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 3jsk_1_C DATA FIRST_RESID 35 DATA SEQUENCE GLSKPLLELM PTLGTDAFTF SPIRESTVSR AMTRRYFADL DAHAETDIVI DATA SEQUENCE VGAGSCGLSA AYVLSTLRPD LRITIVEAGV APGGGAWLGG QLFSAMVMRK DATA SEQUENCE PADVFLDEVG VPYEDEGDYV VVKHAALFTS TVLSKVLQRP NVKLFNATTV DATA SEQUENCE EDLITRKHXX XXXXXXXXXX XXXXAKVRIA GVVTNWTLVS MHHDDQSXMD DATA SEQUENCE PNTINAPVII STTGHDGPFG AFSVKRLVSM KQMERLNGMR GLDMQSAEDA DATA SEQUENCE IVNNTREIVP GLIVGGMELS EIDGANRMGP TFGAMALSGV KAAHEAIRVF DATA SEQUENCE DLRKAQND 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.896 174.900 -0.007 0.000 0.946 35 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 36 L N 0.846 122.065 121.223 -0.008 0.000 2.475 36 L HA 0.471 4.811 4.340 0.000 0.000 0.253 36 L C 1.406 178.272 176.870 -0.006 0.000 1.198 36 L CA -0.512 54.324 54.840 -0.008 0.000 0.814 36 L CB 1.138 43.191 42.059 -0.010 0.000 1.134 36 L HN 0.747 nan 8.230 nan 0.000 0.478 37 S N -0.355 115.342 115.700 -0.005 0.000 2.601 37 S HA 0.185 4.655 4.470 0.000 0.000 0.271 37 S C 0.659 175.256 174.600 -0.004 0.000 1.305 37 S CA -0.775 57.423 58.200 -0.003 0.000 1.022 37 S CB 1.413 64.612 63.200 -0.001 0.000 0.940 37 S HN 0.549 nan 8.310 nan 0.000 0.525 38 K N 1.545 121.943 120.400 -0.003 0.000 2.020 38 K HA -0.087 4.234 4.320 0.000 0.000 0.212 38 K C -0.900 175.698 176.600 -0.003 0.000 1.050 38 K CA 1.762 58.047 56.287 -0.003 0.000 0.929 38 K CB -1.531 30.967 32.500 -0.002 0.000 0.714 38 K HN 0.489 nan 8.250 nan 0.000 0.443 39 P HA -0.205 nan 4.420 nan 0.000 0.216 39 P C 1.313 178.613 177.300 0.001 0.000 1.154 39 P CA 1.050 64.152 63.100 0.003 0.000 0.865 39 P CB 0.093 31.797 31.700 0.006 0.000 0.789 40 L N -1.374 119.847 121.223 -0.002 0.000 2.109 40 L HA -0.035 4.305 4.340 0.000 0.000 0.207 40 L C 2.128 178.988 176.870 -0.017 0.000 1.086 40 L CA 1.516 56.351 54.840 -0.009 0.000 0.760 40 L CB -1.183 40.871 42.059 -0.008 0.000 0.910 40 L HN -0.125 nan 8.230 nan 0.000 0.437 41 L N -0.834 120.381 121.223 -0.013 0.000 2.191 41 L HA -0.188 4.152 4.340 0.000 0.000 0.212 41 L C 2.275 179.135 176.870 -0.016 0.000 1.103 41 L CA 1.181 56.012 54.840 -0.016 0.000 0.769 41 L CB -0.374 41.678 42.059 -0.012 0.000 0.908 41 L HN 0.367 nan 8.230 nan 0.000 0.438 42 E N -0.480 119.713 120.200 -0.011 0.000 2.230 42 E HA -0.160 4.190 4.350 0.000 0.000 0.192 42 E C 1.972 178.566 176.600 -0.009 0.000 0.987 42 E CA 0.403 56.798 56.400 -0.008 0.000 0.841 42 E CB 0.151 29.849 29.700 -0.003 0.000 0.783 42 E HN 0.244 nan 8.360 nan 0.000 0.481 43 L N 0.518 121.733 121.223 -0.013 0.000 2.095 43 L HA -0.058 4.282 4.340 0.000 0.000 0.204 43 L C 2.029 178.864 176.870 -0.058 0.000 1.080 43 L CA 1.409 56.238 54.840 -0.018 0.000 0.759 43 L CB -0.188 41.863 42.059 -0.013 0.000 0.914 43 L HN 0.118 nan 8.230 nan 0.000 0.439 44 M N -0.098 119.463 119.600 -0.065 0.000 2.113 44 M HA -0.239 4.241 4.480 0.000 0.000 0.255 44 M C -0.201 176.048 176.300 -0.084 0.000 1.073 44 M CA 2.606 57.854 55.300 -0.087 0.000 1.091 44 M CB -1.763 30.800 32.600 -0.061 0.000 1.309 44 M HN 0.183 nan 8.290 nan 