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 1cuv_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNFL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.305 176.300 0.008 0.000 0.893 17 R CA 0.000 56.102 56.100 0.004 0.000 0.921 17 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 18 T N -1.835 112.725 114.554 0.011 0.000 3.148 18 T HA 0.116 nan 4.350 nan 0.000 0.253 18 T C -0.972 173.747 174.700 0.033 0.000 1.134 18 T CA 0.573 62.686 62.100 0.022 0.000 1.051 18 T CB 0.282 69.165 68.868 0.024 0.000 0.959 18 T HN -0.010 8.235 8.240 0.008 0.000 0.525 19 T N 3.425 117.993 114.554 0.023 0.000 2.824 19 T HA 0.295 nan 4.350 nan 0.000 0.282 19 T C -1.605 173.106 174.700 0.017 0.000 0.993 19 T CA -0.977 61.135 62.100 0.021 0.000 0.967 19 T CB 1.723 70.596 68.868 0.007 0.000 0.960 19 T HN -0.425 7.768 8.240 0.016 0.056 0.441 20 R N 3.639 124.151 120.500 0.020 0.000 2.522 20 R HA 0.334 nan 4.340 nan 0.000 0.283 20 R C -1.920 174.372 176.300 -0.013 0.000 1.074 20 R CA -1.260 54.846 56.100 0.011 0.000 0.925 20 R CB 3.372 33.699 30.300 0.045 0.000 1.205 20 R HN -0.366 8.136 8.270 0.023 -0.219 0.436 21 D N 4.788 125.156 120.400 -0.053 0.000 2.957 21 D HA 0.242 nan 4.640 nan 0.000 0.352 21 D C -0.067 176.123 176.300 -0.184 0.000 1.352 21 D CA -0.102 53.842 54.000 -0.094 0.000 0.831 21 D CB 0.853 41.601 40.800 -0.087 0.000 1.147 21 D HN 0.399 8.736 8.370 -0.056 0.000 0.467 22 D N 1.830 122.113 120.400 -0.196 0.000 2.149 22 D HA -0.270 nan 4.640 nan 0.000 0.198 22 D C 0.765 176.582 176.300 -0.806 0.000 0.990 22 D CA 3.301 57.038 54.000 -0.438 0.000 0.839 22 D CB -0.225 40.429 40.800 -0.242 0.000 0.948 22 D HN -0.120 8.138 8.370 -0.098 0.054 0.460 23 L N -1.649 119.319 121.223 -0.425 0.000 2.007 23 L HA -0.192 nan 4.340 nan 0.000 0.205 23 L C 1.251 177.910 176.870 -0.352 0.000 1.073 23 L CA 2.585 57.209 54.840 -0.360 0.000 0.744 23 L CB -0.060 41.977 42.059 -0.036 0.000 0.898 23 L HN -0.391 7.691 8.230 -0.217 0.018 0.435 24 I N -1.568 118.868 120.570 -0.223 0.000 2.118 24 I HA -0.569 nan 4.170 nan 0.000 0.241 24 I C 1.752 177.747 176.117 -0.204 0.000 1.070 24 I CA 3.944 65.147 61.300 -0.162 0.000 1.327 24 I CB -0.242 37.690 38.000 -0.112 0.000 1.034 24 I HN -0.323 7.777 8.210 -0.184 0.000 0.405 25 N N -1.827 116.720 118.700 -0.256 0.000 2.571 25 N HA -0.085 nan 4.740 nan 0.000 0.189 25 N C 0.261 175.564 175.510 -0.345 0.000 1.154 25 N CA 0.570 53.475 53.050 -0.242 0.000 0.907 25 N CB -0.378 37.984 38.487 -0.209 0.000 0.977 25 N HN -0.263 7.961 8.380 -0.260 0.000 0.449 26 G N -0.542 107.897 108.800 -0.601 0.000 2.441 26 G HA2 -0.141 nan 3.960 nan 0.000 0.243 26 G HA3 -0.141 nan 3.960 nan 0.000 0.243 26 G C -1.785 172.991 174.900 -0.207 0.000 1.281 26 G CA -0.199 44.371 45.100 -0.884 0.000 0.854 26 G HN -0.445 7.244 8.290 -0.600 0.241 0.560 27 N N 2.716 121.479 118.700 0.105 0.000 2.425 27 N HA 0.117 nan 4.740 nan 0.000 0.268 27 N C 0.741 176.442 175.510 0.318 0.000 0.991 27 N CA -1.514 51.646 53.050 0.184 0.000 0.931 27 N CB 1.667 40.236 38.487 0.137 0.000 1.130 27 N HN 0.026 8.533 8.380 0.212 0.000 0.493 28 S N 7.906 123.737 115.700 0.218 0.000 2.419 28 S HA -0.266 nan 4.470 nan 0.000 0.235 28 S C 1.084 175.750 174.600 0.111 0.000 1.019 28 S CA 2.363 60.667 58.200 0.174 0.000 0.982 28 S CB 0.012 63.279 63.200 0.111 0.000 0.789 28 S HN 0.759 9.162 8.310 0.154 0.000 0.490 29 A N -0.073 122.808 122.820 0.102 0.000 1.969 29 A HA -0.020 nan 4.320 nan 0.000 0.218 29 A C 0.769 178.391 177.584 0.064 0.000 1.169 29 A CA 2.033 54.110 52.037 0.067 0.000 0.635 29 A CB -0.065 18.971 19.000 0.060 0.000 0.810 29 A HN -0.330 8.194 8.150 0.111 -0.308 0.445 30 S N -2.049 113.719 115.700 0.113 0.000 2.312 30 S HA 0.181 nan 4.470 nan 0.000 0.211 30 S C -0.491 174.141 174.600 0.054 0.000 1.315 30 S CA -1.173 57.088 58.200 0.101 0.000 1.267 30 S CB -0.291 63.001 63.200 0.152 0.000 1.072 30 S HN -0.390 7.882 8.310 0.171 0.141 0.490 31 c N 0.764 119.299 118.600 -0.109 0.000 2.703 31 c HA -0.112 nan 4.570 nan 0.000 0.411 31 c C 0.328 174.022 174.090 -0.659 0.000 1.290 31 c CA 1.420 57.453 56.329 -0.493 0.000 2.054 31 c CB 0.169 42.486 42.510 -0.323 0.000 2.732 31 c HN 0.044 8.241 8.230 -0.055 0.000 0.650 32 A N 2.496 124.605 122.820 -1.186 0.000 2.252 32 A HA 0.335 nan 4.320 nan 0.000 0.305 32 A C -0.727 176.553 177.584 -0.506 0.000 1.097 32 A CA -0.967 50.575 52.037 -0.826 0.000 0.849 32 A CB 1.596 19.931 19.000 -1.109 0.000 1.142 32 A HN 0.350 7.415 8.150 -1.809 0.000 0.499 33 D N -1.465 118.723 120.400 -0.354 0.000 2.213 33 D HA 0.043 nan 4.640 nan 0.000 0.205 33 D C -0.324 175.787 176.300 -0.315 0.000 0.961 33 D CA 2.794 56.620 54.000 -0.290 0.000 0.853 33 D CB 1.426 42.077 40.800 -0.248 0.000 0.967 33 D HN 0.046 8.117 8.370 -0.316 0.109 0.496 34 V N -1.551 118.148 119.914 -0.359 0.000 2.656 34 V HA 0.656 nan 4.120 nan 0.000 0.307 34 V C -1.802 174.221 176.094 -0.117 0.000 1.051 34 V CA -0.851 61.270 62.300 -0.298 0.000 0.893 34 V CB 3.106 34.588 31.823 -0.569 0.000 0.999 34 V HN -0.242 7.730 8.190 -0.364 0.000 0.426 35 I N 4.289 124.871 120.570 0.019 0.000 2.410 35 I HA 0.598 nan 4.170 nan 0.000 0.286 35 I C -2.100 174.177 176.117 0.267 0.000 1.009 35 I CA -1.193 60.213 61.300 0.177 0.000 1.111 35 I CB 2.914 41.026 38.000 0.187 0.000 1.262 35 I HN 0.587 8.801 8.210 0.008 0.000 0.443 36 F N 9.172 129.202 119.950 0.132 0.000 2.404 36 F HA 0.618 nan 4.527 nan 0.000 0.354 36 F C -2.499 173.381 175.800 0.134 0.000 1.122 36 F CA -2.519 55.566 58.000 0.141 0.000 1.080 36 F CB 2.425 41.514 39.000 0.148 0.000 1.131 36 F HN 0.860 9.405 8.300 0.408 0.000 0.471 37 I N 8.618 129.012 120.570 -0.293 0.000 2.355 37 I HA 0.400 nan 4.170 nan 0.000 0.288 37 I C -2.641 173.123 176.117 -0.589 0.000 0.999 37 I CA -0.991 60.076 61.300 -0.388 0.000 1.163 37 I CB 1.840 39.603 38.000 -0.395 0.000 1.316 37 I HN 0.327 8.456 8.210 -0.135 0.000 0.454 38 Y N 9.384 129.301 120.300 -0.639 0.000 2.409 38 Y HA 0.485 nan 4.550 nan 0.000 0.343 38 Y C -2.876 172.916 175.900 -0.179 0.000 0.973 38 Y CA -2.263 55.553 58.100 -0.473 0.000 1.064 38 Y CB 4.324 42.509 38.460 -0.458 0.000 1.207 38 Y HN 0.590 8.702 8.280 -0.280 0.000 0.452 39 A N 6.197 128.550 122.820 -0.778 0.000 2.304 39 A HA 0.675 nan 4.320 nan 0.000 0.314 39 A C -2.125 175.184 177.584 -0.459 0.000 1.187 39 A CA -1.999 49.766 52.037 -0.452 0.000 0.810 39 A CB 2.425 21.161 19.000 -0.439 0.000 1.183 39 A HN 0.765 8.312 8.150 -1.004 0.000 0.487 40 R N 2.627 123.144 120.500 0.029 0.000 2.738 40 R HA 0.316 nan 4.340 nan 0.000 0.275 40 R C 0.192 176.607 176.300 0.191 0.000 1.121 40 R CA -0.717 55.498 56.100 0.192 0.000 1.207 40 R CB 0.771 31.218 30.300 0.244 0.000 1.141 40 R HN 0.351 8.743 8.270 0.203 0.000 0.571 41 G N -2.873 106.016 108.800 0.148 0.000 2.522 41 G HA2 0.159 nan 3.960 nan 0.000 0.304 41 G HA3 0.159 nan 