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 3g69_1_B DATA FIRST_RESID 47 DATA SEQUENCE NEVIKEFDET VSQMDKAELE ERWRLAQAFN ATLKPSEILD PFTEQEKKKG DATA SEQUENCE XSEYANMLKV HERIGYVEIP AIDQEIPMYV GTSEDILQKG AGLLEGASLP DATA SEQUENCE VGGENTHTVI TAHRGLPTAE LFSQLDKMKK GDIFYLHVLD QVLAYQVDQI DATA SEQUENCE VTVEPNDFEP VLIQHGEDYA TLLTCTPYMI NSHRLLVRGK RIPYTAPI 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 47 N HA 0.000 nan 4.740 nan 0.000 0.220 47 N C 0.000 175.475 175.510 -0.058 0.000 1.280 47 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 47 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 48 E N 0.860 121.044 120.200 -0.028 0.000 2.085 48 E HA -0.097 4.256 4.350 0.005 0.000 0.194 48 E C 2.018 178.614 176.600 -0.007 0.000 0.994 48 E CA 1.796 58.188 56.400 -0.013 0.000 0.801 48 E CB -0.110 29.590 29.700 -0.001 0.000 0.743 48 E HN 0.474 nan 8.360 nan 0.000 0.453 49 V N 1.745 121.655 119.914 -0.006 0.000 2.343 49 V HA -0.242 3.881 4.120 0.005 0.000 0.247 49 V C 2.304 178.399 176.094 0.002 0.000 1.051 49 V CA 1.249 63.561 62.300 0.019 0.000 1.036 49 V CB -0.331 31.512 31.823 0.033 0.000 0.654 49 V HN 0.221 nan 8.190 nan 0.000 0.451 50 I N -0.021 120.477 120.570 -0.120 0.000 2.315 50 I HA -0.160 4.013 4.170 0.005 0.000 0.248 50 I C 2.329 178.386 176.117 -0.099 0.000 1.117 50 I CA 1.489 62.615 61.300 -0.290 0.000 1.404 50 I CB -1.168 36.445 38.000 -0.645 0.000 1.071 50 I HN 0.350 nan 8.210 nan 0.000 0.419 51 K N 0.609 120.973 120.400 -0.060 0.000 2.057 51 K HA -0.147 4.176 4.320 0.005 0.000 0.206 51 K C 1.969 178.597 176.600 0.046 0.000 1.050 51 K CA 1.234 57.520 56.287 -0.002 0.000 0.935 51 K CB -0.104 32.389 32.500 -0.011 0.000 0.715 51 K HN 0.384 nan 8.250 nan 0.000 0.439 52 E N 0.230 120.466 120.200 0.059 0.000 2.072 52 E HA -0.180 4.173 4.350 0.005 0.000 0.191 52 E C 1.831 178.504 176.600 0.121 0.000 0.985 52 E CA 0.922 57.367 56.400 0.074 0.000 0.801 52 E CB -0.188 29.554 29.700 0.071 0.000 0.750 52 E HN 0.218 nan 8.360 nan 0.000 0.452 53 F N 2.687 122.664 119.950 0.045 0.000 2.043 53 F HA -0.272 4.257 4.527 0.004 0.000 0.297 53 F C 1.856 177.720 175.800 0.107 0.000 1.121 53 F CA 1.891 59.944 58.000 0.087 0.000 1.199 53 F CB -0.105 38.951 39.000 0.092 0.000 0.968 53 F HN -0.113 nan 8.300 nan 0.000 0.478 54 D N 0.087 120.594 120.400 0.179 0.000 2.123 54 D HA -0.206 4.437 4.640 0.005 0.000 0.196 54 D C 2.117 178.405 176.300 -0.021 0.000 0.992 54 D CA 1.591 55.646 54.000 0.092 0.000 0.833 54 D CB -0.479 40.450 40.800 0.215 0.000 0.954 54 D HN 0.436 nan 8.370 nan 0.000 0.455 55 E N 0.397 120.600 120.200 0.004 0.000 2.058 55 E HA -0.147 4.206 4.350 0.005 0.000 0.194 55 E C 1.876 178.454 176.600 -0.037 0.000 0.997 55 E CA 1.818 58.214 56.400 -0.008 0.000 0.801 55 E CB -0.482 29.224 29.700 0.011 0.000 0.746 55 E HN 0.090 nan 8.360 nan 0.000 0.450 56 T N 0.039 114.561 114.554 -0.053 0.000 2.652 56 T HA -0.135 4.218 4.350 0.005 0.000 0.267 56 T C 1.908 176.532 174.700 -0.126 0.000 1.039 56 T CA 1.607 63.677 62.100 -0.050 0.000 1.153 56 T CB -0.502 68.377 68.868 0.018 0.000 0.863 56 T HN 0.043 nan 8.240 nan 0.000 0.428 57 V N 2.253 122.012 119.914 -0.259 0.000 2.392 57 V HA -0.192 3.931 4.120 0.005 0.000 0.249 57 V C 2.794 178.814 176.094 -0.124 0.000 1.059 57 V CA 2.075 64.226 62.300 -0.249 0.000 1.051 57 V CB -0.932 30.654 31.823 -0.395 0.000 0.658 57 V HN 0.698 nan 8.190 nan 0.000 0.455 58 S N 0.197 115.844 115.700 -0.088 0.000 2.447 58 S HA -0.155 4.317 4.470 0.005 0.000 0.233 58 S C 1.894 176.472 174.600 -0.038 0.000 1.006 58 S CA 1.462 59.633 58.200 -0.047 0.000 0.957 58 S CB -0.266 62.919 63.200 -0.025 0.000 0.773 58 S HN 0.711 nan 8.310 nan 0.000 0.507 59 Q N 0.385 120.162 119.800 -0.038 0.000 2.360 59 Q HA 0.519 4.862 4.340 0.005 0.000 0.202 59 Q C 0.906 176.890 176.000 -0.028 0.000 0.915 59 Q CA 0.302 56.090 55.803 -0.025 0.000 0.943 59 Q CB -0.657 28.073 28.738 -0.013 0.000 1.064 59 Q HN 0.819 nan 8.270 nan 0.000 0.511 60 M N 1.420 120.994 119.600 -0.043 0.000 2.241 60 M HA 0.367 4.850 4.480 0.005 0.000 0.335 60 M C 0.411 176.693 176.300 -0.029 0.000 1.122 60 M CA 0.186 55.462 55.300 -0.040 0.000 1.164 60 M CB 0.967 33.533 32.600 -0.057 0.000 1.459 60 M HN 0.528 nan 8.290 nan 0.000 0.461 61 D N 1.369 121.756 120.400 -0.021 0.000 2.424 61 D HA 0.075 4.718 4.640 0.005 0.000 0.244 61 D C 0.698 176.989 176.300 -0.015 0.000 1.134 61 D CA -0.367 53.624 54.000 -0.015 0.000 0.881 61 D CB 0.704 41.499 40.800 -0.009 0.000 1.191 61 D HN 0.668 nan 8.370 nan 0.000 0.445 62 K N 0.995 121.385 120.400 -0.017 0.000 2.097 62 K HA -0.005 4.318 4.320 0.005 0.000 0.206 62 K C 2.301 178.895 176.600 -0.009 0.000 1.049 62 K CA 2.112 58.387 56.287 -0.021 0.000 0.933 62 K CB -0.484 32.001 32.500 -0.026 0.000 0.717 62 K HN 0.566 nan 8.250 nan 0.000 0.442 63 A N 0.521 123.339 122.820 -0.003 0.000 1.897 63 A HA -0.143 4.179 4.320 0.005 0.000 0.215 63 A C 2.159 179.754 177.584 0.018 0.000 1.181 63 A CA 1.709 53.751 52.037 0.007 0.000 0.620 63 A CB -0.576 18.428 19.000 0.006 0.000 0.821 63 A HN 0.557 nan 8.150 nan 0.000 0.443 64 E N 0.089 120.297 120.200 0.013 0.000 2.077 64 E HA -0.170 4.183 4.350 0.005 0.000 0.193 64 E C 1.904 178.526 176.600 0.037 0.000 0.989 64 E CA 1.101 57.514 56.400 0.020 0.000 0.800 64 E CB -0.245 29.459 29.700 0.007 0.000 0.746 64 E HN 0.614 nan 8.360 nan 0.000 0.452 65 L N 0.657 121.898 121.223 0.029 0.000 2.042 65 L HA -0.218 4.125 4.340 0.005 0.000 0.210 65 L C 2.497 179.427 176.870 0.099 0.000 1.076 65 L CA 1.640 56.511 54.840 0.052 0.000 0.749 65 L CB -0.385 41.678 42.059 0.005 0.000 0.893 65 L HN 0.192 nan 8.230 nan 0.000 0.432 66 E N -0.387 119.854 120.200 0.067 0.000 2.047 66 E HA -0.256 4.097 4.350 0.005 0.000 0.191 66 E C 2.091 178.780 176.600 0.149 0.000 0.987 66 E CA 1.153 57.612 56.400 0.098 0.000 0.799 66 E CB 0.008 29.736 29.700 0.046 0.000 0.752 66 E HN 0.285 nan 8.360 nan 0.000 0.449 67 E N 1.181 121.441 120.200 0.099 0.000 2.051 67 E HA -0.162 4.190 4.350 0.005 0.000 0.192 67 E C 1.901 178.558 176.600 0.096 0.000 0.991 67 E CA 1.351 57.803 56.400 0.086 0.000 0.799 67 E CB 0.004 29.736 29.700 0.054 0.000 0.748 67 E HN 0.072 nan 8.360 nan 0.000 0.449 68 R N -0.658 119.902 120.500 0.101 0.000 2.091 68 R HA -0.147 4.196 4.340 0.005 0.000 0.238 68 R C 2.322 178.688 176.300 0.111 0.000 1.136 68 R CA 1.574 57.725 56.100 0.086 0.000 0.959 68 R CB -0.608 29.746 30.300 0.091 0.000 0.856 68 R HN 0.395 nan 8.270 nan 0.000 0.437 69 W N 1.650 122.957 121.300 0.013 0.000 2.335 69 W HA -0.193 4.470 4.660 0.005 0.000 0.311 69 W C 1.855 178.393 176.519 0.032 0.000 1.213 69 W CA 1.501 58.859 57.345 0.022 0.000 1.274 69 W CB -0.191 29.280 29.460 0.019 0.000 1.148 69 W HN 0.095 nan 8.180 nan 0.000 0.498 70 R N -0.089 120.517 120.500 0.177 0.000 2.096 70 R HA -0.177 4.166 4.340 0.005 0.000 0.235 70 R C 2.335 178.654 176.300 0.031 0.000 1.127 70 R CA 1.703 57.860 56.100 0.095 0.000 0.968 70 R CB -0.804 29.559 30.300 0.105 0.000 0.861 70 R HN 0.255 nan 8.270 nan 0.000 0.440 71 L N -0.127 121.113 121.223 0.028 0.000 2.131 71 L HA -0.146 4.197 4.340 0.005 0.000 0.210 71 L C 2.621 179.500 176.870 0.014 0.000 1.092 71 L CA 1.205 56.062 54.840 0.029 0.000 0.759 71 L CB -0.524 41.549 42.059 0.024 0.000 0.903 71 L HN 0.231 nan 8.230 nan 0.000 0.435 72 A N -0.361 122.403 122.820 -0.093 0.000 1.898 72 A HA -0.219 4.104 4.320 0.005 0.000 0.216 72 A C 2.264 179.801 177.584 -0.079 0.000 1.181 72 A CA 1.379 53.325 52.037 -0.151 0.000 0.620 72 A CB -0.416 18.368 19.000 -0.359 0.000 0.819 72 A HN 0.461 nan 8.150 nan 0.000 0.442 73 Q N -0.574 119.136 119.800 -0.150 0.000 2.124 73 Q HA -0.096 4.246 4.340 0.005 0.000 0.202 73 Q C 2.384 178.395 176.000 0.019 0.000 0.977 73 Q CA 1.358 57.119 55.803 -0.071 0.000 0.850 73 Q CB -0.378 28.329 28.738 -0.051 0.000 0.901 73 Q HN 0.683 nan 8.270 nan 0.000 0.429 74 A N 0.460 123.306 122.820 0.043 0.000 1.898 74 A HA -0.170 4.153 4.320 0.005 0.000 0.216 74 A C 1.851 179.481 177.584 0.076 0.000 1.181 74 A CA 0.915 52.985 52.037 0.054 0.000 0.620 74 A CB -0.736 18.299 19.000 0.059 0.000 0.819 74 A HN 0.445 nan 8.150 nan 0.000 0.442 75 F N 1.278 121.218 119.950 -0.017 0.000 2.134 75 F HA -0.207 4.323 4.527 0.004 0.000 0.299 75 F C 1.950 177.755 175.800 0.009 0.000 1.097 75 F CA 2.000 60.004 58.000 0.005 0.000 1.264 75 F CB -0.123 38.888 39.000 0.019 0.000 1.001 75 F HN 0.200 nan 8.300 nan 0.000 0.479 76 N N 0.516 119.336 118.700 0.200 0.000 2.309 76 N HA -0.093 4.650 4.740 0.005 0.000 0.182 76 N C 1.765 177.274 175.510 -0.003 0.000 1.018 76 N CA 1.158 54.269 53.050 0.101 0.000 0.876 76 N CB -0.487 38.060 38.487 0.099 0.000 0.972 76 N HN 0.444 nan 8.380 nan 0.000 0.434 77 A N -0.156 122.656 122.820 -0.014 0.000 1.935 77 A HA -0.035 4.288 4.320 0.005 0.000 0.214 77 A C 2.044 179.592 177.584 -0.060 0.000 1.178 77 A CA 1.607 53.631 52.037 -0.022 0.000 0.640 77 A CB -0.725 18.272 19.000 -0.004 0.000 0.825 77 A HN 0.412 nan 8.150 nan 0.000 0.447 78 T N -2.295 112.191 114.554 -0.112 0.000 3.129 78 T HA 0.281 4.633 4.350 0.005 0.000 0.251 78 T C 0.372 174.939 174.700 -0.221 0.000 1.117 78 T CA -0.110 61.902 62.100 -0.148 0.000 1.034 78 T CB -0.468 68.316 68.868 -0.139 0.000 0.968 78 T HN 0.127 nan 8.240 nan 0.000 0.526 79 L N 2.545 123.615 121.223 -0.256 0.000 2.385 79 L HA 0.361 4.704 4.340 0.005 0.000 0.281 79 L C 0.127 176.916 176.870 -0.135 0.000 1.106 79 L CA -0.408 54.269 54.840 -0.272 0.000 0.856 79 L CB 0.149 42.054 42.059 -0.255 0.000 1.186 79 L HN 0.043 nan 8.230 nan 0.000 0.453 80 K N 6.400 126.727 120.400 -0.123 0.000 2.380 80 K HA 0.200 4.523 4.320 0.005 0.000 0.267 80 K C -2.032 174.538 176.600 -0.049 0.000 0.990 80 K CA -1.192 55.053 56.287 -0.070 0.000 0.946 80 K CB -0.019 32.442 32.500 -0.065 0.000 0.937 80 K HN 0.552 nan 8.250 nan 0.000 0.491 81 P HA 0.077 nan 4.420 nan 0.000 0.274 81 P C -0.938 176.353 177.300 -0.015 0.000 1.256 81 P CA -0.425 62.670 63.100 -0.008 0.000 0.795 81 P CB 1.118 32.823 31.700 0.009 0.000 1.038 82 S N -2.273 113.423 115.700 -0.007 0.000 2.656 82 S HA 0.311 4.784 4.470 0.005 0.000 0.273 82 S C -0.894 173.710 174.600 0.006 0.000 1.168 82 S CA -0.960 57.235 58.200 -0.008 0.000 0.817 82 S CB 1.291 64.478 63.200 -0.022 0.000 1.146 82 S HN 0.477 nan 8.310 nan 0.000 0.475 83 E N 0.550 120.756 120.200 0.009 0.000 2.290 83 E HA 0.258 4.611 4.350 0.005 0.000 0.277 83 E C -0.746 175.874 176.600 0.034 0.000 1.035 83 E CA -0.521 55.894 56.400 0.025 0.000 0.873 83 E CB 0.386 30.097 29.700 0.019 0.000 1.029 83 E HN 0.447 nan 8.360 nan 0.000 0.419 84 I N 6.408 127.019 120.570 0.068 0.000 2.301 84 I HA 0.095 4.268 4.170 0.005 0.000 0.292 84 I C 0.096 176.322 176.117 0.181 0.000 1.046 84 I CA -0.455 60.904 61.300 0.099 0.000 1.282 84 I CB -0.141 37.904 38.000 0.074 0.000 1.409 84 I HN 0.362 nan 8.210 nan 0.000 0.484 85 L N 3.765 125.040 121.223 0.086 0.000 2.400 85 L HA 0.624 4.967 4.340 0.005 0.000 0.264 85 L C 0.195 177.056 176.870 -0.014 0.000 1.061 85 L CA -0.800 54.034 54.840 -0.010 0.000 0.799 85 L CB 0.073 42.097 42.059 -0.059 0.000 1.240 85 L HN 0.341 nan 8.230 nan 0.000 0.461 86 D N 0.988 121.243 120.400 -0.241 0.000 2.434 86 D HA 0.144 4.787 4.640 0.005 0.000 0.252 86 D C -1.652 174.617 176.300 -0.052 0.000 1.185 86 D CA -1.229 52.664 54.000 -0.179 0.000 0.886 86 D CB 0.911 41.527 40.800 -0.306 0.000 1.148 86 D HN 0.472 nan 8.370 nan 0.000 0.483 87 P HA -0.019 nan 4.420 nan 0.000 0.236 87 P C 0.584 177.639 177.300 -0.409 0.000 1.177 87 P CA 0.588 63.523 63.100 -0.276 0.000 0.773 87 P CB 0.083 31.523 31.700 -0.434 0.000 0.878 88 F N -0.993 118.961 119.950 0.007 0.000 2.746 88 F HA 0.137 4.667 4.527 0.004 0.000 0.297 88 F C 2.226 178.015 175.800 -0.017 0.000 1.113 88 F CA 0.557 58.559 58.000 0.003 0.000 1.367 88 F CB -0.954 38.062 39.000 0.026 0.000 1.111 88 F HN -0.172 nan 8.300 nan 0.000 0.590 89 T N -0.667 113.939 114.554 0.086 0.000 2.754 89 T HA -0.110 4.243 4.350 0.005 0.000 0.238 89 T C 1.237 175.939 174.700 0.003 0.000 1.091 89 T CA 0.927 63.039 62.100 0.020 0.000 1.358 89 T CB -0.194 68.648 68.868 -0.044 0.000 1.006 89 T HN -0.172 nan 8.240 nan 0.000 0.411 90 E N 2.149 122.334 120.200 -0.024 0.000 2.301 90 E HA 0.262 4.615 4.350 0.005 0.000 0.195 90 E C 0.339 176.926 176.600 -0.023 0.000 1.171 90 E CA -0.155 56.231 56.400 -0.024 0.000 1.142 90 E CB -1.442 28.239 29.700 -0.032 0.000 1.218 90 E HN 0.523 nan 8.360 nan 0.000 0.448 91 Q N 0.048 119.839 119.800 -0.015 0.000 3.752 91 Q HA -0.085 4.258 4.340 0.005 0.000 0.392 91 Q C 1.067 177.059 176.000 -0.012 0.000 1.028 91 Q CA 1.281 57.076 55.803 -0.014 0.000 1.306 91 Q CB -1.376 27.381 28.738 0.031 0.000 1.018 91 Q HN 0.624 nan 8.270 nan 0.000 0.460 92 E N 1.663 121.849 120.200 -0.023 0.000 2.016 92 E HA 0.237 4.590 4.350 0.005 0.000 0.190 92 E C 2.064 178.658 176.600 -0.011 0.000 0.985 92 E CA 3.130 59.520 56.400 -0.017 0.000 0.802 92 E CB -0.716 28.973 29.700 -0.019 0.000 0.762 92 E HN 2.403 nan 8.360 nan 0.000 0.448 93 K N -3.061 117.330 120.400 -0.014 0.000 3.425 93 K HA 0.119 4.442 4.320 0.005 0.000 0.296 93 K C 1.001 177.591 176.600 -0.016 0.000 0.814 93 K CA 2.346 58.628 56.287 -0.008 0.000 1.294 93 K CB -2.619 29.880 32.500 -0.001 0.000 1.203 93 K HN 1.835 nan 8.250 nan 0.000 0.558 94 K N -1.321 119.069 120.400 -0.017 0.000 2.575 94 K HA 0.936 5.258 4.320 0.005 0.000 0.279 94 K C -0.134 176.458 176.600 -0.013 0.000 0.969 94 K CA 0.886 57.162 56.287 -0.020 0.000 0.868 94 K CB 0.713 33.203 32.500 -0.017 0.000 1.457 94 K HN 1.834 nan 8.250 nan 0.000 0.426 95 K N -0.438 119.956 120.400 -0.010 0.000 2.152 95 K HA 0.914 