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 2rve_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YXXXXXXXVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRX XXXXXXXXTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSXXXTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYEX XXXXXXXXYN NISEYRNWIY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.540 174.600 -0.099 0.000 1.055 2 S CA 0.000 58.228 58.200 0.047 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 L N 5.906 126.959 121.223 -0.283 0.000 2.197 3 L HA -0.055 4.373 4.340 0.146 0.000 0.215 3 L C 2.185 178.960 176.870 -0.159 0.000 1.095 3 L CA 2.585 57.140 54.840 -0.475 0.000 0.764 3 L CB -0.216 41.623 42.059 -0.367 0.000 0.897 3 L HN 0.791 nan 8.230 nan 0.000 0.436 4 R N -1.442 119.010 120.500 -0.080 0.000 2.206 4 R HA 0.070 4.498 4.340 0.146 0.000 0.198 4 R C 2.197 178.344 176.300 -0.255 0.000 0.986 4 R CA 0.878 56.806 56.100 -0.286 0.000 1.029 4 R CB -0.790 29.074 30.300 -0.727 0.000 0.966 4 R HN 0.446 nan 8.270 nan 0.000 0.487 5 S N 0.786 116.402 115.700 -0.139 0.000 2.402 5 S HA -0.127 4.430 4.470 0.146 0.000 0.229 5 S C 1.174 175.728 174.600 -0.076 0.000 1.021 5 S CA 1.385 59.528 58.200 -0.094 0.000 0.974 5 S CB -0.096 63.086 63.200 -0.030 0.000 0.800 5 S HN 0.305 nan 8.310 nan 0.000 0.484 6 D N 1.080 121.454 120.400 -0.044 0.000 2.137 6 D HA 0.045 4.773 4.640 0.146 0.000 0.202 6 D C 1.879 178.144 176.300 -0.058 0.000 0.970 6 D CA 0.726 54.729 54.000 0.004 0.000 0.837 6 D CB -0.549 40.330 40.800 0.132 0.000 0.981 6 D HN 0.365 nan 8.370 nan 0.000 0.475 7 L N 0.722 121.876 121.223 -0.114 0.000 2.131 7 L HA -0.048 4.380 4.340 0.146 0.000 0.210 7 L C 1.949 178.663 176.870 -0.260 0.000 1.092 7 L CA 1.248 55.991 54.840 -0.162 0.000 0.759 7 L CB -0.436 41.524 42.059 -0.165 0.000 0.903 7 L HN -0.003 nan 8.230 nan 0.000 0.435 8 I N -0.648 119.729 120.570 -0.322 0.000 2.286 8 I HA -0.232 4.025 4.170 0.146 0.000 0.245 8 I C 1.987 177.829 176.117 -0.459 0.000 1.104 8 I CA 0.817 61.814 61.300 -0.505 0.000 1.397 8 I CB -0.377 37.347 38.000 -0.459 0.000 1.072 8 I HN 0.300 nan 8.210 nan 0.000 0.417 9 N N 1.235 119.819 118.700 -0.193 0.000 2.120 9 N HA -0.153 4.675 4.740 0.146 0.000 0.188 9 N C 1.880 177.363 175.510 -0.045 0.000 1.024 9 N CA 1.602 54.619 53.050 -0.054 0.000 0.852 9 N CB -0.565 37.922 38.487 0.000 0.000 1.003 9 N HN 0.353 nan 8.380 nan 0.000 0.424 10 A N 1.518 124.295 122.820 -0.073 0.000 1.851 10 A HA -0.126 4.282 4.320 0.146 0.000 0.216 10 A C 2.323 179.880 177.584 -0.046 0.000 1.195 10 A CA 1.260 53.273 52.037 -0.041 0.000 0.622 10 A CB -1.020 17.955 19.000 -0.042 0.000 0.831 10 A HN 0.228 nan 8.150 nan 0.000 0.444 11 L N -1.518 119.625 121.223 -0.135 0.000 1.978 11 L HA -0.205 4.223 4.340 0.146 0.000 0.218 11 L C 1.503 178.373 176.870 0.002 0.000 1.075 11 L CA 0.962 55.722 54.840 -0.134 0.000 0.767 11 L CB -1.125 40.731 42.059 -0.339 0.000 0.890 11 L HN 0.382 nan 8.230 nan 0.000 0.434 21 C N 2.050 121.361 119.300 0.018 0.000 2.778 21 C HA 0.890 5.438 4.460 0.146 0.000 0.252 21 C C 0.621 175.571 174.990 -0.066 0.000 1.693 21 C CA -0.244 58.744 59.018 -0.050 0.000 1.724 21 C CB -0.967 26.711 27.740 -0.102 0.000 3.153 21 C HN 1.861 nan 8.230 nan 0.000 0.493 22 G N 0.486 109.266 108.800 -0.034 0.000 2.352 22 G HA2 0.399 4.447 3.960 0.146 0.000 0.302 22 G HA3 0.399 4.447 3.960 0.146 0.000 0.302 22 G C -1.877 173.027 174.900 0.006 0.000 1.370 22 G CA -0.765 44.328 45.100 -0.012 0.000 0.918 22 G HN 0.337 nan 8.290 nan 0.000 0.610 23 I N 0.784 121.389 120.570 0.059 0.000 2.406 23 I HA 0.507 4.765 4.170 0.146 0.000 0.290 23 I C 0.013 176.204 176.117 0.124 0.000 0.999 23 I CA -0.796 60.549 61.300 0.074 0.000 1.124 23 I CB 1.851 39.901 38.000 0.083 0.000 1.289 23 I HN 0.578 nan 8.210 nan 0.000 0.441 24 I N 6.426 127.039 120.570 0.073 0.000 2.353 24 I HA 0.343 4.601 4.170 0.146 0.000 0.293 24 I C 0.521 176.699 176.117 0.103 0.000 0.992 24 I CA 0.107 61.449 61.300 0.069 0.000 1.268 24 I CB 1.018 39.030 38.000 0.020 0.000 1.387 24 I HN 0.707 nan 8.210 nan 0.000 0.478 25 S N 5.620 121.401 115.700 0.135 0.000 2.652 25 S HA 0.516 5.074 4.470 0.146 0.000 0.270 25 S C 1.142 175.785 174.600 0.072 0.000 1.243 25 S CA -0.143 58.151 58.200 0.156 0.000 0.999 25 S CB 1.688 65.059 63.200 0.284 0.000 0.973 25 S HN 0.836 nan 8.310 nan 0.000 0.544 26 A N 0.885 123.740 122.820 0.060 0.000 1.972 26 A HA -0.063 4.345 4.320 0.146 0.000 0.219 26 A C 1.875 179.473 177.584 0.024 0.000 1.169 26 A CA 1.743 53.799 52.037 0.032 0.000 0.635 26 A CB -1.182 17.833 19.000 0.025 0.000 0.810 26 A HN 0.920 nan 8.150 nan 0.000 0.446 27 E N -1.260 118.960 120.200 0.033 0.000 2.209 27 E HA 0.137 4.575 4.350 0.146 0.000 0.196 27 E C 1.386 177.986 176.600 0.001 0.000 0.993 27 E CA 1.118 57.528 56.400 0.017 0.000 0.819 27 E CB -0.301 29.411 29.700 0.021 0.000 0.745 27 E HN 0.893 nan 8.360 nan 0.000 0.477 28 G N 0.714 109.514 108.800 0.001 0.000 2.148 28 G HA2 -0.281 3.766 3.960 0.146 0.000 0.203 28 G HA3 -0.281 3.766 3.960 0.146 0.000 0.203 28 G C -0.078 174.798 174.900 -0.040 0.000 0.993 28 G CA 0.063 45.156 45.100 -0.012 0.000 0.661 28 G HN 0.337 nan 8.290 nan 0.000 0.518 29 K N 0.544 120.899 120.400 -0.074 0.000 2.183 29 K HA 0.719 5.127 4.320 0.146 0.000 0.274 29 K C -0.056 176.387 176.600 -0.261 0.000 1.009 29 K CA -1.000 55.178 56.287 -0.181 0.000 0.888 29 K CB 1.387 33.736 32.500 -0.253 0.000 1.078 29 K HN 0.159 nan 8.250 nan 0.000 0.459 30 I N 4.274 124.721 120.570 -0.205 0.000 2.312 30 I HA 0.156 4.413 4.170 0.146 0.000 0.291 30 I C -0.725 175.298 176.117 -0.157 0.000 1.031 30 I CA -0.852 60.376 61.300 -0.120 0.000 1.293 30 I CB 0.139 38.129 38.000 -0.017 0.000 1.403 30 I HN 0.529 nan 8.210 nan 0.000 0.484 31 Y N 7.338 127.675 120.300 0.062 0.000 2.334 31 Y HA 0.416 5.053 4.550 0.146 0.000 0.328 31 Y C -2.122 173.812 175.900 0.057 0.000 1.130 31 Y CA -2.630 55.513 58.100 0.070 0.000 1.163 31 Y CB 0.497 38.977 38.460 0.032 0.000 1.207 31 Y HN 0.393 nan 8.280 nan 0.000 0.471 32 P HA 0.203 nan 4.420 nan 0.000 0.276 32 P C -0.733 176.611 177.300 0.074 0.000 1.244 32 P CA -0.531 62.631 63.100 0.104 0.000 0.801 32 P CB 0.874 32.638 31.700 0.107 0.000 1.006 33 L N 0.894 122.130 121.223 0.023 0.000 2.397 33 L HA 0.389 4.817 4.340 0.146 0.000 0.271 33 L C 1.550 178.428 176.870 0.013 0.000 1.148 33 L CA 0.090 54.937 54.840 0.011 0.000 0.825 33 L CB 0.204 42.264 42.059 0.000 0.000 1.117 33 L HN 0.515 nan 8.230 nan 0.000 0.456 34 G N 0.221 109.024 108.800 0.005 0.000 2.666 34 G HA2 0.209 4.257 3.960 0.146 0.000 0.207 34 G HA3 0.209 4.257 3.960 0.146 0.000 0.207 34 G C 0.724 175.622 174.900 -0.002 0.000 1.481 34 G CA 0.355 45.458 45.100 0.005 0.000 1.071 34 G HN 0.660 nan 8.290 nan 0.000 0.572 35 S N -1.482 114.212 115.700 -0.010 0.000 2.540 35 S HA 0.091 4.649 4.470 0.146 0.000 0.222 35 S C 0.550 175.123 174.600 -0.046 0.000 1.008 35 S CA 0.303 58.490 58.200 -0.021 0.000 0.939 35 S CB 0.080 63.267 63.200 -0.022 0.000 0.865 35 S HN 0.468 nan 8.310 nan 0.000 0.499 36 D N 3.664 124.044 120.400 -0.033 0.000 2.554 36 D HA -0.044 