046 0.000 0.908 149 P CB -0.803 30.907 31.700 0.018 0.000 1.893 150 c N 0.056 118.739 118.600 0.139 0.000 2.262 150 c HA 0.396 4.965 4.570 -0.001 0.000 0.413 150 c C 0.618 175.039 174.090 0.553 0.000 1.019 150 c CA -1.466 55.058 56.329 0.324 0.000 1.320 150 c CB -1.972 40.659 42.510 0.200 0.000 1.657 150 c HN 0.202 nan 8.230 nan 0.000 0.510 151 L N 2.778 124.230 121.223 0.382 0.000 2.452 151 L HA 0.596 4.936 4.340 -0.001 0.000 0.267 151 L C 1.048 178.206 176.870 0.481 0.000 1.188 151 L CA 0.492 55.517 54.840 0.310 0.000 0.821 151 L CB 0.344 42.497 42.059 0.157 0.000 1.102 151 L HN 0.789 nan 8.230 nan 0.000 0.470 152 G N -0.576 108.471 108.800 0.411 0.000 2.482 152 G HA2 0.398 4.358 3.960 -0.001 0.000 0.317 152 G HA3 0.398 4.358 3.960 -0.001 0.000 0.317 152 G C 0.385 175.387 174.900 0.169 0.000 1.241 152 G CA -0.152 45.162 45.100 0.357 0.000 0.967 152 G HN 0.670 nan 8.290 nan 0.000 0.482 153 S N 0.473 116.220 115.700 0.078 0.000 2.527 153 S HA 0.193 4.662 4.470 -0.001 0.000 0.222 153 S C 0.749 175.365 174.600 0.026 0.000 0.985 153 S CA 0.128 58.349 58.200 0.035 0.000 0.921 153 S CB -0.187 63.013 63.200 -0.000 0.000 0.772 153 S HN 0.418 nan 8.310 nan 0.000 0.529 154 I N 1.703 122.299 120.570 0.042 0.000 2.389 154 I HA 0.296 4.465 4.170 -0.001 0.000 0.288 154 I C 0.728 176.934 176.117 0.148 0.000 0.999 154 I CA -0.550 60.777 61.300 0.045 0.000 1.129 154 I CB 1.982 39.967 38.000 -0.026 0.000 1.288 154 I HN 0.014 nan 8.210 nan 0.000 0.444 155 S N 3.764 119.531 115.700 0.110 0.000 2.356 155 S HA -0.151 4.318 4.470 -0.001 0.000 0.223 155 S C 1.315 176.049 174.600 0.224 0.000 1.032 155 S CA 1.659 59.939 58.200 0.133 0.000 1.005 155 S CB -0.256 62.980 63.200 0.059 0.000 0.867 155 S HN 0.847 nan 8.310 nan 0.000 0.449 156 N N 1.548 120.335 118.700 0.145 0.000 2.455 156 N HA 0.128 4.868 4.740 -0.001 0.000 0.258 156 N C -0.432 175.130 175.510 0.086 0.000 1.158 156 N CA -0.062 53.064 53.050 0.127 0.000 0.893 156 N CB -0.666 37.860 38.487 0.065 0.000 1.173 156 N HN 0.321 nan 8.380 nan 0.000 0.503 157 L N 0.520 121.795 121.223 0.086 0.000 2.455 157 L HA 0.085 4.424 4.340 -0.001 0.000 0.272 157 L C 0.439 177.201 176.870 -0.179 0.000 1.174 157 L CA -0.225 54.525 54.840 -0.150 0.000 0.869 157 L CB 0.302 42.098 42.059 -0.438 0.000 1.130 157 L HN 0.127 nan 8.230 nan 0.000 0.474 158 N N 3.027 121.647 118.700 -0.133 0.000 2.549 158 N HA 0.143 4.883 4.740 -0.001 0.000 0.267 158 N C -0.842 174.583 175.510 -0.142 0.000 1.182 158 N CA -0.013 52.986 53.050 -0.086 0.000 1.019 158 N CB 0.341 38.809 38.487 -0.031 0.000 1.380 158 N HN 0.184 nan 8.380 nan 0.000 0.505 159 V N 1.432 121.210 119.914 -0.227 0.000 2.472 159 V HA 0.552 4.671 4.120 -0.001 0.000 0.290 159 V C 0.254 176.390 176.094 0.070 0.000 1.037 159 V CA -0.640 61.511 62.300 -0.248 0.000 0.908 159 V CB 1.585 32.867 31.823 -0.901 0.000 0.985 159 V HN 0.626 nan 8.190 nan 0.000 0.454 160 S N 4.318 120.058 115.700 0.067 0.000 2.599 160 S HA 0.818 5.287 4.470 -0.001 0.000 0.287 160 S C -1.165 173.284 174.600 -0.251 0.000 1.105 160 S CA -0.807 57.437 58.200 0.073 0.000 0.899 160 S CB 2.013 65.228 63.200 0.026 0.000 1.100 160 S HN 0.551 nan 8.310 nan 0.000 0.482 161 L N 1.554 122.452 121.223 -0.541 0.000 2.296 161 L HA 0.688 5.028 4.340 -0.001 0.000 0.286 161 L C -0.710 175.900 176.870 -0.434 0.000 1.023 161 L CA -0.361 54.028 54.840 -0.752 0.000 0.812 161 L CB 1.114 42.393 42.059 -1.299 0.000 1.223 161 L HN 1.062 nan 8.230 nan 0.000 0.421 162 C N 5.171 124.096 119.300 -0.625 0.000 2.329 162 C HA 0.931 5.391 4.460 -0.001 0.000 0.329 162 C C 0.112 174.723 174.990 -0.631 0.000 1.275 162 C CA -0.241 58.357 59.018 -0.701 0.000 1.726 162 C CB -0.055 27.024 27.740 -1.102 0.000 2.291 162 C HN 1.008 nan 8.230 nan 0.000 0.514 163 A N 6.176 128.797 122.820 -0.331 0.000 2.386 163 A HA 0.988 5.308 4.320 -0.001 0.000 0.311 163 A C -0.810 176.639 177.584 -0.225 0.000 1.068 163 A CA -0.651 51.249 52.037 -0.227 0.000 0.743 163 A CB 1.015 20.003 19.000 -0.021 0.000 1.258 163 A HN 0.940 nan 8.150 nan 0.000 0.429 164 R N 0.162 120.473 120.500 -0.316 0.000 2.739 164 R HA 0.586 4.925 4.340 -0.001 0.000 0.271 164 R C -1.948 174.223 176.300 -0.215 0.000 1.010 164 R CA -0.645 55.187 56.100 -0.448 0.000 0.897 164 R CB 1.467 31.028 30.300 -1.232 0.000 1.236 164 R HN 0.652 nan 8.270 nan 0.000 0.466 165 Y N 0.825 121.155 120.300 0.050 0.000 2.509 165 Y HA 0.474 5.023 4.550 -0.001 0.000 0.341 165 Y C -1.777 174.290 175.900 0.279 0.000 1.038 165 Y CA -2.055 56.131 58.100 0.143 0.000 1.089 165 Y CB 1.275 39.787 38.460 0.086 0.000 1.241 165 Y HN 0.450 nan 8.280 nan 0.000 0.468 166 P HA 0.104 nan 4.420 nan 0.000 0.274 166 P C -1.028 176.381 177.300 0.183 0.000 1.256 166 P CA -0.487 62.800 63.100 0.311 0.000 0.795 166 P CB 0.861 32.656 31.700 0.159 0.000 1.038 167 E N 0.876 121.122 120.200 0.077 0.000 2.324 167 E HA 0.137 4.486 4.350 -0.001 0.000 0.271 167 E C -0.167 176.390 176.600 -0.072 0.000 1.028 167 E CA 0.314 56.679 56.400 -0.059 0.000 0.890 167 E CB 0.484 30.151 29.700 -0.056 0.000 1.004 167 E HN 0.280 nan 8.360 nan 0.000 0.431 168 K N 2.695 123.022 120.400 -0.121 0.000 2.426 168 K HA 0.489 4.808 4.320 -0.001 0.000 0.251 168 K C -0.582 175.742 176.600 -0.461 0.000 0.941 168 K CA -0.806 55.308 56.287 -0.287 0.000 0.808 168 K CB 2.558 34.904 32.500 -0.257 0.000 1.265 168 K HN 0.218 nan 8.250 nan 0.000 0.432 169 R N 1.838 121.956 120.500 -0.636 0.000 2.621 169 R HA 0.492 4.831 4.340 -0.001 0.000 0.292 169 R C -1.508 174.366 176.300 -0.709 0.000 0.969 169 R CA -0.568 55.210 56.100 -0.536 0.000 0.887 169 R CB 0.931 31.055 30.300 -0.293 0.000 1.180 169 R HN 0.404 nan 8.270 nan 0.000 0.450 170 F N 2.358 122.241 119.950 -0.112 0.000 2.520 170 F HA 0.506 5.032 4.527 -0.001 0.000 0.322 170 F C -0.344 175.520 175.800 0.108 0.000 1.103 170 F CA -0.862 57.133 58.000 -0.009 0.000 0.926 170 F CB 2.098 41.099 39.000 0.002 0.000 1.154 170 F HN 0.024 nan 8.300 nan 0.000 0.453 171 V N 3.055 123.170 119.914 0.335 0.000 2.680 171 V HA 0.477 4.597 4.120 -0.001 0.000 0.309 171 V C -2.284 173.968 176.094 0.265 0.000 1.052 171 V CA -2.407 60.066 62.300 0.288 0.000 0.908 171 V CB 2.092 34.001 31.823 0.144 0.000 1.001 171 V HN 0.493 nan 8.190 nan 0.000 0.431 172 P HA 0.062 nan 4.420 nan 0.000 0.262 172 P C -0.373 176.966 177.300 0.066 0.000 1.182 172 P CA 0.341 63.477 63.100 0.059 0.000 0.761 172 P CB 0.348 32.064 31.700 0.027 0.000 0.795 173 D N 1.370 121.797 120.400 0.045 0.000 2.469 173 D HA 0.164 4.803 4.640 -0.001 0.000 0.213 173 D C 1.228 177.546 176.300 0.029 0.000 1.135 173 D CA 0.107 54.136 54.000 0.049 0.000 0.834 173 D CB -0.333 40.505 40.800 0.062 0.000 1.009 173 D HN 0.512 nan 8.370 nan 0.000 0.507 174 G N -0.010 108.799 108.800 0.015 0.000 2.157 174 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.248 174 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.248 174 G C 0.521 175.422 174.900 0.003 0.000 0.979 174 G CA 0.437 45.542 45.100 0.009 0.000 0.650 174 G HN 0.566 nan 8.290 nan 0.000 0.529 175 N N -0.871 117.829 118.700 0.000 0.000 2.506 175 N HA 0.191 4.930 4.740 -0.001 0.000 0.134 175 N C 1.916 177.417 175.510 -0.014 0.000 1.826 175 N CA 0.262 53.311 53.050 -0.002 0.000 1.300 175 N CB -0.271 38.224 38.487 0.013 0.000 0.947 175 N HN -0.031 nan 8.380 nan 0.000 0.489 176 R N 0.461 120.959 120.500 -0.003 0.000 2.148 176 R HA 0.221 4.560 4.340 -0.001 0.000 0.223 176 R C 0.186 176.461 176.300 -0.043 0.000 1.088 176 R CA 0.536 56.629 56.100 -0.012 0.000 0.985 176 R CB -0.378 29.931 30.300 0.014 0.000 0.880 176 R HN 0.455 nan 8.270 nan 0.000 0.451 177 I N 1.925 122.471 120.570 -0.040 0.000 2.321 177 I HA 0.137 4.306 4.170 -0.001 0.000 0.291 177 I C 0.244 176.260 176.117 -0.170 0.000 0.998 177 I CA -0.391 60.862 61.300 -0.077 0.000 1.227 177 I CB 1.428 39.448 38.000 0.034 0.000 1.368 177 I HN -0.006 nan 8.210 nan 0.000 0.466 178 S N 4.950 120.427 115.700 -0.373 0.000 2.588 178 S HA 0.618 5.087 4.470 -0.001 0.000 0.269 178 S C -1.891 172.383 174.600 -0.543 0.000 1.157 178 S CA -0.884 57.108 58.200 -0.347 0.000 0.824 178 S CB 1.998 65.091 63.200 -0.179 0.000 1.126 178 S HN 0.659 nan 8.310 nan 0.000 0.464 179 W N 1.314 122.347 121.300 -0.444 0.000 2.998 179 W HA 0.682 5.341 4.660 -0.001 0.000 0.335 179 W C -1.974 174.483 176.519 -0.103 0.000 1.110 179 W CA -0.196 56.980 57.345 -0.281 0.000 1.230 179 W CB 1.751 31.145 29.460 -0.109 0.000 1.405 179 W HN 0.956 nan 8.180 nan 0.000 0.493 180 D N 2.040 121.872 120.400 -0.947 0.000 2.757 180 D HA 0.225 4.865 4.640 -0.001 0.000 0.249 180 D C 0.981 176.462 176.300 -1.364 0.000 1.168 180 D CA -0.095 53.389 54.000 -0.860 0.000 0.870 180 D CB 2.134 42.670 40.800 -0.439 0.000 1.411 180 D HN 0.273 nan 8.370 nan 0.000 0.525 181 S N 3.278 118.242 115.700 -1.228 0.000 2.420 181 S HA -0.232 4.238 4.470 -0.001 0.000 0.237 181 S C 1.319 175.691 174.600 -0.379 0.000 1.023 181 S CA 0.927 58.639 58.200 -0.814 0.000 0.991 181 S CB -0.139 62.938 63.200 -0.204 0.000 0.792 181 S HN 0.533 nan 8.310 nan 0.000 0.488 182 K N 0.695 120.899 120.400 -0.327 0.000 2.242 182 K HA 0.206 4.525 4.320 -0.001 0.000 0.200 182 K C 2.183 178.679 176.600 -0.174 0.000 1.050 182 K CA 0.578 56.756 56.287 -0.182 0.000 0.981 182 K CB 0.064 32.484 32.500 -0.133 0.000 0.795 182 K HN 0.333 nan 8.250 nan 0.000 0.477 183 K N -0.198 120.050 120.400 -0.252 0.000 2.172 183 K HA 0.137 4.457 4.320 -0.001 0.000 0.203 183 K C 0.797 177.286 176.600 -0.184 0.000 1.040 183 K CA 0.708 56.880 56.287 -0.191 0.000 0.974 183 K CB 0.659 33.046 32.500 -0.189 0.000 0.857 183 K HN 0.234 nan 8.250 nan 0.000 0.464 184 G N 0.534 109.135 108.800 -0.332 0.000 2.298 184 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.309 184 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.309 184 G C -1.761 173.080 174.900 -0.099 0.000 1.279 184 G CA -0.914 44.083 45.100 -0.171 0.000 1.042 184 G HN 0.078 nan 8.290 nan 0.000 0.480 185 F N 1.840 121.865 119.950 0.124 0.000 2.404 185 F HA 0.672 5.198 4.527 -0.001 0.000 0.345 185 F C 0.630 176.446 175.800 0.027 0.000 1.110 185 F CA 0.188 58.315 58.000 0.210 0.000 1.130 185 F CB 1.760 40.914 39.000 0.257 0.000 1.129 185 F HN 0.452 nan 8.300 nan 0.000 0.500 186 T N 7.482 121.962 114.554 -0.123 0.000 2.829 186 T HA 0.633 4.982 4.350 -0.001 0.000 0.280 186 T C -1.045 173.643 174.700 -0.019 0.000 0.999 186 T CA -0.536 61.536 62.100 -0.045 0.000 0.983 186 T CB 1.229 70.030 68.868 -0.111 0.000 0.968 186 T HN 0.595 nan 8.240 nan 0.000 0.446 187 I N 3.093 123.682 120.570 0.032 0.000 2.842 187 I HA 0.407 4.576 4.170 -0.001 0.000 0.297 187 I C -2.825 173.231 176.117 -0.101 0.000 1.380 187 I CA -3.061 58.224 61.300 -0.024 0.000 1.018 187 I CB 2.863 40.867 38.000 0.007 0.000 1.311 187 I HN 0.358 nan 8.210 nan 0.000 0.439 188 P HA 0.059 nan 4.420 nan 0.000 0.262 188 P C 0.471 177.625 177.300 -0.243 0.000 1.199 188 P CA 0.133 63.150 63.100 -0.139 0.000 0.763 188 P CB 0.635 32.242 31.700 -0.154 0.000 0.790 189 S N 3.155 118.808 115.700 -0.078 0.000 2.419 189 S HA -0.257 4.213 4.470 -0.001 0.000 0.233 189 S C 1.757 176.325 174.600 -0.053 0.000 1.016 189 S CA 1.136 59.297 58.200 -0.065 0.000 0.974 189 S CB -1.524 61.685 63.200 0.014 0.000 0.786 189 S HN 0.585 nan 8.310 nan 0.000 0.492 190 Y N 0.989 121.283 120.300 -0.010 0.000 2.483 190 Y HA 0.201 4.750 4.550 -0.001 0.000 0.291 190 Y C 1.941 177.855 175.900 0.023 0.000 1.143 190 Y CA 0.510 58.620 58.100 0.017 0.000 1.289 190 Y CB -0.724 37.747 38.460 0.018 0.000 0.983 190 Y HN 0.180 nan 8.280 nan 0.000 0.556 191 M N 0.540 119.722 119.600 -0.696 0.000 2.419 191 M HA 0.092 4.572 4.480 -0.001 0.000 0.264 191 M C 1.328 177.536 176.300 -0.154 0.000 1.082 191 M CA 1.346 56.310 55.300 -0.560 0.000 1.119 191 M CB 0.009 32.036 32.600 -0.956 0.000 1.398 191 M HN 0.581 nan 8.290 nan 0.000 0.453 192 I N -3.653 116.837 120.570 -0.133 0.000 4.147 192 I HA 0.241 4.411 4.170 -0.001 0.000 0.329 192 I C 1.638 177.698 176.117 -0.095 0.000 1.424 192 I CA -0.105 61.158 61.300 -0.062 0.000 1.127 192 I CB 0.068 37.956 38.000 -0.187 0.000 1.128 192 I HN -0.002 nan 8.210 nan 0.000 0.417 193 S N 0.975 116.697 