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 2p65_1_A DATA FIRST_RESID 3 DATA SEQUENCE QALEKYSRDL TALARAGKLD PVIGRDTEIR RAIQILSRRT KNNPILLGDP DATA SEQUENCE GVGKTAIVEG LAIKIVQGDV PDSLKGRKLV SLDLSSLIAG AKYRGDFEER DATA SEQUENCE LKSILKEVQD AEGQVVMFID EIHTVVGAGA VAEGALDAGN ILKPMLARGE DATA SEQUENCE LRCIGATTVS EYRQFIEKDK ALERRFQQIL VEQPS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.019 176.000 0.032 0.000 1.003 3 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 4 A N 3.015 125.873 122.820 0.063 0.000 2.258 4 A HA 0.066 4.385 4.320 -0.001 0.000 0.206 4 A C 1.472 179.132 177.584 0.127 0.000 1.222 4 A CA 0.611 52.706 52.037 0.097 0.000 0.822 4 A CB -0.356 18.776 19.000 0.219 0.000 0.804 4 A HN 0.678 nan 8.150 nan 0.000 0.483 5 L N -0.025 121.247 121.223 0.080 0.000 2.013 5 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 5 L C 2.117 179.011 176.870 0.041 0.000 1.073 5 L CA 2.765 57.645 54.840 0.067 0.000 0.753 5 L CB -0.520 41.561 42.059 0.036 0.000 0.890 5 L HN 0.460 nan 8.230 nan 0.000 0.432 6 E N -0.305 119.899 120.200 0.007 0.000 2.110 6 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 6 E C 2.278 178.838 176.600 -0.067 0.000 0.988 6 E CA 1.557 57.945 56.400 -0.020 0.000 0.804 6 E CB -0.196 29.489 29.700 -0.024 0.000 0.745 6 E HN 0.518 nan 8.360 nan 0.000 0.458 7 K N -1.102 119.220 120.400 -0.130 0.000 2.097 7 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 7 K C 0.479 176.828 176.600 -0.419 0.000 1.050 7 K CA 1.088 57.175 56.287 -0.332 0.000 0.938 7 K CB -0.009 32.180 32.500 -0.518 0.000 0.718 7 K HN 0.195 nan 8.250 nan 0.000 0.442 8 Y N 0.482 120.776 120.300 -0.011 0.000 2.708 8 Y HA 0.216 4.765 4.550 -0.001 0.000 0.287 8 Y C -0.302 175.590 175.900 -0.013 0.000 1.145 8 Y CA -0.522 57.570 58.100 -0.013 0.000 1.249 8 Y CB 0.642 39.088 38.460 -0.024 0.000 1.152 8 Y HN -0.001 nan 8.280 nan 0.000 0.532 9 S N -0.631 115.115 115.700 0.077 0.000 2.570 9 S HA 0.618 5.087 4.470 -0.001 0.000 0.270 9 S C -1.181 173.440 174.600 0.035 0.000 1.149 9 S CA -1.192 57.043 58.200 0.059 0.000 0.837 9 S CB 2.474 65.707 63.200 0.056 0.000 1.124 9 S HN 0.283 nan 8.310 nan 0.000 0.465 10 R N 0.746 121.274 120.500 0.046 0.000 2.294 10 R HA 0.386 4.725 4.340 -0.001 0.000 0.319 10 R C -1.317 175.009 176.300 0.044 0.000 0.984 10 R CA -0.383 55.741 56.100 0.040 0.000 0.861 10 R CB 0.841 31.173 30.300 0.053 0.000 1.104 10 R HN 0.735 nan 8.270 nan 0.000 0.451 11 D N 5.653 126.070 120.400 0.028 0.000 2.468 11 D HA 0.065 4.705 4.640 -0.001 0.000 0.218 11 D C 1.053 177.365 176.300 0.020 0.000 1.155 11 D CA -0.113 53.902 54.000 0.024 0.000 0.924 11 D CB 0.724 41.532 40.800 0.014 0.000 1.029 11 D HN 0.616 nan 8.370 nan 0.000 0.515 12 L N 2.216 123.454 121.223 0.025 0.000 2.093 12 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 12 L C 2.437 179.307 176.870 -0.000 0.000 1.085 12 L CA 1.389 56.235 54.840 0.011 0.000 0.755 12 L CB -0.647 41.414 42.059 0.004 0.000 0.904 12 L HN 0.421 nan 8.230 nan 0.000 0.435 13 T N -2.105 112.451 114.554 0.002 0.000 2.821 13 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 13 T C 2.007 176.706 174.700 -0.002 0.000 1.046 13 T CA 0.937 63.036 62.100 -0.002 0.000 1.139 13 T CB -0.393 68.475 68.868 -0.000 0.000 0.871 13 T HN 0.322 nan 8.240 nan 0.000 0.454 14 A N 1.804 124.625 122.820 0.001 0.000 1.877 14 A HA 0.143 4.463 4.320 -0.001 0.000 0.216 14 A C 2.435 180.019 177.584 -0.001 0.000 1.186 14 A CA 1.259 53.296 52.037 0.000 0.000 0.620 14 A CB -0.962 18.038 19.000 0.001 0.000 0.822 14 A HN 0.511 nan 8.150 nan 0.000 0.443 15 L N -0.713 120.510 121.223 -0.000 0.000 2.046 15 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 15 L C 3.119 179.986 176.870 -0.005 0.000 1.077 15 L CA 1.095 55.934 54.840 -0.001 0.000 0.747 15 L CB -0.600 41.460 42.059 0.001 0.000 0.896 15 L HN 0.447 nan 8.230 nan 0.000 0.432 16 A N 0.136 122.951 122.820 -0.007 0.000 1.883 16 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 16 A C 2.375 179.954 177.584 -0.008 0.000 1.186 16 A CA 1.649 53.680 52.037 -0.010 0.000 0.624 16 A CB -0.560 18.432 19.000 -0.014 0.000 0.822 16 A HN 0.318 nan 8.150 nan 0.000 0.444 17 R N -0.756 119.740 120.500 -0.007 0.000 2.159 17 R HA -0.088 4.251 4.340 -0.001 0.000 0.237 17 R C 1.936 178.233 176.300 -0.005 0.000 1.131 17 R CA 1.059 57.155 56.100 -0.005 0.000 0.982 17 R CB -0.328 29.970 30.300 -0.004 0.000 0.868 17 R HN 0.514 nan 8.270 nan 0.000 0.453 18 A N -0.251 122.566 122.820 -0.005 0.000 2.275 18 A HA 0.251 4.571 4.320 -0.001 0.000 0.212 18 A C 1.261 178.842 177.584 -0.005 0.000 1.201 18 A CA 0.572 52.606 52.037 -0.004 0.000 0.843 18 A CB 0.174 19.172 19.000 -0.004 0.000 0.873 18 A HN 0.391 nan 8.150 nan 0.000 0.492 19 G N -0.111 108.686 108.800 -0.006 0.000 2.160 19 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.251 19 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.251 19 G C 0.714 175.611 174.900 -0.006 0.000 1.008 19 G CA 0.848 45.944 45.100 -0.006 0.000 0.724 19 G HN 0.548 nan 8.290 nan 0.000 0.514 20 K N -0.915 119.482 120.400 -0.005 0.000 2.379 20 K HA 0.334 4.653 4.320 -0.001 0.000 0.194 20 K C 1.074 177.671 176.600 -0.005 0.000 1.031 20 K CA 0.087 56.372 56.287 -0.004 0.000 1.037 20 K CB 0.253 32.751 32.500 -0.002 0.000 0.824 20 K HN 0.439 nan 8.250 nan 0.000 0.516 21 L N 1.969 123.188 121.223 -0.008 0.000 2.312 21 L HA 0.185 4.524 4.340 -0.001 0.000 0.281 21 L C -0.185 176.678 176.870 -0.012 0.000 1.070 21 L CA -0.845 53.988 54.840 -0.011 0.000 0.805 21 L CB 0.844 42.893 42.059 -0.017 0.000 1.174 21 L HN 0.014 nan 8.230 nan 0.000 0.434 22 D N 3.452 123.845 120.400 -0.011 0.000 2.443 22 D HA 0.144 4.784 4.640 -0.001 0.000 0.239 22 D C -2.040 174.251 176.300 -0.015 0.000 1.136 22 D CA -0.790 53.203 54.000 -0.011 0.000 0.879 22 D CB 0.498 41.292 40.800 -0.009 0.000 1.195 22 D HN 0.243 nan 8.370 nan 0.000 0.443 23 P HA 0.011 nan 4.420 nan 0.000 0.265 23 P C -0.686 176.604 177.300 -0.017 0.000 1.193 23 P CA -0.074 63.017 63.100 -0.015 0.000 0.765 23 P CB 0.549 32.242 31.700 -0.012 0.000 0.823 24 V N 4.673 124.574 119.914 -0.021 0.000 2.347 24 V HA 0.362 4.481 4.120 -0.001 0.000 0.280 24 V C 0.424 176.506 176.094 -0.021 0.000 1.021 24 V CA -0.528 61.758 62.300 -0.024 0.000 0.847 24 V CB 0.557 32.360 31.823 -0.034 0.000 0.990 24 V HN 0.374 nan 8.190 nan 0.000 0.444 25 I N 1.242 121.801 120.570 -0.018 0.000 2.562 25 I HA 0.962 5.131 4.170 -0.001 0.000 0.301 25 I C 0.976 177.083 176.117 -0.016 0.000 1.003 25 I CA 0.003 61.293 61.300 -0.015 0.000 1.127 25 I CB 1.669 39.662 38.000 -0.012 