3.960 nan 0.000 0.304 41 G C -0.988 173.909 174.900 -0.005 0.000 1.210 41 G CA -1.800 43.269 45.100 -0.051 0.000 0.960 41 G HN 0.186 8.997 8.290 0.266 -0.361 0.497 42 S N -0.262 115.419 115.700 -0.033 0.000 2.552 42 S HA -0.268 nan 4.470 nan 0.000 0.289 42 S C 0.573 175.159 174.600 -0.024 0.000 1.304 42 S CA 2.307 60.488 58.200 -0.032 0.000 1.063 42 S CB -0.240 62.947 63.200 -0.020 0.000 0.848 42 S HN 0.367 8.638 8.310 -0.063 0.000 0.499 43 T N 4.922 119.448 114.554 -0.047 0.000 7.058 43 T HA -0.284 nan 4.350 nan 0.000 0.289 43 T C -0.005 174.690 174.700 -0.008 0.000 2.142 43 T CA 1.940 64.027 62.100 -0.023 0.000 3.531 43 T CB -0.145 68.728 68.868 0.009 0.000 1.423 43 T HN 0.829 8.915 8.240 -0.087 0.102 1.040 44 E N 1.091 121.294 120.200 0.005 0.000 2.398 44 E HA -0.013 nan 4.350 nan 0.000 0.263 44 E C -0.507 176.101 176.600 0.014 0.000 1.046 44 E CA 0.428 56.854 56.400 0.042 0.000 0.908 44 E CB 1.280 31.045 29.700 0.109 0.000 0.963 44 E HN -0.656 7.627 8.360 -0.006 0.074 0.431 45 T N -1.104 113.467 114.554 0.027 0.000 2.828 45 T HA 0.090 nan 4.350 nan 0.000 0.290 45 T C 0.750 175.464 174.700 0.023 0.000 1.019 45 T CA -0.751 61.356 62.100 0.013 0.000 1.031 45 T CB 1.315 70.191 68.868 0.013 0.000 1.001 45 T HN 0.132 8.396 8.240 0.040 0.000 0.531 46 G N 1.775 110.582 108.800 0.011 0.000 2.575 46 G HA2 -0.317 nan 3.960 nan 0.000 0.267 46 G HA3 -0.317 nan 3.960 nan 0.000 0.267 46 G C -0.829 174.089 174.900 0.030 0.000 1.264 46 G CA 0.636 45.748 45.100 0.020 0.000 0.935 46 G HN 0.142 8.432 8.290 0.000 0.000 0.568 47 N N -0.676 118.057 118.700 0.055 0.000 2.184 47 N HA 0.143 nan 4.740 nan 0.000 0.206 47 N C 0.517 176.128 175.510 0.168 0.000 1.151 47 N CA -0.073 53.029 53.050 0.086 0.000 0.878 47 N CB 1.547 40.070 38.487 0.061 0.000 1.014 47 N HN -0.024 8.386 8.380 0.050 0.000 0.512 48 L N -2.447 118.877 121.223 0.167 0.000 2.609 48 L HA 0.210 nan 4.340 nan 0.000 0.230 48 L C 0.181 177.201 176.870 0.250 0.000 1.064 48 L CA 0.238 55.223 54.840 0.242 0.000 0.873 48 L CB 1.271 43.388 42.059 0.097 0.000 1.139 48 L HN 0.091 8.329 8.230 0.111 0.058 0.490 49 G N -1.603 107.291 108.800 0.157 0.000 2.552 49 G HA2 -0.488 nan 3.960 nan 0.000 0.265 49 G HA3 -0.488 nan 3.960 nan 0.000 0.265 49 G C -0.008 174.940 174.900 0.080 0.000 1.234 49 G CA 0.796 45.981 45.100 0.142 0.000 0.944 49 G HN -0.394 7.965 8.290 0.116 0.000 0.568 50 T N -2.471 112.126 114.554 0.072 0.000 2.896 50 T HA -0.048 nan 4.350 nan 0.000 0.263 50 T C 1.444 176.074 174.700 -0.116 0.000 1.050 50 T CA 2.301 64.390 62.100 -0.020 0.000 1.140 50 T CB 0.473 69.325 68.868 -0.026 0.000 0.877 50 T HN -0.089 8.623 8.240 0.136 -0.390 0.457 51 L N -0.298 120.827 121.223 -0.163 0.000 2.249 51 L HA 0.202 nan 4.340 nan 0.000 0.207 51 L C 1.795 178.435 176.870 -0.383 0.000 1.090 51 L CA 1.208 55.848 54.840 -0.334 0.000 0.802 51 L CB -0.371 41.363 42.059 -0.543 0.000 0.947 51 L HN -0.316 7.887 8.230 -0.044 0.000 0.453 52 G N -0.176 108.337 108.800 -0.479 0.000 2.491 52 G HA2 -0.227 nan 3.960 nan 0.000 0.218 52 G HA3 -0.227 nan 3.960 nan 0.000 0.218 52 G C -1.842 172.915 174.900 -0.240 0.000 1.180 52 G CA 3.302 48.022 45.100 -0.634 0.000 0.774 52 G HN -0.327 7.808 8.290 -0.259 0.000 0.562 53 P HA -0.191 nan 4.420 nan 0.000 0.216 53 P C 2.009 179.260 177.300 -0.082 0.000 1.150 53 P CA 3.410 66.467 63.100 -0.072 0.000 0.843 53 P CB -0.289 31.379 31.700 -0.054 0.000 0.787 54 S N -1.398 114.231 115.700 -0.119 0.000 2.356 54 S HA -0.271 nan 4.470 nan 0.000 0.223 54 S C 2.305 176.841 174.600 -0.108 0.000 1.032 54 S CA 4.341 62.473 58.200 -0.113 0.000 1.005 54 S CB -0.374 62.739 63.200 -0.145 0.000 0.867 54 S HN -0.694 7.515 8.310 -0.147 0.012 0.449 55 I N 0.946 121.437 120.570 -0.131 0.000 2.226 55 I HA -0.473 nan 4.170 nan 0.000 0.245 55 I C 1.406 177.434 176.117 -0.147 0.000 1.100 55 I CA 3.717 64.937 61.300 -0.134 0.000 1.374 55 I CB -0.310 37.619 38.000 -0.119 0.000 1.057 55 I HN -0.594 7.514 8.210 -0.171 0.000 0.413 56 A N -0.585 122.188 122.820 -0.079 0.000 1.883 56 A HA -0.421 nan 4.320 nan 0.000 0.217 56 A C 2.070 179.643 177.584 -0.018 0.000 1.186 56 A CA 3.395 55.424 52.037 -0.015 0.000 0.624 56 A CB -1.013 18.017 19.000 0.050 0.000 0.822 56 A HN 0.255 8.364 8.150 -0.068 0.000 0.444 57 S N -1.343 114.338 115.700 -0.032 0.000 2.383 57 S HA -0.446 nan 4.470 nan 0.000 0.229 57 S C 2.442 177.018 174.600 -0.041 0.000 1.030 57 S CA 3.663 61.847 58.200 -0.028 0.000 1.002 57 S CB -0.314 62.866 63.200 -0.034 0.000 0.829 57 S HN 0.046 8.331 8.310 -0.042 0.000 0.467 58 N N 1.691 120.354 118.700 -0.061 0.000 2.216 58 N HA -0.179 nan 4.740 nan 0.000 0.183 58 N C 2.081 177.534 175.510 -0.096 0.000 1.017 58 N CA 3.080 56.084 53.050 -0.077 0.000 0.861 58 N CB 0.174 38.615 38.487 -0.076 0.000 0.986 58 N HN -0.790 7.535 8.380 -0.069 0.013 0.428 59 L N -0.084 121.098 121.223 -0.070 0.000 2.083 59 L HA -0.383 nan 4.340 nan 0.000 0.209 59 L C 1.904 178.803 176.870 0.048 0.000 1.083 59 L CA 3.603 58.445 54.840 0.003 0.000 0.752 59 L CB -0.385 41.709 42.059 0.058 0.000 0.899 59 L HN -0.321 7.861 8.230 -0.079 0.000 0.433 60 E N -0.950 119.276 120.200 0.043 0.000 2.153 60 E HA -0.372 nan 4.350 nan 0.000 0.194 60 E C 2.932 179.530 176.600 -0.004 0.000 0.988 60 E CA 3.134 59.570 56.400 0.059 0.000 0.811 60 E CB -0.363 29.367 29.700 0.050 0.000 0.746 60 E HN -0.128 8.244 8.360 0.021 0.000 0.466 61 S N -0.288 115.377 115.700 -0.059 0.000 2.368 61 S HA -0.221 nan 4.470 nan 0.000 0.224 61 S C 1.422 175.928 174.600 -0.158 0.000 1.029 61 S CA 3.084 61.232 58.200 -0.087 0.000 0.988 61 S CB -0.250 62.896 63.200 -0.090 0.000 0.838 61 S HN -0.537 7.628 8.310 -0.058 0.111 0.462 62 A N -0.425 122.216 122.820 -0.299 0.000 2.072 62 A HA -0.035 nan 4.320 nan 0.000 0.216 62 A C 0.719 177.915 177.584 -0.648 0.000 1.156 62 A CA 2.023 53.736 52.037 -0.539 0.000 0.701 62 A CB 0.488 19.002 19.000 -0.809 0.000 0.816 62 A HN -0.477 7.423 8.150 -0.286 0.078 0.458 63 F N -5.260 114.677 119.950 -0.022 0.000 2.706 63 F HA 0.118 nan 4.527 nan 0.000 0.313 63 F C -0.837 174.956 175.800 -0.012 0.000 1.096 63 F CA -0.915 57.072 58.000 -0.020 0.000 1.219 63 F CB 1.641 40.627 39.000 -0.024 0.000 1.051 63 F HN -0.258 7.923 8.300 -0.199 0.000 0.568 64 G N 0.006 108.869 108.800 0.105 0.000 2.750 64 G HA2 -0.391 nan 3.960 nan 0.000 0.686 64 G HA3 -0.391 nan 3.960 nan 0.000 0.686 64 G C 0.963 175.927 174.900 0.106 0.000 1.395 64 G CA -0.261 44.887 45.100 0.081 0.000 0.918 64 G HN -0.347 7.884 8.290 0.039 0.082 0.594 65 K N 2.816 123.268 120.400 0.086 0.000 2.113 65 K HA -0.342 nan 4.320 nan 0.000 0.208 65 K C 0.831 177.509 176.600 0.129 0.000 1.047 65 K CA 2.743 59.094 56.287 0.106 0.000 0.928 65 K CB -0.472 32.079 32.500 0.085 0.000 0.716 65 K HN 0.562 8.851 8.250 0.065 0.000 0.446 66 D N -4.636 115.823 120.400 0.098 0.000 2.347 66 D HA 0.037 nan 