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 2fyw_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXLASEVIQ AYEAFCPQEF SXEGDSRGLQ IGTLDKGIQR VXVALDIREE DATA SEQUENCE TVAEAIEKGV DLIIVKHAPI FRPIKDLLAS RPQNQIYIDL IKHDIAVYVS DATA SEQUENCE HTNIDIVENG LNDWFCQXLG IEETTYLQET GPERGIGRIG NIQPQTFWEL DATA SEQUENCE AQQVKQVFDL DSLRXVHYQE DDLQKPISRV AICGGSGQSF YKDALAKGAD DATA SEQUENCE VYITGDIYYH TAQDXLSDGL LALDPGHYIE VIFVEKIAAL LSQWKEDKGW DATA SEQUENCE SIDILPSQAS TNPFHHI 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.500 175.510 -0.016 0.000 1.280 -1 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 -1 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 3 A N 1.245 123.990 122.820 -0.125 0.000 1.986 3 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 3 A C 2.102 179.594 177.584 -0.153 0.000 1.171 3 A CA 2.406 54.364 52.037 -0.131 0.000 0.640 3 A CB -0.468 18.484 19.000 -0.081 0.000 0.811 3 A HN 0.909 nan 8.150 nan 0.000 0.451 4 S N -0.155 115.470 115.700 -0.124 0.000 2.442 4 S HA -0.170 4.300 4.470 -0.001 0.000 0.236 4 S C 1.506 176.023 174.600 -0.138 0.000 1.007 4 S CA 1.347 59.479 58.200 -0.112 0.000 0.965 4 S CB -0.344 62.813 63.200 -0.072 0.000 0.773 4 S HN 0.747 nan 8.310 nan 0.000 0.504 5 E N 0.997 121.082 120.200 -0.191 0.000 2.122 5 E HA 0.013 4.363 4.350 -0.001 0.000 0.190 5 E C 2.098 178.498 176.600 -0.332 0.000 0.977 5 E CA 0.799 57.056 56.400 -0.239 0.000 0.820 5 E CB -0.309 29.226 29.700 -0.275 0.000 0.770 5 E HN 0.380 nan 8.360 nan 0.000 0.462 6 V N 1.950 121.610 119.914 -0.425 0.000 2.282 6 V HA -0.281 3.838 4.120 -0.001 0.000 0.249 6 V C 2.246 178.297 176.094 -0.071 0.000 1.057 6 V CA 1.374 63.464 62.300 -0.350 0.000 1.032 6 V CB -0.430 31.233 31.823 -0.268 0.000 0.645 6 V HN 0.271 nan 8.190 nan 0.000 0.447 7 I N -0.238 120.242 120.570 -0.149 0.000 2.252 7 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 7 I C 2.599 178.712 176.117 -0.007 0.000 1.102 7 I CA 1.364 62.559 61.300 -0.175 0.000 1.385 7 I CB -1.346 36.427 38.000 -0.378 0.000 1.064 7 I HN 0.428 nan 8.210 nan 0.000 0.414 8 Q N 0.329 120.109 119.800 -0.034 0.000 2.096 8 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 8 Q C 2.400 178.407 176.000 0.011 0.000 0.982 8 Q CA 2.120 57.919 55.803 -0.008 0.000 0.850 8 Q CB -0.201 28.511 28.738 -0.044 0.000 0.901 8 Q HN 0.559 nan 8.270 nan 0.000 0.422 9 A N 0.052 122.881 122.820 0.015 0.000 1.858 9 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 9 A C 1.883 179.514 177.584 0.078 0.000 1.190 9 A CA 1.458 53.459 52.037 -0.059 0.000 0.617 9 A CB -1.034 18.006 19.000 0.067 0.000 0.827 9 A HN 0.528 nan 8.150 nan 0.000 0.443 10 Y N 0.690 121.164 120.300 0.290 0.000 2.114 10 Y HA -0.248 4.301 4.550 -0.001 0.000 0.282 10 Y C 2.286 178.407 175.900 0.368 0.000 1.165 10 Y CA 2.446 60.839 58.100 0.489 0.000 1.148 10 Y CB -0.242 38.412 38.460 0.323 0.000 0.972 10 Y HN 0.474 nan 8.280 nan 0.000 0.504 11 E N -0.603 119.744 120.200 0.245 0.000 2.208 11 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 11 E C 2.264 178.836 176.600 -0.047 0.000 0.988 11 E CA 0.570 57.027 56.400 0.096 0.000 0.828 11 E CB -0.199 29.582 29.700 0.135 0.000 0.763 11 E HN 0.578 nan 8.360 nan 0.000 0.478 12 A N 0.897 123.707 122.820 -0.017 0.000 1.902 12 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 12 A C 1.926 179.491 177.584 -0.031 0.000 1.181 12 A CA 1.046 53.053 52.037 -0.049 0.000 0.623 12 A CB -0.616 18.352 19.000 -0.053 0.000 0.818 12 A HN 0.388 nan 8.150 nan 0.000 0.443 13 F N -0.276 119.622 119.950 -0.086 0.000 2.084 13 F HA -0.049 4.478 4.527 -0.001 0.000 0.296 13 F C 1.239 176.914 175.800 -0.208 0.000 1.111 13 F CA 1.220 59.183 58.000 -0.061 0.000 1.224 13 F CB -0.385 38.695 39.000 0.133 0.000 0.991 13 F HN 0.220 nan 8.300 nan 0.000 0.471 14 C N 3.672 122.542 119.300 -0.718 0.000 2.814 14 C HA 0.517 4.977 4.460 -0.001 0.000 0.269 14 C C -2.611 172.118 174.990 -0.436 0.000 1.090 14 C CA -2.328 56.200 59.018 -0.817 0.000 1.492 14 C CB -0.789 26.417 27.740 -0.890 0.000 1.825 14 C HN 0.128 nan 8.230 nan 0.000 0.442 15 P HA 0.144 nan 4.420 nan 0.000 0.271 15 P C 0.616 177.835 177.300 -0.134 0.000 1.216 15 P CA 0.392 63.263 63.100 -0.382 0.000 0.776 15 P CB 0.598 31.894 31.700 -0.674 0.000 0.881 16 Q N 1.778 121.595 119.800 0.028 0.000 2.152 16 Q HA -0.238 4.102 4.340 -0.001 0.000 0.206 16 Q C 1.681 177.734 176.000 0.089 0.000 0.985 16 Q CA 1.516 57.371 55.803 0.088 0.000 0.863 16 Q CB -0.091 28.712 28.738 0.107 0.000 0.904 16 Q HN 0.580 nan 8.270 nan 0.000 0.422 17 E N -0.137 120.120 120.200 0.095 0.000 2.338 17 E HA -0.159 4.191 4.350 -0.001 0.000 0.197 17 E C 1.300 178.071 176.600 0.285 0.000 1.007 17 E CA 0.764 57.260 56.400 0.159 0.000 0.849 17 E CB -0.281 29.510 29.700 0.153 0.000 0.774 17 E HN 0.338 nan 8.360 nan 0.000 0.506 18 F N 2.117 122.040 119.950 -0.045 0.000 2.699 18 F HA 0.102 4.629 4.527 -0.001 0.000 0.298 18 F C 1.323 177.080 175.800 -0.072 0.000 1.154 18 F CA -0.560 57.392 58.000 -0.080 0.000 1.457 18 F CB -0.584 38.346 39.000 -0.118 0.000 1.106 18 F HN -0.217 nan 8.300 nan 0.000 0.585 22 G N 2.757 111.590 108.800 0.054 0.000 2.253 22 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.251 22 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.251 22 G C 0.005 174.955 174.900 0.083 0.000 0.998 22 G CA 0.518 45.656 45.100 0.063 0.000 0.621 22 G HN 0.709 nan 8.290 nan 0.000 0.524 23 D N 1.402 121.859 120.400 0.096 0.000 2.389 23 D HA 0.533 5.173 4.640 -0.001 0.000 0.247 23 D C 0.937 177.303 176.300 0.110 0.000 1.128 23 D CA 0.296 54.378 54.000 0.136 0.000 0.884 23 D CB 0.725 41.613 40.800 0.147 0.000 1.194 23 D HN 0.193 nan 8.370 nan 0.000 0.441 24 S N 3.214 118.983 115.700 0.115 0.000 2.558 24 S HA 0.148 4.617 4.470 -0.001 0.000 0.291 24 S C 0.268 174.894 174.600 0.044 0.000 1.306 24 S CA 0.005 58.243 58.200 0.064 0.000 1.056 24 S CB 0.251 63.480 63.200 0.048 0.000 0.836 24 S HN 0.536 nan 8.310 nan 0.000 0.504 25 R N 0.865 121.359 120.500 -0.010 0.000 2.579 25 R HA 0.552 4.892 4.340 -0.001 0.000 0.260 25 R C -0.077 176.142 176.300 -0.135 0.000 1.103 25 R CA -0.032 56.032 56.100 -0.060 0.000 0.942 25 R CB 0.372 30.676 30.300 0.006 0.000 1.251 25 R HN 1.024 nan 8.270 nan 0.000 0.450 26 G N 1.669 110.248 108.800 -0.370 0.000 2.584 26 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.229 26 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.229 26 G C -1.107 173.627 174.900 -0.277 0.000 1.320 26 G CA -0.153 44.711 45.100 -0.393 0.000 0.891 26 G HN 0.743 nan 8.290 nan 0.000 0.573 27 L N 0.792 122.061 121.223 0.077 0.000 2.380 27 L HA 0.593 4.933 4.340 -0.001 0.000 0.273 27 L C 1.438 178.330 176.870 0.036 0.000 1.138 27 L CA 0.903 55.825 54.840 0.138 0.000 0.832 27 L CB 1.188 43.358 42.059 0.185 0.000 1.124 27 L HN 0.759 nan 8.230 nan 0.000 0.454 28 Q N 3.940 123.756 119.800 0.026 0.000 2.471 28 Q HA 0.403 4.742 4.340 -0.001 0.000 0.259 28 Q C -0.623 175.360 176.000 -0.029 0.000 0.850 28 Q CA 0.237 56.032 55.803 -0.013 0.000 0.981 28 Q CB 1.123 29.850 28.738 -0.018 0.000 1.180 28 Q HN 0.576 nan 8.270 nan 0.000 0.571 29 I N 0.439 121.011 120.570 0.002 0.000 2.499 29 I HA 0.475 4.645 4.170 -0.001 0.000 0.288 29 I C 0.249 176.380 176.117 0.023 0.000 1.048 29 I CA -0.443 60.854 61.300 -0.006 0.000 1.062 29 I CB 1.971 39.978 38.000 0.013 0.000 1.238 29 I HN 0.317 nan 8.210 nan 0.000 0.426 30 G N 4.210 113.017 108.800 0.012 0.000 2.484 30 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.225 30 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.225 30 G C -0.411 174.501 174.900 0.020 0.000 1.250 30 G CA -0.050 45.062 45.100 0.020 0.000 0.926 30 G HN 0.711 nan 8.290 nan 0.000 0.581 31 T N -0.756 113.811 114.554 0.021 0.000 2.896 31 T HA 0.664 5.014 4.350 -0.001 0.000 0.297 31 T C 0.515 175.223 174.700 0.013 0.000 1.108 31 T CA -0.175 61.935 62.100 0.016 0.000 1.004 31 T CB 1.363 70.234 68.868 0.006 0.000 1.159 31 T HN 0.920 nan 8.240 nan 0.000 0.499 32 L N 2.208 123.435 121.223 0.006 0.000 3.014 32 L HA 0.392 4.732 4.340 -0.001 0.000 0.263 32 L C 0.832 177.685 176.870 -0.028 0.000 1.207 32 L CA -0.097 54.734 54.840 -0.015 0.000 1.017 32 L CB 0.347 42.394 42.059 -0.021 0.000 1.360 32 L HN 0.567 nan 8.230 nan 0.000 0.560 33 D N -0.072 120.317 120.400 -0.019 0.000 2.350 33 D HA 0.068 4.707 4.640 -0.001 0.000 0.213 33 D C 0.674 176.958 176.300 -0.026 0.000 1.031 33 D CA 0.442 54.428 54.000 -0.023 0.000 0.861 33 D CB 0.700 41.491 40.800 -0.015 0.000 0.926 33 D HN 0.089 nan 8.370 nan 0.000 0.520 34 K N 0.756 121.141 120.400 -0.024 0.000 2.095 34 K HA 0.457 4.777 4.320 -0.001 0.000 0.252 34 K C 0.624 177.203 176.600 -0.035 0.000 0.977 34 K CA -0.621 55.651 56.287 -0.024 0.000 0.900 34 K CB 1.232 33.724 32.500 -0.014 0.000 1.060 34 K HN -0.104 nan 8.250 nan 0.000 0.449 35 G N 1.154 