0.000 1.304 25 I HN 0.726 nan 8.210 nan 0.000 0.446 26 G N 3.314 112.105 108.800 -0.015 0.000 2.155 26 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.257 26 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.257 26 G C 0.737 175.627 174.900 -0.017 0.000 0.983 26 G CA 0.095 45.186 45.100 -0.014 0.000 0.676 26 G HN 0.636 nan 8.290 nan 0.000 0.528 27 R N -0.127 120.361 120.500 -0.021 0.000 2.543 27 R HA 0.201 4.540 4.340 -0.001 0.000 0.323 27 R C 1.135 177.419 176.300 -0.026 0.000 1.002 27 R CA 0.197 56.282 56.100 -0.026 0.000 1.106 27 R CB 0.080 30.361 30.300 -0.033 0.000 1.280 27 R HN 0.283 nan 8.270 nan 0.000 0.549 28 D N 0.613 121.000 120.400 -0.022 0.000 2.133 28 D HA -0.124 4.516 4.640 -0.001 0.000 0.195 28 D C 1.303 177.591 176.300 -0.020 0.000 0.997 28 D CA 1.770 55.758 54.000 -0.020 0.000 0.840 28 D CB 0.117 40.908 40.800 -0.016 0.000 0.947 28 D HN 0.083 nan 8.370 nan 0.000 0.452 29 T N 0.801 115.344 114.554 -0.018 0.000 2.674 29 T HA -0.130 4.219 4.350 -0.001 0.000 0.265 29 T C 1.805 176.493 174.700 -0.020 0.000 1.039 29 T CA 1.317 63.407 62.100 -0.017 0.000 1.150 29 T CB -0.245 68.615 68.868 -0.014 0.000 0.864 29 T HN 0.119 nan 8.240 nan 0.000 0.427 30 E N 0.855 121.041 120.200 -0.024 0.000 2.085 30 E HA -0.042 4.308 4.350 -0.001 0.000 0.194 30 E C 2.077 178.657 176.600 -0.035 0.000 0.994 30 E CA 0.839 57.222 56.400 -0.030 0.000 0.801 30 E CB -0.431 29.248 29.700 -0.034 0.000 0.743 30 E HN 0.494 nan 8.360 nan 0.000 0.453 31 I N 0.293 120.841 120.570 -0.037 0.000 2.252 31 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 31 I C 2.607 178.705 176.117 -0.031 0.000 1.102 31 I CA 0.833 62.108 61.300 -0.041 0.000 1.385 31 I CB -0.210 37.766 38.000 -0.042 0.000 1.064 31 I HN 0.047 nan 8.210 nan 0.000 0.414 32 R N 1.191 121.677 120.500 -0.024 0.000 2.091 32 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 32 R C 2.388 178.679 176.300 -0.015 0.000 1.136 32 R CA 1.635 57.725 56.100 -0.018 0.000 0.959 32 R CB -0.361 29.930 30.300 -0.014 0.000 0.856 32 R HN 0.311 nan 8.270 nan 0.000 0.437 33 R N -0.121 120.369 120.500 -0.017 0.000 2.081 33 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 33 R C 2.168 178.460 176.300 -0.014 0.000 1.131 33 R CA 1.530 57.622 56.100 -0.013 0.000 0.960 33 R CB -0.299 29.992 30.300 -0.015 0.000 0.856 33 R HN 0.240 nan 8.270 nan 0.000 0.436 34 A N 1.144 123.951 122.820 -0.022 0.000 1.908 34 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 34 A C 2.154 179.728 177.584 -0.016 0.000 1.181 34 A CA 1.615 53.638 52.037 -0.024 0.000 0.627 34 A CB -0.586 18.389 19.000 -0.041 0.000 0.818 34 A HN 0.381 nan 8.150 nan 0.000 0.445 35 I N -0.530 120.030 120.570 -0.017 0.000 2.127 35 I HA -0.325 3.844 4.170 -0.001 0.000 0.241 35 I C 2.837 178.952 176.117 -0.003 0.000 1.075 35 I CA 1.529 62.823 61.300 -0.011 0.000 1.334 35 I CB -0.416 37.577 38.000 -0.013 0.000 1.040 35 I HN 0.397 nan 8.210 nan 0.000 0.405 36 Q N 0.416 120.214 119.800 -0.003 0.000 2.096 36 Q HA -0.202 4.138 4.340 -0.001 0.000 0.204 36 Q C 2.384 178.389 176.000 0.009 0.000 0.982 36 Q CA 1.745 57.550 55.803 0.003 0.000 0.850 36 Q CB -0.292 28.447 28.738 0.002 0.000 0.901 36 Q HN 0.586 nan 8.270 nan 0.000 0.422 37 I N 0.625 121.200 120.570 0.009 0.000 2.179 37 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 37 I C 2.232 178.363 176.117 0.023 0.000 1.088 37 I CA 0.946 62.257 61.300 0.019 0.000 1.357 37 I CB -0.297 37.713 38.000 0.017 0.000 1.051 37 I HN 0.123 nan 8.210 nan 0.000 0.409 38 L N -0.018 121.214 121.223 0.015 0.000 2.450 38 L HA -0.158 4.182 4.340 -0.001 0.000 0.224 38 L C 2.138 179.019 176.870 0.019 0.000 1.149 38 L CA 0.763 55.613 54.840 0.018 0.000 0.816 38 L CB -0.385 41.680 42.059 0.010 0.000 0.932 38 L HN 0.174 nan 8.230 nan 0.000 0.449 39 S N -1.295 114.414 115.700 0.016 0.000 2.548 39 S HA 0.134 4.603 4.470 -0.001 0.000 0.215 39 S C 0.854 175.465 174.600 0.018 0.000 0.976 39 S CA -0.067 58.142 58.200 0.015 0.000 0.908 39 S CB 0.068 63.274 63.200 0.010 0.000 0.781 39 S HN 0.333 nan 8.310 nan 0.000 0.519 40 R N 0.872 121.387 120.500 0.024 0.000 2.546 40 R HA 0.374 4.713 4.340 -0.001 0.000 0.266 40 R C 1.509 177.827 176.300 0.029 0.000 1.086 40 R CA -0.611 55.505 56.100 0.026 0.000 1.160 40 R CB 0.592 30.911 30.300 0.031 0.000 1.138 40 R HN 0.059 nan 8.270 nan 0.000 0.567 41 R N -0.019 120.497 120.500 0.028 0.000 2.062 41 R HA -0.076 4.264 4.340 -0.001 0.000 0.229 41 R C 0.615 176.935 176.300 0.034 0.000 1.128 41 R CA 1.945 58.061 56.100 0.027 0.000 0.960 41 R CB 0.184 30.497 30.300 0.022 0.000 0.855 41 R HN 0.645 nan 8.270 nan 0.000 0.432 42 T N -1.020 113.558 114.554 0.039 0.000 3.232 42 T HA 0.106 4.455 4.350 -0.001 0.000 0.259 42 T C 0.376 175.115 174.700 0.066 0.000 0.987 42 T CA -0.148 61.980 62.100 0.046 0.000 1.096 42 T CB 0.380 69.268 68.868 0.034 0.000 1.131 42 T HN 0.007 nan 8.240 nan 0.000 0.445 43 K N 3.487 123.926 120.400 0.065 0.000 2.737 43 K HA 0.101 4.420 4.320 -0.001 0.000 0.251 43 K C 0.145 176.803 176.600 0.096 0.000 1.280 43 K CA -0.086 56.255 56.287 0.090 0.000 1.219 43 K CB -0.237 32.308 32.500 0.074 0.000 1.587 43 K HN 0.278 nan 8.250 nan 0.000 0.279 44 N N 0.014 118.778 118.700 0.107 0.000 2.238 44 N HA 0.018 4.758 4.740 -0.001 0.000 0.235 44 N C -0.976 174.584 175.510 0.083 0.000 1.209 44 N CA -0.529 52.569 53.050 0.080 0.000 0.879 44 N CB 0.268 38.792 38.487 0.062 0.000 1.136 44 N HN 0.049 nan 8.380 nan 0.000 0.517 45 N N 2.586 121.361 118.700 0.124 0.000 2.546 45 N HA 0.293 5.032 4.740 -0.001 0.000 0.238 45 N C -2.793 172.707 175.510 -0.018 0.000 0.984 45 N CA -1.048 52.032 53.050 0.050 0.000 0.935 45 N CB 1.771 40.293 38.487 0.059 0.000 1.122 45 N HN 0.227 nan 8.380 nan 0.000 0.510 46 P HA 0.227 nan 4.420 nan 0.000 0.276 46 P C -0.386 176.858 177.300 -0.093 0.000 1.230 46 P CA -0.188 62.889 63.100 -0.037 0.000 0.776 46 P CB 1.144 32.830 31.700 -0.024 0.000 0.888 47 I N 4.265 124.781 120.570 -0.090 0.000 2.411 47 I HA 0.281 4.450 4.170 -0.001 0.000 0.284 47 I C 0.416 176.499 176.117 -0.056 0.000 1.012 47 I CA -0.913 60.329 61.300 -0.097 0.000 1.119 47 I CB 1.114 39.043 38.000 -0.119 0.000 1.261 47 I HN 0.210 nan 8.210 nan 0.000 0.448 48 L N 6.635 127.854 121.223 -0.006 0.000 2.361 48 L HA 0.348 4.687 4.340 -0.001 0.000 0.278 48 L C -0.167 176.707 176.870 0.007 0.000 1.113 48 L CA -0.017 54.822 54.840 -0.002 0.000 0.849 48 L CB 0.310 42.381 42.059 0.020 0.000 1.155 48 L HN 0.340 nan 8.230 nan 0.000 0.452 49 L N 3.736 124.941 121.223 -0.030 0.000 2.341 49 L HA 0.914 5.253 4.340 -0.001 0.000 0.278 49 L