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 1cub_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 PHLAYGPDAE 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 0.000 176.302 176.300 0.003 0.000 0.893 17 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 17 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 18 T N -2.265 112.293 114.554 0.005 0.000 3.118 18 T HA 0.044 nan 4.350 nan 0.000 0.260 18 T C -0.847 173.868 174.700 0.025 0.000 1.139 18 T CA 0.811 62.921 62.100 0.016 0.000 1.085 18 T CB 0.236 69.113 68.868 0.016 0.000 0.934 18 T HN 0.062 8.304 8.240 0.002 0.000 0.518 19 T N 3.189 117.752 114.554 0.016 0.000 2.840 19 T HA 0.173 nan 4.350 nan 0.000 0.287 19 T C -1.165 173.541 174.700 0.010 0.000 0.991 19 T CA -0.137 61.971 62.100 0.014 0.000 0.964 19 T CB 1.263 70.132 68.868 0.002 0.000 0.954 19 T HN -0.411 7.835 8.240 0.010 0.000 0.438 20 R N 4.759 125.269 120.500 0.015 0.000 2.514 20 R HA 0.241 nan 4.340 nan 0.000 0.296 20 R C -1.781 174.510 176.300 -0.015 0.000 1.012 20 R CA -1.223 54.881 56.100 0.006 0.000 0.897 20 R CB 2.907 33.230 30.300 0.038 0.000 1.184 20 R HN 0.227 8.511 8.270 0.024 0.000 0.440 21 D N 5.378 125.746 120.400 -0.054 0.000 2.957 21 D HA 0.237 nan 4.640 nan 0.000 0.352 21 D C -0.150 176.048 176.300 -0.171 0.000 1.352 21 D CA -0.181 53.766 54.000 -0.087 0.000 0.831 21 D CB 1.268 42.019 40.800 -0.080 0.000 1.147 21 D HN 0.455 8.788 8.370 -0.062 0.000 0.467 22 D N 1.667 121.953 120.400 -0.190 0.000 2.149 22 D HA -0.275 nan 4.640 nan 0.000 0.198 22 D C 1.765 177.618 176.300 -0.745 0.000 0.990 22 D CA 3.740 57.478 54.000 -0.436 0.000 0.839 22 D CB -0.250 40.364 40.800 -0.310 0.000 0.948 22 D HN -0.012 8.299 8.370 -0.099 0.000 0.460 23 L N -1.700 119.310 121.223 -0.355 0.000 2.044 23 L HA -0.209 nan 4.340 nan 0.000 0.205 23 L C 1.324 178.047 176.870 -0.245 0.000 1.075 23 L CA 3.413 58.112 54.840 -0.236 0.000 0.747 23 L CB -0.126 41.959 42.059 0.043 0.000 0.903 23 L HN -0.261 7.844 8.230 -0.175 0.019 0.435 24 I N -1.958 118.506 120.570 -0.176 0.000 2.226 24 I HA -0.500 nan 4.170 nan 0.000 0.245 24 I C 1.924 177.941 176.117 -0.168 0.000 1.100 24 I CA 3.383 64.605 61.300 -0.129 0.000 1.374 24 I CB -0.216 37.729 38.000 -0.092 0.000 1.057 24 I HN -0.424 7.693 8.210 -0.155 0.000 0.413 25 N N -1.430 117.126 118.700 -0.241 0.000 2.416 25 N HA -0.059 nan 4.740 nan 0.000 0.177 25 N C 0.818 176.143 175.510 -0.309 0.000 1.036 25 N CA 0.726 53.637 53.050 -0.231 0.000 0.901 25 N CB 0.111 38.469 38.487 -0.214 0.000 0.976 25 N HN -0.242 7.976 8.380 -0.268 0.000 0.444 26 G N 0.038 108.487 108.800 -0.585 0.000 2.491 26 G HA2 -0.126 nan 3.960 nan 0.000 0.238 26 G HA3 -0.126 nan 3.960 nan 0.000 0.238 26 G C -1.878 172.936 174.900 -0.143 0.000 1.277 26 G CA -0.208 44.451 45.100 -0.735 0.000 0.851 26 G HN -0.436 7.247 8.290 -0.698 0.188 0.573 27 N N 1.756 120.525 118.700 0.114 0.000 2.422 27 N HA 0.047 nan 4.740 nan 0.000 0.264 27 N C 0.952 176.631 175.510 0.281 0.000 1.063 27 N CA 0.517 53.668 53.050 0.168 0.000 0.959 27 N CB 1.144 39.712 38.487 0.134 0.000 1.087 27 N HN 0.165 8.648 8.380 0.172 0.000 0.483 28 S N 6.555 122.370 115.700 0.192 0.000 2.419 28 S HA -0.275 nan 4.470 nan 0.000 0.235 28 S C 1.225 175.893 174.600 0.113 0.000 1.019 28 S CA 2.968 61.268 58.200 0.167 0.000 0.982 28 S CB 0.022 63.285 63.200 0.104 0.000 0.789 28 S HN 0.805 9.194 8.310 0.133 0.000 0.490 29 A N -0.034 122.845 122.820 0.098 0.000 2.066 29 A HA 0.026 nan 4.320 nan 0.000 0.218 29 A C 0.246 177.866 177.584 0.060 0.000 1.157 29 A CA 1.699 53.774 52.037 0.064 0.000 0.670 29 A CB -0.021 19.012 19.000 0.054 0.000 0.804 29 A HN 0.034 8.214 8.150 0.105 0.032 0.453 30 S N -2.662 113.100 115.700 0.103 0.000 2.272 30 S HA 0.189 nan 4.470 nan 0.000 0.207 30 S C -0.496 174.121 174.600 0.028 0.000 1.336 30 S CA -0.989 57.257 58.200 0.077 0.000 1.259 30 S CB 0.120 63.386 63.200 0.110 0.000 1.130 30 S HN -0.349 7.909 8.310 0.163 0.150 0.444 31 c N 1.445 119.977 118.600 -0.114 0.000 2.634 31 c HA -0.119 nan 4.570 nan 0.000 0.417 31 c C 0.663 174.345 174.090 -0.680 0.000 1.334 31 c CA 1.430 57.454 56.329 -0.507 0.000 1.829 31 c CB -0.064 42.257 42.510 -0.315 0.000 2.665 31 c HN 0.040 8.236 8.230 -0.056 0.000 0.614 32 A N 4.263 126.303 122.820 -1.300 0.000 2.313 32 A HA 0.068 nan 4.320 nan 0.000 0.261 32 A C -0.574 176.686 177.584 -0.540 0.000 1.090 32 A CA -0.317 51.190 52.037 -0.884 0.000 0.807 32 A CB 0.834 19.124 19.000 -1.184 0.000 1.055 32 A HN 0.333 7.062 8.150 -2.368 0.000 0.492 33 D N -0.765 119.418 120.400 -0.363 0.000 2.234 33 D HA -0.009 nan 4.640 nan 0.000 0.205 33 D C -0.452 175.676 176.300 -0.287 0.000 0.962 33 D CA 2.372 56.204 54.000 -0.280 0.000 0.855 33 D CB 0.885 41.543 40.800 -0.237 0.000 0.951 33 D HN -0.084 8.090 8.370 -0.327 0.000 0.500 34 V N -1.875 117.842 119.914 -0.329 0.000 2.588 34 V HA 0.607 nan 4.120 nan 0.000 0.304 34 V C -1.851 174.178 176.094 -0.109 0.000 1.042 34 V CA -0.968 61.171 62.300 -0.268 0.000 0.877 34 V CB 2.701 34.221 31.823 -0.506 0.000 0.996 34 V HN -0.711 7.241 8.190 -0.353 0.026 0.425 35 I N 4.583 125.166 120.570 0.022 0.000 2.418 35 I HA 0.659 nan 4.170 nan 0.000 0.287 35 I C -2.144 174.137 176.117 0.273 0.000 1.008 35 I CA -1.275 60.129 61.300 0.174 0.000 1.104 35 I CB 2.789 40.894 38.000 0.176 0.000 1.264 35 I HN 0.444 8.661 8.210 0.011 0.000 0.438 36 F N 9.106 129.138 119.950 0.137 0.000 2.388 36 F HA 0.634 nan 4.527 nan 0.000 0.358 36 F C -2.553 173.332 175.800 0.141 0.000 1.122 36 F CA -2.551 55.537 58.000 0.147 0.000 1.056 36 F CB 2.321 41.412 39.000 0.151 0.000 1.155 36 F HN 0.690 9.237 8.300 0.411 0.000 0.461 37 I N 8.566 128.975 120.570 -0.268 0.000 2.339 37 I HA 0.428 nan 4.170 nan 0.000 0.290 37 I C -2.572 173.242 176.117 -0.505 0.000 0.994 37 I CA -0.984 60.101 61.300 -0.358 0.000 1.191 37 I CB 1.438 39.207 38.000 -0.384 0.000 1.343 37 I HN 0.575 8.731 8.210 -0.089 0.000 0.458 38 Y N 9.343 129.300 120.300 -0.571 0.000 2.425 38 Y HA 0.468 nan 4.550 nan 0.000 0.344 38 Y C -2.961 172.839 175.900 -0.167 0.000 0.969 38 Y CA -2.067 55.774 58.100 -0.431 0.000 1.052 38 Y CB 4.398 42.547 38.460 -0.517 0.000 1.215 38 Y HN 0.475 8.600 8.280 -0.257 0.000 0.451 39 A N 6.231 128.581 122.820 -0.784 0.000 2.303 39 A HA 0.587 nan 4.320 nan 0.000 0.320 39 A C -2.168 175.093 177.584 -0.538 0.000 1.192 39 A CA -1.953 49.803 52.037 -0.469 0.000 0.821 39 A CB 2.245 21.015 19.000 -0.384 0.000 1.188 39 A HN 0.663 8.257 8.150 -0.926 0.000 0.492 40 R N 2.273 122.738 120.500 -0.058 0.000 2.652 40 R HA 0.411 nan 4.340 nan 0.000 0.271 40 R C 0.132 176.529 176.300 0.162 0.000 1.129 40 R CA -1.007 55.167 56.100 0.122 0.000 1.200 40 R CB 1.054 31.468 30.300 0.190 0.000 1.146 40 R HN 0.394 8.736 8.270 0.120 0.000 0.581 41 G N -2.164 106.752 108.800 0.192 0.000 2.557 41 G HA2 0.144 nan 3.960 nan 0.000 