115.700 0.037 0.000 2.515 193 S HA -0.180 4.289 4.470 -0.001 0.000 0.231 193 S C 1.891 176.521 174.600 0.050 0.000 0.987 193 S CA 0.888 59.109 58.200 0.034 0.000 0.936 193 S CB -0.959 62.296 63.200 0.091 0.000 0.766 193 S HN 0.795 nan 8.310 nan 0.000 0.528 194 Y N 1.531 121.853 120.300 0.036 0.000 2.475 194 Y HA 0.606 5.156 4.550 -0.001 0.000 0.289 194 Y C 0.930 176.856 175.900 0.042 0.000 1.121 194 Y CA -0.567 57.561 58.100 0.047 0.000 1.257 194 Y CB -0.687 37.808 38.460 0.059 0.000 1.026 194 Y HN 0.358 nan 8.280 nan 0.000 0.555 195 A N 1.143 123.374 122.820 -0.981 0.000 2.322 195 A HA 0.529 4.848 4.320 -0.001 0.000 0.269 195 A C 1.639 179.027 177.584 -0.326 0.000 1.094 195 A CA 0.033 51.532 52.037 -0.896 0.000 0.807 195 A CB 0.337 18.760 19.000 -0.961 0.000 1.047 195 A HN 0.558 nan 8.150 nan 0.000 0.487 196 G N 0.471 109.162 108.800 -0.182 0.000 2.411 196 G HA2 0.297 4.256 3.960 -0.001 0.000 0.213 196 G HA3 0.297 4.256 3.960 -0.001 0.000 0.213 196 G C 0.534 175.387 174.900 -0.077 0.000 1.166 196 G CA 1.113 46.171 45.100 -0.070 0.000 0.802 196 G HN 0.949 nan 8.290 nan 0.000 0.533 197 M N -0.714 118.829 119.600 -0.095 0.000 2.578 197 M HA 0.683 5.163 4.480 -0.001 0.000 0.276 197 M C -1.331 174.922 176.300 -0.078 0.000 1.245 197 M CA -1.178 54.094 55.300 -0.047 0.000 0.871 197 M CB 2.661 35.275 32.600 0.023 0.000 1.722 197 M HN 0.072 nan 8.290 nan 0.000 0.473 198 V N -0.168 119.738 119.914 -0.013 0.000 3.040 198 V HA 0.993 5.112 4.120 -0.001 0.000 0.312 198 V C -1.339 174.814 176.094 0.097 0.000 1.115 198 V CA -0.642 61.601 62.300 -0.096 0.000 0.998 198 V CB 2.080 33.810 31.823 -0.156 0.000 1.042 198 V HN 1.116 nan 8.190 nan 0.000 0.433 199 F N -0.191 119.719 119.950 -0.068 0.000 2.641 199 F HA 0.855 5.381 4.527 -0.001 0.000 0.308 199 F C -0.427 175.276 175.800 -0.162 0.000 1.105 199 F CA -1.006 56.965 58.000 -0.048 0.000 0.964 199 F CB 0.312 39.275 39.000 -0.063 0.000 1.294 199 F HN 0.693 nan 8.300 nan 0.000 0.442 200 c N 1.413 119.996 118.600 -0.028 0.000 2.520 200 c HA 0.655 5.224 4.570 -0.001 0.000 0.376 200 c C -0.071 174.029 174.090 0.016 0.000 1.268 200 c CA -0.260 55.970 56.329 -0.164 0.000 2.414 200 c CB 0.728 43.097 42.510 -0.234 0.000 2.521 200 c HN 0.901 nan 8.230 nan 0.000 0.618 201 E N 0.446 120.735 120.200 0.149 0.000 2.307 201 E HA 0.591 4.940 4.350 -0.001 0.000 0.280 201 E C -1.190 175.553 176.600 0.239 0.000 0.900 201 E CA -0.164 56.412 56.400 0.294 0.000 0.790 201 E CB 1.446 31.267 29.700 0.201 0.000 1.261 201 E HN 0.908 nan 8.360 nan 0.000 0.405 202 A N 3.713 126.694 122.820 0.269 0.000 2.485 202 A HA 0.860 5.179 4.320 -0.001 0.000 0.292 202 A C -1.246 176.388 177.584 0.084 0.000 1.147 202 A CA -0.687 51.377 52.037 0.045 0.000 0.750 202 A CB 2.084 20.961 19.000 -0.205 0.000 1.331 202 A HN 0.428 nan 8.150 nan 0.000 0.419 209 Y N 2.956 123.300 120.300 0.073 0.000 2.499 209 Y HA 0.634 5.184 4.550 -0.001 0.000 0.347 209 Y C 0.075 176.145 175.900 0.283 0.000 0.987 209 Y CA -0.712 57.465 58.100 0.129 0.000 1.044 209 Y CB 1.977 40.486 38.460 0.081 0.000 1.245 209 Y HN 0.730 nan 8.280 nan 0.000 0.461 210 Q N 0.506 120.537 119.800 0.384 0.000 2.397 210 Q HA 0.695 5.035 4.340 -0.001 0.000 0.275 210 Q C -0.880 175.170 176.000 0.083 0.000 1.090 210 Q CA -1.111 54.840 55.803 0.247 0.000 0.809 210 Q CB 2.272 30.998 28.738 -0.020 0.000 1.362 210 Q HN 0.694 nan 8.270 nan 0.000 0.431 211 S N 2.315 117.833 115.700 -0.304 0.000 2.626 211 S HA 0.371 4.841 4.470 -0.001 0.000 0.257 211 S C 0.858 175.361 174.600 -0.162 0.000 1.288 211 S CA -0.701 57.276 58.200 -0.372 0.000 0.980 211 S CB -0.055 62.803 63.200 -0.569 0.000 0.975 211 S HN 0.728 nan 8.310 nan 0.000 0.577 212 I N -1.435 119.037 120.570 -0.163 0.000 3.060 212 I HA 0.221 4.391 4.170 -0.001 0.000 0.285 212 I C 0.583 176.519 176.117 -0.301 0.000 1.190 212 I CA -0.744 60.407 61.300 -0.249 0.000 1.363 212 I CB 0.226 38.025 38.000 -0.335 0.000 1.396 212 I HN 0.699 nan 8.210 nan 0.000 0.607 213 M N 3.853 123.301 119.600 -0.252 0.000 2.200 213 M HA 0.276 4.755 4.480 -0.001 0.000 0.355 213 M C -1.738 174.410 176.300 -0.253 0.000 1.283 213 M CA -0.098 55.123 55.300 -0.131 0.000 1.124 213 M CB 0.325 32.884 32.600 -0.069 0.000 1.625 213 M HN 0.583 nan 8.290 nan 0.000 0.463 214 Y N 5.290 125.608 120.300 0.029 0.000 2.331 214 Y HA 0.419 4.968 4.550 -0.001 0.000 0.338 214 Y C 0.005 175.868 175.900 -0.060 0.000 0.976 214 Y CA -0.553 57.540 58.100 -0.013 0.000 1.137 214 Y CB 0.916 39.358 38.460 -0.030 0.000 1.172 214 Y HN 0.526 nan 8.280 nan 0.000 0.478 215 I N 4.473 125.047 120.570 0.008 0.000 2.416 215 I HA 0.115 4.284 4.170 -0.001 0.000 0.288 215 I C -0.418 175.635 176.117 -0.106 0.000 1.051 215 I CA -0.525 60.730 61.300 -0.075 0.000 1.375 215 I CB 0.547 38.455 38.000 -0.154 0.000 1.407 215 I HN 0.260 nan 8.210 nan 0.000 0.516 216 V N 7.966 127.821 119.914 -0.099 0.000 2.432 216 V HA 0.165 4.285 4.120 -0.001 0.000 0.271 216 V C 0.180 176.207 176.094 -0.111 0.000 1.046 216 V CA -0.386 61.843 62.300 -0.119 0.000 0.945 216 V CB 1.248 32.999 31.823 -0.121 0.000 0.992 216 V HN 0.400 nan 8.190 nan 0.000 0.471 217 V N 6.075 125.908 119.914 -0.134 0.000 2.378 217 V HA 0.341 4.460 4.120 -0.001 0.000 0.288 217 V C -0.036 176.087 176.094 0.048 0.000 1.016 217 V CA -0.678 61.596 62.300 -0.044 0.000 0.840 217 V CB 1.802 33.595 31.823 -0.049 0.000 0.994 217 V HN 0.586 nan 8.190 nan 0.000 0.431 218 V N 6.174 126.122 119.914 0.056 0.000 2.432 218 V HA 0.282 4.402 4.120 -0.001 0.000 0.271 218 V C 0.170 176.328 176.094 0.107 0.000 1.046 218 V CA -0.315 62.033 62.300 0.081 0.000 0.945 218 V CB 1.528 33.389 31.823 0.063 0.000 0.992 218 V HN 0.743 nan 8.190 nan 0.000 0.471 219 V N 2.803 122.796 119.914 0.132 0.000 2.334 219 V HA 0.840 4.959 4.120 -0.001 0.000 0.281 219 V C 0.575 176.747 176.094 0.130 0.000 1.016 219 V CA -0.484 61.891 62.300 0.126 0.000 0.832 219 V CB 0.928 32.828 31.823 0.128 0.000 0.999 219 V HN 0.779 nan 8.190 nan 0.000 0.439 220 G N 3.765 112.614 108.800 0.083 0.000 2.415 220 G HA2 0.428 4.387 3.960 -0.001 0.000 