4.640 nan 0.000 0.213 66 D C 1.000 177.313 176.300 0.022 0.000 0.985 66 D CA 1.247 55.297 54.000 0.084 0.000 0.879 66 D CB -0.535 40.302 40.800 0.061 0.000 0.919 66 D HN -0.021 8.382 8.370 0.081 0.016 0.526 67 G N -1.714 107.115 108.800 0.047 0.000 2.539 67 G HA2 -0.043 nan 3.960 nan 0.000 0.215 67 G HA3 -0.043 nan 3.960 nan 0.000 0.215 67 G C -1.874 172.979 174.900 -0.079 0.000 1.141 67 G CA 0.609 45.710 45.100 0.001 0.000 0.806 67 G HN -0.300 7.863 8.290 0.093 0.183 0.533 68 V N -1.583 118.349 119.914 0.030 0.000 2.735 68 V HA 0.662 nan 4.120 nan 0.000 0.310 68 V C -1.891 174.336 176.094 0.221 0.000 1.061 68 V CA -2.267 60.056 62.300 0.037 0.000 0.913 68 V CB 2.417 34.322 31.823 0.137 0.000 1.005 68 V HN -0.786 7.470 8.190 0.110 0.000 0.428 69 W N 7.491 128.826 121.300 0.058 0.000 2.376 69 W HA 0.394 nan 4.660 nan 0.000 0.312 69 W C -1.148 175.442 176.519 0.119 0.000 1.060 69 W CA -3.801 53.586 57.345 0.070 0.000 1.221 69 W CB 1.531 31.019 29.460 0.046 0.000 1.281 69 W HN 0.767 9.058 8.180 0.186 0.000 0.456 70 I N 4.885 125.651 120.570 0.327 0.000 2.315 70 I HA 0.419 nan 4.170 nan 0.000 0.291 70 I C -1.749 174.465 176.117 0.161 0.000 1.006 70 I CA -2.089 59.383 61.300 0.287 0.000 1.265 70 I CB -0.392 37.753 38.000 0.242 0.000 1.387 70 I HN 0.621 9.378 8.210 0.291 -0.372 0.475 71 Q N 8.308 128.177 119.800 0.115 0.000 2.290 71 Q HA 0.532 nan 4.340 nan 0.000 0.269 71 Q C -1.539 174.449 176.000 -0.020 0.000 1.016 71 Q CA -1.994 53.819 55.803 0.017 0.000 0.754 71 Q CB 3.616 32.343 28.738 -0.018 0.000 1.247 71 Q HN 0.907 9.260 8.270 0.137 0.000 0.451 72 G N 3.534 112.343 108.800 0.015 0.000 2.504 72 G HA2 0.533 nan 3.960 nan 0.000 0.288 72 G HA3 0.533 nan 3.960 nan 0.000 0.288 72 G C -1.659 173.239 174.900 -0.003 0.000 1.182 72 G CA -1.496 43.632 45.100 0.047 0.000 0.894 72 G HN -0.103 8.198 8.290 0.019 0.000 0.521 73 V N 1.854 121.772 119.914 0.007 0.000 2.339 73 V HA 0.149 nan 4.120 nan 0.000 0.261 73 V C -0.564 175.614 176.094 0.140 0.000 1.058 73 V CA 0.068 62.372 62.300 0.008 0.000 0.897 73 V CB -1.541 30.227 31.823 -0.092 0.000 1.052 73 V HN -0.020 8.189 8.190 0.031 0.000 0.480 74 G N 4.293 113.135 108.800 0.070 0.000 3.310 74 G HA2 0.304 nan 3.960 nan 0.000 0.176 74 G HA3 0.304 nan 3.960 nan 0.000 0.176 74 G C -0.530 174.404 174.900 0.055 0.000 1.307 74 G CA -0.632 44.504 45.100 0.060 0.000 0.935 74 G HN -0.461 7.842 8.290 0.022 0.000 0.628 75 G N 1.851 110.662 108.800 0.018 0.000 2.629 75 G HA2 -0.367 nan 3.960 nan 0.000 0.313 75 G HA3 -0.367 nan 3.960 nan 0.000 0.313 75 G C 0.372 175.288 174.900 0.026 0.000 1.217 75 G CA 0.965 46.073 45.100 0.014 0.000 0.994 75 G HN -0.215 8.078 8.290 0.005 0.000 0.549 76 A N 2.829 125.672 122.820 0.039 0.000 2.121 76 A HA -0.101 nan 4.320 nan 0.000 0.218 76 A C 0.314 177.961 177.584 0.105 0.000 1.154 76 A CA 1.002 53.069 52.037 0.050 0.000 0.679 76 A CB 0.417 19.442 19.000 0.041 0.000 0.795 76 A HN -0.068 8.451 8.150 0.031 -0.350 0.458 77 Y N 0.250 120.532 120.300 -0.030 0.000 2.585 77 Y HA -0.065 nan 4.550 nan 0.000 0.354 77 Y C -0.769 175.117 175.900 -0.023 0.000 1.024 77 Y CA -2.041 56.039 58.100 -0.032 0.000 1.321 77 Y CB -0.560 37.871 38.460 -0.048 0.000 1.151 77 Y HN -0.339 7.904 8.280 0.172 0.140 0.525 78 R N 7.574 127.948 120.500 -0.210 0.000 2.300 78 R HA -0.057 nan 4.340 nan 0.000 0.199 78 R C -1.030 175.000 176.300 -0.451 0.000 0.920 78 R CA -0.304 55.628 56.100 -0.279 0.000 1.046 78 R CB -0.031 30.203 30.300 -0.110 0.000 0.984 78 R HN -0.056 8.204 8.270 -0.016 0.000 0.493 79 A N -1.122 121.223 122.820 -0.791 0.000 2.610 79 A HA -0.278 nan 4.320 nan 0.000 0.299 79 A C -0.718 176.753 177.584 -0.189 0.000 1.487 79 A CA 0.367 52.060 52.037 -0.572 0.000 0.743 79 A CB -1.810 16.809 19.000 -0.635 0.000 1.070 79 A HN 0.102 7.660 8.150 -0.912 0.045 0.439 80 T N 0.192 114.694 114.554 -0.087 0.000 2.907 80 T HA 0.026 nan 4.350 nan 0.000 0.298 80 T C 0.816 175.528 174.700 0.020 0.000 1.017 80 T CA 0.225 62.312 62.100 -0.021 0.000 1.118 80 T CB 1.196 70.068 68.868 0.006 0.000 0.948 80 T HN -0.060 8.142 8.240 -0.064 0.000 0.531 81 L N 5.099 126.345 121.223 0.038 0.000 1.994 81 L HA -0.153 nan 4.340 nan 0.000 0.208 81 L C 2.322 179.290 176.870 0.163 0.000 1.071 81 L CA 2.525 57.414 54.840 0.082 0.000 0.745 81 L CB -0.489 41.625 42.059 0.090 0.000 0.892 81 L HN 0.243 8.488 8.230 0.025 0.000 0.431 82 G N -3.776 105.122 108.800 0.164 0.000 2.448 82 G HA2 -0.265 nan 3.960 nan 0.000 0.219 82 G HA3 -0.265 nan 3.960 nan 0.000 0.219 82 G C 1.144 176.184 174.900 0.234 0.000 1.127 82 G CA 2.149 47.392 45.100 0.239 0.000 0.766 82 G HN 0.273 8.627 8.290 0.107 0.000 0.552 83 D N 0.909 121.381 120.400 0.121 0.000 2.350 83 D HA -0.136 nan 4.640 nan 0.000 0.216 83 D C 2.073 178.388 176.300 0.025 0.000 0.968 83 D CA 2.639 56.689 54.000 0.083 0.000 0.894 83 D CB -0.608 40.239 40.800 0.079 0.000 0.909 83 D HN -0.547 7.850 8.370 0.096 0.031 0.520 84 N N 0.519 119.182 118.700 -0.062 0.000 2.381 84 N HA -0.214 nan 4.740 nan 0.000 0.182 84 N C 0.950 176.231 175.510 -0.380 0.000 1.025 84 N CA 2.923 55.807 53.050 -0.276 0.000 0.888 84 N CB 0.235 38.426 38.487 -0.493 0.000 0.965 84 N HN -0.535 7.790 8.380 -0.012 0.048 0.438 85 F N -3.316 116.632 119.950 -0.003 0.000 2.797 85 F HA 0.019 nan 4.527 nan 0.000 0.302 85 F C 0.232 176.029 175.800 -0.004 0.000 1.130 85 F CA 0.056 58.052 58.000 -0.007 0.000 1.387 85 F CB 0.156 39.152 39.000 -0.007 0.000 1.107 85 F HN -0.577 7.642 8.300 0.121 0.153 0.577 86 L N -0.628 120.655 121.223 0.101 0.000 2.453 86 L HA 0.211 nan 4.340 nan 0.000 0.261 86 L C -0.587 176.301 176.870 0.031 0.000 1.179 86 L CA -1.910 52.970 54.840 0.066 0.000 0.813 86 L CB -0.813 41.277 42.059 0.050 0.000 1.110 86 L HN -0.645 7.440 8.230 0.061 0.181 0.466 87 P HA -0.301 nan 4.420 nan 0.000 0.217 87 P C 0.500 177.798 177.300 -0.004 0.000 1.158 87 P CA 2.926 66.033 63.100 0.011 0.000 0.887 87 P CB 0.052 31.760 31.700 0.012 0.000 0.792 88 R N -6.565 113.932 120.500 -0.005 0.000 2.388 88 R HA 0.031 nan 4.340 nan 0.000 0.247 88 R C 0.420 176.705 176.300 -0.024 0.000 0.931 88 R CA -0.560 55.533 56.100 -0.012 0.000 1.082 88 R CB -0.364 29.933 30.300 -0.005 0.000 1.135 88 R HN 0.015 8.286 8.270 0.002 0.000 0.525 89 G N -2.402 106.376 108.800 -0.036 0.000 2.199 89 G HA2 -0.256 nan 3.960 nan 0.000 0.254 89 G HA3 -0.256 nan 3.960 nan 0.000 0.254 89 G C -1.646 173.231 174.900 -0.038 0.000 0.982 89 G CA 0.193 45.257 45.100 -0.061 0.000 0.632 89 G HN 0.065 8.155 8.290 -0.029 0.182 0.529 90 T N -2.115 112.431 114.554 -0.013 0.000 2.700 90 T HA 0.210 nan 4.350 nan 0.000 0.300 90 T C -1.788 172.926 174.700 0.023 0.000 1.262 90 T CA -1.367 60.741 62.100 0.013 0.000 1.010 90 T CB 2.210 71.066 68.868 -0.020 0.000 1.463 90 T HN -0.871 7.291 8.240 -0.011 0.071 0.501 91 S N 0.127 115.855 115.700 0.045 0.000 2.672 91 S HA 0.406 