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 1ae6_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAPS VPVTPGESLS IScRSSSNGD TFLYWFLQRP GQSPQLLIYR DATA SEQUENCE MSNLASGVPD RFSGSGSGTA FTLRVSRVEA EDVGVYYcMQ HLEYPFTFGA DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.042 0.000 2.045 1 D CA 0.000 54.026 54.000 0.044 0.000 0.868 1 D CB 0.000 40.824 40.800 0.039 0.000 0.688 2 I N 2.278 122.874 120.570 0.043 0.000 2.354 2 I HA 0.166 3.602 4.170 -1.224 0.000 0.286 2 I C 0.457 176.597 176.117 0.037 0.000 1.007 2 I CA -0.932 60.391 61.300 0.038 0.000 1.167 2 I CB 1.601 39.620 38.000 0.032 0.000 1.320 2 I HN 0.084 nan 8.210 nan 0.000 0.458 3 V N 5.765 125.704 119.914 0.042 0.000 2.450 3 V HA 0.141 3.526 4.120 -1.224 0.000 0.281 3 V C 0.484 176.606 176.094 0.048 0.000 1.019 3 V CA -0.163 62.165 62.300 0.047 0.000 1.062 3 V CB -0.072 31.779 31.823 0.048 0.000 0.979 3 V HN 0.580 nan 8.190 nan 0.000 0.477 4 M N 5.654 125.282 119.600 0.046 0.000 2.113 4 M HA 0.409 4.154 4.480 -1.224 0.000 0.352 4 M C 0.184 176.525 176.300 0.068 0.000 1.170 4 M CA 0.006 55.328 55.300 0.037 0.000 1.053 4 M CB 1.215 33.817 32.600 0.004 0.000 1.601 4 M HN 0.930 nan 8.290 nan 0.000 0.459 5 T N 1.404 116.006 114.554 0.079 0.000 2.824 5 T HA 0.647 4.262 4.350 -1.224 0.000 0.282 5 T C -0.402 174.365 174.700 0.111 0.000 0.993 5 T CA -0.881 61.275 62.100 0.092 0.000 0.967 5 T CB 1.890 70.807 68.868 0.082 0.000 0.960 5 T HN 0.606 nan 8.240 nan 0.000 0.441 6 Q N 1.687 121.559 119.800 0.120 0.000 2.401 6 Q HA 0.550 4.156 4.340 -1.224 0.000 0.260 6 Q C 1.155 177.222 176.000 0.112 0.000 1.034 6 Q CA -0.859 55.027 55.803 0.140 0.000 0.737 6 Q CB 1.670 30.510 28.738 0.169 0.000 1.227 6 Q HN 0.963 nan 8.270 nan 0.000 0.488 7 A N 2.930 125.811 122.820 0.101 0.000 1.901 7 A HA -0.233 3.353 4.320 -1.224 0.000 0.227 7 A C 0.945 178.567 177.584 0.064 0.000 1.551 7 A CA 2.109 54.191 52.037 0.074 0.000 0.769 7 A CB -0.699 18.341 19.000 0.067 0.000 0.845 7 A HN 0.708 nan 8.150 nan 0.000 0.481 8 A N -0.983 121.874 122.820 0.062 0.000 2.301 8 A HA 0.579 4.165 4.320 -1.224 0.000 0.298 8 A C -1.378 176.240 177.584 0.057 0.000 1.185 8 A CA -1.068 50.998 52.037 0.049 0.000 0.830 8 A CB 0.503 19.526 19.000 0.037 0.000 1.112 8 A HN 0.248 nan 8.150 nan 0.000 0.508 9 P HA -0.030 nan 4.420 nan 0.000 0.217 9 P C 0.237 177.565 177.300 0.046 0.000 1.151 9 P CA 1.456 64.583 63.100 0.046 0.000 0.828 9 P CB 0.218 31.934 31.700 0.027 0.000 0.788 10 S N -1.976 113.746 115.700 0.037 0.000 2.549 10 S HA 0.627 4.362 4.470 -1.224 0.000 0.280 10 S C -1.060 173.565 174.600 0.041 0.000 1.109 10 S CA -0.825 57.403 58.200 0.046 0.000 0.905 10 S CB 2.045 65.267 63.200 0.037 0.000 1.081 10 S HN -0.233 nan 8.310 nan 0.000 0.477 11 V N 2.641 122.584 119.914 0.050 0.000 2.509 11 V HA 0.513 3.898 4.120 -1.224 0.000 0.289 11 V C -2.608 173.517 176.094 0.052 0.000 1.026 11 V CA -1.406 60.915 62.300 0.036 0.000 0.872 11 V CB 1.835 33.663 31.823 0.008 0.000 1.017 11 V HN 0.882 nan 8.190 nan 0.000 0.436 12 P HA 0.507 nan 4.420 nan 0.000 0.285 12 P C -0.955 176.383 177.300 0.064 0.000 1.259 12 P CA -0.224 62.935 63.100 0.099 0.000 0.794 12 P CB 2.020 33.809 31.700 0.147 0.000 0.940 13 V N -0.421 119.525 119.914 0.053 0.000 2.932 13 V HA 0.625 4.010 4.120 -1.224 0.000 0.307 13 V C 0.005 176.105 176.094 0.010 0.000 1.147 13 V CA -0.876 61.435 62.300 0.019 0.000 0.951 13 V CB 1.303 33.118 31.823 -0.013 0.000 1.031 13 V HN 0.679 nan 8.190 nan 0.000 0.426 14 T N 1.466 116.018 114.554 -0.003 0.000 2.897 14 T HA 0.588 4.203 4.350 -1.224 0.000 0.294 14 T C -2.478 172.205 174.700 -0.028 0.000 1.004 14 T CA -1.644 60.445 62.100 -0.019 0.000 1.106 14 T CB 1.058 69.914 68.868 -0.020 0.000 0.949 14 T HN 0.719 nan 8.240 nan 0.000 0.520 15 P HA 0.273 nan 4.420 nan 0.000 0.261 15 P C 1.065 178.342 177.300 -0.038 0.000 1.183 15 P CA 1.145 64.225 63.100 -0.034 0.000 0.761 15 P CB 0.252 31.932 31.700 -0.033 0.000 0.785 16 G N 2.240 111.012 108.800 -0.046 0.000 2.339 16 G HA2 -0.183 3.042 3.960 -1.224 0.000 0.209 16 G HA3 -0.183 3.042 3.960 -1.224 0.000 0.209 16 G C 0.245 175.110 174.900 -0.057 0.000 1.015 16 G CA -0.424 44.646 45.100 -0.049 0.000 0.635 16 G HN 0.515 nan 8.290 nan 0.000 0.499 17 E N 1.142 121.310 120.200 -0.053 0.000 2.410 17 E HA 0.468 4.083 4.350 -1.224 0.000 0.255 17 E C 0.547 177.098 176.600 -0.081 0.000 1.194 17 E CA 0.475 56.840 56.400 -0.057 0.000 0.955 17 E CB 0.669 30.343 29.700 -0.044 0.000 0.988 17 E HN 0.541 nan 8.360 nan 0.000 0.461 18 S N 1.222 116.871 115.700 -0.084 0.000 2.462 18 S HA 0.476 4.211 4.470 -1.224 0.000 0.294 18 S C -0.694 173.838 174.600 -0.113 0.000 1.144 18 S CA -0.949 57.185 58.200 -0.111 0.000 1.088 18 S CB 1.024 64.163 63.200 -0.101 0.000 1.009 18 S HN 0.323 nan 8.310 nan 0.000 0.484 19 L N 2.325 123.457 121.223 -0.151 0.000 2.331 19 L HA 0.807 4.413 4.340 -1.224 0.000 0.275 19 L C -0.327 176.434 176.870 -0.182 0.000 1.022 19 L CA -0.091 54.655 54.840 -0.156 0.000 0.812 19 L CB 2.129 44.077 42.059 -0.184 0.000 1.257 19 L HN 0.878 nan 8.230 nan 0.000 0.435 20 S N 5.254 120.862 115.700 -0.153 0.000 2.756 20 S HA 0.661 4.396 4.470 -1.224 0.000 0.303 20 S C -0.853 173.665 174.600 -0.135 0.000 1.135 20 S CA -0.594 57.517 58.200 -0.148 0.000 1.066 20 S CB 0.160 63.303 63.200 -0.095 0.000 1.008 20 S HN 0.514 nan 8.310 nan 0.000 0.482 21 I N 3.543 123.997 120.570 -0.193 0.000 2.377 21 I HA 0.424 3.860 4.170 -1.224 0.000 0.293 21 I C 0.420 176.547 176.117 0.017 0.000 0.987 21 I CA -0.535 60.694 61.300 -0.120 0.000 1.185 21 I CB 1.960 39.816 38.000 -0.240 0.000 1.341 21 I HN 0.538 nan 8.210 nan 0.000 0.455 22 S N 5.139 120.917 115.700 0.131 0.000 2.565 22 S HA 0.621 4.357 4.470 -1.224 0.000 0.290 22 S C -0.908 173.903 174.600 0.352 0.000 1.150 22 S CA -0.419 57.915 58.200 0.223 0.000 1.058 22 S CB 1.433 64.711 63.200 0.130 0.000 1.032 22 S HN 0.783 nan 8.310 nan 0.000 0.510 23 c N 4.227 123.073 118.600 0.410 0.000 2.797 23 c HA 0.824 4.659 4.570 -1.224 0.000 0.306 23 c C -0.938 173.356 174.090 0.340 0.000 1.207 23 c CA -0.610 55.917 56.329 0.330 0.000 1.507 23 c CB 1.285 43.906 42.510 0.186 0.000 2.028 23 c HN 1.083 nan 8.230 nan 0.000 0.475 24 R N 2.990 123.637 120.500 0.246 0.000 2.574 24 R HA 0.622 4.228 4.340 -1.224 0.000 0.288 24 R C -0.333 176.088 176.300 0.201 0.000 1.004 24 R CA -0.014 56.232 56.100 0.243 0.000 0.895 24 R CB 2.050 32.434 30.300 0.139 0.000 1.191 24 R HN 0.977 nan 8.270 nan 0.000 0.444 25 S N 1.345 117.209 115.700 0.274 0.000 2.707 25 S HA 0.181 3.916 4.470 -1.224 0.000 0.276 25 S C 0.728 175.400 174.600 0.120 0.000 1.179 25 S CA -0.586 57.718 58.200 0.172 0.000 0.992 25 S CB 1.744 65.076 63.200 0.222 0.000 1.030 25 S HN 0.576 nan 8.310 nan 0.000 0.554 26 S N -0.653 115.096 115.700 0.082 0.000 2.478 26 S HA 0.135 3.870 4.470 -1.224 0.000 0.222 26 S C 1.236 175.871 174.600 0.059 0.000 1.008 26 S CA 0.845 59.082 58.200 0.063 0.000 0.928 26 S CB -0.246 62.984 63.200 0.049 0.000 0.781 26 S HN 0.796 nan 8.310 nan 0.000 0.518 27 S N -0.551 115.138 115.700 -0.017 0.000 2.099 27 S HA 0.161 3.897 4.470 -1.224 0.000 0.253 27 S C 0.915 175.525 174.600 0.016 0.000 0.937 27 S CA 0.196 58.396 58.200 0.001 0.000 1.507 27 S CB -1.156 62.041 63.200 -0.005 0.000 1.110 27 S HN 0.596 nan 8.310 nan 0.000 0.532 28 N N 0.859 119.573 118.700 0.023 0.000 2.453 28 N HA 0.042 4.047 4.740 -1.224 0.000 0.183 28 N C 1.174 176.721 175.510 0.061 0.000 1.041 28 N CA 1.235 54.316 53.050 0.052 0.000 0.900 28 N CB -0.110 38.429 38.487 0.087 0.000 0.961 28 N HN 0.593 nan 8.380 nan 0.000 0.443 29 G N 0.031 108.865 108.800 0.055 0.000 2.179 29 G HA2 -0.176 3.049 3.960 -1.224 0.000 0.220 29 G HA3 -0.176 3.049 3.960 -1.224 0.000 0.220 29 G C -0.856 174.091 174.900 0.078 0.000 0.990 29 G CA 0.025 45.158 45.100 0.055 0.000 0.646 29 G HN 0.390 nan 8.290 nan 0.000 0.517 30 D N 0.657 121.130 120.400 0.122 0.000 2.198 30 D HA 0.644 4.549 4.640 -1.224 0.000 0.247 30 D C -0.104 176.330 176.300 0.224 0.000 1.010 30 D CA 0.078 54.188 54.000 0.182 0.000 0.880 30 D CB 1.499 42.466 40.800 0.279 0.000 1.209 30 D HN 0.008 nan 8.370 nan 0.000 0.451 31 T N 1.728 116.407 114.554 0.209 0.000 2.770 31 T HA 0.236 3.851 4.350 -1.224 0.000 0.297 31 T C -0.056 174.790 174.700 0.242 0.000 0.997 31 T CA -0.525 61.702 62.100 0.212 0.000 0.949 31 T CB 0.037 69.026 68.868 0.202 0.000 0.941 31 T HN 0.082 nan 8.240 nan 0.000 0.457 32 F N 4.042 123.942 119.950 -0.082 0.000 2.685 32 F HA 0.327 4.119 4.527 -1.224 0.000 0.349 32 F C 0.141 175.790 175.800 -0.251 0.000 1.294 32 F CA -1.216 56.710 58.000 -0.123 0.000 1.201 32 F CB -0.884 38.127 39.000 0.018 0.000 1.615 32 F HN 0.317 nan 8.300 nan 0.000 0.674 33 L N 2.526 123.501 121.223 -0.413 0.000 2.362 33 L HA 0.631 4.236 4.340 -1.224 0.000 0.271 33 L C -1.590 174.747 176.870 -0.889 0.000 1.002 33 L CA -0.754 53.737 54.840 -0.582 0.000 0.818 33 L CB 1.519 43.182 42.059 -0.660 0.000 1.298 33 L HN 0.200 nan 8.230 nan 0.000 0.420 34 Y N 2.210 122.219 120.300 -0.485 0.000 2.442 34 Y HA 0.510 4.325 4.550 -1.225 0.000 0.344 34 Y C -1.346 174.190 175.900 -0.607 0.000 0.976 34 Y CA -0.407 57.409 58.100 -0.473 0.000 1.040 34 Y CB 1.753 39.986 38.460 -0.378 0.000 1.228 34 Y HN 0.540 nan 8.280 nan 0.000 0.451 35 W N 3.510 124.600 121.300 -0.349 0.000 2.656 35 W HA 0.703 4.628 4.660 -1.226 0.000 0.327 35 W C -1.422 174.854 176.519 -0.404 0.000 1.041 35 W CA -0.555 56.678 57.345 -0.188 0.000 1.229 35 W CB 1.314 30.731 29.460 -0.071 0.000 1.397 35 W HN 0.265 nan 8.180 nan 0.000 0.479 36 F N 2.548 122.767 119.950 0.447 0.000 2.631 36 F HA 0.671 4.462 4.527 -1.226 0.000 0.328 36 F C -0.634 175.310 175.800 0.239 0.000 1.067 36 F CA -1.373 56.814 58.000 0.311 0.000 0.969 36 F CB 1.378 40.575 39.000 0.329 0.000 1.332 36 F HN -0.061 nan 8.300 nan 0.000 0.490 37 L N 2.084 123.480 121.223 0.288 0.000 2.485 37 L HA 0.402 4.007 4.340 -1.224 0.000 0.260 37 L C -0.744 176.139 176.870 0.022 0.000 0.998 37 L CA -0.234 54.588 54.840 -0.029 0.000 0.883 37 L CB 1.204 43.109 42.059 -0.258 0.000 1.196 37 L HN 0.654 nan 8.230 nan 0.000 0.443 38 Q N 3.543 123.400 119.800 0.094 0.000 2.352 38 Q HA 0.385 3.991 4.340 -1.224 0.000 0.260 38 Q C -0.153 175.845 176.000 -0.004 0.000 0.976 38 Q CA 0.041 55.907 55.803 0.104 0.000 0.881 38 Q CB 0.673 29.558 28.738 0.246 0.000 1.235 38 Q HN 0.607 nan 8.270 nan 0.000 0.419 39 R N 4.930 125.433 120.500 0.005 0.000 2.672 39 R HA 0.193 3.799 4.340 -1.224 0.000 0.228 39 R C -2.551 173.752 176.300 0.005 0.000 1.501 39 R CA -0.815 55.277 56.100 -0.013 0.000 1.514 39 R CB 0.900 31.179 30.300 -0.035 0.000 1.489 39 R HN 0.570 nan 8.270 nan 0.000 0.747 40 P HA 0.242 nan 4.420 nan 0.000 0.286 40 P C 0.690 178.008 177.300 0.031 0.000 1.161 40 P CA 0.491 63.608 63.100 0.028 0.000 0.973 40 P CB 1.080 32.799 31.700 0.031 0.000 1.323 41 G N -0.038 108.775 108.800 0.021 0.000 3.502 41 G HA2 0.129 3.355 3.960 -1.224 0.000 0.267 41 G HA3 0.129 3.355 3.960 -1.224 0.000 0.267 41 G C 0.406 175.313 174.900 0.011 0.000 1.090 41 G CA 0.122 45.232 45.100 0.017 0.000 0.795 41 G HN 0.242 nan 8.290 nan 0.000 0.535 42 Q N 0.304 120.111 119.800 0.013 0.000 2.252 42 Q HA 0.563 4.169 4.340 -1.224 0.000 0.256 42 Q C 0.001 176.008 176.000 0.012 0.000 1.020 42 Q CA -0.671 55.138 55.803 0.010 0.000 0.913 42 Q CB 1.597 30.341 28.738 0.010 0.000 1.286 42 Q HN 0.256 nan 8.270 nan 0.000 0.480 43 S N 0.723 116.429 115.700 0.010 0.000 2.585 43 S HA 0.549 4.285 4.470 -1.224 0.000 0.277 43 S C -2.509 172.110 174.600 0.031 0.000 1.241 43 S CA -1.267 56.937 58.200 0.006 0.000 1.041 43 S CB 1.063 64.261 63.200 -0.004 0.000 0.987 43 S HN 0.376 nan 8.310 nan 0.000 0.512 44 P HA 0.164 nan 4.420 nan 0.000 0.268 44 P C -0.940 176.452 177.300 0.154 0.000 1.208 44 P CA -0.117 63.053 63.100 0.117 0.000 0.777 44 P CB 0.181 31.931 31.700 0.083 0.000 0.875 45 Q N 1.258 121.185 119.800 0.212 0.000 2.347 45 Q HA 0.550 4.156 4.340 -1.224 0.000 0.271 45 Q C -1.191 174.957 176.000 0.247 0.000 1.064 45 Q CA -1.249 54.666 55.803 0.188 0.000 0.800 45 Q CB 1.208 29.987 28.738 0.068 0.000 1.304 45 Q HN 0.147 nan 8.270 nan 0.000 0.438 46 L N 3.652 125.020 121.223 0.242 0.000 2.513 46 L HA 0.075 3.681 4.340 -1.224 0.000 0.272 46 L C -0.390 176.461 176.870 -0.030 0.000 1.187 46 L CA 0.565 55.437 54.840 0.054 0.000 0.895 46 L CB 0.266 42.382 42.059 0.095 0.000 1.147 46 L HN 0.969 nan 8.230 nan 0.000 0.483 47 L N 5.250 126.411 121.223 -0.103 0.000 2.347 47 L HA 0.332 3.937 4.340 -1.224 0.000 0.196 47 L C 0.068 176.877 176.870 -0.102 0.000 1.072 47 L CA 0.234 54.983 54.840 -0.153 0.000 0.817 47 L CB 0.151 42.081 42.059 -0.215 0.000 1.029 47 L HN 0.470 nan 8.230 nan 0.000 0.478 48 I N -0.562 119.972 120.570 -0.060 0.000 2.569 48 I HA 0.240 3.675 4.170 -1.224 0.000 0.290 48 I C -1.311 174.714 176.117 -0.154 0.000 1.088 48 I CA -0.889 60.344 61.300 -0.111 0.000 1.047 48 I CB 2.042 40.023 38.000 -0.033 0.000 1.237 48 I HN -0.048 nan 8.210 nan 0.000 0.421 49 Y N 2.560 122.745 120.300 -0.192 0.000 2.549 49 Y HA 0.685 4.500 4.550 -1.225 0.000 0.339 49 Y C 0.593 176.216 175.900 -0.462 0.000 1.053 49 Y CA -1.754 56.098 58.100 -0.413 0.000 1.105 49 Y CB 0.969 39.319 38.460 -0.183 0.000 1.258 49 Y HN 0.538 nan 8.280 nan 0.000 0.478 50 R N 3.103 123.223 120.500 -0.633 0.000 3.416 50 R HA -0.338 3.267 4.340 -1.224 0.000 0.263 50 R C 0.694 176.829 176.300 -0.275 0.000 1.053 50 R CA 0.955 56.808 56.100 -0.412 0.000 0.705 50 R CB -1.373 28.834 30.300 -0.154 0.000 1.124 50 R HN 1.170 nan 8.270 nan 0.000 0.444 51 M N -2.578 116.842 119.600 -0.300 0.000 2.790 51 M HA -0.365 3.381 4.480 -1.224 0.000 0.142 51 M C -0.157 176.113 176.300 -0.051 0.000 0.704 51 M CA 2.712 57.960 55.300 -0.087 0.000 0.542 51 M CB -1.059 31.566 32.600 0.042 0.000 2.003 51 M HN 0.246 nan 8.290 nan 0.000 0.256 52 S N 0.697 116.325 115.700 -0.121 0.000 2.651 52 S HA 0.352 4.087 4.470 -1.224 0.000 0.246 52 S C -0.679 173.784 174.600 -0.228 0.000 1.039 52 S CA -0.416 57.711 58.200 -0.121 0.000 1.013 52 S CB 0.036 63.197 63.200 -0.064 0.000 0.861 52 S HN 0.556 nan 8.310 nan 0.000 0.485 53 N N 1.575 120.015 118.700 -0.434 0.000 2.483 53 N HA 0.407 4.413 4.740 -1.224 0.000 0.267 53 N C -1.224 173.876 175.510 -0.684 0.000 0.998 53 N CA -0.519 52.124 53.050 -0.679 0.000 0.918 53 N CB 1.207 38.964 38.487 -1.217 0.000 1.215 53 N HN 0.101 nan 8.380 nan 0.000 0.500 54 L N 2.721 123.754 121.223 -0.317 0.000 2.530 54 L HA 0.352 3.958 4.340 -1.224 0.000 0.273 54 L C 0.651 177.492 176.870 -0.048 0.000 1.141 54 L CA 0.182 54.933 54.840 -0.148 0.000 0.905 54 L CB -0.431 41.597 42.059 -0.051 0.000 1.202 54 L HN 0.657 nan 8.230 nan 0.000 0.473 55 A N 3.735 126.580 122.820 0.042 0.000 2.407 55 A HA 0.266 3.851 4.320 -1.224 0.000 0.257 55 A C 0.589 