0.269 220 G HA3 0.428 4.387 3.960 -0.001 0.000 0.269 220 G C -0.233 174.696 174.900 0.049 0.000 1.209 220 G CA 0.133 45.252 45.100 0.032 0.000 0.835 220 G HN 1.278 nan 8.290 nan 0.000 0.534 221 Y N 0.080 120.341 120.300 -0.065 0.000 2.494 221 Y HA 0.432 4.981 4.550 -0.001 0.000 0.271 221 Y C 1.230 177.050 175.900 -0.132 0.000 1.113 221 Y CA -0.843 57.200 58.100 -0.095 0.000 1.240 221 Y CB 0.259 38.673 38.460 -0.077 0.000 1.268 221 Y HN 0.294 nan 8.280 nan 0.000 0.510 222 R N 2.619 122.596 120.500 -0.870 0.000 2.446 222 R HA 0.256 4.595 4.340 -0.001 0.000 0.314 222 R C -0.882 175.101 176.300 -0.528 0.000 1.003 222 R CA 0.263 55.962 56.100 -0.669 0.000 1.018 222 R CB 0.235 30.109 30.300 -0.710 0.000 0.945 222 R HN 0.348 nan 8.270 nan 0.000 0.419 223 I N 4.603 124.973 120.570 -0.332 0.000 2.330 223 I HA 0.068 4.237 4.170 -0.001 0.000 0.289 223 I C 0.339 176.344 176.117 -0.187 0.000 1.001 223 I CA -0.535 60.593 61.300 -0.287 0.000 1.193 223 I CB 0.951 38.855 38.000 -0.159 0.000 1.345 223 I HN 0.592 nan 8.210 nan 0.000 0.461 224 Y N 3.519 123.809 120.300 -0.017 0.000 2.153 224 Y HA -0.093 4.457 4.550 -0.001 0.000 0.289 224 Y C 0.819 176.720 175.900 0.002 0.000 1.127 224 Y CA 0.386 58.481 58.100 -0.008 0.000 1.131 224 Y CB -0.241 38.218 38.460 -0.002 0.000 0.995 224 Y HN 0.597 nan 8.280 nan 0.000 0.505 225 D N -2.464 118.034 120.400 0.165 0.000 2.654 225 D HA 0.409 5.048 4.640 -0.001 0.000 0.231 225 D C -1.611 174.735 176.300 0.077 0.000 1.239 225 D CA -0.679 53.381 54.000 0.099 0.000 0.790 225 D CB 1.738 42.596 40.800 0.098 0.000 1.480 225 D HN -0.184 nan 8.370 nan 0.000 0.442 226 V N 0.847 120.792 119.914 0.052 0.000 2.349 226 V HA 0.517 4.636 4.120 -0.001 0.000 0.284 226 V C -0.443 175.679 176.094 0.048 0.000 1.014 226 V CA -0.635 61.695 62.300 0.051 0.000 0.826 226 V CB 1.406 33.233 31.823 0.007 0.000 1.009 226 V HN 0.573 nan 8.190 nan 0.000 0.431 227 V N 6.282 126.237 119.914 0.069 0.000 2.604 227 V HA 0.536 4.656 4.120 -0.001 0.000 0.305 227 V C -0.168 175.965 176.094 0.066 0.000 1.043 227 V CA -0.646 61.692 62.300 0.063 0.000 0.888 227 V CB 2.197 34.062 31.823 0.070 0.000 0.995 227 V HN 0.630 nan 8.190 nan 0.000 0.429 228 L N 3.024 124.286 121.223 0.066 0.000 2.343 228 L HA 0.711 5.050 4.340 -0.001 0.000 0.275 228 L C 0.162 177.081 176.870 0.082 0.000 1.056 228 L CA -0.033 54.857 54.840 0.084 0.000 0.804 228 L CB 1.838 43.953 42.059 0.093 0.000 1.203 228 L HN 0.711 nan 8.230 nan 0.000 0.440 229 S N 3.186 118.933 115.700 0.079 0.000 2.736 229 S HA 0.549 5.018 4.470 -0.001 0.000 0.285 229 S C -2.696 171.923 174.600 0.032 0.000 1.163 229 S CA -1.254 56.977 58.200 0.051 0.000 1.025 229 S CB 1.733 64.961 63.200 0.046 0.000 1.030 229 S HN 0.197 nan 8.310 nan 0.000 0.486 230 P HA 0.148 nan 4.420 nan 0.000 0.269 230 P C 0.647 177.964 177.300 0.029 0.000 1.215 230 P CA -0.237 62.857 63.100 -0.010 0.000 0.780 230 P CB 0.626 32.290 31.700 -0.060 0.000 0.898 231 S N 0.396 116.132 115.700 0.059 0.000 2.458 231 S HA 0.000 4.470 4.470 -0.001 0.000 0.223 231 S C 0.737 175.458 174.600 0.201 0.000 1.019 231 S CA 0.530 58.812 58.200 0.138 0.000 0.937 231 S CB -0.692 62.620 63.200 0.188 0.000 0.788 231 S HN 0.744 nan 8.310 nan 0.000 0.511 232 H N -2.456 116.649 119.070 0.058 0.000 2.918 232 H HA 0.453 5.009 4.556 -0.001 0.000 0.303 232 H C 0.609 175.976 175.328 0.066 0.000 1.380 232 H CA -0.349 55.741 56.048 0.071 0.000 1.134 232 H CB 0.701 30.501 29.762 0.063 0.000 1.842 232 H HN 0.533 nan 8.280 nan 0.000 0.533 233 G N 0.681 109.530 108.800 0.082 0.000 2.258 233 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.274 233 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.274 233 G C 0.176 175.060 174.900 -0.027 0.000 1.021 233 G CA 0.526 45.637 45.100 0.018 0.000 0.798 233 G HN 0.630 nan 8.290 nan 0.000 0.507 234 I N 0.207 120.776 120.570 -0.001 0.000 2.533 234 I HA 0.323 4.492 4.170 -0.001 0.000 0.284 234 I C 0.596 176.727 176.117 0.024 0.000 1.109 234 I CA 0.421 61.710 61.300 -0.017 0.000 1.412 234 I CB 1.030 39.004 38.000 -0.044 0.000 1.396 234 I HN 0.237 nan 8.210 nan 0.000 0.543 235 E N 7.344 127.550 120.200 0.009 0.000 2.265 235 E HA 0.580 4.929 4.350 -0.001 0.000 0.262 235 E C -1.579 174.982 176.600 -0.065 0.000 0.889 235 E CA -0.518 55.897 56.400 0.025 0.000 0.789 235 E CB 1.381 31.161 29.700 0.134 0.000 1.221 235 E HN 0.483 nan 8.360 nan 0.000 0.414 236 L N 2.347 123.454 121.223 -0.194 0.000 2.341 236 L HA 0.585 4.924 4.340 -0.001 0.000 0.267 236 L C -0.054 176.538 176.870 -0.463 0.000 1.009 236 L CA -1.030 53.669 54.840 -0.236 0.000 0.819 236 L CB 2.097 44.062 42.059 -0.157 0.000 1.323 236 L HN 0.536 nan 8.230 nan 0.000 0.425 237 S N 0.299 115.809 115.700 -0.316 0.000 2.651 237 S HA 0.576 5.045 4.470 -0.001 0.000 0.291 237 S C -0.177 174.345 174.600 -0.129 0.000 1.141 237 S CA -0.842 57.205 58.200 -0.254 0.000 1.027 237 S CB 1.779 64.948 63.200 -0.051 0.000 1.043 237 S HN 0.255 nan 8.310 nan 0.000 0.530 238 V N 2.391 122.260 119.914 -0.076 0.000 2.584 238 V HA 0.389 4.508 4.120 -0.001 0.000 0.303 238 V C 1.708 177.773 176.094 -0.050 0.000 1.035 238 V CA 1.671 63.940 62.300 -0.051 0.000 1.172 238 V CB -0.415 31.395 31.823 -0.021 0.000 0.896 238 V HN 1.542 nan 8.190 nan 0.000 0.486 239 G N 3.243 112.007 108.800 -0.060 0.000 2.213 239 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.226 239 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.226 239 G C 0.115 174.970 174.900 -0.076 0.000 0.992 239 G CA 0.130 45.190 45.100 -0.067 0.000 0.632 239 G HN 0.652 nan 8.290 nan 0.000 0.511 240 E N 0.366 120.520 120.200 -0.075 0.000 2.391 240 E HA 0.427 4.777 4.350 -0.001 0.000 0.255 240 E C 0.166 176.715 176.600 -0.085 0.000 1.187 240 E CA -0.271 56.084 56.400 -0.075 0.000 0.941 240 E CB 0.736 30.390 29.700 -0.076 0.000 1.010 240 E HN 0.241 nan 8.360 nan 0.000 0.458 241 K N 1.539 121.891 120.400 -0.080 0.000 2.211 241 K HA 0.233 4.553 4.320 -0.001 0.000 0.275 241 K C -1.175 175.371 176.600 -0.090 0.000 1.024 241 K CA -0.604 55.633 56.287 -0.084 0.000 0.887 241 K