0.292 41 G HA3 0.144 nan 3.960 nan 0.000 0.292 41 G C -1.218 173.692 174.900 0.016 0.000 1.237 41 G CA -1.940 43.162 45.100 0.002 0.000 0.978 41 G HN -0.043 8.768 8.290 0.327 -0.325 0.498 42 S N -0.914 114.775 115.700 -0.018 0.000 2.549 42 S HA -0.150 nan 4.470 nan 0.000 0.286 42 S C 0.900 175.496 174.600 -0.006 0.000 1.314 42 S CA 2.342 60.533 58.200 -0.015 0.000 1.062 42 S CB 0.182 63.383 63.200 0.001 0.000 0.865 42 S HN 0.322 8.595 8.310 -0.062 0.000 0.498 43 T N 2.414 116.944 114.554 -0.039 0.000 7.366 43 T HA -0.345 nan 4.350 nan 0.000 0.298 43 T C 0.065 174.761 174.700 -0.007 0.000 2.046 43 T CA 1.677 63.762 62.100 -0.024 0.000 3.126 43 T CB -1.191 67.678 68.868 0.002 0.000 2.130 43 T HN 0.323 8.517 8.240 -0.077 0.000 1.215 44 E N 0.969 121.172 120.200 0.005 0.000 2.374 44 E HA 0.072 nan 4.350 nan 0.000 0.260 44 E C -0.240 176.364 176.600 0.006 0.000 1.101 44 E CA -0.042 56.380 56.400 0.035 0.000 0.907 44 E CB 1.479 31.237 29.700 0.097 0.000 1.014 44 E HN -0.728 7.559 8.360 -0.005 0.069 0.427 45 T N -2.054 112.511 114.554 0.018 0.000 2.874 45 T HA 0.153 nan 4.350 nan 0.000 0.281 45 T C 0.906 175.614 174.700 0.013 0.000 0.994 45 T CA -0.924 61.180 62.100 0.005 0.000 1.015 45 T CB 1.429 70.300 68.868 0.006 0.000 1.028 45 T HN 0.157 8.416 8.240 0.031 0.000 0.523 46 G N 3.806 112.607 108.800 0.002 0.000 2.582 46 G HA2 -0.350 nan 3.960 nan 0.000 0.288 46 G HA3 -0.350 nan 3.960 nan 0.000 0.288 46 G C -0.412 174.498 174.900 0.017 0.000 1.247 46 G CA 1.227 46.332 45.100 0.009 0.000 0.972 46 G HN 0.114 8.400 8.290 -0.007 0.000 0.557 47 N N 0.167 118.892 118.700 0.041 0.000 2.171 47 N HA 0.154 nan 4.740 nan 0.000 0.212 47 N C 0.408 176.003 175.510 0.141 0.000 1.184 47 N CA -0.009 53.081 53.050 0.067 0.000 0.888 47 N CB 1.606 40.122 38.487 0.048 0.000 1.038 47 N HN -0.132 8.272 8.380 0.040 0.000 0.517 48 L N -2.323 118.989 121.223 0.148 0.000 2.717 48 L HA 0.219 nan 4.340 nan 0.000 0.239 48 L C 0.047 177.054 176.870 0.230 0.000 1.086 48 L CA 0.122 55.098 54.840 0.226 0.000 0.897 48 L CB 1.255 43.375 42.059 0.103 0.000 1.214 48 L HN -0.224 8.064 8.230 0.097 0.000 0.508 49 G N -2.044 106.840 108.800 0.141 0.000 2.564 49 G HA2 -0.497 nan 3.960 nan 0.000 0.273 49 G HA3 -0.497 nan 3.960 nan 0.000 0.273 49 G C -0.234 174.699 174.900 0.054 0.000 1.242 49 G CA 0.956 46.127 45.100 0.118 0.000 0.951 49 G HN -0.356 7.996 8.290 0.103 0.000 0.564 50 T N -3.050 111.523 114.554 0.031 0.000 2.942 50 T HA -0.000 nan 4.350 nan 0.000 0.265 50 T C 1.543 176.159 174.700 -0.140 0.000 1.062 50 T CA 2.317 64.385 62.100 -0.054 0.000 1.139 50 T CB 0.165 68.991 68.868 -0.070 0.000 0.883 50 T HN -0.209 8.445 8.240 0.078 -0.367 0.468 51 L N -0.358 120.746 121.223 -0.199 0.000 2.298 51 L HA 0.274 nan 4.340 nan 0.000 0.209 51 L C 1.795 178.458 176.870 -0.345 0.000 1.084 51 L CA 0.958 55.591 54.840 -0.344 0.000 0.816 51 L CB -0.098 41.602 42.059 -0.598 0.000 0.967 51 L HN -0.422 7.738 8.230 -0.117 0.000 0.460 52 G N -0.171 108.402 108.800 -0.377 0.000 2.513 52 G HA2 -0.245 nan 3.960 nan 0.000 0.219 52 G HA3 -0.245 nan 3.960 nan 0.000 0.219 52 G C -1.842 172.945 174.900 -0.187 0.000 1.160 52 G CA 3.319 48.138 45.100 -0.470 0.000 0.767 52 G HN -0.301 7.859 8.290 -0.215 0.000 0.571 53 P HA -0.165 nan 4.420 nan 0.000 0.216 53 P C 1.794 179.050 177.300 -0.073 0.000 1.150 53 P CA 3.105 66.168 63.100 -0.062 0.000 0.837 53 P CB -0.239 31.432 31.700 -0.048 0.000 0.786 54 S N -1.024 114.612 115.700 -0.108 0.000 2.368 54 S HA -0.270 nan 4.470 nan 0.000 0.224 54 S C 2.167 176.707 174.600 -0.100 0.000 1.029 54 S CA 3.416 61.554 58.200 -0.102 0.000 0.988 54 S CB -0.263 62.861 63.200 -0.127 0.000 0.838 54 S HN -0.659 7.571 8.310 -0.134 0.000 0.462 55 I N 1.281 121.777 120.570 -0.123 0.000 2.179 55 I HA -0.487 nan 4.170 nan 0.000 0.242 55 I C 1.360 177.404 176.117 -0.121 0.000 1.088 55 I CA 3.689 64.916 61.300 -0.122 0.000 1.357 55 I CB -0.273 37.649 38.000 -0.129 0.000 1.051 55 I HN -0.764 7.351 8.210 -0.157 0.000 0.409 56 A N -0.901 121.878 122.820 -0.068 0.000 1.883 56 A HA -0.391 nan 4.320 nan 0.000 0.217 56 A C 2.038 179.613 177.584 -0.014 0.000 1.186 56 A CA 3.506 55.535 52.037 -0.013 0.000 0.624 56 A CB -0.832 18.197 19.000 0.049 0.000 0.822 56 A HN 0.192 8.306 8.150 -0.060 0.000 0.444 57 S N -1.773 113.911 115.700 -0.027 0.000 2.399 57 S HA -0.359 nan 4.470 nan 0.000 0.231 57 S C 2.328 176.904 174.600 -0.039 0.000 1.022 57 S CA 3.735 61.920 58.200 -0.024 0.000 0.983 57 S CB -0.482 62.702 63.200 -0.027 0.000 0.803 57 S HN -0.225 8.063 8.310 -0.037 0.000 0.480 58 N N 3.059 121.723 118.700 -0.059 0.000 2.216 58 N HA -0.152 nan 4.740 nan 0.000 0.183 58 N C 2.278 177.724 175.510 -0.107 0.000 1.017 58 N CA 3.172 56.174 53.050 -0.079 0.000 0.861 58 N CB 0.134 38.574 38.487 -0.079 0.000 0.986 58 N HN -0.856 7.470 8.380 -0.063 0.016 0.428 59 L N -0.269 120.903 121.223 -0.084 0.000 2.093 59 L HA -0.370 nan 4.340 nan 0.000 0.208 59 L C 1.758 178.635 176.870 0.011 0.000 1.085 59 L CA 3.576 58.390 54.840 -0.043 0.000 0.755 59 L CB -0.354 41.725 42.059 0.033 0.000 0.904 59 L HN -0.159 7.947 8.230 -0.078 0.077 0.435 60 E N -0.908 119.308 120.200 0.026 0.000 2.150 60 E HA -0.342 nan 4.350 nan 0.000 0.193 60 E C 3.156 179.755 176.600 -0.001 0.000 0.985 60 E CA 3.070 59.500 56.400 0.051 0.000 0.814 60 E CB -0.367 29.363 29.700 0.050 0.000 0.752 60 E HN 0.107 8.473 8.360 0.011 0.000 0.466 61 S N -0.184 115.485 115.700 -0.051 0.000 2.368 61 S HA -0.243 nan 4.470 nan 0.000 0.224 61 S C 1.370 175.898 174.600 -0.120 0.000 1.029 61 S CA 3.117 61.275 58.200 -0.070 0.000 0.988 61 S CB -0.110 63.045 63.200 -0.075 0.000 0.838 61 S HN -0.489 7.700 8.310 -0.056 0.088 0.462 62 A N 0.539 123.216 122.820 -0.239 0.000 1.898 62 A HA -0.102 nan 4.320 nan 0.000 0.214 62 A C 1.631 178.971 177.584 -0.406 0.000 1.183 62 A CA 2.569 54.354 52.037 -0.420 0.000 0.622 62 A CB 0.194 18.750 19.000 -0.740 0.000 0.824 62 A HN -0.582 7.421 8.150 -0.244 0.000 0.444 63 F N -5.335 114.604 119.950 -0.019 0.000 2.731 63 F HA 0.028 nan 4.527 nan 0.000 0.298 63 F C -0.233 175.562 175.800 -0.008 0.000 1.106 63 F CA -0.868 57.122 58.000 -0.017 0.000 1.329 63 F CB 1.453 40.441 39.000 -0.020 0.000 1.100 63 F HN -0.299 7.861 8.300 -0.233 0.000 0.592 64 G N -0.948 107.931 108.800 0.131 0.000 2.705 64 G HA2 -0.262 nan 3.960 nan 0.000 0.686 64 G HA3 -0.262 nan 3.960 nan 0.000 0.686 64 G C 0.770 175.738 174.900 0.113 0.000 1.285 64 G CA -0.632 44.524 45.100 0.093 0.000 0.800 64 G HN -0.489 7.752 8.290 0.073 0.093 0.611 65 K N 2.232 122.685 120.400 0.090 0.000 2.152 65 K HA -0.288 nan 4.320 nan 0.000 0.206 65 K C 0.705 177.385 176.600 0.134 0.000 1.048 65 K CA 2.450 58.801 56.287 0.106 0.000 0.933 65 K CB -0.403 32.146 32.500 0.082 0.000 0.721 65 K HN 0.503 8.794 8.250 0.069 0.000 0.447 66 D N -4.711 115.754 120.400 0.108 0.000 