nan 4.470 nan 0.000 0.276 91 S C 1.462 176.075 174.600 0.023 0.000 1.207 91 S CA -1.095 57.130 58.200 0.042 0.000 1.002 91 S CB 1.729 64.966 63.200 0.062 0.000 0.998 91 S HN 0.396 8.749 8.310 0.073 0.000 0.542 92 S N 3.071 118.784 115.700 0.021 0.000 2.383 92 S HA -0.234 nan 4.470 nan 0.000 0.227 92 S C 1.457 176.064 174.600 0.013 0.000 1.026 92 S CA 3.596 61.804 58.200 0.012 0.000 0.981 92 S CB -0.456 62.752 63.200 0.013 0.000 0.818 92 S HN 0.591 8.916 8.310 0.025 0.000 0.472 93 A N 0.828 123.663 122.820 0.024 0.000 1.930 93 A HA -0.103 nan 4.320 nan 0.000 0.217 93 A C 1.612 179.213 177.584 0.029 0.000 1.175 93 A CA 2.737 54.790 52.037 0.027 0.000 0.627 93 A CB -1.085 17.937 19.000 0.036 0.000 0.815 93 A HN 0.157 8.308 8.150 0.029 0.016 0.443 94 A N -0.942 121.904 122.820 0.043 0.000 1.902 94 A HA -0.294 nan 4.320 nan 0.000 0.217 94 A C 1.971 179.508 177.584 -0.078 0.000 1.181 94 A CA 2.901 54.950 52.037 0.019 0.000 0.623 94 A CB -0.717 18.305 19.000 0.036 0.000 0.818 94 A HN -0.630 7.467 8.150 0.053 0.084 0.443 95 I N -1.732 118.802 120.570 -0.060 0.000 2.226 95 I HA -0.586 nan 4.170 nan 0.000 0.245 95 I C 1.732 177.831 176.117 -0.030 0.000 1.100 95 I CA 4.021 65.287 61.300 -0.056 0.000 1.374 95 I CB -0.394 37.588 38.000 -0.029 0.000 1.057 95 I HN -0.450 7.739 8.210 -0.035 0.000 0.413 96 R N -0.310 120.181 120.500 -0.014 0.000 2.073 96 R HA -0.443 nan 4.340 nan 0.000 0.234 96 R C 1.890 178.181 176.300 -0.014 0.000 1.134 96 R CA 3.979 60.077 56.100 -0.004 0.000 0.952 96 R CB -0.316 29.986 30.300 0.003 0.000 0.850 96 R HN -0.124 8.058 8.270 -0.010 0.083 0.433 97 E N -0.308 119.878 120.200 -0.024 0.000 2.038 97 E HA -0.336 nan 4.350 nan 0.000 0.195 97 E C 2.256 178.806 176.600 -0.085 0.000 1.000 97 E CA 2.861 59.240 56.400 -0.036 0.000 0.803 97 E CB -0.489 29.204 29.700 -0.012 0.000 0.750 97 E HN -0.288 8.063 8.360 -0.016 0.000 0.448 98 M N 0.026 119.548 119.600 -0.129 0.000 2.080 98 M HA -0.395 nan 4.480 nan 0.000 0.260 98 M C 2.106 178.304 176.300 -0.169 0.000 1.068 98 M CA 3.989 59.151 55.300 -0.230 0.000 1.109 98 M CB 0.032 32.483 32.600 -0.248 0.000 1.342 98 M HN -0.481 7.736 8.290 -0.121 0.000 0.405 99 L N -2.595 118.631 121.223 0.006 0.000 2.043 99 L HA -0.464 nan 4.340 nan 0.000 0.212 99 L C 2.070 178.987 176.870 0.078 0.000 1.075 99 L CA 2.796 57.715 54.840 0.132 0.000 0.752 99 L CB -0.493 41.614 42.059 0.080 0.000 0.891 99 L HN 0.207 8.430 8.230 -0.011 0.000 0.432 100 G N -3.204 105.600 108.800 0.007 0.000 2.450 100 G HA2 -0.319 nan 3.960 nan 0.000 0.220 100 G HA3 -0.319 nan 3.960 nan 0.000 0.220 100 G C 0.894 175.781 174.900 -0.021 0.000 1.130 100 G CA 2.155 47.254 45.100 -0.001 0.000 0.760 100 G HN 0.267 8.367 8.290 -0.010 0.185 0.557 101 L N 0.839 122.001 121.223 -0.102 0.000 2.131 101 L HA -0.239 nan 4.340 nan 0.000 0.206 101 L C 1.883 178.695 176.870 -0.098 0.000 1.087 101 L CA 2.238 56.992 54.840 -0.143 0.000 0.767 101 L CB -0.121 41.786 42.059 -0.252 0.000 0.917 101 L HN -0.718 7.289 8.230 -0.144 0.137 0.441 102 F N -0.647 119.294 119.950 -0.015 0.000 2.171 102 F HA -0.464 nan 4.527 nan 0.000 0.300 102 F C 2.445 178.247 175.800 0.005 0.000 1.090 102 F CA 4.037 62.031 58.000 -0.010 0.000 1.293 102 F CB -0.971 38.011 39.000 -0.030 0.000 1.013 102 F HN -0.297 7.899 8.300 -0.173 0.000 0.486 103 Q N -1.637 118.269 119.800 0.177 0.000 2.079 103 Q HA -0.391 nan 4.340 nan 0.000 0.200 103 Q C 2.505 178.554 176.000 0.082 0.000 0.974 103 Q CA 3.406 59.273 55.803 0.107 0.000 0.840 103 Q CB -0.348 28.435 28.738 0.076 0.000 0.898 103 Q HN -0.209 8.149 8.270 0.165 0.011 0.430 104 Q N -0.283 119.556 119.800 0.065 0.000 2.084 104 Q HA -0.347 nan 4.340 nan 0.000 0.202 104 Q C 2.387 178.444 176.000 0.095 0.000 0.978 104 Q CA 3.063 58.902 55.803 0.059 0.000 0.844 104 Q CB -0.089 28.666 28.738 0.029 0.000 0.898 104 Q HN -0.353 7.875 8.270 0.051 0.073 0.426 105 A N -0.917 121.972 122.820 0.114 0.000 1.877 105 A HA -0.337 nan 4.320 nan 0.000 0.216 105 A C 1.902 179.560 177.584 0.122 0.000 1.186 105 A CA 3.199 55.327 52.037 0.152 0.000 0.620 105 A CB -0.789 18.310 19.000 0.166 0.000 0.822 105 A HN 0.240 8.450 8.150 0.099 0.000 0.443 106 N N -4.038 114.726 118.700 0.108 0.000 2.244 106 N HA -0.244 nan 4.740 nan 0.000 0.183 106 N C 1.731 177.277 175.510 0.059 0.000 1.016 106 N CA 2.769 55.864 53.050 0.075 0.000 0.866 106 N CB 0.315 38.844 38.487 0.070 0.000 0.980 106 N HN -0.259 8.195 8.380 0.124 0.000 0.430 107 T N 0.943 115.536 114.554 0.066 0.000 2.814 107 T HA -0.109 nan 4.350 nan 0.000 0.254 107 T C 1.341 176.079 174.700 0.064 0.000 1.037 107 T CA 2.746 64.880 62.100 0.055 0.000 1.143 107 T CB 0.080 68.979 68.868 0.051 0.000 0.866 107 T HN -0.341 7.834 8.240 0.076 0.111 0.431 108 K N -0.397 120.058 120.400 0.092 0.000 2.026 108 K HA -0.158 nan 4.320 nan 0.000 0.208 108 K C -0.004 176.652 176.600 0.093 0.000 1.048 108 K CA 2.891 59.249 56.287 0.119 0.000 0.929 108 K CB 0.926 33.550 32.500 0.206 0.000 0.713 108 K HN -0.083 8.227 8.250 0.101 0.000 0.439 109 c N -1.442 117.203 118.600 0.074 0.000 3.188 109 c HA 0.520 nan 4.570 nan 0.000 0.230 109 c C -1.300 172.787 174.090 -0.005 0.000 1.239 109 c CA -2.516 53.814 56.329 0.001 0.000 1.494 109 c CB -1.650 40.814 42.510 -0.076 0.000 1.798 109 c HN 0.099 8.280 8.230 0.097 0.108 0.458 110 P HA -0.198 nan 4.420 nan 0.000 0.218 110 P C -0.104 177.186 177.300 -0.016 0.000 1.146 110 P CA 2.272 65.372 63.100 0.001 0.000 0.813 110 P CB 0.040 31.742 31.700 0.003 0.000 0.778 111 D N -1.491 118.888 120.400 -0.035 0.000 2.349 111 D HA 0.042 nan 4.640 nan 0.000 0.214 111 D C -1.145 175.113 176.300 -0.071 0.000 1.063 111 D CA 0.262 54.233 54.000 -0.049 0.000 0.847 111 D CB 0.261 41.029 40.800 -0.053 0.000 0.933 111 D HN 0.193 8.495 8.370 -0.040 0.044 0.513 112 A N 0.111 122.882 122.820 -0.082 0.000 2.388 112 A HA 0.278 nan 4.320 nan 0.000 0.257 112 A C -0.040 177.503 177.584 -0.069 0.000 1.095 112 A CA 0.006 51.976 52.037 -0.111 0.000 0.791 112 A CB 0.568 19.485 19.000 -0.139 0.000 1.029 112 A HN -0.400 7.541 8.150 -0.066 0.169 0.489 113 T N 4.143 118.643 114.554 -0.091 0.000 2.889 113 T HA 0.253 nan 4.350 nan 0.000 0.291 113 T C -0.854 173.840 174.700 -0.010 0.000 0.995 113 T CA 0.811 62.878 62.100 -0.054 0.000 1.092 113 T CB 0.679 69.495 68.868 -0.087 0.000 0.954 113 T HN 0.411 8.566 8.240 -0.141 0.000 0.506 114 L N 4.199 125.450 121.223 0.047 0.000 2.325 114 L HA 1.021 nan 4.340 nan 0.000 0.278 114 L C -1.480 175.486 176.870 0.159 0.000 1.023 114 L CA -1.044 53.871 54.840 0.124 0.000 0.811 114 L CB 1.583 43.736 42.059 0.157 0.000 1.249 114 L HN 0.121 8.375 8.230 0.040 0.000 0.431 115 I N -4.945 115.777 120.570 0.252 0.000 2.865 115 I HA 0.959 nan 4.170 nan 0.000 0.302 115 I C -2.252 174.126 176.117 0.435 0.000 1.140 115 I CA -1.933 59.562 61.300 0.326 0.000 1.021 115 I CB 3.901 42.092 38.000 