CB 0.620 33.076 32.500 -0.073 0.000 1.084 241 K HN 0.189 nan 8.250 nan 0.000 0.463 242 L N 5.490 126.651 121.223 -0.103 0.000 2.275 242 L HA 0.389 4.729 4.340 -0.001 0.000 0.288 242 L C -1.446 175.349 176.870 -0.124 0.000 1.046 242 L CA -0.276 54.486 54.840 -0.129 0.000 0.805 242 L CB 1.520 43.478 42.059 -0.168 0.000 1.193 242 L HN 0.353 nan 8.230 nan 0.000 0.426 243 V N 6.540 126.386 119.914 -0.114 0.000 2.483 243 V HA 0.510 4.630 4.120 -0.001 0.000 0.297 243 V C -1.009 175.031 176.094 -0.090 0.000 1.027 243 V CA -0.533 61.708 62.300 -0.099 0.000 0.855 243 V CB 1.644 33.427 31.823 -0.068 0.000 0.995 243 V HN 0.624 nan 8.190 nan 0.000 0.424 244 L N 5.488 126.656 121.223 -0.092 0.000 2.406 244 L HA 0.652 4.991 4.340 -0.001 0.000 0.270 244 L C -0.623 176.289 176.870 0.069 0.000 0.982 244 L CA -0.193 54.633 54.840 -0.024 0.000 0.843 244 L CB 1.826 43.850 42.059 -0.059 0.000 1.225 244 L HN 0.535 nan 8.230 nan 0.000 0.412 245 N N 3.346 122.102 118.700 0.093 0.000 2.455 245 N HA 0.347 5.087 4.740 -0.001 0.000 0.280 245 N C -0.964 174.648 175.510 0.170 0.000 1.055 245 N CA -0.189 52.929 53.050 0.112 0.000 0.961 245 N CB 1.684 40.209 38.487 0.062 0.000 1.121 245 N HN 0.611 nan 8.380 nan 0.000 0.476 246 c N 2.628 121.335 118.600 0.177 0.000 2.281 246 c HA 0.561 5.131 4.570 -0.001 0.000 0.323 246 c C -0.133 174.017 174.090 0.100 0.000 1.270 246 c CA -0.216 56.170 56.329 0.095 0.000 1.559 246 c CB -0.865 41.614 42.510 -0.051 0.000 2.239 246 c HN 0.639 nan 8.230 nan 0.000 0.488 247 T N 4.902 119.543 114.554 0.145 0.000 2.823 247 T HA 0.712 5.061 4.350 -0.001 0.000 0.279 247 T C -0.245 174.598 174.700 0.240 0.000 0.998 247 T CA -0.238 61.982 62.100 0.200 0.000 0.994 247 T CB 1.483 70.433 68.868 0.138 0.000 0.960 247 T HN 0.977 nan 8.240 nan 0.000 0.448 248 A N 3.634 126.652 122.820 0.331 0.000 2.311 248 A HA 0.697 5.017 4.320 -0.001 0.000 0.306 248 A C -0.164 177.575 177.584 0.259 0.000 1.189 248 A CA -0.844 51.339 52.037 0.243 0.000 0.791 248 A CB 0.691 19.778 19.000 0.145 0.000 1.172 248 A HN 0.788 nan 8.150 nan 0.000 0.481 249 R N 1.342 121.951 120.500 0.182 0.000 2.265 249 R HA 0.621 4.961 4.340 -0.001 0.000 0.319 249 R C 0.230 176.586 176.300 0.093 0.000 1.006 249 R CA 0.136 56.352 56.100 0.194 0.000 0.880 249 R CB 1.603 32.042 30.300 0.232 0.000 1.077 249 R HN 0.864 nan 8.270 nan 0.000 0.454 250 T N -1.373 113.201 114.554 0.032 0.000 2.804 250 T HA 0.336 4.685 4.350 -0.001 0.000 0.290 250 T C -0.096 174.414 174.700 -0.316 0.000 1.099 250 T CA -1.135 60.790 62.100 -0.292 0.000 1.011 250 T CB 1.337 70.157 68.868 -0.080 0.000 1.291 250 T HN 0.605 nan 8.240 nan 0.000 0.523 251 E N 0.615 120.530 120.200 -0.476 0.000 2.620 251 E HA 0.474 4.824 4.350 -0.001 0.000 0.255 251 E C -0.257 176.317 176.600 -0.042 0.000 1.346 251 E CA -1.016 55.279 56.400 -0.174 0.000 1.013 251 E CB 0.391 29.957 29.700 -0.223 0.000 1.131 251 E HN 0.567 nan 8.360 nan 0.000 0.608 252 L N 0.673 121.897 121.223 0.002 0.000 2.453 252 L HA 0.098 4.437 4.340 -0.001 0.000 0.261 252 L C 0.293 177.177 176.870 0.024 0.000 1.179 252 L CA -0.455 54.401 54.840 0.026 0.000 0.813 252 L CB -0.090 41.990 42.059 0.035 0.000 1.110 252 L HN 0.708 nan 8.230 nan 0.000 0.466 253 N N -0.902 117.828 118.700 0.051 0.000 2.782 253 N HA -0.152 4.587 4.740 -0.001 0.000 0.251 253 N C -0.656 174.889 175.510 0.058 0.000 1.101 253 N CA 0.385 53.470 53.050 0.058 0.000 0.764 253 N CB -1.367 37.152 38.487 0.053 0.000 1.122 253 N HN 0.246 nan 8.380 nan 0.000 0.561 254 V N 0.291 120.249 119.914 0.073 0.000 2.481 254 V HA 0.721 4.841 4.120 -0.001 0.000 0.286 254 V C 1.178 177.320 176.094 0.080 0.000 1.042 254 V CA -0.125 62.200 62.300 0.041 0.000 0.928 254 V CB 1.724 33.552 31.823 0.008 0.000 0.986 254 V HN 0.294 nan 8.190 nan 0.000 0.462 255 G N 4.636 113.400 108.800 -0.060 0.000 2.420 255 G HA2 0.691 4.651 3.960 -0.001 0.000 0.331 255 G HA3 0.691 4.651 3.960 -0.001 0.000 0.331 255 G C -1.113 173.517 174.900 -0.451 0.000 1.168 255 G CA -0.487 44.518 45.100 -0.158 0.000 0.936 255 G HN 0.420 nan 8.290 nan 0.000 0.479 256 I N 1.580 121.704 120.570 -0.743 0.000 2.436 256 I HA 0.272 4.442 4.170 -0.001 0.000 0.289 256 I C -1.135 174.652 176.117 -0.550 0.000 1.010 256 I CA -0.930 59.865 61.300 -0.843 0.000 1.098 256 I CB 1.778 38.909 38.000 -1.448 0.000 1.266 256 I HN 0.404 nan 8.210 nan 0.000 0.434 257 D N 5.954 126.099 120.400 -0.424 0.000 2.274 257 D HA 0.388 5.028 4.640 -0.001 0.000 0.239 257 D C -0.892 175.220 176.300 -0.313 0.000 1.104 257 D CA -0.033 53.816 54.000 -0.251 0.000 0.840 257 D CB 0.633 41.350 40.800 -0.138 0.000 1.100 257 D HN 0.106 nan 8.370 nan 0.000 0.477 258 F N 2.821 122.744 119.950 -0.045 0.000 2.396 258 F HA 0.384 4.911 4.527 -0.000 0.000 0.343 258 F C 0.821 176.618 175.800 -0.005 0.000 1.104 258 F CA -0.424 57.553 58.000 -0.039 0.000 1.161 258 F CB 0.963 40.004 39.000 0.069 0.000 1.146 258 F HN 0.173 nan 8.300 nan 0.000 0.522 259 N N 3.499 122.264 118.700 0.108 0.000 2.430 259 N HA 0.165 4.904 4.740 -0.001 0.000 0.290 259 N C -1.614 173.873 175.510 -0.038 0.000 1.063 259 N CA -0.556 52.539 53.050 0.074 0.000 0.883 259 N CB 1.620 40.114 38.487 0.012 0.000 1.465 259 N HN 0.515 nan 8.380 nan 0.000 0.493 260 W N 0.884 122.132 121.300 -0.085 0.000 2.516 260 W HA 0.402 5.061 4.660 -0.001 0.000 0.343 260 W C 0.399 176.655 176.519 -0.437 0.000 1.094 260 W CA -0.430 56.745 57.345 -0.282 0.000 1.250 260 W CB 1.222 30.416 29.460 -0.444 0.000 1.308 260 W HN 0.200 nan 8.180 nan 0.000 0.588 261 E N 1.603 121.668 120.200 -0.226 0.000 2.224 261 E HA 0.322 4.672 4.350 -0.001 0.000 0.265 261 E C -1.325 175.021 176.600 -0.424 0.000 0.878 261 E CA -0.837 55.398 56.400 -0.275 0.000 0.759 261 E CB 1.714 31.345 29.700 -0.116 0.000 1.164 261 E HN 0.293 nan 8.360 nan 0.000 0.414 262 Y N 1.240 121.484 120.300 -0.094 0.000 2.618 262 Y HA 0.300 4.850 4.550 -0.001 0.000 0.326 262 Y C -1.448 174.228 175.900 -0.374 0.000 1.168 262 Y CA -2.078 55.793 58.100 -0.381 0.000 1.269 262 Y CB 0.028 38.338 38.460 -0.249 0.000 1.388 262 Y HN 0.405 nan 8.280 