C 0.322 177.188 176.870 -0.006 0.000 1.005 49 L CA -0.433 54.393 54.840 -0.024 0.000 0.818 49 L CB 1.785 43.784 42.059 -0.099 0.000 1.259 49 L HN 0.777 nan 8.230 nan 0.000 0.418 50 G N 1.450 110.261 108.800 0.018 0.000 2.325 50 G HA2 0.165 4.124 3.960 -0.001 0.000 0.297 50 G HA3 0.165 4.124 3.960 -0.001 0.000 0.297 50 G C -1.906 173.012 174.900 0.030 0.000 1.448 50 G CA -0.830 44.280 45.100 0.017 0.000 0.838 50 G HN 0.378 nan 8.290 nan 0.000 0.579 51 D N 0.530 120.945 120.400 0.024 0.000 2.368 51 D HA 0.277 4.916 4.640 -0.001 0.000 0.240 51 D C -1.168 175.152 176.300 0.034 0.000 1.169 51 D CA -1.085 52.932 54.000 0.028 0.000 0.906 51 D CB 1.325 42.137 40.800 0.021 0.000 1.187 51 D HN 0.009 nan 8.370 nan 0.000 0.435 52 P HA -0.085 nan 4.420 nan 0.000 0.217 52 P C 1.265 178.585 177.300 0.033 0.000 1.148 52 P CA 1.241 64.366 63.100 0.043 0.000 0.828 52 P CB 0.164 31.889 31.700 0.042 0.000 0.783 53 G N -0.291 108.524 108.800 0.025 0.000 2.776 53 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.209 53 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.209 53 G C 1.271 176.180 174.900 0.015 0.000 1.145 53 G CA 0.610 45.722 45.100 0.019 0.000 0.791 53 G HN 0.386 nan 8.290 nan 0.000 0.530 54 V N -2.562 117.361 119.914 0.016 0.000 3.623 54 V HA 0.492 4.611 4.120 -0.001 0.000 0.271 54 V C 1.413 177.511 176.094 0.006 0.000 1.248 54 V CA 0.357 62.663 62.300 0.009 0.000 1.156 54 V CB -0.738 31.089 31.823 0.007 0.000 0.870 54 V HN 0.944 nan 8.190 nan 0.000 0.453 55 G N 1.451 110.259 108.800 0.013 0.000 2.353 55 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.294 55 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.294 55 G C 0.450 175.350 174.900 -0.001 0.000 1.077 55 G CA 0.676 45.781 45.100 0.009 0.000 1.098 55 G HN 0.565 nan 8.290 nan 0.000 0.511 56 K N -0.720 119.690 120.400 0.017 0.000 2.097 56 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 56 K C 2.648 179.217 176.600 -0.051 0.000 1.049 56 K CA 1.779 58.069 56.287 0.005 0.000 0.933 56 K CB -0.162 32.375 32.500 0.060 0.000 0.717 56 K HN 0.428 nan 8.250 nan 0.000 0.442 57 T N 1.247 115.793 114.554 -0.015 0.000 2.788 57 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 57 T C 1.997 176.613 174.700 -0.141 0.000 1.044 57 T CA 1.295 63.342 62.100 -0.089 0.000 1.139 57 T CB -0.265 68.636 68.868 0.055 0.000 0.867 57 T HN 0.334 nan 8.240 nan 0.000 0.454 58 A N 1.160 123.935 122.820 -0.076 0.000 1.986 58 A HA -0.087 4.232 4.320 -0.001 0.000 0.220 58 A C 2.245 179.770 177.584 -0.099 0.000 1.171 58 A CA 1.317 53.311 52.037 -0.071 0.000 0.640 58 A CB -0.810 18.165 19.000 -0.041 0.000 0.811 58 A HN 0.559 nan 8.150 nan 0.000 0.451 59 I N -0.544 119.956 120.570 -0.117 0.000 2.252 59 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 59 I C 2.275 178.288 176.117 -0.174 0.000 1.102 59 I CA 1.048 62.275 61.300 -0.122 0.000 1.385 59 I CB -0.271 37.665 38.000 -0.106 0.000 1.064 59 I HN 0.163 nan 8.210 nan 0.000 0.414 60 V N 0.668 120.408 119.914 -0.290 0.000 2.343 60 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 60 V C 2.298 178.254 176.094 -0.230 0.000 1.051 60 V CA 1.818 63.893 62.300 -0.375 0.000 1.036 60 V CB -0.754 30.569 31.823 -0.834 0.000 0.654 60 V HN 0.437 nan 8.190 nan 0.000 0.451 61 E N 0.614 120.705 120.200 -0.182 0.000 2.110 61 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 61 E C 2.357 178.909 176.600 -0.080 0.000 0.988 61 E CA 1.259 57.597 56.400 -0.104 0.000 0.804 61 E CB -0.512 29.144 29.700 -0.074 0.000 0.745 61 E HN 0.656 nan 8.360 nan 0.000 0.458 62 G N 1.543 110.294 108.800 -0.082 0.000 2.422 62 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 62 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 62 G C 1.569 176.433 174.900 -0.060 0.000 1.146 62 G CA 0.682 45.745 45.100 -0.062 0.000 0.769 62 G HN 0.163 nan 8.290 nan 0.000 0.547 63 L N 1.416 122.592 121.223 -0.077 0.000 2.017 63 L HA 0.177 4.516 4.340 -0.001 0.000 0.208 63 L C 3.030 179.869 176.870 -0.051 0.000 1.073 63 L CA 2.186 56.987 54.840 -0.065 0.000 0.745 63 L CB -0.865 41.144 42.059 -0.083 0.000 0.894 63 L HN 0.223 nan 8.230 nan 0.000 0.432 64 A N -0.006 122.779 122.820 -0.058 0.000 1.883 64 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 64 A C 2.304 179.870 177.584 -0.029 0.000 1.186 64 A CA 2.337 54.351 52.037 -0.039 0.000 0.624 64 A CB -1.006 17.970 19.000 -0.039 0.000 0.822 64 A HN 0.547 nan 8.150 nan 0.000 0.444 65 I N -0.592 119.958 120.570 -0.032 0.000 2.163 65 I HA -0.283 3.886 4.170 -0.001 0.000 0.243 65 I C 2.436 178.540 176.117 -0.022 0.000 1.085 65 I CA 1.466 62.751 61.300 -0.025 0.000 1.347 65 I CB -0.263 37.721 38.000 -0.027 0.000 1.044 65 I HN 0.217 nan 8.210 nan 0.000 0.408 66 K N 0.713 121.098 120.400 -0.025 0.000 2.057 66 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 66 K C 2.047 178.637 176.600 -0.016 0.000 1.049 66 K CA 1.433 57.708 56.287 -0.020 0.000 0.931 66 K CB -0.432 32.055 32.500 -0.023 0.000 0.714 66 K HN 0.363 nan 8.250 nan 0.000 0.440 67 I N 1.263 121.822 120.570 -0.018 0.000 2.127 67 I HA -0.271 3.898 4.170 -0.001 0.000 0.241 67 I C 2.354 178.465 176.117 -0.010 0.000 1.075 67 I CA 1.395 62.687 61.300 -0.013 0.000 1.334 67 I CB -0.549 37.444 38.000 -0.012 0.000 1.040 67 I HN -0.056 nan 8.210 nan 0.000 0.405 68 V N -0.152 119.755 119.914 -0.011 0.000 2.759 68 V HA -0.214 3.906 4.120 -0.001 0.000 0.256 68 V C 2.064 178.153 176.094 -0.008 0.000 1.080 68 V CA 1.623 63.919 62.300 -0.008 0.000 1.101 68 V CB -1.108 30.710 31.823 -0.008 0.000 0.698 68 V HN 0.691 nan 8.190 nan 0.000 0.477 69 Q N 1.183 120.977 119.800 -0.009 0.000 2.403 69 Q HA 0.306 4.645 4.340 -0.001 0.000 0.203 69 Q C 1.571 177.566 176.000 -0.007 0.000 0.932 69 Q CA 0.695 56.493 55.803 -0.008 0.000 0.945 69 Q CB 0.117 28.850 28.738 -0.009 0.000 1.045 69 Q HN 0.927 nan 8.270 nan 0.000 0.511 70 G N 1.430 110.226 108.800 -0.007 0.000 2.148 70 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.254 70 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.254 70 G C -0.053 174.844 174.900 -0.006 0.000 0.981 70 G CA 0.299 45.396 45.100 -0.006 0.000 0.670 70 G HN 0.492 nan 8.290 nan 0.000 0.528 71 D N 0.669 121.064 120.400 -0.008 0.000 3.038 71 D HA 0.363 5.003 4.640 -0.001 0.000 0.243 71 D C 0.791 177.086 176.300 -0.009 0.000 1.245 71 D CA 0.937 54.932 54.000 -0.008 0.000 0.871 71 D CB 0.045 40.839 40.800 -0.010 0.000 1.089 71 D HN 0.763 nan 8.370 nan 0.000 0.464 72 V N -2.460 117.449 119.914 -0.007 0.000 3.159 72 V HA 0.645 4.764 4.120 -0.001 0.000 0.308 72 V C -2.889 173.203 176.094 -0.004 