0.000 0.407 45 P HA -0.097 nan 4.420 nan 0.000 0.223 45 P C 1.027 178.305 177.300 -0.038 0.000 1.144 45 P CA 1.236 64.312 63.100 -0.040 0.000 0.783 45 P CB -0.229 31.457 31.700 -0.023 0.000 0.771 46 T N -0.503 114.027 114.554 -0.040 0.000 2.896 46 T HA 0.022 4.372 4.350 0.000 0.000 0.263 46 T C 0.793 175.462 174.700 -0.051 0.000 1.050 46 T CA 0.348 62.445 62.100 -0.005 0.000 1.140 46 T CB -0.627 68.276 68.868 0.059 0.000 0.877 46 T HN 0.050 nan 8.240 nan 0.000 0.457 47 L N 1.780 122.876 121.223 -0.211 0.000 2.584 47 L HA 0.348 4.688 4.340 0.000 0.000 0.272 47 L C 1.521 178.302 176.870 -0.149 0.000 1.195 47 L CA 0.372 55.004 54.840 -0.348 0.000 0.920 47 L CB -0.248 41.565 42.059 -0.410 0.000 1.173 47 L HN 0.481 nan 8.230 nan 0.000 0.489 48 G N 1.681 110.432 108.800 -0.082 0.000 2.163 48 G HA2 -0.216 3.744 3.960 0.000 0.000 0.213 48 G HA3 -0.216 3.744 3.960 0.000 0.000 0.213 48 G C 0.146 175.053 174.900 0.011 0.000 0.991 48 G CA 0.017 45.102 45.100 -0.024 0.000 0.653 48 G HN 0.849 nan 8.290 nan 0.000 0.518 49 T N -2.982 111.595 114.554 0.038 0.000 2.906 49 T HA 0.590 4.940 4.350 0.000 0.000 0.295 49 T C 0.592 175.335 174.700 0.071 0.000 1.061 49 T CA 0.232 62.358 62.100 0.044 0.000 1.000 49 T CB 1.990 70.877 68.868 0.031 0.000 1.103 49 T HN -0.156 nan 8.240 nan 0.000 0.486 50 D N 1.163 121.590 120.400 0.045 0.000 2.311 50 D HA -0.047 4.593 4.640 0.000 0.000 0.212 50 D C 2.040 178.358 176.300 0.029 0.000 0.972 50 D CA 1.251 55.273 54.000 0.036 0.000 0.887 50 D CB -0.360 40.451 40.800 0.018 0.000 0.915 50 D HN 0.778 nan 8.370 nan 0.000 0.497 51 A N 0.141 122.986 122.820 0.041 0.000 2.168 51 A HA -0.046 4.274 4.320 0.000 0.000 0.215 51 A C 0.746 178.356 177.584 0.043 0.000 1.152 51 A CA 0.032 52.087 52.037 0.030 0.000 0.716 51 A CB -0.399 18.621 19.000 0.034 0.000 0.794 51 A HN 0.170 nan 8.150 nan 0.000 0.465 52 F N 0.024 119.931 119.950 -0.071 0.000 2.420 52 F HA 0.584 5.111 4.527 0.000 0.000 0.342 52 F C -0.030 175.697 175.800 -0.122 0.000 1.113 52 F CA -0.011 57.918 58.000 -0.119 0.000 1.059 52 F CB 1.624 40.537 39.000 -0.145 0.000 1.128 52 F HN -0.110 nan 8.300 nan 0.000 0.475 53 T N 6.307 120.093 114.554 -1.280 0.000 3.159 53 T HA 0.409 4.759 4.350 0.000 0.000 0.343 53 T C -1.097 173.035 174.700 -0.946 0.000 1.364 53 T CA -0.469 61.092 62.100 -0.898 0.000 1.102 53 T CB 0.257 68.920 68.868 -0.342 0.000 1.263 53 T HN 0.366 nan 8.240 nan 0.000 0.477 54 F N 2.284 121.898 119.950 -0.560 0.000 2.406 54 F HA 0.489 5.016 4.527 0.000 0.000 0.327 54 F C 1.676 177.364 175.800 -0.187 0.000 1.153 54 F CA -0.060 57.761 58.000 -0.298 0.000 1.218 54 F CB 0.853 39.785 39.000 -0.114 0.000 1.215 54 F HN 0.460 nan 8.300 nan 0.000 0.570 55 S N 1.485 117.239 115.700 0.091 0.000 2.580 55 S HA 0.178 4.649 4.470 0.000 0.000 0.266 55 S C -2.125 172.500 174.600 0.040 0.000 1.354 55 S CA -0.930 57.290 58.200 0.033 0.000 1.008 55 S CB 0.009 63.231 63.200 0.036 0.000 0.898 55 S HN 0.293 nan 8.310 nan 0.000 0.555 56 P HA 0.498 nan 4.420 nan 0.000 0.270 56 P C -0.935 176.369 177.300 0.007 0.000 1.223 56 P CA -0.259 