4.684 4.640 0.146 0.000 0.251 36 D C 1.449 177.735 176.300 -0.023 0.000 1.213 36 D CA 1.057 55.041 54.000 -0.026 0.000 0.900 36 D CB 1.183 41.972 40.800 -0.017 0.000 1.135 36 D HN 0.485 nan 8.370 nan 0.000 0.522 37 T N 2.580 117.132 114.554 -0.003 0.000 2.665 37 T HA -0.249 4.189 4.350 0.146 0.000 0.268 37 T C 1.847 176.580 174.700 0.055 0.000 1.035 37 T CA 0.738 62.871 62.100 0.055 0.000 1.151 37 T CB -0.038 68.903 68.868 0.122 0.000 0.862 37 T HN 0.305 nan 8.240 nan 0.000 0.438 38 K N 0.983 121.408 120.400 0.041 0.000 2.071 38 K HA -0.190 4.217 4.320 0.146 0.000 0.217 38 K C 2.564 179.166 176.600 0.003 0.000 1.054 38 K CA 2.112 58.418 56.287 0.031 0.000 0.937 38 K CB -1.175 31.335 32.500 0.017 0.000 0.719 38 K HN 0.627 nan 8.250 nan 0.000 0.454 39 V N -1.449 118.448 119.914 -0.029 0.000 2.323 39 V HA -0.150 4.057 4.120 0.146 0.000 0.244 39 V C 2.559 178.578 176.094 -0.124 0.000 1.041 39 V CA 1.197 63.456 62.300 -0.068 0.000 1.025 39 V CB -0.817 30.963 31.823 -0.071 0.000 0.656 39 V HN 0.129 nan 8.190 nan 0.000 0.451 40 L N 1.860 122.999 121.223 -0.140 0.000 2.013 40 L HA -0.217 4.211 4.340 0.146 0.000 0.212 40 L C 3.040 179.760 176.870 -0.250 0.000 1.073 40 L CA 2.467 57.132 54.840 -0.292 0.000 0.753 40 L CB -0.744 41.112 42.059 -0.338 0.000 0.890 40 L HN 0.627 nan 8.230 nan 0.000 0.432 41 S N -1.720 114.007 115.700 0.046 0.000 2.356 41 S HA -0.209 4.349 4.470 0.146 0.000 0.223 41 S C 1.917 176.558 174.600 0.069 0.000 1.032 41 S CA 1.689 60.018 58.200 0.215 0.000 1.005 41 S CB -1.061 62.278 63.200 0.231 0.000 0.867 41 S HN 0.371 nan 8.310 nan 0.000 0.449 42 T N 2.904 117.455 114.554 -0.005 0.000 2.714 42 T HA -0.093 4.344 4.350 0.146 0.000 0.268 42 T C 1.656 176.289 174.700 -0.111 0.000 1.036 42 T CA 1.750 63.826 62.100 -0.039 0.000 1.148 42 T CB -0.653 68.185 68.868 -0.050 0.000 0.856 42 T HN 0.388 nan 8.240 nan 0.000 0.462 43 I N -0.165 120.266 120.570 -0.232 0.000 2.315 43 I HA -0.114 4.144 4.170 0.146 0.000 0.248 43 I C 1.863 177.801 176.117 -0.297 0.000 1.117 43 I CA 1.185 62.280 61.300 -0.342 0.000 1.404 43 I CB -0.293 37.423 38.000 -0.472 0.000 1.071 43 I HN 0.176 nan 8.210 nan 0.000 0.419 44 F N 1.000 120.871 119.950 -0.133 0.000 2.234 44 F HA -0.166 4.453 4.527 0.154 0.000 0.299 44 F C 2.435 178.134 175.800 -0.168 0.000 1.087 44 F CA 1.072 58.903 58.000 -0.282 0.000 1.340 44 F CB -0.668 38.012 39.000 -0.532 0.000 1.031 44 F HN 0.012 nan 8.300 nan 0.000 0.500 45 E N 0.338 120.600 120.200 0.103 0.000 2.017 45 E HA -0.197 4.241 4.350 0.146 0.000 0.193 45 E C 2.169 178.836 176.600 0.111 0.000 0.997 45 E CA 0.970 57.459 56.400 0.149 0.000 0.804 45 E CB -0.563 29.199 29.700 0.104 0.000 0.757 45 E HN 0.120 nan 8.360 nan 0.000 0.448 46 L N -0.176 121.037 121.223 -0.015 0.000 1.991 46 L HA -0.229 4.199 4.340 0.146 0.000 0.221 46 L C 2.150 178.953 176.870 -0.111 0.000 1.079 46 L CA 1.847 56.616 54.840 -0.118 0.000 0.778 46 L CB -0.785 41.093 42.059 -0.302 0.000 0.893 46 L HN 0.249 nan 8.230 nan 0.000 0.437 47 F N -1.000 118.922 119.950 -0.046 0.000 2.120 47 F HA -0.304 4.310 4.527 0.145 0.000 0.300 47 F C 2.574 178.383 175.800 0.015 0.000 1.095 47 F CA 1.698 59.687 58.000 -0.018 0.000 1.249 47 F CB -0.682 38.304 39.000 -0.022 0.000 0.995 47 F HN 0.065 nan 8.300 nan 0.000 0.480 48 S N -0.297 115.528 115.700 0.210 0.000 2.355 48 S HA -0.217 4.341 4.470 0.146 0.000 0.222 48 S C 2.006 176.574 174.600 -0.052 0.000 1.031 48 S CA 1.073 59.338 58.200 0.108 0.000 0.993 48 S CB -0.494 62.780 63.200 0.125 0.000 0.859 48 S HN 0.293 nan 8.310 nan 0.000 0.453 49 R N 1.596 122.092 120.500 -0.008 0.000 2.140 49 R HA -0.168 4.259 4.340 0.146 0.000 0.250 49 R C -1.119 175.153 176.300 -0.046 0.000 1.150 49 R CA 1.972 58.061 56.100 -0.018 0.000 0.966 49 R CB -1.337 29.095 30.300 0.220 0.000 0.869 49 R HN 0.318 nan 8.270 nan 0.000 0.445 50 P HA -0.109 nan 4.420 nan 0.000 0.216 50 P C 1.355 178.647 177.300 -0.014 0.000 1.153 50 P CA 1.310 64.413 63.100 0.005 0.000 0.844 50 P CB -0.124 31.593 31.700 0.029 0.000 0.787 51 I N -1.053 119.505 120.570 -0.019 0.000 2.113 51 I HA -0.231 4.027 4.170 0.146 0.000 0.238 51 I C 2.419 178.489 176.117 -0.079 0.000 1.070 51 I CA 1.607 62.888 61.300 -0.031 0.000 1.332 51 I CB -1.097 36.892 38.000 -0.018 0.000 1.044 51 I HN -0.130 nan 8.210 nan 0.000 0.402 52 I N 1.061 121.527 120.570 -0.174 0.000 2.087 52 I HA -0.380 3.878 4.170 0.146 0.000 0.240 52 I C 2.534 178.574 176.117 -0.129 0.000 1.054 52 I CA 1.683 62.847 61.300 -0.228 0.000 1.311 52 I CB -0.757 36.933 38.000 -0.516 0.000 1.024 52 I HN 0.354 nan 8.210 nan 0.000 0.402 53 N N 0.925 119.561 118.700 -0.107 0.000 2.094 53 N HA -0.253 4.575 4.740 0.146 0.000 0.191 53 N C 1.854 177.363 175.510 -0.001 0.000 1.023 53 N CA 1.544 54.578 53.050 -0.025 0.000 0.857 53 N CB -0.234 38.257 38.487 0.007 0.000 1.013 53 N HN 0.435 nan 8.380 nan 0.000 0.426 54 K N 1.251 121.648 120.400 -0.005 0.000 1.967 54 K HA -0.111 4.297 4.320 0.146 0.000 0.212 54 K C 1.986 178.610 176.600 0.040 0.000 1.044 54 K CA 0.976 57.273 56.287 0.016 0.000 0.942 54 K CB -0.277 32.231 32.500 0.014 0.000 0.726 54 K HN -0.034 nan 8.250 nan 0.000 0.440 55 I N 2.121 122.715 120.570 0.039 0.000 2.236 55 I HA -0.283 3.974 4.170 0.146 0.000 0.249 55 I C 2.731 178.945 176.117 0.162 0.000 1.102 55 I CA 1.690 63.049 61.300 0.098 0.000 1.365 55 I CB -1.727 36.297 38.000 0.040 0.000 1.051 55 I HN 0.367 nan 8.210 nan 0.000 0.420 56 A N 0.208 123.074 122.820 0.077 0.000 1.877 56 A HA -0.231 4.177 4.320 0.146 0.000 0.216 56 A C 2.399 180.097 177.584 0.190 0.000 1.186 56 A CA 1.720 53.825 52.037 0.114 0.000 0.620 56 A CB -0.687 18.331 19.000 0.030 0.000 0.822 56 A HN 0.478 nan 8.150 nan 0.000 0.443 57 E N -0.193 120.069 120.200 0.104 0.000 2.038 57 E HA -0.263 4.175 4.350 0.146 0.000 0.195 57 E C 2.076 178.717 176.600 0.069 0.000 1.000 57 E CA 1.590 58.032 56.400 0.068 0.000 0.803 57 E CB -0.173 29.546 29.700 0.032 0.000 0.750 57 E HN 0.624 nan 8.360 nan 0.000 0.448 58 K N -0.163 120.278 120.400 0.067 0.000 2.286 58 K HA -0.183 4.224 4.320 0.146 0.000 0.203 58 K C 1.072 177.612 176.600 -0.100 0.000 1.045 58 K CA 1.416 57.692 56.287 -0.019 0.000 0.935 58 K CB -0.094 32.382 32.500 -0.040 0.000 0.737 58 K HN 0.325 nan 8.250 nan 0.000 0.460 59 H N -1.061 118.067 119.070 0.096 0.000 2.592 59 H HA 0.126 4.771 4.556 0.149 0.000 0.279 59 H C 0.336 175.682 175.328 0.029 0.000 1.089 59 H CA 0.373 56.497 56.048 0.127 0.000 1.150 59 H CB 0.913 30.851 29.762 0.293 0.000 1.575 59 H HN 0.444 nan 8.280 nan 0.000 0.547 60 G N 1.454 110.301 108.800 0.079 0.000 2.333 60 G HA2 -0.305 3.743 3.960 0.146 0.000 0.296 60 G HA3 -0.305 3.743 3.960 0.146 0.000 0.296 60 G C -0.756 174.057 174.900 -0.145 0.000 1.059 60 G CA 0.136 45.208 45.100 -0.047 0.000 1.050 60 G HN 0.364 nan 8.290 nan 0.000 0.508 61 Y N -1.247 119.028 120.300 -0.041 0.000 2.468 61 Y HA 0.654 5.293 4.550 0.150 0.000 0.342 61 Y C 0.927 176.719 175.900 -0.179 0.000 1.021 61 Y CA -1.104 56.928 58.100 -0.113 0.000 1.079 61 Y CB 1.438 39.849 38.460 -0.082 0.000 1.226 61 Y HN 0.198 nan 8.280 nan 0.000 0.460 62 I N 