0.000 1.190 72 V CA -2.183 60.113 62.300 -0.006 0.000 1.037 72 V CB 1.707 33.525 31.823 -0.007 0.000 1.060 72 V HN -0.199 nan 8.190 nan 0.000 0.437 73 P HA 0.302 nan 4.420 nan 0.000 0.273 73 P C 0.069 177.369 177.300 0.001 0.000 1.250 73 P CA -0.060 63.040 63.100 -0.000 0.000 0.793 73 P CB 0.451 32.152 31.700 0.001 0.000 1.011 74 D N -0.226 120.175 120.400 0.002 0.000 2.172 74 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 74 D C 1.792 178.095 176.300 0.004 0.000 0.999 74 D CA 1.980 55.981 54.000 0.003 0.000 0.856 74 D CB -0.734 40.068 40.800 0.003 0.000 0.934 74 D HN 0.431 nan 8.370 nan 0.000 0.453 75 S N -0.567 115.136 115.700 0.005 0.000 2.465 75 S HA -0.102 4.367 4.470 -0.001 0.000 0.241 75 S C 1.804 176.408 174.600 0.006 0.000 1.000 75 S CA 0.700 58.904 58.200 0.007 0.000 0.964 75 S CB -0.162 63.043 63.200 0.008 0.000 0.763 75 S HN 0.315 nan 8.310 nan 0.000 0.512 76 L N -0.660 120.565 121.223 0.003 0.000 3.039 76 L HA 0.330 4.669 4.340 -0.001 0.000 0.269 76 L C 0.112 176.983 176.870 0.001 0.000 1.169 76 L CA -0.288 54.553 54.840 0.002 0.000 0.986 76 L CB 0.271 42.329 42.059 -0.001 0.000 1.377 76 L HN 0.037 nan 8.230 nan 0.000 0.575 77 K N 1.082 121.483 120.400 0.001 0.000 2.472 77 K HA 0.200 4.519 4.320 -0.001 0.000 0.280 77 K C 1.142 177.743 176.600 0.001 0.000 1.028 77 K CA 0.882 57.169 56.287 -0.000 0.000 1.045 77 K CB 0.319 32.819 32.500 0.000 0.000 0.902 77 K HN 0.242 nan 8.250 nan 0.000 0.478 78 G N 2.292 111.092 108.800 0.000 0.000 2.162 78 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.260 78 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.260 78 G C -0.000 174.901 174.900 0.002 0.000 0.976 78 G CA -0.001 45.100 45.100 0.001 0.000 0.655 78 G HN 0.469 nan 8.290 nan 0.000 0.533 79 R N 0.400 120.902 120.500 0.003 0.000 2.594 79 R HA 0.576 4.915 4.340 -0.001 0.000 0.272 79 R C 0.633 176.936 176.300 0.005 0.000 1.074 79 R CA -0.132 55.971 56.100 0.005 0.000 1.105 79 R CB 0.547 30.851 30.300 0.006 0.000 1.008 79 R HN 0.368 nan 8.270 nan 0.000 0.472 80 K N 2.226 122.631 120.400 0.009 0.000 2.183 80 K HA 0.330 4.649 4.320 -0.001 0.000 0.274 80 K C -1.143 175.468 176.600 0.017 0.000 1.009 80 K CA -0.660 55.634 56.287 0.011 0.000 0.888 80 K CB 0.676 33.183 32.500 0.012 0.000 1.078 80 K HN 0.255 nan 8.250 nan 0.000 0.459 81 L N 6.750 127.983 121.223 0.017 0.000 2.294 81 L HA 0.370 4.709 4.340 -0.001 0.000 0.283 81 L C -1.137 175.759 176.870 0.044 0.000 1.015 81 L CA -0.621 54.236 54.840 0.028 0.000 0.831 81 L CB 1.312 43.378 42.059 0.011 0.000 1.217 81 L HN 0.469 nan 8.230 nan 0.000 0.420 82 V N 1.748 121.700 119.914 0.062 0.000 2.667 82 V HA 0.786 4.905 4.120 -0.001 0.000 0.308 82 V C -0.147 176.019 176.094 0.120 0.000 1.048 82 V CA -0.551 61.792 62.300 0.072 0.000 0.928 82 V CB 1.654 33.507 31.823 0.051 0.000 1.004 82 V HN 0.795 nan 8.190 nan 0.000 0.444 83 S N 3.614 119.391 115.700 0.129 0.000 2.474 83 S HA 0.581 5.050 4.470 -0.001 0.000 0.321 83 S C -0.660 173.972 174.600 0.053 0.000 1.080 83 S CA -0.588 57.708 58.200 0.161 0.000 1.106 83 S CB 0.782 64.145 63.200 0.272 0.000 0.984 83 S HN 1.023 nan 8.310 nan 0.000 0.464 84 L N 4.675 125.886 121.223 -0.019 0.000 2.410 84 L HA 0.413 4.752 4.340 -0.001 0.000 0.273 84 L C -0.095 176.760 176.870 -0.025 0.000 1.152 84 L CA 0.534 55.360 54.840 -0.024 0.000 0.855 84 L CB 0.672 42.693 42.059 -0.062 0.000 1.129 84 L HN 0.621 nan 8.230 nan 0.000 0.463 85 D N 4.565 124.988 120.400 0.038 0.000 2.518 85 D HA 0.137 4.777 4.640 -0.001 0.000 0.230 85 D C 0.973 177.312 176.300 0.064 0.000 1.138 85 D CA -0.026 54.008 54.000 0.057 0.000 0.964 85 D CB 0.286 41.147 40.800 0.102 0.000 1.011 85 D HN 0.641 nan 8.370 nan 0.000 0.517 86 L N 1.591 122.816 121.223 0.003 0.000 2.093 86 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 86 L C 2.524 179.413 176.870 0.031 0.000 1.085 86 L CA 1.208 56.049 54.840 0.002 0.000 0.755 86 L CB -0.333 41.711 42.059 -0.025 0.000 0.904 86 L HN 0.341 nan 8.230 nan 0.000 0.435 87 S N -1.479 114.234 115.700 0.022 0.000 2.383 87 S HA -0.191 4.278 4.470 -0.001 0.000 0.229 87 S C 2.070 176.705 174.600 0.059 0.000 1.030 87 S CA 1.537 59.751 58.200 0.023 0.000 1.002 87 S CB -0.530 62.676 63.200 0.011 0.000 0.829 87 S HN 0.337 nan 8.310 nan 0.000 0.467 88 S N 1.837 117.603 115.700 0.111 0.000 2.383 88 S HA 0.097 4.567 4.470 -0.001 0.000 0.227 88 S C 1.717 176.471 174.600 0.256 0.000 1.026 88 S CA 0.989 59.308 58.200 0.199 0.000 0.981 88 S CB -0.576 62.780 63.200 0.259 0.000 0.818 88 S HN 0.425 nan 8.310 nan 0.000 0.472 89 L N 1.938 123.207 121.223 0.077 0.000 2.017 89 L HA 0.006 4.345 4.340 -0.001 0.000 0.208 89 L C 1.915 178.818 176.870 0.055 0.000 1.073 89 L CA 1.585 56.264 54.840 -0.268 0.000 0.745 89 L CB -0.526 41.280 42.059 -0.421 0.000 0.894 89 L HN 0.261 nan 8.230 nan 0.000 0.432 90 I N -0.435 120.208 120.570 0.122 0.000 2.142 90 I HA -0.307 3.862 4.170 -0.001 0.000 0.240 90 I C 2.577 178.681 176.117 -0.021 0.000 1.078 90 I CA 1.342 62.655 61.300 0.021 0.000 1.343 90 I CB -0.686 37.270 38.000 -0.074 0.000 1.046 90 I HN 0.344 nan 8.210 nan 0.000 0.405 91 A N 0.639 123.465 122.820 0.009 0.000 1.972 91 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 91 A C 2.311 179.908 177.584 0.023 0.000 1.169 91 A CA 1.837 53.877 52.037 0.004 0.000 0.635 91 A CB -1.243 17.770 19.000 0.022 0.000 0.810 91 A HN 0.506 nan 8.150 nan 0.000 0.446 92 G N -1.544 107.301 108.800 0.074 0.000 2.813 92 G HA2 0.415 4.375 3.960 -0.001 0.000 0.209 92 G HA3 0.415 4.375 3.960 -0.001 0.000 0.209 92 G C 0.468 175.406 174.900 0.063 0.000 1.150 92 G CA 0.807 45.967 45.100 0.099 0.000 0.785 92 G HN 0.849 nan 8.290 nan 0.000 0.535 93 A N -0.688 122.155 122.820 0.038 0.000 2.384 93 A HA 0.800 5.119 4.320 -0.001 0.000 0.312 93 A C 0.663 178.186 177.584 -0.101 0.000 1.113 93 A CA -0.610 51.441 52.037 0.023 0.000 0.779 93 A CB 1.825 20.921 19.000 0.160 0.000 1.307 93 A HN -0.030 nan 8.150 nan 0.000 0.436 94 K N -0.535 119.743 120.400 -0.204 0.000 2.474 94 K HA 0.181 4.501 4.320 -0.001 0.000 0.202 94 K C -1.047 175.224 176.600 -0.549 0.000 1.248 94 K CA 0.693 56.710 56.287 -0.449 0.000 0.946 94 K CB 0.359 32.467 32.500 -0.653 0.000 1.102 94 K HN 0.700 nan 8.250 nan 0.000 0.541 95 Y N 0.636 120.941 120.300 0.008 0.000 2.468 95 Y HA 0.373 4.922 4.550 -0.001 0.000 0.342 95 Y C 1.302 177.230 175.900 0.046 0.000 1.021 95 Y CA -0.900 57.206 58.100 0.010 0.000 1.079 95 Y CB 1.390 39.860 38.460 0.017 0.000 1.226 95 Y HN -0.186 nan 8.280 nan 0.000 0.460 96 R N 1.044 121.666 120.500 0.203 0.000 2.103 96 R HA -0.157 4.182 4.340 -0.001 0.000 0.242 96 R C 2.036 178.456 176.300 0.200 0.000 1.142 96 R CA 1.987 58.190 56.100 0.171 0.000 0.960 96 R CB -0.720 29.645 30.300 0.109 0.000 0.858 96 R HN 1.099 nan 8.270 nan 0.000 0.439 97 G N 0.793 109.686 108.800 0.155 0.000 2.480 97 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.216 97 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.216 97 G C 0.880 175.843 174.900 0.105 0.000 1.200 97 G CA 1.436 46.599 45.100 0.105 0.000 0.782 97 G HN 0.680 nan 8.290 nan 0.000 0.554 98 D N -0.587 119.897 120.400 0.141 0.000 2.194 98 D HA -0.046 4.594 4.640 -0.001 0.000 0.204 98 D C 1.996 178.352 176.300 0.094 0.000 0.964 98 D CA 0.302 54.366 54.000 0.107 0.000 0.846 98 D CB -0.453 40.421 40.800 0.123 0.000 0.962 98 D HN 0.310 nan 8.370 nan 0.000 0.490 99 F N 1.690 121.636 119.950 -0.007 0.000 2.069 99 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 99 F C 2.010 177.774 175.800 -0.060 0.000 1.113 99 F CA 1.682 59.649 58.000 -0.055 0.000 1.214 99 F CB -0.175 38.792 39.000 -0.054 0.000 0.978 99 F HN -0.126 nan 8.300 nan 0.000 0.474 100 E N -0.405 119.764 120.200 -0.052 0.000 2.106 100 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 100 E C 2.189 178.691 176.600 -0.163 0.000 0.984 100 E CA 1.259 57.560 56.400 -0.165 0.000 0.806 100 E CB -0.195 29.511 29.700 0.011 0.000 0.750 100 E HN 0.397 nan 8.360 nan 0.000 0.458 101 E N 0.517 120.666 120.200 -0.085 0.000 2.077 101 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 101 E C 2.003 178.542 176.600 -0.102 0.000 0.989 101 E CA 0.899 57.258 56.400 -0.067 0.000 0.800 101 E CB -0.184 29.503 29.700 -0.021 0.000 0.746 101 E HN 0.303 nan 8.360 nan 0.000 0.452 102 R N -0.453 119.962 120.500 -0.141 0.000 2.075 102 R HA -0.019 4.320 4.340 -0.001 0.000 0.232 102 R C 2.525 178.680 176.300 -0.242 0.000 1.126 102 R CA 1.284 57.287 56.100 -0.162 0.000 0.963 102 R CB -0.524 29.670 30.300 -0.177 0.000 0.858 102 R HN 0.203 nan 8.270 nan 0.000 0.435 103 L N 1.755 122.744 121.223 -0.391 0.000 2.056 103 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 103 L C 1.851 178.591 176.870 -0.217 0.000 1.078 103 L CA 1.818 56.424 54.840 -0.390 0.000 0.749 103 L CB -0.277 41.419 42.059 -0.606 0.000 0.901 103 L HN -0.041 nan 8.230 nan 0.000 0.433 104 K N -0.626 119.668 120.400 -0.175 0.000 2.097 104 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 104 K C 2.228 178.786 176.600 -0.071 0.000 1.049 104 K CA 1.588 57.814 56.287 -0.101 0.000 0.933 104 K CB -0.255 32.199 32.500 -0.076 0.000 0.717 104 K HN 0.616 nan 8.250 nan 0.000 0.442 105 S N 1.112 116.770 115.700 -0.070 0.000 2.368 105 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 105 S C 2.040 176.625 174.600 -0.026 0.000 1.030 105 S CA 0.954 59.132 58.200 -0.037 0.000 0.999 105 S CB -0.532 62.653 63.200 -0.024 0.000 0.844 105 S HN 0.190 nan 8.310 nan 0.000 0.459 106 I N 1.496 122.043 120.570 -0.039 0.000 2.179 106 I HA -0.132 4.038 4.170 -0.001 0.000 0.242 106 I C 2.425 178.529 176.117 -0.022 0.000 1.088 106 I CA 1.295 62.585 61.300 -0.016 0.000 1.357 106 I CB -0.370 37.616 38.000 -0.025 0.000 1.051 106 I HN 0.271 nan 8.210 nan 0.000 0.409 107 L N 0.244 121.441 121.223 -0.043 0.000 2.156 107 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 107 L C 2.543 179.402 176.870 -0.019 0.000 1.095 107 L CA 0.988 55.809 54.840 -0.032 0.000 0.770 107 L CB -0.510 41.522 42.059 -0.045 0.000 0.914 107 L HN 0.196 nan 8.230 nan 0.000 0.439 108 K N 0.302 120.689 120.400 -0.021 0.000 2.057 108 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 108 K C 2.257 178.854 176.600 -0.005 0.000 1.049 108 K CA 1.647 57.927 56.287 -0.012 0.000 0.931 108 K CB 0.030 32.522 32.500 -0.014 0.000 0.714 108 K HN 0.100 nan 8.250 nan 0.000 0.440 109 E N -0.046 120.152 120.200 -0.003 0.000 2.085 109 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 109 E C 1.886 178.489 176.600 0.005 0.000 0.994 109 E CA 1.491 57.892 56.400 0.003 0.000 0.801 109 E CB -0.559 29.145 29.700 0.006 0.000 0.743 109 E HN 0.339 nan 8.360 nan 0.000 0.453 110 V N 0.830 120.747 119.914 0.004 0.000 2.261 110 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 110 V C 2.873 178.971 176.094 0.008 0.000 1.047 110 V CA 2.492 64.796 62.300 0.008 0.000 1.015 110 V CB -0.783 31.045 31.823 0.008 0.000 0.642 110 V HN 0.465 nan 8.190 nan 0.000 0.446 111 Q N -0.546 119.258 119.800 0.005 0.000 2.096 111 Q HA -0.261 4.078 4.340 -0.001 0.000 0.204 111 Q C 2.035 178.038 176.000 0.006 0.000 0.982 111 Q CA 1.872 57.679 55.803 0.006 0.000 0.850 111 Q CB -0.189 28.551 28.738 0.004 0.000 0.901 111 Q HN 0.624 nan 8.270 nan 0.000 0.422 112 D N -0.241 120.162 120.400 0.004 0.000 2.218 112 D HA -0.113 4.526 4.640 -0.001 0.000 0.204 112 D C 1.309 177.612 176.300 0.006 0.000 0.976 112 D CA 1.032 55.035 54.000 0.004 0.000 0.853 112 D CB -0.069 40.733 40.800 0.003 0.000 0.939 112 D HN 0.284 nan 8.370 nan 0.000 0.481 113 A N 0.420 123.244 122.820 0.007 0.000 2.209 113 A HA -0.078 4.241 4.320 -0.001 0.000 0.212 113 A C 0.645 178.234 177.584 0.009 0.000 1.158 113 A CA 0.313 52.355 52.037 0.008 0.000 0.742 113 A CB -0.409 18.596 19.000 0.009 0.000 0.790 113 A HN 0.242 nan 8.150 nan 0.000 0.472 114 E N -2.375 117.831 120.200 0.009 0.000 2.269 114 E HA -0.261 4.088 4.350 -0.001 0.000 0.223 114 E C 0.854 177.461 176.600 0.012 0.000 1.244 114 E CA 0.399 56.805 56.400 0.010 0.000 0.713 114 E CB -1.967 27.738 29.700 0.009 0.000 1.178 114 E HN 1.442 nan 8.360 nan 0.000 0.370 115 G N -0.457 108.352 108.800 0.014 0.000 2.176 115 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.232 115 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.232 115 G C 0.699 175.607 174.900 0.014 0.000 0.986 115 G CA 0.284 45.393 45.100 0.015 0.000 0.643 115 G HN 0.259 nan 8.290 nan 0.000 0.522 116 Q N -0.436 119.371 119.800 0.012 0.000 2.435 116 Q HA 0.248 4.587 4.340 -0.001 0.000 0.207 116 Q C 0.931 176.938 176.000 0.012 0.000 0.956 116 Q CA 0.836 56.645 55.803 0.010 0.000 0.917 116 Q CB 0.619 29.362 28.738 0.008 0.000 0.997 116 Q HN 0.520 nan 8.270 nan 0.000 0.497 117 V N 1.077 121.000 119.914 0.015 0.000 2.487 117 V HA 0.337 4.456 4.120 -0.001 0.000 0.298 117 V C -0.236 175.871 176.094 0.023 0.000 1.028 117 V CA -0.707 61.604 62.300 0.018 0.000 0.860 117 V CB 2.140 33.974 31.823 0.017 0.000 0.991 117 V HN -0.235 nan 8.190 nan 0.000 0.427 118 V N 5.805 125.735 119.914 0.027 0.000 2.483 118 V HA 0.539 4.658 4.120 -0.001 0.000 0.295 118 V C -0.113 176.011 176.094 0.051 0.000 1.035 118 V CA -0.512 61.809 62.300 0.035 0.000 0.896 118 