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 1cua_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcKTGDL 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 0.000 176.303 176.300 0.004 0.000 0.893 17 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 17 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 18 T N -1.858 112.699 114.554 0.006 0.000 3.118 18 T HA 0.026 nan 4.350 nan 0.000 0.260 18 T C -0.840 173.876 174.700 0.026 0.000 1.139 18 T CA 1.222 63.331 62.100 0.016 0.000 1.085 18 T CB 0.203 69.080 68.868 0.015 0.000 0.934 18 T HN 0.045 8.287 8.240 0.003 0.000 0.518 19 T N 3.350 117.914 114.554 0.017 0.000 2.840 19 T HA 0.155 nan 4.350 nan 0.000 0.287 19 T C -1.240 173.467 174.700 0.011 0.000 0.991 19 T CA -0.154 61.956 62.100 0.016 0.000 0.964 19 T CB 1.250 70.120 68.868 0.004 0.000 0.954 19 T HN -0.399 7.798 8.240 0.011 0.049 0.438 20 R N 4.894 125.404 120.500 0.017 0.000 2.538 20 R HA 0.246 nan 4.340 nan 0.000 0.292 20 R C -1.744 174.549 176.300 -0.011 0.000 1.008 20 R CA -1.362 54.744 56.100 0.009 0.000 0.896 20 R CB 2.953 33.278 30.300 0.041 0.000 1.187 20 R HN 0.222 8.508 8.270 0.026 0.000 0.440 21 D N 5.401 125.771 120.400 -0.050 0.000 2.957 21 D HA 0.239 nan 4.640 nan 0.000 0.352 21 D C -0.188 176.012 176.300 -0.165 0.000 1.352 21 D CA -0.137 53.812 54.000 -0.084 0.000 0.831 21 D CB 1.288 42.041 40.800 -0.078 0.000 1.147 21 D HN 0.487 8.824 8.370 -0.057 0.000 0.467 22 D N 1.744 122.037 120.400 -0.178 0.000 2.149 22 D HA -0.267 nan 4.640 nan 0.000 0.198 22 D C 1.803 177.666 176.300 -0.730 0.000 0.990 22 D CA 3.748 57.500 54.000 -0.414 0.000 0.839 22 D CB -0.239 40.413 40.800 -0.247 0.000 0.948 22 D HN 0.025 8.343 8.370 -0.087 0.000 0.460 23 L N -1.198 119.827 121.223 -0.331 0.000 2.027 23 L HA -0.239 nan 4.340 nan 0.000 0.206 23 L C 1.213 177.921 176.870 -0.271 0.000 1.074 23 L CA 3.382 58.093 54.840 -0.216 0.000 0.745 23 L CB -0.209 41.878 42.059 0.046 0.000 0.898 23 L HN -0.275 7.848 8.230 -0.151 0.016 0.433 24 I N -2.168 118.285 120.570 -0.195 0.000 2.226 24 I HA -0.504 nan 4.170 nan 0.000 0.245 24 I C 1.783 177.787 176.117 -0.189 0.000 1.100 24 I CA 3.441 64.654 61.300 -0.145 0.000 1.374 24 I CB -0.245 37.694 38.000 -0.101 0.000 1.057 24 I HN -0.406 7.703 8.210 -0.168 0.000 0.413 25 N N -2.242 116.300 118.700 -0.263 0.000 2.416 25 N HA -0.055 nan 4.740 nan 0.000 0.177 25 N C 1.007 176.312 175.510 -0.341 0.000 1.036 25 N CA 0.436 53.337 53.050 -0.250 0.000 0.901 25 N CB 0.004 38.355 38.487 -0.227 0.000 0.976 25 N HN -0.135 8.070 8.380 -0.291 0.000 0.444 26 G N 0.756 109.169 108.800 -0.645 0.000 2.414 26 G HA2 -0.145 nan 3.960 nan 0.000 0.236 26 G HA3 -0.145 nan 3.960 nan 0.000 0.236 26 G C -2.068 172.695 174.900 -0.229 0.000 1.293 26 G CA -0.086 44.483 45.100 -0.885 0.000 0.869 26 G HN -0.478 7.145 8.290 -0.736 0.226 0.556 27 N N 1.321 120.061 118.700 0.067 0.000 2.422 27 N HA -0.024 nan 4.740 nan 0.000 0.264 27 N C 0.698 176.392 175.510 0.307 0.000 1.063 27 N CA 0.657 53.806 53.050 0.165 0.000 0.959 27 N CB 1.167 39.733 38.487 0.132 0.000 1.087 27 N HN 0.065 8.512 8.380 0.110 0.000 0.483 28 S N 6.463 122.288 115.700 0.209 0.000 2.419 28 S HA -0.275 nan 4.470 nan 0.000 0.235 28 S C 1.058 175.732 174.600 0.123 0.000 1.019 28 S CA 2.670 60.981 58.200 0.185 0.000 0.982 28 S CB 0.171 63.441 63.200 0.115 0.000 0.789 28 S HN 0.748 9.141 8.310 0.139 0.000 0.490 29 A N -0.635 122.248 122.820 0.104 0.000 2.119 29 A HA 0.057 nan 4.320 nan 0.000 0.217 29 A C 0.019 177.642 177.584 0.065 0.000 1.153 29 A CA 1.425 53.503 52.037 0.068 0.000 0.692 29 A CB -0.157 18.876 19.000 0.055 0.000 0.799 29 A HN 0.039 8.227 8.150 0.108 0.027 0.458 30 S N -2.437 113.329 115.700 0.109 0.000 2.128 30 S HA 0.182 nan 4.470 nan 0.000 0.157 30 S C -0.692 173.943 174.600 0.058 0.000 1.650 30 S CA -0.984 57.268 58.200 0.087 0.000 1.269 30 S CB 0.228 63.501 63.200 0.121 0.000 1.227 30 S HN -0.402 7.836 8.310 0.169 0.174 0.405 31 c N 1.546 120.088 118.600 -0.097 0.000 2.662 31 c HA -0.024 nan 4.570 nan 0.000 0.420 31 c C 0.669 174.372 174.090 -0.645 0.000 1.314 31 c CA 1.106 57.158 56.329 -0.461 0.000 1.963 31 c CB 0.200 42.534 42.510 -0.294 0.000 2.686 31 c HN 0.220 8.418 8.230 -0.053 0.000 0.609 32 A N 4.369 126.424 122.820 -1.274 0.000 2.366 32 A HA 0.050 nan 4.320 nan 0.000 0.249 32 A C -0.543 176.718 177.584 -0.538 0.000 1.084 32 A CA -0.184 51.323 52.037 -0.884 0.000 0.794 32 A CB 0.738 19.011 19.000 -1.213 0.000 1.034 32 A HN 0.361 7.083 8.150 -2.381 0.000 0.491 33 D N -0.718 119.465 120.400 -0.361 0.000 2.234 33 D HA 0.004 nan 4.640 nan 0.000 0.205 33 D C -0.475 175.643 176.300 -0.304 0.000 0.962 33 D CA 2.363 56.193 54.000 -0.283 0.000 0.855 33 D CB 0.977 41.637 40.800 -0.233 0.000 0.951 33 D HN -0.246 7.932 8.370 -0.320 0.000 0.500 34 V N -1.794 117.910 119.914 -0.351 0.000 2.588 34 V HA 0.642 nan 4.120 nan 0.000 0.304 34 V C -1.834 174.179 176.094 -0.135 0.000 1.042 34 V CA -0.913 61.206 62.300 -0.303 0.000 0.877 34 V CB 2.902 34.376 31.823 -0.581 0.000 0.996 34 V HN -0.539 7.407 8.190 -0.365 0.026 0.425 35 I N 4.140 124.708 120.570 -0.002 0.000 2.418 35 I HA 0.688 nan 4.170 nan 0.000 0.287 35 I C -2.180 174.088 176.117 0.252 0.000 1.008 35 I CA -1.303 60.084 61.300 0.147 0.000 1.104 35 I CB 2.800 40.887 38.000 0.146 0.000 1.264 35 I HN 0.459 8.664 8.210 -0.008 0.000 0.438 36 F N 8.850 128.871 119.950 0.118 0.000 2.411 36 F HA 0.674 nan 4.527 nan 0.000 0.352 36 F C -2.589 173.279 175.800 0.114 0.000 1.123 36 F CA -2.540 55.539 58.000 0.131 0.000 1.044 36 F CB 2.706 41.795 39.000 0.148 0.000 1.135 36 F HN 0.826 9.362 8.300 0.394 0.000 0.461 37 I N 8.312 128.653 120.570 -0.380 0.000 2.362 37 I HA 0.460 nan 4.170 nan 0.000 0.289 37 I C -2.628 173.113 176.117 -0.625 0.000 0.994 37 I CA -1.066 59.953 61.300 -0.469 0.000 1.158 37 I CB 1.856 39.524 38.000 -0.554 0.000 1.315 37 I HN 0.408 8.500 8.210 -0.198 0.000 0.451 38 Y N 9.165 129.074 120.300 -0.652 0.000 2.425 38 Y HA 0.469 nan 4.550 nan 0.000 0.344 38 Y C -2.932 172.868 175.900 -0.168 0.000 0.969 38 Y CA -2.096 55.722 58.100 -0.470 0.000 1.052 38 Y CB 4.407 42.557 38.460 -0.517 0.000 1.215 38 Y HN 0.487 8.588 8.280 -0.299 0.000 0.451 39 A N 6.264 128.614 122.820 -0.782 0.000 2.303 39 A HA 0.613 nan 4.320 nan 0.000 0.320 39 A C -2.124 175.170 177.584 -0.483 0.000 1.192 39 A CA -2.012 49.761 52.037 -0.440 0.000 0.821 39 A CB 2.306 21.076 19.000 -0.384 0.000 1.188 39 A HN 0.646 8.221 8.150 -0.957 0.000 0.492 40 R N 2.391 122.909 120.500 0.031 0.000 2.738 40 R HA 0.363 nan 4.340 nan 0.000 0.275 40 R C 0.234 176.654 176.300 0.199 0.000 1.121 40 R CA -0.922 55.298 56.100 0.200 0.000 1.207 40 R CB 0.891 31.334 30.300 0.238 0.000 1.141 40 R HN 0.413 8.804 8.270 0.201 0.000 0.571 41 G N -2.586 106.338 108.800 0.206 0.000 2.557 41 G HA2 0.135 nan 3.960 nan 0.000 0.292 41 G