3.563 124.030 120.570 -0.171 0.000 2.342 62 I HA 0.275 4.532 4.170 0.146 0.000 0.291 62 I C -0.769 175.226 176.117 -0.203 0.000 1.010 62 I CA -0.632 60.494 61.300 -0.289 0.000 1.308 62 I CB 0.872 38.507 38.000 -0.609 0.000 1.400 62 I HN 0.209 nan 8.210 nan 0.000 0.488 63 V N 6.492 126.376 119.914 -0.050 0.000 2.481 63 V HA 0.336 4.544 4.120 0.146 0.000 0.286 63 V C -0.076 176.084 176.094 0.111 0.000 1.042 63 V CA -0.502 61.832 62.300 0.057 0.000 0.928 63 V CB 1.450 33.342 31.823 0.114 0.000 0.986 63 V HN 0.683 nan 8.190 nan 0.000 0.462 64 E N 3.036 123.339 120.200 0.172 0.000 2.283 64 E HA 0.344 4.782 4.350 0.146 0.000 0.258 64 E C -0.986 175.648 176.600 0.057 0.000 0.893 64 E CA -0.444 56.051 56.400 0.159 0.000 0.798 64 E CB 2.020 31.896 29.700 0.293 0.000 1.242 64 E HN 0.722 nan 8.360 nan 0.000 0.414 65 E N 2.795 122.966 120.200 -0.048 0.000 2.349 65 E HA 0.254 4.692 4.350 0.146 0.000 0.265 65 E C -2.206 174.310 176.600 -0.141 0.000 1.064 65 E CA -1.858 54.410 56.400 -0.219 0.000 0.886 65 E CB 0.572 30.097 29.700 -0.292 0.000 1.036 65 E HN 0.189 nan 8.360 nan 0.000 0.413 66 P HA 0.041 nan 4.420 nan 0.000 0.272 66 P C -0.107 177.110 177.300 -0.139 0.000 1.223 66 P CA -0.072 62.949 63.100 -0.132 0.000 0.784 66 P CB 0.799 32.441 31.700 -0.097 0.000 0.923 67 K N 0.200 120.502 120.400 -0.164 0.000 2.098 67 K HA -0.008 4.400 4.320 0.146 0.000 0.203 67 K C 0.971 177.468 176.600 -0.172 0.000 1.051 67 K CA 0.807 57.004 56.287 -0.150 0.000 0.957 67 K CB 0.110 32.521 32.500 -0.149 0.000 0.738 67 K HN 0.600 nan 8.250 nan 0.000 0.447 68 Q N 1.514 121.148 119.800 -0.278 0.000 2.214 68 Q HA 0.200 4.627 4.340 0.146 0.000 0.251 68 Q C -0.673 175.222 176.000 -0.174 0.000 0.936 68 Q CA -0.392 55.228 55.803 -0.305 0.000 0.894 68 Q CB 1.293 29.649 28.738 -0.636 0.000 1.252 68 Q HN -0.000 nan 8.270 nan 0.000 0.448 69 Q N 0.749 120.518 119.800 -0.051 0.000 2.340 69 Q HA 0.120 4.548 4.340 0.146 0.000 0.249 69 Q C -0.826 175.284 176.000 0.183 0.000 0.957 69 Q CA 0.367 56.194 55.803 0.039 0.000 0.882 69 Q CB 0.400 29.153 28.738 0.025 0.000 1.235 69 Q HN 0.849 nan 8.270 nan 0.000 0.439 70 N N 1.641 120.444 118.700 0.171 0.000 2.814 70 N HA -0.184 4.644 4.740 0.146 0.000 0.247 70 N C -1.790 173.858 175.510 0.229 0.000 1.089 70 N CA -0.001 53.158 53.050 0.182 0.000 0.682 70 N CB -0.948 37.614 38.487 0.126 0.000 0.970 70 N HN 0.477 nan 8.380 nan 0.000 0.554 71 H N -0.118 118.975 119.070 0.038 0.000 2.782 71 H HA 0.330 4.974 4.556 0.147 0.000 0.347 71 H C -1.011 174.337 175.328 0.033 0.000 1.038 71 H CA -0.525 55.549 56.048 0.043 0.000 1.255 71 H CB 0.692 30.451 29.762 -0.005 0.000 1.623 71 H HN 0.267 nan 8.280 nan 0.000 0.525 72 Y N 5.579 125.852 120.300 -0.045 0.000 2.308 72 Y HA 0.481 5.118 4.550 0.146 0.000 0.329 72 Y C -2.840 172.932 175.900 -0.213 0.000 1.111 72 Y CA -2.053 55.946 58.100 -0.170 0.000 1.179 72 Y CB 1.069 39.318 38.460 -0.352 0.000 1.201 72 Y HN 0.475 nan 8.280 nan 0.000 0.483 73 P HA 0.296 nan 4.420 nan 0.000 0.319 73 P C -0.482 176.580 177.300 -0.398 0.000 1.291 73 P CA -0.211 62.285 63.100 -1.007 0.000 0.817 73 P CB 1.576 32.454 31.700 -1.369 0.000 1.349 74 D N -1.145 119.088 120.400 -0.279 0.000 2.084 74 D HA 0.014 4.742 4.640 0.146 0.000 0.194 74 D C -0.040 175.910 176.300 -0.584 0.000 0.990 74 D CA 1.764 55.592 54.000 -0.287 0.000 0.826 74 D CB -0.270 40.522 40.800 -0.014 0.000 0.971 74 D HN 0.287 nan 8.370 nan 0.000 0.453 75 F N -0.684 119.206 119.950 -0.100 0.000 2.547 75 F HA 0.352 4.964 4.527 0.142 0.000 0.316 75 F C 0.014 175.785 175.800 -0.048 0.000 1.121 75 F CA -0.829 57.140 58.000 -0.052 0.000 0.911 75 F CB 2.252 41.232 39.000 -0.034 0.000 1.179 75 F HN -0.489 nan 8.300 nan 0.000 0.443 76 T N 4.606 119.269 114.554 0.182 0.000 2.794 76 T HA 0.656 5.094 4.350 0.146 0.000 0.280 76 T C -0.764 174.037 174.700 0.169 0.000 0.987 76 T CA -0.422 61.798 62.100 0.200 0.000 0.993 76 T CB 0.905 69.959 68.868 0.310 0.000 0.939 76 T HN 0.187 nan 8.240 nan 0.000 0.449 77 L N 4.550 125.821 121.223 0.081 0.000 2.346 77 L HA 0.740 5.168 4.340 0.146 0.000 0.274 77 L C -0.928 176.023 176.870 0.136 0.000 1.007 77 L CA -0.688 54.154 54.840 0.004 0.000 0.818 77 L CB 1.180 43.100 42.059 -0.231 0.000 1.284 77 L HN 0.792 nan 8.230 nan 0.000 0.424 78 Y N -0.000 120.376 120.300 0.126 0.000 2.452 78 Y HA 0.449 5.086 4.550 0.145 0.000 0.323 78 Y C -1.619 174.297 175.900 0.026 0.000 1.244 78 Y CA -1.544 56.591 58.100 0.058 0.000 1.158 78 Y CB 0.690 39.039 38.460 -0.185 0.000 1.332 78 Y HN 0.461 nan 8.280 nan 0.000 0.456 79 K N 4.933 125.305 120.400 -0.047 0.000 2.218 79 K HA 0.287 4.694 4.320 0.146 0.000 0.276 79 K C -2.047 174.551 176.600 -0.003 0.000 1.022 79 K CA -1.622 54.544 56.287 -0.201 0.000 0.946 79 K CB 1.055 33.367 32.500 -0.314 0.000 1.000 79 K HN 0.434 nan 8.250 nan 0.000 0.468 80 P HA -0.283 nan 4.420 nan 0.000 0.218 80 P C 0.725 178.047 177.300 0.037 0.000 1.152 80 P CA 1.634 64.757 63.100 0.038 0.000 0.857 80 P CB 0.119 31.807 31.700 -0.019 0.000 0.787 81 S N -0.405 115.289 115.700 -0.011 0.000 2.406 81 S HA -0.030 4.528 4.470 0.146 0.000 0.224 81 S C 0.993 175.582 174.600 -0.018 0.000 1.030 81 S CA 0.317 58.506 58.200 -0.019 0.000 0.958 81 S CB -0.705 62.472 63.200 -0.039 0.000 0.811 81 S HN 0.309 nan 8.310 nan 0.000 0.489 82 E N 2.808 122.996 120.200 -0.020 0.000 2.597 82 E HA 0.202 4.640 4.350 0.146 0.000 0.235 82 E C -1.983 174.601 176.600 -0.026 0.000 1.155 82 E CA -1.976 54.408 56.400 -0.027 0.000 1.199 82 E CB 0.526 30.204 29.700 -0.035 0.000 1.409 82 E HN 0.389 nan 8.360 nan 0.000 0.453 83 P HA -0.193 nan 4.420 nan 0.000 0.218 83 P C 0.525 177.666 177.300 -0.265 0.000 1.148 83 P CA 1.173 64.156 63.100 -0.194 0.000 0.822 83 P CB 0.244 31.819 31.700 -0.209 0.000 0.784 84 N N -0.644 117.955 118.700 -0.169 0.000 2.521 84 N HA -0.005 4.823 4.740 0.146 0.000 0.188 84 N C 0.189 175.606 175.510 -0.154 0.000 1.146 84 N CA 0.352 53.303 53.050 -0.164 0.000 0.893 84 N CB -0.180 38.250 38.487 -0.095 0.000 0.975 84 N HN 0.192 nan 8.380 nan 0.000 0.451 85 K N 0.683 121.001 120.400 -0.135 0.000 2.901 85 K HA 0.203 4.611 4.320 0.146 0.000 0.199 85 K C -0.731 175.796 176.600 -0.122 0.000 1.140 85 K CA -0.236 55.990 56.287 -0.102 0.000 1.030 85 K CB 0.918 33.396 32.500 -0.037 0.000 1.437 85 K HN 0.023 nan 8.250 nan 0.000 0.552 86 K N 0.938 121.178 120.400 -0.268 0.000 2.090 86 K HA 0.447 4.855 4.320 0.146 0.000 0.250 86 K C -0.130 176.340 176.600 -0.217 0.000 1.004 86 K CA -0.452 55.663 56.287 -0.288 0.000 0.919 86 K CB 1.155 33.268 32.500 -0.645 0.000 1.045 86 K HN 0.135 nan 8.250 nan 0.000 0.471 87 I N 1.319 121.782 120.570 -0.179 0.000 2.436 87 I HA 0.308 4.566 4.170 0.146 0.000 0.289 87 I C -0.712 175.301 176.117 -0.172 0.000 1.010 87 I CA -0.736 60.372 61.300 -0.320 0.000 1.098 87 I CB 2.006 39.624 38.000 -0.637 0.000 1.266 87 I HN 0.600 nan 8.210 nan 0.000 0.434 88 A N 7.923 130.583 122.820 -0.267 0.000 2.304 88 A HA 0.856 5.264 4.320 0.146 0.000 0.323 88 A C -0.599 176.857 177.584 -0.214 0.000 1.195 88 A CA -0.424 51.430 52.037 -0.304 0.000 0.826 88 A CB 0.532 19.069 19.000 -0.772 0.000 1.184 88 A HN 0.671 nan 8.150 nan 0.000 0.496 89 I N 2.007 122.533 120.570 -0.074 0.000 2.436 89 I HA 0.332 4.590 4.170 0.146 0.000 0.289 89 I C -1.138 175.045 176.117 0.109 0.000 1.010 89 I CA -0.641 60.709 61.300 0.084 0.000 1.098 89 I CB 2.158 40.233 38.000 0.125 0.000 1.266 89 I HN 0.497 nan 8.210 nan 0.000 0.434 90 D N 6.091 126.564 120.400 0.121 0.000 2.256 90 D HA 0.507 5.235 4.640 0.146 0.000 0.246 90 D C -0.531 175.837 176.300 0.113 0.000 1.042 90 D CA -0.290 53.785 54.000 0.126 0.000 0.841 90 D CB 2.129 43.037 40.800 0.180 0.000 1.223 90 D HN 0.216 nan 8.370 nan 0.000 0.470 91 I N 2.991 123.651 120.570 0.149 0.000 2.315 91 I HA 0.275 4.533 4.170 0.146 0.000 0.291 91 I C 0.118 176.289 176.117 0.091 0.000 1.006 91 I CA -0.644 60.735 61.300 0.133 0.000 1.265 91 I CB 0.738 38.878 38.000 0.233 0.000 1.387 91 I HN -0.017 nan 8.210 nan 0.000 0.475 92 K N 5.002 125.390 120.400 -0.020 0.000 2.270 92 K HA 0.632 5.040 4.320 0.146 0.000 0.255 92 K C -0.442 176.214 176.600 0.093 0.000 0.936 92 K CA -0.612 55.673 56.287 -0.004 0.000 0.809 92 K CB 2.606 34.991 32.500 -0.191 0.000 1.131 92 K HN 0.502 nan 8.250 nan 0.000 0.427 93 T N 0.328 115.057 114.554 0.291 0.000 2.893 93 T HA 0.578 5.015 4.350 0.146 0.000 0.291 93 T C -0.442 174.490 174.700 0.388 0.000 1.028 93 T CA -0.547 61.775 62.100 0.370 0.000 0.995 93 T CB 2.154 71.296 68.868 0.457 0.000 1.051 93 T HN 0.487 nan 8.240 nan 0.000 0.470 94 T N 1.147 115.831 114.554 0.216 0.000 2.792 94 T HA 0.685 5.123 4.350 0.146 0.000 0.303 94 T C -2.071 172.406 174.700 -0.373 0.000 1.310 94 T CA -0.728 61.291 62.100 -0.135 0.000 1.007 94 T CB 1.055 69.560 68.868 -0.606 0.000 1.335 94 T HN 0.609 nan 8.240 nan 0.000 0.504 95 Y N -0.781 119.202 120.300 -0.528 0.000 2.524 95 Y HA 0.767 5.409 4.550 0.154 0.000 0.347 95 Y C -0.259 175.417 175.900 -0.373 0.000 1.005 95 Y CA -1.201 56.465 58.100 -0.723 0.000 1.025 95 Y CB 1.083 39.146 38.460 -0.661 0.000 1.275 95 Y HN 0.598 nan 8.280 nan 0.000 0.460 96 T N -0.713 113.731 114.554 -0.184 0.000 2.797 96 T HA 0.324 4.762 4.350 0.146 0.000 0.279 96 T C 0.061 174.778 174.700 0.029 0.000 0.991 96 T CA -0.801 61.224 62.100 -0.125 0.000 0.979 96 T CB 1.229 70.009 68.868 -0.147 0.000 0.943 96 T HN 0.775 nan 8.240 nan 0.000 0.444 97 N N 1.920 120.645 118.700 0.042 0.000 2.396 97 N HA -0.002 4.826 4.740 0.146 0.000 0.180 97 N C 0.245 175.784 175.510 0.048 0.000 1.028 97 N CA 0.795 53.894 53.050 0.082 0.000 0.893 97 N CB -0.024 38.508 38.487 0.075 0.000 0.967 97 N HN 0.814 nan 8.380 nan 0.000 0.440 98 K N 0.061 120.469 120.400 0.013 0.000 2.557 98 K HA 0.296 4.703 4.320 0.146 0.000 0.257 98 K C -1.330 175.255 176.600 -0.024 0.000 0.933 98 K CA -0.700 55.590 56.287 0.005 0.000 0.820 98 K CB 1.409 33.913 32.500 0.008 0.000 1.330 98 K HN -0.299 nan 8.250 nan 0.000 0.432 99 E N 1.569 121.756 120.200 -0.022 0.000 2.502 99 E HA -0.092 4.346 4.350 0.146 0.000 0.261 99 E C 0.243 176.808 176.600 -0.059 0.000 0.974 99 E CA 1.293 57.666 56.400 -0.045 0.000 0.936 99 E CB 0.130 29.811 29.700 -0.032 0.000 0.926 99 E HN 0.894 nan 8.360 nan 0.000 0.459 100 N N 0.259 118.900 118.700 -0.098 0.000 2.967 100 N HA -0.236 4.592 4.740 0.146 0.000 0.241 100 N C -0.849 174.512 175.510 -0.248 0.000 0.983 100 N CA 0.959 53.933 53.050 -0.126 0.000 0.918 100 N CB -0.838 37.633 38.487 -0.026 0.000 1.109 100 N HN 0.621 nan 8.380 nan 0.000 0.567 101 E N 1.031 121.106 120.200 -0.208 0.000 2.398 101 E HA 0.067 4.505 4.350 0.146 0.000 0.263 101 E C -0.428 175.967 176.600 -0.343 0.000 1.046 101 E CA -0.194 56.076 56.400 -0.216 0.000 0.908 101 E CB 0.500 30.110 29.700 -0.150 0.000 0.963 101 E HN 0.161 nan 8.360 nan 0.000 0.431 102 K N 4.529 124.766 120.400 -0.271 0.000 2.245 102 K HA 0.069 4.476 4.320 0.146 0.000 0.281 102 K C 0.253 176.584 176.600 -0.447 0.000 1.079 102 K CA -0.054 56.071 56.287 -0.270 0.000 1.000 102 K CB -0.377 32.161 32.500 0.063 0.000 1.038 102 K HN 0.386 nan 8.250 nan 0.000 0.430 103 I N 0.292 120.617 120.570 -0.408 0.000 3.021 103 I HA 0.355 4.613 4.170 0.146 0.000 0.303 103 I C -0.301 175.504 176.117 -0.519 0.000 1.044 103 I CA -0.614 60.382 61.300 -0.507 0.000 1.266 103 I CB 0.935 38.608 38.000 -0.545 0.000 1.447 103 I HN 0.450 nan 8.210 nan 0.000 0.593 104 K N 2.279 122.311 120.400 -0.613 0.000 2.583 104 K HA 0.473 4.880 4.320 0.146 0.000 0.260 104 K C -2.219 174.087 176.600 -0.490 0.000 0.931 104 K CA -0.682 55.403 56.287 -0.336 0.000 0.849 104 K CB 1.167 33.614 32.500 -0.088 0.000 1.347 104 K HN 0.590 nan 8.250 nan 0.000 0.425 105 F N 0.466 120.436 119.950 0.032 0.000 2.557 105 F HA 0.551 5.126 4.527 0.082 0.000 0.336 105 F C 0.585 176.427 175.800 0.071 0.000 1.058 105 F CA -1.028 56.986 58.000 0.024 0.000 0.988 105 F CB 2.236 41.246 39.000 0.017 0.000 1.275 105 F HN 0.529 nan 8.300 nan 0.000 0.488 106 T N 1.789 116.511 114.554 0.279 0.000 2.794 106 T HA 0.582 5.020 4.350 0.146 0.000 0.280 106 T C -0.644 174.142 174.700 0.143 0.000 0.987 106 T CA -0.531 61.667 62.100 0.164 0.000 0.993 106 T CB 0.266 69.208 68.868 0.124 0.000 0.939 106 T HN 0.534 nan 8.240 nan 0.000 0.449 107 L N 5.270 126.536 121.223 0.072 0.000 3.030 107 L HA 0.585 5.012 4.340 0.146 0.000 0.252 107 L C 1.141 178.024 176.870 0.021 0.000 1.316 107 L CA -0.611 54.264 54.840 0.057 0.000 0.975 107 L CB -0.185 41.902 42.059 0.047 0.000 1.357 107 L HN 1.068 nan 8.230 nan 0.000 0.534 108 G N -0.100 108.722 108.800 0.037 0.000 2.725 108 G HA2 -0.004 4.044 3.960 0.146 0.000 0.220 108 G HA3 -0.004 4.044 3.960 0.146 0.000 0.220 108 G C -0.139 174.702 174.900 -0.098 0.000 1.357 108 G CA -0.529 44.585 45.100 0.023 0.000 0.866 108 G HN 0.596 nan 8.290 nan 0.000 0.548 109 G N -1.841 106.857 108.800 -0.171 0.000 2.471 109 G HA2 0.715 4.763 3.960 0.146 0.000 0.332 109 G HA3 0.715 4.763 3.960 0.146 0.000 0.332 109 G C 0.321 174.984 174.900 -0.396 0.000 1.176 109 G CA 0.344 45.263 45.100 -0.301 0.000 0.949 109 G HN 1.725 nan 8.290 nan 0.000 0.488 110 Y N -2.007 118.097 120.300 -0.327 0.000 2.457 110 Y HA 0.336 4.969 4.550 0.139 0.000 0.263 110 Y C 1.405 177.161 175.900 -0.239 0.000 1.164 110 Y CA 0.303 58.228 58.100 -0.292 0.000 1.274 110 Y CB 0.387 38.776 38.460 -0.119 0.000 1.097 110 Y HN 0.247 nan 8.280 nan 0.000 0.523 111 T N -1.421 112.909 114.554 -0.372 0.000 2.975 111 T HA 0.111 4.549 4.350 0.146 0.000 0.257 111 T C 1.222 175.779 174.700 -0.238 0.000 1.003 111 T CA 0.518 62.469 62.100 -0.247 0.000 0.932 111 T CB 0.129 68.847 68.868 -0.251 0.000 1.087 111 T HN 0.419 nan 8.240 nan 0.000 0.512 112 S N 2.718 118.218 115.700 -0.332 0.000 2.702 112 S HA 0.201 4.758 4.470 0.146 0.000 0.166 112 S C 1.618 176.083 174.600 -0.225 0.000 1.143 112 S CA -0.037 58.033 58.200 -0.216 0.000 1.904 112 S CB -1.060 62.094 63.200 -0.076 0.000 0.492 112 S HN 0.345 nan 8.310 nan 0.000 0.431 113 F N 1.470 121.405 119.950 -0.025 0.000 2.225 113 F HA -0.059 4.551 4.527 0.139 0.000 0.302 113 F C 1.975 177.654 175.800 -0.201 0.000 1.068 113 F CA 0.603 58.630 58.000 0.046 0.000 1.327 113 F CB -1.100 38.074 39.000 0.290 0.000 1.043 113 F HN 0.146 nan 8.300 nan 0.000 0.506 