178.247 177.584 0.124 0.000 1.131 55 A CA 0.189 52.370 52.037 0.241 0.000 0.803 55 A CB -0.005 19.110 19.000 0.192 0.000 1.083 55 A HN 0.718 nan 8.150 nan 0.000 0.512 56 S N -1.546 114.218 115.700 0.107 0.000 2.585 56 S HA 0.453 4.188 4.470 -1.224 0.000 0.273 56 S C 1.461 176.085 174.600 0.040 0.000 1.339 56 S CA 0.872 59.109 58.200 0.061 0.000 1.028 56 S CB 0.209 63.435 63.200 0.044 0.000 0.906 56 S HN 2.424 nan 8.310 nan 0.000 0.528 57 G N 2.185 111.005 108.800 0.033 0.000 2.328 57 G HA2 -0.259 2.966 3.960 -1.224 0.000 0.256 57 G HA3 -0.259 2.966 3.960 -1.224 0.000 0.256 57 G C 0.226 175.142 174.900 0.025 0.000 1.014 57 G CA 0.330 45.447 45.100 0.027 0.000 0.620 57 G HN 1.064 nan 8.290 nan 0.000 0.530 58 V N 3.400 123.322 119.914 0.013 0.000 2.521 58 V HA 0.344 3.729 4.120 -1.224 0.000 0.286 58 V C -0.932 175.209 176.094 0.080 0.000 1.034 58 V CA -0.812 61.483 62.300 -0.008 0.000 1.045 58 V CB 0.924 32.700 31.823 -0.080 0.000 0.974 58 V HN 0.215 nan 8.190 nan 0.000 0.480 59 P HA 0.007 nan 4.420 nan 0.000 0.269 59 P C 0.632 178.048 177.300 0.193 0.000 1.217 59 P CA -0.062 63.159 63.100 0.201 0.000 0.783 59 P CB 0.487 32.349 31.700 0.270 0.000 0.898 60 D N 0.955 121.413 120.400 0.097 0.000 2.309 60 D HA -0.152 3.753 4.640 -1.224 0.000 0.212 60 D C 1.592 177.905 176.300 0.023 0.000 0.968 60 D CA 1.010 55.041 54.000 0.051 0.000 0.882 60 D CB 0.050 40.862 40.800 0.021 0.000 0.918 60 D HN 0.335 nan 8.370 nan 0.000 0.503 61 R N -0.986 119.511 120.500 -0.006 0.000 2.200 61 R HA 0.031 3.637 4.340 -1.224 0.000 0.208 61 R C 0.312 176.474 176.300 -0.229 0.000 1.033 61 R CA 0.085 56.097 56.100 -0.147 0.000 1.000 61 R CB -0.508 29.644 30.300 -0.246 0.000 0.906 61 R HN 0.068 nan 8.270 nan 0.000 0.462 62 F N 2.285 122.199 119.950 -0.060 0.000 2.382 62 F HA 0.238 4.028 4.527 -1.228 0.000 0.331 62 F C 0.628 176.360 175.800 -0.113 0.000 1.121 62 F CA 0.027 57.971 58.000 -0.093 0.000 1.183 62 F CB 1.457 40.415 39.000 -0.070 0.000 1.207 62 F HN 0.063 nan 8.300 nan 0.000 0.555 63 S N 0.637 116.352 115.700 0.023 0.000 2.584 63 S HA 0.662 4.398 4.470 -1.224 0.000 0.280 63 S C -0.838 173.700 174.600 -0.102 0.000 1.162 63 S CA -0.905 57.267 58.200 -0.046 0.000 0.951 63 S CB 0.972 64.136 63.200 -0.059 0.000 1.108 63 S HN 0.992 nan 8.310 nan 0.000 0.464 64 G N 1.377 110.129 108.800 -0.080 0.000 2.356 64 G HA2 0.714 3.940 3.960 -1.224 0.000 0.322 64 G HA3 0.714 3.940 3.960 -1.224 0.000 0.322 64 G C -0.349 174.561 174.900 0.017 0.000 1.125 64 G CA -0.366 44.711 45.100 -0.038 0.000 0.885 64 G HN 1.658 nan 8.290 nan 0.000 0.467 65 S N 0.056 115.800 115.700 0.072 0.000 2.615 65 S HA 0.959 4.694 4.470 -1.224 0.000 0.269 65 S C -0.116 174.549 174.600 0.109 0.000 1.161 65 S CA -0.062 58.176 58.200 0.064 0.000 0.817 65 S CB 1.766 64.971 63.200 0.009 0.000 1.131 65 S HN 2.441 nan 8.310 nan 0.000 0.467 66 G N 0.019 108.844 108.800 0.043 0.000 2.346 66 G HA2 0.499 3.724 3.960 -1.224 0.000 0.294 66 G HA3 0.499 3.724 3.960 -1.224 0.000 0.294 66 G C -0.845 174.002 174.900 -0.088 0.000 1.294 66 G CA 0.131 45.202 45.100 -0.048 0.000 0.962 66 G HN 2.384 nan 8.290 nan 0.000 0.508 67 S N -1.596 113.952 115.700 -0.252 0.000 2.556 67 S HA 0.804 4.539 4.470 -1.224 0.000 0.280 67 S C 0.919 175.355 174.600 -0.275 0.000 1.141 67 S CA 0.765 58.861 58.200 -0.173 0.000 0.883 67 S CB 1.270 64.419 63.200 -0.084 0.000 1.103 67 S HN 3.049 nan 8.310 nan 0.000 0.453 68 G N 2.564 111.283 108.800 -0.135 0.000 3.274 68 G HA2 -0.371 2.855 3.960 -1.224 0.000 0.313 68 G HA3 -0.371 2.855 3.960 -1.224 0.000 0.313 68 G C 0.945 175.770 174.900 -0.125 0.000 1.295 68 G CA 1.491 46.539 45.100 -0.088 0.000 1.004 68 G HN 2.311 nan 8.290 nan 0.000 0.614 69 T N -1.703 112.685 114.554 -0.277 0.000 3.003 69 T HA 0.698 4.313 4.350 -1.224 0.000 0.261 69 T C 0.779 175.173 174.700 -0.511 0.000 1.003 69 T CA 1.335 63.319 62.100 -0.192 0.000 0.917 69 T CB 0.716 69.582 68.868 -0.002 0.000 1.084 69 T HN 1.916 nan 8.240 nan 0.000 0.522 70 A N 1.483 123.856 122.820 -0.746 0.000 2.253 70 A HA 0.714 4.299 4.320 -1.224 0.000 0.316 70 A C -0.974 176.162 177.584 -0.748 0.000 1.327 70 A CA -0.675 51.052 52.037 -0.517 0.000 0.917 70 A CB -0.101 18.748 19.000 -0.251 0.000 1.162 70 A HN 0.424 nan 8.150 nan 0.000 0.535 71 F N 0.810 120.824 119.950 0.108 0.000 2.532 71 F HA 0.672 4.463 4.527 -1.225 0.000 0.321 71 F C 0.433 176.391 175.800 0.264 0.000 1.089 71 F CA -0.425 57.687 58.000 0.185 0.000 0.926 71 F CB 2.824 41.943 39.000 0.198 0.000 1.168 71 F HN 0.352 nan 8.300 nan 0.000 0.459 72 T N 3.736 118.516 114.554 0.376 0.000 3.011 72 T HA 0.425 4.040 4.350 -1.224 0.000 0.303 72 T C -1.264 173.391 174.700 -0.075 0.000 0.997 72 T CA -0.450 61.743 62.100 0.156 0.000 1.007 72 T CB 1.456 70.349 68.868 0.042 0.000 1.017 72 T HN 0.431 nan 8.240 nan 0.000 0.443 73 L N 3.655 124.618 121.223 -0.433 0.000 2.334 73 L HA 0.713 4.319 4.340 -1.224 0.000 0.277 73 L C -0.350 176.276 176.870 -0.406 0.000 1.075 73 L CA -0.083 54.315 54.840 -0.737 0.000 0.804 73 L CB 0.515 41.703 42.059 -1.452 0.000 1.174 73 L HN 0.591 nan 8.230 nan 0.000 0.438 74 R N 3.866 124.187 120.500 -0.297 0.000 2.515 74 R HA 0.575 4.181 4.340 -1.224 0.000 0.291 74 R C -1.639 174.512 176.300 -0.249 0.000 1.046 74 R CA -0.809 55.151 56.100 -0.234 0.000 0.914 74 R CB 2.015 32.215 30.300 -0.166 0.000 1.191 74 R HN 0.447 nan 8.270 nan 0.000 0.435 75 V N 2.386 122.111 119.914 -0.315 0.000 2.370 75 V HA 0.148 3.533 4.120 -1.224 0.000 0.279 75 V C 0.921 176.825 176.094 -0.316 0.000 1.029 75 V CA -0.197 61.827 62.300 -0.460 0.000 0.870 75 V CB 1.620 33.148 31.823 -0.492 0.000 0.984 75 V HN 0.850 nan 8.190 nan 0.000 0.451 76 S N 3.268 118.788 115.700 -0.299 0.000 2.335 76 S HA -0.036 3.700 4.470 -1.224 0.000 0.216 76 S C 1.079 175.578 174.600 -0.168 0.000 1.032 76 S CA 1.068 59.152 58.200 -0.193 0.000 1.000 76 S CB -0.040 63.066 63.200 -0.158 0.000 0.928 76 S HN 0.729 nan 8.310 nan 0.000 0.434 77 R N 1.481 121.871 120.500 -0.183 0.000 2.337 77 R HA 0.410 4.015 4.340 -1.224 0.000 0.319 77 R C -1.613 174.597 176.300 -0.149 0.000 0.954 77 R CA -0.248 55.771 56.100 -0.135 0.000 0.840 77 R CB 0.959 31.199 30.300 -0.100 0.000 1.164 77 R HN 0.042 nan 8.270 nan 0.000 0.472 78 V N 4.987 124.829 119.914 -0.119 0.000 2.479 78 V HA 0.079 3.464 4.120 -1.224 0.000 0.281 78 V C 0.283 176.347 176.094 -0.051 0.000 1.031 78 V CA 0.438 62.683 62.300 -0.092 0.000 1.038 78 V CB 0.861 32.645 31.823 -0.064 0.000 0.981 78 V HN 0.806 nan 8.190 nan 0.000 0.478 79 E N 2.885 123.068 120.200 -0.028 0.000 2.249 79 E HA 0.608 4.224 4.350 -1.224 0.000 0.263 79 E C 1.033 177.646 176.600 0.022 0.000 0.950 79 E CA -0.356 56.041 56.400 -0.004 0.000 0.827 79 E CB 1.717 31.419 29.700 0.003 0.000 1.220 79 E HN 0.578 nan 8.360 nan 0.000 0.411 80 A N 1.289 124.118 122.820 0.015 0.000 1.948 80 A HA -0.261 3.325 4.320 -1.224 0.000 0.220 80 A C 1.708 179.315 177.584 0.038 0.000 1.177 80 A CA 1.791 53.839 52.037 0.017 0.000 0.636 80 A CB -0.554 18.447 19.000 0.002 0.000 0.815 80 A HN 0.703 nan 8.150 nan 0.000 0.449 81 E N 0.019 120.249 120.200 0.050 0.000 2.110 81 E HA -0.186 3.430 4.350 -1.224 0.000 0.193 81 E C 1.096 177.756 176.600 0.100 0.000 0.988 81 E CA 1.044 57.483 56.400 0.065 0.000 0.804 81 E CB -0.328 29.416 29.700 0.072 0.000 0.745 81 E HN 0.573 nan 8.360 nan 0.000 0.458 82 D N 0.849 121.341 120.400 0.153 0.000 2.354 