HA3 0.135 nan 3.960 nan 0.000 0.292 41 G C -1.015 173.891 174.900 0.010 0.000 1.237 41 G CA -1.883 43.207 45.100 -0.017 0.000 0.978 41 G HN 0.257 9.135 8.290 0.343 -0.383 0.498 42 S N -0.564 115.120 115.700 -0.027 0.000 2.549 42 S HA -0.178 nan 4.470 nan 0.000 0.286 42 S C 0.683 175.277 174.600 -0.009 0.000 1.314 42 S CA 2.391 60.581 58.200 -0.018 0.000 1.062 42 S CB 0.178 63.379 63.200 0.001 0.000 0.865 42 S HN 0.180 8.444 8.310 -0.077 0.000 0.498 43 T N 2.158 116.688 114.554 -0.041 0.000 7.366 43 T HA -0.350 nan 4.350 nan 0.000 0.298 43 T C 0.031 174.727 174.700 -0.008 0.000 2.046 43 T CA 1.635 63.720 62.100 -0.025 0.000 3.126 43 T CB -1.244 67.625 68.868 0.002 0.000 2.130 43 T HN 0.536 8.730 8.240 -0.078 0.000 1.215 44 E N 0.877 121.077 120.200 0.001 0.000 2.374 44 E HA 0.090 nan 4.350 nan 0.000 0.260 44 E C -0.248 176.353 176.600 0.002 0.000 1.101 44 E CA -0.063 56.357 56.400 0.033 0.000 0.907 44 E CB 1.639 31.396 29.700 0.097 0.000 1.014 44 E HN -0.706 7.576 8.360 -0.015 0.069 0.427 45 T N -2.390 112.174 114.554 0.017 0.000 2.881 45 T HA 0.200 nan 4.350 nan 0.000 0.278 45 T C 0.789 175.497 174.700 0.013 0.000 0.982 45 T CA -1.153 60.949 62.100 0.004 0.000 0.989 45 T CB 1.694 70.565 68.868 0.005 0.000 1.058 45 T HN 0.139 8.398 8.240 0.031 0.000 0.529 46 G N 2.777 111.579 108.800 0.003 0.000 2.574 46 G HA2 -0.351 nan 3.960 nan 0.000 0.282 46 G HA3 -0.351 nan 3.960 nan 0.000 0.282 46 G C -0.408 174.504 174.900 0.021 0.000 1.257 46 G CA 1.280 46.387 45.100 0.011 0.000 0.956 46 G HN 0.106 8.392 8.290 -0.006 0.000 0.560 47 N N 0.004 118.732 118.700 0.047 0.000 2.170 47 N HA 0.170 nan 4.740 nan 0.000 0.222 47 N C 0.374 175.978 175.510 0.157 0.000 1.218 47 N CA -0.075 53.022 53.050 0.078 0.000 0.889 47 N CB 1.606 40.128 38.487 0.058 0.000 1.083 47 N HN 0.021 8.428 8.380 0.045 0.000 0.520 48 L N -2.360 118.955 121.223 0.154 0.000 2.717 48 L HA 0.234 nan 4.340 nan 0.000 0.239 48 L C 0.050 177.059 176.870 0.232 0.000 1.086 48 L CA 0.058 55.032 54.840 0.223 0.000 0.897 48 L CB 1.208 43.322 42.059 0.090 0.000 1.214 48 L HN -0.104 8.133 8.230 0.101 0.054 0.508 49 G N -1.227 107.661 108.800 0.148 0.000 2.575 49 G HA2 -0.450 nan 3.960 nan 0.000 0.267 49 G HA3 -0.450 nan 3.960 nan 0.000 0.267 49 G C -0.094 174.843 174.900 0.062 0.000 1.264 49 G CA 0.789 45.967 45.100 0.128 0.000 0.935 49 G HN -0.325 8.031 8.290 0.110 0.000 0.568 50 T N -3.073 111.507 114.554 0.044 0.000 2.942 50 T HA -0.047 nan 4.350 nan 0.000 0.265 50 T C 1.148 175.766 174.700 -0.137 0.000 1.062 50 T CA 2.215 64.287 62.100 -0.046 0.000 1.139 50 T CB 0.394 69.224 68.868 -0.063 0.000 0.883 50 T HN -0.206 8.488 8.240 0.100 -0.394 0.468 51 L N -0.542 120.568 121.223 -0.188 0.000 2.357 51 L HA 0.291 nan 4.340 nan 0.000 0.211 51 L C 1.801 178.461 176.870 -0.350 0.000 1.075 51 L CA 0.895 55.532 54.840 -0.338 0.000 0.830 51 L CB -0.110 41.594 42.059 -0.593 0.000 0.996 51 L HN -0.430 7.747 8.230 -0.088 0.000 0.467 52 G N -0.061 108.489 108.800 -0.418 0.000 2.513 52 G HA2 -0.241 nan 3.960 nan 0.000 0.219 52 G HA3 -0.241 nan 3.960 nan 0.000 0.219 52 G C -1.837 172.926 174.900 -0.228 0.000 1.160 52 G CA 3.364 48.114 45.100 -0.583 0.000 0.767 52 G HN -0.277 7.878 8.290 -0.224 0.000 0.571 53 P HA -0.194 nan 4.420 nan 0.000 0.215 53 P C 2.043 179.295 177.300 -0.081 0.000 1.153 53 P CA 3.361 66.418 63.100 -0.071 0.000 0.853 53 P CB -0.301 31.367 31.700 -0.053 0.000 0.788 54 S N -1.393 114.239 115.700 -0.114 0.000 2.382 54 S HA -0.279 nan 4.470 nan 0.000 0.228 54 S C 2.299 176.836 174.600 -0.104 0.000 1.027 54 S CA 3.667 61.802 58.200 -0.107 0.000 0.991 54 S CB -0.423 62.697 63.200 -0.132 0.000 0.823 54 S HN -0.584 7.643 8.310 -0.138 0.000 0.469 55 I N 1.275 121.768 120.570 -0.128 0.000 2.202 55 I HA -0.463 nan 4.170 nan 0.000 0.242 55 I C 1.304 177.339 176.117 -0.137 0.000 1.091 55 I CA 3.571 64.792 61.300 -0.131 0.000 1.368 55 I CB -0.248 37.669 38.000 -0.137 0.000 1.058 55 I HN -0.727 7.303 8.210 -0.165 0.081 0.410 56 A N -0.042 122.733 122.820 -0.076 0.000 1.873 56 A HA -0.445 nan 4.320 nan 0.000 0.218 56 A C 2.164 179.739 177.584 -0.015 0.000 1.193 56 A CA 3.588 55.620 52.037 -0.008 0.000 0.629 56 A CB -0.989 18.043 19.000 0.053 0.000 0.826 56 A HN 0.434 8.542 8.150 -0.069 0.000 0.447 57 S N -1.256 114.427 115.700 -0.028 0.000 2.374 57 S HA -0.432 nan 4.470 nan 0.000 0.227 57 S C 2.463 177.039 174.600 -0.041 0.000 1.037 57 S CA 4.232 62.416 58.200 -0.026 0.000 1.024 57 S CB -0.553 62.626 63.200 -0.034 0.000 0.861 57 S HN 0.077 8.365 8.310 -0.037 0.000 0.456 58 N N 1.610 120.272 118.700 -0.064 0.000 2.244 58 N HA -0.191 nan 4.740 nan 0.000 0.183 58 N C 2.362 177.805 175.510 -0.111 0.000 1.016 58 N CA 2.870 55.870 53.050 -0.084 0.000 0.866 58 N CB -0.042 38.396 38.487 -0.082 0.000 0.980 58 N HN -0.772 7.558 8.380 -0.069 0.008 0.430 59 L N 0.041 121.212 121.223 -0.087 0.000 2.093 59 L HA -0.383 nan 4.340 nan 0.000 0.208 59 L C 1.729 178.608 176.870 0.015 0.000 1.085 59 L CA 3.616 58.434 54.840 -0.038 0.000 0.755 59 L CB -0.374 41.702 42.059 0.027 0.000 0.904 59 L HN 0.028 8.121 8.230 -0.084 0.087 0.435 60 E N -0.455 119.764 120.200 0.032 0.000 2.110 60 E HA -0.419 nan 4.350 nan 0.000 0.193 60 E C 2.908 179.505 176.600 -0.005 0.000 0.988 60 E CA 3.388 59.822 56.400 0.056 0.000 0.804 60 E CB -0.382 29.349 29.700 0.052 0.000 0.745 60 E HN 0.114 8.483 8.360 0.016 0.000 0.458 61 S N 0.285 115.951 115.700 -0.058 0.000 2.382 61 S HA -0.300 nan 4.470 nan 0.000 0.228 61 S C 1.555 176.067 174.600 -0.147 0.000 1.027 61 S CA 2.680 60.831 58.200 -0.082 0.000 0.991 61 S CB -0.089 63.059 63.200 -0.086 0.000 0.823 61 S HN -0.328 7.871 8.310 -0.057 0.077 0.469 62 A N 0.048 122.697 122.820 -0.286 0.000 1.898 62 A HA -0.085 nan 4.320 nan 0.000 0.214 62 A C 1.362 178.636 177.584 -0.517 0.000 1.183 62 A CA 2.689 54.417 52.037 -0.515 0.000 0.622 62 A CB 0.275 18.744 19.000 -0.885 0.000 0.824 62 A HN -0.525 7.359 8.150 -0.281 0.098 0.444 63 F N -5.325 114.613 119.950 -0.020 0.000 2.704 63 F HA 0.073 nan 4.527 nan 0.000 0.304 63 F C -0.268 175.526 175.800 -0.010 0.000 1.094 63 F CA -1.098 56.891 58.000 -0.019 0.000 1.275 63 F CB 1.479 40.466 39.000 -0.023 0.000 1.073 63 F HN -0.241 7.916 8.300 -0.238 0.000 0.586 64 G N -0.566 108.309 108.800 0.125 0.000 2.705 64 G HA2 -0.283 nan 3.960 nan 0.000 0.686 64 G HA3 -0.283 nan 3.960 nan 0.000 0.686 64 G C 0.211 175.179 174.900 0.114 0.000 1.285 64 G CA -0.745 44.410 45.100 0.091 0.000 0.800 64 G HN -0.319 7.917 8.290 0.062 0.091 0.611 65 K N 1.183 121.639 120.400 0.093 0.000 2.103 65 K HA -0.255 nan 4.320 nan 0.000 0.207 65 K C 0.895 177.582 176.600 0.146 0.000 1.048 65 K CA 2.485 58.840 56.287 0.113 0.000 0.930 65 K CB -0.261 32.292 32.500 0.088 0.000 0.716 65 K HN 0.503 8.795 8.250 0.070 0.000 0.444 66 D N -4.456 116.013 120.400 0.116 0.000 2.348 66 D HA 0.038 