109.934 108.800 -0.033 0.000 2.483 35 G HA2 0.454 4.414 3.960 -0.001 0.000 0.248 35 G HA3 0.454 4.414 3.960 -0.001 0.000 0.248 35 G C 0.163 175.043 174.900 -0.033 0.000 1.248 35 G CA -0.324 44.751 45.100 -0.041 0.000 0.838 35 G HN 0.592 nan 8.290 nan 0.000 0.566 36 I N -1.994 118.552 120.570 -0.041 0.000 3.239 36 I HA 0.527 4.697 4.170 -0.001 0.000 0.314 36 I C 0.389 176.495 176.117 -0.018 0.000 1.126 36 I CA -1.180 60.105 61.300 -0.026 0.000 0.973 36 I CB 2.106 40.088 38.000 -0.030 0.000 1.252 36 I HN 0.446 nan 8.210 nan 0.000 0.463 37 Q N 0.519 120.318 119.800 -0.002 0.000 2.511 37 Q HA 0.376 4.716 4.340 -0.001 0.000 0.236 37 Q C -0.048 175.965 176.000 0.021 0.000 0.893 37 Q CA 0.324 56.133 55.803 0.011 0.000 0.947 37 Q CB 1.041 29.788 28.738 0.016 0.000 1.110 37 Q HN 0.582 nan 8.270 nan 0.000 0.591 38 R N 0.556 121.068 120.500 0.021 0.000 2.628 38 R HA 0.559 4.898 4.340 -0.001 0.000 0.288 38 R C -0.989 175.328 176.300 0.028 0.000 0.980 38 R CA -0.305 55.813 56.100 0.030 0.000 0.891 38 R CB 2.510 32.828 30.300 0.029 0.000 1.188 38 R HN -0.121 nan 8.270 nan 0.000 0.450 42 A N 2.286 125.263 122.820 0.262 0.000 2.556 42 A HA 0.910 5.229 4.320 -0.001 0.000 0.294 42 A C -0.171 177.586 177.584 0.289 0.000 1.091 42 A CA -0.380 51.799 52.037 0.237 0.000 0.704 42 A CB 1.870 20.970 19.000 0.166 0.000 1.300 42 A HN 1.097 nan 8.150 nan 0.000 0.406 43 L N 0.152 121.501 121.223 0.210 0.000 2.068 43 L HA 0.260 4.599 4.340 -0.001 0.000 0.204 43 L C -0.058 176.899 176.870 0.145 0.000 1.076 43 L CA 1.942 56.860 54.840 0.130 0.000 0.753 43 L CB -0.199 41.957 42.059 0.161 0.000 0.910 43 L HN 0.713 nan 8.230 nan 0.000 0.439 44 D N -1.400 119.109 120.400 0.182 0.000 2.552 44 D HA 0.416 5.056 4.640 -0.001 0.000 0.239 44 D C -0.801 175.572 176.300 0.121 0.000 1.139 44 D CA -0.291 53.804 54.000 0.158 0.000 0.914 44 D CB 2.087 42.967 40.800 0.134 0.000 1.461 44 D HN -0.090 nan 8.370 nan 0.000 0.462 45 I N 1.966 122.596 120.570 0.100 0.000 2.371 45 I HA 0.264 4.433 4.170 -0.001 0.000 0.282 45 I C 0.248 176.398 176.117 0.055 0.000 1.031 45 I CA -0.608 60.744 61.300 0.086 0.000 1.180 45 I CB 0.573 38.633 38.000 0.100 0.000 1.336 45 I HN -0.047 nan 8.210 nan 0.000 0.467 46 R N 3.566 124.090 120.500 0.041 0.000 2.867 46 R HA 0.407 4.746 4.340 -0.001 0.000 0.227 46 R C 0.954 177.259 176.300 0.008 0.000 1.372 46 R CA -0.875 55.231 56.100 0.010 0.000 1.083 46 R CB 0.258 30.556 30.300 -0.003 0.000 1.596 46 R HN 0.349 nan 8.270 nan 0.000 0.522 47 E N 1.252 121.448 120.200 -0.007 0.000 2.070 47 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 47 E C 1.516 178.118 176.600 0.003 0.000 1.004 47 E CA 1.435 57.832 56.400 -0.005 0.000 0.805 47 E CB 0.086 29.778 29.700 -0.013 0.000 0.744 47 E HN 0.400 nan 8.360 nan 0.000 0.451 48 E N -0.083 120.122 120.200 0.008 0.000 2.153 48 E HA -0.105 4.244 4.350 -0.001 0.000 0.194 48 E C 2.107 178.721 176.600 0.023 0.000 0.988 48 E CA 1.233 57.642 56.400 0.014 0.000 0.811 48 E CB -0.366 29.345 29.700 0.019 0.000 0.746 48 E HN 0.309 nan 8.360 nan 0.000 0.466 49 T N 0.823 115.398 114.554 0.035 0.000 2.788 49 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 49 T C 2.152 176.872 174.700 0.033 0.000 1.044 49 T CA 1.060 63.188 62.100 0.047 0.000 1.139 49 T CB -0.205 68.702 68.868 0.066 0.000 0.867 49 T HN -0.024 nan 8.240 nan 0.000 0.454 50 V N 1.653 121.581 119.914 0.024 0.000 2.307 50 V HA -0.145 3.975 4.120 -0.001 0.000 0.245 50 V C 2.920 178.999 176.094 -0.025 0.000 1.045 50 V CA 1.701 64.008 62.300 0.012 0.000 1.024 50 V CB -1.230 30.605 31.823 0.020 0.000 0.651 50 V HN 0.529 nan 8.190 nan 0.000 0.449 51 A N -0.464 122.341 122.820 -0.026 0.000 1.865 51 A HA -0.308 4.012 4.320 -0.001 0.000 0.217 51 A C 2.298 179.860 177.584 -0.037 0.000 1.191 51 A CA 2.182 54.193 52.037 -0.044 0.000 0.623 51 A CB -0.645 18.341 19.000 -0.025 0.000 0.826 51 A HN 0.621 nan 8.150 nan 0.000 0.444 52 E N -0.192 120.002 120.200 -0.011 0.000 2.085 52 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 52 E C 2.146 178.743 176.600 -0.004 0.000 0.994 52 E CA 1.216 57.616 56.400 -0.000 0.000 0.801 52 E CB -0.265 29.446 29.700 0.019 0.000 0.743 52 E HN 0.538 nan 8.360 nan 0.000 0.453 53 A N 0.866 123.685 122.820 -0.001 0.000 1.933 53 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 53 A C 2.150 179.720 177.584 -0.023 0.000 1.175 53 A CA 1.120 53.159 52.037 0.003 0.000 0.628 53 A CB -0.484 18.530 19.000 0.023 0.000 0.814 53 A HN 0.323 nan 8.150 nan 0.000 0.444 54 I N -0.908 119.616 120.570 -0.078 0.000 2.202 54 I HA -0.187 3.982 4.170 -0.001 0.000 0.242 54 I C 2.609 178.672 176.117 -0.089 0.000 1.091 54 I CA 1.335 62.541 61.300 -0.157 0.000 1.368 54 I CB -0.244 37.541 38.000 -0.358 0.000 1.058 54 I HN 0.372 nan 8.210 nan 0.000 0.410 55 E N 1.291 121.453 120.200 -0.063 0.000 2.150 55 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 55 E C 1.636 178.229 176.600 -0.013 0.000 0.985 55 E CA 1.098 57.478 56.400 -0.033 0.000 0.814 55 E CB 0.161 29.847 29.700 -0.024 0.000 0.752 55 E HN 0.460 nan 8.360 nan 0.000 0.466 56 K N -0.987 119.408 120.400 -0.007 0.000 2.374 56 K HA 0.115 4.435 4.320 -0.001 0.000 0.196 56 K C 0.748 177.355 176.600 0.011 0.000 1.023 56 K CA 0.468 56.757 56.287 0.005 0.000 1.103 56 K CB 0.745 33.251 32.500 0.010 0.000 0.848 56 K HN 0.157 nan 8.250 nan 0.000 0.528 57 G N 1.824 110.629 108.800 0.010 0.000 2.198 57 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.257 57 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.257 57 G C 0.120 175.036 174.900 0.027 0.000 1.042 57 G CA -0.082 45.031 45.100 0.021 0.000 0.791 57 G HN 0.116 nan 8.290 nan 0.000 0.502 58 V N 0.236 120.166 119.914 0.027 0.000 2.811 58 V HA 0.272 4.391 4.120 -0.001 0.000 0.302 58 V C 1.078 177.196 176.094 0.040 0.000 1.063 58 V CA 0.605 62.924 62.300 0.033 0.000 1.088 58 V CB 1.433 33.277 31.823 0.035 0.000 0.982 58 V HN 0.378 nan 8.190 nan 0.000 0.485 59 D N 1.942 122.364 120.400 0.036 0.000 2.455 59 D HA 0.192 4.832 4.640 -0.001 0.000 0.228 59 D C -0.072 176.250 176.300 0.037 0.000 1.070 59 D CA 0.299 54.320 54.000 0.035 0.000 0.881 59 D CB 1.243 42.055 40.800 0.019 0.000 1.087 59 D HN 0.299 nan 8.370 nan 0.000 0.498 60 L N 1.312 122.556 121.223 0.035 0.000 2.438 60 L HA 0.443 4.782 4.340 -0.001 0.000 0.270 60 L C -1.640 175.263 176.870 0.055 0.000 0.972 60 L CA -0.608 54.256 54.840 0.040 0.000 0.831 60 L CB 2.125 44.191 42.059 0.011 0.000 1.273 60 L HN -0.204 nan 8.230 nan 0.000 0.405 61 I N 5.916 126.534 120.570 0.080 0.000 2.378 61 I HA 0.419 4.588 4.170 -0.001 0.000 0.291 61 I C -0.393 175.804 176.117 0.132 0.000 0.992 61 I CA -0.485 60.873 61.300 0.098 0.000 1.154 61 I CB 1.578 39.640 38.000 0.103 0.000 1.315 61 I HN 0.466 nan 8.210 nan 0.000 0.448 62 I N 6.955 127.606 120.570 0.135 0.000 2.304 62 I HA 0.375 4.545 4.170 -0.001 0.000 0.291 62 I C -0.405 175.872 176.117 0.267 0.000 1.018 62 I CA -0.442 60.972 61.300 0.190 0.000 1.260 62 I CB 1.606 39.649 38.000 0.072 0.000 1.390 62 I HN 0.286 nan 8.210 nan 0.000 0.475 63 V N 7.341 127.395 119.914 0.234 0.000 2.876 63 V HA 0.283 4.402 4.120 -0.001 0.000 0.312 63 V C 0.555 176.613 176.094 -0.060 0.000 1.085 63 V CA -0.459 61.925 62.300 0.139 0.000 0.945 63 V CB 2.457 34.334 31.823 0.089 0.000 1.017 63 V HN 0.818 nan 8.190 nan 0.000 0.428 64 K N 2.193 122.342 120.400 -0.418 0.000 2.128 64 K HA 0.176 4.495 4.320 -0.001 0.000 0.202 64 K C 0.165 176.434 176.600 -0.553 0.000 1.050 64 K CA 0.383 56.217 56.287 -0.755 0.000 0.966 64 K CB 0.112 31.802 32.500 -1.349 0.000 0.759 64 K HN 0.739 nan 8.250 nan 0.000 0.454 65 H N 0.375 119.337 119.070 -0.181 0.000 2.519 65 H HA 0.278 4.834 4.556 -0.000 0.000 0.316 65 H C -0.692 174.557 175.328 -0.132 0.000 1.065 65 H CA -0.629 55.283 56.048 -0.228 0.000 1.264 65 H CB 1.359 31.034 29.762 -0.146 0.000 1.413 65 H HN 0.233 nan 8.280 nan 0.000 0.465 66 A N 5.642 128.432 122.820 -0.050 0.000 2.520 66 A HA 0.118 4.438 4.320 -0.001 0.000 0.245 66 A C -1.128 176.559 177.584 0.172 0.000 1.072 66 A CA -0.892 51.172 52.037 0.046 0.000 0.761 66 A CB 0.193 19.220 19.000 0.045 0.000 1.004 66 A HN 0.518 nan 8.150 nan 0.000 0.499 67 P HA 0.048 nan 4.420 nan 0.000 0.227 67 P C 0.093 177.667 177.300 0.457 0.000 1.161 67 P CA 0.945 64.252 63.100 0.344 0.000 0.788 67 P CB 0.097 32.002 31.700 0.341 0.000 0.822 68 I N 0.810 121.528 120.570 0.246 0.000 2.361 68 I HA 0.190 4.360 4.170 -0.001 0.000 0.282 68 I C 0.719 176.890 176.117 0.089 0.000 1.075 68 I CA -0.790 60.562 61.300 0.087 0.000 1.205 68 I CB 0.401 38.344 38.000 -0.095 0.000 1.406 68 I HN -0.152 nan 8.210 nan 0.000 0.481 69 F N 4.853 124.839 119.950 0.060 0.000 2.720 69 F HA 0.418 4.945 4.527 -0.001 0.000 0.301 69 F C 0.679 176.499 175.800 0.033 0.000 1.103 69 F CA -0.594 57.424 58.000 0.030 0.000 1.291 69 F CB 0.127 