114 I N 0.616 120.730 120.570 -0.761 0.000 2.226 114 I HA -0.225 4.033 4.170 0.146 0.000 0.245 114 I C 2.554 178.378 176.117 -0.489 0.000 1.100 114 I CA 1.595 62.453 61.300 -0.736 0.000 1.374 114 I CB -0.402 37.237 38.000 -0.601 0.000 1.057 114 I HN 0.272 nan 8.210 nan 0.000 0.413 115 R N -0.260 120.055 120.500 -0.310 0.000 2.072 115 R HA 0.028 4.456 4.340 0.146 0.000 0.214 115 R C 2.084 178.317 176.300 -0.111 0.000 1.168 115 R CA 0.378 56.372 56.100 -0.176 0.000 1.020 115 R CB -0.642 29.590 30.300 -0.114 0.000 0.914 115 R HN 0.279 nan 8.270 nan 0.000 0.449 116 N N 0.924 119.577 118.700 -0.079 0.000 2.043 116 N HA -0.232 4.596 4.740 0.146 0.000 0.193 116 N C 0.770 176.304 175.510 0.041 0.000 1.037 116 N CA 2.067 55.112 53.050 -0.008 0.000 0.851 116 N CB -0.030 38.464 38.487 0.013 0.000 1.027 116 N HN 0.256 nan 8.380 nan 0.000 0.422 117 N N -2.967 115.786 118.700 0.087 0.000 2.928 117 N HA -0.174 4.654 4.740 0.146 0.000 0.186 117 N C 0.633 176.318 175.510 0.292 0.000 1.280 117 N CA 2.441 55.610 53.050 0.199 0.000 1.285 117 N CB -1.657 36.923 38.487 0.155 0.000 0.961 117 N HN 0.380 nan 8.380 nan 0.000 0.549 118 T N -2.946 111.734 114.554 0.209 0.000 2.964 118 T HA 0.233 4.671 4.350 0.146 0.000 0.249 118 T C 0.610 175.419 174.700 0.183 0.000 1.000 118 T CA 0.386 62.606 62.100 0.201 0.000 0.992 118 T CB 0.241 69.192 68.868 0.139 0.000 1.087 118 T HN 0.454 nan 8.240 nan 0.000 0.489 119 K N 2.258 122.748 120.400 0.150 0.000 2.436 119 K HA 0.082 4.490 4.320 0.146 0.000 0.282 119 K C -0.227 176.459 176.600 0.142 0.000 1.044 119 K CA 0.455 56.803 56.287 0.102 0.000 1.028 119 K CB -0.290 32.239 32.500 0.048 0.000 0.919 119 K HN 0.252 nan 8.250 nan 0.000 0.474 120 N N 1.503 120.195 118.700 -0.013 0.000 2.800 120 N HA -0.248 4.580 4.740 0.146 0.000 0.250 120 N C -0.865 174.632 175.510 -0.022 0.000 1.078 120 N CA 1.176 54.118 53.050 -0.179 0.000 0.804 120 N CB -1.227 37.216 38.487 -0.073 0.000 1.135 120 N HN 0.599 nan 8.380 nan 0.000 0.565 121 I N -0.646 119.989 120.570 0.109 0.000 2.441 121 I HA 0.281 4.539 4.170 0.146 0.000 0.295 121 I C 1.371 177.592 176.117 0.174 0.000 0.994 121 I CA -0.841 60.537 61.300 0.130 0.000 1.144 121 I CB 1.260 39.374 38.000 0.190 0.000 1.314 121 I HN -0.169 nan 8.210 nan 0.000 0.445 122 V N 7.051 127.049 119.914 0.141 0.000 2.287 122 V HA -0.225 3.983 4.120 0.146 0.000 0.248 122 V C 0.001 176.010 176.094 -0.141 0.000 1.053 122 V CA 1.701 64.014 62.300 0.023 0.000 1.027 122 V CB -0.685 31.138 31.823 0.000 0.000 0.646 122 V HN 0.612 nan 8.190 nan 0.000 0.447 123 Y N -1.365 119.017 120.300 0.138 0.000 2.485 123 Y HA 0.497 5.134 4.550 0.144 0.000 0.345 123 Y C -2.326 173.672 175.900 0.163 0.000 0.998 123 Y CA -3.254 54.882 58.100 0.060 0.000 1.059 123 Y CB 1.123 39.505 38.460 -0.130 0.000 1.234 123 Y HN -0.006 nan 8.280 nan 0.000 0.461 124 P HA -0.110 nan 4.420 nan 0.000 0.261 124 P C 0.726 178.260 177.300 0.391 0.000 1.173 124 P CA 0.411 63.685 63.100 0.291 0.000 0.760 124 P CB 0.346 32.167 31.700 0.201 0.000 0.783 125 F N 4.208 124.366 119.950 0.347 0.000 2.111 125 F HA -0.296 4.313 4.527 0.137 0.000 0.300 125 F C 1.498 177.540 175.800 0.403 0.000 1.088 125 F CA 2.555 60.822 58.000 0.444 0.000 1.243 125 F CB -0.670 38.565 39.000 0.391 0.000 0.996 125 F HN 0.387 nan 8.300 nan 0.000 0.483 126 D N -0.837 119.854 120.400 0.486 0.000 2.379 126 D HA -0.145 4.583 4.640 0.146 0.000 0.243 126 D C 1.152 177.528 176.300 0.126 0.000 1.088 126 D CA 0.677 54.866 54.000 0.315 0.000 0.925 126 D CB -0.620 40.325 40.800 0.241 0.000 0.888 126 D HN 0.563 nan 8.370 nan 0.000 0.529 127 Q N -1.140 118.668 119.800 0.013 0.000 2.189 127 Q HA 0.117 4.545 4.340 0.146 0.000 0.223 127 Q C -0.621 175.166 176.000 -0.355 0.000 0.828 127 Q CA -0.283 55.403 55.803 -0.195 0.000 0.967 127 Q CB 0.450 28.999 28.738 -0.316 0.000 1.139 127 Q HN 0.364 nan 8.270 nan 0.000 0.497 128 Y N 1.283 121.481 120.300 -0.170 0.000 2.326 128 Y HA 0.175 4.817 4.550 0.154 0.000 0.337 128 Y C 1.255 177.022 175.900 -0.223 0.000 1.023 128 Y CA -0.682 57.232 58.100 -0.309 0.000 1.143 128 Y CB 0.758 38.887 38.460 -0.552 0.000 1.183 128 Y HN 0.092 nan 8.280 nan 0.000 0.485 129 I N -0.244 120.278 120.570 -0.081 0.000 3.645 129 I HA 0.573 4.830 4.170 0.146 0.000 0.300 129 I C 0.576 176.671 176.117 -0.038 0.000 1.260 129 I CA 0.112 61.394 61.300 -0.030 0.000 1.365 129 I CB 0.367 38.347 38.000 -0.033 0.000 1.077 129 I HN 0.425 nan 8.210 nan 0.000 0.439 130 A N 0.651 123.348 122.820 -0.204 0.000 2.556 130 A HA 0.708 5.116 4.320 0.146 0.000 0.294 130 A C -1.258 176.059 177.584 -0.445 0.000 1.091 130 A CA -0.420 51.483 52.037 -0.224 0.000 0.704 130 A CB 1.007 19.761 19.000 -0.409 0.000 1.300 130 A HN 0.387 nan 8.150 nan 0.000 0.406 131 H N 0.962 119.999 119.070 -0.055 0.000 2.974 131 H HA 0.198 4.843 4.556 0.148 0.000 0.285 131 H C -1.236 174.221 175.328 0.216 0.000 1.227 131 H CA -0.455 55.602 56.048 0.014 0.000 1.569 131 H CB 0.438 30.257 29.762 0.096 0.000 1.648 131 H HN 0.684 nan 8.280 nan 0.000 0.521 132 W N 2.388 123.725 121.300 0.062 0.000 2.089 132 W HA 0.487 5.229 4.660 0.136 0.000 0.362 132 W C 0.439 176.955 176.519 -0.005 0.000 1.362 132 W CA -0.462 56.883 57.345 0.001 0.000 1.460 132 W CB 0.496 29.918 29.460 -0.063 0.000 1.204 132 W HN 0.315 nan 8.180 nan 0.000 0.657 133 I N 1.771 122.447 120.570 0.177 0.000 2.685 133 I HA 0.183 4.441 4.170 0.146 0.000 0.289 133 I C -1.072 174.904 176.117 -0.234 0.000 1.292 133 I CA -0.745 60.544 61.300 -0.018 0.000 1.050 133 I CB 1.705 39.678 38.000 -0.045 0.000 1.301 133 I HN 0.049 nan 8.210 nan 0.000 0.425 134 I N 4.815 125.206 120.570 -0.298 0.000 2.412 134 I HA 0.657 4.915 4.170 0.146 0.000 0.296 134 I C 0.407 176.096 176.117 -0.713 0.000 0.987 134 I CA -0.312 60.684 61.300 -0.507 0.000 1.180 134 I CB 2.033 39.856 38.000 -0.294 0.000 1.340 134 I HN 0.612 nan 8.210 nan 0.000 0.455 135 G N 4.919 112.979 108.800 -1.233 0.000 2.662 135 G HA2 0.623 4.671 3.960 0.146 0.000 0.302 135 G HA3 0.623 4.671 3.960 0.146 0.000 0.302 135 G C -1.788 172.609 174.900 -0.838 0.000 1.389 135 G CA -0.317 44.088 45.100 -1.158 0.000 0.998 135 G HN 0.372 nan 8.290 nan 0.000 0.502 136 Y N 0.760 120.810 120.300 -0.416 0.000 2.352 136 Y HA 0.551 5.190 4.550 0.147 0.000 0.339 136 Y C 0.060 175.858 175.900 -0.171 0.000 0.992 136 Y CA -0.853 56.983 58.100 -0.441 0.000 1.100 136 Y CB 2.780 40.531 38.460 -1.182 0.000 1.192 136 Y HN 0.328 nan 8.280 nan 0.000 0.458 137 V N 4.645 124.577 119.914 0.030 0.000 2.444 137 V HA 0.404 4.612 4.120 0.146 0.000 0.294 137 V C -1.025 175.080 176.094 0.019 0.000 1.022 137 V CA -1.089 61.197 62.300 -0.024 0.000 0.850 137 V CB 0.553 32.370 31.823 -0.009 0.000 0.992 137 V HN 0.676 nan 8.190 nan 0.000 0.426 138 Y N 1.135 121.478 120.300 0.072 0.000 2.602 138 Y HA 0.831 5.471 4.550 0.150 0.000 0.342 138 Y C 0.069 176.063 175.900 0.156 0.000 1.029 138 Y CA -1.310 56.875 58.100 0.142 0.000 1.080 138 Y CB 1.391 39.990 38.460 0.232 0.000 1.284 138 Y HN 0.395 nan 8.280 nan 0.000 0.485 139 T N 2.995 117.740 114.554 0.318 0.000 2.811 139 T HA 0.325 4.763 4.350 0.146 0.000 