nan 4.640 nan 0.000 0.211 66 D C 0.830 177.158 176.300 0.047 0.000 0.998 66 D CA 1.346 55.416 54.000 0.115 0.000 0.873 66 D CB -0.253 40.598 40.800 0.084 0.000 0.925 66 D HN 0.050 8.460 8.370 0.093 0.016 0.524 67 G N -1.534 107.300 108.800 0.057 0.000 2.683 67 G HA2 -0.028 nan 3.960 nan 0.000 0.213 67 G HA3 -0.028 nan 3.960 nan 0.000 0.213 67 G C -2.015 172.847 174.900 -0.064 0.000 1.142 67 G CA 0.455 45.557 45.100 0.003 0.000 0.793 67 G HN -0.387 7.774 8.290 0.099 0.189 0.534 68 V N -1.811 118.128 119.914 0.042 0.000 2.760 68 V HA 0.616 nan 4.120 nan 0.000 0.309 68 V C -2.000 174.247 176.094 0.256 0.000 1.077 68 V CA -1.907 60.428 62.300 0.058 0.000 0.910 68 V CB 2.412 34.339 31.823 0.173 0.000 1.008 68 V HN -0.816 7.447 8.190 0.121 0.000 0.424 69 W N 7.467 128.807 121.300 0.066 0.000 2.391 69 W HA 0.394 nan 4.660 nan 0.000 0.311 69 W C -1.139 175.455 176.519 0.124 0.000 1.087 69 W CA -3.952 53.438 57.345 0.074 0.000 1.209 69 W CB 1.765 31.252 29.460 0.045 0.000 1.273 69 W HN 0.729 9.012 8.180 0.171 0.000 0.482 70 I N 4.190 124.957 120.570 0.328 0.000 2.321 70 I HA 0.453 nan 4.170 nan 0.000 0.291 70 I C -1.716 174.492 176.117 0.152 0.000 0.998 70 I CA -2.357 59.114 61.300 0.285 0.000 1.227 70 I CB -0.354 37.793 38.000 0.246 0.000 1.368 70 I HN 0.404 9.141 8.210 0.279 -0.359 0.466 71 Q N 8.287 128.145 119.800 0.097 0.000 2.320 71 Q HA 0.517 nan 4.340 nan 0.000 0.268 71 Q C -1.401 174.575 176.000 -0.041 0.000 1.023 71 Q CA -2.087 53.718 55.803 0.003 0.000 0.744 71 Q CB 3.132 31.856 28.738 -0.024 0.000 1.246 71 Q HN 0.836 9.167 8.270 0.101 0.000 0.462 72 G N 3.701 112.504 108.800 0.005 0.000 2.476 72 G HA2 0.481 nan 3.960 nan 0.000 0.286 72 G HA3 0.481 nan 3.960 nan 0.000 0.286 72 G C -1.705 173.192 174.900 -0.004 0.000 1.177 72 G CA -1.357 43.767 45.100 0.039 0.000 0.870 72 G HN 0.181 8.478 8.290 0.012 0.000 0.528 73 V N 1.996 121.917 119.914 0.012 0.000 2.353 73 V HA 0.132 nan 4.120 nan 0.000 0.264 73 V C -0.576 175.594 176.094 0.125 0.000 1.049 73 V CA 0.239 62.549 62.300 0.016 0.000 0.896 73 V CB -1.498 30.294 31.823 -0.052 0.000 1.025 73 V HN -0.145 8.068 8.190 0.039 0.000 0.475 74 G N 4.182 113.021 108.800 0.065 0.000 3.410 74 G HA2 0.293 nan 3.960 nan 0.000 0.189 74 G HA3 0.293 nan 3.960 nan 0.000 0.189 74 G C -0.542 174.393 174.900 0.058 0.000 1.404 74 G CA -0.526 44.608 45.100 0.057 0.000 0.898 74 G HN -0.416 7.888 8.290 0.023 0.000 0.650 75 G N 1.277 110.091 108.800 0.023 0.000 2.629 75 G HA2 -0.434 nan 3.960 nan 0.000 0.313 75 G HA3 -0.434 nan 3.960 nan 0.000 0.313 75 G C 0.329 175.248 174.900 0.032 0.000 1.217 75 G CA 0.955 46.067 45.100 0.020 0.000 0.994 75 G HN -0.187 8.108 8.290 0.010 0.000 0.549 76 A N 3.215 126.063 122.820 0.047 0.000 2.119 76 A HA -0.100 nan 4.320 nan 0.000 0.217 76 A C 0.185 177.836 177.584 0.111 0.000 1.153 76 A CA 0.966 53.037 52.037 0.057 0.000 0.692 76 A CB 0.365 19.394 19.000 0.048 0.000 0.799 76 A HN -0.316 8.178 8.150 0.042 -0.319 0.458 77 Y N 0.477 120.763 120.300 -0.023 0.000 2.640 77 Y HA -0.097 nan 4.550 nan 0.000 0.355 77 Y C -0.511 175.378 175.900 -0.018 0.000 1.088 77 Y CA -2.063 56.022 58.100 -0.025 0.000 1.443 77 Y CB -0.391 38.047 38.460 -0.037 0.000 1.224 77 Y HN -0.422 7.930 8.280 0.188 0.042 0.516 78 R N 7.513 127.899 120.500 -0.190 0.000 2.276 78 R HA -0.108 nan 4.340 nan 0.000 0.196 78 R C -0.742 175.307 176.300 -0.417 0.000 0.961 78 R CA -0.436 55.515 56.100 -0.248 0.000 1.024 78 R CB -0.375 29.863 30.300 -0.103 0.000 0.940 78 R HN -0.210 8.055 8.270 -0.008 0.000 0.480 79 A N -1.407 120.957 122.820 -0.761 0.000 2.739 79 A HA -0.252 nan 4.320 nan 0.000 0.296 79 A C -0.681 176.788 177.584 -0.192 0.000 1.488 79 A CA 0.428 52.105 52.037 -0.601 0.000 0.746 79 A CB -1.658 16.971 19.000 -0.619 0.000 1.047 79 A HN 0.124 7.683 8.150 -0.900 0.050 0.477 80 T N 0.963 115.460 114.554 -0.094 0.000 2.814 80 T HA 0.049 nan 4.350 nan 0.000 0.297 80 T C 1.112 175.809 174.700 -0.006 0.000 0.956 80 T CA 0.427 62.504 62.100 -0.039 0.000 1.123 80 T CB 0.495 69.353 68.868 -0.018 0.000 0.902 80 T HN -0.020 8.176 8.240 -0.072 0.000 0.528 81 L N 7.904 129.122 121.223 -0.008 0.000 2.021 81 L HA -0.284 nan 4.340 nan 0.000 0.215 81 L C 1.644 178.518 176.870 0.007 0.000 1.074 81 L CA 3.300 58.142 54.840 0.003 0.000 0.760 81 L CB -0.481 41.580 42.059 0.003 0.000 0.889 81 L HN 0.629 8.848 8.230 -0.017 0.000 0.433 82 G N -4.635 104.167 108.800 0.004 0.000 2.450 82 G HA2 -0.341 nan 3.960 nan 0.000 0.220 82 G HA3 -0.341 nan 3.960 nan 0.000 0.220 82 G C 1.250 176.156 174.900 0.010 0.000 1.130 82 G CA 2.045 47.148 45.100 0.005 0.000 0.760 82 G HN 0.340 8.631 8.290 0.001 0.000 0.557 83 D N 1.473 121.885 120.400 0.020 0.000 2.351 83 D HA -0.138 nan 4.640 nan 0.000 0.216 83 D C 2.339 178.654 176.300 0.026 0.000 0.968 83 D CA 2.269 56.286 54.000 0.030 0.000 0.899 83 D CB -0.670 40.163 40.800 0.055 0.000 0.907 83 D HN -0.401 7.851 8.370 0.021 0.130 0.514 84 N N 0.085 118.797 118.700 0.019 0.000 2.289 84 N HA -0.267 nan 4.740 nan 0.000 0.184 84 N C 0.364 175.872 175.510 -0.004 0.000 1.016 84 N CA 2.671 55.726 53.050 0.008 0.000 0.872 84 N CB -0.117 38.369 38.487 -0.003 0.000 0.973 84 N HN -0.272 8.060 8.380 0.018 0.059 0.433 85 A N -2.988 119.830 122.820 -0.003 0.000 2.167 85 A HA -0.010 nan 4.320 nan 0.000 0.214 85 A C 0.322 177.903 177.584 -0.006 0.000 1.151 85 A CA 0.074 52.107 52.037 -0.008 0.000 0.735 85 A CB 0.429 19.425 19.000 -0.007 0.000 0.802 85 A HN -0.577 7.542 8.150 0.001 0.032 0.467 86 L N -0.949 120.274 121.223 -0.000 0.000 2.473 86 L HA 0.085 nan 4.340 nan 0.000 0.268 86 L C -0.539 176.328 176.870 -0.004 0.000 1.215 86 L CA -1.735 53.105 54.840 0.000 0.000 0.823 86 L CB -0.880 41.182 42.059 0.007 0.000 1.099 86 L HN -0.650 7.403 8.230 0.004 0.179 0.483 87 P HA -0.320 nan 4.420 nan 0.000 0.219 87 P C 0.969 178.263 177.300 -0.010 0.000 1.161 87 P CA 2.961 66.056 63.100 -0.008 0.000 0.909 87 P CB 0.004 31.701 31.700 -0.005 0.000 0.793 88 R N -6.325 114.171 120.500 -0.006 0.000 2.334 88 R HA -0.009 nan 4.340 nan 0.000 0.220 88 R C 0.445 176.742 176.300 -0.005 0.000 0.917 88 R CA -0.303 55.794 56.100 -0.006 0.000 1.073 88 R CB -0.290 30.007 30.300 -0.005 0.000 1.056 88 R HN 0.147 8.414 8.270 -0.004 0.000 0.506 89 G N -2.204 106.592 108.800 -0.006 0.000 2.157 89 G HA2 -0.246 nan 3.960 nan 0.000 0.248 89 G HA3 -0.246 nan 3.960 nan 0.000 0.248 89 G C -1.998 172.908 174.900 0.010 0.000 0.979 89 G CA 0.149 45.248 45.100 -0.002 0.000 0.650 89 G HN 0.125 8.216 8.290 -0.006 0.195 0.529 90 T N -3.218 111.342 114.554 0.010 0.000 2.677 90 T HA 0.163 nan 4.350 nan 0.000 0.305 90 T C -1.988 172.725 174.700 0.022 0.000 1.569 90 T CA -0.992 61.123 62.100 0.025 0.000 0.984 90 T CB 1.958 70.818 68.868 -0.013 0.000 1.629 90 T HN -0.892 7.296 8.240 0.004 0.054 0.494 91 S N 0.264 115.989 115.700 0.042 0.000 2.617 