0.319 0.000 1.233 115 I HN 0.293 8.674 8.210 0.285 0.000 0.427 116 A N 0.235 123.295 122.820 0.401 0.000 2.530 116 A HA 1.006 nan 4.320 nan 0.000 0.288 116 A C -2.160 175.618 177.584 0.324 0.000 1.172 116 A CA -1.790 50.400 52.037 0.255 0.000 0.733 116 A CB 3.597 22.727 19.000 0.218 0.000 1.320 116 A HN 0.490 8.866 8.150 0.377 0.000 0.419 117 G N -3.883 104.994 108.800 0.127 0.000 2.601 117 G HA2 0.626 nan 3.960 nan 0.000 0.291 117 G HA3 0.626 nan 3.960 nan 0.000 0.291 117 G C -2.703 172.155 174.900 -0.071 0.000 1.456 117 G CA 0.195 45.447 45.100 0.253 0.000 0.804 117 G HN -0.230 8.015 8.290 -0.076 0.000 0.499 118 G N -2.230 106.554 108.800 -0.027 0.000 2.673 118 G HA2 0.690 nan 3.960 nan 0.000 0.292 118 G HA3 0.690 nan 3.960 nan 0.000 0.292 118 G C -3.592 171.407 174.900 0.166 0.000 1.450 118 G CA 0.067 45.034 45.100 -0.222 0.000 0.837 118 G HN -0.130 8.249 8.290 0.149 0.000 0.505 119 Y N 2.594 122.877 120.300 -0.028 0.000 2.361 119 Y HA 0.701 nan 4.550 nan 0.000 0.337 119 Y C -1.208 174.749 175.900 0.094 0.000 0.965 119 Y CA -3.311 54.863 58.100 0.124 0.000 1.091 119 Y CB 2.740 41.289 38.460 0.150 0.000 1.182 119 Y HN -0.012 8.248 8.280 -0.033 0.000 0.450 120 S N 6.423 122.045 115.700 -0.130 0.000 4.139 120 S HA -0.561 nan 4.470 nan 0.000 0.603 120 S C 1.139 175.713 174.600 -0.043 0.000 1.897 120 S CA 2.790 60.891 58.200 -0.165 0.000 4.241 120 S CB -0.651 62.221 63.200 -0.546 0.000 0.221 120 S HN 0.789 9.207 8.310 0.180 0.000 0.488 121 Q N 3.588 123.353 119.800 -0.060 0.000 2.170 121 Q HA -0.235 nan 4.340 nan 0.000 0.203 121 Q C 1.982 177.982 176.000 -0.000 0.000 0.976 121 Q CA 2.763 58.568 55.803 0.002 0.000 0.858 121 Q CB -0.287 28.487 28.738 0.060 0.000 0.907 121 Q HN 0.590 8.799 8.270 -0.102 0.000 0.433 122 G N -2.225 106.575 108.800 -0.001 0.000 2.432 122 G HA2 -0.306 nan 3.960 nan 0.000 0.219 122 G HA3 -0.306 nan 3.960 nan 0.000 0.219 122 G C 0.262 175.085 174.900 -0.129 0.000 1.135 122 G CA 1.748 46.773 45.100 -0.126 0.000 0.767 122 G HN 0.057 8.359 8.290 0.018 -0.001 0.550 123 A N 2.177 124.987 122.820 -0.018 0.000 1.858 123 A HA -0.203 nan 4.320 nan 0.000 0.216 123 A C 1.807 179.435 177.584 0.073 0.000 1.190 123 A CA 2.920 54.970 52.037 0.021 0.000 0.617 123 A CB -0.829 18.260 19.000 0.148 0.000 0.827 123 A HN -0.646 7.277 8.150 0.014 0.236 0.443 124 A N -1.443 121.455 122.820 0.130 0.000 1.940 124 A HA -0.268 nan 4.320 nan 0.000 0.219 124 A C 1.785 179.377 177.584 0.014 0.000 1.176 124 A CA 2.862 54.975 52.037 0.127 0.000 0.631 124 A CB -0.709 18.314 19.000 0.038 0.000 0.814 124 A HN -0.500 7.712 8.150 0.102 0.000 0.446 125 L N -0.842 120.330 121.223 -0.086 0.000 2.017 125 L HA -0.354 nan 4.340 nan 0.000 0.208 125 L C 1.613 178.400 176.870 -0.138 0.000 1.073 125 L CA 2.707 57.440 54.840 -0.178 0.000 0.745 125 L CB -0.695 41.118 42.059 -0.409 0.000 0.894 125 L HN 0.009 8.105 8.230 -0.091 0.080 0.432 126 A N -1.723 121.013 122.820 -0.141 0.000 1.940 126 A HA -0.421 nan 4.320 nan 0.000 0.219 126 A C 1.884 179.423 177.584 -0.074 0.000 1.176 126 A CA 3.234 55.211 52.037 -0.100 0.000 0.631 126 A CB -1.090 17.836 19.000 -0.123 0.000 0.814 126 A HN 0.657 8.603 8.150 -0.154 0.112 0.446 127 A N -2.458 120.326 122.820 -0.060 0.000 1.930 127 A HA -0.240 nan 4.320 nan 0.000 0.217 127 A C 1.995 179.578 177.584 -0.002 0.000 1.175 127 A CA 2.713 54.736 52.037 -0.023 0.000 0.627 127 A CB -0.615 18.452 19.000 0.112 0.000 0.815 127 A HN -0.011 8.022 8.150 -0.045 0.090 0.443 128 A N -1.347 121.474 122.820 0.002 0.000 1.873 128 A HA -0.258 nan 4.320 nan 0.000 0.215 128 A C 2.152 179.729 177.584 -0.011 0.000 1.186 128 A CA 2.972 55.008 52.037 -0.003 0.000 0.616 128 A CB -0.694 18.300 19.000 -0.011 0.000 0.823 128 A HN 0.129 8.279 8.150 -0.001 0.000 0.442 129 S N -0.171 115.526 115.700 -0.006 0.000 2.359 129 S HA -0.343 nan 4.470 nan 0.000 0.224 129 S C 2.297 176.893 174.600 -0.007 0.000 1.035 129 S CA 4.209 62.435 58.200 0.045 0.000 1.018 129 S CB -0.203 63.086 63.200 0.149 0.000 0.876 129 S HN -0.170 8.128 8.310 -0.020 0.000 0.448 130 I N 0.872 121.390 120.570 -0.087 0.000 2.286 130 I HA -0.489 nan 4.170 nan 0.000 0.248 130 I C 1.355 177.378 176.117 -0.155 0.000 1.115 130 I CA 4.035 65.178 61.300 -0.262 0.000 1.392 130 I CB -0.233 37.521 38.000 -0.409 0.000 1.065 130 I HN -0.072 8.105 8.210 -0.055 0.000 0.418 131 E N 0.620 120.775 120.200 -0.076 0.000 2.077 131 E HA -0.386 nan 4.350 nan 0.000 0.193 131 E C 2.611 179.195 176.600 -0.028 0.000 0.989 131 E CA 3.453 59.835 56.400 -0.029 0.000 0.800 131 E CB -0.238 29.461 29.700 -0.001 0.000 0.746 131 E HN -0.409 7.908 8.360 -0.064 0.005 0.452 132 D N -1.054 119.330 120.400 -0.027 0.000 2.317 132 D HA -0.100 nan 4.640 nan 0.000 0.211 132 D C 0.701 176.986 176.300 -0.026 0.000 0.966 132 D CA 1.433 55.423 54.000 -0.016 0.000 0.876 132 D CB 0.201 40.999 40.800 -0.003 0.000 0.927 132 D HN -0.252 8.102 8.370 -0.026 0.000 0.519 133 L N 0.699 121.886 121.223 -0.060 0.000 2.540 133 L HA -0.225 nan 4.340 nan 0.000 0.276 133 L C -0.714 176.116 176.870 -0.067 0.000 1.212 133 L CA -0.087 54.699 54.840 -0.090 0.000 0.893 133 L CB 0.762 42.681 42.059 -0.234 0.000 1.138 133 L HN -0.644 7.367 8.230 -0.080 0.171 0.491 134 D N 5.277 125.650 120.400 -0.045 0.000 2.488 134 D HA -0.075 nan 4.640 nan 0.000 0.238 134 D C 1.122 177.398 176.300 -0.040 0.000 1.138 134 D CA 0.734 54.717 54.000 -0.029 0.000 0.873 134 D CB 1.076 41.867 40.800 -0.015 0.000 1.183 134 D HN 0.064 8.413 8.370 -0.035 0.000 0.458 135 S N 7.561 123.246 115.700 -0.025 0.000 2.390 135 S HA -0.433 nan 4.470 nan 0.000 0.234 135 S C 1.813 176.399 174.600 -0.022 0.000 1.063 135 S CA 3.858 62.046 58.200 -0.019 0.000 1.108 135 S CB -0.199 62.995 63.200 -0.009 0.000 0.975 135 S HN 0.530 8.830 8.310 -0.018 0.000 0.442 136 A N 0.528 123.337 122.820 -0.018 0.000 1.892 136 A HA -0.271 nan 4.320 nan 0.000 0.218 136 A C 2.355 179.926 177.584 -0.022 0.000 1.188 136 A CA 2.784 54.812 52.037 -0.015 0.000 0.631 136 A CB -0.814 18.181 19.000 -0.008 0.000 0.822 136 A HN -0.520 7.764 8.150 -0.015 -0.142 0.447 137 I N -2.334 118.214 120.570 -0.037 0.000 2.286 137 I HA -0.454 nan 4.170 nan 0.000 0.245 137 I C 2.230 178.282 176.117 -0.109 0.000 1.104 137 I CA 2.834 64.101 61.300 -0.054 0.000 1.397 137 I CB -0.261 37.708 38.000 -0.051 0.000 1.072 137 I HN -0.772 7.416 8.210 -0.036 0.000 0.417 138 R N 0.591 121.012 120.500 -0.132 0.000 2.091 138 R HA -0.423 nan 4.340 nan 0.000 0.238 138 R C 2.489 178.785 176.300 -0.008 0.000 1.136 138 R CA 3.806 59.823 56.100 -0.138 0.000 0.959 138 R CB -0.405 29.842 30.300 -0.088 0.000 0.856 138 R HN -0.119 8.086 8.270 -0.109 0.000 0.437 139 D N -1.267 119.135 120.400 0.003 0.000 2.265 139 D HA -0.165 nan 4.640 nan 0.000 0.208 139 D C 2.112 178.426 176.300 0.023 0.000 0.977 139 D CA 3.276 57.289 54.000 0.022 0.000 0.871 139 D CB -0.400 40.401 40.800 0.003 0.000 0.925 139 D HN 0.198 8.555 8.370 -0.016 0.004 0.485 140 K N -1.420 118.984 120.400 0.006 0.000 2.459 140 K HA -0.054 nan 4.320 nan 0.000 0.193 140 K C -0.187 176.433 176.600 0.034 0.000 1.030 140 K CA 0.409 56.703 56.287 0.012 0.000 1.026 140 K CB 0.591 33.095 32.500 0.006 0.000 0.809 140 K HN -0.166 7.898 8.250 -0.015 0.177 0.504 141 I N 1.049 121.649 120.570 0.050 0.000 2.311 141 I HA -0.123 nan 4.170 nan 0.000 0.297 141 I C 0.237 176.472 176.117 0.197 0.000 1.131 141 I CA -0.138 61.222 61.300 0.100 0.000 1.289 141 I CB -1.058 36.927 38.000 -0.024 0.000 1.446 141 I HN -0.124 7.918 8.210 0.038 0.191 0.524 142 A N 8.807 131.700 122.820 0.122 0.000 1.978 142 A HA -0.166 nan 4.320 nan 0.000 0.220 142 A C -0.833 176.811 177.584 0.099 0.000 1.170 142 A CA 2.458 54.538 52.037 0.072 0.000 0.636 142 A CB 0.258 19.266 19.000 0.014 0.000 0.810 142 A HN 0.587 8.794 8.150 0.094 0.000 0.448 143 G N -6.953 101.975 108.800 0.212 0.000 2.616 143 G HA2 0.171 nan 3.960 nan 0.000 0.294 143 G HA3 0.171 nan 3.960 nan 0.000 0.294 143 G C -2.790 172.356 174.900 0.410 0.000 1.489 143 G CA -0.180 45.100 45.100 0.300 0.000 0.836 143 G HN -0.866 7.541 8.290 0.226 0.019 0.527 144 T N 2.492 117.348 114.554 0.503 0.000 2.921 144 T HA 0.766 nan 4.350 nan 0.000 0.297 144 T C -1.463 173.381 174.700 0.241 0.000 1.013 144 T CA -0.326 61.968 62.100 0.324 0.000 0.990 144 T CB 2.743 71.693 68.868 0.137 0.000 1.023 144 T HN 0.401 9.012 8.240 0.619 0.000 0.447 145 V N 0.998 121.022 119.914 0.184 0.000 2.513 145 V HA 1.091 nan 4.120 nan 0.000 0.299 145 V C -2.004 173.981 176.094 -0.182 0.000 1.035 145 V CA -2.799 59.486 62.300 -0.025 0.000 0.889 145 V CB 1.109 32.953 31.823 0.034 0.000 0.988 145 V HN 0.369 8.726 8.190 0.278 0.000 0.440 146 L N 3.241 124.261 121.223 -0.339 0.000 2.376 146 L HA 0.775 nan 4.340 nan 0.000 0.275 146 L C -1.147 175.551 176.870 -0.285 0.000 0.987 146 L CA -1.144 53.519 54.840 -0.295 0.000 0.828 146 L CB 2.458 44.259 42.059 -0.430 0.000 1.249 146 L HN 0.558 8.577 8.230 -0.352 0.000 0.409 147 F N 0.985 120.954 119.950 0.031 0.000 2.421 147 F HA 0.545 nan 4.527 nan 0.000 0.337 147 F C 0.793 176.494 175.800 -0.165 0.000 1.105 147 F CA -1.489 56.364 58.000 -0.245 0.000 1.049 147 F CB 1.053 39.761 39.000 -0.487 0.000 1.139 147 F HN 0.791 9.242 8.300 0.251 0.000 0.479 148 G N 2.865 111.570 108.800 -0.159 0.000 2.393 148 G HA2 -0.549 nan 3.960 nan 0.000 0.299 148 G HA3 -0.549 nan 3.960 nan 0.000 0.299 148 G C -0.987 174.126 174.900 0.355 0.000 0.990 148 G CA 0.706 45.985 45.100 0.299 0.000 1.118 148 G HN 0.588 8.615 8.290 -0.438 0.000 0.513 149 Y N 1.251 121.619 120.300 0.115 0.000 2.784 149 Y HA -0.180 nan 4.550 nan 0.000 0.355 149 Y C 0.358 176.288 175.900 0.049 0.000 1.198 149 Y CA -2.229 55.906 58.100 0.059 0.000 1.588 149 Y CB -0.250 38.224 38.460 0.022 0.000 1.220 149 Y HN -0.585 7.899 8.280 0.340 0.000 0.517 150 T N 4.139 118.721 114.554 0.047 0.000 2.977 150 T HA -0.230 nan 4.350 nan 0.000 0.271 150 T C 0.118 174.652 174.700 -0.276 0.000 1.105 150 T CA 1.952 63.987 62.100 -0.108 0.000 1.116 150 T CB -0.466 68.345 68.868 -0.095 0.000 0.878 150 T HN 0.039 8.376 8.240 0.161 0.000 0.509 151 K N -2.050 118.001 120.400 -0.581 0.000 2.498 151 K HA 0.235 nan 4.320 nan 0.000 0.207 151 K C -0.107 175.952 176.600 -0.900 0.000 1.033 151 K CA -1.331 54.581 56.287 -0.625 0.000 1.138 151 K CB -0.926 31.308 32.500 -0.443 0.000 0.860 151 K HN -0.369 7.405 8.250 -0.720 0.043 0.490 152 N N 1.700 119.858 118.700 -0.902 0.000 2.069 152 N HA -0.329 nan 4.740 nan 0.000 0.191 152 N C 1.041 176.429 175.510 -0.203 0.000 1.031 152 N CA 4.110 56.865 53.050 -0.491 0.000 0.852 152 N CB -0.008 38.417 38.487 -0.103 0.000 1.018 152 N HN -0.251 7.547 8.380 -0.693 0.166 0.423 153 L N -0.928 120.200 121.223 -0.159 0.000 2.005 153 L HA -0.342 nan 4.340 nan 0.000 0.207 153 L C 1.347 178.165 176.870 -0.086 0.000 1.072 153 L CA 3.882 58.671 54.840 -0.086 0.000 0.744 153 L CB -0.351 41.669 42.059 -0.065 0.000 0.895 153 L HN 0.075 8.195 8.230 -0.184 0.000 0.433 154 Q N -1.650 118.079 119.800 -0.119 0.000 2.096 154 Q HA -0.379 nan 4.340 nan 0.000 0.204 154 Q C 1.670 177.631 176.000 -0.066 0.000 0.982 154 Q CA 3.130 58.879 55.803 -0.089 0.000 0.850 154 Q CB -0.473 28.204 28.738 -0.101 0.000 0.901 154 Q HN 0.164 8.339 8.270 -0.158 0.000 0.422 155 N N -3.774 114.874 118.700 -0.087 0.000 2.270 155 N HA 0.137 nan 4.740 nan 0.000 0.198 155 N C -1.430 174.097 175.510 0.029 0.000 1.117 155 N CA -0.316 52.730 53.050 -0.007 0.000 0.845 155 N CB 0.397 38.918 38.487 0.056 0.000 0.980 155 N HN -0.051 8.211 8.380 -0.170 0.016 0.486 156 R N -4.039 116.461 120.500 0.000 0.000 3.525 156 R HA -0.411 nan 4.340 nan 0.000 0.276 156 R C 0.360 176.691 176.300 0.051 0.000 1.116 156 R CA 0.383 56.493 56.100 0.017 0.000 0.745 156 R CB -3.272 27.038 30.300 0.017 0.000 1.185 156 R HN 0.093 8.142 8.270 -0.033 0.201 0.454 157 G N -3.879 104.979 108.800 0.096 0.000 2.155 157 G HA2 -0.456 nan 3.960 nan 0.000 0.257 157 G HA3 -0.456 nan 3.960 nan 0.000 0.257 157 G C -1.021 173.974 174.900 0.159 0.000 0.983 157 G CA 0.609 45.802 45.100 0.154 0.000 0.676 157 G HN 0.629 8.855 8.290 0.064 0.102 0.528 158 R N -2.965 117.648 120.500 0.187 0.000 2.939 158 R HA 0.498 nan 4.340 nan 0.000 0.254 158 R C -1.801 174.609 176.300 0.184 0.000 1.123 158 R CA -3.050 53.128 56.100 0.130 0.000 1.020 158 R CB 2.959 33.310 30.300 0.085 0.000 1.206 158 R HN -0.629 7.719 8.270 0.198 0.041 0.491 159 I N 0.958 121.608 120.570 0.134 0.000 2.362 159 I HA 0.384 nan 4.170 nan 0.000 0.289 159 I C -2.030 174.163 176.117 0.128 0.000 0.994 159 I CA -3.503 57.875 61.300 0.129 0.000 1.158 159 I CB 1.763 39.828 38.000 0.109 0.000 1.315 159 I HN 0.481 8.767 8.210 0.127 0.000 0.451 160 P HA -0.113 nan 4.420 nan 0.000 0.265 160 P C -1.429 175.915 177.300 0.073 0.000 1.193 160 P CA 1.062 64.204 63.100 0.071 0.000 0.765 160 P CB 0.151 31.881 31.700 0.051 0.000 0.823 161 N N -4.325 114.414 118.700 0.065 0.000 2.936 161 N HA -0.437 nan 4.740 nan 0.000 0.236 161 N C -1.922 173.662 175.510 0.123 0.000 0.930 161 N CA 1.513 54.602 53.050 0.064 0.000 0.966 161 N CB -1.179 37.332 38.487 0.040 0.000 1.090 161 N HN 0.290 8.702 8.380 0.053 0.000 0.592 162 Y N 1.565 121.850 120.300 -0.025 0.000 2.364 162 Y HA 0.298 nan 4.550 nan 0.000 0.340 162 Y C -2.413 173.477 175.900 -0.016 0.000 0.975 162 Y CA -3.170 54.911 58.100 -0.031 0.000 1.089 162 Y CB 1.961 40.398 38.460 -0.040 0.000 1.192 162 Y HN -0.551 7.766 8.280 0.186 0.074 0.454 163 P HA -0.057 nan 4.420 nan 0.000 0.267 163 P C -0.514 176.615 177.300 -0.285 0.000 1.200 163 P CA -0.029 62.895 63.100 -0.292 0.000 0.772 163 P CB 0.949 32.466 31.700 -0.305 0.000 0.855 164 A N 3.280 126.018 122.820 -0.136 0.000 1.930 164 A HA -0.212 nan 4.320 nan 0.000 0.217 164 A C 1.880 179.423 