nan 0.000 0.528 263 P HA 0.013 nan 4.420 nan 0.000 0.219 263 P C 0.078 177.340 177.300 -0.064 0.000 1.154 263 P CA 0.871 63.854 63.100 -0.195 0.000 0.826 263 P CB 0.423 31.985 31.700 -0.230 0.000 0.795 264 S N -1.378 114.303 115.700 -0.033 0.000 2.681 264 S HA 0.346 4.816 4.470 -0.001 0.000 0.299 264 S C 1.308 175.933 174.600 0.042 0.000 1.113 264 S CA -0.102 58.099 58.200 0.002 0.000 1.013 264 S CB 0.797 63.990 63.200 -0.011 0.000 1.076 264 S HN 0.055 nan 8.310 nan 0.000 0.534 265 S N 1.724 117.450 115.700 0.044 0.000 2.478 265 S HA 0.185 4.655 4.470 -0.001 0.000 0.222 265 S C 0.145 174.794 174.600 0.081 0.000 1.008 265 S CA 0.044 58.292 58.200 0.080 0.000 0.928 265 S CB -0.223 63.016 63.200 0.065 0.000 0.781 265 S HN 0.569 nan 8.310 nan 0.000 0.518 266 K N 4.318 124.720 120.400 0.004 0.000 2.382 266 K HA 0.049 4.368 4.320 -0.001 0.000 0.286 266 K C -0.091 176.453 176.600 -0.094 0.000 1.062 266 K CA 0.185 56.423 56.287 -0.082 0.000 1.000 266 K CB -0.369 32.084 32.500 -0.080 0.000 0.954 266 K HN 0.668 nan 8.250 nan 0.000 0.470 267 H N 1.342 120.332 119.070 -0.134 0.000 2.746 267 H HA 0.234 4.790 4.556 -0.001 0.000 0.269 267 H C -0.619 174.614 175.328 -0.159 0.000 1.248 267 H CA -0.899 55.019 56.048 -0.217 0.000 1.258 267 H CB 0.655 30.233 29.762 -0.306 0.000 1.441 267 H HN 0.286 nan 8.280 nan 0.000 0.508 268 Q N 2.785 122.522 119.800 -0.105 0.000 2.349 268 Q HA 0.120 4.460 4.340 -0.001 0.000 0.254 268 Q C -0.489 175.539 176.000 0.048 0.000 0.980 268 Q CA -0.080 55.685 55.803 -0.064 0.000 0.924 268 Q CB -0.181 28.554 28.738 -0.005 0.000 1.209 268 Q HN 0.839 nan 8.270 nan 0.000 0.445 269 H N 1.424 120.454 119.070 -0.068 0.000 2.936 269 H HA -0.169 4.386 4.556 -0.001 0.000 0.276 269 H C -0.883 174.406 175.328 -0.065 0.000 1.216 269 H CA 1.245 57.260 56.048 -0.056 0.000 1.132 269 H CB -0.683 29.045 29.762 -0.056 0.000 1.303 269 H HN 0.564 nan 8.280 nan 0.000 0.370 270 K N 1.371 121.768 120.400 -0.004 0.000 2.234 270 K HA 0.423 4.742 4.320 -0.001 0.000 0.282 270 K C 0.044 176.601 176.600 -0.073 0.000 1.039 270 K CA -0.312 55.929 56.287 -0.077 0.000 0.928 270 K CB 1.349 33.724 32.500 -0.208 0.000 1.039 270 K HN 0.125 nan 8.250 nan 0.000 0.470 271 K N 3.154 123.504 120.400 -0.083 0.000 2.397 271 K HA 0.405 4.724 4.320 -0.001 0.000 0.253 271 K C -0.891 175.644 176.600 -0.108 0.000 0.932 271 K CA -0.627 55.616 56.287 -0.073 0.000 0.795 271 K CB 1.659 34.133 32.500 -0.043 0.000 1.159 271 K HN 0.302 nan 8.250 nan 0.000 0.424 272 L N 2.928 124.096 121.223 -0.091 0.000 2.295 272 L HA 0.516 4.855 4.340 -0.001 0.000 0.285 272 L C -0.660 176.185 176.870 -0.041 0.000 1.035 272 L CA -1.145 53.635 54.840 -0.099 0.000 0.806 272 L CB 1.718 43.740 42.059 -0.061 0.000 1.214 272 L HN 0.277 nan 8.230 nan 0.000 0.426 273 V N 3.132 123.022 119.914 -0.041 0.000 2.380 273 V HA 0.362 4.481 4.120 -0.001 0.000 0.286 273 V C -0.484 175.615 176.094 0.009 0.000 1.015 273 V CA -0.810 61.487 62.300 -0.005 0.000 0.834 273 V CB 1.588 33.406 31.823 -0.010 0.000 1.009 273 V HN 0.678 nan 8.190 nan 0.000 0.428 274 N N 4.278 123.010 118.700 0.055 0.000 2.456 274 N HA 0.714 5.453 4.740 -0.001 0.000 0.296 274 N C -0.457 175.136 175.510 0.138 0.000 1.102 274 N CA -0.644 52.468 53.050 0.103 0.000 0.924 274 N CB 2.262 40.874 38.487 0.207 0.000 1.186 274 N HN 0.728 nan 8.380 nan 0.000 0.492 275 R N 0.348 120.959 120.500 0.184 0.000 2.629 275 R HA 0.179 4.518 4.340 -0.001 0.000 0.266 275 R C -1.991 174.405 176.300 0.160 0.000 1.051 275 R CA -0.567 55.620 56.100 0.145 0.000 0.895 275 R CB 1.454 31.800 30.300 0.078 0.000 1.246 275 R HN 0.362 nan 8.270 nan 0.000 0.459 276 D N 4.571 125.020 120.400 0.081 0.000 2.441 276 D HA 0.230 4.870 4.640 -0.001 0.000 0.221 276 D C 0.118 176.349 176.300 -0.115 0.000 1.156 276 D CA -0.219 53.728 54.000 -0.088 0.000 0.896 276 D CB 0.467 41.208 40.800 -0.098 0.000 1.028 276 D HN 0.415 nan 8.370 nan 0.000 0.509 277 L N 2.449 123.597 121.223 -0.125 0.000 2.483 277 L HA 0.048 4.387 4.340 -0.001 0.000 0.276 277 L C 0.847 177.658 176.870 -0.098 0.000 1.213 277 L CA 0.098 54.892 54.840 -0.077 0.000 0.843 277 L CB 0.378 42.411 42.059 -0.043 0.000 1.107 277 L HN 0.133 nan 8.230 nan 0.000 0.487 278 K N 0.720 121.087 120.400 -0.055 0.000 2.234 278 K HA 0.239 4.558 4.320 -0.001 0.000 0.277 278 K C 0.131 176.709 176.600 -0.037 0.000 1.038 278 K CA -0.010 56.248 56.287 -0.048 0.000 0.888 278 K CB 1.391 33.874 32.500 -0.028 0.000 1.091 278 K HN 0.615 nan 8.250 nan 0.000 0.467 279 T N 1.681 116.211 114.554 -0.040 0.000 3.449 279 T HA 0.040 4.389 4.350 -0.001 0.000 0.268 279 T C 0.390 175.081 174.700 -0.015 0.000 0.996 279 T CA 0.919 63.005 62.100 -0.023 0.000 1.125 279 T CB -0.264 68.593 68.868 -0.019 0.000 1.172 279 T HN 0.748 nan 8.240 nan 0.000 0.430 280 Q N 0.671 120.460 119.800 -0.019 0.000 2.411 280 Q HA -0.330 4.010 4.340 -0.001 0.000 0.405 280 Q C 1.194 177.195 176.000 0.000 0.000 1.468 280 Q CA 2.103 57.902 55.803 -0.008 0.000 0.922 280 Q CB -1.748 26.986 28.738 -0.007 0.000 1.563 280 Q HN 0.598 nan 8.270 nan 0.000 0.945 281 S N -2.173 113.527 115.700 0.000 0.000 4.138 281 S HA -0.306 4.163 4.470 -0.001 0.000 0.574 281 S C 0.810 175.413 174.600 0.006 0.000 1.895 281 S CA 1.765 59.967 58.200 0.003 0.000 4.239 281 S CB -1.579 61.622 63.200 0.002 0.000 0.264 281 S HN 1.013 nan 8.310 nan 0.000 0.489 282 G N 0.615 109.419 108.800 0.007 0.000 2.989 282 G HA2 0.399 4.358 3.960 -0.001 0.000 0.221 282 G HA3 0.399 4.358 3.960 -0.001 0.000 0.221 282 G C 0.027 174.934 174.900 0.012 0.000 1.050 282 G CA 0.876 45.981 45.100 0.009 0.000 0.913 282 G HN 1.311 nan 8.290 nan 0.000 0.587 283 S N 0.470 116.177 115.700 0.012 0.000 2.533 283 S HA 0.216 4.686 4.470 -0.001 0.000 0.282 283 S C 0.431 175.051 174.600 0.033 0.000 1.304 283 S CA -0.228 57.982 58.200 0.017 0.000 1.063 283 S CB 1.595 64.804 63.200 0.015 0.000 0.881 283 S HN 0.124 nan 8.310 nan 0.000 0.493 284 E N 2.728 122.955 120.200 0.045 0.000 2.528 284 E HA 0.084 4.433 4.350 -0.001 0.000 0.237 284 E C -0.435 176.236 176.600 0.118 0.000 1.408 