2.339 66 D HA 0.093 nan 4.640 nan 0.000 0.217 66 D C 0.736 177.063 176.300 0.043 0.000 1.050 66 D CA 0.850 54.914 54.000 0.107 0.000 0.856 66 D CB -0.046 40.803 40.800 0.081 0.000 0.922 66 D HN -0.024 8.376 8.370 0.088 0.023 0.518 67 G N -1.577 107.255 108.800 0.054 0.000 2.838 67 G HA2 0.016 nan 3.960 nan 0.000 0.210 67 G HA3 0.016 nan 3.960 nan 0.000 0.210 67 G C -2.063 172.791 174.900 -0.078 0.000 1.153 67 G CA 0.299 45.394 45.100 -0.009 0.000 0.778 67 G HN -0.362 7.805 8.290 0.099 0.182 0.539 68 V N -1.898 118.035 119.914 0.031 0.000 2.808 68 V HA 0.593 nan 4.120 nan 0.000 0.308 68 V C -1.962 174.288 176.094 0.260 0.000 1.099 68 V CA -1.699 60.633 62.300 0.052 0.000 0.920 68 V CB 2.468 34.379 31.823 0.146 0.000 1.014 68 V HN -0.873 7.343 8.190 0.110 0.040 0.425 69 W N 7.146 128.483 121.300 0.062 0.000 2.429 69 W HA 0.407 nan 4.660 nan 0.000 0.314 69 W C -1.196 175.399 176.519 0.127 0.000 1.062 69 W CA -3.993 53.396 57.345 0.075 0.000 1.211 69 W CB 2.079 31.569 29.460 0.050 0.000 1.305 69 W HN 0.481 8.786 8.180 0.208 0.000 0.476 70 I N 3.912 124.672 120.570 0.318 0.000 2.336 70 I HA 0.512 nan 4.170 nan 0.000 0.292 70 I C -1.814 174.393 176.117 0.150 0.000 0.991 70 I CA -2.240 59.230 61.300 0.283 0.000 1.227 70 I CB 0.112 38.258 38.000 0.243 0.000 1.366 70 I HN 0.491 9.226 8.210 0.260 -0.369 0.466 71 Q N 7.777 127.637 119.800 0.099 0.000 2.290 71 Q HA 0.523 nan 4.340 nan 0.000 0.269 71 Q C -1.561 174.420 176.000 -0.031 0.000 1.016 71 Q CA -1.891 53.918 55.803 0.010 0.000 0.754 71 Q CB 3.518 32.250 28.738 -0.010 0.000 1.247 71 Q HN 0.823 9.157 8.270 0.107 0.000 0.451 72 G N 3.501 112.304 108.800 0.004 0.000 2.476 72 G HA2 0.503 nan 3.960 nan 0.000 0.286 72 G HA3 0.503 nan 3.960 nan 0.000 0.286 72 G C -1.695 173.195 174.900 -0.016 0.000 1.177 72 G CA -1.414 43.703 45.100 0.029 0.000 0.870 72 G HN -0.016 8.280 8.290 0.010 0.000 0.528 73 V N 2.265 122.172 119.914 -0.011 0.000 2.356 73 V HA 0.087 nan 4.120 nan 0.000 0.258 73 V C -0.503 175.655 176.094 0.107 0.000 1.065 73 V CA 0.437 62.735 62.300 -0.004 0.000 0.935 73 V CB -1.634 30.144 31.823 -0.076 0.000 1.061 73 V HN -0.102 8.088 8.190 0.001 0.000 0.484 74 G N 4.375 113.206 108.800 0.052 0.000 3.392 74 G HA2 0.289 nan 3.960 nan 0.000 0.188 74 G HA3 0.289 nan 3.960 nan 0.000 0.188 74 G C -0.448 174.482 174.900 0.051 0.000 1.485 74 G CA -0.467 44.662 45.100 0.047 0.000 0.943 74 G HN -0.412 7.884 8.290 0.010 0.000 0.627 75 G N 1.218 110.028 108.800 0.018 0.000 2.660 75 G HA2 -0.425 nan 3.960 nan 0.000 0.321 75 G HA3 -0.425 nan 3.960 nan 0.000 0.321 75 G C 0.205 175.122 174.900 0.028 0.000 1.246 75 G CA 0.948 46.057 45.100 0.016 0.000 1.000 75 G HN -0.189 8.104 8.290 0.004 0.000 0.550 76 A N 3.042 125.887 122.820 0.042 0.000 2.172 76 A HA -0.119 nan 4.320 nan 0.000 0.216 76 A C 0.158 177.806 177.584 0.106 0.000 1.154 76 A CA 0.891 52.959 52.037 0.052 0.000 0.701 76 A CB 0.297 19.322 19.000 0.041 0.000 0.789 76 A HN -0.312 8.151 8.150 0.035 -0.292 0.465 77 Y N 0.387 120.668 120.300 -0.031 0.000 2.585 77 Y HA -0.071 nan 4.550 nan 0.000 0.354 77 Y C -0.545 175.339 175.900 -0.026 0.000 1.024 77 Y CA -2.182 55.898 58.100 -0.033 0.000 1.321 77 Y CB -0.208 38.224 38.460 -0.048 0.000 1.151 77 Y HN -0.493 7.837 8.280 0.179 0.057 0.525 78 R N 7.666 128.050 120.500 -0.195 0.000 2.276 78 R HA -0.094 nan 4.340 nan 0.000 0.196 78 R C -0.830 175.218 176.300 -0.420 0.000 0.961 78 R CA -0.379 55.569 56.100 -0.253 0.000 1.024 78 R CB -0.286 29.951 30.300 -0.105 0.000 0.940 78 R HN -0.022 8.242 8.270 -0.011 0.000 0.480 79 A N -1.459 120.922 122.820 -0.732 0.000 2.739 79 A HA -0.239 nan 4.320 nan 0.000 0.296 79 A C -0.804 176.667 177.584 -0.190 0.000 1.488 79 A CA 0.411 52.100 52.037 -0.581 0.000 0.746 79 A CB -1.525 17.090 19.000 -0.643 0.000 1.047 79 A HN 0.117 7.718 8.150 -0.838 0.046 0.477 80 T N 1.039 115.536 114.554 -0.096 0.000 2.779 80 T HA 0.062 nan 4.350 nan 0.000 0.296 80 T C 1.135 175.830 174.700 -0.009 0.000 0.938 80 T CA 0.182 62.258 62.100 -0.042 0.000 1.119 80 T CB 0.457 69.312 68.868 -0.021 0.000 0.891 80 T HN -0.063 8.131 8.240 -0.076 0.000 0.526 81 L N 8.140 129.357 121.223 -0.011 0.000 2.021 81 L HA -0.275 nan 4.340 nan 0.000 0.215 81 L C 1.648 178.520 176.870 0.004 0.000 1.074 81 L CA 3.183 58.023 54.840 0.000 0.000 0.760 81 L CB -0.415 41.643 42.059 -0.001 0.000 0.889 81 L HN 0.622 8.840 8.230 -0.020 0.000 0.433 82 G N -4.977 103.825 108.800 0.002 0.000 2.470 82 G HA2 -0.307 nan 3.960 nan 0.000 0.220 82 G HA3 -0.307 nan 3.960 nan 0.000 0.220 82 G C 1.326 176.231 174.900 0.008 0.000 1.121 82 G CA 1.820 46.922 45.100 0.003 0.000 0.766 82 G HN 0.302 8.591 8.290 -0.001 0.000 0.553 83 D N 1.591 122.001 120.400 0.017 0.000 2.350 83 D HA -0.093 nan 4.640 nan 0.000 0.216 83 D C 2.143 178.457 176.300 0.024 0.000 0.968 83 D CA 2.128 56.144 54.000 0.026 0.000 0.894 83 D CB -0.567 40.261 40.800 0.048 0.000 0.909 83 D HN -0.430 7.917 8.370 0.018 0.033 0.520 84 N N -0.215 118.496 118.700 0.018 0.000 2.364 84 N HA -0.282 nan 4.740 nan 0.000 0.183 84 N C 0.181 175.690 175.510 -0.001 0.000 1.022 84 N CA 2.636 55.691 53.050 0.009 0.000 0.883 84 N CB -0.041 38.446 38.487 -0.001 0.000 0.965 84 N HN -0.309 8.029 8.380 0.017 0.052 0.438 85 A N -3.180 119.639 122.820 -0.001 0.000 2.218 85 A HA 0.057 nan 4.320 nan 0.000 0.209 85 A C 0.263 177.846 177.584 -0.003 0.000 1.168 85 A CA -0.158 51.876 52.037 -0.005 0.000 0.804 85 A CB 0.561 19.558 19.000 -0.006 0.000 0.834 85 A HN -0.698 7.409 8.150 0.002 0.045 0.482 86 L N -0.610 120.615 121.223 0.002 0.000 2.473 86 L HA 0.071 nan 4.340 nan 0.000 0.268 86 L C -0.520 176.349 176.870 -0.001 0.000 1.215 86 L CA -1.584 53.258 54.840 0.002 0.000 0.823 86 L CB -0.761 41.302 42.059 0.008 0.000 1.099 86 L HN -0.644 7.429 8.230 0.006 0.161 0.483 87 P HA -0.294 nan 4.420 nan 0.000 0.217 87 P C 0.966 178.262 177.300 -0.005 0.000 1.162 87 P CA 2.823 65.920 63.100 -0.004 0.000 0.901 87 P CB 0.028 31.726 31.700 -0.003 0.000 0.793 88 R N -6.382 114.117 120.500 -0.002 0.000 2.310 88 R HA -0.022 nan 4.340 nan 0.000 0.202 88 R C 0.490 176.790 176.300 0.001 0.000 0.933 88 R CA -0.278 55.822 56.100 -0.001 0.000 1.054 88 R CB -0.350 29.950 30.300 0.001 0.000 0.985 88 R HN 0.194 8.464 8.270 -0.000 0.000 0.489 89 G N -2.285 106.515 108.800 0.000 0.000 2.157 89 G HA2 -0.242 nan 3.960 nan 0.000 0.248 89 G HA3 -0.242 nan 3.960 nan 0.000 0.248 89 G C -2.062 172.847 174.900 0.016 0.000 0.979 89 G CA 0.115 45.217 45.100 0.004 0.000 0.650 89 G HN -0.025 8.080 8.290 -0.001 0.184 0.529 90 T N -2.956 111.607 114.554 0.015 0.000 2.677 90 T HA 0.238 nan 4.350 nan 0.000 0.305 90 T C -1.761 172.954 174.700 0.025 0.000 1.569 90 T CA -1.374 60.743 62.100 0.029 0.000 0.984 90 T CB 2.346 71.211 68.868 -0.005 0.000 1.629 90 T HN -0.827 7.368 8.240 0.009 0.051 0.494 91 S N 1.196 116.922 115.700 