0.309 139 T C 0.143 175.035 174.700 0.320 0.000 1.005 139 T CA -0.794 61.431 62.100 0.209 0.000 0.955 139 T CB 0.245 69.182 68.868 0.115 0.000 0.970 139 T HN 0.783 nan 8.240 nan 0.000 0.496 151 Y N 1.498 121.702 120.300 -0.159 0.000 2.693 151 Y HA 0.706 5.345 4.550 0.147 0.000 0.331 151 Y C 0.407 176.233 175.900 -0.123 0.000 1.092 151 Y CA -1.039 56.994 58.100 -0.112 0.000 1.131 151 Y CB 1.569 39.982 38.460 -0.079 0.000 1.318 151 Y HN 0.777 nan 8.280 nan 0.000 0.510 152 N N -1.176 117.583 118.700 0.097 0.000 2.312 152 N HA 0.286 5.114 4.740 0.146 0.000 0.296 152 N C -0.038 175.490 175.510 0.029 0.000 1.193 152 N CA -0.678 52.385 53.050 0.022 0.000 0.773 152 N CB 0.928 39.408 38.487 -0.011 0.000 1.435 152 N HN 0.525 nan 8.380 nan 0.000 0.484 153 I N 0.608 121.180 120.570 0.004 0.000 2.367 153 I HA -0.308 3.950 4.170 0.146 0.000 0.256 153 I C 1.004 177.123 176.117 0.003 0.000 1.132 153 I CA 1.427 62.727 61.300 -0.001 0.000 1.397 153 I CB -1.268 36.728 38.000 -0.007 0.000 1.074 153 I HN 0.656 nan 8.210 nan 0.000 0.435 154 N N 0.761 119.466 118.700 0.008 0.000 2.270 154 N HA -0.144 4.684 4.740 0.146 0.000 0.181 154 N C 0.857 176.377 175.510 0.018 0.000 1.016 154 N CA 0.766 53.821 53.050 0.009 0.000 0.870 154 N CB 0.077 38.567 38.487 0.005 0.000 0.979 154 N HN 0.535 nan 8.380 nan 0.000 0.431 155 E N 0.387 120.611 120.200 0.040 0.000 2.542 155 E HA 0.055 4.493 4.350 0.146 0.000 0.224 155 E C 0.505 177.115 176.600 0.016 0.000 1.110 155 E CA -0.246 56.188 56.400 0.056 0.000 1.350 155 E CB 0.264 30.043 29.700 0.133 0.000 1.302 155 E HN 0.087 nan 8.360 nan 0.000 0.435 156 L N 2.855 124.068 121.223 -0.016 0.000 1.963 156 L HA -0.236 4.192 4.340 0.146 0.000 0.220 156 L C 1.370 178.180 176.870 -0.101 0.000 1.076 156 L CA 1.969 56.774 54.840 -0.058 0.000 0.772 156 L CB -0.897 41.139 42.059 -0.039 0.000 0.892 156 L HN 0.485 nan 8.230 nan 0.000 0.435 157 N N -0.349 118.310 118.700 -0.068 0.000 3.259 157 N HA -0.021 4.807 4.740 0.146 0.000 0.308 157 N C 0.170 175.632 175.510 -0.080 0.000 1.334 157 N CA 0.118 53.121 53.050 -0.079 0.000 1.202 157 N CB 0.139 38.594 38.487 -0.053 0.000 1.485 157 N HN 0.552 nan 8.380 nan 0.000 0.549 158 E N 0.262 120.385 120.200 -0.128 0.000 2.702 158 E HA 0.274 4.712 4.350 0.146 0.000 0.225 158 E C -0.203 176.255 176.600 -0.236 0.000 0.942 158 E CA -0.214 56.132 56.400 -0.091 0.000 1.210 158 E CB 0.926 30.648 29.700 0.035 0.000 1.143 158 E HN 0.443 nan 8.360 nan 0.000 0.544 159 I N 3.636 123.950 120.570 -0.427 0.000 2.342 159 I HA 0.230 4.488 4.170 0.146 0.000 0.291 159 I C -2.182 173.760 176.117 -0.290 0.000 1.010 159 I CA -2.016 58.927 61.300 -0.594 0.000 1.308 159 I CB 0.687 38.292 38.000 -0.659 0.000 1.400 159 I HN -0.264 nan 8.210 nan 0.000 0.488 160 P HA 0.183 nan 4.420 nan 0.000 0.276 160 P C -0.963 176.245 177.300 -0.154 0.000 1.264 160 P CA -0.279 62.743 63.100 -0.129 0.000 0.769 160 P CB 0.323 31.991 31.700 -0.053 0.000 0.840 161 K N 4.952 125.224 120.400 -0.212 0.000 2.218 161 K HA 0.243 4.651 4.320 0.146 0.000 0.276 161 K C -1.584 174.857 176.600 -0.265 0.000 1.022 161 K CA -1.477 54.622 56.287 -0.312 0.000 0.946 161 K CB 0.407 32.581 32.500 -0.542 0.000 1.000 161 K HN 0.322 nan 8.250 nan 0.000 0.468 162 P HA 0.007 nan 4.420 nan 0.000 0.253 162 P C -1.492 175.894 177.300 0.143 0.000 1.508 162 P CA 0.193 63.297 63.100 0.006 0.000 0.883 162 P CB -0.282 31.450 31.700 0.054 0.000 1.519 163 Y N -3.819 116.484 120.300 0.006 0.000 2.818 163 Y HA 0.775 5.414 4.550 0.149 0.000 0.341 163 Y C -1.431 174.520 175.900 0.086 0.000 1.283 163 Y CA -1.422 56.734 58.100 0.093 0.000 1.075 163 Y CB 0.646 39.127 38.460 0.035 0.000 1.370 163 Y HN -0.289 nan 8.280 nan 0.000 0.448 164 K N 0.248 120.865 120.400 0.361 0.000 2.625 164 K HA 0.483 4.890 4.320 0.146 0.000 0.284 164 K C -0.548 176.201 176.600 0.248 0.000 0.984 164 K CA -0.232 56.174 56.287 0.199 0.000 0.865 164 K CB 1.698 34.230 32.500 0.054 0.000 1.468 164 K HN 1.799 nan 8.250 nan 0.000 0.407 165 G N 1.288 110.186 108.800 0.164 0.000 2.331 165 G HA2 -0.185 3.863 3.960 0.146 0.000 0.254 165 G HA3 -0.185 3.863 3.960 0.146 0.000 0.254 165 G C -0.456 174.531 174.900 0.146 0.000 0.879 165 G CA 0.240 45.405 45.100 0.108 0.000 1.287 165 G HN 0.258 nan 8.290 nan 0.000 0.383 166 V N 3.623 123.639 119.914 0.170 0.000 2.320 166 V HA 0.251 4.459 4.120 0.146 0.000 0.265 166 V C 0.883 177.014 176.094 0.062 0.000 1.048 166 V CA -0.237 62.173 62.300 0.184 0.000 0.865 166 V CB 0.801 32.790 31.823 0.276 0.000 1.043 166 V HN 0.647 nan 8.190 nan 0.000 0.474 167 K N 3.553 123.928 120.400 -0.042 0.000 2.126 167 K HA 0.732 5.140 4.320 0.146 0.000 0.257 167 K C -0.360 176.223 176.600 -0.028 0.000 1.007 167 K CA -0.426 55.775 56.287 -0.143 0.000 0.928 167 K CB 1.849 33.992 32.500 -0.596 0.000 1.013 167 K HN 0.550 nan 8.250 nan 0.000 0.473 168 V N -0.636 119.335 119.914 0.095 0.000 3.087 168 V HA 0.838 5.046 4.120 0.146 0.000 0.306 168 V C -1.465 174.834 176.094 0.342 0.000 1.187 168 V CA -0.933 61.313 62.300 -0.089 0.000 0.999 168 V CB 1.339 32.866 31.823 -0.494 0.000 1.049 168 V HN 0.838 nan 8.190 nan 0.000 0.431 169 F N 1.605 121.515 119.950 -0.066 0.000 2.741 169 F HA 0.853 5.456 4.527 0.127 0.000 0.311 169 F C -1.896 173.752 175.800 -0.253 0.000 1.149 169 F CA -1.199 56.785 58.000 -0.026 0.000 0.930 169 F CB 1.872 40.843 39.000 -0.050 0.000 1.312 169 F HN 0.730 nan 8.300 nan 0.000 0.450 170 L N 2.718 123.893 121.223 -0.079 0.000 2.372 170 L HA 0.672 5.099 4.340 0.146 0.000 0.273 170 L C -1.246 175.551 176.870 -0.121 0.000 0.989 170 L CA -0.289 54.391 54.840 -0.266 0.000 0.841 170 L CB 1.503 43.282 42.059 -0.467 0.000 1.225 170 L HN 0.835 nan 8.230 nan 0.000 0.414 171 Q N 2.160 121.936 119.800 -0.039 0.000 2.421 171 Q HA 0.398 4.826 4.340 0.146 0.000 0.280 171 Q C -1.633 174.327 176.000 -0.067 0.000 1.085 171 Q CA -0.609 55.172 55.803 -0.037 0.000 0.807 171 Q CB 2.265 31.080 28.738 0.128 0.000 1.405 171 Q HN 0.562 nan 8.270 nan 0.000 0.419 172 D N 1.862 122.198 120.400 -0.107 0.000 2.390 172 D HA 0.089 4.817 4.640 0.146 0.000 0.249 172 D C 0.704 176.942 176.300 -0.104 0.000 1.144 172 D CA 0.037 54.037 54.000 0.001 0.000 0.880 172 D CB 0.977 41.751 40.800 -0.044 0.000 1.182 172 D HN 0.466 nan 8.370 nan 0.000 0.451 173 K N 3.154 123.563 120.400 0.015 0.000 2.001 173 K HA -0.200 4.208 4.320 0.146 0.000 0.223 173 K C 2.045 178.452 176.600 -0.322 0.000 1.055 173 K CA 1.734 57.965 56.287 -0.094 0.000 0.965 173 K CB -0.257 32.215 32.500 -0.046 0.000 0.730 173 K HN 0.806 nan 8.250 nan 0.000 0.449 174 W N 0.948 121.944 121.300 -0.506 0.000 2.308 174 W HA -0.210 4.555 4.660 0.176 0.000 0.301 174 W C 1.380 177.770 176.519 -0.214 0.000 1.220 174 W CA 0.960 57.876 57.345 -0.716 0.000 1.240 174 W CB -1.029 28.134 29.460 -0.496 0.000 1.142 174 W HN -0.041 nan 8.180 nan 0.000 0.521 175 V N 3.211 122.343 119.914 -1.303 0.000 2.343 175 V HA -0.312 3.895 4.120 0.146 0.000 0.247 175 V C 2.591 178.396 176.094 -0.482 0.000 1.051 175 V CA 2.694 64.268 62.300 -1.209 0.000 1.036 175 V CB -0.789 30.377 31.823 -1.096 0.000 0.654 175 V HN 0.399 nan 