91 S HA 0.292 nan 4.470 nan 0.000 0.269 91 S C 1.608 176.217 174.600 0.015 0.000 1.292 91 S CA -0.728 57.492 58.200 0.033 0.000 1.010 91 S CB 1.494 64.726 63.200 0.054 0.000 0.944 91 S HN 0.407 8.762 8.310 0.075 0.000 0.536 92 S N 3.428 119.136 115.700 0.013 0.000 2.383 92 S HA -0.249 nan 4.470 nan 0.000 0.227 92 S C 1.592 176.198 174.600 0.009 0.000 1.026 92 S CA 4.002 62.206 58.200 0.006 0.000 0.981 92 S CB -0.191 63.013 63.200 0.006 0.000 0.818 92 S HN 0.527 8.846 8.310 0.015 0.000 0.472 93 A N 1.138 123.970 122.820 0.020 0.000 1.902 93 A HA -0.165 nan 4.320 nan 0.000 0.217 93 A C 1.708 179.309 177.584 0.029 0.000 1.181 93 A CA 2.754 54.806 52.037 0.026 0.000 0.623 93 A CB -1.063 17.958 19.000 0.035 0.000 0.818 93 A HN 0.105 8.261 8.150 0.023 0.008 0.443 94 A N -1.325 121.519 122.820 0.039 0.000 1.902 94 A HA -0.298 nan 4.320 nan 0.000 0.217 94 A C 2.012 179.552 177.584 -0.072 0.000 1.181 94 A CA 2.898 54.941 52.037 0.010 0.000 0.623 94 A CB -0.708 18.302 19.000 0.016 0.000 0.818 94 A HN -0.420 7.760 8.150 0.051 0.000 0.443 95 I N -1.518 119.018 120.570 -0.057 0.000 2.226 95 I HA -0.597 nan 4.170 nan 0.000 0.245 95 I C 1.682 177.788 176.117 -0.018 0.000 1.100 95 I CA 3.975 65.245 61.300 -0.049 0.000 1.374 95 I CB -0.360 37.623 38.000 -0.029 0.000 1.057 95 I HN -0.510 7.677 8.210 -0.037 0.000 0.413 96 R N -0.370 120.126 120.500 -0.007 0.000 2.091 96 R HA -0.465 nan 4.340 nan 0.000 0.238 96 R C 1.891 178.193 176.300 0.004 0.000 1.136 96 R CA 4.064 60.167 56.100 0.005 0.000 0.959 96 R CB -0.340 29.965 30.300 0.008 0.000 0.856 96 R HN -0.142 8.118 8.270 -0.006 0.006 0.437 97 E N -0.548 119.649 120.200 -0.005 0.000 2.051 97 E HA -0.312 nan 4.350 nan 0.000 0.192 97 E C 2.291 178.866 176.600 -0.042 0.000 0.991 97 E CA 2.767 59.160 56.400 -0.012 0.000 0.799 97 E CB -0.454 29.251 29.700 0.008 0.000 0.748 97 E HN -0.387 7.894 8.360 -0.003 0.076 0.449 98 M N -0.018 119.543 119.600 -0.066 0.000 2.175 98 M HA -0.302 nan 4.480 nan 0.000 0.264 98 M C 2.050 178.355 176.300 0.009 0.000 1.063 98 M CA 3.764 59.001 55.300 -0.106 0.000 1.119 98 M CB 0.033 32.558 32.600 -0.124 0.000 1.377 98 M HN -0.425 7.824 8.290 -0.069 0.000 0.415 99 L N -2.068 119.212 121.223 0.095 0.000 2.046 99 L HA -0.414 nan 4.340 nan 0.000 0.208 99 L C 2.075 179.020 176.870 0.126 0.000 1.077 99 L CA 2.926 57.870 54.840 0.173 0.000 0.747 99 L CB -0.460 41.650 42.059 0.085 0.000 0.896 99 L HN 0.357 8.615 8.230 0.046 0.000 0.432 100 G N -1.758 107.071 108.800 0.049 0.000 2.432 100 G HA2 -0.331 nan 3.960 nan 0.000 0.219 100 G HA3 -0.331 nan 3.960 nan 0.000 0.219 100 G C 1.124 176.031 174.900 0.011 0.000 1.135 100 G CA 2.051 47.168 45.100 0.029 0.000 0.767 100 G HN -0.040 8.262 8.290 0.030 0.006 0.550 101 L N 1.139 122.330 121.223 -0.053 0.000 2.072 101 L HA -0.323 nan 4.340 nan 0.000 0.205 101 L C 2.042 178.852 176.870 -0.099 0.000 1.079 101 L CA 2.641 57.407 54.840 -0.124 0.000 0.752 101 L CB -0.195 41.714 42.059 -0.251 0.000 0.906 101 L HN -0.578 7.492 8.230 -0.070 0.118 0.436 102 F N -0.971 118.974 119.950 -0.008 0.000 2.134 102 F HA -0.450 nan 4.527 nan 0.000 0.299 102 F C 2.434 178.240 175.800 0.010 0.000 1.097 102 F CA 4.371 62.370 58.000 -0.002 0.000 1.264 102 F CB -0.783 38.206 39.000 -0.019 0.000 1.001 102 F HN -0.385 7.895 8.300 -0.033 0.000 0.479 103 Q N -1.320 118.594 119.800 0.191 0.000 2.084 103 Q HA -0.396 nan 4.340 nan 0.000 0.202 103 Q C 2.656 178.707 176.000 0.085 0.000 0.978 103 Q CA 3.690 59.561 55.803 0.113 0.000 0.844 103 Q CB -0.313 28.473 28.738 0.080 0.000 0.898 103 Q HN 0.076 8.461 8.270 0.193 0.000 0.426 104 Q N -0.262 119.579 119.800 0.068 0.000 2.084 104 Q HA -0.361 nan 4.340 nan 0.000 0.202 104 Q C 2.272 178.323 176.000 0.085 0.000 0.978 104 Q CA 3.024 58.862 55.803 0.058 0.000 0.844 104 Q CB -0.114 28.643 28.738 0.033 0.000 0.898 104 Q HN 0.009 8.139 8.270 0.059 0.175 0.426 105 A N -0.696 122.183 122.820 0.099 0.000 1.877 105 A HA -0.352 nan 4.320 nan 0.000 0.216 105 A C 2.061 179.711 177.584 0.110 0.000 1.186 105 A CA 3.160 55.273 52.037 0.127 0.000 0.620 105 A CB -0.833 18.248 19.000 0.135 0.000 0.822 105 A HN 0.237 8.439 8.150 0.086 0.000 0.443 106 N N -3.536 115.228 118.700 0.107 0.000 2.166 106 N HA -0.266 nan 4.740 nan 0.000 0.186 106 N C 1.709 177.255 175.510 0.060 0.000 1.019 106 N CA 2.764 55.861 53.050 0.079 0.000 0.856 106 N CB 0.227 38.760 38.487 0.078 0.000 0.993 106 N HN -0.115 8.341 8.380 0.127 0.000 0.426 107 T N 0.772 115.364 114.554 0.064 0.000 2.735 107 T HA -0.124 nan 4.350 nan 0.000 0.256 107 T C 1.177 175.913 174.700 0.060 0.000 1.042 107 T CA 2.668 64.800 62.100 0.053 0.000 1.147 107 T CB 0.050 68.947 68.868 0.049 0.000 0.865 107 T HN -0.327 7.944 8.240 0.072 0.012 0.421 108 K N 0.835 121.284 120.400 0.082 0.000 2.026 108 K HA -0.164 nan 4.320 nan 0.000 0.208 108 K C -0.048 176.609 176.600 0.095 0.000 1.048 108 K CA 3.000 59.352 56.287 0.108 0.000 0.929 108 K CB 1.110 33.711 32.500 0.168 0.000 0.713 108 K HN 0.053 8.355 8.250 0.087 0.000 0.439 109 c N -0.767 117.878 118.600 0.075 0.000 3.002 109 c HA 0.546 nan 4.570 nan 0.000 0.248 109 c C -1.295 172.796 174.090 0.001 0.000 1.153 109 c CA -2.666 53.669 56.329 0.011 0.000 1.502 109 c CB -1.824 40.653 42.510 -0.056 0.000 1.805 109 c HN -0.043 8.241 8.230 0.090 0.000 0.450 110 P HA -0.163 nan 4.420 nan 0.000 0.221 110 P C -0.133 177.160 177.300 -0.012 0.000 1.145 110 P CA 2.193 65.296 63.100 0.004 0.000 0.795 110 P CB -0.053 31.651 31.700 0.007 0.000 0.775 111 D N -2.394 117.987 120.400 -0.032 0.000 2.349 111 D HA 0.051 nan 4.640 nan 0.000 0.214 111 D C -1.072 175.188 176.300 -0.066 0.000 1.063 111 D CA -0.326 53.647 54.000 -0.045 0.000 0.847 111 D CB -0.606 40.165 40.800 -0.049 0.000 0.933 111 D HN 0.280 8.596 8.370 -0.038 0.031 0.513 112 A N -0.156 122.619 122.820 -0.075 0.000 2.371 112 A HA 0.293 nan 4.320 nan 0.000 0.257 112 A C -0.087 177.460 177.584 -0.062 0.000 1.089 112 A CA -0.089 51.885 52.037 -0.104 0.000 0.794 112 A CB 0.623 19.543 19.000 -0.133 0.000 1.029 112 A HN -0.693 7.363 8.150 -0.061 0.058 0.488 113 T N 4.273 118.776 114.554 -0.085 0.000 2.856 113 T HA 0.283 nan 4.350 nan 0.000 0.292 113 T C -0.781 173.914 174.700 -0.008 0.000 0.980 113 T CA 0.762 62.833 62.100 -0.050 0.000 1.091 113 T CB 0.462 69.277 68.868 -0.088 0.000 0.936 113 T HN 0.317 8.476 8.240 -0.134 0.000 0.503 114 L N 4.687 125.947 121.223 0.061 0.000 2.344 114 L HA 1.053 nan 4.340 nan 0.000 0.272 114 L C -1.372 175.609 176.870 0.185 0.000 1.035 114 L CA -1.194 53.731 54.840 0.142 0.000 0.807 114 L CB 1.804 43.989 42.059 0.210 0.000 1.237 114 L HN 0.237 8.504 8.230 0.061 0.000 0.442 115 I N -6.350 114.388 120.570 0.280 0.000 2.894 115 I HA 0.934 nan 4.170 nan 0.000 0.302 115 I C -2.317 174.091 176.117 0.485 0.000 1.188 115 I CA -1.667 59.852 61.300 0.366 0.000 1.014 115 I CB 3.825 42.033 