177.584 -0.068 0.000 1.175 164 A CA 2.749 54.737 52.037 -0.081 0.000 0.627 164 A CB -0.609 18.363 19.000 -0.046 0.000 0.815 164 A HN 0.419 8.506 8.150 -0.105 0.000 0.443 165 D N -4.515 115.842 120.400 -0.072 0.000 2.309 165 D HA -0.254 nan 4.640 nan 0.000 0.212 165 D C 0.953 177.281 176.300 0.047 0.000 0.968 165 D CA 2.364 56.356 54.000 -0.014 0.000 0.882 165 D CB -0.971 39.810 40.800 -0.033 0.000 0.918 165 D HN 0.509 8.821 8.370 -0.096 0.000 0.503 166 R N -3.175 117.290 120.500 -0.058 0.000 2.362 166 R HA 0.219 nan 4.340 nan 0.000 0.227 166 R C -0.783 175.678 176.300 0.269 0.000 0.905 166 R CA -0.248 55.865 56.100 0.023 0.000 1.067 166 R CB 1.090 31.189 30.300 -0.335 0.000 1.078 166 R HN -0.763 7.338 8.270 -0.194 0.052 0.516 167 T N 1.274 115.905 114.554 0.127 0.000 2.829 167 T HA 0.505 nan 4.350 nan 0.000 0.282 167 T C -1.230 173.365 174.700 -0.175 0.000 0.990 167 T CA -0.291 61.860 62.100 0.086 0.000 1.028 167 T CB 0.730 69.622 68.868 0.041 0.000 0.951 167 T HN -0.525 7.547 8.240 0.023 0.183 0.460 168 K N 7.089 127.256 120.400 -0.388 0.000 2.578 168 K HA 0.390 nan 4.320 nan 0.000 0.250 168 K C -2.195 174.033 176.600 -0.620 0.000 0.955 168 K CA -0.842 55.003 56.287 -0.737 0.000 0.825 168 K CB 3.273 34.904 32.500 -1.448 0.000 1.151 168 K HN 0.480 8.589 8.250 -0.235 0.000 0.432 169 V N 5.615 125.200 119.914 -0.549 0.000 2.427 169 V HA 0.586 nan 4.120 nan 0.000 0.286 169 V C -0.422 175.372 176.094 -0.501 0.000 1.034 169 V CA -1.095 60.963 62.300 -0.402 0.000 0.893 169 V CB 0.575 32.306 31.823 -0.153 0.000 0.982 169 V HN 0.310 8.208 8.190 -0.487 0.000 0.452 170 F N 7.083 126.937 119.950 -0.161 0.000 2.308 170 F HA 0.279 nan 4.527 nan 0.000 0.370 170 F C -1.572 174.333 175.800 0.176 0.000 1.100 170 F CA -1.507 56.509 58.000 0.026 0.000 1.108 170 F CB 1.076 40.110 39.000 0.056 0.000 1.293 170 F HN 1.076 9.201 8.300 -0.107 0.110 0.478 171 c N 5.586 124.399 118.600 0.355 0.000 2.437 171 c HA 0.250 nan 4.570 nan 0.000 0.307 171 c C -0.777 173.529 174.090 0.360 0.000 1.093 171 c CA -1.626 54.937 56.329 0.391 0.000 1.463 171 c CB 0.116 42.767 42.510 0.235 0.000 1.926 171 c HN 0.576 8.945 8.230 0.231 0.000 0.420 172 N N 5.468 124.430 118.700 0.437 0.000 2.416 172 N HA 0.023 nan 4.740 nan 0.000 0.246 172 N C -0.390 175.209 175.510 0.148 0.000 1.260 172 N CA 0.702 53.875 53.050 0.204 0.000 0.897 172 N CB 0.834 39.328 38.487 0.012 0.000 1.110 172 N HN 0.167 8.966 8.380 0.697 0.000 0.439 173 T N 2.924 117.535 114.554 0.095 0.000 2.853 173 T HA -0.126 nan 4.350 nan 0.000 0.298 173 T C 0.776 175.515 174.700 0.065 0.000 0.978 173 T CA 2.314 64.458 62.100 0.073 0.000 1.152 173 T CB 0.000 68.900 68.868 0.052 0.000 0.914 173 T HN 0.203 8.492 8.240 0.083 0.000 0.539 174 G N 7.688 116.528 108.800 0.067 0.000 2.194 174 G HA2 -0.340 nan 3.960 nan 0.000 0.236 174 G HA3 -0.340 nan 3.960 nan 0.000 0.236 174 G C -1.146 173.803 174.900 0.082 0.000 0.987 174 G CA -0.307 44.829 45.100 0.060 0.000 0.635 174 G HN 0.369 8.700 8.290 0.068 0.000 0.520 175 D N 2.443 122.918 120.400 0.124 0.000 2.383 175 D HA 0.114 nan 4.640 nan 0.000 0.245 175 D C 1.085 177.459 176.300 0.123 0.000 1.263 175 D CA -1.083 53.026 54.000 0.182 0.000 0.936 175 D CB -0.486 40.517 40.800 0.338 0.000 1.053 175 D HN -0.298 7.982 8.370 0.131 0.168 0.507 176 L N 5.235 126.496 121.223 0.064 0.000 2.263 176 L HA -0.399 nan 4.340 nan 0.000 0.216 176 L C 1.403 178.269 176.870 -0.007 0.000 1.111 176 L CA 2.479 57.332 54.840 0.021 0.000 0.773 176 L CB -0.405 41.656 42.059 0.002 0.000 0.906 176 L HN -0.115 8.154 8.230 0.065 0.000 0.439 177 V N -5.618 114.279 119.914 -0.028 0.000 2.970 177 V HA -0.144 nan 4.120 nan 0.000 0.260 177 V C 1.802 177.887 176.094 -0.015 0.000 1.100 177 V CA 2.477 64.739 62.300 -0.063 0.000 1.122 177 V CB -1.350 30.386 31.823 -0.144 0.000 0.721 177 V HN -0.448 7.907 8.190 -0.023 -0.179 0.483 178 c N 0.010 118.642 118.600 0.053 0.000 2.514 178 c HA 0.005 nan 4.570 nan 0.000 0.271 178 c C 0.985 175.081 174.090 0.010 0.000 1.399 178 c CA 2.106 58.468 56.329 0.055 0.000 1.765 178 c CB -1.310 41.281 42.510 0.135 0.000 1.893 178 c HN 0.230 8.365 8.230 0.090 0.149 0.531 179 T N -4.353 110.204 114.554 0.005 0.000 3.266 179 T HA 0.289 nan 4.350 nan 0.000 0.278 179 T C 0.593 175.281 174.700 -0.021 0.000 1.010 179 T CA -1.041 61.056 62.100 -0.004 0.000 0.909 179 T CB -0.786 68.089 68.868 0.012 0.000 1.122 179 T HN -0.470 7.607 8.240 0.010 0.170 0.536 180 G N 0.725 109.499 108.800 -0.043 0.000 2.131 180 G HA2 -0.335 nan 3.960 nan 0.000 0.223 180 G HA3 -0.335 nan 3.960 nan 0.000 0.223 180 G C -0.663 174.214 174.900 -0.038 0.000 0.990 180 G CA 0.084 45.157 45.100 -0.046 0.000 0.671 180 G HN -0.382 7.817 8.290 -0.056 0.057 0.521 181 S N 0.595 116.271 115.700 -0.041 0.000 2.648 181 S HA 0.283 nan 4.470 nan 0.000 0.305 181 S C -0.719 173.838 174.600 -0.071 0.000 1.094 181 S CA -1.265 56.915 58.200 -0.034 0.000 0.983 181 S CB 2.705 65.896 63.200 -0.015 0.000 1.101 181 S HN -0.251 8.032 8.310 -0.044 0.000 0.514 182 L N 1.475 122.663 121.223 -0.059 0.000 2.999 182 L HA 0.157 nan 4.340 nan 0.000 0.263 182 L C -1.532 175.303 176.870 -0.059 0.000 1.320 182 L CA -0.053 54.710 54.840 -0.128 0.000 0.913 182 L CB -0.026 41.900 42.059 -0.222 0.000 1.296 182 L HN 0.127 8.354 8.230 -0.006 0.000 0.546 183 I N 0.169 120.700 120.570 -0.065 0.000 2.730 183 I HA 0.149 nan 4.170 nan 0.000 0.298 183 I C -0.792 175.275 176.117 -0.083 0.000 1.089 183 I CA -1.863 59.418 61.300 -0.033 0.000 1.041 183 I CB 3.528 41.529 38.000 0.002 0.000 1.235 183 I HN -0.643 7.450 8.210 -0.087 0.065 0.423 184 V N 4.819 124.701 119.914 -0.053 0.000 2.398 184 V HA 0.272 nan 4.120 nan 0.000 0.286 184 V C -1.234 174.881 176.094 0.034 0.000 1.026 184 V CA -0.907 61.368 62.300 -0.042 0.000 0.868 184 V CB 1.593 33.421 31.823 0.009 0.000 0.982 184 V HN 0.194 8.375 8.190 -0.016 0.000 0.443 185 A N 6.854 129.713 122.820 0.066 0.000 2.346 185 A HA 0.415 nan 4.320 nan 0.000 0.313 185 A C -0.123 177.521 177.584 0.099 0.000 1.140 185 A CA -1.232 50.847 52.037 0.070 0.000 0.826 185 A CB 1.848 20.881 19.000 0.055 0.000 1.332 185 A HN 0.030 8.228 8.150 0.080 0.000 0.457 186 A N -0.668 122.192 122.820 0.067 0.000 1.940 186 A HA -0.212 nan 4.320 nan 0.000 0.221 186 A C -0.490 177.120 177.584 0.043 0.000 1.190 186 A CA 4.127 56.195 52.037 0.053 0.000 0.647 186 A CB -2.397 16.618 19.000 0.026 0.000 0.821 186 A HN 0.721 8.902 8.150 0.051 0.000 0.457 187 P HA -0.210 nan 4.420 nan 0.000 0.221 187 P C 1.317 178.601 177.300 -0.026 0.000 1.145 187 P CA 2.430 65.520 63.100 -0.017 0.000 0.795 187 P CB -0.280 31.437 31.700 0.029 0.000 0.775 188 H N -1.225 117.877 119.070 0.054 0.000 2.495 188 H HA -0.120 nan 4.556 nan 0.000 0.287 188 H C 0.656 176.160 175.328 0.292 0.000 1.033 188 H CA 2.365 58.560 56.048 0.245 0.000 1.307 188 H CB 0.360 30.263 29.762 0.236 