62.846 63.100 0.008 0.000 0.785 56 P CB 0.363 32.063 31.700 0.000 0.000 0.923 57 I N 0.204 120.773 120.570 -0.002 0.000 2.785 57 I HA 0.405 4.575 4.170 0.000 0.000 0.293 57 I C -1.422 174.688 176.117 -0.012 0.000 1.446 57 I CA -0.805 60.490 61.300 -0.009 0.000 1.028 57 I CB 2.135 40.123 38.000 -0.020 0.000 1.349 57 I HN 0.117 nan 8.210 nan 0.000 0.438 58 R N 4.251 124.744 120.500 -0.011 0.000 2.393 58 R HA 0.570 4.910 4.340 0.000 0.000 0.310 58 R C 0.584 176.875 176.300 -0.015 0.000 0.968 58 R CA -0.098 55.995 56.100 -0.011 0.000 0.867 58 R CB 1.279 31.575 30.300 -0.007 0.000 1.124 58 R HN 0.668 nan 8.270 nan 0.000 0.450 59 E N 1.206 121.395 120.200 -0.018 0.000 2.086 59 E HA -0.283 4.067 4.350 0.000 0.000 0.205 59 E C 1.362 177.952 176.600 -0.016 0.000 1.027 59 E CA 2.731 59.118 56.400 -0.022 0.000 0.830 59 E CB -0.153 29.533 29.700 -0.023 0.000 0.751 59 E HN 0.810 nan 8.360 nan 0.000 0.456 60 S N -0.414 115.279 115.700 -0.012 0.000 2.462 60 S HA -0.197 4.273 4.470 0.000 0.000 0.243 60 S C 1.889 176.488 174.600 -0.002 0.000 1.003 60 S CA 1.572 59.768 58.200 -0.007 0.000 0.970 60 S CB -0.664 62.533 63.200 -0.005 0.000 0.762 60 S HN 0.199 nan 8.310 nan 0.000 0.510 61 T N 1.740 116.292 114.554 -0.003 0.000 2.904 61 T HA 0.076 4.426 4.350 0.000 0.000 0.267 61 T C 1.832 176.533 174.700 0.003 0.000 1.059 61 T CA 1.060 63.161 62.100 0.002 0.000 1.137 61 T CB -0.319 68.549 68.868 0.001 0.000 0.879 61 T HN 0.344 nan 8.240 nan 0.000 0.467 62 V N 1.095 121.005 119.914 -0.006 0.000 2.379 62 V HA -0.119 4.001 4.120 0.000 0.000 0.245 62 V C 2.670 178.763 176.094 -0.001 0.000 1.044 62 V CA 1.680 63.975 62.300 -0.009 0.000 1.036 62 V CB -0.768 31.041 31.823 -0.024 0.000 0.664 62 V HN 0.467 nan 8.190 nan 0.000 0.453 63 S N 0.195 115.893 115.700 -0.004 0.000 2.363 63 S HA -0.264 4.206 4.470 0.000 0.000 0.218 63 S C 2.202 176.815 174.600 0.022 0.000 1.035 63 S CA 1.978 60.179 58.200 0.002 0.000 1.043 63 S CB -0.301 62.897 63.200 -0.003 0.000 0.986 63 S HN 0.527 nan 8.310 nan 0.000 0.423 64 R N 0.757 121.271 120.500 0.023 0.000 2.139 64 R HA -0.105 4.235 4.340 0.000 0.000 0.243 64 R C 2.527 178.859 176.300 0.053 0.000 1.145 64 R CA 1.315 57.437 56.100 0.038 0.000 0.976 64 R CB -0.614 29.703 30.300 0.027 0.000 0.866 64 R HN 0.535 nan 8.270 nan 0.000 0.449 65 A N 0.539 123.384 122.820 0.042 0.000 1.972 65 A HA -0.153 4.167 4.320 0.000 0.000 0.219 65 A C 2.053 179.677 177.584 0.067 0.000 1.169 65 A CA 1.383 53.449 52.037 0.048 0.000 0.635 65 A CB -0.246 18.772 19.000 0.030 0.000 0.810 65 A HN 0.206 nan 8.150 nan 0.000 0.446 66 M N -0.859 118.779 119.600 0.064 0.000 2.412 66 M HA -0.046 4.434 4.480 0.000 0.000 0.263 66 M C 2.415 178.806 176.300 0.151 0.000 1.122 66 M CA 1.607 56.959 55.300 0.086 0.000 1.179 66 M CB -0.596 32.025 32.600 0.036 0.000 1.335 66 M HN 0.557 nan 8.290 nan 0.000 0.465 67 T N -0.723 113.911 114.554 0.133 0.000 2.788 67 T HA -0.168 4.182 4.350 0.000 0.000 0.268 67 T C 1.874 176.730 174.700 0.260 0.000 1.044 67 T CA 1.358 63.575 62.100 0.196 0.000 1.139 67 T CB -0.457 68.487 68.868 0.127 