39.138 39.000 0.020 0.000 1.086 69 F HN 0.235 nan 8.300 nan 0.000 0.592 70 R N -0.378 119.858 120.500 -0.439 0.000 2.764 70 R HA 0.625 4.965 4.340 -0.001 0.000 0.270 70 R C -3.225 172.935 176.300 -0.234 0.000 1.014 70 R CA -2.135 53.809 56.100 -0.260 0.000 0.904 70 R CB -0.249 29.896 30.300 -0.259 0.000 1.236 70 R HN -0.254 nan 8.270 nan 0.000 0.466 71 P HA 0.102 nan 4.420 nan 0.000 0.266 71 P C -0.659 176.575 177.300 -0.110 0.000 1.195 71 P CA -0.028 63.009 63.100 -0.106 0.000 0.768 71 P CB 0.418 32.079 31.700 -0.064 0.000 0.838 72 I N 3.587 124.103 120.570 -0.089 0.000 2.396 72 I HA 0.056 4.225 4.170 -0.001 0.000 0.289 72 I C 1.587 177.686 176.117 -0.030 0.000 1.056 72 I CA -0.227 61.044 61.300 -0.048 0.000 1.365 72 I CB 0.780 38.754 38.000 -0.042 0.000 1.407 72 I HN 0.310 nan 8.210 nan 0.000 0.509 73 K N 4.211 124.601 120.400 -0.018 0.000 2.137 73 K HA 0.024 4.343 4.320 -0.001 0.000 0.202 73 K C -0.067 176.532 176.600 -0.003 0.000 1.052 73 K CA 0.833 57.112 56.287 -0.013 0.000 0.961 73 K CB -0.104 32.389 32.500 -0.011 0.000 0.741 73 K HN 0.805 nan 8.250 nan 0.000 0.452 74 D N -1.743 118.662 120.400 0.010 0.000 2.677 74 D HA 0.217 4.857 4.640 -0.001 0.000 0.298 74 D C -0.328 175.994 176.300 0.036 0.000 1.250 74 D CA -0.740 53.270 54.000 0.016 0.000 0.888 74 D CB 0.584 41.391 40.800 0.013 0.000 1.397 74 D HN -0.155 nan 8.370 nan 0.000 0.461 75 L N 0.153 121.397 121.223 0.035 0.000 3.094 75 L HA 0.325 4.665 4.340 -0.001 0.000 0.254 75 L C -0.211 176.685 176.870 0.043 0.000 1.298 75 L CA -0.502 54.370 54.840 0.054 0.000 1.050 75 L CB -0.133 41.955 42.059 0.049 0.000 1.420 75 L HN 0.213 nan 8.230 nan 0.000 0.548 76 L N 0.726 121.968 121.223 0.032 0.000 2.513 76 L HA 0.035 4.374 4.340 -0.001 0.000 0.272 76 L C 1.694 178.576 176.870 0.021 0.000 1.187 76 L CA -0.025 54.828 54.840 0.021 0.000 0.895 76 L CB 1.130 43.197 42.059 0.014 0.000 1.147 76 L HN 0.358 nan 8.230 nan 0.000 0.483 77 A N 2.538 125.368 122.820 0.018 0.000 1.972 77 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 77 A C 2.201 179.787 177.584 0.003 0.000 1.169 77 A CA 1.706 53.752 52.037 0.014 0.000 0.635 77 A CB -0.444 18.565 19.000 0.014 0.000 0.810 77 A HN 0.866 nan 8.150 nan 0.000 0.446 78 S N -0.396 115.305 115.700 0.002 0.000 2.584 78 S HA -0.011 4.459 4.470 -0.001 0.000 0.240 78 S C 0.758 175.353 174.600 -0.008 0.000 0.975 78 S CA 0.033 58.232 58.200 -0.003 0.000 0.949 78 S CB -0.310 62.889 63.200 -0.001 0.000 0.761 78 S HN 0.523 nan 8.310 nan 0.000 0.536 79 R N 1.499 121.992 120.500 -0.011 0.000 2.207 79 R HA 0.297 4.637 4.340 -0.001 0.000 0.334 79 R C -2.151 174.121 176.300 -0.046 0.000 1.013 79 R CA -2.208 53.879 56.100 -0.022 0.000 0.858 79 R CB 0.716 31.007 30.300 -0.016 0.000 1.094 79 R HN 0.114 nan 8.270 nan 0.000 0.457 80 P HA -0.257 nan 4.420 nan 0.000 0.217 80 P C 1.176 178.400 177.300 -0.127 0.000 1.151 80 P CA 1.155 64.215 63.100 -0.067 0.000 0.849 80 P CB 0.375 32.044 31.700 -0.051 0.000 0.787 81 Q N -0.502 119.202 119.800 -0.160 0.000 2.124 81 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 81 Q C 1.767 177.399 176.000 -0.614 0.000 0.977 81 Q CA 1.662 57.263 55.803 -0.336 0.000 0.850 81 Q CB -0.969 27.630 28.738 -0.232 0.000 0.901 81 Q HN 0.206 nan 8.270 nan 0.000 0.429 82 N N -0.356 118.165 118.700 -0.299 0.000 2.270 82 N HA -0.126 4.614 4.740 -0.001 0.000 0.181 82 N C 1.447 176.918 175.510 -0.065 0.000 1.016 82 N CA 0.968 53.941 53.050 -0.128 0.000 0.870 82 N CB -0.199 38.316 38.487 0.047 0.000 0.979 82 N HN 0.258 nan 8.380 nan 0.000 0.431 83 Q N 1.016 120.767 119.800 -0.082 0.000 2.170 83 Q HA 0.095 4.434 4.340 -0.001 0.000 0.203 83 Q C 1.877 177.861 176.000 -0.027 0.000 0.976 83 Q CA 0.909 56.694 55.803 -0.030 0.000 0.858 83 Q CB -0.208 28.513 28.738 -0.028 0.000 0.907 83 Q HN 0.388 nan 8.270 nan 0.000 0.433 84 I N -0.852 119.653 120.570 -0.108 0.000 2.163 84 I HA -0.293 3.877 4.170 -0.001 0.000 0.240 84 I C 1.657 177.805 176.117 0.051 0.000 1.081 84 I CA 1.164 62.424 61.300 -0.066 0.000 1.353 84 I CB -0.314 37.600 38.000 -0.143 0.000 1.054 84 I HN 0.281 nan 8.210 nan 0.000 0.407 85 Y N 0.617 120.942 120.300 0.042 0.000 2.114 85 Y HA -0.307 4.242 4.550 -0.001 0.000 0.282 85 Y C 2.610 178.534 175.900 0.039 0.000 1.165 85 Y CA 1.021 59.143 58.100 0.037 0.000 1.148 85 Y CB -0.393 38.081 38.460 0.023 0.000 0.972 85 Y HN 0.095 nan 8.280 nan 0.000 0.504 86 I N 0.283 120.970 120.570 0.194 0.000 2.118 86 I HA -0.357 3.813 4.170 -0.001 0.000 0.241 86 I C 1.753 177.937 176.117 0.113 0.000 1.070 86 I CA 1.545 62.917 61.300 0.120 0.000 1.327 86 I CB -0.425 37.623 38.000 0.081 0.000 1.034 86 I HN 0.287 nan 8.210 nan 0.000 0.405 87 D N 0.520 120.996 120.400 0.127 0.000 2.219 87 D HA -0.080 4.559 4.640 -0.001 0.000 0.205 87 D C 2.323 178.765 176.300 0.236 0.000 0.970 87 D CA 1.002 55.114 54.000 0.187 0.000 0.851 87 D CB -0.118 40.768 40.800 0.142 0.000 0.943 87 D HN 0.321 nan 8.370 nan 0.000 0.488 88 L N 0.181 121.508 121.223 0.174 0.000 2.072 88 L HA -0.059 4.280 4.340 -0.001 0.000 0.205 88 L C 2.445 179.395 176.870 0.133 0.000 1.079 88 L CA 0.627 55.563 54.840 0.160 0.000 0.752 88 L CB -0.190 41.963 42.059 0.155 0.000 0.906 88 L HN -0.029 nan 8.230 nan 0.000 0.436 89 I N -0.280 120.354 120.570 0.106 0.000 2.286 89 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 89 I C 2.440 178.568 176.117 0.019 0.000 1.115 89 I CA 1.382 62.717 61.300 0.058 0.000 1.392 89 I CB -0.139 37.891 38.000 0.050 0.000 1.065 89 I HN 0.189 nan 8.210 nan 0.000 0.418 90 K N -0.429 119.968 120.400 -0.004 0.000 2.155 90 K HA -0.098 4.221 4.320 -0.001 0.000 0.203 90 K C 1.277 177.704 176.600 -0.288 0.000 1.052 90 K CA 1.063 57.264 56.287 -0.142 0.000 0.948 90 K CB -0.038 32.349 32.500 -0.187 0.000 0.728 90 K HN 0.406 nan 8.250 nan 0.000 0.448 91 H N 0.427 119.514 119.070 0.029 0.000 2.520 91 H HA 0.103 4.659 4.556 -0.001 0.000 0.284 91 H C -0.734 174.610 175.328 0.026 0.000 1.037 91 H CA -0.112 55.951 56.048 0.026 0.000 1.168 91 H CB 0.314 30.093 29.762 0.028 0.000 1.497 91 H HN 0.109 nan 8.280 nan 0.000 0.547 92 D N 0.815 121.262 120.400 0.077 0.000 2.689 92 D HA -0.193 4.447 4.640 -0.001 0.000 0.237 92 D C -0.537 175.807 176.300 0.074 0.000 1.148 92 D CA 0.655 54.690 54.000 0.058 0.000 0.656 92 D CB -1.372 39.449 40.800 0.035 0.000 1.050 92 D HN 0.487 nan 8.370 nan 0.000 0.426 93 I N 0.473 121.099 120.570 0.094 0.000 2.304 93 I HA 0.359 4.529 4.170 -0.001 0.000 0.291 93 I C 1.068 177.230 176.117 0.076 0.000 1.018 93 I CA -0.435 60.916 61.300 0.084 0.000 1.260 93 I CB 1.349 39.405 38.000 0.094 0.000 1.390 93 I HN 0.073 nan 8.210 nan 0.000 0.475 94 A N 6.547 129.406 122.820 0.064 0.000 2.322 94 A HA 0.711 5.031 4.320 -0.001 0.000 0.269 94 A C -0.309 177.328 177.584 0.089 0.000 1.094 94 A CA -0.335 51.742 52.037 0.067 0.000 0.807 94 A CB 0.745 19.777 19.000 0.054 0.000 1.047 94 A HN 0.491 nan 8.150 nan 0.000 0.487 95 V N 1.961 121.936 119.914 0.102 0.000 2.525 95 V HA 0.345 4.465 4.120 -0.001 0.000 0.299 95 V C -1.246 174.940 176.094 0.155 0.000 1.034 95 V CA -0.327 62.045 62.300 0.122 0.000 0.863 95 V CB 1.262 33.148 31.823 0.106 0.000 0.999 95 V HN 0.816 nan 8.190 nan 0.000 0.423 96 Y N 4.596 124.914 120.300 0.030 0.000 2.341 96 Y HA 0.726 5.276 4.550 -0.000 0.000 0.338 96 Y C -0.503 175.417 175.900 0.032 0.000 0.965 96 Y CA -0.736 57.378 58.100 0.022 0.000 1.108 96 Y CB 1.936 40.393 38.460 -0.004 0.000 1.180 96 Y HN 0.417 nan 8.280 nan 0.000 0.458 97 V N 5.297 124.926 119.914 -0.475 0.000 2.407 97 V HA 0.326 4.446 4.120 -0.001 0.000 0.278 97 V C -0.224 175.666 176.094 -0.341 0.000 1.037 97 V CA -0.494 61.627 62.300 -0.298 0.000 0.900 97 V CB 1.247 32.970 31.823 -0.168 0.000 0.983 97 V HN 0.788 nan 8.190 nan 0.000 0.459 98 S N 3.616 119.287 115.700 -0.048 0.000 2.406 98 S HA 0.364 4.834 4.470 -0.001 0.000 0.224 98 S C 0.261 174.931 174.600 0.118 0.000 1.426 98 S CA -0.522 57.772 58.200 0.156 0.000 1.179 98 S CB -0.044 63.459 63.200 0.505 0.000 1.042 98 S HN 0.924 nan 8.310 nan 0.000 0.479 99 H N 2.768 121.814 119.070 -0.039 0.000 2.323 99 H HA 0.037 4.593 4.556 -0.001 0.000 0.331 99 H C 1.971 177.277 175.328 -0.036 0.000 1.214 99 H CA 1.419 57.411 56.048 -0.094 0.000 1.824 99 H CB 0.027 29.757 29.762 -0.054 0.000 1.526 99 H HN 0.648 nan 8.280 nan 0.000 0.625 100 T N -0.028 114.389 114.554 -0.228 0.000 3.043 100 T HA -0.114 4.236 4.350 -0.001 0.000 0.263 100 T C 1.566 176.216 174.700 -0.084 0.000 1.094 100 T CA 0.819 62.779 62.100 -0.233 0.000 1.127 100 T CB -0.367 68.395 68.868 -0.176 0.000 0.905 100 T HN 0.463 nan 8.240 nan 0.000 0.490 101 N N 2.184 120.884 118.700 0.001 0.000 2.166 101 N HA -0.068 4.672 4.740 -0.001 0.000 0.186 101 N C 1.661 177.169 175.510 -0.003 0.000 1.019 101 N CA 0.954 54.028 53.050 0.040 0.000 0.856 101 N CB -0.913 37.628 38.487 