0.044 0.000 2.601 91 S HA 0.378 nan 4.470 nan 0.000 0.271 91 S C 1.763 176.374 174.600 0.017 0.000 1.305 91 S CA -0.931 57.291 58.200 0.035 0.000 1.022 91 S CB 1.922 65.155 63.200 0.055 0.000 0.940 91 S HN 0.436 8.791 8.310 0.076 0.000 0.525 92 S N 3.363 119.071 115.700 0.013 0.000 2.423 92 S HA -0.226 nan 4.470 nan 0.000 0.231 92 S C 1.651 176.256 174.600 0.009 0.000 1.014 92 S CA 2.369 60.573 58.200 0.007 0.000 0.965 92 S CB -0.312 62.892 63.200 0.007 0.000 0.785 92 S HN 0.498 8.817 8.310 0.015 0.000 0.495 93 A N 1.129 123.960 122.820 0.018 0.000 1.930 93 A HA -0.109 nan 4.320 nan 0.000 0.217 93 A C 1.715 179.314 177.584 0.024 0.000 1.175 93 A CA 2.454 54.504 52.037 0.022 0.000 0.627 93 A CB -1.076 17.942 19.000 0.029 0.000 0.815 93 A HN 0.185 8.330 8.150 0.022 0.018 0.443 94 A N -1.054 121.787 122.820 0.035 0.000 1.930 94 A HA -0.273 nan 4.320 nan 0.000 0.217 94 A C 1.971 179.510 177.584 -0.074 0.000 1.175 94 A CA 2.802 54.844 52.037 0.008 0.000 0.627 94 A CB -0.730 18.280 19.000 0.016 0.000 0.815 94 A HN -0.503 7.591 8.150 0.045 0.084 0.443 95 I N -1.493 119.043 120.570 -0.055 0.000 2.179 95 I HA -0.581 nan 4.170 nan 0.000 0.242 95 I C 1.996 178.099 176.117 -0.023 0.000 1.088 95 I CA 4.081 65.351 61.300 -0.049 0.000 1.357 95 I CB -0.287 37.698 38.000 -0.026 0.000 1.051 95 I HN -0.415 7.776 8.210 -0.033 0.000 0.409 96 R N -1.654 118.840 120.500 -0.010 0.000 2.105 96 R HA -0.358 nan 4.340 nan 0.000 0.239 96 R C 2.337 178.634 176.300 -0.006 0.000 1.135 96 R CA 2.378 58.478 56.100 -0.000 0.000 0.967 96 R CB -1.187 29.115 30.300 0.004 0.000 0.861 96 R HN -0.368 7.897 8.270 -0.008 0.000 0.442 97 E N 0.350 120.540 120.200 -0.017 0.000 2.047 97 E HA -0.234 nan 4.350 nan 0.000 0.191 97 E C 2.319 178.881 176.600 -0.064 0.000 0.987 97 E CA 2.697 59.081 56.400 -0.026 0.000 0.799 97 E CB -0.435 29.260 29.700 -0.007 0.000 0.752 97 E HN -0.427 7.818 8.360 -0.015 0.106 0.449 98 M N 0.236 119.778 119.600 -0.098 0.000 2.175 98 M HA -0.310 nan 4.480 nan 0.000 0.264 98 M C 2.021 178.278 176.300 -0.073 0.000 1.063 98 M CA 3.743 58.943 55.300 -0.168 0.000 1.119 98 M CB 0.046 32.528 32.600 -0.197 0.000 1.377 98 M HN -0.388 7.844 8.290 -0.096 0.000 0.415 99 L N -2.115 119.133 121.223 0.043 0.000 2.042 99 L HA -0.432 nan 4.340 nan 0.000 0.210 99 L C 1.996 178.925 176.870 0.099 0.000 1.076 99 L CA 2.945 57.866 54.840 0.135 0.000 0.749 99 L CB -0.420 41.684 42.059 0.075 0.000 0.893 99 L HN 0.281 8.517 8.230 0.010 0.000 0.432 100 G N -2.081 106.737 108.800 0.030 0.000 2.432 100 G HA2 -0.339 nan 3.960 nan 0.000 0.219 100 G HA3 -0.339 nan 3.960 nan 0.000 0.219 100 G C 1.171 176.072 174.900 0.001 0.000 1.135 100 G CA 2.003 47.114 45.100 0.018 0.000 0.767 100 G HN -0.197 8.100 8.290 0.011 0.000 0.550 101 L N 1.057 122.239 121.223 -0.068 0.000 2.093 101 L HA -0.333 nan 4.340 nan 0.000 0.208 101 L C 2.085 178.903 176.870 -0.086 0.000 1.085 101 L CA 2.579 57.342 54.840 -0.129 0.000 0.755 101 L CB -0.206 41.697 42.059 -0.259 0.000 0.904 101 L HN -0.567 7.489 8.230 -0.093 0.118 0.435 102 F N -0.922 119.022 119.950 -0.010 0.000 2.146 102 F HA -0.440 nan 4.527 nan 0.000 0.298 102 F C 2.378 178.183 175.800 0.008 0.000 1.096 102 F CA 4.047 62.044 58.000 -0.004 0.000 1.275 102 F CB -0.809 38.179 39.000 -0.019 0.000 1.008 102 F HN -0.421 7.846 8.300 -0.055 0.000 0.480 103 Q N -1.587 118.328 119.800 0.193 0.000 2.124 103 Q HA -0.439 nan 4.340 nan 0.000 0.202 103 Q C 2.297 178.348 176.000 0.086 0.000 0.977 103 Q CA 3.410 59.281 55.803 0.113 0.000 0.850 103 Q CB -0.333 28.453 28.738 0.079 0.000 0.901 103 Q HN -0.133 8.253 8.270 0.194 0.000 0.429 104 Q N 0.036 119.878 119.800 0.070 0.000 2.119 104 Q HA -0.322 nan 4.340 nan 0.000 0.201 104 Q C 2.116 178.166 176.000 0.083 0.000 0.972 104 Q CA 2.995 58.833 55.803 0.058 0.000 0.847 104 Q CB -0.073 28.685 28.738 0.032 0.000 0.903 104 Q HN -0.089 8.141 8.270 0.061 0.077 0.433 105 A N -1.114 121.767 122.820 0.102 0.000 1.898 105 A HA -0.333 nan 4.320 nan 0.000 0.216 105 A C 2.067 179.718 177.584 0.111 0.000 1.181 105 A CA 3.104 55.219 52.037 0.130 0.000 0.620 105 A CB -0.884 18.207 19.000 0.152 0.000 0.819 105 A HN 0.064 8.272 8.150 0.097 0.000 0.442 106 N N -3.411 115.352 118.700 0.105 0.000 2.188 106 N HA -0.229 nan 4.740 nan 0.000 0.184 106 N C 1.921 177.466 175.510 0.058 0.000 1.018 106 N CA 2.763 55.859 53.050 0.075 0.000 0.858 106 N CB 0.263 38.793 38.487 0.071 0.000 0.989 106 N HN -0.236 8.218 8.380 0.124 0.000 0.426 107 T N 0.868 115.459 114.554 0.061 0.000 2.809 107 T HA -0.117 nan 4.350 nan 0.000 0.260 107 T C 1.000 175.732 174.700 0.055 0.000 1.039 107 T CA 2.705 64.835 62.100 0.050 0.000 1.141 107 T CB 0.139 69.034 68.868 0.046 0.000 0.869 107 T HN -0.292 7.990 8.240 0.070 0.000 0.437 108 K N 0.450 120.894 120.400 0.074 0.000 2.103 108 K HA -0.088 nan 4.320 nan 0.000 0.204 108 K C -0.589 176.065 176.600 0.089 0.000 1.052 108 K CA 2.097 58.440 56.287 0.093 0.000 0.945 108 K CB 1.474 34.052 32.500 0.130 0.000 0.722 108 K HN -0.139 8.160 8.250 0.081 0.000 0.443 109 c N -1.018 117.627 118.600 0.075 0.000 3.335 109 c HA 0.515 nan 4.570 nan 0.000 0.217 109 c C -1.063 173.033 174.090 0.009 0.000 1.330 109 c CA -3.100 53.242 56.329 0.023 0.000 1.470 109 c CB -1.050 41.451 42.510 -0.015 0.000 1.806 109 c HN -0.124 8.157 8.230 0.084 0.000 0.468 110 P HA -0.174 nan 4.420 nan 0.000 0.221 110 P C -0.059 177.236 177.300 -0.009 0.000 1.145 110 P CA 2.212 65.316 63.100 0.007 0.000 0.795 110 P CB -0.104 31.601 31.700 0.008 0.000 0.775 111 D N -2.112 118.272 120.400 -0.027 0.000 2.349 111 D HA 0.040 nan 4.640 nan 0.000 0.214 111 D C -1.001 175.263 176.300 -0.060 0.000 1.063 111 D CA -0.241 53.734 54.000 -0.041 0.000 0.847 111 D CB -0.413 40.359 40.800 -0.047 0.000 0.933 111 D HN 0.219 8.527 8.370 -0.032 0.042 0.513 112 A N -0.005 122.776 122.820 -0.066 0.000 2.371 112 A HA 0.269 nan 4.320 nan 0.000 0.257 112 A C -0.120 177.434 177.584 -0.051 0.000 1.089 112 A CA -0.011 51.972 52.037 -0.089 0.000 0.794 112 A CB 0.586 19.520 19.000 -0.108 0.000 1.029 112 A HN -0.629 7.440 8.150 -0.051 0.050 0.488 113 T N 4.325 118.838 114.554 -0.070 0.000 2.817 113 T HA 0.288 nan 4.350 nan 0.000 0.293 113 T C -0.716 173.986 174.700 0.004 0.000 0.964 113 T CA 0.645 62.722 62.100 -0.037 0.000 1.085 113 T CB 0.375 69.201 68.868 -0.070 0.000 0.921 113 T HN 0.083 8.255 8.240 -0.113 0.000 0.502 114 L N 5.168 126.429 121.223 0.063 0.000 2.360 114 L HA 1.019 nan 4.340 nan 0.000 0.271 114 L C -1.199 175.777 176.870 0.176 0.000 1.057 114 L CA -1.002 53.921 54.840 0.139 0.000 0.803 114 L CB 1.328 43.500 42.059 0.189 0.000 1.207 114 L HN -0.013 8.250 8.230 0.056 0.000 0.445 115 I N -5.795 114.936 120.570 0.269 0.000 2.802 115 I HA 0.921 nan 4.170 nan 0.000 0.298 115 I C -2.317 174.076 176.117 0.459 0.000 1.176 115 I CA -1.657 59.855 61.300 0.353 0.000 