8.190 nan 0.000 0.451 176 I N -1.081 119.305 120.570 -0.307 0.000 3.603 176 I HA 0.390 4.647 4.170 0.146 0.000 0.297 176 I C 1.279 177.396 176.117 -0.001 0.000 1.269 176 I CA 0.205 61.411 61.300 -0.157 0.000 1.361 176 I CB -0.431 37.577 38.000 0.013 0.000 1.063 176 I HN 0.073 nan 8.210 nan 0.000 0.448 177 A N 1.824 124.662 122.820 0.031 0.000 2.547 177 A HA 0.479 4.887 4.320 0.146 0.000 0.233 177 A C 0.756 178.566 177.584 0.375 0.000 1.067 177 A CA 0.572 52.732 52.037 0.204 0.000 0.763 177 A CB -0.463 18.639 19.000 0.170 0.000 1.007 177 A HN 0.541 nan 8.150 nan 0.000 0.506 178 G N -0.620 108.423 108.800 0.406 0.000 2.642 178 G HA2 0.479 4.527 3.960 0.146 0.000 0.291 178 G HA3 0.479 4.527 3.960 0.146 0.000 0.291 178 G C 0.152 175.370 174.900 0.531 0.000 1.345 178 G CA 0.336 45.644 45.100 0.348 0.000 1.043 178 G HN 0.737 nan 8.290 nan 0.000 0.528 179 D N -1.937 118.601 120.400 0.229 0.000 2.417 179 D HA 0.045 4.773 4.640 0.146 0.000 0.207 179 D C 0.740 177.219 176.300 0.298 0.000 1.075 179 D CA 0.087 54.080 54.000 -0.011 0.000 0.851 179 D CB -0.088 40.536 40.800 -0.292 0.000 0.976 179 D HN 0.283 nan 8.370 nan 0.000 0.505 180 L N -0.632 120.846 121.223 0.425 0.000 2.346 180 L HA 0.849 5.277 4.340 0.146 0.000 0.276 180 L C 0.367 177.561 176.870 0.540 0.000 1.006 180 L CA -1.495 53.623 54.840 0.464 0.000 0.817 180 L CB 1.657 43.891 42.059 0.291 0.000 1.272 180 L HN -0.108 nan 8.230 nan 0.000 0.421 181 A N 1.707 124.869 122.820 0.569 0.000 2.407 181 A HA 0.543 4.951 4.320 0.146 0.000 0.257 181 A C 0.830 178.564 177.584 0.249 0.000 1.131 181 A CA 0.329 52.602 52.037 0.394 0.000 0.803 181 A CB -0.509 18.714 19.000 0.371 0.000 1.083 181 A HN 1.040 nan 8.150 nan 0.000 0.512 182 G N -0.529 108.378 108.800 0.178 0.000 2.503 182 G HA2 0.458 4.505 3.960 0.146 0.000 0.257 182 G HA3 0.458 4.505 3.960 0.146 0.000 0.257 182 G C 0.463 175.444 174.900 0.135 0.000 1.214 182 G CA 0.479 45.660 45.100 0.134 0.000 0.839 182 G HN 1.186 nan 8.290 nan 0.000 0.559 188 N N 0.987 119.620 118.700 -0.113 0.000 2.321 188 N HA 0.659 5.487 4.740 0.146 0.000 0.299 188 N C -0.042 175.412 175.510 -0.093 0.000 1.048 188 N CA -0.807 52.183 53.050 -0.101 0.000 0.836 188 N CB 1.295 39.759 38.487 -0.039 0.000 1.269 188 N HN 0.516 nan 8.380 nan 0.000 0.486 189 I N 0.786 121.192 120.570 -0.273 0.000 2.813 189 I HA 0.181 4.439 4.170 0.146 0.000 0.287 189 I C 1.240 177.215 176.117 -0.236 0.000 1.196 189 I CA 0.089 61.013 61.300 -0.626 0.000 1.421 189 I CB 0.442 37.980 38.000 -0.769 0.000 1.365 189 I HN 0.467 nan 8.210 nan 0.000 0.591 190 G N 3.534 112.260 108.800 -0.124 0.000 2.416 190 G HA2 0.471 4.519 3.960 0.146 0.000 0.329 190 G HA3 0.471 4.519 3.960 0.146 0.000 0.329 190 G C -0.379 174.622 174.900 0.169 0.000 1.173 190 G CA -0.442 44.715 45.100 0.094 0.000 0.929 190 G HN 0.680 nan 8.290 nan 0.000 0.475 191 S N 1.386 117.226 115.700 0.234 0.000 2.645 191 S HA 0.515 5.072 4.470 0.146 0.000 0.266 191 S C 0.818 175.591 174.600 0.289 0.000 1.258 191 S CA -0.732 57.655 58.200 0.312 0.000 0.990 191 S CB 0.552 64.063 63.200 0.518 0.000 0.967 191 S HN 1.049 nan 8.310 nan 0.000 0.556 192 I N -0.007 120.682 120.570 0.197 0.000 2.872 192 I HA 0.135 4.393 4.170 0.146 0.000 0.291 192 I C 0.594 176.808 176.117 0.161 0.000 1.216 192 I CA -0.094 61.249 61.300 0.071 0.000 1.424 192 I CB 0.236 38.133 38.000 -0.171 0.000 1.351 192 I HN 0.761 nan 8.210 nan 0.000 0.592 193 H N 6.039 125.148 119.070 0.064 0.000 2.588 193 H HA 0.615 5.253 4.556 0.137 0.000 0.223 193 H C -0.384 174.988 175.328 0.075 0.000 1.804 193 H CA -0.004 56.099 56.048 0.092 0.000 1.269 193 H CB 0.077 29.875 29.762 0.061 0.000 1.670 193 H HN 0.859 nan 8.280 nan 0.000 0.539 194 A N 2.360 125.194 122.820 0.023 0.000 2.578 194 A HA 0.434 4.842 4.320 0.146 0.000 0.255 194 A C -0.904 176.789 177.584 0.182 0.000 1.251 194 A CA -0.705 51.367 52.037 0.057 0.000 0.882 194 A CB 0.803 19.704 19.000 -0.164 0.000 1.416 194 A HN 0.651 nan 8.150 nan 0.000 0.462 195 H N -0.803 118.275 119.070 0.014 0.000 2.582 195 H HA 0.316 4.955 4.556 0.139 0.000 0.345 195 H C 0.692 176.114 175.328 0.157 0.000 1.104 195 H CA 0.535 56.625 56.048 0.069 0.000 1.390 195 H CB 0.548 30.324 29.762 0.023 0.000 1.461 195 H HN 0.676 nan 8.280 nan 0.000 0.551 196 Y N 3.555 123.915 120.300 0.100 0.000 2.096 196 Y HA -0.400 4.242 4.550 0.153 0.000 0.278 196 Y C 2.246 178.173 175.900 0.046 0.000 1.192 196 Y CA 2.469 60.618 58.100 0.081 0.000 1.143 196 Y CB 0.039 38.488 38.460 -0.018 0.000 0.963 196 Y HN 0.712 nan 8.280 nan 0.000 0.505 197 K N -0.711 119.665 120.400 -0.040 0.000 2.280 197 K HA -0.173 4.235 4.320 0.146 0.000 0.202 197 K C 1.130 177.590 176.600 -0.234 0.000 1.047 197 K CA 1.784 57.959 56.287 -0.187 0.000 0.942 197 K CB -0.327 32.163 32.500 -0.016 0.000 0.739 197 K HN 0.313 nan 8.250 nan 0.000 0.457 198 D N 0.401 120.692 120.400 -0.180 0.000 2.269 198 D HA -0.041 4.687 4.640 0.146 0.000 0.208 198 D C 1.442 177.472 176.300 -0.450 0.000 0.963 198 D CA 0.769 54.604 54.000 -0.275 0.000 0.864 198 D CB -0.160 40.482 40.800 -0.263 0.000 0.936 198 D HN 0.238 nan 8.370 nan 0.000 0.505 199 F N 0.143 119.773 119.950 -0.533 0.000 2.270 199 F HA -0.056 4.537 4.527 0.110 0.000 0.295 199 F C 2.375 177.671 175.800 -0.839 0.000 1.087 199 F CA 0.392 57.911 58.000 -0.801 0.000 1.365 199 F CB -0.216 37.975 39.000 -1.348 0.000 1.056 199 F HN -0.179 nan 8.300 nan 0.000 0.506 200 V N -0.407 119.143 119.914 -0.607 0.000 2.379 200 V HA -0.202 4.006 4.120 0.146 0.000 0.245 200 V C 2.022 177.974 176.094 -0.236 0.000 1.044 200 V CA 1.724 63.791 62.300 -0.388 0.000 1.036 200 V CB -0.390 31.168 31.823 -0.442 0.000 0.664 200 V HN 0.270 nan 8.190 nan 0.000 0.453 201 E N -0.146 119.905 120.200 -0.248 0.000 2.285 201 E HA 0.077 4.515 4.350 0.146 0.000 0.194 201 E C 1.449 177.935 176.600 -0.190 0.000 0.997 201 E CA 0.572 56.863 56.400 -0.181 0.000 0.845 201 E CB 0.017 29.620 29.700 -0.162 0.000 0.782 201 E HN 0.657 nan 8.360 nan 0.000 0.491 202 G N 2.389 111.037 108.800 -0.253 0.000 2.291 202 G HA2 -0.298 3.750 3.960 0.146 0.000 0.271 202 G HA3 -0.298 3.750 3.960 0.146 0.000 0.271 202 G C -0.115 174.629 174.900 -0.259 0.000 1.099 202 G CA 0.129 45.066 45.100 -0.272 0.000 0.919 202 G HN 0.092 nan 8.290 nan 0.000 0.496 203 K N 0.836 121.071 120.400 -0.275 0.000 2.150 203 K HA 0.472 4.880 4.320 0.146 0.000 0.261 203 K C 1.261 177.708 176.600 -0.255 0.000 1.127 203 K CA 0.427 56.579 56.287 -0.226 0.000 0.989 203 K CB 0.171 32.548 32.500 -0.205 0.000 1.475 203 K HN 0.425 nan 8.250 nan 0.000 0.391 204 G N 1.476 110.149 108.800 -0.212 0.000 2.795 204 G HA2 0.333 4.381 3.960 0.146 0.000 0.267 204 G HA3 0.333 4.381 3.960 0.146 0.000 0.267 204 G C 0.570 175.399 174.900 -0.119 0.000 1.362 204 G CA -0.519 44.470 45.100 -0.184 0.000 1.048 204 G HN 0.419 nan 8.290 nan 0.000 0.547 205 I N -1.351 119.155 120.570 -0.108 0.000 3.136 205 I HA 0.248 4.506 4.170 0.146 0.000 0.262 205 I C 0.304 176.319 176.117 -0.170 0.000 1.132 205 I CA -0.126 61.051 61.300 -0.205 0.000 1.450 205 I CB 0.116 37.889 38.000 -0.379 0.000 1.315 205 I HN 0.127 nan 8.210 