82 D HA -0.081 3.824 4.640 -1.224 0.000 0.216 82 D C 0.454 176.892 176.300 0.231 0.000 0.970 82 D CA 0.426 54.583 54.000 0.261 0.000 0.905 82 D CB -0.245 40.726 40.800 0.285 0.000 0.903 82 D HN -0.018 nan 8.370 nan 0.000 0.508 83 V N 0.361 120.356 119.914 0.135 0.000 2.599 83 V HA 0.438 3.823 4.120 -1.224 0.000 0.300 83 V C 1.149 177.278 176.094 0.058 0.000 1.034 83 V CA 0.912 63.282 62.300 0.117 0.000 1.115 83 V CB 0.677 32.541 31.823 0.068 0.000 0.934 83 V HN 0.420 nan 8.190 nan 0.000 0.485 84 G N 3.365 112.207 108.800 0.070 0.000 2.359 84 G HA2 0.270 3.496 3.960 -1.224 0.000 0.293 84 G HA3 0.270 3.496 3.960 -1.224 0.000 0.293 84 G C -1.419 173.460 174.900 -0.034 0.000 1.300 84 G CA -0.552 44.529 45.100 -0.032 0.000 0.888 84 G HN 0.613 nan 8.290 nan 0.000 0.541 85 V N 0.598 120.443 119.914 -0.116 0.000 2.432 85 V HA 0.514 3.900 4.120 -1.224 0.000 0.275 85 V C -0.703 175.189 176.094 -0.337 0.000 1.043 85 V CA -0.406 61.785 62.300 -0.182 0.000 0.925 85 V CB 0.752 32.400 31.823 -0.293 0.000 0.985 85 V HN 0.531 nan 8.190 nan 0.000 0.466 86 Y N 4.031 124.218 120.300 -0.189 0.000 2.328 86 Y HA 0.577 4.389 4.550 -1.230 0.000 0.337 86 Y C -0.361 175.536 175.900 -0.004 0.000 1.008 86 Y CA -0.500 57.610 58.100 0.017 0.000 1.129 86 Y CB 1.211 39.759 38.460 0.147 0.000 1.185 86 Y HN 0.526 nan 8.280 nan 0.000 0.476 87 Y N 2.059 122.684 120.300 0.543 0.000 2.352 87 Y HA 0.485 4.301 4.550 -1.222 0.000 0.339 87 Y C -0.069 176.027 175.900 0.326 0.000 0.992 87 Y CA -1.602 56.768 58.100 0.450 0.000 1.100 87 Y CB 1.309 40.046 38.460 0.461 0.000 1.192 87 Y HN 0.688 nan 8.280 nan 0.000 0.458 88 c N 5.016 123.668 118.600 0.087 0.000 2.298 88 c HA 0.867 4.702 4.570 -1.224 0.000 0.323 88 c C -0.381 173.522 174.090 -0.311 0.000 1.284 88 c CA -0.975 54.979 56.329 -0.624 0.000 1.577 88 c CB 0.233 41.956 42.510 -1.311 0.000 2.249 88 c HN 0.907 nan 8.230 nan 0.000 0.497 89 M N 4.734 124.126 119.600 -0.346 0.000 2.457 89 M HA 0.451 4.196 4.480 -1.224 0.000 0.300 89 M C -1.193 174.899 176.300 -0.347 0.000 1.141 89 M CA -0.028 54.984 55.300 -0.478 0.000 0.901 89 M CB 2.196 34.153 32.600 -1.072 0.000 1.687 89 M HN 1.017 nan 8.290 nan 0.000 0.449 90 Q N 3.740 123.333 119.800 -0.345 0.000 2.230 90 Q HA 0.213 3.818 4.340 -1.224 0.000 0.248 90 Q C -1.540 174.276 176.000 -0.307 0.000 0.915 90 Q CA 0.086 55.760 55.803 -0.215 0.000 0.900 90 Q CB 0.805 29.438 28.738 -0.175 0.000 1.229 90 Q HN 0.962 nan 8.270 nan 0.000 0.439 91 H N 4.680 123.568 119.070 -0.304 0.000 2.624 91 H HA 0.220 4.041 4.556 -1.225 0.000 0.233 91 H C -0.501 174.725 175.328 -0.171 0.000 1.376 91 H CA -0.071 55.510 56.048 -0.779 0.000 1.137 91 H CB 0.376 29.696 29.762 -0.737 0.000 1.867 91 H HN 0.645 nan 8.280 nan 0.000 0.547 92 L N -0.178 121.050 121.223 0.010 0.000 2.670 92 L HA 0.397 4.003 4.340 -1.224 0.000 0.177 92 L C 0.528 177.450 176.870 0.088 0.000 1.181 92 L CA 0.712 55.596 54.840 0.072 0.000 0.856 92 L CB 0.272 42.324 42.059 -0.013 0.000 1.205 92 L HN 0.141 nan 8.230 nan 0.000 0.506 93 E N -1.508 118.740 120.200 0.080 0.000 2.267 93 E HA 0.268 3.883 4.350 -1.224 0.000 0.258 93 E C -1.569 175.078 176.600 0.079 0.000 1.074 93 E CA -0.761 55.713 56.400 0.122 0.000 0.915 93 E CB 1.094 30.851 29.700 0.096 0.000 1.186 93 E HN 0.085 nan 8.360 nan 0.000 0.439 94 Y N 1.001 121.339 120.300 0.063 0.000 2.360 94 Y HA 0.285 4.101 4.550 -1.224 0.000 0.337 94 Y C -1.650 174.226 175.900 -0.039 0.000 1.039 94 Y CA -1.688 56.374 58.100 -0.064 0.000 1.109 94 Y CB 0.995 39.368 38.460 -0.144 0.000 1.201 94 Y HN 0.388 nan 8.280 nan 0.000 0.458 95 P HA 0.270 nan 4.420 nan 0.000 0.279 95 P C -1.147 176.137 177.300 -0.028 0.000 1.276 95 P CA -0.431 62.641 63.100 -0.046 0.000 0.801 95 P CB 0.907 32.599 31.700 -0.013 0.000 1.127 96 F N 0.364 120.198 119.950 -0.192 0.000 2.456 96 F HA 0.228 4.020 4.527 -1.225 0.000 0.358 96 F C 1.383 177.129 175.800 -0.091 0.000 1.095 96 F CA -0.383 57.477 58.000 -0.234 0.000 1.216 96 F CB -0.273 38.534 39.000 -0.322 0.000 1.125 96 F HN 0.170 nan 8.300 nan 0.000 0.549 97 T N 0.576 115.168 114.554 0.064 0.000 2.895 97 T HA 0.722 4.337 4.350 -1.224 0.000 0.283 97 T C -0.814 173.842 174.700 -0.074 0.000 1.014 97 T CA -0.684 61.456 62.100 0.067 0.000 1.037 97 T CB 1.284 70.180 68.868 0.048 0.000 1.006 97 T HN 0.148 nan 8.240 nan 0.000 0.468 98 F N 0.755 120.701 119.950 -0.007 0.000 2.469 98 F HA 0.632 4.424 4.527 -1.225 0.000 0.332 98 F C 1.170 176.995 175.800 0.042 0.000 1.103 98 F CA -0.571 57.425 58.000 -0.006 0.000 0.979 98 F CB 1.682 40.631 39.000 -0.085 0.000 1.137 98 F HN 0.988 nan 8.300 nan 0.000 0.463 99 G N 0.931 109.864 108.800 0.221 0.000 2.636 99 G HA2 0.369 3.595 3.960 -1.224 0.000 0.246 99 G HA3 0.369 3.595 3.960 -1.224 0.000 0.246 99 G C 0.823 175.906 174.900 0.305 0.000 1.216 99 G CA -0.022 45.199 45.100 0.201 0.000 0.854 99 G HN 0.936 nan 8.290 nan 0.000 0.572 100 A N 0.314 123.270 122.820 0.227 0.000 1.869 100 A HA 0.389 3.975 4.320 -1.224 0.000 0.218 100 A C 1.620 179.387 177.584 0.306 0.000 1.203 100 A CA 2.212 54.384 52.037 0.225 0.000 0.638 100 A CB -0.895 18.194 19.000 0.149 0.000 0.831 100 A HN 2.612 nan 8.150 nan 0.000 0.450 101 G N -2.820 106.111 108.800 0.219 0.000 3.162 101 G HA2 0.308 3.534 3.960 -1.224 0.000 0.599 101 G HA3 0.308 3.534 3.960 -1.224 0.000 0.599 101 G C -0.590 174.328 174.900 0.031 0.000 1.335 101 G CA -0.252 44.867 45.100 0.032 0.000 1.091 101 G HN 0.604 nan 8.290 nan 0.000 0.570 102 T N 2.828 117.420 114.554 0.062 0.000 2.756 102 T HA 0.499 4.114 4.350 -1.224 0.000 0.290 102 T C 0.456 175.232 174.700 0.127 0.000 0.985 102 T CA -0.349 61.811 62.100 0.101 0.000 0.955 102 T CB 1.529 70.475 68.868 0.131 0.000 0.930 102 T HN 0.635 nan 8.240 nan 0.000 0.451 103 K N 3.184 123.643 120.400 0.099 0.000 2.174 103 K HA 0.509 4.094 4.320 -1.224 0.000 0.275 103 K C -0.649 176.043 176.600 0.153 0.000 1.015 103 K CA -0.745 55.618 56.287 0.128 0.000 0.933 103 K CB 0.766 33.317 32.500 0.085 0.000 1.025 103 K HN 0.496 nan 8.250 nan 0.000 0.463 104 L N 3.826 125.175 121.223 0.211 0.000 2.280 104 L HA 0.303 3.908 4.340 -1.224 0.000 0.287 104 L C -0.400 176.561 176.870 0.151 0.000 1.023 104 L CA -0.109 54.837 54.840 0.175 0.000 0.819 104 L CB 0.851 43.059 42.059 0.249 0.000 1.212 104 L HN 0.808 nan 8.230 nan 0.000 0.420 105 E N 4.223 124.506 120.200 0.138 0.000 3.078 105 E HA 0.554 4.170 4.350 -1.224 0.000 0.233 105 E C -0.870 175.814 176.600 0.140 0.000 0.746 105 E CA -0.991 55.511 56.400 0.169 0.000 1.490 105 E CB 1.075 30.916 29.700 0.235 0.000 1.807 105 E HN 0.453 nan 8.360 nan 0.000 0.463 106 K N -0.046 120.335 120.400 -0.033 0.000 2.533 106 K HA 0.493 4.079 4.320 -1.224 0.000 0.272 106 K C -0.925 175.508 176.600 -0.278 0.000 0.985 106 K CA -0.580 55.645 56.287 -0.103 0.000 0.876 106 K CB 3.024 35.540 32.500 0.027 0.000 1.452 106 K HN 0.622 nan 8.250 nan 0.000 0.439 107 R N -1.229 119.049 120.500 -0.370 0.000 3.000 107 R HA 0.505 4.110 4.340 -1.224 0.000 0.280 107 R C -1.510 174.699 176.300 -0.151 0.000 0.950 107 R CA -0.941 54.998 56.100 -0.268 0.000 0.822 107 R CB 0.164 30.266 30.300 -0.330 0.000 1.445 107 R HN 0.545 nan 8.270 nan 0.000 0.492 108 A N 0.995 123.778 122.820 -0.062 0.000 2.445 108 A HA 0.303 3.889 4.320 -1.224 0.000 0.242 108 A C -0.633 177.026 177.584 0.124 0.000 1.075 108 A CA -0.130 51.931 52.037 0.039 0.000 0.777 108 A CB -0.077 18.941 