1.025 115 I CB 3.671 41.881 38.000 0.349 0.000 1.243 115 I HN 0.544 8.931 8.210 0.294 0.000 0.424 116 A N 1.181 124.253 122.820 0.420 0.000 2.569 116 A HA 1.008 nan 4.320 nan 0.000 0.290 116 A C -2.178 175.613 177.584 0.345 0.000 1.136 116 A CA -1.711 50.487 52.037 0.270 0.000 0.710 116 A CB 3.665 22.807 19.000 0.236 0.000 1.303 116 A HN 0.485 8.871 8.150 0.393 0.000 0.413 117 G N -3.601 105.315 108.800 0.194 0.000 2.576 117 G HA2 0.690 nan 3.960 nan 0.000 0.290 117 G HA3 0.690 nan 3.960 nan 0.000 0.290 117 G C -2.708 172.222 174.900 0.051 0.000 1.442 117 G CA 0.040 45.340 45.100 0.332 0.000 0.792 117 G HN -0.168 8.116 8.290 -0.010 0.000 0.491 118 G N -2.865 105.989 108.800 0.091 0.000 2.667 118 G HA2 0.576 nan 3.960 nan 0.000 0.294 118 G HA3 0.576 nan 3.960 nan 0.000 0.294 118 G C -3.553 171.476 174.900 0.214 0.000 1.467 118 G CA 0.373 45.373 45.100 -0.167 0.000 0.852 118 G HN -0.228 8.225 8.290 0.271 0.000 0.521 119 Y N 2.959 123.267 120.300 0.014 0.000 2.376 119 Y HA 0.716 nan 4.550 nan 0.000 0.340 119 Y C -1.140 174.819 175.900 0.099 0.000 0.965 119 Y CA -3.183 54.998 58.100 0.135 0.000 1.078 119 Y CB 2.798 41.334 38.460 0.128 0.000 1.193 119 Y HN -0.153 8.122 8.280 -0.009 0.000 0.452 120 S N 6.746 122.326 115.700 -0.200 0.000 4.059 120 S HA -0.590 nan 4.470 nan 0.000 0.624 120 S C 0.921 175.510 174.600 -0.020 0.000 2.019 120 S CA 2.674 60.767 58.200 -0.178 0.000 4.197 120 S CB -0.552 62.316 63.200 -0.553 0.000 0.215 120 S HN 0.688 9.036 8.310 0.064 0.000 0.609 121 Q N 3.573 123.364 119.800 -0.016 0.000 2.197 121 Q HA -0.280 nan 4.340 nan 0.000 0.207 121 Q C 1.941 177.960 176.000 0.031 0.000 0.984 121 Q CA 2.811 58.644 55.803 0.050 0.000 0.869 121 Q CB -0.206 28.598 28.738 0.111 0.000 0.906 121 Q HN 0.640 8.879 8.270 -0.051 0.000 0.426 122 G N -2.814 105.999 108.800 0.022 0.000 2.448 122 G HA2 -0.270 nan 3.960 nan 0.000 0.219 122 G HA3 -0.270 nan 3.960 nan 0.000 0.219 122 G C 0.353 175.188 174.900 -0.108 0.000 1.127 122 G CA 1.382 46.431 45.100 -0.085 0.000 0.766 122 G HN 0.019 8.306 8.290 0.021 0.015 0.552 123 A N 1.854 124.666 122.820 -0.013 0.000 1.929 123 A HA -0.127 nan 4.320 nan 0.000 0.216 123 A C 1.680 179.295 177.584 0.052 0.000 1.176 123 A CA 2.730 54.767 52.037 0.001 0.000 0.628 123 A CB -0.731 18.332 19.000 0.105 0.000 0.816 123 A HN -0.198 7.730 8.150 0.019 0.234 0.444 124 A N -1.073 121.824 122.820 0.128 0.000 1.930 124 A HA -0.204 nan 4.320 nan 0.000 0.217 124 A C 1.709 179.305 177.584 0.019 0.000 1.175 124 A CA 2.789 54.910 52.037 0.139 0.000 0.627 124 A CB -0.657 18.393 19.000 0.084 0.000 0.815 124 A HN -0.540 7.592 8.150 0.106 0.082 0.443 125 L N -0.941 120.235 121.223 -0.078 0.000 2.017 125 L HA -0.331 nan 4.340 nan 0.000 0.208 125 L C 1.534 178.327 176.870 -0.128 0.000 1.073 125 L CA 2.565 57.302 54.840 -0.171 0.000 0.745 125 L CB -0.793 41.024 42.059 -0.404 0.000 0.894 125 L HN -0.003 8.178 8.230 -0.082 0.000 0.432 126 A N -1.700 121.044 122.820 -0.127 0.000 1.908 126 A HA -0.408 nan 4.320 nan 0.000 0.218 126 A C 1.870 179.408 177.584 -0.077 0.000 1.181 126 A CA 3.213 55.197 52.037 -0.088 0.000 0.627 126 A CB -1.103 17.828 19.000 -0.115 0.000 0.818 126 A HN 0.002 8.065 8.150 -0.144 0.000 0.445 127 A N -2.297 120.483 122.820 -0.067 0.000 1.898 127 A HA -0.286 nan 4.320 nan 0.000 0.216 127 A C 1.930 179.507 177.584 -0.013 0.000 1.181 127 A CA 2.814 54.831 52.037 -0.034 0.000 0.620 127 A CB -0.652 18.407 19.000 0.099 0.000 0.819 127 A HN -0.270 7.849 8.150 -0.053 0.000 0.442 128 A N -1.981 120.838 122.820 -0.002 0.000 1.898 128 A HA -0.272 nan 4.320 nan 0.000 0.216 128 A C 2.294 179.870 177.584 -0.012 0.000 1.181 128 A CA 2.979 55.014 52.037 -0.004 0.000 0.620 128 A CB -0.730 18.264 19.000 -0.009 0.000 0.819 128 A HN -0.036 8.114 8.150 -0.000 0.000 0.442 129 S N -0.431 115.264 115.700 -0.008 0.000 2.368 129 S HA -0.291 nan 4.470 nan 0.000 0.224 129 S C 2.200 176.792 174.600 -0.013 0.000 1.029 129 S CA 4.115 62.334 58.200 0.032 0.000 0.988 129 S CB -0.129 63.141 63.200 0.117 0.000 0.838 129 S HN -0.320 7.979 8.310 -0.018 0.000 0.462 130 I N 1.258 121.780 120.570 -0.081 0.000 2.286 130 I HA -0.484 nan 4.170 nan 0.000 0.248 130 I C 1.370 177.408 176.117 -0.132 0.000 1.115 130 I CA 4.145 65.310 61.300 -0.225 0.000 1.392 130 I CB -0.238 37.544 38.000 -0.363 0.000 1.065 130 I HN -0.162 8.015 8.210 -0.055 0.000 0.418 131 E N 0.547 120.708 120.200 -0.066 0.000 2.072 131 E HA -0.358 nan 4.350 nan 0.000 0.191 131 E C 2.598 179.185 176.600 -0.022 0.000 0.985 131 E CA 3.442 59.827 56.400 -0.026 0.000 0.801 131 E CB -0.184 29.515 29.700 -0.002 0.000 0.750 131 E HN -0.434 7.883 8.360 -0.058 0.008 0.452 132 D N -0.887 119.501 120.400 -0.021 0.000 2.347 132 D HA -0.111 nan 4.640 nan 0.000 0.215 132 D C 0.633 176.923 176.300 -0.016 0.000 0.976 132 D CA 1.358 55.352 54.000 -0.012 0.000 0.884 132 D CB 0.096 40.895 40.800 -0.002 0.000 0.915 132 D HN -0.591 7.766 8.370 -0.022 0.000 0.526 133 L N 0.217 121.416 121.223 -0.040 0.000 2.483 133 L HA -0.140 nan 4.340 nan 0.000 0.275 133 L C -0.699 176.148 176.870 -0.038 0.000 1.220 133 L CA -0.338 54.471 54.840 -0.051 0.000 0.833 133 L CB 1.044 43.020 42.059 -0.139 0.000 1.102 133 L HN -0.690 7.456 8.230 -0.059 0.049 0.490 134 D N -0.380 120.004 120.400 -0.026 0.000 2.382 134 D HA -0.040 nan 4.640 nan 0.000 0.245 134 D C 1.400 177.684 176.300 -0.026 0.000 1.120 134 D CA 0.704 54.694 54.000 -0.017 0.000 0.890 134 D CB 1.089 41.885 40.800 -0.006 0.000 1.201 134 D HN 0.036 8.394 8.370 -0.020 0.000 0.433 135 S N 5.839 121.529 115.700 -0.017 0.000 2.374 135 S HA -0.371 nan 4.470 nan 0.000 0.227 135 S C 1.442 176.032 174.600 -0.016 0.000 1.037 135 S CA 3.201 61.392 58.200 -0.014 0.000 1.024 135 S CB -0.059 63.136 63.200 -0.007 0.000 0.861 135 S HN 0.513 8.816 8.310 -0.011 0.000 0.456 136 A N 0.296 123.109 122.820 -0.013 0.000 1.940 136 A HA -0.190 nan 4.320 nan 0.000 0.219 136 A C 0.956 178.531 177.584 -0.014 0.000 1.176 136 A CA 2.473 54.505 52.037 -0.010 0.000 0.631 136 A CB -0.457 18.541 19.000 -0.004 0.000 0.814 136 A HN -0.639 7.770 8.150 -0.010 -0.265 0.446 137 I N -3.614 116.940 120.570 -0.027 0.000 2.494 137 I HA -0.198 nan 4.170 nan 0.000 0.250 137 I C 2.032 178.093 176.117 -0.093 0.000 1.112 137 I CA 2.362 63.637 61.300 -0.042 0.000 1.438 137 I CB 0.224 38.202 38.000 -0.036 0.000 1.111 137 I HN -0.815 7.506 8.210 -0.028 -0.127 0.431 138 R N 1.150 121.583 120.500 -0.112 0.000 2.117 138 R HA -0.422 nan 4.340 nan 0.000 0.243 138 R C 2.153 178.452 176.300 -0.001 0.000 1.143 138 R CA 3.855 59.884 56.100 -0.118 0.000 0.968 138 R CB -0.285 29.979 30.300 -0.061 0.000 0.863 138 R HN -0.462 7.753 8.270 -0.090 0.000 0.444 139 D N -1.703 118.699 120.400 0.005 0.000 2.378 139 D HA -0.094 nan 4.640 nan 0.000 0.222 139 D C 1.395 177.707 176.300 0.020 0.000 0.980 139 D CA 2.483 56.495 