0.000 1.401 188 H HN -0.156 8.117 8.280 0.246 0.154 0.555 189 L N -2.992 118.292 121.223 0.102 0.000 2.872 189 L HA 0.148 nan 4.340 nan 0.000 0.245 189 L C -0.612 176.201 176.870 -0.094 0.000 1.211 189 L CA -1.347 53.527 54.840 0.057 0.000 1.013 189 L CB -1.386 40.729 42.059 0.093 0.000 1.326 189 L HN -0.576 7.570 8.230 0.099 0.143 0.525 190 A N -1.200 121.450 122.820 -0.284 0.000 2.855 190 A HA 0.305 nan 4.320 nan 0.000 0.301 190 A C -0.485 176.825 177.584 -0.458 0.000 1.076 190 A CA 0.250 52.101 52.037 -0.311 0.000 1.004 190 A CB 0.139 18.990 19.000 -0.249 0.000 1.152 190 A HN -0.882 6.927 8.150 -0.428 0.084 0.531 191 Y N -2.814 117.378 120.300 -0.180 0.000 2.458 191 Y HA 0.043 nan 4.550 nan 0.000 0.256 191 Y C 1.322 177.008 175.900 -0.358 0.000 1.159 191 Y CA -0.426 57.520 58.100 -0.255 0.000 1.261 191 Y CB 0.164 38.386 38.460 -0.397 0.000 1.119 191 Y HN -0.176 7.907 8.280 -0.229 0.060 0.524 192 G N 1.032 109.715 108.800 -0.195 0.000 2.553 192 G HA2 -0.331 nan 3.960 nan 0.000 0.218 192 G HA3 -0.331 nan 3.960 nan 0.000 0.218 192 G C -1.073 173.730 174.900 -0.162 0.000 1.195 192 G CA 2.688 47.670 45.100 -0.196 0.000 0.779 192 G HN 0.664 8.792 8.290 -0.183 0.052 0.577 193 P HA -0.110 nan 4.420 nan 0.000 0.218 193 P C 0.970 178.218 177.300 -0.085 0.000 1.148 193 P CA 2.436 65.489 63.100 -0.079 0.000 0.822 193 P CB -0.456 31.216 31.700 -0.048 0.000 0.784 194 D N -0.675 119.661 120.400 -0.106 0.000 2.117 194 D HA -0.232 nan 4.640 nan 0.000 0.198 194 D C 1.878 178.061 176.300 -0.195 0.000 0.982 194 D CA 3.250 57.132 54.000 -0.198 0.000 0.828 194 D CB -0.762 39.867 40.800 -0.286 0.000 0.967 194 D HN -0.698 7.509 8.370 -0.089 0.110 0.464 195 A N -0.966 121.709 122.820 -0.241 0.000 1.969 195 A HA -0.189 nan 4.320 nan 0.000 0.218 195 A C 1.148 178.657 177.584 -0.126 0.000 1.169 195 A CA 2.429 54.330 52.037 -0.228 0.000 0.635 195 A CB -0.409 18.302 19.000 -0.482 0.000 0.810 195 A HN -0.169 7.793 8.150 -0.313 0.000 0.445 196 R N -3.371 117.057 120.500 -0.121 0.000 2.200 196 R HA -0.069 nan 4.340 nan 0.000 0.208 196 R C 0.893 177.164 176.300 -0.049 0.000 1.033 196 R CA 1.517 57.568 56.100 -0.082 0.000 1.000 196 R CB 0.589 30.843 30.300 -0.077 0.000 0.906 196 R HN -0.393 7.687 8.270 -0.140 0.105 0.462 197 G N -1.707 107.072 108.800 -0.036 0.000 2.446 197 G HA2 0.437 nan 3.960 nan 0.000 0.202 197 G HA3 0.437 nan 3.960 nan 0.000 0.202 197 G C -2.170 172.756 174.900 0.042 0.000 1.842 197 G CA 0.304 45.404 45.100 0.000 0.000 0.703 197 G HN -0.294 7.860 8.290 -0.056 0.103 0.731 198 P HA -0.276 nan 4.420 nan 0.000 0.216 198 P C 1.126 178.595 177.300 0.281 0.000 1.154 198 P CA 2.829 66.046 63.100 0.196 0.000 0.865 198 P CB -0.159 31.716 31.700 0.292 0.000 0.789 199 A N -3.155 119.744 122.820 0.132 0.000 1.845 199 A HA -0.095 nan 4.320 nan 0.000 0.215 199 A C -1.068 176.659 177.584 0.239 0.000 1.195 199 A CA 4.624 56.794 52.037 0.223 0.000 0.616 199 A CB -2.618 16.473 19.000 0.151 0.000 0.832 199 A HN 0.306 8.430 8.150 -0.043 0.000 0.443 200 P HA -0.223 nan 4.420 nan 0.000 0.218 200 P C 1.699 179.046 177.300 0.079 0.000 1.149 200 P CA 2.620 65.751 63.100 0.052 0.000 0.817 200 P CB -0.589 31.096 31.700 -0.025 0.000 0.785 201 E N -0.862 119.404 120.200 0.109 0.000 2.051 201 E HA -0.341 nan 4.350 nan 0.000 0.192 201 E C 2.103 178.794 176.600 0.153 0.000 0.991 201 E CA 3.255 59.715 56.400 0.101 0.000 0.799 201 E CB -0.185 29.582 29.700 0.111 0.000 0.748 201 E HN -0.516 7.895 8.360 0.114 0.017 0.449 202 F N 0.676 120.678 119.950 0.087 0.000 2.134 202 F HA -0.329 nan 4.527 nan 0.000 0.299 202 F C 1.414 177.263 175.800 0.081 0.000 1.097 202 F CA 3.479 61.531 58.000 0.086 0.000 1.264 202 F CB 0.204 39.275 39.000 0.118 0.000 1.001 202 F HN -0.349 8.185 8.300 0.391 0.000 0.479 203 L N -1.122 120.191 121.223 0.149 0.000 2.056 203 L HA -0.458 nan 4.340 nan 0.000 0.207 203 L C 2.108 178.983 176.870 0.009 0.000 1.078 203 L CA 3.487 58.351 54.840 0.040 0.000 0.749 203 L CB -0.245 41.879 42.059 0.109 0.000 0.901 203 L HN -0.331 8.010 8.230 0.303 0.071 0.433 204 I N -1.273 119.325 120.570 0.046 0.000 2.286 204 I HA -0.620 nan 4.170 nan 0.000 0.248 204 I C 1.723 177.858 176.117 0.031 0.000 1.115 204 I CA 4.466 65.814 61.300 0.080 0.000 1.392 204 I CB -0.396 37.580 38.000 -0.040 0.000 1.065 204 I HN 0.467 8.600 8.210 0.048 0.106 0.418 205 E N 0.477 120.649 120.200 -0.046 0.000 2.051 205 E HA -0.432 nan 4.350 nan 0.000 0.192 205 E C 2.480 179.006 176.600 -0.125 0.000 0.991 205 E CA 3.721 60.073 56.400 -0.080 0.000 0.799 205 E CB -0.189 29.455 29.700 -0.093 0.000 0.748 205 E HN -0.121 8.206 8.360 -0.042 0.008 0.449 206 K N -1.385 118.869 120.400 -0.242 0.000 2.057 206 K HA -0.217 nan 4.320 nan 0.000 0.206 206 K C 2.615 179.158 176.600 -0.094 0.000 1.050 206 K CA 2.339 58.491 56.287 -0.226 0.000 0.935 206 K CB -0.377 31.902 32.500 -0.368 0.000 0.715 206 K HN -0.418 7.624 8.250 -0.347 0.000 0.439 207 V N 0.589 120.481 119.914 -0.036 0.000 2.261 207 V HA -0.453 nan 4.120 nan 0.000 0.246 207 V C 2.035 178.143 176.094 0.023 0.000 1.047 207 V CA 4.755 67.056 62.300 0.002 0.000 1.015 207 V CB -0.821 31.032 31.823 0.049 0.000 0.642 207 V HN 0.060 8.229 8.190 -0.035 0.000 0.446 208 R N -1.158 119.383 120.500 0.069 0.000 2.096 208 R HA -0.478 nan 4.340 nan 0.000 0.240 208 R C 2.269 178.574 176.300 0.008 0.000 1.139 208 R CA 3.579 59.712 56.100 0.056 0.000 0.952 208 R CB -0.220 30.106 30.300 0.044 0.000 0.854 208 R HN 0.130 8.458 8.270 0.096 0.000 0.436 209 A N -1.585 121.224 122.820 -0.018 0.000 1.908 209 A HA -0.221 nan 4.320 nan 0.000 0.218 209 A C 2.066 179.633 177.584 -0.028 0.000 1.181 209 A CA 2.889 54.908 52.037 -0.030 0.000 0.627 209 A CB -0.348 18.621 19.000 -0.051 0.000 0.818 209 A HN -0.283 7.784 8.150 -0.028 0.065 0.445 210 V N -5.124 114.771 119.914 -0.031 0.000 2.488 210 V HA -0.179 nan 4.120 nan 0.000 0.246 210 V C 1.853 177.932 176.094 -0.025 0.000 1.046 210 V CA 2.039 64.321 62.300 -0.030 0.000 1.053 210 V CB -0.064 31.740 31.823 -0.032 0.000 0.679 210 V HN -0.158 7.929 8.190 -0.035 0.082 0.458 211 R N -1.499 118.987 120.500 -0.023 0.000 2.299 211 R HA 0.072 nan 4.340 nan 0.000 0.197 211 R C 1.943 178.237 176.300 -0.011 0.000 0.971 211 R CA 0.507 56.593 56.100 -0.022 0.000 1.030 211 R CB 0.247 30.530 30.300 -0.027 0.000 0.932 211 R HN 0.390 8.648 8.270 -0.020 0.000 0.477 212 G N -0.700 108.095 108.800 -0.008 0.000 2.640 212 G HA2 -0.404 nan 3.960 nan 0.000 0.226 212 G HA3 -0.404 nan 3.960 nan 0.000 0.226 212 G C -0.705 174.198 174.900 0.004 0.000 1.222 212 G CA 0.188 45.285 45.100 -0.005 0.000 0.729 212 G HN 0.065 8.160 8.290 -0.011 0.188 0.516 213 S N 0.000 115.708 115.700 0.014 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.219 58.200 0.032 0.000 1.107 213 S CB 0.000 63.216 63.200 0.027 0.000 0.593 213 S HN 0.000 8.199 8.310 0.009 0.116 0.517