19.000 0.030 0.000 1.013 108 A HN 0.558 nan 8.150 nan 0.000 0.493 109 D N 0.605 121.129 120.400 0.206 0.000 2.414 109 D HA 0.461 4.367 4.640 -1.224 0.000 0.242 109 D C 0.178 176.614 176.300 0.227 0.000 1.129 109 D CA 1.106 55.286 54.000 0.301 0.000 0.885 109 D CB 1.074 42.022 40.800 0.246 0.000 1.198 109 D HN 0.724 nan 8.370 nan 0.000 0.437 110 A N 0.833 123.815 122.820 0.271 0.000 2.435 110 A HA 0.748 4.334 4.320 -1.224 0.000 0.304 110 A C -0.705 176.966 177.584 0.145 0.000 1.064 110 A CA -0.757 51.388 52.037 0.180 0.000 0.727 110 A CB 1.639 20.736 19.000 0.163 0.000 1.284 110 A HN 0.547 nan 8.150 nan 0.000 0.415 111 A N 2.536 125.403 122.820 0.077 0.000 2.310 111 A HA 0.765 4.350 4.320 -1.224 0.000 0.299 111 A C -2.483 175.107 177.584 0.009 0.000 1.147 111 A CA -1.703 50.331 52.037 -0.005 0.000 0.818 111 A CB -0.022 18.989 19.000 0.017 0.000 1.096 111 A HN 0.584 nan 8.150 nan 0.000 0.495 112 P HA 0.107 nan 4.420 nan 0.000 0.271 112 P C -0.331 177.005 177.300 0.061 0.000 1.233 112 P CA 0.249 63.390 63.100 0.070 0.000 0.764 112 P CB 0.456 32.069 31.700 -0.146 0.000 0.825 113 T N 3.296 117.915 114.554 0.110 0.000 3.945 113 T HA 0.160 3.775 4.350 -1.224 0.000 0.306 113 T C 0.774 175.530 174.700 0.093 0.000 1.475 113 T CA -0.287 61.860 62.100 0.078 0.000 1.177 113 T CB -0.737 68.175 68.868 0.075 0.000 1.272 113 T HN 0.140 nan 8.240 nan 0.000 0.930 114 V N 2.467 122.416 119.914 0.059 0.000 2.901 114 V HA 0.215 3.600 4.120 -1.224 0.000 0.307 114 V C 0.642 176.755 176.094 0.033 0.000 1.084 114 V CA 0.145 62.474 62.300 0.048 0.000 1.184 114 V CB 0.794 32.604 31.823 -0.021 0.000 0.941 114 V HN 0.750 nan 8.190 nan 0.000 0.493 115 S N 3.563 119.289 115.700 0.043 0.000 2.533 115 S HA 0.638 4.373 4.470 -1.224 0.000 0.271 115 S C -0.791 173.709 174.600 -0.167 0.000 1.143 115 S CA -0.467 57.688 58.200 -0.075 0.000 0.891 115 S CB 1.875 65.104 63.200 0.049 0.000 1.105 115 S HN 0.717 nan 8.310 nan 0.000 0.468 116 I N 2.491 122.830 120.570 -0.385 0.000 2.498 116 I HA 0.694 4.130 4.170 -1.224 0.000 0.290 116 I C -2.027 173.779 176.117 -0.518 0.000 1.032 116 I CA -0.993 60.148 61.300 -0.265 0.000 1.073 116 I CB 0.891 38.844 38.000 -0.078 0.000 1.251 116 I HN 0.586 nan 8.210 nan 0.000 0.426 117 F N 7.083 126.969 119.950 -0.108 0.000 2.529 117 F HA 0.607 4.396 4.527 -1.230 0.000 0.320 117 F C -2.362 173.246 175.800 -0.320 0.000 1.118 117 F CA -2.355 55.532 58.000 -0.187 0.000 0.915 117 F CB 1.399 40.324 39.000 -0.126 0.000 1.161 117 F HN 0.259 nan 8.300 nan 0.000 0.445 118 P HA 0.258 nan 4.420 nan 0.000 0.274 118 P C -2.582 174.584 177.300 -0.224 0.000 1.237 118 P CA -1.282 61.484 63.100 -0.556 0.000 0.793 118 P CB 0.188 31.476 31.700 -0.687 0.000 0.977 119 P HA 0.046 nan 4.420 nan 0.000 0.266 119 P C -0.391 176.818 177.300 -0.151 0.000 1.195 119 P CA 0.506 63.458 63.100 -0.246 0.000 0.768 119 P CB 0.193 31.615 31.700 -0.464 0.000 0.838 120 S N 1.384 117.010 115.700 -0.122 0.000 2.576 120 S HA 0.033 3.768 4.470 -1.224 0.000 0.276 120 S C 1.422 175.983 174.600 -0.064 0.000 1.339 120 S CA -0.329 57.826 58.200 -0.075 0.000 1.039 120 S CB 0.374 63.533 63.200 -0.068 0.000 0.902 120 S HN 0.413 nan 8.310 nan 0.000 0.516 121 S N 2.229 117.910 115.700 -0.031 0.000 2.387 121 S HA -0.191 3.545 4.470 -1.224 0.000 0.230 121 S C 1.598 176.184 174.600 -0.023 0.000 1.035 121 S CA 1.339 59.531 58.200 -0.014 0.000 1.014 121 S CB -0.322 62.879 63.200 0.002 0.000 0.836 121 S HN 0.769 nan 8.310 nan 0.000 0.466 122 E N 1.081 121.264 120.200 -0.030 0.000 2.107 122 E HA -0.176 3.439 4.350 -1.224 0.000 0.191 122 E C 2.285 178.859 176.600 -0.043 0.000 0.982 122 E CA 0.844 57.226 56.400 -0.030 0.000 0.809 122 E CB -0.173 29.509 29.700 -0.029 0.000 0.756 122 E HN 0.596 nan 8.360 nan 0.000 0.459 123 Q N 0.996 120.758 119.800 -0.062 0.000 2.123 123 Q HA -0.131 3.475 4.340 -1.224 0.000 0.199 123 Q C 2.245 178.195 176.000 -0.084 0.000 0.966 123 Q CA 0.758 56.513 55.803 -0.080 0.000 0.845 123 Q CB 0.062 28.735 28.738 -0.109 0.000 0.907 123 Q HN 0.278 nan 8.270 nan 0.000 0.439 124 L N 0.559 121.730 121.223 -0.087 0.000 2.046 124 L HA -0.176 3.429 4.340 -1.224 0.000 0.208 124 L C 2.691 179.542 176.870 -0.033 0.000 1.077 124 L CA 1.774 56.569 54.840 -0.074 0.000 0.747 124 L CB -0.839 41.189 42.059 -0.052 0.000 0.896 124 L HN 0.431 nan 8.230 nan 0.000 0.432 125 T N -4.829 109.712 114.554 -0.023 0.000 3.025 125 T HA -0.162 3.454 4.350 -1.224 0.000 0.270 125 T C 1.778 176.470 174.700 -0.015 0.000 1.126 125 T CA 1.261 63.355 62.100 -0.011 0.000 1.105 125 T CB -0.201 68.662 68.868 -0.008 0.000 0.884 125 T HN 0.185 nan 8.240 nan 0.000 0.522 126 S N -0.229 115.455 115.700 -0.026 0.000 2.575 126 S HA 0.428 4.163 4.470 -1.224 0.000 0.215 126 S C 1.711 176.295 174.600 -0.026 0.000 0.966 126 S CA 0.524 58.708 58.200 -0.026 0.000 0.911 126 S CB -0.834 62.346 63.200 -0.034 0.000 0.780 126 S HN 1.055 nan 8.310 nan 0.000 0.514 127 G N -0.188 108.597 108.800 -0.024 0.000 2.175 127 G HA2 -0.131 3.095 3.960 -1.224 0.000 0.244 127 G HA3 -0.131 3.095 3.960 -1.224 0.000 0.244 127 G C 0.287 175.168 174.900 -0.031 0.000 0.982 127 G CA -0.095 44.994 45.100 -0.018 0.000 0.641 127 G HN 0.961 nan 8.290 nan 0.000 0.527 128 G N -0.929 107.836 108.800 -0.058 0.000 2.537 128 G HA2 0.914 4.139 3.960 -1.224 0.000 0.308 128 G HA3 0.914 4.139 3.960 -1.224 0.000 0.308 128 G C -0.550 174.262 174.900 -0.148 0.000 1.237 128 G CA -0.048 45.001 45.100 -0.085 0.000 0.968 128 G HN 1.650 nan 8.290 nan 0.000 0.481 129 A N 0.281 122.983 122.820 -0.197 0.000 2.414 129 A HA 0.751 4.336 4.320 -1.224 0.000 0.286 129 A C -0.488 176.900 177.584 -0.326 0.000 1.073 129 A CA -0.474 51.348 52.037 -0.358 0.000 0.727 129 A CB 1.485 20.142 19.000 -0.571 0.000 1.215 129 A HN 0.804 nan 8.150 nan 0.000 0.430 130 S N 0.955 116.467 115.700 -0.314 0.000 2.519 130 S HA 0.580 4.316 4.470 -1.224 0.000 0.309 130 S C -0.474 173.975 174.600 -0.252 0.000 1.100 130 S CA -0.506 57.533 58.200 -0.267 0.000 1.059 130 S CB 1.595 64.672 63.200 -0.204 0.000 1.008 130 S HN 0.702 nan 8.310 nan 0.000 0.478 131 V N 3.793 123.560 119.914 -0.246 0.000 2.347 131 V HA 0.405 3.791 4.120 -1.224 0.000 0.280 131 V C -0.153 175.954 176.094 0.021 0.000 1.021 131 V CA -0.680 61.571 62.300 -0.082 0.000 0.847 131 V CB 1.184 33.031 31.823 0.041 0.000 0.990 131 V HN 0.661 nan 8.190 nan 0.000 0.444 132 V N 4.206 124.153 119.914 0.056 0.000 2.439 132 V HA 0.368 3.754 4.120 -1.224 0.000 0.282 132 V C 0.022 176.172 176.094 0.093 0.000 1.039 132 V CA -0.362 61.925 62.300 -0.022 0.000 0.913 132 V CB 1.608 33.237 31.823 -0.324 0.000 0.983 132 V HN 1.009 nan 8.190 nan 0.000 0.460 133 c N 7.001 125.626 118.600 0.041 0.000 2.344 133 c HA 0.673 4.508 4.570 -1.224 0.000 0.326 133 c C -0.740 173.324 174.090 -0.043 0.000 1.201 133 c CA -0.735 55.590 56.329 -0.007 0.000 1.410 133 c CB -0.591 41.844 42.510 -0.125 0.000 2.070 133 c HN 0.665 nan 8.230 nan 0.000 0.445 134 F N 6.127 126.209 119.950 0.220 0.000 2.410 134 F HA 0.572 4.364 4.527 -1.225 0.000 0.349 134 F C 0.339 176.217 175.800 0.129 0.000 1.117 134 F CA -0.932 57.176 58.000 0.181 0.000 1.104 134 F CB 1.210 40.358 39.000 0.246 0.000 1.122 134 F HN 0.375 nan 8.300 nan 0.000 0.483 135 L N 4.409 125.846 121.223 0.357 0.000 2.387 135 L HA 0.369 3.974 4.340 -1.224 0.000 0.259 135 L C 0.600 177.706 176.870 0.394 0.000 1.050 135 L CA -0.690 54.331 