54.000 0.019 0.000 0.907 139 D CB -0.772 40.027 40.800 -0.001 0.000 0.899 139 D HN -0.332 8.019 8.370 -0.013 0.012 0.527 140 K N -1.214 119.193 120.400 0.012 0.000 2.426 140 K HA 0.007 nan 4.320 nan 0.000 0.193 140 K C -0.248 176.381 176.600 0.048 0.000 1.028 140 K CA 0.350 56.649 56.287 0.020 0.000 1.047 140 K CB 0.602 33.112 32.500 0.016 0.000 0.821 140 K HN -0.303 7.764 8.250 -0.008 0.179 0.513 141 I N 0.775 121.388 120.570 0.070 0.000 2.329 141 I HA -0.093 nan 4.170 nan 0.000 0.295 141 I C 0.162 176.393 176.117 0.189 0.000 1.109 141 I CA -0.150 61.226 61.300 0.126 0.000 1.297 141 I CB -0.782 37.252 38.000 0.057 0.000 1.433 141 I HN -0.499 7.693 8.210 0.060 0.054 0.509 142 A N 8.906 131.803 122.820 0.127 0.000 2.015 142 A HA -0.060 nan 4.320 nan 0.000 0.219 142 A C -0.787 176.857 177.584 0.101 0.000 1.163 142 A CA 1.846 53.930 52.037 0.078 0.000 0.646 142 A CB 0.382 19.395 19.000 0.021 0.000 0.806 142 A HN 0.485 8.700 8.150 0.109 0.000 0.448 143 G N -6.285 102.632 108.800 0.196 0.000 2.732 143 G HA2 0.203 nan 3.960 nan 0.000 0.296 143 G HA3 0.203 nan 3.960 nan 0.000 0.296 143 G C -2.725 172.395 174.900 0.367 0.000 1.448 143 G CA -0.221 45.037 45.100 0.264 0.000 0.911 143 G HN -0.824 7.596 8.290 0.217 0.000 0.528 144 T N 3.209 118.024 114.554 0.434 0.000 2.921 144 T HA 0.750 nan 4.350 nan 0.000 0.297 144 T C -1.531 173.311 174.700 0.237 0.000 1.013 144 T CA -0.278 61.995 62.100 0.289 0.000 0.990 144 T CB 2.621 71.541 68.868 0.086 0.000 1.023 144 T HN 0.304 8.863 8.240 0.530 0.000 0.447 145 V N 1.380 121.415 119.914 0.201 0.000 2.459 145 V HA 1.089 nan 4.120 nan 0.000 0.295 145 V C -2.029 173.992 176.094 -0.122 0.000 1.029 145 V CA -2.766 59.537 62.300 0.006 0.000 0.874 145 V CB 1.162 33.015 31.823 0.049 0.000 0.985 145 V HN 0.562 8.928 8.190 0.293 0.000 0.438 146 L N 3.661 124.720 121.223 -0.274 0.000 2.381 146 L HA 0.781 nan 4.340 nan 0.000 0.274 146 L C -1.282 175.447 176.870 -0.235 0.000 0.988 146 L CA -1.165 53.538 54.840 -0.228 0.000 0.824 146 L CB 2.759 44.593 42.059 -0.374 0.000 1.263 146 L HN 0.417 8.470 8.230 -0.294 0.000 0.410 147 F N 0.698 120.683 119.950 0.059 0.000 2.469 147 F HA 0.533 nan 4.527 nan 0.000 0.332 147 F C 0.522 176.245 175.800 -0.128 0.000 1.103 147 F CA -1.568 56.325 58.000 -0.178 0.000 0.979 147 F CB 1.437 40.232 39.000 -0.342 0.000 1.137 147 F HN 0.704 9.193 8.300 0.314 0.000 0.463 148 G N 3.551 112.290 108.800 -0.102 0.000 2.371 148 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 -1.029 174.079 174.900 0.347 0.000 1.014 148 G CA 0.705 45.982 45.100 0.295 0.000 1.097 148 G HN 0.467 8.557 8.290 -0.334 0.000 0.512 149 Y N 1.053 121.428 120.300 0.126 0.000 2.754 149 Y HA -0.158 nan 4.550 nan 0.000 0.349 149 Y C 0.538 176.477 175.900 0.063 0.000 1.179 149 Y CA -2.221 55.923 58.100 0.074 0.000 1.538 149 Y CB 0.227 38.712 38.460 0.042 0.000 1.200 149 Y HN -0.601 7.890 8.280 0.352 0.000 0.522 150 T N 4.117 118.741 114.554 0.118 0.000 3.007 150 T HA -0.185 nan 4.350 nan 0.000 0.270 150 T C 0.103 174.667 174.700 -0.226 0.000 1.107 150 T CA 1.699 63.770 62.100 -0.048 0.000 1.118 150 T CB -0.364 68.502 68.868 -0.003 0.000 0.889 150 T HN 0.133 8.525 8.240 0.253 0.000 0.506 151 K N -1.829 118.248 120.400 -0.537 0.000 2.514 151 K HA 0.255 nan 4.320 nan 0.000 0.207 151 K C -0.180 175.888 176.600 -0.888 0.000 1.035 151 K CA -1.376 54.564 56.287 -0.578 0.000 1.113 151 K CB -0.889 31.399 32.500 -0.352 0.000 0.846 151 K HN -0.331 7.469 8.250 -0.684 0.039 0.491 152 N N 1.717 119.852 118.700 -0.942 0.000 2.036 152 N HA -0.347 nan 4.740 nan 0.000 0.195 152 N C 0.946 176.319 175.510 -0.227 0.000 1.037 152 N CA 4.119 56.852 53.050 -0.528 0.000 0.855 152 N CB -0.056 38.342 38.487 -0.147 0.000 1.033 152 N HN -0.536 7.321 8.380 -0.743 0.078 0.423 153 L N -1.045 120.077 121.223 -0.169 0.000 2.027 153 L HA -0.298 nan 4.340 nan 0.000 0.206 153 L C 1.615 178.432 176.870 -0.088 0.000 1.074 153 L CA 3.615 58.401 54.840 -0.091 0.000 0.745 153 L CB -0.434 41.586 42.059 -0.066 0.000 0.898 153 L HN 0.165 8.286 8.230 -0.183 0.000 0.433 154 Q N -1.613 118.118 119.800 -0.115 0.000 2.135 154 Q HA -0.355 nan 4.340 nan 0.000 0.204 154 Q C 1.469 177.431 176.000 -0.063 0.000 0.981 154 Q CA 3.087 58.840 55.803 -0.083 0.000 0.856 154 Q CB -0.464 28.220 28.738 -0.089 0.000 0.902 154 Q HN 0.235 8.414 8.270 -0.152 0.000 0.425 155 N N -3.752 114.897 118.700 -0.085 0.000 2.270 155 N HA 0.140 nan 4.740 nan 0.000 0.198 155 N C -1.455 174.065 175.510 0.017 0.000 1.117 155 N CA -0.380 52.661 53.050 -0.015 0.000 0.845 155 N CB 0.477 38.984 38.487 0.034 0.000 0.980 155 N HN -0.233 8.036 8.380 -0.163 0.013 0.486 156 R N -3.479 117.016 120.500 -0.008 0.000 3.422 156 R HA -0.397 nan 4.340 nan 0.000 0.267 156 R C 0.392 176.720 176.300 0.048 0.000 1.074 156 R CA 0.295 56.403 56.100 0.013 0.000 0.718 156 R CB -3.163 27.146 30.300 0.015 0.000 1.157 156 R HN -0.216 7.835 8.270 -0.040 0.195 0.440 157 G N -5.298 103.550 108.800 0.080 0.000 2.155 157 G HA2 -0.424 nan 3.960 nan 0.000 0.257 157 G HA3 -0.424 nan 3.960 nan 0.000 0.257 157 G C -0.615 174.399 174.900 0.190 0.000 0.983 157 G CA 0.385 45.579 45.100 0.156 0.000 0.676 157 G HN 0.493 8.699 8.290 0.033 0.104 0.528 158 R N -1.750 118.874 120.500 0.206 0.000 2.939 158 R HA 0.518 nan 4.340 nan 0.000 0.254 158 R C -1.536 174.893 176.300 0.216 0.000 1.123 158 R CA -2.379 53.821 56.100 0.166 0.000 1.020 158 R CB 2.939 33.303 30.300 0.106 0.000 1.206 158 R HN -0.662 7.574 8.270 0.190 0.147 0.491 159 I N 1.800 122.467 120.570 0.162 0.000 2.362 159 I HA 0.315 nan 4.170 nan 0.000 0.289 159 I C -1.962 174.235 176.117 0.133 0.000 0.994 159 I CA -3.369 58.011 61.300 0.133 0.000 1.158 159 I CB 1.653 39.691 38.000 0.063 0.000 1.315 159 I HN 0.372 8.682 8.210 0.167 0.000 0.451 160 P HA -0.112 nan 4.420 nan 0.000 0.262 160 P C -1.562 175.785 177.300 0.079 0.000 1.182 160 P CA 0.814 63.958 63.100 0.075 0.000 0.761 160 P CB 0.142 31.873 31.700 0.052 0.000 0.795 161 N N -3.080 115.664 118.700 0.072 0.000 2.782 161 N HA -0.443 nan 4.740 nan 0.000 0.251 161 N C -2.023 173.562 175.510 0.125 0.000 1.101 161 N CA 1.191 54.282 53.050 0.069 0.000 0.764 161 N CB -1.692 36.822 38.487 0.045 0.000 1.122 161 N HN 0.273 8.690 8.380 0.060 0.000 0.561 162 Y N -0.109 120.181 120.300 -0.016 0.000 2.442 162 Y HA 0.315 nan 4.550 nan 0.000 0.344 162 Y C -2.522 173.373 175.900 -0.008 0.000 0.976 162 Y CA -2.819 55.268 58.100 -0.021 0.000 1.040 162 Y CB 2.885 41.327 38.460 -0.030 0.000 1.228 162 Y HN -0.747 7.600 8.280 0.171 0.035 0.451 163 P HA -0.020 nan 4.420 nan 0.000 0.268 163 P C -0.381 176.782 177.300 -0.227 0.000 1.204 163 P CA 0.003 62.918 63.100 -0.308 0.000 0.768 163 P CB 0.898 32.406 31.700 -0.320 0.000 0.842 164 A N 4.736 127.501 122.820 -0.091 0.000 1.933 164 A HA -0.249 nan 4.320 nan 0.000 0.218 164 A C 1.953 179.526 