V CB 1.755 33.596 31.823 0.030 0.000 0.986 118 V HN 0.914 nan 8.190 nan 0.000 0.447 119 M N 5.338 124.973 119.600 0.058 0.000 2.227 119 M HA 0.561 5.040 4.480 -0.001 0.000 0.335 119 M C -1.506 174.870 176.300 0.126 0.000 1.053 119 M CA -0.613 54.731 55.300 0.073 0.000 0.973 119 M CB 1.309 33.929 32.600 0.034 0.000 1.623 119 M HN 0.639 nan 8.290 nan 0.000 0.434 120 F N 7.036 126.975 119.950 -0.018 0.000 2.411 120 F HA 0.578 5.104 4.527 -0.001 0.000 0.350 120 F C -1.356 174.430 175.800 -0.024 0.000 1.114 120 F CA -0.944 57.041 58.000 -0.026 0.000 1.135 120 F CB 0.523 39.511 39.000 -0.020 0.000 1.120 120 F HN 0.473 nan 8.300 nan 0.000 0.495 121 I N 6.026 126.268 120.570 -0.547 0.000 2.390 121 I HA 0.177 4.346 4.170 -0.001 0.000 0.283 121 I C -0.482 175.120 176.117 -0.858 0.000 1.016 121 I CA -0.823 60.109 61.300 -0.613 0.000 1.151 121 I CB 1.092 38.929 38.000 -0.272 0.000 1.293 121 I HN 0.473 nan 8.210 nan 0.000 0.458 122 D N 5.232 125.015 120.400 -1.028 0.000 2.357 122 D HA 0.069 4.708 4.640 -0.001 0.000 0.242 122 D C 0.356 176.493 176.300 -0.272 0.000 1.153 122 D CA 0.490 54.130 54.000 -0.600 0.000 0.918 122 D CB 0.707 41.282 40.800 -0.375 0.000 1.181 122 D HN 0.549 nan 8.370 nan 0.000 0.435 123 E N 0.671 120.811 120.200 -0.100 0.000 2.269 123 E HA -0.268 4.081 4.350 -0.001 0.000 0.223 123 E C 1.002 177.449 176.600 -0.255 0.000 1.244 123 E CA -0.005 56.341 56.400 -0.090 0.000 0.713 123 E CB -1.298 28.312 29.700 -0.151 0.000 1.178 123 E HN 0.511 nan 8.360 nan 0.000 0.370 124 I N 0.944 121.463 120.570 -0.086 0.000 2.454 124 I HA -0.281 3.889 4.170 -0.001 0.000 0.254 124 I C 2.559 178.645 176.117 -0.052 0.000 1.156 124 I CA 1.660 62.911 61.300 -0.083 0.000 1.433 124 I CB -0.124 37.854 38.000 -0.038 0.000 1.082 124 I HN 0.449 nan 8.210 nan 0.000 0.432 125 H N -0.458 118.626 119.070 0.024 0.000 2.489 125 H HA -0.139 4.417 4.556 -0.001 0.000 0.295 125 H C 1.883 177.093 175.328 -0.197 0.000 1.082 125 H CA 1.587 57.627 56.048 -0.014 0.000 1.295 125 H CB -1.382 28.414 29.762 0.057 0.000 1.380 125 H HN 0.445 nan 8.280 nan 0.000 0.548 126 T N -0.732 113.409 114.554 -0.687 0.000 3.113 126 T HA 0.075 4.424 4.350 -0.001 0.000 0.256 126 T C 1.660 176.209 174.700 -0.251 0.000 1.131 126 T CA 0.609 62.409 62.100 -0.501 0.000 1.074 126 T CB -0.442 68.135 68.868 -0.484 0.000 0.944 126 T HN 0.372 nan 8.240 nan 0.000 0.516 127 V N -0.742 119.071 119.914 -0.169 0.000 3.380 127 V HA 0.431 4.550 4.120 -0.001 0.000 0.307 127 V C 1.631 177.715 176.094 -0.016 0.000 1.434 127 V CA 0.075 62.331 62.300 -0.073 0.000 1.075 127 V CB -0.087 31.701 31.823 -0.060 0.000 0.954 127 V HN 0.388 nan 8.190 nan 0.000 0.444 128 V N -2.023 117.887 119.914 -0.007 0.000 3.647 128 V HA 0.601 4.720 4.120 -0.001 0.000 0.279 128 V C 1.662 177.773 176.094 0.029 0.000 1.314 128 V CA 0.584 62.912 62.300 0.047 0.000 1.125 128 V CB -0.909 30.980 31.823 0.110 0.000 0.907 128 V HN 1.211 nan 8.190 nan 0.000 0.434 129 G N 0.665 109.465 108.800 0.000 0.000 2.305 129 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.287 129 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.287 129 G C 0.634 175.557 174.900 0.037 0.000 1.036 129 G CA 0.510 45.615 45.100 0.009 0.000 0.887 129 G HN 1.622 nan 8.290 nan 0.000 0.505 130 A N -0.920 121.940 122.820 0.068 0.000 2.430 130 A HA 0.679 4.999 4.320 -0.001 0.000 0.243 130 A C 2.031 179.773 177.584 0.263 0.000 1.254 130 A CA 1.329 53.472 52.037 0.177 0.000 0.914 130 A CB 0.040 19.216 19.000 0.292 0.000 0.998 130 A HN 2.359 nan 8.150 nan 0.000 0.515 131 G N -1.916 106.957 108.800 0.121 0.000 2.192 131 G HA2 0.013 3.973 3.960 -0.001 0.000 0.193 131 G HA3 0.013 3.973 3.960 -0.001 0.000 0.193 131 G C 1.152 176.084 174.900 0.053 0.000 0.999 131 G CA 0.568 45.753 45.100 0.141 0.000 0.659 131 G HN 1.241 nan 8.290 nan 0.000 0.503 132 A N -0.366 122.274 122.820 -0.301 0.000 2.015 132 A HA 0.495 4.815 4.320 -0.001 0.000 0.219 132 A C 1.282 178.752 177.584 -0.189 0.000 1.163 132 A CA 1.744 53.502 52.037 -0.465 0.000 0.646 132 A CB 0.019 18.509 19.000 -0.850 0.000 0.806 132 A HN 1.081 nan 8.150 nan 0.000 0.448 133 V N 0.410 120.238 119.914 -0.143 0.000 2.439 133 V HA 0.547 4.667 4.120 -0.001 0.000 0.282 133 V C 0.735 176.794 176.094 -0.058 0.000 1.039 133 V CA -0.779 61.460 62.300 -0.101 0.000 0.913 133 V CB 0.761 32.520 31.823 -0.105 0.000 0.983 133 V HN 0.480 nan 8.190 nan 0.000 0.460 134 A N 3.709 126.498 122.820 -0.051 0.000 2.483 134 A HA 0.211 4.530 4.320 -0.001 0.000 0.238 134 A C 0.602 178.167 177.584 -0.033 0.000 1.070 134 A CA -0.031 51.988 52.037 -0.031 0.000 0.770 134 A CB 0.118 19.099 19.000 -0.031 0.000 1.008 134 A HN 0.840 nan 8.150 nan 0.000 0.497 135 E N 0.665 120.855 120.200 -0.016 0.000 2.465 135 E HA 0.217 4.567 4.350 -0.001 0.000 0.260 135 E C 1.331 177.916 176.600 -0.024 0.000 0.980 135 E CA 1.599 57.990 56.400 -0.015 0.000 0.927 135 E CB 0.280 29.977 29.700 -0.004 0.000 0.934 135 E HN 1.485 nan 8.360 nan 0.000 0.459 136 G N 2.798 111.581 108.800 -0.028 0.000 2.241 136 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.244 136 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.244 136 G C 0.400 175.264 174.900 -0.061 0.000 0.998 136 G CA 0.385 45.465 45.100 -0.032 0.000 0.621 136 G HN 0.888 nan 8.290 nan 0.000 0.519 137 A N 0.265 123.036 122.820 -0.081 0.000 2.271 137 A HA 0.766 5.085 4.320 -0.001 0.000 0.288 137 A C 0.625 178.093 177.584 -0.194 0.000 1.094 137 A CA -0.359 51.598 52.037 -0.133 0.000 0.828 137 A CB 0.409 19.335 19.000 -0.123 0.000 1.091 137 A HN 0.854 nan 8.150 nan 0.000 0.493 138 L N 1.643 122.665 121.223 -0.334 0.000 2.456 138 L HA 0.148 4.487 4.340 -0.001 0.000 0.277 138 L C -0.376 176.212 176.870 -0.469 0.000 1.124 138 L CA -0.044 54.435 54.840 -0.602 0.000 0.880 138 L CB 0.092 41.434 42.059 -1.194 0.000 1.192 138 L HN 0.603 nan 8.230 nan 0.000 0.463 139 D N 2.781 123.064 120.400 -0.194 0.000 2.441 139 D HA 0.318 4.957 4.640 -0.001 0.000 0.231 139 D C 0.727 177.144 176.300 0.195 0.000 1.073 139 D CA -0.346 53.644 54.000 -0.016 0.000 0.850 139 D CB 2.002 42.792 40.800 -0.017 0.000 1.062 139 D HN 0.528 nan 8.370 nan 0.000 0.524 140 A N 3.034 126.005 122.820 0.252 0.000 2.070 140 A HA -0.007 4.313 4.320 -0.001 0.000 0.220 140 A C 2.038 179.670 177.584 0.081 0.000 1.159 140 A CA 1.519 53.694 52.037 0.229 0.000 0.656 140 A CB -0.527 18.560 19.000 0.146 0.000 0.800 140 A HN 0.618 nan 8.150 nan 0.000 0.453 141 G N 0.384 109.214 108.800 0.051 0.000 2.475 141 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.220 141 