5.237 4.320 0.005 0.000 0.257 95 K C 0.896 177.502 176.600 0.010 0.000 0.961 95 K CA -0.081 56.207 56.287 0.001 0.000 0.816 95 K CB 0.327 32.830 32.500 0.004 0.000 1.501 95 K HN 1.892 nan 8.250 nan 0.000 0.417 99 E N 0.756 121.030 120.200 0.124 0.000 3.293 99 E HA 0.160 4.513 4.350 0.005 0.000 0.174 99 E C 0.336 176.936 176.600 -0.001 0.000 0.958 99 E CA -0.490 55.937 56.400 0.045 0.000 1.352 99 E CB -0.671 29.043 29.700 0.023 0.000 1.066 99 E HN 0.798 nan 8.360 nan 0.000 0.448 100 Y N -0.623 119.631 120.300 -0.076 0.000 2.373 100 Y HA 0.323 4.876 4.550 0.005 0.000 0.293 100 Y C 1.713 177.354 175.900 -0.432 0.000 1.129 100 Y CA 0.776 58.764 58.100 -0.186 0.000 1.226 100 Y CB 0.064 38.468 38.460 -0.094 0.000 1.000 100 Y HN 0.135 nan 8.280 nan 0.000 0.549 101 A N 0.317 122.502 122.820 -1.057 0.000 2.507 101 A HA 0.179 4.501 4.320 0.005 0.000 0.270 101 A C 1.168 178.509 177.584 -0.404 0.000 1.318 101 A CA -0.075 51.473 52.037 -0.815 0.000 0.924 101 A CB -0.741 17.722 19.000 -0.894 0.000 1.061 101 A HN 0.443 nan 8.150 nan 0.000 0.516 102 N N 1.340 119.871 118.700 -0.283 0.000 2.132 102 N HA -0.218 4.525 4.740 0.005 0.000 0.191 102 N C 1.957 177.398 175.510 -0.115 0.000 1.015 102 N CA 1.973 54.931 53.050 -0.152 0.000 0.864 102 N CB -0.370 38.059 38.487 -0.098 0.000 1.006 102 N HN 0.706 nan 8.380 nan 0.000 0.430 103 M N -0.664 118.859 119.600 -0.128 0.000 2.358 103 M HA -0.064 4.419 4.480 0.005 0.000 0.264 103 M C 1.236 177.504 176.300 -0.052 0.000 1.064 103 M CA 1.526 56.780 55.300 -0.078 0.000 1.093 103 M CB -1.068 31.485 32.600 -0.078 0.000 1.401 103 M HN 0.093 nan 8.290 nan 0.000 0.440 104 L N -0.091 121.082 121.223 -0.084 0.000 2.554 104 L HA 0.222 4.565 4.340 0.005 0.000 0.225 104 L C 0.663 177.552 176.870 0.032 0.000 1.104 104 L CA -0.137 54.695 54.840 -0.013 0.000 0.866 104 L CB -0.248 41.772 42.059 -0.065 0.000 1.047 104 L HN 0.210 nan 8.230 nan 0.000 0.468 105 K N 1.445 121.834 120.400 -0.018 0.000 2.379 105 K HA 0.278 4.601 4.320 0.005 0.000 0.284 105 K C -0.739 175.872 176.600 0.018 0.000 1.044 105 K CA -0.068 56.222 56.287 0.006 0.000 0.974 105 K CB 1.472 33.958 32.500 -0.025 0.000 0.962 105 K HN -0.146 nan 8.250 nan 0.000 0.474 106 V N 4.616 124.578 119.914 0.081 0.000 2.357 106 V HA 0.102 4.225 4.120 0.005 0.000 0.281 106 V C -0.570 175.539 176.094 0.025 0.000 1.015 106 V CA -0.757 61.529 62.300 -0.023 0.000 0.827 106 V CB 0.507 32.364 31.823 0.056 0.000 1.018 106 V HN 0.950 nan 8.190 nan 0.000 0.432 107 H N 4.133 123.258 119.070 0.091 0.000 2.604 107 H HA -0.191 4.367 4.556 0.005 0.000 0.321 107 H C 1.114 176.515 175.328 0.122 0.000 1.132 107 H CA 0.589 56.693 56.048 0.093 0.000 1.129 107 H CB -0.884 28.933 29.762 0.092 0.000 1.526 107 H HN 0.883 nan 8.280 nan 0.000 0.415 108 E N -3.548 116.753 120.200 0.169 0.000 4.067 108 E HA -0.238 4.115 4.350 0.005 0.000 0.346 108 E C 0.318 177.019 176.600 0.169 0.000 0.613 108 E CA 1.532 58.038 56.400 0.176 0.000 1.252 108 E CB -0.713 29.114 29.700 0.212 0.000 1.731 108 E HN 0.577 nan 8.360 nan 0.000 0.406 109 R N 1.185 121.754 120.500 0.114 0.000 2.390 109 R HA 0.370 4.713 4.340 0.005 0.000 0.291 109 R C 1.814 178.076 176.300 -0.064 0.000 1.070 109 R CA 0.500 56.518 56.100 -0.136 0.000 1.014 109 R CB 0.232 30.466 30.300 -0.111 0.000 1.007 109 R HN 0.350 nan 8.270 nan 0.000 0.466 110 I N -1.585 118.857 120.570 -0.214 0.000 3.976 110 I HA 0.499 4.672 4.170 0.005 0.000 0.337 110 I C 0.640 176.635 176.117 -0.203 0.000 1.359 110 I CA 0.132 61.369 61.300 -0.104 0.000 1.098 110 I CB 0.346 38.287 38.000 -0.099 0.000 1.027 110 I HN 0.696 nan 8.210 nan 0.000 0.394 111 G N 1.682 110.125 108.800 -0.596 0.000 2.240 111 G HA2 0.089 4.052 3.960 0.005 0.000 0.199 111 G HA3 0.089 4.052 3.960 0.005 0.000 0.199 111 G C -1.496 173.099 174.900 -0.507 0.000 1.342 111 G CA -0.274 44.265 45.100 -0.935 0.000 1.145 111 G HN 0.570 nan 8.290 nan 0.000 0.477 112 Y N -2.456 117.641 120.300 -0.339 0.000 2.592 112 Y HA 0.757 5.309 4.550 0.004 0.000 0.334 112 Y C -0.852 175.065 175.900 0.028 0.000 1.136 112 Y CA -1.278 56.712 58.100 -0.184 0.000 1.042 112 Y CB 1.590 39.915 38.460 -0.225 0.000 1.325 112 Y HN 1.106 nan 8.280 nan 0.000 0.457 113 V N 2.680 122.722 119.914 0.212 0.000 2.427 113 V HA 0.427 4.549 4.120 0.005 0.000 0.286 113 V C -0.698 175.578 176.094 0.302 0.000 1.034 113 V CA -0.243 62.206 62.300 0.248 0.000 0.893 113 V CB 1.331 33.296 31.823 0.237 0.000 0.982 113 V HN 0.921 nan 8.190 nan 0.000 0.452 114 E N 6.625 127.034 120.200 0.350 0.000 2.145 114 E HA 0.486 4.839 4.350 0.005 0.000 0.270 114 E C -1.270 175.548 176.600 0.363 0.000 0.906 114 E CA -0.648 55.961 56.400 0.348 0.000 0.761 114 E CB 1.393 31.325 29.700 0.386 0.000 1.116 114 E HN 0.763 nan 8.360 nan 0.000 0.408 115 I N 6.672 127.389 120.570 0.245 0.000 2.595 115 I HA 0.239 4.412 4.170 0.005 0.000 0.275 115 I C -2.066 174.144 176.117 0.156 0.000 1.092 115 I CA -2.109 59.304 61.300 0.188 0.000 1.145 115 I CB 1.572 39.595 38.000 0.037 0.000 1.276 115 I HN 0.393 nan 8.210 nan 0.000 0.497 116 P HA -0.142 nan 4.420 nan 0.000 0.222 116 P C 1.632 178.986 177.300 0.090 0.000 1.147 116 P CA 0.856 64.038 63.100 0.138 0.000 0.790 116 P CB 0.355 32.153 31.700 0.163 0.000 0.780 117 A N 0.309 123.178 122.820 0.080 0.000 1.978 117 A HA -0.142 4.181 4.320 0.005 0.000 0.220 117 A C 1.805 179.406 177.584 0.029 0.000 1.170 117 A CA 1.686 53.751 52.037 0.046 0.000 0.636 117 A CB -1.286 17.733 19.000 0.031 0.000 0.810 117 A HN 0.399 nan 8.150 nan 0.000 0.448 118 I N -5.619 114.968 120.570 0.030 0.000 3.833 118 I HA 0.326 4.498 4.170 0.005 0.000 0.328 118 I C 0.039 176.180 176.117 0.040 0.000 1.554 118 I CA 0.269 61.581 61.300 0.021 0.000 1.116 118 I CB 0.244 38.244 38.000 0.001 0.000 1.182 118 I HN 0.076 nan 8.210 nan 0.000 0.459 119 D N 2.452 122.883 120.400 0.052 0.000 2.689 119 D HA -0.192 4.450 4.640 0.005 0.000 0.237 119 D C -0.325 176.015 176.300 0.067 0.000 1.148 119 D CA 1.055 55.089 54.000 0.057 0.000 0.656 119 D CB -0.215 40.610 40.800 0.041 0.000 1.050 119 D HN 0.520 nan 8.370 nan 0.000 0.426 120 Q N 0.641 120.494 119.800 0.088 0.000 2.342 120 Q HA 0.549 4.892 4.340 0.005 0.000 0.267 120 Q C -0.271 175.808 176.000 0.131 0.000 1.038 120 Q CA -0.324 55.544 55.803 0.108 0.000 0.832 120 Q CB 1.776 30.599 28.738 0.142 0.000 1.323 120 Q HN 0.408 nan 8.270 nan 0.000 0.448 121 E N 2.619 122.885 120.200 0.110 0.000 2.283 121 E HA 0.464 4.817 4.350 0.005 0.000 0.258 121 E C -0.788 175.861 176.600 0.082 0.000 0.893 121 E CA -0.211 56.268 56.400 0.132 0.000 0.798 121 E CB 1.649 31.373 29.700 0.040 0.000 1.242 121 E HN 0.430 nan 8.360 nan 0.000 0.414 122 I N 4.330 124.989 120.570 0.148 0.000 2.436 122 I HA 0.333 4.506 4.170 0.005 0.000 0.289 122 I C -2.310 173.847 176.117 0.067 0.000 1.010 122 I CA -2.476 58.883 61.300 0.098 0.000 1.098 122 I CB 2.032 40.114 38.000 0.137 0.000 1.266 122 I HN 0.193 nan 8.210 nan 0.000 0.434 123 P HA 0.208 nan 4.420 nan 0.000 0.271 123 P C -1.046 176.135 177.300 -0.198 0.000 1.218 123 P CA -0.193 62.830 63.100 -0.127 0.000 0.780 123 P CB 0.777 32.395 31.700 -0.137 0.000 0.901 124 M N 2.456 121.826 119.600 -0.383 0.000 2.364 124 M HA 0.416 4.899 4.480 0.005 0.000 0.334 124 M C -0.708 175.218 176.300 -0.623 0.000 1.107 124 M CA -0.518 54.595 55.300 -0.311 0.000 0.988 124 M CB 1.481 33.982 32.600 -0.166 0.000 1.673 124 M HN 0.325 nan 8.290 nan 0.000 0.441 125 Y N 0.281 120.550 120.300 -0.051 0.000 2.633 125 Y HA 0.612 5.165 4.550 0.005 0.000 0.339 125 Y C -0.193 175.675 175.900 -0.054 0.000 1.045 125 Y CA -1.074 56.997 58.100 -0.047 0.000 1.098 125 Y CB 1.267 39.703 38.460 -0.040 0.000 1.296 125 Y HN 0.261 nan 8.280 nan 0.000 0.494 126 V N 1.662 121.642 119.914 0.110 0.000 2.498 126 V HA 0.663 4.786 4.120 0.005 0.000 0.279 126 V C 0.402 176.532 176.094 0.061 0.000 1.048 126 V CA 0.271 62.588 62.300 0.029 0.000 0.967 126 V CB 0.429 32.217 31.823 -0.059 0.000 0.988 126 V HN 1.015 nan 8.190 nan 0.000 0.473 127 G N 4.201 113.037 108.800 0.061 0.000 2.712 127 G HA2 -0.066 3.897 3.960 0.005 0.000 0.683 127 G HA3 -0.066 3.897 3.960 0.005 0.000 0.683 127 G C -0.004 174.884 174.900 -0.020 0.000 1.320 127 G CA -0.167 44.955 45.100 0.037 0.000 0.847 127 G HN 1.463 nan 8.290 nan 0.000 0.553 128 T N -2.446 112.069 114.554 -0.065 0.000 3.487 128 T HA 0.629 4.982 4.350 0.005 0.000 0.287 128 T C 0.869 175.483 174.700 -0.143 0.000 1.004 128 T CA 0.885 62.898 62.100 -0.144 0.000 0.977 128 T CB -0.211 68.514 68.868 -0.239 0.000 1.180 128 T HN 2.038 nan 8.240 nan 0.000 0.490 129 S N 0.411 116.059 115.700 -0.086 0.000 2.576 129 S HA 0.214 4.687 4.470 0.005 0.000 0.272 129 S C 1.275 175.838 174.600 -0.061 0.000 1.352 129 S CA -0.298 57.863 58.200 -0.066 0.000 1.021 129 S CB 1.340 64.513 63.200 -0.045 0.000 0.887 129 S HN 0.302 nan 8.310 nan 0.000 0.542 130 E N 0.897 121.083 120.200 -0.024 0.000 2.160 130 E HA -0.162 4.191 4.350 0.005 0.000 0.195 130 E C 1.115 177.716 176.600 0.001 0.000 0.991 130 E CA 1.723 58.136 56.400 0.022 0.000 0.810 130 E CB -0.419 29.311 29.700 0.050 0.000 0.742 130 E HN 0.735 nan 8.360 nan 0.000 0.466 131 D N -0.451 119.927 120.400 -0.037 0.000 2.117 131 D HA -0.128 4.514 4.640 0.005 0.000 0.197 131 D C 1.715 177.937 176.300 -0.129 0.000 0.987 131 D CA 0.744 54.703 54.000 -0.068 0.000 0.829 131 D CB -0.077 40.679 40.800 -0.073 0.000 0.961 131 D HN 0.214 nan 8.370 nan 0.000 0.460 132 I N 0.622 121.102 120.570 -0.150 0.000 2.163 132 I HA -0.166 4.007 4.170 0.005 0.000 0.240 132 I C 2.317 178.333 176.117 -0.167 0.000 1.081 132 I CA 0.873 62.032 61.300 -0.236 0.000 1.353 132 I CB -1.044 36.872 38.000 -0.142 0.000 1.054 132 I HN 0.068 nan 8.210 nan 0.000 0.407 133 L N -0.055 121.108 121.223 -0.099 0.000 2.465 133 L HA -0.118 4.225 4.340 0.005 0.000 0.224 133 L C 2.293 179.210 176.870 0.078 0.000 1.145 133 L CA 0.410 55.203 54.840 -0.080 0.000 0.834 133 L CB -0.556 41.352 42.059 -0.252 0.000 0.944 133 L HN 0.288 nan 8.230 nan 0.000 0.451 134 Q N 1.218 121.048 119.800 0.050 0.000 2.297 134 Q HA -0.139 4.204 4.340 0.005 0.000 0.204 134 Q C 1.715 177.721 176.000 0.011 0.000 0.962 134 Q CA 1.147 56.982 55.803 0.054 0.000 0.879 134 Q CB 0.147 28.891 28.738 0.010 0.000 0.947 134 Q HN 0.682 nan 8.270 nan 0.000 0.462 135 K N -2.195 118.176 120.400 -0.048 0.000 2.402 135 K HA 0.426 4.749 4.320 0.005 0.000 0.203 135 K C 0.765 177.416 176.600 0.084 0.000 1.077 135 K CA 0.448 56.715 56.287 -0.033 0.000 1.051 135 K CB 1.279 33.693 32.500 -0.144 0.000 0.907 135 K HN 0.036 nan 8.250 nan 0.000 0.554 136 G N 0.759 109.614 108.800 0.090 0.000 2.356 136 G HA2 0.442 4.405 3.960 0.005 0.000 0.281 136 G HA3 0.442 4.405 3.960 0.005 0.000 0.281 136 G C -1.711 173.214 174.900 0.040 0.000 1.246 136 G CA -0.504 44.686 45.100 0.150 0.000 0.889 136 G HN 0.205 nan 8.290 nan 0.000 0.486 137 A N -0.872 121.957 122.820 0.014 0.000 2.304 137 A HA 0.828 5.151 4.320 0.005 0.000 0.301 137 A C 0.494 178.082 177.584 0.007 0.000 1.132 137 A CA 0.394 52.363 52.037 -0.113 0.000 0.819 137 A CB 0.924 19.839 19.000 -0.141 0.000 1.094 137 A HN 2.032 nan 8.150 nan 0.000 0.492 138 G N 0.475 109.240 108.800 -0.057 0.000 2.415 138 G HA2 0.522 4.485 3.960 0.005 0.000 0.327 138 G HA3 0.522 4.485 3.960 0.005 0.000 0.327 138 G C -0.856 174.032 174.900 -0.019 0.000 1.182 138 G CA -0.511 44.581 45.100 -0.014 0.000 0.924 138 G HN 0.830 nan 8.290 nan 0.000 0.470 139 L N 2.675 123.905 121.223 0.012 0.000 2.360 139 L HA 0.389 4.732 4.340 0.005 0.000 0.276 139 L C 0.273 177.167 176.870 0.039 0.000 1.121 139 L CA -0.443 54.412 54.840 0.026 0.000 0.845 139 L CB 0.642 42.720 42.059 0.031 0.000 1.143 139 L HN 0.412 nan 8.230 nan 0.000 0.452 140 L N 4.399 125.638 121.223 0.026 0.000 2.410 140 L HA 0.132 4.475 4.340 0.005 0.000 0.273 140 L C 0.595 177.494 176.870 0.048 0.000 1.152 140 L CA -0.135 54.714 54.840 0.014 0.000 0.855 140 L CB 0.781 42.840 42.059 -0.000 0.000 1.129 140 L HN 0.731 nan 8.230 nan 0.000 0.463 141 E N 2.838 123.055 120.200 0.029 0.000 2.465 141 E HA 0.134 4.487 4.350 0.005 0.000 0.260 141 E C 1.004 177.591 176.600 -0.021 0.000 0.980 141 E CA 0.934 57.333 56.400 -0.000 0.000 0.927 141 E CB 0.407 30.094 29.700 -0.021 0.000 0.934 141 E HN 0.763 nan 8.360 nan 0.000 0.459 142 G N 2.306 111.069 108.800 -0.063 0.000 2.179 142 G HA2 -0.297 3.666 3.960 0.005 0.000 0.260 142 G HA3 -0.297 3.666 3.960 0.005 0.000 0.260 142 G C 0.267 175.172 174.900 0.009 0.000 0.977 142 G CA 0.154 45.230 45.100 -0.039 0.000 0.641 142 G HN 0.905 nan 8.290 nan 0.000 0.533 143 A N 0.089 122.933 122.820 0.040 0.000 2.264 143 A HA 0.842 5.165 4.320 0.005 0.000 0.304 143 A C 0.863 178.525 177.584 0.129 0.000 1.100 143 A CA 0.706 52.778 52.037 0.058 0.000 0.839 143 A CB 0.719 19.737 19.000 0.030 0.000 1.121 143 A HN 1.111 nan 8.150 nan 0.000 0.496 144 S N -0.009 115.773 115.700 0.138 0.000 2.573 144 S HA 0.284 4.757 4.470 0.005 0.000 0.277 144 S C 0.282 174.979 174.600 0.162 0.000 1.346 144 S CA -0.320 57.984 58.200 0.174 0.000 1.034 144 S CB 0.011 63.299 63.200 0.146 0.000 0.879 144 S HN 0.477 nan 8.310 nan 0.000 0.528 145 L N 3.331 124.654 121.223 0.167 0.000 2.483 145 L HA 0.182 4.525 4.340 0.005 0.000 0.276 145 L C -1.576 175.299 176.870 0.008 0.000 1.213 145 L CA -1.386 53.480 54.840 0.044 0.000 0.843 145 L CB -0.039 41.989 42.059 -0.051 0.000 1.107 145 L HN 0.455 nan 8.230 nan 0.000 0.487 146 P HA 0.007 nan 4.420 nan 0.000 0.225 146 P C 0.336 177.642 177.300 0.011 0.000 1.768 146 P CA 0.144 63.261 63.100 0.028 0.000 0.943 146 P CB -0.147 31.581 31.700 0.046 0.000 1.936 147 V N -3.108 116.753 119.914 -0.090 0.000 