0.000 0.867 67 T HN 0.305 nan 8.240 nan 0.000 0.454 68 R N 1.014 121.632 120.500 0.197 0.000 2.080 68 R HA -0.006 4.334 4.340 0.000 0.000 0.236 68 R C 2.927 179.389 176.300 0.270 0.000 1.137 68 R CA 1.420 57.656 56.100 0.225 0.000 0.943 68 R CB -0.139 30.249 30.300 0.146 0.000 0.846 68 R HN 0.405 nan 8.270 nan 0.000 0.431 69 R N -1.297 119.326 120.500 0.205 0.000 2.092 69 R HA -0.171 4.169 4.340 0.000 0.000 0.231 69 R C 2.174 178.589 176.300 0.192 0.000 1.119 69 R CA 1.511 57.710 56.100 0.166 0.000 0.970 69 R CB -0.407 29.972 30.300 0.131 0.000 0.864 69 R HN 0.313 nan 8.270 nan 0.000 0.440 70 Y N 0.611 121.002 120.300 0.152 0.000 2.200 70 Y HA -0.236 4.314 4.550 0.000 0.000 0.290 70 Y C 2.024 178.059 175.900 0.225 0.000 1.137 70 Y CA 1.386 59.600 58.100 0.190 0.000 1.163 70 Y CB -0.366 38.226 38.460 0.221 0.000 0.988 70 Y HN 0.030 nan 8.280 nan 0.000 0.518 71 F N 0.289 120.354 119.950 0.192 0.000 2.134 71 F HA -0.166 4.361 4.527 0.000 0.000 0.299 71 F C 2.228 178.060 175.800 0.053 0.000 1.097 71 F CA 1.664 59.730 58.000 0.111 0.000 1.264 71 F CB -0.728 38.342 39.000 0.116 0.000 1.001 71 F HN 0.008 nan 8.300 nan 0.000 0.479 72 A N 0.709 123.316 122.820 -0.356 0.000 1.892 72 A HA -0.247 4.073 4.320 0.000 0.000 0.218 72 A C 1.987 179.383 177.584 -0.313 0.000 1.188 72 A CA 2.190 53.957 52.037 -0.450 0.000 0.631 72 A CB -1.180 17.755 19.000 -0.109 0.000 0.822 72 A HN 0.538 nan 8.150 nan 0.000 0.447 73 D N -0.357 119.956 120.400 -0.145 0.000 2.084 73 D HA -0.125 4.515 4.640 0.000 0.000 0.194 73 D C 1.807 178.175 176.300 0.114 0.000 0.990 73 D CA 1.093 55.113 54.000 0.033 0.000 0.826 73 D CB -0.484 40.271 40.800 -0.075 0.000 0.971 73 D HN 0.261 nan 8.370 nan 0.000 0.453 74 L N 1.065 122.240 121.223 -0.081 0.000 2.079 74 L HA -0.166 4.174 4.340 0.000 0.000 0.210 74 L C 1.881 178.657 176.870 -0.157 0.000 1.081 74 L CA 1.570 56.332 54.840 -0.129 0.000 0.752 74 L CB -0.695 41.285 42.059 -0.132 0.000 0.896 74 L HN -0.036 nan 8.230 nan 0.000 0.433 75 D N -1.257 118.941 120.400 -0.337 0.000 2.137 75 D HA -0.087 4.553 4.640 0.000 0.000 0.202 75 D C 2.159 178.337 176.300 -0.203 0.000 0.970 75 D CA 1.167 54.970 54.000 -0.328 0.000 0.837 75 D CB 0.156 40.550 40.800 -0.676 0.000 0.981 75 D HN 0.230 nan 8.370 nan 0.000 0.475 76 A N -0.391 122.302 122.820 -0.212 0.000 1.898 76 A HA -0.151 4.169 4.320 0.000 0.000 0.216 76 A C 1.919 179.364 177.584 -0.231 0.000 1.181 76 A CA 1.232 53.139 52.037 -0.218 0.000 0.620 76 A CB -0.797 18.043 19.000 -0.267 0.000 0.819 76 A HN 0.425 nan 8.150 nan 0.000 0.442 77 H N -0.692 118.360 119.070 -0.030 0.000 2.539 77 H HA 0.273 4.829 4.556 0.000 0.000 0.267 77 H C 2.220 177.518 175.328 -0.049 0.000 0.982 77 H CA 0.614 56.668 56.048 0.011 0.000 1.146 77 H CB -0.061 29.800 29.762 0.165 0.000 1.382 77 H HN 0.557 nan 8.280 nan 0.000 0.577 78 A N 1.058 123.874 122.820 -0.005 0.000 1.978 78 A HA -0.165 4.156 4.320 0.000 0.000 0.220 78 A C 1.031 178.601 177.584 -0.023 0.000 1.170 78 A CA 1.234 53.244 52.037 -0.044 0.000 0.636 78 A CB 0.013 18.981 19.000 -0.053 0.000 0.810 78 A HN 0.251 