284 E CA 0.009 56.449 56.400 0.067 0.000 1.571 284 E CB -0.248 29.493 29.700 0.068 0.000 1.395 284 E HN 0.780 nan 8.360 nan 0.000 0.438 285 M N 1.381 121.043 119.600 0.103 0.000 2.259 285 M HA 0.292 4.771 4.480 -0.001 0.000 0.304 285 M C -1.080 175.260 176.300 0.066 0.000 1.019 285 M CA -0.667 54.724 55.300 0.151 0.000 0.922 285 M CB 1.443 34.148 32.600 0.174 0.000 1.600 285 M HN -0.275 nan 8.290 nan 0.000 0.433 286 K N 3.450 123.880 120.400 0.050 0.000 2.106 286 K HA 0.520 4.840 4.320 -0.001 0.000 0.246 286 K C -1.077 175.481 176.600 -0.070 0.000 0.987 286 K CA -0.753 55.496 56.287 -0.063 0.000 0.904 286 K CB 1.876 34.333 32.500 -0.071 0.000 1.071 286 K HN 0.611 nan 8.250 nan 0.000 0.453 287 K N 2.052 122.285 120.400 -0.277 0.000 2.601 287 K HA 0.309 4.628 4.320 -0.001 0.000 0.249 287 K C -1.693 174.746 176.600 -0.267 0.000 0.966 287 K CA -0.390 55.822 56.287 -0.125 0.000 0.827 287 K CB 0.686 33.163 32.500 -0.038 0.000 1.178 287 K HN 0.291 nan 8.250 nan 0.000 0.437 288 F N 3.728 123.758 119.950 0.133 0.000 2.480 288 F HA 0.520 5.047 4.527 -0.001 0.000 0.329 288 F C -0.424 175.553 175.800 0.295 0.000 1.091 288 F CA -1.065 57.071 58.000 0.226 0.000 0.972 288 F CB 1.431 40.581 39.000 0.251 0.000 1.150 288 F HN 0.263 nan 8.300 nan 0.000 0.467 289 L N 2.173 123.623 121.223 0.378 0.000 2.385 289 L HA 0.662 5.002 4.340 -0.001 0.000 0.273 289 L C -0.715 176.125 176.870 -0.050 0.000 0.990 289 L CA -0.148 54.786 54.840 0.156 0.000 0.821 289 L CB 1.879 43.992 42.059 0.091 0.000 1.279 289 L HN 0.513 nan 8.230 nan 0.000 0.412 290 S N 2.662 118.164 115.700 -0.330 0.000 2.596 290 S HA 0.707 5.177 4.470 -0.001 0.000 0.318 290 S C -0.810 173.764 174.600 -0.043 0.000 1.097 290 S CA -0.319 57.642 58.200 -0.399 0.000 1.080 290 S CB 0.766 63.309 63.200 -1.096 0.000 0.991 290 S HN 0.731 nan 8.310 nan 0.000 0.471 291 T N 5.613 120.136 114.554 -0.052 0.000 2.788 291 T HA 0.375 4.724 4.350 -0.001 0.000 0.296 291 T C -0.695 173.900 174.700 -0.176 0.000 1.009 291 T CA -0.383 61.681 62.100 -0.061 0.000 0.949 291 T CB 0.727 69.568 68.868 -0.044 0.000 0.946 291 T HN 0.518 nan 8.240 nan 0.000 0.453 292 L N 4.496 125.532 121.223 -0.311 0.000 2.290 292 L HA 0.594 4.934 4.340 -0.001 0.000 0.284 292 L C -0.204 176.519 176.870 -0.244 0.000 1.078 292 L CA 0.410 54.983 54.840 -0.445 0.000 0.815 292 L CB 0.715 42.269 42.059 -0.842 0.000 1.162 292 L HN 0.540 nan 8.230 nan 0.000 0.435 293 T N 6.647 121.093 114.554 -0.179 0.000 2.848 293 T HA 0.619 4.968 4.350 -0.001 0.000 0.285 293 T C -0.389 174.256 174.700 -0.092 0.000 0.995 293 T CA -0.204 61.825 62.100 -0.120 0.000 0.970 293 T CB 1.025 69.843 68.868 -0.083 0.000 0.976 293 T HN 0.438 nan 8.240 nan 0.000 0.441 294 I N 2.445 122.965 120.570 -0.082 0.000 2.418 294 I HA 0.268 4.437 4.170 -0.001 0.000 0.287 294 I C 0.820 176.897 176.117 -0.066 0.000 1.008 294 I CA -0.668 60.603 61.300 -0.049 0.000 1.104 294 I CB 1.980 39.955 38.000 -0.042 0.000 1.264 294 I HN 0.582 nan 8.210 nan 0.000 0.438 295 D N 4.562 124.919 120.400 -0.072 0.000 2.149 295 D HA -0.005 4.635 4.640 -0.001 0.000 0.201 295 D C 0.828 177.022 176.300 -0.177 0.000 0.972 295 D CA 0.953 54.870 54.000 -0.139 0.000 0.835 295 D CB 0.537 41.219 40.800 -0.196 0.000 0.966 295 D HN 0.680 nan 8.370 nan 0.000 0.476 296 G N 0.745 109.420 108.800 -0.207 0.000 3.003 296 G HA2 0.458 4.418 3.960 -0.001 0.000 0.293 296 G HA3 0.458 4.418 3.960 -0.001 0.000 0.293 296 G C -0.135 174.705 174.900 -0.100 0.000 1.553 296 G CA -0.327 44.676 45.100 -0.162 0.000 1.078 296 G HN 0.124 nan 8.290 nan 0.000 0.550 297 V N 1.129 120.996 119.914 -0.078 0.000 2.999 297 V HA 0.794 4.914 4.120 -0.001 0.000 0.307 297 V C 0.605 176.676 176.094 -0.039 0.000 1.084 297 V CA 0.461 62.731 62.300 -0.050 0.000 1.155 297 V CB 0.877 32.665 31.823 -0.059 0.000 0.975 297 V HN 0.908 nan 8.190 nan 0.000 0.490 298 T N 1.127 115.671 114.554 -0.018 0.000 2.858 298 T HA 0.507 4.857 4.350 -0.001 0.000 0.285 298 T C 0.833 175.533 174.700 0.000 0.000 1.052 298 T CA -0.845 61.248 62.100 -0.011 0.000 1.009 298 T CB 1.764 70.629 68.868 -0.004 0.000 1.241 298 T HN 0.603 nan 8.240 nan 0.000 0.542 299 R N 0.566 121.071 120.500 0.008 0.000 2.120 299 R HA -0.052 4.287 4.340 -0.001 0.000 0.234 299 R C 2.555 178.870 176.300 0.025 0.000 1.123 299 R CA 1.662 57.775 56.100 0.022 0.000 0.975 299 R CB -0.716 29.602 30.300 0.030 0.000 0.866 299 R HN 0.843 nan 8.270 nan 0.000 0.446 300 S N 0.501 116.212 115.700 0.017 0.000 2.555 300 S HA -0.058 4.411 4.470 -0.001 0.000 0.230 300 S C 1.010 175.620 174.600 0.017 0.000 0.978 300 S CA 0.789 58.997 58.200 0.014 0.000 0.934 300 S CB 0.102 63.305 63.200 0.004 0.000 0.766 300 S HN 0.141 nan 8.310 nan 0.000 0.533 301 D N 1.119 121.539 120.400 0.034 0.000 2.349 301 D HA 0.060 4.699 4.640 -0.001 0.000 0.215 301 D C 0.707 177.084 176.300 0.127 0.000 1.016 301 D CA 0.223 54.277 54.000 0.089 0.000 0.870 301 D CB 0.003 40.855 40.800 0.087 0.000 0.917 301 D HN 0.684 nan 8.370 nan 0.000 0.524 302 Q N 0.322 120.151 119.800 0.048 0.000 2.327 302 Q HA 0.417 4.756 4.340 -0.001 0.000 0.254 302 Q C 0.255 176.177 176.000 -0.130 0.000 0.952 302 Q CA 0.033 55.836 55.803 -0.000 0.000 0.884 302 Q CB 0.959 29.722 28.738 0.041 0.000 1.224 302 Q HN 0.166 nan 8.270 nan 0.000 0.422 303 G N 1.860 110.375 108.800 -0.475 0.000 2.302 303 G HA2 0.029 3.988 3.960 -0.001 0.000 0.264 303 G HA3 0.029 3.988 3.960 -0.001 0.000 0.264 303 G C -2.101 172.275 174.900 -0.873 0.000 1.335 303 G CA -0.606 44.003 45.100 -0.818 0.000 0.982 303 G HN 0.679 nan 8.290 nan 0.000 0.473 304 L N 0.587 121.564 121.223 -0.409 0.000 2.276 304 L HA 0.788 5.127 4.340 -0.001 0.000 0.286 304 L C -1.151 175.665 176.870 -0.090 0.000 1.061 304 L CA -0.899 53.884 54.840 -0.094 0.000 0.807 304 L CB 0.493 42.602 42.059 0.083 0.000 1.177 304 L HN 0.477 nan 8.230 nan 0.000 0.429 305 Y N 3.109 123.420 120.300 0.018 0.000 2.328 305 Y HA 0.549 5.099 4.550 -0.001 0.000 0.337 305 Y C 0.232 176.187 175.900 0.091 0.000 0.966 305 Y CA -0.597 57.568 58.100 0.107 0.000 1.136 305 Y CB 1.886 40.464 