54.840 0.302 0.000 0.922 135 L CB 0.145 42.350 42.059 0.243 0.000 1.280 135 L HN 0.522 nan 8.230 nan 0.000 0.449 136 N N 1.649 120.506 118.700 0.261 0.000 1.992 136 N HA -0.100 3.905 4.740 -1.224 0.000 0.177 136 N C 0.381 175.941 175.510 0.083 0.000 1.128 136 N CA 0.979 54.115 53.050 0.144 0.000 0.961 136 N CB -0.005 38.532 38.487 0.083 0.000 0.990 136 N HN 0.503 nan 8.380 nan 0.000 0.458 137 N N 1.014 119.745 118.700 0.053 0.000 2.422 137 N HA 0.258 4.263 4.740 -1.224 0.000 0.264 137 N C -0.778 174.796 175.510 0.105 0.000 1.063 137 N CA 0.058 53.098 53.050 -0.018 0.000 0.959 137 N CB 0.400 38.883 38.487 -0.006 0.000 1.087 137 N HN 0.312 nan 8.380 nan 0.000 0.483 138 F N 0.239 120.262 119.950 0.123 0.000 2.693 138 F HA 0.621 4.558 4.527 -0.984 0.000 0.309 138 F C -1.786 174.206 175.800 0.321 0.000 1.129 138 F CA -1.367 56.695 58.000 0.104 0.000 0.948 138 F CB 1.218 40.151 39.000 -0.111 0.000 1.315 138 F HN 0.326 nan 8.300 nan 0.000 0.447 139 Y N 2.756 123.364 120.300 0.514 0.000 2.480 139 Y HA 0.622 4.384 4.550 -1.313 0.000 0.329 139 Y C -2.927 173.268 175.900 0.491 0.000 1.127 139 Y CA -1.996 56.400 58.100 0.494 0.000 1.037 139 Y CB 2.616 41.252 38.460 0.293 0.000 1.320 139 Y HN 0.592 nan 8.280 nan 0.000 0.446 140 P HA 0.049 nan 4.420 nan 0.000 0.282 140 P C -0.090 177.186 177.300 -0.041 0.000 1.286 140 P CA 0.024 62.621 63.100 -0.837 0.000 0.777 140 P CB 1.133 32.449 31.700 -0.640 0.000 1.184 141 K N -0.499 119.769 120.400 -0.220 0.000 2.148 141 K HA -0.100 3.485 4.320 -1.224 0.000 0.204 141 K C -0.162 176.475 176.600 0.061 0.000 1.050 141 K CA 0.966 57.125 56.287 -0.213 0.000 0.942 141 K CB -0.533 31.516 32.500 -0.752 0.000 0.724 141 K HN 0.414 nan 8.250 nan 0.000 0.446 142 D N 0.726 121.085 120.400 -0.069 0.000 2.458 142 D HA 0.192 4.098 4.640 -1.224 0.000 0.243 142 D C -0.266 176.013 176.300 -0.035 0.000 1.146 142 D CA 0.672 54.633 54.000 -0.066 0.000 0.877 142 D CB 0.950 41.662 40.800 -0.148 0.000 1.176 142 D HN 0.197 nan 8.370 nan 0.000 0.461 143 I N 1.149 121.747 120.570 0.047 0.000 2.897 143 I HA 0.251 3.687 4.170 -1.224 0.000 0.299 143 I C -1.969 174.194 176.117 0.076 0.000 1.527 143 I CA -0.681 60.625 61.300 0.011 0.000 0.979 143 I CB 1.849 39.757 38.000 -0.155 0.000 1.360 143 I HN 0.351 nan 8.210 nan 0.000 0.495 144 N N 4.701 123.409 118.700 0.015 0.000 2.430 144 N HA 0.563 4.569 4.740 -1.224 0.000 0.290 144 N C -1.978 173.520 175.510 -0.020 0.000 1.063 144 N CA -0.468 52.602 53.050 0.032 0.000 0.883 144 N CB 2.235 40.736 38.487 0.024 0.000 1.465 144 N HN 0.282 nan 8.380 nan 0.000 0.493 145 V N 3.764 123.667 119.914 -0.019 0.000 2.347 145 V HA 0.337 3.722 4.120 -1.224 0.000 0.280 145 V C -0.134 175.936 176.094 -0.039 0.000 1.021 145 V CA -0.444 61.804 62.300 -0.087 0.000 0.847 145 V CB 1.053 32.809 31.823 -0.112 0.000 0.990 145 V HN 0.539 nan 8.190 nan 0.000 0.444 146 K N 4.598 124.947 120.400 -0.086 0.000 2.389 146 K HA 0.321 3.907 4.320 -1.224 0.000 0.261 146 K C -1.122 175.458 176.600 -0.033 0.000 1.014 146 K CA -0.437 55.848 56.287 -0.004 0.000 0.920 146 K CB 1.376 33.875 32.500 -0.001 0.000 1.149 146 K HN 0.577 nan 8.250 nan 0.000 0.444 147 W N 3.086 124.392 121.300 0.011 0.000 2.266 147 W HA 0.150 4.074 4.660 -1.227 0.000 0.317 147 W C 0.380 176.911 176.519 0.021 0.000 1.310 147 W CA -0.076 57.283 57.345 0.023 0.000 1.207 147 W CB 0.670 30.146 29.460 0.026 0.000 1.199 147 W HN 0.187 nan 8.180 nan 0.000 0.544 148 K N 4.297 124.845 120.400 0.246 0.000 2.324 148 K HA 0.578 4.163 4.320 -1.224 0.000 0.253 148 K C -0.851 175.831 176.600 0.138 0.000 0.932 148 K CA -0.813 55.555 56.287 0.135 0.000 0.799 148 K CB 1.864 34.389 32.500 0.043 0.000 1.154 148 K HN 0.320 nan 8.250 nan 0.000 0.425 149 I N 3.062 123.654 120.570 0.036 0.000 2.495 149 I HA 0.110 3.545 4.170 -1.224 0.000 0.277 149 I C -0.902 175.132 176.117 -0.137 0.000 1.045 149 I CA -0.407 60.822 61.300 -0.119 0.000 1.135 149 I CB 1.376 39.261 38.000 -0.192 0.000 1.241 149 I HN 0.691 nan 8.210 nan 0.000 0.469 150 D N 4.955 125.270 120.400 -0.141 0.000 2.746 150 D HA -0.167 3.738 4.640 -1.224 0.000 0.236 150 D C 1.135 177.420 176.300 -0.025 0.000 1.129 150 D CA 1.803 55.770 54.000 -0.054 0.000 0.691 150 D CB -0.917 39.947 40.800 0.107 0.000 1.077 150 D HN 1.075 nan 8.370 nan 0.000 0.432 151 G N -1.271 107.509 108.800 -0.034 0.000 2.205 151 G HA2 -0.278 2.947 3.960 -1.224 0.000 0.261 151 G HA3 -0.278 2.947 3.960 -1.224 0.000 0.261 151 G C 0.311 175.212 174.900 0.002 0.000 0.980 151 G CA 0.712 45.803 45.100 -0.016 0.000 0.632 151 G HN 1.320 nan 8.290 nan 0.000 0.533 152 S N -0.092 115.613 115.700 0.009 0.000 2.442 152 S HA 0.626 4.362 4.470 -1.224 0.000 0.297 152 S C -0.146 174.473 174.600 0.032 0.000 1.131 152 S CA -0.209 58.003 58.200 0.020 0.000 1.092 152 S CB 2.418 65.634 63.200 0.028 0.000 0.998 152 S HN 0.517 nan 8.310 nan 0.000 0.478 153 E N 1.579 121.803 120.200 0.041 0.000 2.366 153 E HA 0.082 3.698 4.350 -1.224 0.000 0.266 153 E C -0.272 176.371 176.600 0.072 0.000 1.015 153 E CA -0.425 56.014 56.400 0.067 0.000 0.906 153 E CB 0.458 30.191 29.700 0.056 0.000 0.979 153 E HN 0.499 nan 8.360 nan 0.000 0.443 154 R N 3.592 124.159 120.500 0.112 0.000 2.207 154 R HA 0.084 3.689 4.340 -1.224 0.000 0.334 154 R C 0.219 176.570 176.300 0.085 0.000 1.013 154 R CA 0.161 56.309 56.100 0.080 0.000 0.858 154 R CB 0.796 31.138 30.300 0.071 0.000 1.094 154 R HN 0.684 nan 8.270 nan 0.000 0.457 155 Q N 2.335 122.165 119.800 0.049 0.000 2.280 155 Q HA 0.274 3.880 4.340 -1.224 0.000 0.228 155 Q C -0.595 175.417 176.000 0.020 0.000 0.857 155 Q CA 0.102 55.934 55.803 0.048 0.000 0.939 155 Q CB 0.681 29.447 28.738 0.046 0.000 1.114 155 Q HN 0.471 nan 8.270 nan 0.000 0.514 156 N N -0.309 118.390 118.700 -0.002 0.000 2.479 156 N HA 0.377 4.382 4.740 -1.224 0.000 0.261 156 N C -0.380 175.099 175.510 -0.052 0.000 0.979 156 N CA 0.496 53.535 53.050 -0.017 0.000 0.930 156 N CB 1.627 40.109 38.487 -0.007 0.000 1.172 156 N HN 0.270 nan 8.380 nan 0.000 0.499 157 G N 0.254 109.011 108.800 -0.071 0.000 2.234 157 G HA2 -0.176 3.049 3.960 -1.224 0.000 0.153 157 G HA3 -0.176 3.049 3.960 -1.224 0.000 0.153 157 G C -0.528 174.263 174.900 -0.181 0.000 1.013 157 G CA -0.422 44.610 45.100 -0.114 0.000 0.712 157 G HN 0.390 nan 8.290 nan 0.000 0.491 158 V N 1.945 121.762 119.914 -0.161 0.000 2.472 158 V HA 0.754 4.140 4.120 -1.224 0.000 0.290 158 V C 0.442 176.483 176.094 -0.089 0.000 1.037 158 V CA -0.560 61.620 62.300 -0.199 0.000 0.908 158 V CB 1.457 33.194 31.823 -0.143 0.000 0.985 158 V HN 0.750 nan 8.190 nan 0.000 0.454 159 L N 2.487 123.656 121.223 -0.090 0.000 2.372 159 L HA 0.659 4.264 4.340 -1.224 0.000 0.273 159 L C -0.291 176.561 176.870 -0.031 0.000 0.989 159 L CA -0.504 54.314 54.840 -0.037 0.000 0.841 159 L CB 1.001 43.037 42.059 -0.038 0.000 1.225 159 L HN 0.479 nan 8.230 nan 0.000 0.414 160 N N 1.900 120.580 118.700 -0.033 0.000 2.483 160 N HA 0.441 4.446 4.740 -1.224 0.000 0.269 160 N C -0.512 174.914 175.510 -0.139 0.000 1.209 160 N CA -0.540 52.413 53.050 -0.161 0.000 0.969 160 N CB 1.593 39.901 38.487 -0.299 0.000 1.173 160 N HN 0.657 nan 8.380 nan 0.000 0.475 161 S N 1.197 116.731 115.700 -0.277 0.000 2.382 161 S HA 0.253 3.989 4.470 -1.224 0.000 0.228 161 S C -1.984 172.604 174.600 -0.021 0.000 0.996 161 S CA -0.830 57.341 58.200 -0.049 0.000 1.094 161 S CB -0.180 63.051 63.200 