3.276 147 V HA 0.540 4.663 4.120 0.005 0.000 0.319 147 V C 0.830 176.952 176.094 0.047 0.000 1.427 147 V CA 0.081 62.237 62.300 -0.239 0.000 1.102 147 V CB -0.396 30.869 31.823 -0.928 0.000 1.020 147 V HN 0.464 nan 8.190 nan 0.000 0.456 148 G N 0.222 109.110 108.800 0.146 0.000 2.645 148 G HA2 0.336 4.299 3.960 0.005 0.000 0.246 148 G HA3 0.336 4.299 3.960 0.005 0.000 0.246 148 G C 0.543 175.502 174.900 0.099 0.000 1.322 148 G CA 0.013 45.229 45.100 0.193 0.000 0.898 148 G HN 2.606 nan 8.290 nan 0.000 0.573 149 G N -1.701 107.144 108.800 0.074 0.000 2.570 149 G HA2 0.425 4.388 3.960 0.005 0.000 0.686 149 G HA3 0.425 4.388 3.960 0.005 0.000 0.686 149 G C -0.341 174.553 174.900 -0.010 0.000 1.257 149 G CA 0.735 45.853 45.100 0.031 0.000 0.846 149 G HN 1.377 nan 8.290 nan 0.000 0.627 150 E N -0.035 120.141 120.200 -0.039 0.000 2.383 150 E HA 0.356 4.709 4.350 0.005 0.000 0.264 150 E C 0.903 177.457 176.600 -0.077 0.000 1.050 150 E CA 0.146 56.492 56.400 -0.091 0.000 0.896 150 E CB 0.203 29.843 29.700 -0.101 0.000 0.982 150 E HN 0.712 nan 8.360 nan 0.000 0.424 151 N N 1.464 120.100 118.700 -0.106 0.000 2.738 151 N HA -0.167 4.576 4.740 0.005 0.000 0.249 151 N C -1.592 173.934 175.510 0.027 0.000 1.047 151 N CA 1.412 54.439 53.050 -0.039 0.000 0.707 151 N CB -0.916 37.561 38.487 -0.016 0.000 0.937 151 N HN 0.542 nan 8.380 nan 0.000 0.545 152 T N -2.888 111.686 114.554 0.033 0.000 2.900 152 T HA 0.579 4.932 4.350 0.005 0.000 0.295 152 T C -0.708 174.091 174.700 0.166 0.000 1.044 152 T CA -0.746 61.411 62.100 0.097 0.000 0.995 152 T CB 2.326 71.245 68.868 0.085 0.000 1.072 152 T HN 0.316 nan 8.240 nan 0.000 0.473 153 H N 0.395 119.524 119.070 0.098 0.000 3.198 153 H HA 0.414 4.973 4.556 0.005 0.000 0.317 153 H C -1.028 174.343 175.328 0.071 0.000 1.178 153 H CA -0.459 55.663 56.048 0.123 0.000 1.609 153 H CB 1.265 31.123 29.762 0.159 0.000 1.819 153 H HN 0.850 nan 8.280 nan 0.000 0.533 154 T N 3.626 118.346 114.554 0.278 0.000 2.909 154 T HA 0.496 4.848 4.350 0.005 0.000 0.286 154 T C -0.724 174.049 174.700 0.122 0.000 1.002 154 T CA -0.429 61.755 62.100 0.139 0.000 1.074 154 T CB 0.732 69.643 68.868 0.071 0.000 0.984 154 T HN 0.274 nan 8.240 nan 0.000 0.495 155 V N 5.894 125.837 119.914 0.047 0.000 2.623 155 V HA 0.551 4.674 4.120 0.005 0.000 0.304 155 V C -0.543 175.565 176.094 0.023 0.000 1.054 155 V CA -0.770 61.534 62.300 0.007 0.000 0.882 155 V CB 1.749 33.524 31.823 -0.081 0.000 1.002 155 V HN 0.816 nan 8.190 nan 0.000 0.424 156 I N 3.418 124.016 120.570 0.047 0.000 2.436 156 I HA 0.608 4.781 4.170 0.005 0.000 0.289 156 I C -0.152 176.043 176.117 0.130 0.000 1.010 156 I CA -0.083 61.263 61.300 0.075 0.000 1.098 156 I CB 2.442 40.509 38.000 0.111 0.000 1.266 156 I HN 0.569 nan 8.210 nan 0.000 0.434 157 T N 4.698 119.262 114.554 0.015 0.000 2.863 157 T HA 0.880 5.233 4.350 0.005 0.000 0.285 157 T C -0.656 173.889 174.700 -0.258 0.000 1.009 157 T CA -0.700 61.391 62.100 -0.015 0.000 0.989 157 T CB 2.062 70.858 68.868 -0.121 0.000 1.004 157 T HN 0.711 nan 8.240 nan 0.000 0.455 158 A N 1.572 124.175 122.820 -0.361 0.000 2.612 158 A HA 0.663 4.985 4.320 0.005 0.000 0.293 158 A C -1.053 176.451 177.584 -0.133 0.000 1.075 158 A CA -0.863 50.867 52.037 -0.512 0.000 0.680 158 A CB 0.789 19.100 19.000 -1.148 0.000 1.279 158 A HN 0.830 nan 8.150 nan 0.000 0.411 159 H N 0.209 119.297 119.070 0.030 0.000 2.871 159 H HA 0.119 4.677 4.556 0.005 0.000 0.355 159 H C 0.572 175.946 175.328 0.076 0.000 1.092 159 H CA 0.735 56.832 56.048 0.082 0.000 1.420 159 H CB 0.645 30.444 29.762 0.061 0.000 1.400 159 H HN 0.602 nan 8.280 nan 0.000 0.604 160 R N 1.412 122.047 120.500 0.225 0.000 4.556 160 R HA 0.223 4.566 4.340 0.005 0.000 0.197 160 R C -0.223 176.228 176.300 0.251 0.000 1.791 160 R CA 0.472 56.708 56.100 0.227 0.000 1.526 160 R CB -0.792 29.617 30.300 0.183 0.000 1.410 160 R HN 0.961 nan 8.270 nan 0.000 0.826 161 G N 1.054 109.987 108.800 0.222 0.000 2.895 161 G HA2 -0.165 3.798 3.960 0.005 0.000 0.686 161 G HA3 -0.165 3.798 3.960 0.005 0.000 0.686 161 G C -1.148 173.812 174.900 0.100 0.000 1.108 161 G CA -0.647 44.565 45.100 0.188 0.000 0.761 161 G HN 0.327 nan 8.290 nan 0.000 0.611 162 L N 2.984 124.248 121.223 0.069 0.000 2.283 162 L HA 0.560 4.903 4.340 0.005 0.000 0.259 162 L C -1.058 175.826 176.870 0.023 0.000 1.027 162 L CA -2.301 52.543 54.840 0.006 0.000 0.828 162 L CB 1.877 43.936 42.059 0.000 0.000 1.380 162 L HN 0.423 nan 8.230 nan 0.000 0.425 163 P HA -0.175 nan 4.420 nan 0.000 0.217 163 P C 0.678 177.992 177.300 0.022 0.000 1.158 163 P CA 1.567 64.673 63.100 0.010 0.000 0.887 163 P CB 0.056 31.753 31.700 -0.004 0.000 0.792 164 T N -5.187 109.379 114.554 0.020 0.000 3.331 164 T HA 0.704 5.057 4.350 0.005 0.000 0.282 164 T C -0.038 174.681 174.700 0.031 0.000 1.010 164 T CA -0.348 61.766 62.100 0.023 0.000 0.928 164 T CB -0.163 68.715 68.868 0.016 0.000 1.154 164 T HN 0.128 nan 8.240 nan 0.000 0.516 165 A N 0.446 123.291 122.820 0.042 0.000 2.485 165 A HA 0.598 4.920 4.320 0.005 0.000 0.285 165 A C 0.716 178.342 177.584 0.071 0.000 1.045 165 A CA -0.598 51.469 52.037 0.052 0.000 0.792 165 A CB 1.128 20.158 19.000 0.049 0.000 1.307 165 A HN 0.062 nan 8.150 nan 0.000 0.406 166 E N 1.521 121.767 120.200 0.076 0.000 2.153 166 E HA -0.080 4.273 4.350 0.005 0.000 0.194 166 E C 1.159 177.838 176.600 0.133 0.000 0.988 166 E CA 1.245 57.703 56.400 0.096 0.000 0.811 166 E CB -0.386 29.361 29.700 0.078 0.000 0.746 166 E HN 0.800 nan 8.360 nan 0.000 0.466 167 L N -1.369 119.931 121.223 0.130 0.000 5.704 167 L HA -0.334 4.009 4.340 0.005 0.000 0.053 167 L C 1.203 178.285 176.870 0.355 0.000 2.571 167 L CA 1.706 56.637 54.840 0.151 0.000 1.641 167 L CB -1.199 40.894 42.059 0.056 0.000 2.792 167 L HN 0.139 nan 8.230 nan 0.000 0.961 168 F N 0.486 120.480 119.950 0.075 0.000 2.645 168 F HA 0.155 4.686 4.527 0.006 0.000 0.300 168 F C 2.033 177.863 175.800 0.050 0.000 1.115 168 F CA 0.662 58.690 58.000 0.047 0.000 1.355 168 F CB -0.633 38.393 39.000 0.044 0.000 1.026 168 F HN 0.308 nan 8.300 nan 0.000 0.536 169 S N 0.300 116.141 115.700 0.236 0.000 2.374 169 S HA -0.205 4.268 4.470 0.005 0.000 0.227 169 S C 1.791 176.420 174.600 0.048 0.000 1.037 169 S CA 1.535 59.823 58.200 0.147 0.000 1.024 169 S CB -0.006 63.262 63.200 0.113 0.000 0.861 169 S HN 0.342 nan 8.310 nan 0.000 0.456 170 Q N 0.260 120.082 119.800 0.036 0.000 2.280 170 Q HA 0.244 4.587 4.340 0.005 0.000 0.202 170 Q C 1.482 177.461 176.000 -0.036 0.000 0.903 170 Q CA -0.121 55.669 55.803 -0.020 0.000 0.948 170 Q CB -0.077 28.650 28.738 -0.018 0.000 1.058 170 Q HN 0.445 nan 8.270 nan 0.000 0.493 171 L N 2.253 123.453 121.223 -0.038 0.000 2.261 171 L HA -0.190 4.153 4.340 0.005 0.000 0.216 171 L C 1.791 178.611 176.870 -0.084 0.000 