nan 0.000 0.460 206 F N 1.991 122.041 119.950 0.167 0.000 2.589 206 F HA -0.092 4.473 4.527 0.064 0.000 0.352 206 F C 1.354 177.399 175.800 0.408 0.000 1.168 206 F CA 0.586 58.780 58.000 0.323 0.000 1.353 206 F CB 0.212 39.520 39.000 0.514 0.000 1.116 206 F HN 0.035 nan 8.300 nan 0.000 0.608 207 D N -0.482 120.235 120.400 0.527 0.000 2.389 207 D HA 0.081 4.809 4.640 0.146 0.000 0.206 207 D C -0.001 176.461 176.300 0.269 0.000 1.055 207 D CA 0.631 54.847 54.000 0.359 0.000 0.856 207 D CB 0.388 41.317 40.800 0.215 0.000 0.957 207 D HN 0.407 nan 8.370 nan 0.000 0.509 208 S N -1.514 114.235 115.700 0.082 0.000 2.578 208 S HA 0.149 4.706 4.470 0.146 0.000 0.272 208 S C 0.522 174.572 174.600 -0.917 0.000 1.145 208 S CA -0.797 57.098 58.200 -0.508 0.000 0.835 208 S CB 1.972 65.063 63.200 -0.182 0.000 1.104 208 S HN -0.113 nan 8.310 nan 0.000 0.458 209 E N 0.756 120.100 120.200 -1.428 0.000 2.118 209 E HA -0.208 4.230 4.350 0.146 0.000 0.195 209 E C 0.859 177.298 176.600 -0.269 0.000 0.992 209 E CA 1.928 57.737 56.400 -0.985 0.000 0.804 209 E CB -0.248 28.948 29.700 -0.840 0.000 0.741 209 E HN 0.686 nan 8.360 nan 0.000 0.458 210 D N 0.327 120.602 120.400 -0.209 0.000 2.178 210 D HA -0.187 4.540 4.640 0.146 0.000 0.201 210 D C 1.739 178.026 176.300 -0.021 0.000 0.980 210 D CA 0.914 54.876 54.000 -0.064 0.000 0.842 210 D CB -0.064 40.716 40.800 -0.033 0.000 0.948 210 D HN 0.402 nan 8.370 nan 0.000 0.472 211 E N 0.118 120.321 120.200 0.005 0.000 2.028 211 E HA -0.145 4.293 4.350 0.146 0.000 0.190 211 E C 2.069 178.586 176.600 -0.139 0.000 0.984 211 E CA 0.318 56.786 56.400 0.113 0.000 0.800 211 E CB -0.130 29.780 29.700 0.350 0.000 0.758 211 E HN 0.208 nan 8.360 nan 0.000 0.448 212 F N 1.471 121.120 119.950 -0.502 0.000 2.065 212 F HA -0.256 4.364 4.527 0.156 0.000 0.298 212 F C 1.968 177.545 175.800 -0.372 0.000 1.112 212 F CA 1.500 58.893 58.000 -1.011 0.000 1.212 212 F CB -0.328 38.340 39.000 -0.554 0.000 0.975 212 F HN -0.001 nan 8.300 nan 0.000 0.476 213 L N 0.196 121.159 121.223 -0.434 0.000 2.046 213 L HA -0.234 4.194 4.340 0.146 0.000 0.208 213 L C 2.186 178.870 176.870 -0.309 0.000 1.077 213 L CA 1.964 56.549 54.840 -0.426 0.000 0.747 213 L CB -0.747 41.258 42.059 -0.089 0.000 0.896 213 L HN 0.260 nan 8.230 nan 0.000 0.432 214 D N -1.214 119.072 120.400 -0.191 0.000 2.144 214 D HA -0.257 4.471 4.640 0.146 0.000 0.200 214 D C 2.019 178.199 176.300 -0.200 0.000 0.978 214 D CA 0.975 54.924 54.000 -0.085 0.000 0.833 214 D CB -0.034 40.821 40.800 0.092 0.000 0.961 214 D HN 0.274 nan 8.370 nan 0.000 0.470 215 Y N -0.533 119.407 120.300 -0.600 0.000 2.097 215 Y HA -0.177 4.484 4.550 0.185 0.000 0.282 215 Y C 1.686 177.255 175.900 -0.552 0.000 1.152 215 Y CA 1.886 59.482 58.100 -0.840 0.000 1.136 215 Y CB -0.570 37.376 38.460 -0.858 0.000 0.975 215 Y HN 0.079 nan 8.280 nan 0.000 0.498 216 W N 0.171 121.340 121.300 -0.219 0.000 2.476 216 W HA 0.024 4.758 4.660 0.123 0.000 0.281 216 W C 2.471 178.829 176.519 -0.268 0.000 1.230 216 W CA 0.905 58.077 57.345 -0.288 0.000 1.287 216 W CB -0.229 28.956 29.460 -0.459 0.000 1.108 216 W HN -0.155 nan 8.180 nan 0.000 0.567 217 R N 0.230 120.674 120.500 -0.092 0.000 2.115 217 R HA -0.082 4.345 4.340 0.146 0.000 0.230 217 R C 1.347 177.618 176.300 -0.048 0.000 1.111 217 R CA 1.125 57.179 56.100 -0.076 0.000 0.976 217 R CB -0.377 29.864 30.300 -0.100 0.000 0.870 217 R HN 0.284 nan 8.270 nan 0.000 0.445 218 N N -0.508 118.139 118.700 -0.089 0.000 2.299 218 N HA -0.071 4.757 4.740 0.146 0.000 0.187 218 N C -0.312 175.012 175.510 -0.311 0.000 1.099 218 N CA 0.003 52.979 53.050 -0.123 0.000 0.867 218 N CB 0.330 38.786 38.487 -0.052 0.000 0.974 218 N HN 0.085 nan 8.380 nan 0.000 0.477 219 Y N 3.916 123.887 120.300 -0.548 0.000 2.544 219 Y HA -0.037 4.606 4.550 0.155 0.000 0.330 219 Y C 0.785 176.362 175.900 -0.539 0.000 1.136 219 Y CA -0.190 57.425 58.100 -0.808 0.000 1.417 219 Y CB 0.239 38.134 38.460 -0.941 0.000 1.229 219 Y HN -0.009 nan 8.280 nan 0.000 0.532 231 N N 1.121 119.806 118.700 -0.026 0.000 2.471 231 N HA 0.274 5.102 4.740 0.146 0.000 0.270 231 N C -1.728 173.865 175.510 0.139 0.000 1.490 231 N CA -0.298 52.706 53.050 -0.077 0.000 0.850 231 N CB 0.404 38.803 38.487 -0.147 0.000 1.411 231 N HN 0.896 nan 8.380 nan 0.000 0.488 232 N N -1.618 117.245 118.700 0.273 0.000 3.265 232 N HA 0.174 5.001 4.740 0.146 0.000 0.235 232 N C -0.210 175.468 175.510 0.280 0.000 1.343 232 N CA -0.921 52.269 53.050 0.234 0.000 0.904 232 N CB 0.427 38.982 38.487 0.113 0.000 1.492 232 N HN -0.106 nan 8.380 nan 0.000 0.504 233 I N 0.931 121.562 120.570 0.102 0.000 2.194 233 I HA -0.282 3.976 4.170 0.146 0.000 0.246 233 I C 1.592 177.789 176.117 0.134 0.000 1.093 233 I CA 2.049 63.379 61.300 0.049 0.000 1.355 233 I CB -0.432 37.418 38.000 -0.250 0.000 1.046 233 I HN 0.655 nan 8.210 nan 0.000 0.413 234 S N 0.545 116.286 115.700 0.069 0.000 2.377 234 S HA -0.312 4.245 4.470 0.146 0.000 0.224 234 S C 1.832 176.475 174.600 0.072 0.000 1.042 234 S CA 2.056 60.291 58.200 0.058 0.000 1.086 234 S CB -0.878 62.347 63.200 0.041 0.000 0.995 234 S HN 0.609 nan 8.310 nan 0.000 0.428 235 E N 0.211 120.467 120.200 0.094 0.000 2.160 235 E HA -0.195 4.243 4.350 0.146 0.000 0.195 235 E C 1.932 178.576 176.600 0.073 0.000 0.991 235 E CA 1.351 57.815 56.400 0.107 0.000 0.810 235 E CB -0.348 29.432 29.700 0.134 0.000 0.742 235 E HN 0.758 nan 8.360 nan 0.000 0.466 236 Y N 1.753 121.934 120.300 -0.199 0.000 2.200 236 Y HA -0.134 4.511 4.550 0.159 0.000 0.290 236 Y C 2.103 177.934 175.900 -0.115 0.000 1.137 236 Y CA 1.366 59.102 58.100 -0.607 0.000 1.163 236 Y CB 0.037 37.858 38.460 -1.064 0.000 0.988 236 Y HN -0.196 nan 8.280 nan 0.000 0.518 237 R N 0.300 120.654 120.500 -0.243 0.000 2.096 237 R HA -0.163 4.265 4.340 0.146 0.000 0.235 237 R C 1.860 178.010 176.300 -0.249 0.000 1.127 237 R CA 1.891 57.812 56.100 -0.299 0.000 0.968 237 R CB -0.445 29.831 30.300 -0.039 0.000 0.861 237 R HN 0.517 nan 8.270 nan 0.000 0.440 238 N N -0.504 118.154 118.700 -0.071 0.000 2.251 238 N HA -0.146 4.681 4.740 0.146 0.000 0.181 238 N C 1.332 176.859 175.510 0.027 0.000 1.019 238 N CA 0.593 53.663 53.050 0.033 0.000 0.862 238 N CB -0.143 38.398 38.487 0.089 0.000 0.992 238 N HN 0.260 nan 8.380 nan 0.000 0.429 239 W N 1.993 123.189 121.300 -0.173 0.000 2.313 239 W HA -0.183 4.567 4.660 0.150 0.000 0.293 239 W C 1.293 177.686 176.519 -0.209 0.000 1.216 239 W CA 0.903 58.169 57.345 -0.133 0.000 1.223 239 W CB -0.175 29.246 29.460 -0.065 0.000 1.138 239 W HN -0.014 nan 8.180 nan 0.000 0.535 240 I N 0.335 120.623 120.570 -0.470 0.000 2.479 240 I HA -0.202 4.056 4.170 0.146 0.000 0.258 240 I C 0.547 176.233 176.117 -0.718 0.000 1.165 240 I CA 1.821 62.627 61.300 -0.823 0.000 1.422 240 I CB -2.080 35.397 38.000 -0.871 0.000 1.087 240 I HN 0.375 nan 8.210 nan 0.000 0.441 241 Y N 0.000 120.080 120.300 -0.367 0.000 2.660 241 Y HA 0.000 4.640 4.550 0.149 0.000 0.201 241 Y CA 0.000 57.938 58.100 -0.270 0.000 1.940 241 Y CB 0.000 38.342 38.460 -0.197 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758