0.090 0.000 0.993 101 N HN 0.407 nan 8.380 nan 0.000 0.426 102 I N 1.283 121.878 120.570 0.041 0.000 2.361 102 I HA -0.193 3.977 4.170 -0.001 0.000 0.251 102 I C 0.748 176.792 176.117 -0.122 0.000 1.133 102 I CA 1.321 62.636 61.300 0.025 0.000 1.413 102 I CB -0.414 37.772 38.000 0.310 0.000 1.073 102 I HN -0.022 nan 8.210 nan 0.000 0.424 103 D N -0.077 120.256 120.400 -0.112 0.000 2.224 103 D HA -0.046 4.593 4.640 -0.001 0.000 0.205 103 D C 2.227 178.437 176.300 -0.150 0.000 0.965 103 D CA 1.323 55.238 54.000 -0.142 0.000 0.852 103 D CB 0.056 40.787 40.800 -0.114 0.000 0.947 103 D HN 0.398 nan 8.370 nan 0.000 0.494 104 I N -0.232 120.258 120.570 -0.134 0.000 2.927 104 I HA -0.024 4.146 4.170 -0.001 0.000 0.268 104 I C 0.994 177.037 176.117 -0.122 0.000 1.153 104 I CA 0.028 61.242 61.300 -0.144 0.000 1.459 104 I CB 0.594 38.507 38.000 -0.146 0.000 1.149 104 I HN -0.206 nan 8.210 nan 0.000 0.443 105 V N 2.075 121.931 119.914 -0.097 0.000 2.843 105 V HA -0.047 4.072 4.120 -0.001 0.000 0.305 105 V C 0.502 176.521 176.094 -0.126 0.000 1.065 105 V CA 0.029 62.279 62.300 -0.083 0.000 1.116 105 V CB 0.944 32.596 31.823 -0.285 0.000 0.968 105 V HN 0.226 nan 8.190 nan 0.000 0.487 106 E N 3.975 124.143 120.200 -0.053 0.000 2.360 106 E HA 0.142 4.492 4.350 -0.001 0.000 0.269 106 E C 0.458 177.077 176.600 0.032 0.000 1.022 106 E CA 0.443 56.836 56.400 -0.013 0.000 0.887 106 E CB 0.074 29.797 29.700 0.038 0.000 0.990 106 E HN 0.846 nan 8.360 nan 0.000 0.426 107 N N 1.432 120.148 118.700 0.026 0.000 2.754 107 N HA -0.210 4.530 4.740 -0.001 0.000 0.248 107 N C -0.249 175.222 175.510 -0.065 0.000 1.093 107 N CA 0.376 53.491 53.050 0.108 0.000 0.699 107 N CB -0.924 37.747 38.487 0.306 0.000 1.016 107 N HN 0.520 nan 8.380 nan 0.000 0.552 108 G N -0.714 107.790 108.800 -0.493 0.000 2.753 108 G HA2 0.566 4.526 3.960 -0.001 0.000 0.285 108 G HA3 0.566 4.526 3.960 -0.001 0.000 0.285 108 G C 0.901 174.803 174.900 -1.664 0.000 1.344 108 G CA -0.612 43.920 45.100 -0.947 0.000 1.050 108 G HN 0.080 nan 8.290 nan 0.000 0.532 109 L N 0.144 120.531 121.223 -1.394 0.000 2.021 109 L HA -0.151 4.188 4.340 -0.001 0.000 0.215 109 L C 2.330 178.654 176.870 -0.911 0.000 1.074 109 L CA 1.996 56.187 54.840 -1.083 0.000 0.760 109 L CB -0.544 41.225 42.059 -0.482 0.000 0.889 109 L HN 0.492 nan 8.230 nan 0.000 0.433 110 N N -0.456 117.934 118.700 -0.517 0.000 2.309 110 N HA -0.144 4.596 4.740 -0.001 0.000 0.182 110 N C 1.387 176.844 175.510 -0.089 0.000 1.018 110 N CA 1.323 54.277 53.050 -0.161 0.000 0.876 110 N CB -0.303 38.193 38.487 0.015 0.000 0.972 110 N HN 0.497 nan 8.380 nan 0.000 0.434 111 D N 0.280 120.537 120.400 -0.237 0.000 2.097 111 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 111 D C 1.833 178.154 176.300 0.035 0.000 0.984 111 D CA 0.616 54.553 54.000 -0.107 0.000 0.826 111 D CB -0.244 40.466 40.800 -0.150 0.000 0.973 111 D HN 0.324 nan 8.370 nan 0.000 0.460 112 W N 0.965 122.230 121.300 -0.057 0.000 2.321 112 W HA -0.158 4.502 4.660 -0.001 0.000 0.306 112 W C 2.214 178.785 176.519 0.085 0.000 1.217 112 W CA 0.243 57.560 57.345 -0.047 0.000 1.257 112 W CB -1.542 27.840 29.460 -0.131 0.000 1.145 112 W HN -0.020 nan 8.180 nan 0.000 0.509 113 F N 0.007 120.155 119.950 0.331 0.000 2.134 113 F HA -0.181 4.346 4.527 -0.001 0.000 0.299 113 F C 2.602 178.531 175.800 0.215 0.000 1.097 113 F CA 0.629 58.817 58.000 0.313 0.000 1.264 113 F CB -1.691 37.474 39.000 0.275 0.000 1.001 113 F HN -0.132 nan 8.300 nan 0.000 0.479 114 C N -0.363 119.150 119.300 0.356 0.000 2.436 114 C HA -0.143 4.317 4.460 -0.001 0.000 0.277 114 C C 1.775 176.867 174.990 0.171 0.000 1.241 114 C CA 0.113 59.264 59.018 0.221 0.000 1.721 114 C CB -1.246 26.588 27.740 0.157 0.000 2.043 114 C HN 0.429 nan 8.230 nan 0.000 0.472 118 G N 1.759 110.592 108.800 0.054 0.000 2.149 118 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.235 118 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.235 118 G C 0.018 174.950 174.900 0.054 0.000 1.018 118 G CA 0.163 45.289 45.100 0.045 0.000 0.728 118 G HN 0.267 nan 8.290 nan 0.000 0.508 119 I N 1.385 122.000 120.570 0.074 0.000 2.379 119 I HA 0.314 4.484 4.170 -0.001 0.000 0.290 119 I C 0.580 176.734 176.117 0.063 0.000 1.063 119 I CA -0.302 61.042 61.300 0.073 0.000 1.351 119 I CB 0.564 38.622 38.000 0.097 0.000 1.410 119 I HN 0.136 nan 8.210 nan 0.000 0.505 120 E N 5.027 125.255 120.200 0.046 0.000 2.281 120 E HA 0.345 4.695 4.350 -0.001 0.000 0.257 120 E C -0.300 176.315 176.600 0.027 0.000 0.971 120 E CA -0.932 55.490 56.400 0.037 0.000 0.839 120 E CB 0.771 30.489 29.700 0.029 0.000 1.238 120 E HN 0.443 nan 8.360 nan 0.000 0.412 121 E N 0.165 120.377 120.200 0.020 0.000 2.252 121 E HA -0.171 4.178 4.350 -0.001 0.000 0.218 121 E C -0.490 176.110 176.600 -0.001 0.000 1.253 121 E CA 0.746 57.150 56.400 0.007 0.000 0.705 121 E CB -1.778 27.923 29.700 0.003 0.000 1.172 121 E HN 0.605 nan 8.360 nan 0.000 0.369 122 T N -2.707 111.851 114.554 0.007 0.000 2.882 122 T HA 0.537 4.887 4.350 -0.001 0.000 0.287 122 T C 0.421 175.102 174.700 -0.032 0.000 1.014 122 T CA -0.023 62.077 62.100 0.001 0.000 1.049 122 T CB 2.227 71.112 68.868 0.029 0.000 1.001 122 T HN 0.163 nan 8.240 nan 0.000 0.525 123 T N -0.118 114.395 114.554 -0.069 0.000 2.681 123 T HA 0.566 4.915 4.350 -0.001 0.000 0.296 123 T C -1.531 173.092 174.700 -0.129 0.000 1.157 123 T CA -0.956 61.047 62.100 -0.162 0.000 1.025 123 T CB 0.676 69.341 68.868 -0.339 0.000 1.441 123 T HN 0.724 nan 8.240 nan 0.000 0.504 124 Y N 0.394 120.654 120.300 -0.066 0.000 2.374 124 Y HA 0.664 5.214 4.550 -0.001 0.000 0.322 124 Y C 1.073 176.912 175.900 -0.102 0.000 1.275 124 Y CA -1.110 56.934 58.100 -0.093 0.000 1.307 124 Y CB 0.218 38.602 38.460 -0.127 0.000 1.282 124 Y HN 0.463 nan 8.280 nan 0.000 0.509 125 L N -0.354 120.904 121.223 0.058 0.000 2.121 125 L HA 0.118 4.458 4.340 -0.001 0.000 0.200 125 L C 0.767 177.643 176.870 0.010 0.000 1.077 125 L CA 0.804 55.626 54.840 -0.030 0.000 0.766 125 L CB 0.001 42.017 42.059 -0.072 0.000 0.931 125 L HN 0.681 nan 8.230 nan 0.000 0.452 126 Q N 0.783 120.544 119.800 -0.065 0.000 2.341 126 Q HA 0.163 4.503 4.340 -0.001 0.000 0.268 126 Q C -0.719 175.249 176.000 -0.053 0.000 1.013 126 Q CA -0.316 55.456 55.803 -0.052 0.000 0.798 126 Q CB 1.768 30.413 28.738 -0.156 0.000 1.253 126 Q HN 0.068 nan 8.270 nan 0.000 0.457 127 E N 1.468 121.697 120.200 0.048 0.000 2.465 127 E HA -0.039 4.311 4.350 -0.001 0.000 0.260 127 E C 0.113 176.580 176.600 -0.221 0.000 0.980 127 E CA 0.748 57.050 56.400 -0.164 0.000 0.927 127 E CB 0.646 30.373 29.700 0.045 0.000 0.934 127 E HN 0.754 nan 8.360 nan 0.000 0.459 128 T N 0.607 114.954 114.554 -0.345 0.000 3.016 128 T HA 0.444 4.793 4.350 -0.001 0.000 0.271 128 T C 0.461 175.010 174.700 -0.252 0.000 0.968 128 T CA 0.021 61.974 62.100 -0.246 0.000 0.891 128 T CB 0.895 69.614 68.868 -0.248 0.000 1.149 128 T HN 0.500 nan 8.240 nan 0.000 0.524 129 G N 1.301 109.907 108.800 -0.324 0.000 2.428 129 G HA2 0.527 4.486 3.960 -0.001 0.000 0.304 129 G HA3 0.527 4.486 3.960 -0.001 0.000 0.304 129 G C -3.226 171.508 174.900 -0.275 0.000 1.303 129 G CA -1.094 43.842 45.100 -0.274 0.000 0.825 129 G HN -0.128 nan 8.290 nan 0.000 0.484 130 P HA 0.155 nan 4.420 nan 0.000 0.247 130 P C -0.285 176.909 177.300 -0.176 0.000 1.141 130 P CA 0.954 63.962 63.100 -0.152 0.000 0.858 130 P CB -0.371 31.260 31.700 -0.115 0.000 0.804 131 E N 1.095 121.229 120.200 -0.110 0.000 2.252 131 E HA -0.274 4.076 4.350 -0.001 0.000 0.218 131 E C 0.223 176.713 176.600 -0.184 0.000 1.253 131 E CA 0.574 56.959 56.400 -0.025 0.000 0.705 131 E CB -1.352 28.358 29.700 0.017 0.000 1.172 131 E HN 0.626 nan 8.360 nan 0.000 0.369 132 R N -1.646 118.486 120.500 -0.613 0.000 2.664 132 R HA 0.772 5.112 4.340 -0.001 0.000 0.266 132 R C -0.280 175.232 176.300 -1.313 0.000 1.046 132 R CA -0.550 55.036 56.100 -0.857 0.000 0.885 132 R CB 1.640 31.571 30.300 -0.614 0.000 1.254 132 R HN 0.143 nan 8.270 nan 0.000 0.465 133 G N 1.081 109.219 108.800 -1.104 0.000 2.427 133 G HA2 0.404 4.364 3.960 -0.001 0.000 0.306 133 G HA3 0.404 4.364 3.960 -0.001 0.000 0.306 133 G C -1.876 172.813 174.900 -0.350 0.000 1.280 133 G CA -0.786 43.893 45.100 -0.701 0.000 0.837 133 G HN 0.600 nan 8.290 nan 0.000 0.482 134 I N 0.781 121.160 120.570 -0.318 0.000 2.499 134 I HA 0.633 4.803 4.170 -0.001 0.000 0.296 134 I C 0.780 176.739 176.117 -0.263 0.000 0.992 134 I CA 1.267 62.380 61.300 -0.311 0.000 1.297 134 I CB 1.253 38.978 38.000 -0.458 0.000 1.410 134 I HN 2.067 nan 8.210 nan 0.000 0.507 135 G N 5.702 114.425 108.800 -0.129 0.000 2.814 135 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.677 135 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.677 135 G C -1.012 173.917 174.900 0.050 0.000 1.429 135 G CA -0.856 44.245 45.100 0.003 0.000 0.868 135 G HN 0.717 nan 8.290 nan 0.000 0.553 136 R N -0.915 119.643 120.500 0.097 0.000 2.698 136 R HA 0.768 5.107 4.340 -0.001 0.000 0.275 136 R C -0.701 175.649 176.300 0.084 0.000 1.001 136 R CA -0.828 55.321 56.100 0.081 0.000 0.896 136 R CB 2.030 32.386 30.300 0.094 0.000 1.218 136 R HN 1.058 nan 8.270 nan 0.000 0.462 137 I N 0.078 120.670 120.570 0.037 0.000 2.619 137 I HA 0.765 4.935 4.170 -0.001 0.000 0.292 137 I C -0.638 175.489 176.117 0.016 0.000 1.100 137 I CA -0.231 61.087 61.300 0.030 0.000 1.043 137 I CB 2.261 40.254 38.000 -0.012 0.000 1.239 137 I HN 0.728 nan 8.210 nan 0.000 0.420 138 G N 4.435 113.255 108.800 0.033 0.000 2.619 138 G HA2 0.331 4.291 3.960 -0.001 0.000 0.305 138 G HA3 0.331 4.291 3.960 -0.001 0.000 0.305 138 G C -1.997 172.923 174.900 0.033 0.000 1.330 138 G CA -0.951 44.163 45.100 0.024 0.000 0.789 138 G HN 0.627 nan 8.290 nan 0.000 0.487 139 N N -0.414 118.303 118.700 0.028 0.000 2.430 139 N HA 0.607 5.347 4.740 -0.001 0.000 0.292 139 N C -0.056 175.476 175.510 0.036 0.000 1.051 139 N CA -0.643 52.425 53.050 0.029 0.000 0.917 139 N CB 2.286 40.784 38.487 0.019 0.000 1.164 139 N HN 0.689 nan 8.380 nan 0.000 0.484 140 I N -1.957 118.636 120.570 0.039 0.000 2.863 140 I HA 0.403 4.572 4.170 -0.001 0.000 0.311 140 I C -0.186 175.950 176.117 0.031 0.000 1.026 140 I CA -1.145 60.178 61.300 0.039 0.000 1.077 140 I CB 1.183 39.211 38.000 0.046 0.000 1.262 140 I HN 0.202 nan 8.210 nan 0.000 0.461 141 Q N 2.949 122.765 119.800 0.027 0.000 2.263 141 Q HA 0.228 4.568 4.340 -0.001 0.000 0.289 141 Q C -2.237 173.780 176.000 0.028 0.000 1.061 141 Q CA -1.159 54.658 55.803 0.024 0.000 0.927 141 Q CB 0.118 28.867 28.738 0.019 0.000 1.154 141 Q HN 0.442 nan 8.270 nan 0.000 0.378 142 P HA -0.033 nan 4.420 nan 0.000 0.267 142 P C -0.545 176.779 177.300 0.040 0.000 1.200 142 P CA 0.298 63.420 63.100 0.036 0.000 0.772 142 P CB 0.509 32.228 31.700 0.032 0.000 0.855 143 Q N -0.651 119.180 119.800 0.052 0.000 2.804 143 Q HA 0.492 4.832 4.340 -0.001 0.000 0.302 143 Q C -1.151 174.901 176.000 0.086 0.000 0.885 143 Q CA -1.040 54.799 55.803 0.060 0.000 0.759 143 Q CB 0.574 29.340 28.738 0.047 0.000 1.465 143 Q HN 0.414 nan 8.270 nan 0.000 0.432 144 T N -1.897 112.721 114.554 0.107 0.000 2.788 144 T HA 0.312 4.662 4.350 -0.001 0.000 0.280 144 T C 0.521 175.343 174.700 0.203 0.000 0.984 144 T CA -0.384 61.807 62.100 0.153 0.000 0.972 144 T CB 0.380 69.345 68.868 0.161 0.000 1.039 144 T HN 0.531 nan 8.240 nan 0.000 0.530 145 F N 0.097 120.086 119.950 0.066 0.000 2.134 145 F HA 0.031 4.558 4.527 -0.001 0.000 0.299 145 F C 2.084 177.933 175.800 0.081 0.000 1.097 145 F CA 0.903 58.930 58.000 0.045 0.000 1.264 145 F CB -0.468 38.535 39.000 0.004 0.000 1.001 145 F HN 0.781 nan 8.300 nan 0.000 0.479 146 W N 1.740 122.919 121.300 -0.202 0.000 2.355 146 W HA -0.198 4.461 4.660 -0.001 0.000 0.309 146 W C 1.928 178.331 176.519 -0.194 0.000 1.206 146 W CA 2.068 59.252 57.345 -0.269 0.000 1.284 146 W CB -0.483 28.900 29.460 -0.127 0.000 1.145 146 W HN 0.157 nan 8.180 nan 0.000 0.502 147 E N 0.771 120.956 120.200 -0.024 0.000 2.038 147 E HA -0.304 4.046 4.350 -0.001 0.000 0.195 147 E C 2.111 178.605 176.600 -0.176 0.000 1.000 147 E CA 1.883 58.211 56.400 -0.120 0.000 0.803 147 E CB -0.816 28.898 29.700 0.023 0.000 0.750 147 E HN 0.176 nan 8.360 nan 0.000 0.448 148 L N 1.206 122.361 121.223 -0.113 0.000 1.990 148 L HA -0.245 4.095 4.340 -0.001 0.000 0.213 148 L C 2.280 179.024 176.870 -0.210 0.000 1.072 148 L CA 2.302 57.077 54.840 -0.109 0.000 0.755 148 L CB -0.706 41.344 42.059 -0.015 0.000 0.889 148 L HN 0.099 nan 8.230 nan 0.000 0.432 149 A N -1.224 121.371 122.820 -0.374 0.000 1.908 149 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 149 A C 2.160 179.503 177.584 -0.401 0.000 1.181 149 A CA 1.865 53.642 52.037 -0.432 0.000 0.627 149 A CB -0.649 17.980 19.000 -0.618 0.000 0.818 149 A HN 0.659 nan 8.150 nan 0.000 0.445 150 Q N -0.669 118.817 119.800 -0.523 0.000 2.084 150 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 150 Q C 2.229 178.078 176.000 -0.251 0.000 0.978 150 Q CA 1.877 57.412 55.803 -0.447 0.000 0.844 150 Q CB -0.502 27.914 28.738 -0.537 0.000 0.898 150 Q HN 0.913 nan 8.270 nan 0.000 0.426 151 Q N 0.419 120.098 119.800 -0.201 0.000 2.020 151 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 151 Q C 2.155 178.093 176.000 -0.103 0.000 0.982 151 Q CA 1.674 57.398 55.803 -0.132 0.000 0.838 151 Q CB 0.126 28.805 28.738 -0.098 0.000 0.899 151 Q HN 0.208 nan 8.270 nan 0.000 0.423 152 V N 1.645 121.523 119.914 -0.060 0.000 2.282 152 V HA -0.311 3.809 4.120 -0.001 0.000 0.249 152 V C 2.475 178.634 176.094 0.108 0.000 1.057 152 V CA 2.327 64.676 62.300 0.081 0.000 1.032 152 V CB -0.754 31.110 31.823 0.067 0.000 0.645 152 V HN 0.403 nan 8.190 nan 0.000 0.447 153 K N -0.524 119.856 120.400 -0.033 0.000 2.057 153 K HA -0.255 4.065 4.320 -0.001 0.000 0.207 153 K C 2.355 178.946 176.600 -0.015 0.000 1.049 153 K CA 1.919 58.184 56.287 -0.037 0.000 0.931 153 K CB -0.122 32.303 32.500 -0.126 0.000 0.714 153 K HN 0.537 nan 8.250 nan 0.000 0.440 154 Q N 0.275 120.037 119.800 -0.063 0.000 2.020 154 Q HA -0.098 4.241 4.340 -0.001 0.000 0.198 154 Q C 2.034 177.980 176.000 -0.091 0.000 0.974 154 Q CA 1.283 57.046 55.803 -0.067 0.000 0.829 154 Q CB 0.085 28.769 28.738 -0.089 0.000 0.894 154 Q HN 0.162 nan 8.270 nan 0.000 0.433 155 V N 0.736 120.544 119.914 -0.178 0.000 2.527 155 V HA -0.249 3.870 4.120 -0.001 0.000 0.255 155 V C 1.394 177.208 176.094 -0.468 0.000 1.081 155 V CA 1.690 63.773 62.300 -0.363 0.000 1.092 155 V CB -0.484 31.022 31.823 -0.529 0.000 0.673 155 V HN 0.313 nan 8.190 nan 0.000 0.470 156 F N -1.178 118.765 119.950 -0.012 0.000 2.682 156 F HA 0.317 4.844 4.527 -0.000 0.000 0.308 156 F C 0.788 176.602 175.800 0.023 0.000 1.093 156 F CA -0.781 57.225 58.000 0.009 0.000 1.244 156 F CB 0.006 38.993 39.000 -0.022 0.000 1.052 156 F HN 0.092 nan 8.300 nan 0.000 0.573 157 D N 1.953 122.431 120.400 0.129 0.000 2.746 157 D HA -0.186 4.454 4.640 -0.001 0.000 0.241 157 D C -0.436 175.931 176.300 0.112 0.000 1.140 157 D CA 0.595 54.652 54.000 0.095 0.000 0.707 157 D CB -1.052 39.803 40.800 0.092 0.000 1.034 157 D HN 0.248 nan 8.370 nan 0.000 0.423 158 L N 0.649 121.923 121.223 0.085 0.000 2.309 158 L HA 0.264 4.604 4.340 -0.001 0.000 0.282 158 L C 1.428 178.305 176.870 0.012 0.000 1.036 158 L CA -0.620 54.253 54.840 0.056 0.000 0.806 158 L CB 1.250 43.326 42.059 0.028 0.000 1.220 158 L HN -0.090 nan 8.230 nan 0.000 0.429 159 D N -0.770 119.635 120.400 0.008 0.000 2.350 159 D HA 0.025 4.665 4.640 -0.001 0.000 0.213 159 D C 0.232 176.485 176.300 -0.079 0.000 1.031 159 D CA -0.026 53.969 54.000 -0.008 0.000 0.861 159 D CB 0.410 41.235 40.800 0.042 0.000 0.926 159 D HN 0.389 nan 8.370 nan 0.000 0.520 160 S N -0.460 115.136 115.700 -0.175 0.000 2.547 160 S HA 0.580 5.050 4.470 -0.001 0.000 0.270 160 S C -1.465 172.994 174.600 -0.234 0.000 1.150 160 S CA -1.191 56.853 58.200 -0.260 0.000 0.850 160 S CB 1.761 64.658 63.200 -0.505 0.000 1.118 160 S HN 0.235 nan 8.310 nan 0.000 0.461 161 L N 1.349 122.466 121.223 -0.176 0.000 2.422 161 L HA 0.727 5.066 4.340 -0.001 0.000 0.264 161 L C -0.371 176.437 176.870 -0.104 0.000 0.984 161 L CA -0.634 54.121 54.840 -0.141 0.000 0.819 161 L CB 1.992 43.976 42.059 -0.126 0.000 1.330 161 L HN 0.903 nan 8.230 nan 0.000 0.410 165 H N 3.166 122.176 119.070 -0.099 0.000 2.981 165 H HA 0.669 5.225 4.556 -0.000 0.000 0.327 165 H C -0.777 174.452 175.328 -0.164 0.000 1.342 165 H CA -0.319 55.626 56.048 -0.171 0.000 1.123 165 H CB 1.443 31.209 29.762 0.008 0.000 1.851 165 H HN 0.217 nan 8.280 nan 0.000 0.531 166 Y N -1.024 119.214 120.300 -0.103 0.000 2.609 166 Y HA 0.192 4.741 4.550 -0.001 0.000 0.281 166 Y C 0.848 176.701 175.900 -0.079 0.000 1.132 166 Y CA -0.282 57.730 58.100 -0.148 0.000 1.264 166 Y CB 1.124 39.540 38.460 -0.072 0.000 1.325 166 Y HN 0.478 nan 8.280 nan 0.000 0.514 167 Q N 1.856 121.801 119.800 0.241 0.000 2.314 167 Q HA 0.039 4.378 4.340 -0.001 0.000 0.259 167 Q C 0.758 176.927 176.000 0.280 0.000 0.951 167 Q CA -0.143 55.781 55.803 0.201 0.000 0.909 167 Q CB 1.624 30.453 28.738 0.152 0.000 1.236 167 Q HN 0.352 nan 8.270 nan 0.000 0.444 168 E N 2.849 123.169 120.200 0.200 0.000 2.197 168 E HA -0.293 4.056 4.350 -0.001 0.000 0.205 168 E C -0.014 176.650 176.600 0.108 0.000 1.029 168 E CA 2.335 58.836 56.400 0.168 0.000 0.828 168 E CB 0.304 30.049 29.700 0.075 0.000 0.737 168 E HN 0.716 nan 8.360 nan 0.000 0.464 169 D N 0.262 120.714 120.400 0.087 0.000 2.371 169 D HA -0.090 4.550 4.640 -0.001 0.000 0.221 169 D C 1.105 177.440 176.300 0.058 0.000 0.986 169 D CA 0.596 54.626 54.000 0.051 0.000 0.899 169 D CB 0.009 40.832 40.800 0.038 0.000 