1.114 171 L CA 1.745 56.511 54.840 -0.123 0.000 0.777 171 L CB -0.253 41.704 42.059 -0.170 0.000 0.910 171 L HN 0.273 nan 8.230 nan 0.000 0.440 172 D N -1.494 118.880 120.400 -0.044 0.000 2.309 172 D HA -0.212 4.430 4.640 0.005 0.000 0.212 172 D C 1.314 177.590 176.300 -0.038 0.000 0.968 172 D CA 0.714 54.693 54.000 -0.036 0.000 0.882 172 D CB -0.164 40.622 40.800 -0.024 0.000 0.918 172 D HN 0.300 nan 8.370 nan 0.000 0.503 173 K N 0.049 120.423 120.400 -0.043 0.000 2.418 173 K HA 0.130 4.453 4.320 0.005 0.000 0.195 173 K C 1.237 177.819 176.600 -0.031 0.000 1.035 173 K CA -0.044 56.222 56.287 -0.034 0.000 1.003 173 K CB 0.004 32.485 32.500 -0.032 0.000 0.793 173 K HN 0.350 nan 8.250 nan 0.000 0.494 174 M N 1.500 121.073 119.600 -0.046 0.000 2.252 174 M HA 0.018 4.501 4.480 0.005 0.000 0.333 174 M C 0.277 176.565 176.300 -0.019 0.000 1.111 174 M CA 0.669 55.947 55.300 -0.036 0.000 1.140 174 M CB 0.346 32.906 32.600 -0.068 0.000 1.538 174 M HN -0.316 nan 8.290 nan 0.000 0.448 175 K N 1.874 122.273 120.400 -0.002 0.000 2.443 175 K HA 0.456 4.779 4.320 0.005 0.000 0.251 175 K C -0.954 175.654 176.600 0.012 0.000 0.972 175 K CA -0.845 55.443 56.287 0.002 0.000 0.833 175 K CB 1.673 34.175 32.500 0.003 0.000 1.317 175 K HN 0.451 nan 8.250 nan 0.000 0.441 176 K N 0.013 120.419 120.400 0.010 0.000 2.524 176 K HA 0.127 4.450 4.320 0.005 0.000 0.279 176 K C 0.837 177.444 176.600 0.013 0.000 0.993 176 K CA 1.672 57.967 56.287 0.015 0.000 1.030 176 K CB 0.106 32.611 32.500 0.009 0.000 0.891 176 K HN 0.815 nan 8.250 nan 0.000 0.488 177 G N 2.572 111.380 108.800 0.013 0.000 2.234 177 G HA2 -0.211 3.752 3.960 0.005 0.000 0.235 177 G HA3 -0.211 3.752 3.960 0.005 0.000 0.235 177 G C -0.146 174.754 174.900 0.000 0.000 0.997 177 G CA -0.041 45.060 45.100 0.002 0.000 0.623 177 G HN 0.655 nan 8.290 nan 0.000 0.514 178 D N 0.536 120.948 120.400 0.020 0.000 2.382 178 D HA 0.534 5.177 4.640 0.005 0.000 0.240 178 D C 0.768 177.076 176.300 0.014 0.000 1.146 178 D CA 0.405 54.423 54.000 0.031 0.000 0.897 178 D CB 0.937 41.771 40.800 0.056 0.000 1.197 178 D HN 0.391 nan 8.370 nan 0.000 0.432 179 I N 1.607 122.163 120.570 -0.023 0.000 2.465 179 I HA 0.377 4.550 4.170 0.005 0.000 0.291 179 I C -0.462 175.553 176.117 -0.171 0.000 1.014 179 I CA -0.961 60.212 61.300 -0.212 0.000 1.093 179 I CB 1.074 38.884 38.000 -0.317 0.000 1.267 179 I HN 0.209 nan 8.210 nan 0.000 0.431 180 F N 4.235 123.982 119.950 -0.338 0.000 2.611 180 F HA 0.775 5.305 4.527 0.004 0.000 0.324 180 F C -1.744 173.840 175.800 -0.361 0.000 1.061 180 F CA -1.251 56.617 58.000 -0.219 0.000 0.954 180 F CB 1.127 40.096 39.000 -0.052 0.000 1.301 180 F HN 0.185 nan 8.300 nan 0.000 0.482 181 Y N 1.402 121.882 120.300 0.301 0.000 2.442 181 Y HA 0.634 5.185 4.550 0.002 0.000 0.344 181 Y C -0.848 175.216 175.900 0.274 0.000 0.976 181 Y CA -1.116 57.073 58.100 0.148 0.000 1.040 181 Y CB 2.178 40.644 38.460 0.010 0.000 1.228 181 Y HN 0.520 nan 8.280 nan 0.000 0.451 182 L N 4.244 125.668 121.223 0.334 0.000 2.287 182 L HA 0.438 4.781 4.340 0.005 0.000 0.287 182 L C -0.988 175.952 176.870 0.118 0.000 1.022 182 L CA -0.711 54.287 54.840 0.264 0.000 0.814 182 L CB 0.653 42.875 42.059 0.271 0.000 1.217 182 L HN 0.646 nan 8.230 nan 0.000 0.420 183 H N 2.487 121.478 119.070 -0.133 0.000 2.640 183 H HA 0.527 5.085 4.556 0.004 0.000 0.297 183 H C -0.687 174.623 175.328 -0.030 0.000 1.073 183 H CA -0.294 55.626 56.048 -0.214 0.000 1.305 183 H CB 1.351 30.555 29.762 -0.931 0.000 1.404 183 H HN 0.188 nan 8.280 nan 0.000 0.459 184 V N 5.412 125.484 119.914 0.263 0.000 2.623 184 V HA 0.137 4.260 4.120 0.005 0.000 0.304 184 V C 0.603 176.998 176.094 0.502 0.000 1.054 184 V CA -0.865 61.656 62.300 0.369 0.000 0.882 184 V CB 1.449 33.495 31.823 0.371 0.000 1.002 184 V HN 0.804 nan 8.190 nan 0.000 0.424 185 L N 2.178 123.731 121.223 0.550 0.000 5.518 185 L HA -0.310 4.032 4.340 0.005 0.000 0.053 185 L C 1.438 178.436 176.870 0.214 0.000 2.611 185 L CA 2.022 57.081 54.840 0.365 0.000 1.669 185 L CB -0.491 41.780 42.059 0.354 0.000 2.768 185 L HN 1.036 nan 8.230 nan 0.000 0.930 186 D N -0.601 119.835 120.400 0.061 0.000 2.388 186 D HA 0.075 4.718 4.640 0.005 0.000 0.221 186 D C 0.246 176.489 176.300 -0.096 0.000 1.133 186 D CA 0.142 54.131 54.000 -0.019 0.000 0.831 186 D CB 0.224 40.980 40.800 -0.073 0.000 0.962 186 D HN 0.303 nan 8.370 nan 0.000 0.502 187 Q N 0.129 119.857 119.800 -0.120 0.000 2.297 187 Q HA 0.584 4.927 4.340 0.005 0.000 0.268 187 Q C -0.650 175.305 176.000 -0.076 0.000 1.045 187 Q CA -1.003 54.657 55.803 -0.238 0.000 0.861 187 Q CB 3.125 31.498 28.738 -0.608 0.000 1.344 187 Q HN -0.054 nan 8.270 nan 0.000 0.452 188 V N 2.468 122.340 119.914 -0.071 0.000 2.483 188 V HA 0.380 4.503 4.120 0.005 0.000 0.297 188 V C -0.822 175.357 176.094 0.141 0.000 1.027 188 V CA -0.716 61.548 62.300 -0.061 0.000 0.855 188 V CB 1.655 33.387 31.823 -0.152 0.000 0.995 188 V HN 0.528 nan 8.190 nan 0.000 0.424 189 L N 4.113 125.432 121.223 0.159 0.000 2.317 189 L HA 0.850 5.193 4.340 0.005 0.000 0.281 189 L C 0.431 177.312 176.870 0.018 0.000 1.024 189 L CA -0.116 54.808 54.840 0.140 0.000 0.810 189 L CB 1.773 43.986 42.059 0.256 0.000 1.240 189 L HN 0.774 nan 8.230 nan 0.000 0.427 190 A N 3.082 125.773 122.820 -0.215 0.000 2.305 190 A HA 0.757 5.080 4.320 0.005 0.000 0.322 190 A C -1.480 175.604 177.584 -0.832 0.000 1.187 190 A CA -0.258 51.452 52.037 -0.546 0.000 0.825 190 A CB 0.330 19.040 19.000 -0.483 0.000 1.164 190 A HN 0.556 nan 8.150 nan 0.000 0.498 191 Y N 0.319 120.149 120.300 -0.782 0.000 2.406 191 Y HA 0.482 5.035 4.550 0.005 0.000 0.340 191 Y C 0.163 175.591 175.900 -0.787 0.000 0.975 191 Y CA -0.286 57.331 58.100 -0.805 0.000 1.056 191 Y CB 2.299 40.055 38.460 -1.173 0.000 1.210 191 Y HN 0.768 nan 8.280 nan 0.000 0.448 192 Q N 2.534 122.153 119.800 -0.301 0.000 2.307 192 Q HA 0.564 4.907 4.340 0.005 0.000 0.262 192 Q C -1.300 174.683 176.000 -0.028 0.000 0.961 192 Q CA -0.836 54.864 55.803 -0.171 0.000 0.882 192 Q CB 1.416 30.075 28.738 -0.131 0.000 1.264 192 Q HN 0.608 nan 8.270 nan 0.000 0.446 193 V N 4.847 124.789 119.914 0.046 0.000 2.493 193 V HA -0.053 4.070 4.120 0.005 0.000 0.292 193 V C 0.476 176.604 176.094 0.057 0.000 1.016 193 V CA 0.953 63.318 62.300 0.109 0.000 1.097 193 V CB 0.504 32.397 31.823 0.116 0.000 0.947 193 V HN 0.958 nan 8.190 nan 0.000 0.479 194 D N 2.637 123.071 120.400 0.057 0.000 2.500 194 D HA 0.099 4.742 4.640 0.005 0.000 0.217 194 D C 0.343 176.647 176.300 0.007 0.000 1.159 194 D CA -0.086 53.935 54.000 0.034 0.000 0.828 194 D CB 0.569 41.404 40.800 0.057 0.000 1.039 194 D HN 0.588 nan 8.370 nan 0.000 0.512 195 Q N 0.244 120.040 119.800 -0.008 0.000 2.320 195 Q HA 0.549 4.892 4.340 0.005 0.000 0.272 195 Q C -1.954 174.031 