nan 8.150 nan 0.000 0.448 79 E N -0.968 119.221 120.200 -0.018 0.000 2.220 79 E HA 0.520 4.870 4.350 0.000 0.000 0.256 79 E C -0.447 176.154 176.600 0.002 0.000 0.881 79 E CA -0.101 56.295 56.400 -0.007 0.000 0.766 79 E CB 1.194 30.884 29.700 -0.016 0.000 1.187 79 E HN 0.196 nan 8.360 nan 0.000 0.419 80 T N 1.832 116.412 114.554 0.043 0.000 2.831 80 T HA 0.334 4.684 4.350 0.000 0.000 0.287 80 T C -0.022 174.747 174.700 0.116 0.000 1.070 80 T CA -0.489 61.651 62.100 0.067 0.000 1.010 80 T CB 1.016 69.968 68.868 0.140 0.000 1.264 80 T HN 0.317 nan 8.240 nan 0.000 0.532 81 D N 0.341 120.817 120.400 0.127 0.000 2.232 81 D HA 0.273 4.913 4.640 0.000 0.000 0.220 81 D C 0.414 176.856 176.300 0.237 0.000 0.982 81 D CA 0.968 55.111 54.000 0.239 0.000 0.892 81 D CB 0.236 41.030 40.800 -0.011 0.000 1.040 81 D HN 0.465 nan 8.370 nan 0.000 0.463 82 I N 1.125 121.752 120.570 0.094 0.000 2.509 82 I HA 0.247 4.417 4.170 0.000 0.000 0.293 82 I C -0.730 175.438 176.117 0.086 0.000 1.020 82 I CA -0.769 60.585 61.300 0.091 0.000 1.088 82 I CB 2.974 40.985 38.000 0.018 0.000 1.267 82 I HN -0.312 nan 8.210 nan 0.000 0.430 83 V N 6.925 126.891 119.914 0.086 0.000 2.513 83 V HA 0.498 4.618 4.120 0.000 0.000 0.299 83 V C -0.147 175.986 176.094 0.065 0.000 1.035 83 V CA -0.503 61.842 62.300 0.075 0.000 0.889 83 V CB 2.232 34.094 31.823 0.065 0.000 0.988 83 V HN 0.457 nan 8.190 nan 0.000 0.440 84 I N 4.593 125.199 120.570 0.060 0.000 2.418 84 I HA 0.413 4.583 4.170 0.000 0.000 0.287 84 I C -0.704 175.447 176.117 0.055 0.000 1.008 84 I CA -0.769 60.566 61.300 0.058 0.000 1.104 84 I CB 2.063 40.096 38.000 0.055 0.000 1.264 84 I HN 0.248 nan 8.210 nan 0.000 0.438 85 V N 5.435 125.383 119.914 0.056 0.000 2.318 85 V HA 0.727 4.847 4.120 0.000 0.000 0.271 85 V C 0.444 176.571 176.094 0.054 0.000 1.030 85 V CA -0.370 61.958 62.300 0.047 0.000 0.844 85 V CB 0.720 32.571 31.823 0.046 0.000 1.015 85 V HN 1.058 nan 8.190 nan 0.000 0.460 86 G N 4.194 113.026 108.800 0.053 0.000 3.199 86 G HA2 0.225 4.185 3.960 0.000 0.000 0.680 86 G HA3 0.225 4.185 3.960 0.000 0.000 0.680 86 G C -0.057 174.881 174.900 0.062 0.000 1.197 86 G CA -0.345 44.789 45.100 0.057 0.000 1.143 86 G HN 1.311 nan 8.290 nan 0.000 0.492 87 A N 1.513 124.375 122.820 0.069 0.000 2.840 87 A HA 0.691 5.011 4.320 0.000 0.000 0.269 87 A C 1.498 179.119 177.584 0.062 0.000 1.439 87 A CA 1.133 53.212 52.037 0.069 0.000 1.083 87 A CB -0.323 18.724 19.000 0.078 0.000 1.019 87 A HN 1.965 nan 8.150 nan 0.000 0.607 88 G N -0.808 108.028 108.800 0.061 0.000 2.588 88 G HA2 0.351 4.311 3.960 0.000 0.000 0.281 88 G HA3 0.351 4.311 3.960 0.000 0.000 0.281 88 G C 1.281 176.227 174.900 0.076 0.000 1.236 88 G CA 0.350 45.484 45.100 0.057 0.000 0.969 88 G HN 0.740 nan 8.290 nan 0.000 0.504 89 S N -1.441 114.328 115.700 0.115 0.000 2.392 89 S HA -0.280 4.190 4.470 0.000 0.000 0.232 89 S C 2.338 177.045 174.600 0.178 0.000 1.041 89 S CA 1.776 60.103 58.200 0.210 0.000 1.026 89 S CB -1.058 62.312 63.200 0.283 0.000 0.845 89 S HN 0.639 nan 8.310 nan 0.000 0.465 90 C N 2.108 121.473 