0.902 169 D HN 0.212 nan 8.370 nan 0.000 0.530 170 D N 0.257 120.711 120.400 0.090 0.000 2.117 170 D HA -0.097 4.543 4.640 -0.001 0.000 0.198 170 D C 1.932 178.298 176.300 0.109 0.000 0.982 170 D CA 0.413 54.433 54.000 0.034 0.000 0.828 170 D CB -0.129 40.690 40.800 0.032 0.000 0.967 170 D HN 0.128 nan 8.370 nan 0.000 0.464 171 L N 0.885 122.186 121.223 0.129 0.000 2.151 171 L HA -0.217 4.123 4.340 -0.001 0.000 0.215 171 L C 2.023 178.997 176.870 0.174 0.000 1.084 171 L CA 1.617 56.562 54.840 0.176 0.000 0.764 171 L CB -0.462 41.587 42.059 -0.018 0.000 0.891 171 L HN 0.067 nan 8.230 nan 0.000 0.435 172 Q N -1.174 118.684 119.800 0.096 0.000 2.282 172 Q HA 0.094 4.434 4.340 -0.001 0.000 0.206 172 Q C 0.593 176.644 176.000 0.084 0.000 0.878 172 Q CA -0.014 55.834 55.803 0.074 0.000 0.944 172 Q CB 0.258 29.009 28.738 0.020 0.000 1.100 172 Q HN 0.365 nan 8.270 nan 0.000 0.509 173 K N 3.552 124.010 120.400 0.097 0.000 2.416 173 K HA 0.071 4.391 4.320 -0.001 0.000 0.283 173 K C -2.282 174.370 176.600 0.086 0.000 1.037 173 K CA -1.414 54.910 56.287 0.061 0.000 0.995 173 K CB 0.606 33.108 32.500 0.003 0.000 0.938 173 K HN -0.072 nan 8.250 nan 0.000 0.475 174 P HA 0.028 nan 4.420 nan 0.000 0.271 174 P C -0.729 176.607 177.300 0.061 0.000 1.233 174 P CA 0.015 63.152 63.100 0.062 0.000 0.764 174 P CB 0.500 32.225 31.700 0.042 0.000 0.825 175 I N 3.207 123.827 120.570 0.082 0.000 2.377 175 I HA 0.201 4.370 4.170 -0.001 0.000 0.293 175 I C 1.285 177.440 176.117 0.064 0.000 0.987 175 I CA -0.464 60.885 61.300 0.081 0.000 1.185 175 I CB 1.252 39.331 38.000 0.132 0.000 1.341 175 I HN 0.436 nan 8.210 nan 0.000 0.455 176 S N 4.436 120.166 115.700 0.050 0.000 2.744 176 S HA 0.281 4.751 4.470 -0.001 0.000 0.265 176 S C 0.436 175.060 174.600 0.040 0.000 1.065 176 S CA -0.506 57.719 58.200 0.042 0.000 1.191 176 S CB 0.611 63.830 63.200 0.031 0.000 1.150 176 S HN 0.663 nan 8.310 nan 0.000 0.646 177 R N 1.097 121.622 120.500 0.042 0.000 2.513 177 R HA 0.722 5.061 4.340 -0.001 0.000 0.301 177 R C -2.044 174.291 176.300 0.058 0.000 0.968 177 R CA -0.339 55.785 56.100 0.039 0.000 0.872 177 R CB 1.903 32.216 30.300 0.021 0.000 1.177 177 R HN 0.171 nan 8.270 nan 0.000 0.444 178 V N 3.080 123.037 119.914 0.070 0.000 2.638 178 V HA 0.713 4.833 4.120 -0.001 0.000 0.306 178 V C -0.452 175.712 176.094 0.117 0.000 1.052 178 V CA -0.916 61.446 62.300 0.104 0.000 0.885 178 V CB 1.732 33.621 31.823 0.110 0.000 0.999 178 V HN 0.929 nan 8.190 nan 0.000 0.424 179 A N 4.897 127.820 122.820 0.172 0.000 2.312 179 A HA 0.963 5.282 4.320 -0.001 0.000 0.326 179 A C -0.870 176.925 177.584 0.351 0.000 1.172 179 A CA -0.543 51.632 52.037 0.230 0.000 0.821 179 A CB 1.159 20.257 19.000 0.164 0.000 1.166 179 A HN 0.981 nan 8.150 nan 0.000 0.493 180 I N 0.661 121.417 120.570 0.309 0.000 2.802 180 I HA 0.622 4.791 4.170 -0.001 0.000 0.298 180 I C -1.536 174.738 176.117 0.262 0.000 1.176 180 I CA -0.377 61.057 61.300 0.224 0.000 1.025 180 I CB 2.007 40.099 38.000 0.154 0.000 1.243 180 I HN 0.732 nan 8.210 nan 0.000 0.424 181 C N 6.131 125.522 119.300 0.152 0.000 2.727 181 C HA 0.690 5.150 4.460 -0.001 0.000 0.369 181 C C 0.530 175.573 174.990 0.089 0.000 1.067 181 C CA -0.265 58.866 59.018 0.187 0.000 1.273 181 C CB 0.011 27.942 27.740 0.320 0.000 1.778 181 C HN 1.049 nan 8.230 nan 0.000 0.467 182 G N 3.877 112.813 108.800 0.227 0.000 2.474 182 G HA2 0.443 4.402 3.960 -0.001 0.000 0.233 182 G HA3 0.443 4.402 3.960 -0.001 0.000 0.233 182 G C 0.957 175.874 174.900 0.028 0.000 1.278 182 G CA 1.138 46.361 45.100 0.204 0.000 0.861 182 G HN 2.213 nan 8.290 nan 0.000 0.567 183 G N 0.994 109.704 108.800 -0.151 0.000 2.566 183 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.280 183 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.280 183 G C 0.639 175.516 174.900 -0.038 0.000 1.225 183 G CA 0.356 45.276 45.100 -0.300 0.000 0.966 183 G HN 1.502 nan 8.290 nan 0.000 0.560 184 S N 1.609 117.392 115.700 0.139 0.000 3.729 184 S HA 0.498 4.968 4.470 -0.001 0.000 0.235 184 S C 1.044 175.679 174.600 0.057 0.000 1.367 184 S CA 0.649 58.925 58.200 0.128 0.000 0.907 184 S CB 0.513 63.820 63.200 0.178 0.000 1.471 184 S HN 1.504 nan 8.310 nan 0.000 0.476 185 G N 1.603 110.433 108.800 0.049 0.000 3.575 185 G HA2 0.061 4.021 3.960 -0.001 0.000 0.273 185 G HA3 0.061 4.021 3.960 -0.001 0.000 0.273 185 G C 1.091 176.058 174.900 0.113 0.000 1.053 185 G CA -0.443 44.761 45.100 0.173 0.000 0.803 185 G HN 0.682 nan 8.290 nan 0.000 0.528 186 Q N 0.454 120.231 119.800 -0.038 0.000 2.291 186 Q HA -0.088 4.252 4.340 -0.001 0.000 0.205 186 Q C 1.998 178.045 176.000 0.078 0.000 0.970 186 Q CA 1.656 57.498 55.803 0.066 0.000 0.876 186 Q CB -0.343 28.325 28.738 -0.115 0.000 0.935 186 Q HN 0.389 nan 8.270 nan 0.000 0.455 187 S N -0.420 115.133 115.700 -0.245 0.000 2.561 187 S HA 0.022 4.492 4.470 -0.001 0.000 0.225 187 S C 0.751 175.120 174.600 -0.385 0.000 0.977 187 S CA -0.116 57.894 58.200 -0.316 0.000 0.926 187 S CB -0.271 62.691 63.200 -0.397 0.000 0.769 187 S HN 0.402 nan 8.310 nan 0.000 0.533 188 F N 1.514 121.534 119.950 0.118 0.000 2.693 188 F HA 0.289 4.816 4.527 -0.000 0.000 0.303 188 F C 1.625 177.350 175.800 -0.126 0.000 1.097 188 F CA -1.731 56.278 58.000 0.015 0.000 1.330 188 F CB -1.195 37.845 39.000 0.066 0.000 1.067 188 F HN 0.366 nan 8.300 nan 0.000 0.565 189 Y N 0.393 120.673 120.300 -0.034 0.000 2.293 189 Y HA -0.069 4.481 4.550 -0.001 0.000 0.291 189 Y C 1.917 177.708 175.900 -0.182 0.000 1.137 189 Y CA 1.059 59.018 58.100 -0.235 0.000 1.202 189 Y CB -0.468 38.000 38.460 0.014 0.000 0.990 189 Y HN -0.200 nan 8.280 nan 0.000 0.537 190 K N 0.976 120.995 120.400 -0.634 0.000 2.057 190 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 190 K C 1.591 178.062 176.600 -0.216 0.000 1.050 190 K CA 1.381 57.389 56.287 -0.464 0.000 0.935 190 K CB -0.562 31.673 32.500 -0.442 0.000 0.715 190 K HN 0.528 nan 8.250 nan 0.000 0.439 191 D N 1.086 121.393 120.400 -0.155 0.000 2.104 191 D HA -0.170 4.470 4.640 -0.001 0.000 0.194 191 D C 1.872 178.094 176.300 -0.129 0.000 0.994 191 D CA 1.517 55.459 54.000 -0.097 0.000 0.830 191 D CB -0.046 40.741 40.800 -0.023 0.000 0.959 191 D HN 0.140 nan 8.370 nan 0.000 0.452 192 A N 1.278 123.974 122.820 -0.207 0.000 1.851 192 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 192 A C 2.280 179.789 177.584 -0.125 0.000 1.195 192 A CA 1.406 53.305 52.037 -0.231 0.000 0.622 192 A CB -1.024 17.661 19.000 -0.525 0.000 0.831 192 A HN 0.232 nan 8.150 nan 0.000 0.444 193 L N -0.197 120.971 121.223 -0.092 0.000 2.013 193 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 193 L C 2.709 179.547 176.870 -0.053 0.000 1.073 193 L CA 2.526 57.342 54.840 -0.040 0.000 0.753 193 L CB -0.664 41.395 42.059 0.000 0.000 0.890 193 L HN 0.381 nan 8.230 nan 0.000 0.432 194 A N -1.283 121.493 122.820 -0.073 0.000 2.019 194 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 194 A C 2.160 179.709 177.584 -0.059 0.000 1.164 194 A CA 1.813 53.813 52.037 -0.063 0.000 0.644 194 A CB -0.455 18.504 19.000 -0.068 0.000 0.805 194 A HN 0.559 nan 8.150 nan 0.000 0.449 195 K N -1.765 118.595 120.400 -0.067 0.000 2.358 195 K HA 0.282 4.602 4.320 -0.001 0.000 0.197 195 K C 0.719 177.288 176.600 -0.051 0.000 1.025 195 K CA 0.464 56.710 56.287 -0.068 0.000 1.104 195 K CB 0.341 32.788 32.500 -0.088 0.000 0.855 195 K HN 0.616 nan 8.250 nan 0.000 0.531 196 G N 1.517 110.292 108.800 -0.041 0.000 2.141 196 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.195 196 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.195 196 G C 0.044 174.935 174.900 -0.015 0.000 1.012 196 G CA -0.118 44.966 45.100 -0.026 0.000 0.696 196 G HN 0.370 nan 8.290 nan 0.000 0.508 197 A N 0.155 122.965 122.820 -0.016 0.000 2.450 197 A HA 0.548 4.867 4.320 -0.001 0.000 0.255 197 A C 1.261 178.853 177.584 0.012 0.000 1.096 197 A CA 0.712 52.754 52.037 0.008 0.000 0.778 197 A CB 0.351 19.357 19.000 0.009 0.000 1.031 197 A HN 0.222 nan 8.150 nan 0.000 0.494 198 D N 0.995 121.409 120.400 0.022 0.000 2.194 198 D HA 0.049 4.689 4.640 -0.001 0.000 0.204 198 D C 0.306 176.612 176.300 0.010 0.000 0.964 198 D CA 1.331 55.336 54.000 0.008 0.000 0.846 198 D CB -0.030 40.780 40.800 0.017 0.000 0.962 198 D HN 0.254 nan 8.370 nan 0.000 0.490 199 V N -0.111 119.846 119.914 0.071 0.000 2.841 199 V HA 0.275 4.394 4.120 -0.001 0.000 0.310 199 V C -1.226 174.997 176.094 0.217 0.000 1.090 199 V CA -1.122 61.255 62.300 0.128 0.000 0.930 199 V CB 2.890 34.832 31.823 0.197 0.000 1.014 199 V HN 0.040 nan 8.190 nan 0.000 0.425 200 Y N 4.135 124.465 120.300 0.050 0.000 2.328 200 Y HA 0.678 5.228 4.550 -0.001 0.000 0.336 200 Y C -0.469 175.457 175.900 0.042 0.000 0.960 200 Y CA -0.984 57.148 58.100 0.052 0.000 1.134 200 Y CB 1.492 39.983 38.460 