176.000 -0.025 0.000 1.023 195 Q CA -0.694 55.092 55.803 -0.029 0.000 0.855 195 Q CB 1.979 30.675 28.738 -0.069 0.000 1.367 195 Q HN 0.089 nan 8.270 nan 0.000 0.406 196 I N 4.307 124.864 120.570 -0.022 0.000 2.497 196 I HA 0.461 4.634 4.170 0.005 0.000 0.284 196 I C -0.670 175.435 176.117 -0.020 0.000 1.060 196 I CA -0.923 60.363 61.300 -0.024 0.000 1.071 196 I CB 1.876 39.864 38.000 -0.020 0.000 1.216 196 I HN 0.473 nan 8.210 nan 0.000 0.442 197 V N 1.331 121.232 119.914 -0.022 0.000 2.962 197 V HA 0.703 4.826 4.120 0.005 0.000 0.313 197 V C -0.260 175.837 176.094 0.005 0.000 1.099 197 V CA -0.378 61.917 62.300 -0.008 0.000 0.971 197 V CB 1.905 33.723 31.823 -0.008 0.000 1.028 197 V HN 0.585 nan 8.190 nan 0.000 0.430 198 T N 3.354 117.920 114.554 0.020 0.000 2.824 198 T HA 0.768 5.121 4.350 0.005 0.000 0.280 198 T C -0.220 174.535 174.700 0.092 0.000 0.995 198 T CA -0.217 61.915 62.100 0.053 0.000 1.009 198 T CB 1.342 70.227 68.868 0.028 0.000 0.955 198 T HN 1.510 nan 8.240 nan 0.000 0.452 199 V N 0.122 120.137 119.914 0.168 0.000 3.078 199 V HA 0.661 4.784 4.120 0.005 0.000 0.311 199 V C -0.349 175.929 176.094 0.308 0.000 1.138 199 V CA -1.305 61.127 62.300 0.220 0.000 1.007 199 V CB 1.946 33.895 31.823 0.209 0.000 1.045 199 V HN 0.740 nan 8.190 nan 0.000 0.432 200 E N 2.252 122.607 120.200 0.259 0.000 2.418 200 E HA 0.165 4.518 4.350 0.005 0.000 0.261 200 E C -1.939 174.691 176.600 0.050 0.000 1.070 200 E CA -1.289 55.161 56.400 0.083 0.000 0.931 200 E CB 0.790 30.512 29.700 0.037 0.000 0.954 200 E HN 0.561 nan 8.360 nan 0.000 0.439 201 P HA -0.148 nan 4.420 nan 0.000 0.221 201 P C 0.343 177.356 177.300 -0.478 0.000 1.145 201 P CA 1.247 64.195 63.100 -0.253 0.000 0.795 201 P CB 0.126 31.703 31.700 -0.204 0.000 0.775 202 N N -1.739 116.822 118.700 -0.231 0.000 2.238 202 N HA 0.040 4.783 4.740 0.005 0.000 0.222 202 N C -0.468 175.018 175.510 -0.040 0.000 1.133 202 N CA 0.032 52.972 53.050 -0.182 0.000 0.854 202 N CB -0.487 37.927 38.487 -0.122 0.000 1.041 202 N HN -0.047 nan 8.380 nan 0.000 0.510 203 D N 0.019 120.462 120.400 0.072 0.000 3.018 203 D HA 0.211 4.854 4.640 0.005 0.000 0.331 203 D C -0.460 176.035 176.300 0.325 0.000 1.334 203 D CA -0.403 53.695 54.000 0.162 0.000 0.900 203 D CB -0.562 40.319 40.800 0.135 0.000 1.059 203 D HN 0.254 nan 8.370 nan 0.000 0.498 204 F N 0.475 120.429 119.950 0.007 0.000 2.664 204 F HA 0.044 4.574 4.527 0.006 0.000 0.301 204 F C 1.669 177.464 175.800 -0.010 0.000 1.126 204 F CA -0.269 57.730 58.000 -0.002 0.000 1.373 204 F CB 0.567 39.562 39.000 -0.008 0.000 1.042 204 F HN -0.076 nan 8.300 nan 0.000 0.535 205 E N 0.801 121.083 120.200 0.136 0.000 2.136 205 E HA -0.239 4.114 4.350 0.005 0.000 0.202 205 E C -0.802 175.802 176.600 0.008 0.000 1.019 205 E CA 1.588 58.025 56.400 0.062 0.000 0.819 205 E CB -1.496 28.238 29.700 0.057 0.000 0.739 205 E HN 0.313 nan 8.360 nan 0.000 0.458 206 P HA -0.093 nan 4.420 nan 0.000 0.231 206 P C 0.530 177.767 177.300 -0.104 0.000 1.158 206 P CA 0.882 63.946 63.100 -0.061 0.000 0.763 206 P CB 0.125 31.778 31.700 -0.079 0.000 0.805 207 V N -5.221 114.558 119.914 -0.225 0.000 3.271 207 V HA 0.239 4.362 4.120 0.005 0.000 0.327 207 V C 0.349 176.190 176.094 -0.422 0.000 1.389 207 V CA -0.246 61.751 62.300 -0.505 0.000 1.156 207 V CB -0.948 30.548 31.823 -0.545 0.000 1.103 207 V HN -0.119 nan 8.190 nan 0.000 0.453 208 L N 1.239 122.408 121.223 -0.090 0.000 2.371 208 L HA 0.455 4.798 4.340 0.005 0.000 0.272 208 L C 0.315 177.319 176.870 0.223 0.000 1.124 208 L CA -0.586 54.279 54.840 0.042 0.000 0.816 208 L CB 1.528 43.626 42.059 0.064 0.000 1.129 208 L HN 0.164 nan 8.230 nan 0.000 0.448 209 I N 3.176 123.869 120.570 0.205 0.000 2.752 209 I HA -0.123 4.050 4.170 0.005 0.000 0.286 209 I C 0.253 176.510 176.117 0.233 0.000 1.180 209 I CA 0.582 62.039 61.300 0.261 0.000 1.404 209 I CB 0.128 38.229 38.000 0.168 0.000 1.389 209 I HN 0.593 nan 8.210 nan 0.000 0.549 210 Q N 5.075 125.046 119.800 0.284 0.000 2.340 210 Q HA 0.211 4.554 4.340 0.005 0.000 0.259 210 Q C -0.321 175.781 176.000 0.169 0.000 0.964 210 Q CA -0.750 55.199 55.803 0.243 0.000 0.900 210 Q CB 0.958 29.890 28.738 0.324 0.000 1.228 210 Q HN 0.460 nan 8.270 nan 0.000 0.449 211 H N 1.739 120.851 119.070 0.070 0.000 3.177 211 H HA -0.035 4.524 4.556 0.005 0.000 0.313 211 H C 1.310 176.641 175.328 0.005 0.000 0.983 211 H CA 2.397 58.465 56.048 0.032 0.000 1.358 211 H CB 0.353 30.132 29.762 0.028 0.000 1.294 211 H HN 0.866 nan 8.280 nan 0.000 0.587 212 G N 3.294 111.748 108.800 -0.576 0.000 2.184 212 G HA2 -0.217 3.746 3.960 0.005 0.000 0.264 212 G HA3 -0.217 3.746 3.960 0.005 0.000 0.264 212 G C -0.178 174.565 174.900 -0.260 0.000 0.975 212 G CA 0.455 45.303 45.100 -0.420 0.000 0.642 212 G HN 0.686 nan 8.290 nan 0.000 0.536 213 E N -0.036 120.001 120.200 -0.273 0.000 2.369 213 E HA 0.541 4.894 4.350 0.005 0.000 0.270 213 E C -1.523 174.810 176.600 -0.445 0.000 0.909 213 E CA -0.797 55.335 56.400 -0.446 0.000 0.775 213 E CB 1.925 31.134 29.700 -0.818 0.000 1.270 213 E HN 0.121 nan 8.360 nan 0.000 0.445 214 D N 1.455 121.566 120.400 -0.480 0.000 2.446 214 D HA 0.250 4.893 4.640 0.005 0.000 0.251 214 D C -1.392 174.816 176.300 -0.152 0.000 1.137 214 D CA -0.352 53.525 54.000 -0.206 0.000 0.890 214 D CB -0.048 40.700 40.800 -0.088 0.000 1.071 214 D HN 0.169 nan 8.370 nan 0.000 0.528 215 Y N 0.983 121.260 120.300 -0.039 0.000 2.528 215 Y HA 0.748 5.300 4.550 0.004 0.000 0.335 215 Y C 0.324 176.065 175.900 -0.264 0.000 1.093 215 Y CA -1.258 56.710 58.100 -0.220 0.000 1.134 215 Y CB 2.195 40.151 38.460 -0.841 0.000 1.253 215 Y HN 0.392 nan 8.280 nan 0.000 0.478 216 A N 0.979 123.742 122.820 -0.096 0.000 2.408 216 A HA 0.730 5.053 4.320 0.005 0.000 0.295 216 A C -1.080 176.607 177.584 0.171 0.000 1.040 216 A CA -0.617 51.343 52.037 -0.129 0.000 0.707 216 A CB 0.996 19.550 19.000 -0.743 0.000 1.235 216 A HN 0.613 nan 8.150 nan 0.000 0.418 217 T N 2.922 117.596 114.554 0.200 0.000 2.829 217 T HA 0.576 4.928 4.350 0.005 0.000 0.280 217 T C -0.409 174.274 174.700 -0.028 0.000 0.999 217 T CA -0.251 61.911 62.100 0.104 0.000 0.983 217 T CB 0.785 69.723 68.868 0.116 0.000 0.968 217 T HN 0.475 nan 8.240 nan 0.000 0.446 218 L N 3.832 124.959 121.223 -0.159 0.000 2.282 218 L HA 0.618 4.961 4.340 0.005 0.000 0.288 218 L C -0.731 176.113 176.870 -0.044 0.000 1.033 218 L CA -1.004 53.722 54.840 -0.189 0.000 0.807 218 L CB 1.186 42.862 42.059 -0.638 0.000 1.209 218 L HN 0.362 nan 8.230 nan 0.000 0.423 219 L N 3.522 124.854 121.223 0.182 0.000 2.356 219 L HA 0.740 5.083 4.340 0.005 0.000 0.277 219 L C -0.364 176.731 176.870 0.376 0.000 0.996 219 L CA 0.452 55.403 54.840 0.185 0.000 0.822 219 L CB 1.975 44.099 42.059 0.108 0.000 1.256 219 L HN 0.586 nan 8.230 nan 