38.000 0.346 0.000 1.242 115 I HN 0.479 8.871 8.210 0.304 0.000 0.430 116 A N 0.428 123.521 122.820 0.454 0.000 2.569 116 A HA 0.988 nan 4.320 nan 0.000 0.290 116 A C -2.156 175.666 177.584 0.398 0.000 1.136 116 A CA -1.671 50.550 52.037 0.306 0.000 0.710 116 A CB 3.629 22.787 19.000 0.264 0.000 1.303 116 A HN 0.456 8.858 8.150 0.420 0.000 0.413 117 G N -3.669 105.267 108.800 0.227 0.000 2.576 117 G HA2 0.661 nan 3.960 nan 0.000 0.290 117 G HA3 0.661 nan 3.960 nan 0.000 0.290 117 G C -2.718 172.197 174.900 0.025 0.000 1.442 117 G CA 0.161 45.468 45.100 0.346 0.000 0.792 117 G HN -0.248 8.040 8.290 -0.003 0.000 0.491 118 G N -2.659 106.172 108.800 0.052 0.000 2.632 118 G HA2 0.658 nan 3.960 nan 0.000 0.292 118 G HA3 0.658 nan 3.960 nan 0.000 0.292 118 G C -3.583 171.444 174.900 0.211 0.000 1.465 118 G CA 0.212 45.191 45.100 -0.202 0.000 0.824 118 G HN -0.077 8.348 8.290 0.225 0.000 0.509 119 Y N 2.777 123.083 120.300 0.010 0.000 2.391 119 Y HA 0.700 nan 4.550 nan 0.000 0.341 119 Y C -1.204 174.759 175.900 0.106 0.000 0.965 119 Y CA -3.237 54.954 58.100 0.152 0.000 1.067 119 Y CB 2.817 41.359 38.460 0.137 0.000 1.199 119 Y HN -0.026 8.242 8.280 -0.019 0.000 0.450 120 S N 6.869 122.435 115.700 -0.225 0.000 4.114 120 S HA -0.607 nan 4.470 nan 0.000 0.618 120 S C 0.874 175.450 174.600 -0.040 0.000 1.937 120 S CA 2.931 60.996 58.200 -0.225 0.000 4.228 120 S CB -0.598 62.169 63.200 -0.720 0.000 0.216 120 S HN 0.852 9.226 8.310 0.107 0.000 0.528 121 Q N 3.560 123.337 119.800 -0.039 0.000 2.135 121 Q HA -0.269 nan 4.340 nan 0.000 0.204 121 Q C 1.954 177.969 176.000 0.026 0.000 0.981 121 Q CA 2.833 58.661 55.803 0.041 0.000 0.856 121 Q CB -0.190 28.613 28.738 0.109 0.000 0.902 121 Q HN 0.631 8.849 8.270 -0.086 0.000 0.425 122 G N -2.823 105.988 108.800 0.019 0.000 2.432 122 G HA2 -0.277 nan 3.960 nan 0.000 0.219 122 G HA3 -0.277 nan 3.960 nan 0.000 0.219 122 G C 0.347 175.181 174.900 -0.110 0.000 1.135 122 G CA 1.524 46.569 45.100 -0.092 0.000 0.767 122 G HN 0.187 8.482 8.290 0.021 0.008 0.550 123 A N 1.886 124.702 122.820 -0.007 0.000 1.929 123 A HA -0.135 nan 4.320 nan 0.000 0.216 123 A C 1.733 179.361 177.584 0.073 0.000 1.176 123 A CA 2.716 54.765 52.037 0.021 0.000 0.628 123 A CB -0.762 18.321 19.000 0.138 0.000 0.816 123 A HN -0.320 7.606 8.150 0.023 0.237 0.444 124 A N -0.639 122.259 122.820 0.130 0.000 1.898 124 A HA -0.234 nan 4.320 nan 0.000 0.216 124 A C 1.672 179.265 177.584 0.016 0.000 1.181 124 A CA 2.877 54.993 52.037 0.132 0.000 0.620 124 A CB -0.701 18.339 19.000 0.067 0.000 0.819 124 A HN -0.508 7.627 8.150 0.105 0.079 0.442 125 L N -0.929 120.246 121.223 -0.081 0.000 2.012 125 L HA -0.378 nan 4.340 nan 0.000 0.210 125 L C 1.650 178.443 176.870 -0.128 0.000 1.073 125 L CA 2.683 57.420 54.840 -0.173 0.000 0.748 125 L CB -0.856 40.959 42.059 -0.406 0.000 0.891 125 L HN 0.087 8.267 8.230 -0.083 0.000 0.431 126 A N -1.735 121.009 122.820 -0.127 0.000 1.883 126 A HA -0.431 nan 4.320 nan 0.000 0.217 126 A C 1.816 179.346 177.584 -0.090 0.000 1.186 126 A CA 3.287 55.269 52.037 -0.091 0.000 0.624 126 A CB -1.104 17.826 19.000 -0.116 0.000 0.822 126 A HN 0.251 8.204 8.150 -0.145 0.109 0.444 127 A N -2.239 120.532 122.820 -0.081 0.000 1.902 127 A HA -0.315 nan 4.320 nan 0.000 0.217 127 A C 2.003 179.568 177.584 -0.032 0.000 1.181 127 A CA 2.843 54.847 52.037 -0.055 0.000 0.623 127 A CB -0.671 18.382 19.000 0.089 0.000 0.818 127 A HN -0.102 8.011 8.150 -0.062 0.000 0.443 128 A N -1.926 120.885 122.820 -0.014 0.000 1.877 128 A HA -0.324 nan 4.320 nan 0.000 0.216 128 A C 2.224 179.787 177.584 -0.034 0.000 1.186 128 A CA 3.035 55.062 52.037 -0.018 0.000 0.620 128 A CB -0.704 18.285 19.000 -0.019 0.000 0.822 128 A HN 0.335 8.481 8.150 -0.007 0.000 0.443 129 S N -0.157 115.523 115.700 -0.034 0.000 2.348 129 S HA -0.363 nan 4.470 nan 0.000 0.221 129 S C 2.144 176.690 174.600 -0.091 0.000 1.033 129 S CA 4.483 62.678 58.200 -0.008 0.000 1.010 129 S CB -0.151 63.113 63.200 0.107 0.000 0.891 129 S HN -0.151 8.136 8.310 -0.037 0.000 0.442 130 I N 1.122 121.589 120.570 -0.170 0.000 2.286 130 I HA -0.537 nan 4.170 nan 0.000 0.248 130 I C 1.377 177.384 176.117 -0.183 0.000 1.115 130 I CA 4.143 65.256 61.300 -0.311 0.000 1.392 130 I CB -0.257 37.479 38.000 -0.439 0.000 1.065 130 I HN -0.056 8.078 8.210 -0.127 0.000 0.418 131 E N 0.418 120.555 120.200 -0.106 0.000 2.077 131 E HA -0.373 nan 4.350 nan 0.000 0.193 131 E C 2.598 179.170 176.600 -0.045 0.000 0.989 131 E CA 3.454 59.824 56.400 -0.050 0.000 0.800 131 E CB -0.177 29.511 29.700 -0.020 0.000 0.746 131 E HN -0.226 8.071 8.360 -0.098 0.004 0.452 132 D N -1.439 118.932 120.400 -0.049 0.000 2.347 132 D HA -0.107 nan 4.640 nan 0.000 0.213 132 D C 0.933 177.206 176.300 -0.045 0.000 0.985 132 D CA 0.795 54.774 54.000 -0.035 0.000 0.879 132 D CB 0.122 40.909 40.800 -0.021 0.000 0.919 132 D HN -0.406 7.850 8.370 -0.054 0.082 0.526 133 L N 1.218 122.390 121.223 -0.085 0.000 2.506 133 L HA -0.212 nan 4.340 nan 0.000 0.281 133 L C -1.262 175.566 176.870 -0.070 0.000 1.228 133 L CA -0.040 54.737 54.840 -0.105 0.000 0.850 133 L CB 0.890 42.807 42.059 -0.235 0.000 1.110 133 L HN -0.591 7.405 8.230 -0.112 0.167 0.496 134 D N 0.763 121.134 120.400 -0.050 0.000 2.458 134 D HA -0.027 nan 4.640 nan 0.000 0.243 134 D C 1.338 177.615 176.300 -0.038 0.000 1.146 134 D CA 0.638 54.620 54.000 -0.030 0.000 0.877 134 D CB 0.813 41.605 40.800 -0.014 0.000 1.176 134 D HN -0.065 8.278 8.370 -0.045 0.000 0.461 135 S N 6.464 122.150 115.700 -0.024 0.000 2.387 135 S HA -0.347 nan 4.470 nan 0.000 0.230 135 S C 1.512 176.103 174.600 -0.015 0.000 1.035 135 S CA 2.919 61.108 58.200 -0.017 0.000 1.014 135 S CB -0.075 63.120 63.200 -0.008 0.000 0.836 135 S HN 0.262 8.561 8.310 -0.018 0.000 0.466 136 A N 1.116 123.929 122.820 -0.013 0.000 1.972 136 A HA -0.179 nan 4.320 nan 0.000 0.219 136 A C 1.348 178.926 177.584 -0.009 0.000 1.169 136 A CA 2.489 54.522 52.037 -0.007 0.000 0.635 136 A CB -0.388 18.610 19.000 -0.003 0.000 0.810 136 A HN -0.499 7.852 8.150 -0.012 -0.207 0.446 137 I N -2.405 118.152 120.570 -0.022 0.000 2.339 137 I HA -0.258 nan 4.170 nan 0.000 0.245 137 I C 2.307 178.381 176.117 -0.072 0.000 1.096 137 I CA 2.552 63.834 61.300 -0.030 0.000 1.408 137 I CB 0.298 38.279 38.000 -0.031 0.000 1.092 137 I HN -0.610 7.568 8.210 -0.026 0.016 0.423 138 R N 1.081 121.518 120.500 -0.105 0.000 2.103 138 R HA -0.421 nan 4.340 nan 0.000 0.242 138 R C 2.196 178.511 176.300 0.026 0.000 1.142 138 R CA 3.900 59.936 56.100 -0.107 0.000 0.960 138 R CB -0.310 29.951 30.300 -0.065 0.000 0.858 138 R HN 0.146 8.360 8.270 -0.094 0.000 0.439 139 D N -1.496 118.917 120.400 0.022 0.000 2.351 139 D HA -0.119 nan 4.640 nan 0.000 0.216 139 D C 1.584 177.904 176.300 0.032 0.000 0.968 139 D CA 2.605 56.623 54.000 0.030 0.000 0.899 139 D CB -0.828 39.975 40.800 0.006 0.000 0.907 139 D HN -0.055 8.308 8.370 -0.001 0.007 0.514 140 K N -1.394 119.025 120.400 0.030 0.000 2.400 140 K HA -0.006 nan 4.320 nan 0.000 0.194 140 K C -0.228 176.414 176.600 0.070 0.000 1.033 140 K CA 0.410 56.719 56.287 0.037 0.000 1.021 140 K CB 0.780 33.301 32.500 0.033 0.000 0.808 140 K HN -0.172 7.884 8.250 0.014 0.203 0.505 141 I N 0.773 121.406 120.570 0.105 0.000 2.329 141 I HA -0.105 nan 4.170 nan 0.000 0.295 141 I C -0.052 176.192 176.117 0.213 0.000 1.109 141 I CA -0.152 61.250 61.300 0.169 0.000 1.297 141 I CB -0.890 37.191 38.000 0.136 0.000 1.433 141 I HN -0.173 7.930 8.210 0.097 0.165 0.509 142 A N 8.488 131.390 122.820 0.136 0.000 2.067 142 A HA -0.100 nan 4.320 nan 0.000 0.219 142 A C -0.877 176.765 177.584 0.097 0.000 1.158 142 A CA 1.785 53.868 52.037 0.076 0.000 0.661 142 A CB 0.341 19.352 19.000 0.018 0.000 0.801 142 A HN 0.580 8.800 8.150 0.118 0.000 0.452 143 G N -6.510 102.418 108.800 0.212 0.000 2.702 143 G HA2 0.195 nan 3.960 nan 0.000 0.296 143 G HA3 0.195 nan 3.960 nan 0.000 0.296 143 G C -2.756 172.395 174.900 0.418 0.000 1.463 143 G CA -0.139 45.139 45.100 0.297 0.000 0.890 143 G HN -0.842 7.563 8.290 0.242 0.030 0.534 144 T N 3.080 117.936 114.554 0.504 0.000 2.921 144 T HA 0.767 nan 4.350 nan 0.000 0.297 144 T C -1.544 173.294 174.700 0.229 0.000 1.013 144 T CA -0.427 61.862 62.100 0.315 0.000 0.990 144 T CB 2.822 71.746 68.868 0.093 0.000 1.023 144 T HN 0.492 9.108 8.240 0.627 0.000 0.447 145 V N 0.817 120.840 119.914 0.182 0.000 2.495 145 V HA 1.102 nan 4.120 nan 0.000 0.298 145 V C -2.081 173.918 176.094 -0.159 0.000 1.031 145 V CA -2.705 59.584 62.300 -0.018 0.000 0.871 145 V CB 1.341 33.207 31.823 0.072 0.000 0.988 145 V HN 0.577 8.933 8.190 0.278 0.000 0.432 146 L N 3.384 124.415 121.223 -0.319 0.000 2.381 146 L HA 0.808 nan 4.340 nan 0.000 0.274 146 L C -1.291 175.430 176.870 -0.248 0.000 0.988 146 L CA -1.189 53.489 54.840 -0.270 0.000 0.824 146 L CB 2.706 44.504 42.059 -0.436 0.000 1.263 146 L HN 0.486 8.509 8.230 -0.344 0.000 0.410 147 F N 0.428 120.426 119.950 0.080 0.000 2.469 147 F HA 0.572 nan 4.527 nan 0.000 0.332 147 F C 0.604 176.326 175.800 -0.130 0.000 1.103 147 F CA -1.703 56.195 58.000 -0.171 0.000 0.979 147 F CB 1.434 40.213 39.000 -0.368 0.000 1.137 147 F HN 0.677 9.169 8.300 0.320 0.000 0.463 148 G N 2.943 111.668 108.800 -0.125 0.000 2.366 148 G HA2 -0.547 nan 3.960 nan 0.000 0.299 148 G HA3 -0.547 nan 3.960 nan 0.000 0.299 148 G C -0.921 174.194 174.900 0.358 0.000 1.020 148 G CA 0.698 45.988 45.100 0.318 0.000 1.026 148 G HN 0.521 8.597 8.290 -0.357 0.000 0.512 149 Y N 1.370 121.745 120.300 0.125 0.000 2.784 149 Y HA -0.194 nan 4.550 nan 0.000 0.355 149 Y C 0.464 176.399 175.900 0.058 0.000 1.198 149 Y CA -2.350 55.791 58.100 0.070 0.000 1.588 149 Y CB -0.475 38.006 38.460 0.034 0.000 1.220 149 Y HN -0.522 7.971 8.280 0.355 0.001 0.517 150 T N 4.036 118.633 114.554 0.071 0.000 2.897 150 T HA -0.257 nan 4.350 nan 0.000 0.271 150 T C 0.081 174.632 174.700 -0.248 0.000 1.084 150 T CA 2.065 64.119 62.100 -0.077 0.000 1.123 150 T CB -0.468 68.384 68.868 -0.026 0.000 0.865 150 T HN -0.010 8.350 8.240 0.201 0.000 0.496 151 K N -2.125 117.936 120.400 -0.566 0.000 2.498 151 K HA 0.242 nan 4.320 nan 0.000 0.207 151 K C -0.072 176.003 176.600 -0.874 0.000 1.033 151 K CA -1.445 54.483 56.287 -0.599 0.000 1.138 151 K CB -0.895 31.361 32.500 -0.407 0.000 0.860 151 K HN -0.375 7.398 8.250 -0.726 0.041 0.490 152 N N 1.776 119.939 118.700 -0.896 0.000 2.036 152 N HA -0.348 nan 4.740 nan 0.000 0.195 152 N C 0.951 176.336 175.510 -0.207 0.000 1.037 152 N CA 4.159 56.913 53.050 -0.493 0.000 0.855 152 N CB -0.028 38.381 38.487 -0.130 0.000 1.033 152 N HN -0.210 7.582 8.380 -0.704 0.165 0.423 153 L N -1.533 119.594 121.223 -0.159 0.000 2.027 153 L HA -0.274 nan 4.340 nan 0.000 0.206 153 L C 2.405 179.225 176.870 -0.084 0.000 1.074 153 L CA 3.420 58.209 54.840 -0.086 0.000 0.745 153 L CB -0.439 41.581 42.059 -0.064 0.000 0.898 153 L HN 0.145 8.270 8.230 -0.176 0.000 0.433 154 Q N -1.585 118.147 119.800 -0.113 0.000 2.096 154 Q HA -0.362 nan 4.340 nan 0.000 0.204 154 Q C 1.073 177.034 176.000 -0.065 0.000 0.982 154 Q CA 3.041 58.792 55.803 -0.086 0.000 0.850 154 Q CB -0.354 28.326 28.738 -0.097 0.000 0.901 154 Q HN 0.340 8.520 8.270 -0.149 0.000 0.422 155 N N -4.128 114.519 118.700 -0.087 0.000 2.270 155 N HA 0.121 nan 4.740 nan 0.000 0.198 155 N C -0.897 174.626 175.510 0.022 0.000 1.117 155 N CA -0.584 52.458 53.050 -0.013 0.000 0.845 155 N CB 0.778 39.290 38.487 0.041 0.000 0.980 155 N HN -0.101 8.165 8.380 -0.166 0.015 0.486 156 R N -3.306 117.191 120.500 -0.005 0.000 3.525 156 R HA -0.390 nan 4.340 nan 0.000 0.276 156 R C 0.317 176.647 176.300 0.050 0.000 1.116 156 R CA 0.356 56.465 56.100 0.015 0.000 0.745 156 R CB -2.954 27.355 30.300 0.015 0.000 1.185 156 R HN 0.043 8.091 8.270 -0.037 0.201 0.454 157 G N -5.208 103.645 108.800 0.088 0.000 2.153 157 G HA2 -0.418 nan 3.960 nan 0.000 0.252 157 G HA3 -0.418 nan 3.960 nan 0.000 0.252 157 G C -0.666 174.342 174.900 0.180 0.000 0.994 157 G CA 0.355 45.553 45.100 0.164 0.000 0.698 157 G HN 0.427 8.629 8.290 0.047 0.115 0.521 158 R N -1.849 118.771 120.500 0.201 0.000 2.939 158 R HA 0.539 nan 4.340 nan 0.000 0.254 158 R C -1.559 174.859 176.300 0.196 0.000 1.123 158 R CA -2.441 53.749 56.100 0.150 0.000 1.020 158 R CB 3.044 33.402 30.300 0.097 0.000 1.206 158 R HN -0.557 7.685 8.270 0.197 0.146 0.491 159 I N 1.773 122.427 120.570 0.141 0.000 2.362 159 I HA 0.320 nan 4.170 nan 0.000 0.289 159 I C -1.959 174.231 176.117 0.122 0.000 0.994 159 I CA -3.349 58.017 61.300 0.111 0.000 1.158 159 I CB 1.705 39.721 38.000 0.028 0.000 1.315 159 I HN 0.379 8.678 8.210 0.149 0.000 0.451 160 P HA -0.131 nan 4.420 nan 0.000 0.262 160 P C -1.508 175.836 177.300 0.073 0.000 1.182 160 P CA 0.995 64.135 63.100 0.068 0.000 0.761 160 P CB 0.168 31.894 31.700 0.044 0.000 0.795 161 N N -3.731 115.011 118.700 0.070 0.000 2.800 161 N HA -0.454 nan 4.740 nan 0.000 0.250 161 N C -2.020 173.570 175.510 0.134 0.000 1.078 161 N CA 1.338 54.430 53.050 0.069 0.000 0.804 161 N CB -1.382 37.131 38.487 0.044 0.000 1.135 161 N HN 0.277 8.693 8.380 0.059 0.000 0.565 162 Y N 0.307 120.595 120.300 -0.021 0.000 2.406 162 Y HA 0.301 nan 4.550 nan 0.000 0.340 162 Y C -2.471 173.423 175.900 -0.010 0.000 0.975 162 Y CA -2.848 55.238 58.100 -0.024 0.000 1.056 162 Y CB 2.785 41.224 38.460 -0.035 0.000 1.210 162 Y HN -0.671 7.672 8.280 0.179 0.044 0.448 163 P HA -0.059 nan 4.420 nan 0.000 0.266 163 P C -0.453 176.719 177.300 -0.213 0.000 1.195 163 P CA 0.088 63.020 63.100 -0.280 0.000 0.768 163 P CB 0.877 32.395 31.700 -0.303 0.000 0.838 164 A N 4.317 127.085 122.820 -0.086 0.000 1.972 164 A HA -0.238 nan 4.320 nan 0.000 0.219 164 A C 1.923 179.493 