177.584 -0.020 0.000 1.175 164 A CA 2.879 54.897 52.037 -0.033 0.000 0.628 164 A CB -0.723 18.268 19.000 -0.016 0.000 0.814 164 A HN 0.441 8.546 8.150 -0.075 0.000 0.444 165 D N -4.499 115.879 120.400 -0.036 0.000 2.310 165 D HA -0.237 nan 4.640 nan 0.000 0.212 165 D C 1.019 177.363 176.300 0.073 0.000 0.965 165 D CA 2.253 56.261 54.000 0.013 0.000 0.879 165 D CB -0.937 39.854 40.800 -0.015 0.000 0.921 165 D HN 0.373 8.704 8.370 -0.065 0.000 0.510 166 R N -3.025 117.477 120.500 0.003 0.000 2.359 166 R HA 0.248 nan 4.340 nan 0.000 0.231 166 R C -0.893 175.607 176.300 0.333 0.000 0.913 166 R CA -0.403 55.752 56.100 0.093 0.000 1.075 166 R CB 0.844 31.044 30.300 -0.167 0.000 1.087 166 R HN -0.711 7.447 8.270 -0.113 0.044 0.515 167 T N 1.007 115.704 114.554 0.239 0.000 2.855 167 T HA 0.564 nan 4.350 nan 0.000 0.281 167 T C -1.303 173.331 174.700 -0.110 0.000 1.007 167 T CA -0.438 61.760 62.100 0.164 0.000 1.009 167 T CB 1.298 70.236 68.868 0.117 0.000 0.983 167 T HN -0.502 7.637 8.240 0.138 0.184 0.455 168 K N 6.707 126.902 120.400 -0.341 0.000 2.578 168 K HA 0.359 nan 4.320 nan 0.000 0.250 168 K C -2.291 173.967 176.600 -0.571 0.000 0.955 168 K CA -1.171 54.678 56.287 -0.731 0.000 0.825 168 K CB 2.750 34.334 32.500 -1.527 0.000 1.151 168 K HN 0.366 8.503 8.250 -0.189 0.000 0.432 169 V N 5.662 125.274 119.914 -0.503 0.000 2.435 169 V HA 0.618 nan 4.120 nan 0.000 0.290 169 V C -0.567 175.278 176.094 -0.416 0.000 1.030 169 V CA -0.784 61.319 62.300 -0.329 0.000 0.881 169 V CB 0.595 32.356 31.823 -0.104 0.000 0.983 169 V HN 0.190 8.080 8.190 -0.499 0.000 0.445 170 F N 6.868 126.737 119.950 -0.136 0.000 2.347 170 F HA 0.307 nan 4.527 nan 0.000 0.366 170 F C -1.598 174.314 175.800 0.188 0.000 1.107 170 F CA -1.431 56.590 58.000 0.036 0.000 1.058 170 F CB 1.727 40.767 39.000 0.067 0.000 1.236 170 F HN 0.783 9.088 8.300 0.008 0.000 0.456 171 c N 5.491 124.322 118.600 0.386 0.000 2.383 171 c HA 0.325 nan 4.570 nan 0.000 0.330 171 c C -0.928 173.385 174.090 0.372 0.000 1.168 171 c CA -1.511 55.064 56.329 0.411 0.000 1.374 171 c CB 0.861 43.522 42.510 0.251 0.000 2.014 171 c HN 0.632 9.025 8.230 0.271 0.000 0.439 172 K N 6.946 127.600 120.400 0.422 0.000 2.154 172 K HA 0.194 nan 4.320 nan 0.000 0.264 172 K C 0.347 177.033 176.600 0.142 0.000 1.008 172 K CA -0.377 56.031 56.287 0.201 0.000 0.937 172 K CB 1.387 33.897 32.500 0.017 0.000 1.002 172 K HN 0.115 8.753 8.250 0.648 0.000 0.469 173 T N 1.450 116.059 114.554 0.093 0.000 2.871 173 T HA -0.131 nan 4.350 nan 0.000 0.296 173 T C 1.084 175.821 174.700 0.061 0.000 0.998 173 T CA 2.421 64.563 62.100 0.070 0.000 1.162 173 T CB -0.296 68.602 68.868 0.049 0.000 0.947 173 T HN 0.394 8.684 8.240 0.084 0.000 0.536 174 G N 7.098 115.936 108.800 0.063 0.000 2.194 174 G HA2 -0.327 nan 3.960 nan 0.000 0.236 174 G HA3 -0.327 nan 3.960 nan 0.000 0.236 174 G C -1.177 173.768 174.900 0.076 0.000 0.987 174 G CA -0.324 44.809 45.100 0.055 0.000 0.635 174 G HN 0.297 8.626 8.290 0.064 0.000 0.520 175 D N 1.993 122.464 120.400 0.117 0.000 2.374 175 D HA 0.157 nan 4.640 nan 0.000 0.240 175 D C 1.004 177.369 176.300 0.109 0.000 1.229 175 D CA -1.266 52.835 54.000 0.169 0.000 0.895 175 D CB -0.250 40.745 40.800 0.326 0.000 1.046 175 D HN -0.354 8.027 8.370 0.125 0.064 0.498 176 L N 5.160 126.411 121.223 0.048 0.000 2.187 176 L HA -0.324 nan 4.340 nan 0.000 0.213 176 L C 1.404 178.266 176.870 -0.014 0.000 1.100 176 L CA 2.284 57.129 54.840 0.010 0.000 0.765 176 L CB -0.361 41.692 42.059 -0.010 0.000 0.904 176 L HN 0.074 8.331 8.230 0.045 0.000 0.437 177 V N -5.904 113.984 119.914 -0.043 0.000 2.970 177 V HA -0.164 nan 4.120 nan 0.000 0.260 177 V C 1.607 177.696 176.094 -0.008 0.000 1.100 177 V CA 2.456 64.720 62.300 -0.060 0.000 1.122 177 V CB -1.252 30.486 31.823 -0.141 0.000 0.721 177 V HN -0.519 7.798 8.190 -0.060 -0.163 0.483 178 c N -1.344 117.287 118.600 0.051 0.000 2.576 178 c HA 0.023 nan 4.570 nan 0.000 0.267 178 c C 0.903 175.001 174.090 0.013 0.000 1.364 178 c CA 1.951 58.313 56.329 0.055 0.000 1.723 178 c CB -1.632 40.959 42.510 0.135 0.000 1.778 178 c HN -0.221 8.021 8.230 0.081 0.037 0.572 179 T N 0.405 114.961 114.554 0.003 0.000 3.252 179 T HA 0.221 nan 4.350 nan 0.000 0.286 179 T C 0.150 174.836 174.700 -0.022 0.000 1.013 179 T CA 0.116 62.214 62.100 -0.004 0.000 0.914 179 T CB -0.594 68.282 68.868 0.014 0.000 1.131 179 T HN -0.383 7.657 8.240 0.004 0.202 0.529 180 G N 0.782 109.557 108.800 -0.041 0.000 2.175 180 G HA2 -0.361 nan 3.960 nan 0.000 0.244 180 G HA3 -0.361 nan 3.960 nan 0.000 0.244 180 G C -0.904 173.971 174.900 -0.041 0.000 0.982 180 G CA -0.019 45.053 45.100 -0.046 0.000 0.641 180 G HN -0.298 7.903 8.290 -0.051 0.059 0.527 181 S N -0.252 115.425 115.700 -0.039 0.000 2.747 181 S HA 0.296 nan 4.470 nan 0.000 0.300 181 S C 0.181 174.750 174.600 -0.053 0.000 1.121 181 S CA -1.682 56.495 58.200 -0.039 0.000 0.995 181 S CB 1.274 64.456 63.200 -0.030 0.000 1.113 181 S HN -0.609 7.633 8.310 -0.038 0.045 0.547 182 L N 1.406 122.599 121.223 -0.050 0.000 3.066 182 L HA 0.245 nan 4.340 nan 0.000 0.265 182 L C -0.537 176.293 176.870 -0.067 0.000 1.232 182 L CA -0.641 54.162 54.840 -0.061 0.000 1.031 182 L CB 0.285 42.317 42.059 -0.044 0.000 1.379 182 L HN 0.214 8.420 8.230 -0.040 0.000 0.563 183 I N 0.821 121.353 120.570 -0.063 0.000 2.428 183 I HA -0.059 nan 4.170 nan 0.000 0.289 183 I C -0.689 175.379 176.117 -0.082 0.000 1.019 183 I CA -0.095 61.174 61.300 -0.052 0.000 1.351 183 I CB 0.978 38.961 38.000 -0.029 0.000 1.412 183 I HN -0.783 7.326 8.210 -0.057 0.067 0.513 184 V N 7.113 126.992 119.914 -0.058 0.000 2.364 184 V HA 0.124 nan 4.120 nan 0.000 0.272 184 V C -0.918 175.191 176.094 0.026 0.000 1.036 184 V CA -0.052 62.219 62.300 -0.047 0.000 0.880 184 V CB 0.044 31.875 31.823 0.014 0.000 0.991 184 V HN 0.286 8.456 8.190 -0.033 0.000 0.460 185 A N 7.634 130.487 122.820 0.056 0.000 2.344 185 A HA 0.425 nan 4.320 nan 0.000 0.307 185 A C -0.184 177.466 177.584 0.110 0.000 1.151 185 A CA -1.154 50.925 52.037 0.070 0.000 0.842 185 A CB 1.949 20.979 19.000 0.050 0.000 1.350 185 A HN 0.051 8.232 8.150 0.052 0.000 0.459 186 A N -0.936 121.928 122.820 0.074 0.000 1.927 186 A HA -0.177 nan 4.320 nan 0.000 0.220 186 A C -0.466 177.151 177.584 0.054 0.000 1.185 186 A CA 3.970 56.044 52.037 0.061 0.000 0.639 186 A CB -2.349 16.670 19.000 0.031 0.000 0.820 186 A HN 0.680 8.863 8.150 0.054 0.000 0.451 187 P HA -0.191 nan 4.420 nan 0.000 0.222 187 P C 1.244 178.546 177.300 0.002 0.000 1.147 187 P CA 2.367 65.461 63.100 -0.010 0.000 0.790 187 P CB -0.326 31.385 31.700 0.019 0.000 0.780 188 H N -1.041 118.077 119.070 0.080 0.000 2.521 188 H HA -0.154 nan 4.556 nan 0.000 0.286 188 H C 0.678 176.209 175.328 0.338 0.000 1.034 188 H CA 2.497 58.714 56.048 0.282 0.000 1.278 188 H CB 0.100 30.011 29.762 0.248 