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.220 141 G C 1.295 176.213 174.900 0.030 0.000 1.125 141 G CA 1.108 46.223 45.100 0.025 0.000 0.755 141 G HN 0.564 nan 8.290 nan 0.000 0.565 142 N N 0.385 119.113 118.700 0.046 0.000 2.205 142 N HA -0.084 4.655 4.740 -0.001 0.000 0.186 142 N C 1.873 177.395 175.510 0.020 0.000 1.015 142 N CA 0.875 53.948 53.050 0.038 0.000 0.862 142 N CB -0.032 38.490 38.487 0.058 0.000 0.986 142 N HN 0.284 nan 8.380 nan 0.000 0.429 143 I N -0.384 120.191 120.570 0.009 0.000 2.947 143 I HA 0.057 4.226 4.170 -0.001 0.000 0.263 143 I C 2.048 178.159 176.117 -0.010 0.000 1.130 143 I CA 0.403 61.693 61.300 -0.017 0.000 1.448 143 I CB -1.007 36.955 38.000 -0.063 0.000 1.222 143 I HN 0.012 nan 8.210 nan 0.000 0.453 144 L N 0.759 121.979 121.223 -0.005 0.000 2.179 144 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 144 L C 2.588 179.476 176.870 0.031 0.000 1.096 144 L CA 0.946 55.790 54.840 0.008 0.000 0.779 144 L CB -0.333 41.727 42.059 0.002 0.000 0.922 144 L HN 0.214 nan 8.230 nan 0.000 0.443 145 K N 0.557 120.973 120.400 0.027 0.000 1.991 145 K HA -0.172 4.147 4.320 -0.001 0.000 0.212 145 K C -0.533 176.079 176.600 0.018 0.000 1.049 145 K CA 1.721 58.025 56.287 0.028 0.000 0.932 145 K CB -0.869 31.643 32.500 0.019 0.000 0.717 145 K HN 0.167 nan 8.250 nan 0.000 0.441 146 P HA -0.161 nan 4.420 nan 0.000 0.217 146 P C 1.507 178.815 177.300 0.013 0.000 1.150 146 P CA 1.549 64.653 63.100 0.007 0.000 0.832 146 P CB -0.112 31.591 31.700 0.004 0.000 0.787 147 M N -1.065 118.545 119.600 0.017 0.000 2.086 147 M HA -0.123 4.356 4.480 -0.001 0.000 0.261 147 M C 2.392 178.718 176.300 0.044 0.000 1.067 147 M CA 1.765 57.079 55.300 0.024 0.000 1.116 147 M CB -0.819 31.792 32.600 0.017 0.000 1.348 147 M HN -0.117 nan 8.290 nan 0.000 0.407 148 L N -0.479 120.784 121.223 0.067 0.000 2.056 148 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 148 L C 2.773 179.683 176.870 0.067 0.000 1.078 148 L CA 1.121 56.033 54.840 0.121 0.000 0.749 148 L CB -0.821 41.364 42.059 0.211 0.000 0.901 148 L HN 0.283 nan 8.230 nan 0.000 0.433 149 A N -0.055 122.772 122.820 0.012 0.000 2.019 149 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 149 A C 2.252 179.829 177.584 -0.012 0.000 1.164 149 A CA 1.297 53.314 52.037 -0.033 0.000 0.644 149 A CB -0.388 18.588 19.000 -0.040 0.000 0.805 149 A HN 0.359 nan 8.150 nan 0.000 0.449 150 R N -1.441 119.064 120.500 0.008 0.000 2.317 150 R HA 0.214 4.554 4.340 -0.001 0.000 0.208 150 R C 1.041 177.354 176.300 0.023 0.000 0.914 150 R CA 0.470 56.577 56.100 0.011 0.000 1.060 150 R CB 0.003 30.309 30.300 0.009 0.000 1.015 150 R HN 0.639 nan 8.270 nan 0.000 0.498 151 G N 1.917 110.741 108.800 0.040 0.000 2.198 151 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.257 151 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.257 151 G C 0.310 175.237 174.900 0.047 0.000 1.042 151 G CA 0.267 45.400 45.100 0.054 0.000 0.791 151 G HN 0.453 nan 8.290 nan 0.000 0.502 152 E N -1.003 119.222 120.200 0.042 0.000 2.489 152 E HA 0.296 4.646 4.350 -0.001 0.000 0.193 152 E C 0.922 177.542 176.600 0.033 0.000 1.057 152 E CA 0.231 56.650 56.400 0.031 0.000 0.866 152 E CB 0.368 30.081 29.700 0.022 0.000 0.916 152 E HN 0.575 nan 8.360 nan 0.000 0.500 153 L N 0.873 122.124 121.223 0.047 0.000 2.381 153 L HA 0.432 4.771 4.340 -0.001 0.000 0.268 153 L C -0.190 176.711 176.870 0.052 0.000 0.997 153 L CA -0.869 53.997 54.840 0.044 0.000 0.818 153 L CB 2.160 44.246 42.059 0.044 0.000 1.310 153 L HN -0.172 nan 8.230 nan 0.000 0.416 154 R N 1.557 122.082 120.500 0.041 0.000 2.210 154 R HA 0.412 4.751 4.340 -0.001 0.000 0.338 154 R C -0.939 175.385 176.300 0.040 0.000 1.062 154 R CA -0.243 55.882 56.100 0.041 0.000 0.902 154 R CB 1.013 31.332 30.300 0.033 0.000 1.050 154 R HN 0.511 nan 8.270 nan 0.000 0.461 155 C N 5.150 124.473 119.300 0.039 0.000 2.686 155 C HA 0.583 5.042 4.460 -0.001 0.000 0.318 155 C C -0.497 174.496 174.990 0.006 0.000 1.160 155 C CA -0.852 58.182 59.018 0.026 0.000 1.396 155 C CB 0.824 28.573 27.740 0.015 0.000 1.924 155 C HN 0.966 nan 8.230 nan 0.000 0.471 156 I N 5.035 125.640 120.570 0.058 0.000 2.441 156 I HA 0.793 4.963 4.170 -0.001 0.000 0.295 156 I C 0.302 176.516 176.117 0.162 0.000 0.994 156 I CA 0.349 61.700 61.300 0.084 0.000 1.144 156 I CB 1.575 39.640 38.000 0.108 0.000 1.314 156 I HN 0.870 nan 8.210 nan 0.000 0.445 157 G N 4.992 113.813 108.800 0.035 0.000 2.568 157 G HA2 0.847 4.806 3.960 -0.001 0.000 0.313 157 G HA3 0.847 4.806 3.960 -0.001 0.000 0.313 157 G C -1.739 173.266 174.900 0.174 0.000 1.227 157 G CA -0.618 44.489 45.100 0.011 0.000 0.979 157 G HN 0.917 nan 8.290 nan 0.000 0.486 158 A N -0.464 122.447 122.820 0.152 0.000 2.486 158 A HA 0.918 5.237 4.320 -0.001 0.000 0.300 158 A C -0.391 177.282 177.584 0.150 0.000 1.048 158 A CA -0.184 51.969 52.037 0.193 0.000 0.696 158 A CB 2.057 21.264 19.000 0.346 0.000 1.278 158 A HN 1.431 nan 8.150 nan 0.000 0.405 159 T N -0.487 114.165 114.554 0.162 0.000 2.658 159 T HA 0.667 5.016 4.350 -0.001 0.000 0.305 159 T C -0.272 174.507 174.700 0.131 0.000 1.551 159 T CA 0.378 62.600 62.100 0.205 0.000 0.985 159 T CB 0.930 69.999 68.868 0.335 0.000 1.731 159 T HN 1.734 nan 8.240 nan 0.000 0.486 160 T N -0.123 114.490 114.554 0.098 0.000 2.902 160 T HA 0.545 4.894 4.350 -0.001 0.000 0.280 160 T C 1.568 176.321 174.700 0.088 0.000 0.992 160 T CA -0.215 61.923 62.100 0.064 0.000 1.015 160 T CB 0.934 69.821 68.868 0.031 0.000 1.044 160 T HN 0.356 nan 8.240 nan 0.000 0.520 161 V N 1.834 121.787 119.914 0.065 0.000 2.287 161 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 161 V C 3.133 179.299 176.094 0.121 0.000 1.053 161 V CA 2.617 64.968 62.300 0.086 0.000 1.027 161 V CB -1.298 30.551 31.823 0.043 0.000 0.646 161 V HN 1.111 nan 8.190 nan 0.000 0.447 162 S N -0.121 115.614 115.700 0.059 0.000 2.383 162 S HA -0.234 4.235 4.470 -0.001 0.000 0.227 162 S C 1.803 176.406 174.600 0.005 0.000 1.026 162 S CA 1.658 59.872 58.200 0.024 0.000 0.981 162 S CB -0.470 62.729 63.200 -0.001 0.000 0.818 162 S HN 0.718 nan 8.310 nan 0.000 0.472 163 E N -0.039 120.167 120.200 0.010 0.000 2.152 163 E HA -0.051 4.298 4.350 -0.001 0.000 0.192 163 E C 1.791 178.482 176.600 0.152 0.000 0.983 163 E CA 1.011 57.413 56.400 0.004 0.000 0.818 163 E CB -0.306 29.173 29.700 -0.368 0.000 0.758 163 E HN 0.732 nan 8.360 nan 0.000 0.467 164 Y N 1.776 122.117 120.300 0.068 0.000 2.145 164 Y HA -0.215 4.334 4.550 -0.001 0.000 0.286 164 Y C 2.101 178.047 175.900 0.077 0.000 1.145 164 Y CA 1.685 59.858 