38.460 0.197 0.000 1.170 305 Y HN 0.520 nan 8.280 nan 0.000 0.470 306 T N 2.959 117.582 114.554 0.116 0.000 2.807 306 T HA 0.327 4.676 4.350 -0.001 0.000 0.279 306 T C -1.135 173.395 174.700 -0.283 0.000 0.993 306 T CA -0.531 61.544 62.100 -0.042 0.000 0.970 306 T CB 0.894 69.727 68.868 -0.059 0.000 0.950 306 T HN 0.732 nan 8.240 nan 0.000 0.441 307 c N 4.037 122.332 118.600 -0.507 0.000 2.281 307 c HA 0.854 5.423 4.570 -0.001 0.000 0.323 307 c C 0.202 174.031 174.090 -0.435 0.000 1.270 307 c CA -0.416 55.357 56.329 -0.926 0.000 1.559 307 c CB -1.490 40.230 42.510 -1.318 0.000 2.239 307 c HN 1.011 nan 8.230 nan 0.000 0.488 308 A N 4.817 127.433 122.820 -0.340 0.000 2.318 308 A HA 0.852 5.171 4.320 -0.001 0.000 0.324 308 A C -0.198 177.283 177.584 -0.172 0.000 1.170 308 A CA -0.206 51.715 52.037 -0.192 0.000 0.810 308 A CB 0.938 19.848 19.000 -0.149 0.000 1.198 308 A HN 1.713 nan 8.150 nan 0.000 0.484 309 A N 1.923 124.617 122.820 -0.210 0.000 2.273 309 A HA 0.697 5.017 4.320 -0.001 0.000 0.315 309 A C 0.026 177.414 177.584 -0.326 0.000 1.256 309 A CA -0.242 51.555 52.037 -0.400 0.000 0.851 309 A CB 0.751 19.485 19.000 -0.444 0.000 1.172 309 A HN 1.300 nan 8.150 nan 0.000 0.508 310 S N 1.329 116.822 115.700 -0.344 0.000 2.472 310 S HA 0.525 4.994 4.470 -0.001 0.000 0.303 310 S C 0.864 175.297 174.600 -0.278 0.000 1.099 310 S CA 0.149 58.200 58.200 -0.247 0.000 1.077 310 S CB 1.202 64.296 63.200 -0.177 0.000 1.031 310 S HN 1.394 nan 8.310 nan 0.000 0.487 311 S N 2.714 118.289 115.700 -0.209 0.000 2.554 311 S HA 0.421 4.890 4.470 -0.001 0.000 0.226 311 S C 1.405 175.933 174.600 -0.120 0.000 0.980 311 S CA 0.422 58.508 58.200 -0.190 0.000 0.939 311 S CB 0.082 63.191 63.200 -0.151 0.000 0.832 311 S HN 1.905 nan 8.310 nan 0.000 0.486 312 G N 1.180 109.910 108.800 -0.116 0.000 2.253 312 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.251 312 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.251 312 G C 0.585 175.426 174.900 -0.097 0.000 0.998 312 G CA 0.457 45.496 45.100 -0.102 0.000 0.621 312 G HN 0.450 nan 8.290 nan 0.000 0.524 313 L N -0.295 120.884 121.223 -0.072 0.000 2.577 313 L HA 0.555 4.894 4.340 -0.001 0.000 0.225 313 L C 1.288 178.117 176.870 -0.068 0.000 1.053 313 L CA 1.717 56.505 54.840 -0.087 0.000 0.866 313 L CB -0.117 41.896 42.059 -0.077 0.000 1.132 313 L HN 0.684 nan 8.230 nan 0.000 0.486 314 M N -1.824 117.759 119.600 -0.029 0.000 2.569 314 M HA 0.517 4.997 4.480 -0.001 0.000 0.279 314 M C -1.274 174.988 176.300 -0.062 0.000 1.253 314 M CA -0.318 54.966 55.300 -0.027 0.000 0.867 314 M CB 2.453 35.077 32.600 0.040 0.000 1.727 314 M HN -0.322 nan 8.290 nan 0.000 0.467 315 T N 1.562 116.078 114.554 -0.065 0.000 2.863 315 T HA 0.636 4.985 4.350 -0.001 0.000 0.285 315 T C -1.057 173.600 174.700 -0.072 0.000 1.009 315 T CA -0.809 61.238 62.100 -0.088 0.000 0.989 315 T CB 1.815 70.630 68.868 -0.087 0.000 1.004 315 T HN 0.632 nan 8.240 nan 0.000 0.455 316 K N 2.014 122.361 120.400 -0.087 0.000 2.426 316 K HA 0.626 4.945 4.320 -0.001 0.000 0.251 316 K C -0.852 175.702 176.600 -0.078 0.000 0.941 316 K CA -1.087 55.162 56.287 -0.064 0.000 0.808 316 K CB 2.463 34.937 32.500 -0.044 0.000 1.265 316 K HN 0.642 nan 8.250 nan 0.000 0.432 317 K N 0.821 121.184 120.400 -0.062 0.000 2.512 317 K HA 0.489 4.808 4.320 -0.001 0.000 0.263 317 K C -1.108 175.459 176.600 -0.055 0.000 0.966 317 K CA -1.029 55.210 56.287 -0.081 0.000 0.851 317 K CB 1.884 34.330 32.500 -0.091 0.000 1.395 317 K HN 0.299 nan 8.250 nan 0.000 0.440 318 N N -0.160 118.497 118.700 -0.072 0.000 2.416 318 N HA 0.464 5.204 4.740 -0.001 0.000 0.276 318 N C -1.756 173.737 175.510 -0.029 0.000 1.261 318 N CA -0.347 52.684 53.050 -0.031 0.000 0.790 318 N CB 2.571 41.053 38.487 -0.009 0.000 1.554 318 N HN 0.852 nan 8.380 nan 0.000 0.481 319 S N -0.846 114.871 115.700 0.029 0.000 2.685 319 S HA 0.796 5.265 4.470 -0.001 0.000 0.282 319 S C -0.881 173.797 174.600 0.130 0.000 1.159 319 S CA -0.638 57.608 58.200 0.077 0.000 0.833 319 S CB 2.258 65.505 63.200 0.079 0.000 1.151 319 S HN 0.497 nan 8.310 nan 0.000 0.485 320 T N 0.342 115.009 114.554 0.188 0.000 3.047 320 T HA 0.512 4.862 4.350 -0.001 0.000 0.340 320 T C -2.061 172.804 174.700 0.275 0.000 1.421 320 T CA -0.523 61.707 62.100 0.217 0.000 1.090 320 T CB 0.795 69.769 68.868 0.175 0.000 1.292 320 T HN 0.562 nan 8.240 nan 0.000 0.480 321 F N 4.229 124.272 119.950 0.154 0.000 2.396 321 F HA 0.692 5.218 4.527 -0.001 0.000 0.343 321 F C -0.327 175.562 175.800 0.147 0.000 1.104 321 F CA -0.101 57.998 58.000 0.166 0.000 1.161 321 F CB 1.003 40.077 39.000 0.123 0.000 1.146 321 F HN 0.316 nan 8.300 nan 0.000 0.522 322 V N 6.909 126.756 119.914 -0.112 0.000 2.409 322 V HA 0.466 4.586 4.120 -0.001 0.000 0.291 322 V C -0.286 175.816 176.094 0.014 0.000 1.020 322 V CA -0.819 61.469 62.300 -0.019 0.000 0.848 322 V CB 1.634 33.385 31.823 -0.121 0.000 0.990 322 V HN 0.666 nan 8.190 nan 0.000 0.430 323 R N 3.167 123.749 120.500 0.136 0.000 2.428 323 R HA 0.798 5.137 4.340 -0.001 0.000 0.294 323 R C -1.285 175.029 176.300 0.022 0.000 1.000 323 R CA -0.622 55.577 56.100 0.165 0.000 0.960 323 R CB 2.062 32.511 30.300 0.248 0.000 1.076 323 R HN 0.497 nan 8.270 nan 0.000 0.475 324 V N 3.504 123.427 119.914 0.014 0.000 2.525 324 V HA 0.299 4.418 4.120 -0.001 0.000 0.299 324 V C -0.594 175.478 176.094 -0.037 0.000 1.034 324 V CA -0.819 61.421 62.300 -0.100 0.000 0.863 324 V CB 1.229 33.020 31.823 -0.053 0.000 0.999 324 V HN 0.986 nan 8.190 nan 0.000 0.423 325 H N 3.077 122.170 119.070 0.037 0.000 4.103 325 H HA 0.926 5.481 4.556 -0.001 0.000 0.392 325 H C -0.720 174.621 175.328 0.021 0.000 1.559 325 H CA -0.909 55.159 56.048 0.034 0.000 1.154 325 H CB 0.864 30.648 29.762 0.036 0.000 1.139 325 H HN 0.412 nan 8.280 nan 0.000 0.766 326 E N 0.000 120.439 120.200 0.399 0.000 2.725 326 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 326 E CA 0.000 56.539 56.400 0.231 0.000 0.976 326 E CB 0.000 29.765 29.700 0.109 0.000 0.812 326 E HN 0.000 nan 8.360 nan 0.000 0.440