119.300 0.110 0.000 2.473 90 C HA 0.187 4.647 4.460 0.000 0.000 0.279 90 C C 3.122 178.150 174.990 0.064 0.000 1.250 90 C CA 0.824 59.879 59.018 0.062 0.000 1.713 90 C CB -1.787 25.976 27.740 0.039 0.000 2.066 90 C HN 0.689 nan 8.230 nan 0.000 0.474 91 G N 0.459 109.300 108.800 0.068 0.000 2.476 91 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 91 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 91 G C 1.644 176.594 174.900 0.083 0.000 1.164 91 G CA 1.147 46.288 45.100 0.068 0.000 0.768 91 G HN 0.605 nan 8.290 nan 0.000 0.560 92 L N 0.623 121.902 121.223 0.093 0.000 2.012 92 L HA -0.120 4.220 4.340 0.000 0.000 0.210 92 L C 3.246 180.218 176.870 0.171 0.000 1.073 92 L CA 1.443 56.345 54.840 0.104 0.000 0.748 92 L CB -0.428 41.669 42.059 0.064 0.000 0.891 92 L HN 0.213 nan 8.230 nan 0.000 0.431 93 S N -0.160 115.654 115.700 0.191 0.000 2.383 93 S HA -0.190 4.280 4.470 0.000 0.000 0.229 93 S C 2.133 176.850 174.600 0.195 0.000 1.030 93 S CA 1.213 59.554 58.200 0.236 0.000 1.002 93 S CB -0.296 62.870 63.200 -0.056 0.000 0.829 93 S HN 0.520 nan 8.310 nan 0.000 0.467 94 A N 1.650 124.534 122.820 0.107 0.000 1.873 94 A HA 0.144 4.464 4.320 0.000 0.000 0.215 94 A C 2.388 180.041 177.584 0.115 0.000 1.186 94 A CA 1.649 53.742 52.037 0.092 0.000 0.616 94 A CB -1.153 17.884 19.000 0.062 0.000 0.823 94 A HN 0.513 nan 8.150 nan 0.000 0.442 95 A N -1.309 121.581 122.820 0.116 0.000 1.908 95 A HA -0.136 4.184 4.320 0.000 0.000 0.218 95 A C 2.135 179.779 177.584 0.100 0.000 1.181 95 A CA 1.765 53.855 52.037 0.089 0.000 0.627 95 A CB -0.909 18.139 19.000 0.079 0.000 0.818 95 A HN 0.761 nan 8.150 nan 0.000 0.445 96 Y N 0.846 121.194 120.300 0.080 0.000 2.070 96 Y HA -0.244 4.306 4.550 0.000 0.000 0.280 96 Y C 2.372 178.331 175.900 0.097 0.000 1.148 96 Y CA 2.383 60.537 58.100 0.090 0.000 1.125 96 Y CB -0.544 38.009 38.460 0.155 0.000 0.975 96 Y HN 0.062 nan 8.280 nan 0.000 0.492 97 V N 0.189 120.245 119.914 0.236 0.000 2.343 97 V HA -0.289 3.831 4.120 0.000 0.000 0.247 97 V C 2.341 178.434 176.094 -0.003 0.000 1.051 97 V CA 1.806 64.191 62.300 0.142 0.000 1.036 97 V CB -0.993 30.985 31.823 0.258 0.000 0.654 97 V HN 0.484 nan 8.190 nan 0.000 0.451 98 L N 1.179 122.408 121.223 0.009 0.000 2.027 98 L HA -0.120 4.220 4.340 0.000 0.000 0.206 98 L C 2.685 179.507 176.870 -0.078 0.000 1.074 98 L CA 2.445 57.270 54.840 -0.025 0.000 0.745 98 L CB -0.682 41.372 42.059 -0.008 0.000 0.898 98 L HN 0.504 nan 8.230 nan 0.000 0.433 99 S N -3.101 112.538 115.700 -0.101 0.000 2.453 99 S HA -0.117 4.353 4.470 0.000 0.000 0.231 99 S C 1.747 176.250 174.600 -0.161 0.000 1.005 99 S CA 1.216 59.344 58.200 -0.119 0.000 0.949 99 S CB -0.847 62.291 63.200 -0.105 0.000 0.774 99 S HN 0.493 nan 8.310 nan 0.000 0.510 100 T N 2.853 117.266 114.554 -0.235 0.000 2.809 100 T HA 0.232 4.582 4.350 0.000 0.000 0.260 100 T C 1.696 176.318 174.700 -0.129 0.000 1.039 100 T CA 1.102 63.056 62.100 -0.243 0.000 1.141 100 T CB -0.402 68.226 68.868 -0.399 0.000 0.869 100 T HN 0.291 nan 8.240 nan 0.000 0.437 101 L N 0.123 121.290 121.223 -0.093 0.000 2.156 101 L HA 0.060 4.400 4.340 0.000 0.000 0.208 101 L C 1.036 177.871 176.870 -0.060 0.000 1.095 101 L CA 0.861 55.672 54.840 -0.049 0.000 0.770 101 L CB -0.055 41.997 42.059 -0.012 0.000 0.914 101 L HN -0.011 nan 8.230 nan 0.000 0.439 102 R N -0.576 119.873 120.500 -0.084 0.000 2.651 102 R HA 0.242 4.582 4.340 0.000 0.000 0.282 102 R C -2.075 174.162 176.300 -0.104 0.000 1.565 102 R CA -1.759 54.280 56.100 -0.101 0.000 1.661 102 R CB 0.266 30.480 30.300 -0.143 0.000 1.189 102 R HN -0.025 nan 8.270 nan 0.000 0.621 103 P HA -0.128 nan 4.420 nan 0.000 0.225 103 P C 0.802 178.059 177.300 -0.072 0.000 1.148 103 P CA 1.000 64.055 63.100 -0.075 0.000 0.779 103 P CB 0.303 31.966 31.700 -0.061 0.000 0.780 104 D N -1.061 119.292 120.400 -0.079 0.000 2.317 104 D HA -0.068 4.572 4.640 0.000 0.000 0.211 104 D C 0.554 176.794 176.300 -0.101 0.000 0.966 104 D CA 0.494 54.450 54.000 -0.074 0.000 0.876 104 D CB -0.289 40.474 40.800 -0.062 0.000 0.927 104 D HN 0.202 nan 8.370 nan 0.000 0.519 105 L N 0.731 121.867 121.223 -0.145 0.000 2.325 105 L HA 0.355 4.695 4.340 0.000 0.000 0.279 105 L C 0.658 177.456 176.870 -0.119 0.000 1.054 105 L CA -0.955 53.767 54.840 -0.196 0.000 0.804 105 L CB 1.744 43.600 42.059 -0.338 0.000 1.200 105 L HN -0.175 nan 8.230 nan 0.000 0.436 106 R N 3.482 123.928 120.500 -0.090 0.000 2.202 106 R HA 0.468 4.808 4.340 0.000 0.000 0.334 106 R C -0.985 175.336 176.300 0.036 0.000 1.036 106 R CA -0.338 55.745 56.100 -0.028 0.000 0.878 106 R CB 0.401 30.660 30.300 -0.069 0.000 1.067 106 R HN 0.560 nan 8.270 nan 0.000 0.457 107 I N 4.473 125.085 120.570 0.070 0.000 2.312 107 I HA 0.187 4.357 4.170 0.000 0.000 0.290 107 I C -0.266 175.918 176.117 0.111 0.000 1.008 107 I CA -0.560 60.781 61.300 0.068 0.000 1.226 107 I CB 2.030 40.038 38.000 0.015 0.000 1.371 107 I HN 0.577 nan 8.210 nan 0.000 0.468 108 T N 7.355 121.979 114.554 0.117 0.000 2.801 108 T HA 0.496 4.846 4.350 0.000 0.000 0.306 108 T C 0.100 174.836 174.700 0.061 0.000 1.020 108 T CA -0.293 61.848 62.100 0.069 0.000 0.948 108 T CB 0.300 69.271 68.868 0.173 0.000 0.962 108 T HN 0.283 nan 8.240 nan 0.000 0.465 109 I N 3.500 124.085 120.570 0.025 0.000 2.312 109 I HA 0.296 4.466 4.170 0.000 0.000 0.291 109 I C -0.187 175.992 176.117 0.104 0.000 1.031 109 I CA -0.759 60.571 61.300 0.050 0.000 1.293 109 I CB 1.087 39.101 38.000 0.023 0.000 1.403 109 I HN 0.246 nan 8.210 nan 0.000 0.484 110 V N 5.810 125.781 119.914 0.094 0.000 2.334 110 V HA 0.300 4.420 4.120 0.000 0.000 0.281 110 V C -0.147 175.991 176.094 0.072 0.000 1.016 110 V CA -0.523 61.836 62.300 0.098 0.000 0.832 110 V CB 1.327 33.165 31.823 0.025 0.000 0.999 110 V HN 0.689 nan 8.190 nan 0.000 0.439 111 E N 4.343 124.602 120.200 0.098 0.000 2.176 111 E HA 0.712 5.062 4.350 0.000 0.000 0.267 111 E C 0.659 177.313 176.600 0.090 0.000 0.893 111 E CA 0.037 56.489 56.400 0.087 0.000 0.761 111 E CB 1.911 31.671 29.700 0.100 0.000 1.133 111 E HN 0.556 nan 8.360 nan 0.000 0.409 112 A N 4.058 126.916 122.820 0.064 0.000 1.851 112 A HA 0.077 4.397 4.320 0.000 0.000 