0.053 0.000 1.166 200 Y HN 0.555 nan 8.280 nan 0.000 0.464 201 I N 6.189 126.723 120.570 -0.059 0.000 2.312 201 I HA 0.372 4.541 4.170 -0.001 0.000 0.290 201 I C -0.125 175.688 176.117 -0.507 0.000 1.008 201 I CA -0.114 61.044 61.300 -0.236 0.000 1.226 201 I CB 1.643 39.577 38.000 -0.110 0.000 1.371 201 I HN 0.573 nan 8.210 nan 0.000 0.468 202 T N 3.554 117.790 114.554 -0.530 0.000 2.840 202 T HA 0.587 4.937 4.350 -0.001 0.000 0.317 202 T C -0.452 174.076 174.700 -0.287 0.000 1.401 202 T CA -0.474 61.341 62.100 -0.474 0.000 1.028 202 T CB 1.734 70.167 68.868 -0.725 0.000 1.317 202 T HN 0.708 nan 8.240 nan 0.000 0.495 203 G N 0.413 109.102 108.800 -0.186 0.000 2.462 203 G HA2 0.519 4.479 3.960 -0.001 0.000 0.319 203 G HA3 0.519 4.479 3.960 -0.001 0.000 0.319 203 G C -0.184 174.715 174.900 -0.000 0.000 1.171 203 G CA 0.376 45.432 45.100 -0.073 0.000 0.920 203 G HN 1.075 nan 8.290 nan 0.000 0.499 204 D N -1.198 119.244 120.400 0.070 0.000 2.699 204 D HA -0.199 4.441 4.640 -0.001 0.000 0.239 204 D C -0.015 176.268 176.300 -0.029 0.000 1.136 204 D CA 0.382 54.432 54.000 0.083 0.000 0.668 204 D CB -1.585 39.301 40.800 0.143 0.000 1.060 204 D HN 0.397 nan 8.370 nan 0.000 0.429 205 I N 1.987 122.541 120.570 -0.026 0.000 2.337 205 I HA 0.130 4.300 4.170 -0.001 0.000 0.291 205 I C 0.655 176.834 176.117 0.104 0.000 1.046 205 I CA -0.860 60.402 61.300 -0.063 0.000 1.324 205 I CB 0.252 38.203 38.000 -0.081 0.000 1.409 205 I HN -0.016 nan 8.210 nan 0.000 0.494 206 Y N 5.611 125.931 120.300 0.034 0.000 2.457 206 Y HA -0.103 4.447 4.550 -0.000 0.000 0.341 206 Y C 1.229 177.191 175.900 0.103 0.000 1.240 206 Y CA -0.593 57.557 58.100 0.083 0.000 1.437 206 Y CB -0.128 38.395 38.460 0.104 0.000 1.328 206 Y HN 0.458 nan 8.280 nan 0.000 0.588 207 Y N 1.310 121.725 120.300 0.191 0.000 2.069 207 Y HA -0.387 4.163 4.550 -0.000 0.000 0.278 207 Y C 2.667 178.652 175.900 0.141 0.000 1.175 207 Y CA 2.674 60.847 58.100 0.122 0.000 1.134 207 Y CB -0.325 38.191 38.460 0.094 0.000 0.965 207 Y HN 0.809 nan 8.280 nan 0.000 0.498 208 H N -0.773 118.424 119.070 0.212 0.000 2.389 208 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 208 H C 2.057 177.411 175.328 0.043 0.000 1.081 208 H CA 2.225 58.340 56.048 0.113 0.000 1.345 208 H CB -0.417 29.456 29.762 0.184 0.000 1.393 208 H HN 0.362 nan 8.280 nan 0.000 0.520 209 T N 0.237 114.817 114.554 0.044 0.000 2.746 209 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 209 T C 2.267 176.802 174.700 -0.276 0.000 1.039 209 T CA 1.316 63.352 62.100 -0.107 0.000 1.142 209 T CB -0.746 68.102 68.868 -0.033 0.000 0.866 209 T HN 0.527 nan 8.240 nan 0.000 0.444 210 A N 1.573 124.262 122.820 -0.218 0.000 1.908 210 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 210 A C 2.317 179.700 177.584 -0.336 0.000 1.181 210 A CA 1.736 53.605 52.037 -0.280 0.000 0.627 210 A CB -0.718 18.150 19.000 -0.221 0.000 0.818 210 A HN 0.578 nan 8.150 nan 0.000 0.445 211 Q N -0.077 119.536 119.800 -0.311 0.000 2.084 211 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 211 Q C 0.217 176.096 176.000 -0.201 0.000 0.978 211 Q CA 0.842 56.512 55.803 -0.220 0.000 0.844 211 Q CB -0.223 28.424 28.738 -0.152 0.000 0.898 211 Q HN 0.612 nan 8.270 nan 0.000 0.426 215 S N 0.560 116.254 115.700 -0.010 0.000 2.387 215 S HA -0.178 4.292 4.470 -0.001 0.000 0.230 215 S C 1.066 175.681 174.600 0.026 0.000 1.035 215 S CA 1.959 60.178 58.200 0.032 0.000 1.014 215 S CB -0.164 63.053 63.200 0.028 0.000 0.836 215 S HN 0.376 nan 8.310 nan 0.000 0.466 216 D N 0.051 120.468 120.400 0.027 0.000 2.355 216 D HA 0.191 4.831 4.640 -0.001 0.000 0.218 216 D C 1.397 177.708 176.300 0.019 0.000 1.004 216 D CA 0.755 54.785 54.000 0.050 0.000 0.880 216 D CB -0.186 40.693 40.800 0.131 0.000 0.911 216 D HN 0.471 nan 8.370 nan 0.000 0.528 217 G N 0.881 109.674 108.800 -0.010 0.000 2.149 217 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.235 217 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.235 217 G C -0.132 174.737 174.900 -0.053 0.000 1.018 217 G CA 0.072 45.153 45.100 -0.031 0.000 0.728 217 G HN 0.307 nan 8.290 nan 0.000 0.508 218 L N 1.105 122.292 121.223 -0.060 0.000 2.265 218 L HA 0.737 5.076 4.340 -0.001 0.000 0.289 218 L C 0.514 177.305 176.870 -0.132 0.000 1.033 218 L CA -0.965 53.838 54.840 -0.062 0.000 0.814 218 L CB 0.857 42.920 42.059 0.007 0.000 1.203 218 L HN 0.167 nan 8.230 nan 0.000 0.423 219 L N 4.675 125.787 121.223 -0.186 0.000 2.453 219 L HA 0.721 5.060 4.340 -0.001 0.000 0.261 219 L C 0.370 177.195 176.870 -0.074 0.000 1.179 219 L CA -0.167 54.498 54.840 -0.292 0.000 0.813 219 L CB 0.857 42.463 42.059 -0.756 0.000 1.110 219 L HN 0.817 nan 8.230 nan 0.000 0.466 220 A N 2.481 125.315 122.820 0.024 0.000 2.569 220 A HA 0.883 5.202 4.320 -0.001 0.000 0.290 220 A C -1.329 176.376 177.584 0.203 0.000 1.136 220 A CA -0.555 51.546 52.037 0.106 0.000 0.710 220 A CB 1.649 20.648 19.000 -0.002 0.000 1.303 220 A HN 0.573 nan 8.150 nan 0.000 0.413 221 L N 1.129 122.396 121.223 0.073 0.000 2.438 221 L HA 0.421 4.761 4.340 -0.001 0.000 0.270 221 L C -1.443 175.375 176.870 -0.087 0.000 0.972 221 L CA -0.645 54.202 54.840 0.011 0.000 0.831 221 L CB 2.203 44.252 42.059 -0.017 0.000 1.273 221 L HN 0.742 nan 8.230 nan 0.000 0.405 222 D N 5.457 125.809 120.400 -0.080 0.000 2.472 222 D HA 0.266 4.905 4.640 -0.001 0.000 0.234 222 D C -1.828 174.403 176.300 -0.116 0.000 1.088 222 D CA -1.838 52.097 54.000 -0.109 0.000 0.882 222 D CB 1.748 42.507 40.800 -0.069 0.000 1.037 222 D HN 0.207 nan 8.370 nan 0.000 0.520 223 P HA 0.169 nan 4.420 nan 0.000 0.249 223 P C 0.665 177.894 177.300 -0.119 0.000 1.241 223 P CA 0.130 63.119 63.100 -0.186 0.000 0.781 223 P CB 0.046 31.532 31.700 -0.356 0.000 1.088 224 G N 0.747 109.510 108.800 -0.061 0.000 2.880 224 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.617 224 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.617 224 G C 0.550 175.505 174.900 0.091 0.000 1.493 224 G CA -0.128 45.002 45.100 0.050 0.000 0.916 224 G HN 0.302 nan 8.290 nan 0.000 0.553 225 H N -0.583 118.551 119.070 0.107 0.000 2.456 225 H HA -0.086 4.469 4.556 -0.000 0.000 0.296 225 H C 2.068 177.529 175.328 0.223 0.000 1.079 225 H CA 2.061 58.199 56.048 0.150 0.000 1.322 225 H CB 0.211 30.075 29.762 0.170 0.000 1.388 225 H HN 0.527 nan 8.280 nan 0.000 0.538 226 Y N 1.243 121.635 120.300 0.153 0.000 2.571 226 Y HA -0.088 4.462 4.550 -0.000 0.000 0.294 226 Y C 2.421 178.383 175.900 0.103 0.000 1.141 226 Y CA 0.224 58.411 58.100 0.145 0.000 1.308 226 Y CB -0.021 38.534 38.460 0.158 0.000 1.002 226 Y HN 0.225 nan 8.280 nan 0.000 0.551 227 I N -1.001 119.579 120.570 0.016 0.000 2.800 227 I HA -0.226 3.944 4.170 -0.001 0.000 0.266 227 I C 1.710 177.907 176.117 0.134 0.000 1.249 227 I CA 1.598 62.841 61.300 -0.096 0.000 1.458 227 I CB -0.508 37.064 38.000 -0.713 0.000 1.093 227 I HN 0.293 nan 8.210 nan 0.000 0.466 228 E N 2.209 122.478 120.200 0.116 0.000 2.502 228 E HA -0.042 4.308 4.350 -0.001 0.000 0.194 228 E C 1.901 178.581 176.600 0.135 0.000 1.062 228 E CA 0.921 57.455 56.400 0.224 0.000 0.867 228 E CB -0.220 29.589 29.700 0.182 0.000 0.888 228 E HN 0.603 nan 8.360 nan 0.000 0.510 229 V N -0.380 119.484 119.914 -0.084 0.000 2.688 229 V HA -0.265 3.855 4.120 -0.001 0.000 0.256 229 V C 2.165 178.321 176.094 0.103 0.000 1.084 229 V CA 0.873 63.116 62.300 -0.096 0.000 1.103 229 V CB -0.946 30.682 31.823 -0.325 0.000 0.688 229 V HN 0.199 nan 8.190 nan 0.000 0.480 230 I N 0.367 121.059 120.570 0.203 0.000 2.185 230 I HA -0.291 3.879 4.170 -0.001 0.000 0.246 230 I C 2.398 178.627 176.117 0.187 0.000 1.088 230 I CA 2.238 63.665 61.300 0.213 0.000 1.347 230 I CB -1.611 36.610 38.000 0.368 0.000 1.041 230 I HN 0.463 nan 8.210 nan 0.000 0.415 231 F N 1.955 122.011 119.950 0.177 0.000 2.063 231 F HA -0.329 4.197 4.527 -0.000 0.000 0.297 231 F C 2.507 178.364 175.800 0.094 0.000 1.099 231 F CA 2.382 60.512 58.000 0.216 0.000 1.220 231 F CB -0.515 38.583 39.000 0.164 0.000 0.972 231 F HN -0.129 nan 8.300 nan 0.000 0.487 232 V N 0.398 120.414 119.914 0.169 0.000 2.287 232 V HA -0.333 3.786 4.120 -0.001 0.000 0.248 232 V C 2.384 178.407 176.094 -0.120 0.000 1.053 232 V CA 2.378 64.695 62.300 0.028 0.000 1.027 232 V CB -0.861 31.026 31.823 0.107 0.000 0.646 232 V HN 0.552 nan 8.190 nan 0.000 0.447 233 E N -0.146 119.988 120.200 -0.110 0.000 2.046 233 E HA -0.208 4.142 4.350 -0.001 0.000 0.190 233 E C 2.283 178.710 176.600 -0.288 0.000 0.982 233 E CA 0.936 57.241 56.400 -0.159 0.000 0.800 233 E CB -0.001 29.631 29.700 -0.115 0.000 0.756 233 E HN 0.347 nan 8.360 nan 0.000 0.449 234 K N 0.622 120.769 120.400 -0.421 0.000 2.057 234 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 234 K C 2.223 178.455 176.600 -0.612 0.000 1.050 234 K CA 1.026 56.880 