177.584 -0.023 0.000 1.169 164 A CA 2.805 54.822 52.037 -0.034 0.000 0.635 164 A CB -0.681 18.308 19.000 -0.019 0.000 0.810 164 A HN 0.437 8.545 8.150 -0.069 0.000 0.446 165 D N -4.624 115.754 120.400 -0.037 0.000 2.310 165 D HA -0.231 nan 4.640 nan 0.000 0.212 165 D C 1.018 177.371 176.300 0.088 0.000 0.965 165 D CA 2.285 56.295 54.000 0.017 0.000 0.879 165 D CB -0.899 39.894 40.800 -0.011 0.000 0.921 165 D HN 0.433 8.746 8.370 -0.066 0.017 0.510 166 R N -2.919 117.583 120.500 0.004 0.000 2.359 166 R HA 0.240 nan 4.340 nan 0.000 0.231 166 R C -0.943 175.580 176.300 0.372 0.000 0.913 166 R CA -0.451 55.712 56.100 0.105 0.000 1.075 166 R CB 0.797 30.971 30.300 -0.211 0.000 1.087 166 R HN -0.699 7.348 8.270 -0.128 0.147 0.515 167 T N 0.925 115.622 114.554 0.237 0.000 2.823 167 T HA 0.509 nan 4.350 nan 0.000 0.279 167 T C -1.616 172.940 174.700 -0.240 0.000 0.998 167 T CA -0.693 61.480 62.100 0.121 0.000 0.994 167 T CB 1.661 70.580 68.868 0.085 0.000 0.960 167 T HN -0.611 7.523 8.240 0.130 0.185 0.448 168 K N 5.865 125.952 120.400 -0.523 0.000 2.507 168 K HA 0.356 nan 4.320 nan 0.000 0.252 168 K C -2.192 174.001 176.600 -0.678 0.000 0.943 168 K CA -0.851 54.913 56.287 -0.872 0.000 0.808 168 K CB 3.271 34.800 32.500 -1.618 0.000 1.142 168 K HN 0.402 8.448 8.250 -0.339 0.000 0.426 169 V N 5.866 125.424 119.914 -0.594 0.000 2.459 169 V HA 0.638 nan 4.120 nan 0.000 0.295 169 V C -0.689 175.115 176.094 -0.484 0.000 1.029 169 V CA -0.970 61.090 62.300 -0.401 0.000 0.874 169 V CB 1.137 32.882 31.823 -0.130 0.000 0.985 169 V HN 0.152 7.994 8.190 -0.581 0.000 0.438 170 F N 7.017 126.899 119.950 -0.113 0.000 2.347 170 F HA 0.308 nan 4.527 nan 0.000 0.366 170 F C -1.609 174.335 175.800 0.240 0.000 1.107 170 F CA -1.530 56.516 58.000 0.076 0.000 1.058 170 F CB 1.534 40.609 39.000 0.124 0.000 1.236 170 F HN 0.928 9.202 8.300 -0.044 0.000 0.456 171 c N 5.570 124.422 118.600 0.421 0.000 2.407 171 c HA 0.297 nan 4.570 nan 0.000 0.328 171 c C -0.924 173.393 174.090 0.378 0.000 1.137 171 c CA -1.487 55.103 56.329 0.436 0.000 1.390 171 c CB 0.949 43.616 42.510 0.260 0.000 1.989 171 c HN 0.611 9.023 8.230 0.304 0.000 0.432 172 K N 6.960 127.611 120.400 0.418 0.000 2.237 172 K HA 0.144 nan 4.320 nan 0.000 0.270 172 K C 0.371 177.055 176.600 0.139 0.000 1.015 172 K CA -0.088 56.310 56.287 0.185 0.000 0.949 172 K CB 1.487 33.978 32.500 -0.013 0.000 0.976 172 K HN 0.173 8.804 8.250 0.635 0.000 0.472 173 T N 1.581 116.188 114.554 0.089 0.000 2.902 173 T HA -0.114 nan 4.350 nan 0.000 0.301 173 T C 1.040 175.775 174.700 0.060 0.000 1.012 173 T CA 2.359 64.500 62.100 0.068 0.000 1.151 173 T CB -0.209 68.688 68.868 0.049 0.000 0.946 173 T HN 0.369 8.655 8.240 0.078 0.000 0.542 174 G N 7.097 115.933 108.800 0.061 0.000 2.217 174 G HA2 -0.345 nan 3.960 nan 0.000 0.246 174 G HA3 -0.345 nan 3.960 nan 0.000 0.246 174 G C -1.103 173.842 174.900 0.075 0.000 0.990 174 G CA -0.268 44.864 45.100 0.054 0.000 0.627 174 G HN 0.327 8.654 8.290 0.062 0.000 0.522 175 D N 2.282 122.751 120.400 0.115 0.000 2.402 175 D HA 0.143 nan 4.640 nan 0.000 0.235 175 D C 1.097 177.459 176.300 0.102 0.000 1.226 175 D CA -1.286 52.814 54.000 0.166 0.000 0.918 175 D CB -0.406 40.591 40.800 0.329 0.000 1.043 175 D HN -0.289 7.990 8.370 0.123 0.164 0.506 176 L N 5.241 126.490 121.223 0.043 0.000 2.187 176 L HA -0.371 nan 4.340 nan 0.000 0.213 176 L C 1.428 178.285 176.870 -0.022 0.000 1.100 176 L CA 2.424 57.267 54.840 0.006 0.000 0.765 176 L CB -0.469 41.584 42.059 -0.010 0.000 0.904 176 L HN -0.125 8.132 8.230 0.044 0.000 0.437 177 V N -5.502 114.377 119.914 -0.058 0.000 2.759 177 V HA -0.210 nan 4.120 nan 0.000 0.256 177 V C 1.687 177.767 176.094 -0.023 0.000 1.080 177 V CA 2.680 64.932 62.300 -0.081 0.000 1.101 177 V CB -1.282 30.433 31.823 -0.179 0.000 0.698 177 V HN -0.466 7.847 8.190 -0.080 -0.171 0.477 178 c N -1.615 117.011 118.600 0.043 0.000 2.562 178 c HA -0.007 nan 4.570 nan 0.000 0.266 178 c C 0.363 174.459 174.090 0.010 0.000 1.382 178 c CA 1.238 57.598 56.329 0.051 0.000 1.742 178 c CB -1.454 41.139 42.510 0.137 0.000 1.812 178 c HN -0.388 7.859 8.230 0.077 0.029 0.559 179 T N 0.294 114.849 114.554 0.002 0.000 3.266 179 T HA 0.189 nan 4.350 nan 0.000 0.278 179 T C 0.555 175.241 174.700 -0.024 0.000 1.010 179 T CA -0.359 61.738 62.100 -0.005 0.000 0.909 179 T CB -0.183 68.693 68.868 0.013 0.000 1.122 179 T HN -0.408 7.627 8.240 0.001 0.205 0.536 180 G N 0.994 109.767 108.800 -0.044 0.000 2.159 180 G HA2 -0.391 nan 3.960 nan 0.000 0.256 180 G HA3 -0.391 nan 3.960 nan 0.000 0.256 180 G C -0.942 173.931 174.900 -0.045 0.000 0.977 180 G CA 0.092 45.162 45.100 -0.050 0.000 0.652 180 G HN -0.280 7.911 8.290 -0.055 0.066 0.531 181 S N -0.409 115.264 115.700 -0.044 0.000 2.718 181 S HA 0.306 nan 4.470 nan 0.000 0.300 181 S C 0.052 174.616 174.600 -0.060 0.000 1.117 181 S CA -1.996 56.178 58.200 -0.043 0.000 1.002 181 S CB 1.210 64.390 63.200 -0.033 0.000 1.092 181 S HN -0.444 7.802 8.310 -0.043 0.038 0.542 182 L N 0.809 121.998 121.223 -0.056 0.000 3.014 182 L HA 0.240 nan 4.340 nan 0.000 0.263 182 L C -0.559 176.269 176.870 -0.069 0.000 1.207 182 L CA -0.689 54.110 54.840 -0.067 0.000 1.017 182 L CB 0.555 42.586 42.059 -0.047 0.000 1.360 182 L HN 0.275 8.479 8.230 -0.043 0.000 0.560 183 I N 1.228 121.761 120.570 -0.062 0.000 2.474 183 I HA -0.037 nan 4.170 nan 0.000 0.287 183 I C -0.429 175.645 176.117 -0.071 0.000 1.048 183 I CA -0.975 60.297 61.300 -0.047 0.000 1.383 183 I CB 0.230 38.215 38.000 -0.025 0.000 1.412 183 I HN -0.538 7.568 8.210 -0.057 0.070 0.531 184 V N 7.161 127.049 119.914 -0.043 0.000 2.334 184 V HA 0.083 nan 4.120 nan 0.000 0.267 184 V C -0.976 175.142 176.094 0.041 0.000 1.040 184 V CA -0.319 61.969 62.300 -0.020 0.000 0.866 184 V CB -0.308 31.542 31.823 0.045 0.000 1.019 184 V HN 0.286 8.463 8.190 -0.021 0.000 0.468 185 A N 7.839 130.696 122.820 0.061 0.000 2.288 185 A HA 0.402 nan 4.320 nan 0.000 0.328 185 A C -0.019 177.634 177.584 0.114 0.000 1.123 185 A CA -1.284 50.797 52.037 0.073 0.000 0.861 185 A CB 1.857 20.889 19.000 0.053 0.000 1.272 185 A HN 0.082 8.262 8.150 0.049 0.000 0.490 186 A N -0.854 122.013 122.820 0.078 0.000 1.917 186 A HA -0.163 nan 4.320 nan 0.000 0.219 186 A C -0.487 177.137 177.584 0.066 0.000 1.182 186 A CA 3.960 56.038 52.037 0.068 0.000 0.633 186 A CB -2.323 16.698 19.000 0.035 0.000 0.819 186 A HN 0.716 8.900 8.150 0.057 0.000 0.448 187 P HA -0.193 nan 4.420 nan 0.000 0.222 187 P C 1.234 178.560 177.300 0.043 0.000 1.147 187 P CA 2.394 65.501 63.100 0.011 0.000 0.790 187 P CB -0.350 31.369 31.700 0.031 0.000 0.780 188 H N -0.927 118.207 119.070 0.108 0.000 2.491 188 H HA -0.147 nan 4.556 nan 0.000 0.290 188 H C 0.708 176.266 175.328 0.382 0.000 1.050 188 H CA 2.512 58.754 56.048 0.322 0.000 1.309 188 H CB 0.119 30.044 29.762 0.272 