0.000 0.413 220 T N 3.496 118.231 114.554 0.302 0.000 2.778 220 T HA 0.591 4.944 4.350 0.005 0.000 0.293 220 T C -0.897 173.863 174.700 0.100 0.000 1.144 220 T CA -0.354 61.921 62.100 0.291 0.000 1.010 220 T CB 0.866 69.943 68.868 0.348 0.000 1.325 220 T HN 0.753 nan 8.240 nan 0.000 0.515 221 C N 1.150 120.375 119.300 -0.125 0.000 2.382 221 C HA 0.925 5.388 4.460 0.005 0.000 0.363 221 C C 0.489 175.470 174.990 -0.014 0.000 1.213 221 C CA -0.263 58.651 59.018 -0.174 0.000 2.363 221 C CB 0.936 28.416 27.740 -0.434 0.000 2.397 221 C HN 0.938 nan 8.230 nan 0.000 0.573 222 T N 1.750 116.320 114.554 0.027 0.000 2.886 222 T HA 0.467 4.820 4.350 0.005 0.000 0.330 222 T C -2.989 171.772 174.700 0.101 0.000 1.488 222 T CA -0.637 61.507 62.100 0.074 0.000 1.054 222 T CB 1.569 70.484 68.868 0.080 0.000 1.348 222 T HN 0.413 nan 8.240 nan 0.000 0.489 223 P HA 0.163 nan 4.420 nan 0.000 0.271 223 P C -0.897 176.469 177.300 0.110 0.000 1.244 223 P CA -0.305 62.846 63.100 0.086 0.000 0.793 223 P CB 0.086 31.827 31.700 0.068 0.000 0.984 224 Y N 2.146 122.447 120.300 0.001 0.000 2.805 224 Y HA -0.055 4.498 4.550 0.006 0.000 0.331 224 Y C 1.453 177.348 175.900 -0.009 0.000 1.241 224 Y CA 0.735 58.833 58.100 -0.003 0.000 1.546 224 Y CB -0.140 38.321 38.460 0.001 0.000 1.248 224 Y HN 0.301 nan 8.280 nan 0.000 0.559 225 M N 3.465 122.780 119.600 -0.476 0.000 2.901 225 M HA -0.336 4.147 4.480 0.005 0.000 0.182 225 M C 0.438 176.621 176.300 -0.195 0.000 0.641 225 M CA 1.351 56.395 55.300 -0.428 0.000 0.689 225 M CB -2.119 30.171 32.600 -0.516 0.000 2.484 225 M HN 0.800 nan 8.290 nan 0.000 0.302 226 I N -0.778 119.726 120.570 -0.110 0.000 3.194 226 I HA 0.050 4.223 4.170 0.005 0.000 0.271 226 I C 0.821 176.910 176.117 -0.047 0.000 1.150 226 I CA 0.517 61.785 61.300 -0.053 0.000 1.440 226 I CB 0.053 38.051 38.000 -0.003 0.000 1.276 226 I HN 0.290 nan 8.210 nan 0.000 0.457 227 N N 1.180 119.856 118.700 -0.040 0.000 2.747 227 N HA -0.161 4.582 4.740 0.005 0.000 0.249 227 N C 1.168 176.648 175.510 -0.050 0.000 1.107 227 N CA 1.019 54.026 53.050 -0.071 0.000 0.707 227 N CB -1.470 36.931 38.487 -0.143 0.000 1.054 227 N HN 0.536 nan 8.380 nan 0.000 0.555 228 S N -1.917 113.792 115.700 0.015 0.000 2.461 228 S HA 0.002 4.474 4.470 0.005 0.000 0.228 228 S C 0.596 175.041 174.600 -0.259 0.000 1.005 228 S CA 0.638 58.798 58.200 -0.067 0.000 0.942 228 S CB 0.270 63.494 63.200 0.040 0.000 0.776 228 S HN 0.576 nan 8.310 nan 0.000 0.514 229 H N 0.027 119.101 119.070 0.006 0.000 2.864 229 H HA 0.737 5.296 4.556 0.005 0.000 0.354 229 H C -0.402 174.962 175.328 0.060 0.000 1.208 229 H CA -0.989 55.084 56.048 0.041 0.000 1.191 229 H CB 0.959 30.744 29.762 0.039 0.000 1.889 229 H HN -0.049 nan 8.280 nan 0.000 0.574 230 R N 1.228 121.872 120.500 0.240 0.000 2.534 230 R HA 0.322 4.665 4.340 0.005 0.000 0.301 230 R C -1.376 175.018 176.300 0.156 0.000 0.961 230 R CA -1.088 55.143 56.100 0.217 0.000 0.871 230 R CB 2.197 32.726 30.300 0.381 0.000 1.170 230 R HN 0.388 nan 8.270 nan 0.000 0.446 231 L N 3.846 125.134 121.223 0.108 0.000 2.257 231 L HA 0.409 4.752 4.340 0.005 0.000 0.290 231 L C -1.321 175.561 176.870 0.021 0.000 1.044 231 L CA -0.521 54.352 54.840 0.056 0.000 0.810 231 L CB 0.779 42.865 42.059 0.044 0.000 1.193 231 L HN 0.354 nan 8.230 nan 0.000 0.425 232 L N 6.673 127.884 121.223 -0.020 0.000 2.298 232 L HA 0.481 4.824 4.340 0.005 0.000 0.284 232 L C -0.436 176.395 176.870 -0.064 0.000 1.013 232 L CA -0.263 54.539 54.840 -0.064 0.000 0.824 232 L CB 1.736 43.725 42.059 -0.116 0.000 1.221 232 L HN 0.312 nan 8.230 nan 0.000 0.418 233 V N 4.403 124.265 119.914 -0.088 0.000 2.311 233 V HA 0.444 4.567 4.120 0.005 0.000 0.275 233 V C 0.333 176.408 176.094 -0.031 0.000 1.022 233 V CA -0.683 61.568 62.300 -0.083 0.000 0.830 233 V CB 1.247 32.971 31.823 -0.165 0.000 1.012 233 V HN 0.647 nan 8.190 nan 0.000 0.452 234 R N 3.429 123.936 120.500 0.013 0.000 2.265 234 R HA 0.646 4.989 4.340 0.005 0.000 0.319 234 R C 0.190 176.582 176.300 0.152 0.000 1.006 234 R CA -0.197 55.933 56.100 0.051 0.000 0.880 234 R CB 1.364 31.604 30.300 -0.100 0.000 1.077 234 R HN 0.807 nan 8.270 nan 0.000 0.454 235 G N 2.851 111.829 108.800 0.297 0.000 2.453 235 G HA2 0.334 4.296 3.960 0.005 0.000 0.323 235 G HA3 0.334 4.296 3.960 0.005 0.000 0.323 235 G C -1.417 173.691 174.900 0.347 0.000 1.198 235 G CA -0.601 44.661 45.100 0.270 0.000 0.959 235 G HN 0.505 nan 8.290 nan 0.000 0.482 236 K N 0.192 120.755 120.400 0.272 0.000 2.207 236 K HA 0.505 4.828 4.320 0.005 0.000 0.255 236 K C 0.190 176.775 176.600 -0.024 0.000 0.941 236 K CA -0.915 55.519 56.287 0.245 0.000 0.825 236 K CB 1.488 34.098 32.500 0.184 0.000 1.119 236 K HN 0.412 nan 8.250 nan 0.000 0.430 237 R N 3.477 123.857 120.500 -0.199 0.000 2.640 237 R HA 0.149 4.492 4.340 0.005 0.000 0.270 237 R C -0.351 175.728 176.300 -0.368 0.000 1.024 237 R CA 0.426 56.153 56.100 -0.622 0.000 1.085 237 R CB -0.039 29.968 30.300 -0.487 0.000 0.963 237 R HN 0.644 nan 8.270 nan 0.000 0.426 238 I N 0.328 120.667 120.570 -0.385 0.000 3.042 238 I HA 0.640 4.813 4.170 0.005 0.000 0.310 238 I C -2.408 173.615 176.117 -0.156 0.000 1.117 238 I CA -3.306 57.864 61.300 -0.217 0.000 1.003 238 I CB 2.501 40.392 38.000 -0.182 0.000 1.228 238 I HN 0.468 nan 8.210 nan 0.000 0.443 239 P HA 0.234 nan 4.420 nan 0.000 0.271 239 P C -1.675 175.661 177.300 0.061 0.000 1.226 239 P CA 0.500 63.579 63.100 -0.035 0.000 0.765 239 P CB -0.056 31.622 31.700 -0.037 0.000 0.835 240 Y N 1.198 121.442 120.300 -0.093 0.000 2.424 240 Y HA 0.397 4.949 4.550 0.003 0.000 0.323 240 Y C -1.460 174.402 175.900 -0.063 0.000 1.174 240 Y CA -0.284 57.783 58.100 -0.054 0.000 1.060 240 Y CB 1.372 39.827 38.460 -0.008 0.000 1.314 240 Y HN 0.226 nan 8.280 nan 0.000 0.439 241 T N 5.294 119.345 114.554 -0.838 0.000 2.848 241 T HA 0.740 5.093 4.350 0.005 0.000 0.285 241 T C -0.455 173.673 174.700 -0.954 0.000 0.995 241 T CA -0.200 61.499 62.100 -0.669 0.000 0.970 241 T CB 1.248 69.897 68.868 -0.365 0.000 0.976 241 T HN 0.893 nan 8.240 nan 0.000 0.441 242 A N 4.925 127.420 122.820 -0.541 0.000 2.561 242 A HA 0.421 4.744 4.320 0.005 0.000 0.234 242 A C -2.012 175.427 177.584 -0.241 0.000 1.055 242 A CA -0.642 51.228 52.037 -0.279 0.000 0.756 242 A CB -0.619 18.324 19.000 -0.095 0.000 0.986 242 A HN 0.535 nan 8.150 nan 0.000 0.505 243 P HA 0.409 nan 4.420 nan 0.000 0.271 243 P C -0.108 177.145 177.300 -0.080 0.000 1.218 243 P CA -0.112 62.922 63.100 -0.109 0.000 0.780 243 P CB 0.711 32.378 31.700 -0.056 0.000 0.901 244 I N 0.000 120.524 120.570 -0.077 0.000 2.984 244 I HA 0.000 4.173 4.170 0.005 0.000 0.288 244 I CA 0.000 61.261 61.300 -0.064 0.000 1.566 244 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 244 I HN 0.000 nan 8.210 nan 0.000 0.494