0.000 1.386 188 H HN -0.336 7.958 8.280 0.259 0.141 0.567 189 L N -3.124 118.180 121.223 0.135 0.000 2.818 189 L HA 0.122 nan 4.340 nan 0.000 0.243 189 L C -0.474 176.354 176.870 -0.070 0.000 1.185 189 L CA -0.919 53.960 54.840 0.064 0.000 0.988 189 L CB -0.417 41.692 42.059 0.084 0.000 1.292 189 L HN -0.540 7.595 8.230 0.119 0.166 0.519 190 A N -2.143 120.546 122.820 -0.219 0.000 2.630 190 A HA 0.362 nan 4.320 nan 0.000 0.290 190 A C 0.045 177.422 177.584 -0.345 0.000 1.267 190 A CA -0.014 51.868 52.037 -0.260 0.000 0.950 190 A CB 0.114 18.977 19.000 -0.228 0.000 1.144 190 A HN -0.712 7.179 8.150 -0.318 0.068 0.527 191 Y N -1.879 118.328 120.300 -0.156 0.000 2.490 191 Y HA -0.149 nan 4.550 nan 0.000 0.281 191 Y C 1.245 176.961 175.900 -0.308 0.000 1.174 191 Y CA 0.058 58.030 58.100 -0.213 0.000 1.295 191 Y CB -0.982 37.300 38.460 -0.296 0.000 1.062 191 Y HN -0.060 8.068 8.280 -0.155 0.059 0.522 192 G N 0.735 109.439 108.800 -0.161 0.000 2.491 192 G HA2 -0.324 nan 3.960 nan 0.000 0.218 192 G HA3 -0.324 nan 3.960 nan 0.000 0.218 192 G C -1.204 173.616 174.900 -0.135 0.000 1.180 192 G CA 2.265 47.261 45.100 -0.172 0.000 0.774 192 G HN 0.602 8.735 8.290 -0.154 0.065 0.562 193 P HA -0.121 nan 4.420 nan 0.000 0.218 193 P C 0.940 178.204 177.300 -0.061 0.000 1.149 193 P CA 2.429 65.492 63.100 -0.062 0.000 0.817 193 P CB -0.256 31.421 31.700 -0.038 0.000 0.785 194 D N -2.602 117.754 120.400 -0.073 0.000 2.144 194 D HA -0.234 nan 4.640 nan 0.000 0.200 194 D C 1.637 177.847 176.300 -0.150 0.000 0.978 194 D CA 3.187 57.102 54.000 -0.142 0.000 0.833 194 D CB -0.699 39.955 40.800 -0.242 0.000 0.961 194 D HN -0.647 7.677 8.370 -0.057 0.011 0.470 195 A N -1.525 121.193 122.820 -0.170 0.000 2.066 195 A HA -0.149 nan 4.320 nan 0.000 0.218 195 A C 0.904 178.426 177.584 -0.103 0.000 1.157 195 A CA 2.314 54.248 52.037 -0.171 0.000 0.670 195 A CB -0.420 18.328 19.000 -0.419 0.000 0.804 195 A HN -0.373 7.649 8.150 -0.214 0.000 0.453 196 E N -3.006 117.138 120.200 -0.093 0.000 2.385 196 E HA -0.039 nan 4.350 nan 0.000 0.194 196 E C 0.573 177.152 176.600 -0.036 0.000 1.013 196 E CA 1.137 57.498 56.400 -0.066 0.000 0.866 196 E CB 0.580 30.242 29.700 -0.064 0.000 0.832 196 E HN -0.532 7.614 8.360 -0.104 0.151 0.500 197 G N -1.636 107.154 108.800 -0.017 0.000 2.467 197 G HA2 0.360 nan 3.960 nan 0.000 0.178 197 G HA3 0.360 nan 3.960 nan 0.000 0.178 197 G C -2.014 172.919 174.900 0.055 0.000 1.461 197 G CA 0.698 45.806 45.100 0.012 0.000 0.675 197 G HN -0.563 7.710 8.290 -0.029 0.000 0.659 198 P HA -0.205 nan 4.420 nan 0.000 0.215 198 P C 1.098 178.568 177.300 0.283 0.000 1.153 198 P CA 2.620 65.841 63.100 0.202 0.000 0.853 198 P CB -0.171 31.705 31.700 0.292 0.000 0.788 199 A N -3.077 119.850 122.820 0.178 0.000 1.858 199 A HA -0.106 nan 4.320 nan 0.000 0.216 199 A C -1.023 176.706 177.584 0.241 0.000 1.190 199 A CA 4.668 56.856 52.037 0.252 0.000 0.617 199 A CB -2.634 16.465 19.000 0.165 0.000 0.827 199 A HN 0.212 8.375 8.150 0.023 0.000 0.443 200 P HA -0.176 nan 4.420 nan 0.000 0.217 200 P C 1.876 179.214 177.300 0.064 0.000 1.150 200 P CA 2.632 65.759 63.100 0.044 0.000 0.832 200 P CB -0.587 31.095 31.700 -0.030 0.000 0.787 201 E N -1.355 118.899 120.200 0.091 0.000 2.153 201 E HA -0.308 nan 4.350 nan 0.000 0.194 201 E C 2.333 179.012 176.600 0.132 0.000 0.988 201 E CA 2.873 59.321 56.400 0.079 0.000 0.811 201 E CB -0.780 28.969 29.700 0.082 0.000 0.746 201 E HN -0.385 8.035 8.360 0.099 0.000 0.466 202 F N 1.646 121.642 119.950 0.077 0.000 2.113 202 F HA -0.292 nan 4.527 nan 0.000 0.297 202 F C 1.319 177.165 175.800 0.076 0.000 1.103 202 F CA 3.504 61.552 58.000 0.081 0.000 1.248 202 F CB 0.219 39.287 39.000 0.113 0.000 0.999 202 F HN -0.439 7.979 8.300 0.361 0.099 0.475 203 L N -0.976 120.310 121.223 0.104 0.000 2.046 203 L HA -0.493 nan 4.340 nan 0.000 0.208 203 L C 2.246 179.117 176.870 0.000 0.000 1.077 203 L CA 3.489 58.334 54.840 0.008 0.000 0.747 203 L CB -0.312 41.799 42.059 0.087 0.000 0.896 203 L HN -0.407 7.998 8.230 0.292 0.000 0.432 204 I N -1.734 118.858 120.570 0.036 0.000 2.226 204 I HA -0.623 nan 4.170 nan 0.000 0.245 204 I C 1.820 177.954 176.117 0.028 0.000 1.100 204 I CA 4.414 65.754 61.300 0.068 0.000 1.374 204 I CB -0.405 37.537 38.000 -0.098 0.000 1.057 204 I HN 0.288 8.515 8.210 0.029 0.000 0.413 205 E N 0.501 120.667 120.200 -0.056 0.000 2.051 205 E HA -0.397 nan 4.350 nan 0.000 0.192 205 E C 2.442 178.962 176.600 -0.134 0.000 0.991 205 E CA 3.549 59.897 56.400 -0.086 0.000 0.799 205 E CB -0.192 29.450 29.700 -0.098 0.000 0.748 205 E HN -0.332 7.992 8.360 -0.060 0.000 0.449 206 K N -1.946 118.298 120.400 -0.260 0.000 2.148 206 K HA -0.192 nan 4.320 nan 0.000 0.204 206 K C 2.859 179.396 176.600 -0.105 0.000 1.050 206 K CA 1.970 58.106 56.287 -0.250 0.000 0.942 206 K CB -0.438 31.812 32.500 -0.417 0.000 0.724 206 K HN -0.181 7.851 8.250 -0.362 0.000 0.446 207 V N 0.303 120.194 119.914 -0.039 0.000 2.323 207 V HA -0.351 nan 4.120 nan 0.000 0.244 207 V C 1.816 177.917 176.094 0.012 0.000 1.041 207 V CA 4.275 66.574 62.300 -0.002 0.000 1.025 207 V CB -0.510 31.340 31.823 0.045 0.000 0.656 207 V HN 0.032 8.188 8.190 -0.027 0.018 0.451 208 R N -1.144 119.386 120.500 0.050 0.000 2.120 208 R HA -0.363 nan 4.340 nan 0.000 0.234 208 R C 2.518 178.817 176.300 -0.002 0.000 1.123 208 R CA 3.396 59.520 56.100 0.039 0.000 0.975 208 R CB -0.388 29.937 30.300 0.042 0.000 0.866 208 R HN 0.077 8.390 8.270 0.072 0.000 0.446 209 A N -0.691 122.114 122.820 -0.025 0.000 1.933 209 A HA -0.188 nan 4.320 nan 0.000 0.218 209 A C 1.413 178.980 177.584 -0.029 0.000 1.175 209 A CA 2.929 54.946 52.037 -0.034 0.000 0.628 209 A CB -0.363 18.604 19.000 -0.054 0.000 0.814 209 A HN -0.079 8.029 8.150 -0.036 0.020 0.444 210 V N -6.384 113.511 119.914 -0.032 0.000 2.949 210 V HA 0.047 nan 4.120 nan 0.000 0.245 210 V C 1.573 177.651 176.094 -0.027 0.000 1.086 210 V CA 1.315 63.597 62.300 -0.030 0.000 1.097 210 V CB 0.067 31.870 31.823 -0.032 0.000 0.762 210 V HN -0.559 7.611 8.190 -0.035 0.000 0.470 211 R N -1.051 119.433 120.500 -0.027 0.000 2.189 211 R HA 0.191 nan 4.340 nan 0.000 0.203 211 R C 0.871 177.163 176.300 -0.014 0.000 1.012 211 R CA 0.067 56.150 56.100 -0.028 0.000 1.015 211 R CB 0.899 31.172 30.300 -0.045 0.000 0.938 211 R HN 0.320 8.575 8.270 -0.025 0.000 0.472 212 G N 0.243 109.040 108.800 -0.004 0.000 2.601 212 G HA2 -0.354 nan 3.960 nan 0.000 0.252 212 G HA3 -0.354 nan 3.960 nan 0.000 0.252 212 G C -1.980 172.927 174.900 0.012 0.000 1.294 212 G CA -0.160 44.941 45.100 0.002 0.000 0.912 212 G HN -0.154 8.024 8.290 -0.004 0.110 0.574 213 S N 0.000 115.705 115.700 0.008 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.207 58.200 0.011 0.000 1.107 213 S CB 0.000 63.212 63.200 0.020 0.000 0.593 213 S HN 0.000 8.312 8.310 0.003 0.000 0.517