56.287 -0.721 0.000 0.935 234 K CB -0.341 31.272 32.500 -1.478 0.000 0.715 234 K HN 0.343 nan 8.250 nan 0.000 0.439 235 I N 0.833 121.109 120.570 -0.489 0.000 2.353 235 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 235 I C 2.394 178.316 176.117 -0.326 0.000 1.119 235 I CA 0.845 61.910 61.300 -0.393 0.000 1.417 235 I CB -0.385 37.328 38.000 -0.478 0.000 1.078 235 I HN 0.012 nan 8.210 nan 0.000 0.421 236 A N 1.068 123.722 122.820 -0.277 0.000 1.883 236 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 236 A C 2.561 180.007 177.584 -0.230 0.000 1.186 236 A CA 2.062 53.983 52.037 -0.193 0.000 0.624 236 A CB -0.843 18.077 19.000 -0.135 0.000 0.822 236 A HN 0.429 nan 8.150 nan 0.000 0.444 237 A N -0.701 121.949 122.820 -0.284 0.000 1.902 237 A HA -0.021 4.299 4.320 -0.001 0.000 0.217 237 A C 2.134 179.477 177.584 -0.401 0.000 1.181 237 A CA 1.741 53.597 52.037 -0.302 0.000 0.623 237 A CB -0.630 18.184 19.000 -0.310 0.000 0.818 237 A HN 0.666 nan 8.150 nan 0.000 0.443 238 L N -0.168 120.737 121.223 -0.530 0.000 2.012 238 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 238 L C 2.321 178.586 176.870 -1.008 0.000 1.073 238 L CA 1.827 56.176 54.840 -0.817 0.000 0.748 238 L CB -0.550 40.963 42.059 -0.910 0.000 0.891 238 L HN 0.414 nan 8.230 nan 0.000 0.431 239 L N -1.473 119.373 121.223 -0.629 0.000 2.056 239 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 239 L C 2.447 179.226 176.870 -0.153 0.000 1.078 239 L CA 1.209 55.884 54.840 -0.275 0.000 0.749 239 L CB -0.681 41.392 42.059 0.023 0.000 0.901 239 L HN 0.194 nan 8.230 nan 0.000 0.433 240 S N -0.603 114.995 115.700 -0.170 0.000 2.400 240 S HA -0.261 4.209 4.470 -0.001 0.000 0.232 240 S C 1.900 176.396 174.600 -0.172 0.000 1.025 240 S CA 1.319 59.444 58.200 -0.125 0.000 0.993 240 S CB -0.184 62.945 63.200 -0.117 0.000 0.808 240 S HN 0.345 nan 8.310 nan 0.000 0.478 241 Q N 0.075 119.718 119.800 -0.262 0.000 2.083 241 Q HA -0.026 4.314 4.340 -0.001 0.000 0.198 241 Q C 1.626 177.529 176.000 -0.161 0.000 0.969 241 Q CA 1.319 56.987 55.803 -0.224 0.000 0.838 241 Q CB -0.326 28.249 28.738 -0.272 0.000 0.900 241 Q HN 0.561 nan 8.270 nan 0.000 0.436 242 W N 1.393 122.452 121.300 -0.402 0.000 2.335 242 W HA -0.116 4.544 4.660 -0.001 0.000 0.311 242 W C 2.019 177.934 176.519 -1.008 0.000 1.213 242 W CA 1.259 58.198 57.345 -0.677 0.000 1.274 242 W CB -1.023 27.951 29.460 -0.811 0.000 1.148 242 W HN 0.226 nan 8.180 nan 0.000 0.498 243 K N 0.895 120.942 120.400 -0.589 0.000 2.044 243 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 243 K C 1.592 178.053 176.600 -0.232 0.000 1.049 243 K CA 1.721 57.776 56.287 -0.386 0.000 0.927 243 K CB -0.276 32.243 32.500 0.032 0.000 0.713 243 K HN 0.092 nan 8.250 nan 0.000 0.443 244 E N 0.793 120.892 120.200 -0.168 0.000 2.046 244 E HA -0.127 4.223 4.350 -0.001 0.000 0.190 244 E C 1.849 178.382 176.600 -0.112 0.000 0.982 244 E CA 1.038 57.377 56.400 -0.103 0.000 0.800 244 E CB -0.174 29.477 29.700 -0.083 0.000 0.756 244 E HN 0.398 nan 8.360 nan 0.000 0.449 245 D N 0.952 121.268 120.400 -0.139 0.000 2.097 245 D HA -0.097 4.542 4.640 -0.001 0.000 0.197 245 D C 1.512 177.732 176.300 -0.133 0.000 0.984 245 D CA 1.084 55.017 54.000 -0.111 0.000 0.826 245 D CB -0.119 40.630 40.800 -0.084 0.000 0.973 245 D HN 0.117 nan 8.370 nan 0.000 0.460 246 K N -0.194 120.057 120.400 -0.247 0.000 2.444 246 K HA 0.210 4.530 4.320 -0.001 0.000 0.193 246 K C 0.814 177.375 176.600 -0.066 0.000 1.024 246 K CA 0.365 56.519 56.287 -0.221 0.000 1.077 246 K CB 0.574 32.828 32.500 -0.409 0.000 0.833 246 K HN 0.114 nan 8.250 nan 0.000 0.517 247 G N 1.891 110.656 108.800 -0.058 0.000 2.314 247 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.292 247 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.292 247 G C -0.604 174.423 174.900 0.212 0.000 1.059 247 G CA -0.349 44.785 45.100 0.057 0.000 0.982 247 G HN 0.168 nan 8.290 nan 0.000 0.505 248 W N 0.401 121.713 121.300 0.022 0.000 2.218 248 W HA 0.518 5.177 4.660 -0.001 0.000 0.326 248 W C 1.322 177.851 176.519 0.016 0.000 1.276 248 W CA -0.702 56.655 57.345 0.021 0.000 1.210 248 W CB 0.761 30.243 29.460 0.038 0.000 1.143 248 W HN 0.602 nan 8.180 nan 0.000 0.563 249 S N 3.142 118.973 115.700 0.219 0.000 2.849 249 S HA 0.439 4.909 4.470 -0.001 0.000 0.244 249 S C -0.212 174.443 174.600 0.093 0.000 1.297 249 S CA -0.499 57.772 58.200 0.118 0.000 1.241 249 S CB -1.325 61.912 63.200 0.062 0.000 0.958 249 S HN 0.338 nan 8.310 nan 0.000 0.489 250 I N -3.135 117.523 120.570 0.148 0.000 2.969 250 I HA 0.679 4.849 4.170 -0.001 0.000 0.307 250 I C -1.618 174.573 176.117 0.124 0.000 1.149 250 I CA -1.154 60.212 61.300 0.109 0.000 1.008 250 I CB 1.838 39.887 38.000 0.081 0.000 1.232 250 I HN -0.188 nan 8.210 nan 0.000 0.435 251 D N 3.862 124.312 120.400 0.083 0.000 2.177 251 D HA 0.584 5.223 4.640 -0.001 0.000 0.247 251 D C -0.714 175.630 176.300 0.073 0.000 1.063 251 D CA 0.190 54.232 54.000 0.070 0.000 0.867 251 D CB 2.349 43.175 40.800 0.043 0.000 1.168 251 D HN 0.374 nan 8.370 nan 0.000 0.445 252 I N 2.605 123.215 120.570 0.067 0.000 2.354 252 I HA 0.234 4.404 4.170 -0.001 0.000 0.286 252 I C -0.460 175.667 176.117 0.016 0.000 1.007 252 I CA -0.365 60.966 61.300 0.053 0.000 1.167 252 I CB 1.005 39.044 38.000 0.065 0.000 1.320 252 I HN 0.062 nan 8.210 nan 0.000 0.458 253 L N 7.854 129.087 121.223 0.016 0.000 2.329 253 L HA 0.676 5.016 4.340 -0.001 0.000 0.279 253 L C -2.391 174.481 176.870 0.004 0.000 1.014 253 L CA -1.929 52.916 54.840 0.007 0.000 0.814 253 L CB 1.350 43.420 42.059 0.017 0.000 1.257 253 L HN 0.304 nan 8.230 nan 0.000 0.424 254 P HA 0.094 nan 4.420 nan 0.000 0.285 254 P C -0.382 176.935 177.300 0.029 0.000 1.259 254 P CA -0.368 62.733 63.100 0.001 0.000 0.794 254 P CB 1.585 33.274 31.700 -0.017 0.000 0.940 255 S N 1.824 117.556 115.700 0.054 0.000 2.533 255 S HA 0.024 4.493 4.470 -0.001 0.000 0.282 255 S C 0.889 175.531 174.600 0.071 0.000 1.304 255 S CA -0.187 58.054 58.200 0.068 0.000 1.063 255 S CB -0.158 63.098 63.200 0.093 0.000 0.881 255 S HN 0.566 nan 8.310 nan 0.000 0.493 256 Q N 3.514 123.352 119.800 0.064 0.000 2.139 256 Q HA 0.414 4.753 4.340 -0.001 0.000 0.219 256 Q C 0.062 176.111 176.000 0.081 0.000 0.805 256 Q CA -0.481 55.365 55.803 0.073 0.000 1.024 256 Q CB 0.381 29.151 28.738 0.053 0.000 1.163 256 Q HN 0.624 nan 8.270 nan 0.000 0.485 257 A N 1.427 124.295 122.820 0.081 0.000 2.404 257 A HA 0.356 4.676 4.320 -0.001 0.000 0.273 257 A C -0.006 177.650 177.584 0.119 0.000 1.144 257 A CA -0.212 51.873 52.037 0.079 0.000 0.806 257 A CB 0.915 19.951 19.000 0.060 0.000 1.080 257 A HN 0.308 nan 8.150 nan 0.000 0.509 258 S N 1.649 117.421 115.700 0.121 0.000 2.528 258 S HA 0.343 4.813 4.470 -0.001 0.000 0.277 258 S C 1.168 175.830 174.600 0.104 0.000 1.297 258 S CA 0.289 58.588 58.200 0.165 0.000 1.052 258 S CB 0.154 63.426 63.200 0.120 0.000 0.917 258 S HN 1.097 nan 8.310 nan 0.000 0.492 259 T N 1.464 116.099 114.554 0.135 0.000 3.228 259 T HA 0.249 4.599 4.350 -0.001 0.000 0.278 259 T C 0.090 174.740 174.700 -0.083 0.000 1.014 259 T CA -0.655 61.474 62.100 0.049 0.000 0.904 259 T CB -0.421 68.511 68.868 0.106 0.000 1.110 259 T HN 0.465 nan 8.240 nan 0.000 0.541 260 N N 3.743 122.270 118.700 -0.288 0.000 2.420 260 N HA 0.230 4.970 4.740 -0.001 0.000 0.262 260 N C -1.486 173.763 175.510 -0.436 0.000 1.144 260 N CA -2.014 50.691 53.050 -0.574 0.000 0.952 260 N CB 1.484 39.344 38.487 -1.045 0.000 1.081 260 N HN 0.124 nan 8.380 nan 0.000 0.480 261 P HA 0.147 nan 4.420 nan 0.000 0.255 261 P C -0.829 175.935 177.300 -0.893 0.000 1.248 261 P CA 0.267 62.930 63.100 -0.728 0.000 0.807 261 P CB 0.078 31.256 31.700 -0.871 0.000 1.150 262 F N 1.261 120.818 119.950 -0.655 0.000 2.403 262 F HA 0.342 4.868 4.527 -0.001 0.000 0.355 262 F C 0.659 176.114 175.800 -0.575 0.000 1.119 262 F CA -1.193 56.492 58.000 -0.526 0.000 1.007 262 F CB 0.627 39.498 39.000 -0.215 0.000 1.194 262 F HN -0.082 nan 8.300 nan 0.000 0.443 263 H N 2.194 121.349 119.070 0.142 0.000 2.638 263 H HA 0.276 4.831 4.556 -0.001 0.000 0.317 263 H C -0.499 174.852 175.328 0.037 0.000 1.006 263 H CA -0.849 55.253 56.048 0.090 0.000 1.222 263 H CB 0.651 30.438 29.762 0.041 0.000 1.419 263 H HN 0.559 nan 8.280 nan 0.000 0.489 264 H N 2.285 121.437 119.070 0.137 0.000 2.732 264 H HA 0.120 4.676 4.556 -0.000 0.000 0.351 264 H C 1.058 176.424 175.328 0.064 0.000 1.090 264 H CA 0.288 56.378 56.048 0.070 0.000 1.431 264 H CB 0.521 30.309 29.762 0.044 0.000 1.447 264 H HN 0.594 nan 8.280 nan 0.000 0.582 265 I N 0.000 120.628 120.570 0.097 0.000 2.984 265 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 265 I CA 0.000 61.341 61.300 0.068 0.000 1.566 265 I CB 0.000 38.051 38.000 0.085 0.000 1.214 265 I HN 0.000 nan 8.210 nan 0.000 0.494