58.100 0.121 0.000 1.148 164 Y CB 0.068 38.591 38.460 0.105 0.000 0.981 164 Y HN -0.180 nan 8.280 nan 0.000 0.507 165 R N -0.153 120.397 120.500 0.084 0.000 2.096 165 R HA -0.178 4.161 4.340 -0.001 0.000 0.235 165 R C 2.309 178.508 176.300 -0.169 0.000 1.127 165 R CA 1.861 57.937 56.100 -0.040 0.000 0.968 165 R CB -0.295 30.032 30.300 0.045 0.000 0.861 165 R HN 0.516 nan 8.270 nan 0.000 0.440 166 Q N -0.775 118.887 119.800 -0.230 0.000 2.016 166 Q HA -0.089 4.250 4.340 -0.001 0.000 0.200 166 Q C 1.288 176.972 176.000 -0.527 0.000 0.978 166 Q CA 1.502 57.012 55.803 -0.488 0.000 0.833 166 Q CB 0.089 28.328 28.738 -0.832 0.000 0.895 166 Q HN 0.278 nan 8.270 nan 0.000 0.427 167 F N -1.662 118.249 119.950 -0.066 0.000 2.717 167 F HA 0.230 4.757 4.527 -0.000 0.000 0.297 167 F C 1.534 177.286 175.800 -0.080 0.000 1.113 167 F CA 0.200 58.181 58.000 -0.032 0.000 1.319 167 F CB 0.498 39.536 39.000 0.063 0.000 1.097 167 F HN -0.025 nan 8.300 nan 0.000 0.595 168 I N -1.521 119.008 120.570 -0.068 0.000 3.443 168 I HA 0.040 4.209 4.170 -0.001 0.000 0.277 168 I C 0.876 176.771 176.117 -0.369 0.000 1.169 168 I CA -0.001 61.178 61.300 -0.202 0.000 1.419 168 I CB 0.074 37.970 38.000 -0.173 0.000 1.331 168 I HN -0.196 nan 8.210 nan 0.000 0.458 169 E N 2.558 122.396 120.200 -0.604 0.000 2.452 169 E HA -0.090 4.259 4.350 -0.001 0.000 0.261 169 E C 0.035 176.526 176.600 -0.183 0.000 0.987 169 E CA 0.709 56.897 56.400 -0.355 0.000 0.926 169 E CB 0.307 29.843 29.700 -0.273 0.000 0.934 169 E HN 0.176 nan 8.360 nan 0.000 0.452 170 K N 1.270 121.602 120.400 -0.114 0.000 3.576 170 K HA -0.175 4.144 4.320 -0.001 0.000 0.266 170 K C -0.408 176.148 176.600 -0.073 0.000 0.969 170 K CA 1.135 57.376 56.287 -0.078 0.000 1.137 170 K CB -0.873 31.583 32.500 -0.074 0.000 1.294 170 K HN 0.559 nan 8.250 nan 0.000 0.536 171 D N 1.857 122.200 120.400 -0.094 0.000 2.453 171 D HA 0.125 4.764 4.640 -0.001 0.000 0.223 171 D C 0.677 176.914 176.300 -0.105 0.000 1.183 171 D CA 0.252 54.199 54.000 -0.090 0.000 0.933 171 D CB 0.707 41.450 40.800 -0.095 0.000 1.038 171 D HN 0.165 nan 8.370 nan 0.000 0.513 172 K N 1.992 122.347 120.400 -0.075 0.000 2.103 172 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 172 K C 1.855 178.403 176.600 -0.087 0.000 1.048 172 K CA 1.292 57.539 56.287 -0.066 0.000 0.930 172 K CB 0.118 32.592 32.500 -0.042 0.000 0.716 172 K HN 0.405 nan 8.250 nan 0.000 0.444 173 A N 1.337 124.099 122.820 -0.095 0.000 1.877 173 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 173 A C 2.106 179.572 177.584 -0.196 0.000 1.186 173 A CA 1.309 53.280 52.037 -0.109 0.000 0.620 173 A CB -0.565 18.384 19.000 -0.085 0.000 0.822 173 A HN 0.153 nan 8.150 nan 0.000 0.443 174 L N -1.053 119.994 121.223 -0.293 0.000 2.072 174 L HA -0.135 4.204 4.340 -0.001 0.000 0.205 174 L C 2.573 179.051 176.870 -0.652 0.000 1.079 174 L CA 1.301 55.754 54.840 -0.644 0.000 0.752 174 L CB -0.652 41.012 42.059 -0.658 0.000 0.906 174 L HN 0.444 nan 8.230 nan 0.000 0.436 175 E N 0.088 120.109 120.200 -0.299 0.000 2.130 175 E HA -0.297 4.053 4.350 -0.001 0.000 0.196 175 E C 2.214 178.791 176.600 -0.040 0.000 0.998 175 E CA 1.236 57.580 56.400 -0.093 0.000 0.806 175 E CB -0.049 29.634 29.700 -0.029 0.000 0.738 175 E HN 0.208 nan 8.360 nan 0.000 0.459 176 R N 1.028 121.481 120.500 -0.077 0.000 2.115 176 R HA -0.069 4.271 4.340 -0.001 0.000 0.230 176 R C 1.923 178.227 176.300 0.006 0.000 1.111 176 R CA 1.291 57.376 56.100 -0.025 0.000 0.976 176 R CB 0.063 30.343 30.300 -0.034 0.000 0.870 176 R HN -0.026 nan 8.270 nan 0.000 0.445 177 R N -0.727 119.747 120.500 -0.042 0.000 2.173 177 R HA 0.097 4.436 4.340 -0.001 0.000 0.208 177 R C -0.101 176.411 176.300 0.353 0.000 1.035 177 R CA 0.337 56.490 56.100 0.089 0.000 1.004 177 R CB 0.052 30.374 30.300 0.037 0.000 0.917 177 R HN 0.087 nan 8.270 nan 0.000 0.462 178 F N 0.944 120.944 119.950 0.083 0.000 2.422 178 F HA 0.361 4.888 4.527 -0.001 0.000 0.333 178 F C 0.441 176.289 175.800 0.080 0.000 1.095 178 F CA -1.951 56.108 58.000 0.099 0.000 1.038 178 F CB 0.956 40.055 39.000 0.165 0.000 1.156 178 F HN -0.215 nan 8.300 nan 0.000 0.483 179 Q N 2.209 122.145 119.800 0.227 0.000 2.327 179 Q HA 0.293 4.632 4.340 -0.001 0.000 0.270 179 Q C -1.088 174.936 176.000 0.039 0.000 1.022 179 Q CA -0.534 55.337 55.803 0.113 0.000 0.773 179 Q CB 1.294 30.075 28.738 0.070 0.000 1.251 179 Q HN 0.627 nan 8.270 nan 0.000 0.457 180 Q N 3.259 123.051 119.800 -0.012 0.000 2.337 180 Q HA 0.326 4.665 4.340 -0.001 0.000 0.270 180 Q C -0.452 175.500 176.000 -0.080 0.000 1.002 180 Q CA 0.404 56.132 55.803 -0.125 0.000 0.888 180 Q CB 0.968 29.554 28.738 -0.253 0.000 1.222 180 Q HN 0.616 nan 8.270 nan 0.000 0.400 181 I N 3.510 124.031 120.570 -0.082 0.000 2.420 181 I HA 0.148 4.318 4.170 -0.001 0.000 0.282 181 I C -0.931 175.149 176.117 -0.061 0.000 1.019 181 I CA -0.917 60.349 61.300 -0.057 0.000 1.130 181 I CB 1.111 39.086 38.000 -0.042 0.000 1.262 181 I HN 0.398 nan 8.210 nan 0.000 0.454 182 L N 8.688 129.878 121.223 -0.056 0.000 2.360 182 L HA 0.317 4.657 4.340 -0.001 0.000 0.276 182 L C -0.369 176.483 176.870 -0.030 0.000 1.121 182 L CA 0.224 55.036 54.840 -0.047 0.000 0.845 182 L CB 1.043 43.078 42.059 -0.041 0.000 1.143 182 L HN 0.317 nan 8.230 nan 0.000 0.452 183 V N 6.449 126.350 119.914 -0.023 0.000 2.293 183 V HA 0.288 4.408 4.120 -0.001 0.000 0.275 183 V C 0.747 176.835 176.094 -0.009 0.000 1.021 183 V CA -0.364 61.926 62.300 -0.016 0.000 0.815 183 V CB 0.613 32.429 31.823 -0.013 0.000 1.025 183 V HN 0.894 nan 8.190 nan 0.000 0.448 184 E N 2.630 122.824 120.200 -0.009 0.000 2.086 184 E HA 0.041 4.390 4.350 -0.001 0.000 0.190 184 E C 0.271 176.869 176.600 -0.003 0.000 0.975 184 E CA 0.599 56.995 56.400 -0.006 0.000 0.813 184 E CB 0.400 30.096 29.700 -0.007 0.000 0.768 184 E HN 0.700 nan 8.360 nan 0.000 0.457 185 Q N 0.294 120.092 119.800 -0.004 0.000 2.413 185 Q HA 0.353 4.692 4.340 -0.001 0.000 0.276 185 Q C -2.617 173.381 176.000 -0.003 0.000 1.099 185 Q CA -2.330 53.472 55.803 -0.002 0.000 0.814 185 Q CB 2.151 30.887 28.738 -0.003 0.000 1.379 185 Q HN -0.085 nan 8.270 nan 0.000 0.436 186 P HA 0.138 nan 4.420 nan 0.000 0.272 186 P C -0.916 176.381 177.300 -0.004 0.000 1.230 186 P CA -0.090 63.010 63.100 -0.001 0.000 0.788 186 P CB 1.059 32.759 31.700 0.001 0.000 0.949 187 S N 0.000 115.697 115.700 -0.006 0.000 2.498 187 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 187 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 187 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517