0.052 0.000 1.209 161 S HN 0.505 nan 8.310 nan 0.000 0.420 162 W N 3.563 124.951 121.300 0.147 0.000 2.338 162 W HA 0.544 4.441 4.660 -1.272 0.000 0.307 162 W C 0.949 177.555 176.519 0.144 0.000 1.167 162 W CA -0.990 56.455 57.345 0.166 0.000 1.208 162 W CB -0.352 29.207 29.460 0.165 0.000 1.228 162 W HN 0.563 nan 8.180 nan 0.000 0.499 163 T N -1.008 113.745 114.554 0.331 0.000 2.788 163 T HA 0.146 3.762 4.350 -1.224 0.000 0.287 163 T C 0.107 174.957 174.700 0.250 0.000 1.007 163 T CA -0.622 61.606 62.100 0.213 0.000 1.005 163 T CB 1.362 70.290 68.868 0.100 0.000 1.012 163 T HN 0.405 nan 8.240 nan 0.000 0.530 164 D N -0.094 120.396 120.400 0.150 0.000 2.377 164 D HA 0.078 3.984 4.640 -1.224 0.000 0.245 164 D C 0.169 176.443 176.300 -0.042 0.000 1.196 164 D CA -0.268 53.813 54.000 0.135 0.000 0.962 164 D CB 0.790 41.636 40.800 0.078 0.000 1.127 164 D HN 0.688 nan 8.370 nan 0.000 0.471 165 Q N 1.324 121.013 119.800 -0.186 0.000 2.255 165 Q HA -0.029 3.577 4.340 -1.224 0.000 0.280 165 Q C -0.570 175.250 176.000 -0.300 0.000 1.068 165 Q CA -0.319 55.126 55.803 -0.596 0.000 0.911 165 Q CB 0.557 29.013 28.738 -0.471 0.000 1.157 165 Q HN 0.267 nan 8.270 nan 0.000 0.380 166 D N 1.820 122.035 120.400 -0.308 0.000 2.455 166 D HA -0.062 3.843 4.640 -1.224 0.000 0.241 166 D C 0.823 177.043 176.300 -0.134 0.000 1.138 166 D CA 0.473 54.368 54.000 -0.174 0.000 0.877 166 D CB 1.109 41.815 40.800 -0.156 0.000 1.187 166 D HN 0.634 nan 8.370 nan 0.000 0.451 167 S N 3.535 119.182 115.700 -0.087 0.000 2.387 167 S HA -0.128 3.608 4.470 -1.224 0.000 0.226 167 S C 1.508 176.072 174.600 -0.060 0.000 1.026 167 S CA 0.731 58.894 58.200 -0.062 0.000 0.972 167 S CB 0.011 63.186 63.200 -0.041 0.000 0.814 167 S HN 0.498 nan 8.310 nan 0.000 0.477 168 K N 1.695 122.058 120.400 -0.062 0.000 1.991 168 K HA -0.013 3.572 4.320 -1.224 0.000 0.208 168 K C 1.622 178.184 176.600 -0.062 0.000 1.038 168 K CA 1.481 57.735 56.287 -0.054 0.000 0.943 168 K CB -0.319 32.153 32.500 -0.046 0.000 0.736 168 K HN 0.564 nan 8.250 nan 0.000 0.440 169 D N -0.592 119.765 120.400 -0.072 0.000 2.349 169 D HA 0.047 3.952 4.640 -1.224 0.000 0.214 169 D C -0.177 176.062 176.300 -0.102 0.000 1.063 169 D CA 0.023 53.979 54.000 -0.074 0.000 0.847 169 D CB 0.438 41.203 40.800 -0.058 0.000 0.933 169 D HN -0.044 nan 8.370 nan 0.000 0.513 170 S N -0.894 114.729 115.700 -0.128 0.000 3.561 170 S HA -0.191 3.544 4.470 -1.224 0.000 0.318 170 S C 0.607 175.095 174.600 -0.186 0.000 1.181 170 S CA 0.999 59.097 58.200 -0.170 0.000 0.916 170 S CB -2.590 60.506 63.200 -0.173 0.000 0.966 170 S HN 0.843 nan 8.310 nan 0.000 0.550 171 T N -1.760 112.688 114.554 -0.177 0.000 2.880 171 T HA 0.741 4.357 4.350 -1.224 0.000 0.279 171 T C -0.486 174.002 174.700 -0.354 0.000 0.990 171 T CA -0.538 61.486 62.100 -0.127 0.000 0.938 171 T CB 0.955 69.776 68.868 -0.079 0.000 1.206 171 T HN 0.148 nan 8.240 nan 0.000 0.573 172 Y N -0.601 119.538 120.300 -0.267 0.000 2.442 172 Y HA 0.610 5.118 4.550 -0.070 0.000 0.344 172 Y C 0.167 175.557 175.900 -0.850 0.000 0.976 172 Y CA -0.674 57.156 58.100 -0.449 0.000 1.040 172 Y CB 2.741 40.968 38.460 -0.389 0.000 1.228 172 Y HN 0.810 nan 8.280 nan 0.000 0.451 173 S N 3.942 119.507 115.700 -0.225 0.000 2.600 173 S HA 0.771 4.507 4.470 -1.224 0.000 0.300 173 S C -1.120 173.570 174.600 0.150 0.000 1.087 173 S CA -0.843 57.288 58.200 -0.116 0.000 0.965 173 S CB 1.881 65.055 63.200 -0.044 0.000 1.089 173 S HN 0.686 nan 8.310 nan 0.000 0.496 174 M N 1.954 121.710 119.600 0.261 0.000 2.520 174 M HA 0.516 4.261 4.480 -1.224 0.000 0.283 174 M C -1.785 174.657 176.300 0.237 0.000 1.237 174 M CA -0.420 55.011 55.300 0.218 0.000 0.885 174 M CB 2.118 34.859 32.600 0.234 0.000 1.727 174 M HN 0.698 nan 8.290 nan 0.000 0.468 175 S N 1.525 117.309 115.700 0.140 0.000 2.652 175 S HA 0.427 4.162 4.470 -1.224 0.000 0.252 175 S C -0.959 173.668 174.600 0.045 0.000 1.219 175 S CA -0.658 57.689 58.200 0.245 0.000 1.151 175 S CB 1.357 64.818 63.200 0.435 0.000 1.080 175 S HN 0.633 nan 8.310 nan 0.000 0.481 176 S N 2.617 118.351 115.700 0.056 0.000 2.452 176 S HA 0.609 4.344 4.470 -1.224 0.000 0.284 176 S C -0.363 174.375 174.600 0.230 0.000 1.171 176 S CA -0.070 58.225 58.200 0.159 0.000 1.064 176 S CB 0.455 63.834 63.200 0.298 0.000 0.967 176 S HN 0.756 nan 8.310 nan 0.000 0.484 177 T N 5.658 120.244 114.554 0.054 0.000 2.812 177 T HA 0.482 4.097 4.350 -1.224 0.000 0.282 177 T C -1.107 173.373 174.700 -0.368 0.000 0.990 177 T CA -0.422 61.608 62.100 -0.116 0.000 0.960 177 T CB 1.055 69.850 68.868 -0.122 0.000 0.948 177 T HN 0.550 nan 8.240 nan 0.000 0.438 178 L N 4.067 124.872 121.223 -0.698 0.000 2.317 178 L HA 0.769 4.374 4.340 -1.224 0.000 0.281 178 L C -0.416 176.171 176.870 -0.471 0.000 1.024 178 L CA 0.118 54.466 54.840 -0.819 0.000 0.810 178 L CB 1.692 42.850 42.059 -1.501 0.000 1.240 178 L HN 0.603 nan 8.230 nan 0.000 0.427 179 T N 5.535 119.892 114.554 -0.328 0.000 2.861 179 T HA 0.731 4.346 4.350 -1.224 0.000 0.287 179 T C -0.334 174.266 174.700 -0.167 0.000 1.003 179 T CA -0.387 61.577 62.100 -0.226 0.000 0.977 179 T CB 1.447 70.213 68.868 -0.169 0.000 0.996 179 T HN 0.470 nan 8.240 nan 0.000 0.448 180 L N 1.103 122.244 121.223 -0.136 0.000 2.177 180 L HA 0.615 4.220 4.340 -1.224 0.000 0.255 180 L C 1.527 178.372 176.870 -0.042 0.000 1.065 180 L CA -1.025 53.777 54.840 -0.062 0.000 0.982 180 L CB 1.084 43.146 42.059 0.004 0.000 1.559 180 L HN 0.787 nan 8.230 nan 0.000 0.492 181 T N -3.648 110.911 114.554 0.008 0.000 3.069 181 T HA 0.105 3.721 4.350 -1.224 0.000 0.252 181 T C 0.643 175.363 174.700 0.033 0.000 1.053 181 T CA -0.288 61.820 62.100 0.012 0.000 0.964 181 T CB 0.066 68.948 68.868 0.023 0.000 1.005 181 T HN 0.447 nan 8.240 nan 0.000 0.532 182 K N 1.339 121.779 120.400 0.067 0.000 3.419 182 K HA -0.241 3.344 4.320 -1.224 0.000 0.272 182 K C -0.298 176.370 176.600 0.113 0.000 0.973 182 K CA 1.243 57.594 56.287 0.107 0.000 0.749 182 K CB -1.505 31.010 32.500 0.026 0.000 1.403 182 K HN 0.697 nan 8.250 nan 0.000 0.456 183 D N -1.523 118.960 120.400 0.137 0.000 1.638 183 D HA 0.001 3.907 4.640 -1.224 0.000 0.722 183 D C 0.884 177.257 176.300 0.122 0.000 0.662 183 D CA 0.619 54.680 54.000 0.103 0.000 1.220 183 D CB -0.135 40.705 40.800 0.067 0.000 1.303 183 D HN 0.374 nan 8.370 nan 0.000 0.452 184 E N -1.303 118.988 120.200 0.152 0.000 2.364 184 E HA 0.016 3.631 4.350 -1.224 0.000 0.196 184 E C 1.267 178.033 176.600 0.277 0.000 0.990 184 E CA -0.020 56.490 56.400 0.182 0.000 0.886 184 E CB 0.294 30.075 29.700 0.135 0.000 0.866 184 E HN 0.325 nan 8.360 nan 0.000 0.493 185 Y N 1.682 122.070 120.300 0.147 0.000 2.243 185 Y HA -0.004 3.811 4.550 -1.225 0.000 0.293 185 Y C 1.645 177.701 175.900 0.259 0.000 1.124 185 Y CA 1.682 59.903 58.100 0.202 0.000 1.159 185 Y CB 0.220 38.723 38.460 0.072 0.000 1.008 185 Y HN 0.005 nan 8.280 nan 0.000 0.527 186 E N -0.047 120.248 120.200 0.159 0.000 2.150 186 E HA -0.179 3.436 4.350 -1.224 0.000 0.193 186 E C 2.075 178.672 176.600 -0.004 0.000 0.985 186 E CA 0.942 57.371 56.400 0.049 0.000 0.814 186 E CB -0.113 29.650 29.700 0.106 0.000 0.752 186 E HN 0.500 nan 8.360 nan 0.000 0.466 187 R N 0.091 120.613 120.500 0.037 0.000 2.189 187 R HA -0.006 3.599 4.340 -1.224 0.000 0.223 187 R C 0.949 177.121 176.300 -0.214 0.000 1.092 187 R CA 0.660 56.727 56.100 -0.055 0.000 