0.000 1.392 188 H HN -0.302 7.995 8.280 0.280 0.152 0.554 189 L N -3.260 118.067 121.223 0.174 0.000 2.741 189 L HA 0.112 nan 4.340 nan 0.000 0.237 189 L C -0.382 176.456 176.870 -0.054 0.000 1.178 189 L CA -0.872 54.017 54.840 0.082 0.000 0.973 189 L CB -0.618 41.495 42.059 0.089 0.000 1.255 189 L HN -0.559 7.605 8.230 0.154 0.158 0.498 190 A N -1.985 120.719 122.820 -0.193 0.000 2.630 190 A HA 0.333 nan 4.320 nan 0.000 0.290 190 A C -0.197 177.163 177.584 -0.372 0.000 1.267 190 A CA -0.015 51.866 52.037 -0.260 0.000 0.950 190 A CB -0.062 18.799 19.000 -0.233 0.000 1.144 190 A HN -0.707 7.122 8.150 -0.265 0.162 0.527 191 Y N -2.518 117.681 120.300 -0.167 0.000 2.490 191 Y HA -0.110 nan 4.550 nan 0.000 0.281 191 Y C 1.350 177.058 175.900 -0.320 0.000 1.174 191 Y CA -0.073 57.891 58.100 -0.227 0.000 1.295 191 Y CB -0.719 37.548 38.460 -0.321 0.000 1.062 191 Y HN -0.103 8.032 8.280 -0.142 0.060 0.522 192 G N 0.982 109.678 108.800 -0.174 0.000 2.553 192 G HA2 -0.356 nan 3.960 nan 0.000 0.218 192 G HA3 -0.356 nan 3.960 nan 0.000 0.218 192 G C -1.225 173.589 174.900 -0.143 0.000 1.195 192 G CA 2.603 47.595 45.100 -0.179 0.000 0.779 192 G HN 0.614 8.739 8.290 -0.166 0.065 0.577 193 P HA -0.168 nan 4.420 nan 0.000 0.216 193 P C 1.161 178.419 177.300 -0.071 0.000 1.150 193 P CA 2.755 65.814 63.100 -0.069 0.000 0.837 193 P CB -0.274 31.399 31.700 -0.045 0.000 0.786 194 D N -2.323 118.025 120.400 -0.086 0.000 2.117 194 D HA -0.254 nan 4.640 nan 0.000 0.197 194 D C 1.827 178.027 176.300 -0.168 0.000 0.987 194 D CA 3.258 57.154 54.000 -0.173 0.000 0.829 194 D CB -0.672 39.973 40.800 -0.258 0.000 0.961 194 D HN -0.706 7.613 8.370 -0.068 0.011 0.460 195 A N -1.191 121.522 122.820 -0.178 0.000 2.015 195 A HA -0.199 nan 4.320 nan 0.000 0.219 195 A C 1.091 178.614 177.584 -0.101 0.000 1.163 195 A CA 2.379 54.312 52.037 -0.173 0.000 0.646 195 A CB -0.460 18.286 19.000 -0.423 0.000 0.806 195 A HN -0.192 7.818 8.150 -0.232 0.000 0.448 196 R N -3.552 116.888 120.500 -0.099 0.000 2.200 196 R HA -0.082 nan 4.340 nan 0.000 0.208 196 R C 0.884 177.161 176.300 -0.038 0.000 1.033 196 R CA 1.661 57.719 56.100 -0.069 0.000 1.000 196 R CB 0.502 30.762 30.300 -0.067 0.000 0.906 196 R HN -0.429 7.652 8.270 -0.115 0.120 0.462 197 G N -1.930 106.857 108.800 -0.022 0.000 2.443 197 G HA2 0.434 nan 3.960 nan 0.000 0.188 197 G HA3 0.434 nan 3.960 nan 0.000 0.188 197 G C -1.933 173.004 174.900 0.060 0.000 1.654 197 G CA 0.364 45.471 45.100 0.012 0.000 0.685 197 G HN -0.394 7.764 8.290 -0.039 0.109 0.694 198 P HA -0.149 nan 4.420 nan 0.000 0.218 198 P C 1.107 178.606 177.300 0.331 0.000 1.148 198 P CA 2.348 65.585 63.100 0.229 0.000 0.822 198 P CB -0.232 31.673 31.700 0.341 0.000 0.784 199 A N -1.178 121.752 122.820 0.183 0.000 1.845 199 A HA -0.122 nan 4.320 nan 0.000 0.215 199 A C -0.878 176.861 177.584 0.257 0.000 1.195 199 A CA 4.864 57.064 52.037 0.271 0.000 0.616 199 A CB -2.681 16.437 19.000 0.197 0.000 0.832 199 A HN 0.368 8.513 8.150 -0.007 0.000 0.443 200 P HA -0.220 nan 4.420 nan 0.000 0.218 200 P C 1.611 178.955 177.300 0.072 0.000 1.149 200 P CA 2.602 65.732 63.100 0.050 0.000 0.817 200 P CB -0.596 31.088 31.700 -0.026 0.000 0.785 201 E N -0.543 119.721 120.200 0.107 0.000 2.077 201 E HA -0.357 nan 4.350 nan 0.000 0.193 201 E C 2.003 178.687 176.600 0.139 0.000 0.989 201 E CA 3.181 59.639 56.400 0.096 0.000 0.800 201 E CB -0.204 29.564 29.700 0.112 0.000 0.746 201 E HN -0.162 8.259 8.360 0.117 0.009 0.452 202 F N 0.749 120.753 119.950 0.090 0.000 2.075 202 F HA -0.346 nan 4.527 nan 0.000 0.297 202 F C 1.489 177.339 175.800 0.083 0.000 1.113 202 F CA 3.408 61.462 58.000 0.089 0.000 1.218 202 F CB 0.214 39.285 39.000 0.119 0.000 0.984 202 F HN -0.189 8.348 8.300 0.394 0.000 0.472 203 L N -1.262 120.036 121.223 0.125 0.000 2.012 203 L HA -0.526 nan 4.340 nan 0.000 0.210 203 L C 2.204 179.081 176.870 0.012 0.000 1.073 203 L CA 3.597 58.458 54.840 0.036 0.000 0.748 203 L CB -0.343 41.775 42.059 0.098 0.000 0.891 203 L HN -0.160 8.260 8.230 0.317 0.000 0.431 204 I N -1.906 118.687 120.570 0.038 0.000 2.226 204 I HA -0.623 nan 4.170 nan 0.000 0.245 204 I C 1.785 177.918 176.117 0.026 0.000 1.100 204 I CA 4.493 65.835 61.300 0.069 0.000 1.374 204 I CB -0.392 37.547 38.000 -0.101 0.000 1.057 204 I HN 0.221 8.448 8.210 0.028 0.000 0.413 205 E N 0.332 120.496 120.200 -0.061 0.000 2.077 205 E HA -0.415 nan 4.350 nan 0.000 0.193 205 E C 2.526 179.046 176.600 -0.134 0.000 0.989 205 E CA 3.535 59.881 56.400 -0.090 0.000 0.800 205 E CB -0.185 29.450 29.700 -0.108 0.000 0.746 205 E HN -0.368 7.953 8.360 -0.066 0.000 0.452 206 K N -1.640 118.607 120.400 -0.255 0.000 2.097 206 K HA -0.201 nan 4.320 nan 0.000 0.205 206 K C 2.771 179.313 176.600 -0.098 0.000 1.050 206 K CA 2.135 58.274 56.287 -0.247 0.000 0.938 206 K CB -0.412 31.836 32.500 -0.419 0.000 0.718 206 K HN -0.277 7.765 8.250 -0.346 0.000 0.442 207 V N 0.251 120.148 119.914 -0.029 0.000 2.307 207 V HA -0.388 nan 4.120 nan 0.000 0.245 207 V C 2.028 178.134 176.094 0.020 0.000 1.045 207 V CA 4.487 66.790 62.300 0.006 0.000 1.024 207 V CB -0.653 31.203 31.823 0.054 0.000 0.651 207 V HN 0.059 8.240 8.190 -0.016 0.000 0.449 208 R N -1.456 119.081 120.500 0.062 0.000 2.148 208 R HA -0.326 nan 4.340 nan 0.000 0.227 208 R C 2.349 178.651 176.300 0.004 0.000 1.103 208 R CA 3.290 59.419 56.100 0.049 0.000 0.983 208 R CB -0.395 29.939 30.300 0.056 0.000 0.874 208 R HN 0.232 8.553 8.270 0.084 0.000 0.451 209 A N -0.569 122.237 122.820 -0.022 0.000 1.940 209 A HA -0.193 nan 4.320 nan 0.000 0.219 209 A C 1.385 178.952 177.584 -0.028 0.000 1.176 209 A CA 2.971 54.988 52.037 -0.033 0.000 0.631 209 A CB -0.419 18.548 19.000 -0.056 0.000 0.814 209 A HN -0.013 8.008 8.150 -0.033 0.109 0.446 210 V N -6.410 113.487 119.914 -0.029 0.000 2.825 210 V HA 0.038 nan 4.120 nan 0.000 0.246 210 V C 1.523 177.602 176.094 -0.025 0.000 1.068 210 V CA 1.403 63.686 62.300 -0.028 0.000 1.088 210 V CB 0.099 31.903 31.823 -0.031 0.000 0.733 210 V HN -0.570 7.596 8.190 -0.032 0.004 0.468 211 R N -1.168 119.319 120.500 -0.022 0.000 2.254 211 R HA 0.180 nan 4.340 nan 0.000 0.195 211 R C 0.801 177.097 176.300 -0.008 0.000 0.957 211 R CA -0.090 55.996 56.100 -0.023 0.000 1.024 211 R CB 0.764 31.041 30.300 -0.038 0.000 0.952 211 R HN 0.373 8.632 8.270 -0.019 0.000 0.484 212 G N 0.300 109.100 108.800 0.000 0.000 2.553 212 G HA2 -0.340 nan 3.960 nan 0.000 0.242 212 G HA3 -0.340 nan 3.960 nan 0.000 0.242 212 G C -2.123 172.789 174.900 0.021 0.000 1.277 212 G CA -0.139 44.964 45.100 0.005 0.000 0.910 212 G HN -0.077 8.075 8.290 -0.002 0.137 0.576 213 S N 0.000 115.711 115.700 0.018 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.217 58.200 0.028 0.000 1.107 213 S CB 0.000 63.221 63.200 0.035 0.000 0.593 213 S HN 0.000 8.316 8.310 0.010 0.000 0.517