0.989 187 R CB -0.086 30.203 30.300 -0.019 0.000 0.876 187 R HN 0.256 nan 8.270 nan 0.000 0.457 188 H N -0.539 118.454 119.070 -0.128 0.000 2.544 188 H HA 0.243 4.065 4.556 -1.223 0.000 0.342 188 H C 0.517 175.631 175.328 -0.357 0.000 1.185 188 H CA -0.531 55.361 56.048 -0.260 0.000 1.264 188 H CB 1.451 30.998 29.762 -0.357 0.000 1.607 188 H HN 0.079 nan 8.280 nan 0.000 0.550 189 N N 0.214 118.724 118.700 -0.317 0.000 2.622 189 N HA -0.030 3.975 4.740 -1.224 0.000 0.213 189 N C 0.134 175.333 175.510 -0.519 0.000 1.037 189 N CA 0.263 53.119 53.050 -0.323 0.000 0.999 189 N CB 0.279 38.630 38.487 -0.226 0.000 1.342 189 N HN 0.416 nan 8.380 nan 0.000 0.465 190 S N 0.181 115.542 115.700 -0.566 0.000 2.525 190 S HA 0.572 4.308 4.470 -1.224 0.000 0.290 190 S C -1.235 172.873 174.600 -0.820 0.000 1.152 190 S CA -0.637 57.203 58.200 -0.600 0.000 1.072 190 S CB 1.033 64.049 63.200 -0.307 0.000 1.027 190 S HN 0.187 nan 8.310 nan 0.000 0.500 191 Y N 0.260 120.364 120.300 -0.327 0.000 2.329 191 Y HA 0.465 4.280 4.550 -1.225 0.000 0.328 191 Y C 0.217 176.154 175.900 0.063 0.000 0.992 191 Y CA -0.656 57.419 58.100 -0.042 0.000 1.151 191 Y CB 2.120 40.652 38.460 0.119 0.000 1.150 191 Y HN 0.678 nan 8.280 nan 0.000 0.450 192 T N 2.493 117.148 114.554 0.168 0.000 2.823 192 T HA 0.308 3.924 4.350 -1.224 0.000 0.279 192 T C -0.985 173.618 174.700 -0.162 0.000 0.998 192 T CA -0.503 61.611 62.100 0.023 0.000 0.994 192 T CB 1.079 69.931 68.868 -0.026 0.000 0.960 192 T HN 0.747 nan 8.240 nan 0.000 0.448 193 c N 4.555 122.947 118.600 -0.347 0.000 2.258 193 c HA 0.529 4.364 4.570 -1.224 0.000 0.321 193 c C 0.224 174.077 174.090 -0.396 0.000 1.168 193 c CA -0.618 55.286 56.329 -0.709 0.000 1.531 193 c CB -1.338 40.693 42.510 -0.797 0.000 2.095 193 c HN 0.983 nan 8.230 nan 0.000 0.449 194 E N 3.332 123.334 120.200 -0.329 0.000 2.231 194 E HA 0.682 4.298 4.350 -1.224 0.000 0.277 194 E C -0.549 175.943 176.600 -0.180 0.000 0.999 194 E CA -0.270 56.015 56.400 -0.191 0.000 0.827 194 E CB 1.464 31.091 29.700 -0.121 0.000 1.101 194 E HN 0.876 nan 8.360 nan 0.000 0.393 195 A N 3.122 125.865 122.820 -0.128 0.000 2.411 195 A HA 0.348 3.933 4.320 -1.224 0.000 0.285 195 A C -0.801 176.745 177.584 -0.064 0.000 1.129 195 A CA -0.689 51.282 52.037 -0.109 0.000 0.736 195 A CB 1.496 20.416 19.000 -0.132 0.000 1.186 195 A HN 0.528 nan 8.150 nan 0.000 0.445 196 T N 3.817 118.344 114.554 -0.045 0.000 2.747 196 T HA 0.386 4.001 4.350 -1.224 0.000 0.301 196 T C -0.268 174.429 174.700 -0.004 0.000 0.952 196 T CA 0.272 62.358 62.100 -0.023 0.000 0.983 196 T CB -0.318 68.533 68.868 -0.027 0.000 0.930 196 T HN 0.672 nan 8.240 nan 0.000 0.494 197 H N 1.974 120.985 119.070 -0.099 0.000 2.834 197 H HA 0.350 4.165 4.556 -1.236 0.000 0.369 197 H C 0.374 175.666 175.328 -0.061 0.000 1.174 197 H CA -0.827 55.155 56.048 -0.111 0.000 1.165 197 H CB 1.709 31.372 29.762 -0.165 0.000 1.820 197 H HN 0.234 nan 8.280 nan 0.000 0.558 198 K N 0.294 120.430 120.400 -0.441 0.000 2.147 198 K HA -0.067 3.518 4.320 -1.224 0.000 0.205 198 K C 1.323 177.960 176.600 0.062 0.000 1.049 198 K CA 1.630 57.811 56.287 -0.177 0.000 0.936 198 K CB -0.347 31.995 32.500 -0.263 0.000 0.722 198 K HN 0.591 nan 8.250 nan 0.000 0.446 199 T N -0.968 113.772 114.554 0.309 0.000 3.418 199 T HA 0.235 3.850 4.350 -1.224 0.000 0.239 199 T C -0.227 174.547 174.700 0.123 0.000 0.905 199 T CA -0.278 61.951 62.100 0.216 0.000 0.929 199 T CB -0.913 68.094 68.868 0.231 0.000 1.121 199 T HN 0.053 nan 8.240 nan 0.000 0.608 200 S N -1.461 114.289 115.700 0.084 0.000 2.582 200 S HA 0.278 4.013 4.470 -1.224 0.000 0.287 200 S C 0.470 175.085 174.600 0.024 0.000 1.146 200 S CA -0.730 57.497 58.200 0.045 0.000 0.941 200 S CB 1.053 64.275 63.200 0.038 0.000 1.115 200 S HN 0.111 nan 8.310 nan 0.000 0.458 201 T N 2.151 116.715 114.554 0.016 0.000 2.867 201 T HA 0.090 3.705 4.350 -1.224 0.000 0.268 201 T C 0.984 175.685 174.700 0.001 0.000 1.057 201 T CA 1.491 63.596 62.100 0.007 0.000 1.136 201 T CB -0.410 68.462 68.868 0.006 0.000 0.874 201 T HN 1.127 nan 8.240 nan 0.000 0.466 202 S N 0.892 116.592 115.700 0.001 0.000 2.599 202 S HA 0.577 4.312 4.470 -1.224 0.000 0.287 202 S C -3.232 171.363 174.600 -0.008 0.000 1.105 202 S CA -1.947 56.249 58.200 -0.005 0.000 0.899 202 S CB 1.981 65.177 63.200 -0.007 0.000 1.100 202 S HN -0.035 nan 8.310 nan 0.000 0.482 203 P HA 0.166 nan 4.420 nan 0.000 0.265 203 P C -0.595 176.686 177.300 -0.031 0.000 1.193 203 P CA -0.078 63.007 63.100 -0.025 0.000 0.765 203 P CB 0.221 31.902 31.700 -0.032 0.000 0.823 204 I N 3.240 123.787 120.570 -0.039 0.000 2.436 204 I HA 0.069 3.504 4.170 -1.224 0.000 0.289 204 I C 0.401 176.479 176.117 -0.066 0.000 1.083 204 I CA -0.295 60.977 61.300 -0.046 0.000 1.372 204 I CB 0.573 38.543 38.000 -0.051 0.000 1.408 204 I HN 0.048 nan 8.210 nan 0.000 0.516 205 V N 7.531 127.411 119.914 -0.057 0.000 2.384 205 V HA 0.406 3.791 4.120 -1.224 0.000 0.287 205 V C 0.037 176.093 176.094 -0.063 0.000 1.020 205 V CA -0.772 61.487 62.300 -0.068 0.000 0.850 205 V CB 1.536 33.328 31.823 -0.052 0.000 0.987 205 V HN 0.534 nan 8.190 nan 0.000 0.436 206 K N 2.766 123.116 120.400 -0.084 0.000 2.376 206 K HA 0.762 4.347 4.320 -1.224 0.000 0.257 206 K C -0.515 176.066 176.600 -0.032 0.000 0.939 206 K CA -0.208 56.041 56.287 -0.064 0.000 0.809 206 K CB 2.106 34.552 32.500 -0.090 0.000 1.121 206 K HN 0.736 nan 8.250 nan 0.000 0.425 207 S N 2.465 118.181 115.700 0.026 0.000 2.651 207 S HA 0.857 4.592 4.470 -1.224 0.000 0.279 207 S C -1.767 172.961 174.600 0.214 0.000 1.148 207 S CA -0.734 57.525 58.200 0.098 0.000 0.837 207 S CB 0.857 64.070 63.200 0.022 0.000 1.138 207 S HN 0.445 nan 8.310 nan 0.000 0.478 208 F N 0.755 120.745 119.950 0.066 0.000 2.650 208 F HA 0.624 4.416 4.527 -1.225 0.000 0.310 208 F C -1.543 174.323 175.800 0.111 0.000 1.112 208 F CA -0.757 57.294 58.000 0.085 0.000 0.986 208 F CB 0.943 40.008 39.000 0.109 0.000 1.285 208 F HN 0.574 nan 8.300 nan 0.000 0.440 209 N N 4.145 122.802 118.700 -0.071 0.000 2.362 209 N HA 0.372 4.377 4.740 -1.224 0.000 0.298 209 N C 0.256 175.756 175.510 -0.016 0.000 1.048 209 N CA -0.883 52.046 53.050 -0.202 0.000 0.858 209 N CB 2.600 41.032 38.487 -0.092 0.000 1.218 209 N HN 0.664 nan 8.380 nan 0.000 0.488 210 R N 1.483 121.937 120.500 -0.077 0.000 2.113 210 R HA -0.129 3.477 4.340 -1.224 0.000 0.231 210 R C 0.296 176.667 176.300 0.119 0.000 1.129 210 R CA 1.468 57.639 56.100 0.117 0.000 0.915 210 R CB -0.291 30.019 30.300 0.017 0.000 0.837 210 R HN 0.563 nan 8.270 nan 0.000 0.430 211 N N 1.534 120.259 118.700 0.042 0.000 2.671 211 N HA -0.028 3.978 4.740 -1.224 0.000 0.274 211 N C -1.043 174.495 175.510 0.047 0.000 1.188 211 N CA 0.076 53.152 53.050 0.043 0.000 1.065 211 N CB 0.250 38.744 38.487 0.012 0.000 1.415 211 N HN 0.213 nan 8.380 nan 0.000 0.511 212 E N 2.804 123.053 120.200 0.081 0.000 2.499 212 E HA 0.160 3.775 4.350 -1.224 0.000 0.327 212 E C -1.536 175.119 176.600 0.091 0.000 0.929 212 E CA -0.536 55.911 56.400 0.079 0.000 0.788 212 E CB 0.314 30.069 29.700 0.091 0.000 1.452 212 E HN 0.327 nan 8.360 nan 0.000 0.387 213 C N 0.000 119.339 119.300 0.066 0.000 2.653 213 C HA 0.000 3.725 4.460 -1.224 0.000 0.325 213 C CA 0.000 59.054 59.018 0.060 0.000 1.963 213 C CB 0.000 27.771 27.740 0.053 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568