0.216 112 A C 1.363 178.997 177.584 0.084 0.000 1.195 112 A CA 1.466 53.539 52.037 0.060 0.000 0.622 112 A CB -1.356 17.665 19.000 0.036 0.000 0.831 112 A HN 0.670 nan 8.150 nan 0.000 0.444 113 G N -1.775 107.076 108.800 0.086 0.000 2.594 113 G HA2 0.353 4.313 3.960 0.000 0.000 0.243 113 G HA3 0.353 4.313 3.960 0.000 0.000 0.243 113 G C 0.846 175.803 174.900 0.096 0.000 1.229 113 G CA 0.103 45.255 45.100 0.088 0.000 0.843 113 G HN 0.234 nan 8.290 nan 0.000 0.578 114 V N 1.722 121.681 119.914 0.075 0.000 2.307 114 V HA -0.007 4.113 4.120 0.000 0.000 0.245 114 V C 2.101 178.238 176.094 0.071 0.000 1.045 114 V CA 1.942 64.281 62.300 0.065 0.000 1.024 114 V CB -0.900 30.940 31.823 0.028 0.000 0.651 114 V HN 0.849 nan 8.190 nan 0.000 0.449 115 A N 2.289 125.149 122.820 0.066 0.000 2.362 115 A HA 0.561 4.881 4.320 0.000 0.000 0.276 115 A C -1.981 175.727 177.584 0.206 0.000 1.153 115 A CA -1.063 51.027 52.037 0.088 0.000 0.813 115 A CB -0.047 18.947 19.000 -0.009 0.000 1.081 115 A HN 0.331 nan 8.150 nan 0.000 0.507 116 P HA 0.578 nan 4.420 nan 0.000 0.281 116 P C 0.628 178.189 177.300 0.436 0.000 1.281 116 P CA 0.614 63.877 63.100 0.272 0.000 0.811 116 P CB 1.420 33.233 31.700 0.189 0.000 1.154 117 G N -2.071 106.847 108.800 0.197 0.000 2.255 117 G HA2 0.036 3.996 3.960 0.000 0.000 0.196 117 G HA3 0.036 3.996 3.960 0.000 0.000 0.196 117 G C 0.672 175.529 174.900 -0.071 0.000 0.998 117 G CA 0.315 45.368 45.100 -0.078 0.000 0.656 117 G HN 0.911 nan 8.290 nan 0.000 0.490 118 G N -0.042 108.826 108.800 0.113 0.000 2.634 118 G HA2 0.129 4.089 3.960 0.000 0.000 0.309 118 G HA3 0.129 4.089 3.960 0.000 0.000 0.309 118 G C 1.430 176.411 174.900 0.136 0.000 1.265 118 G CA 1.752 46.916 45.100 0.108 0.000 0.998 118 G HN 1.899 nan 8.290 nan 0.000 0.551 119 G N 0.070 108.942 108.800 0.119 0.000 3.314 119 G HA2 0.544 4.504 3.960 0.000 0.000 0.238 119 G HA3 0.544 4.504 3.960 0.000 0.000 0.238 119 G C 1.137 176.178 174.900 0.235 0.000 1.184 119 G CA 1.312 46.517 45.100 0.174 0.000 0.806 119 G HN 1.687 nan 8.290 nan 0.000 0.536 120 A N -0.510 122.339 122.820 0.048 0.000 2.302 120 A HA 0.301 4.621 4.320 0.000 0.000 0.219 120 A C 1.401 178.812 177.584 -0.288 0.000 1.243 120 A CA -0.295 51.666 52.037 -0.125 0.000 0.856 120 A CB -0.384 18.489 19.000 -0.210 0.000 0.893 120 A HN 0.553 nan 8.150 nan 0.000 0.491 121 W N -0.589 120.789 121.300 0.129 0.000 2.863 121 W HA 0.414 5.074 4.660 0.000 0.000 0.258 121 W C 0.406 177.042 176.519 0.196 0.000 1.298 121 W CA -0.123 57.302 57.345 0.133 0.000 1.451 121 W CB 0.198 29.721 29.460 0.106 0.000 1.107 121 W HN 0.095 nan 8.180 nan 0.000 0.641 122 L N -1.788 119.635 121.223 0.334 0.000 2.277 122 L HA 0.736 5.076 4.340 0.000 0.000 0.254 122 L C 0.923 177.925 176.870 0.220 0.000 1.044 122 L CA -0.783 54.207 54.840 0.249 0.000 0.842 122 L CB 1.033 43.218 42.059 0.210 0.000 1.422 122 L HN -0.193 nan 8.230 nan 0.000 0.422 123 G N -0.954 107.950 108.800 0.172 0.000 3.227 123 G HA2 0.526 4.486 3.960 0.000 0.000 0.171 123 G HA3 0.526 4.486 3.960 0.000 0.000 0.171 123 G C -0.344 174.661 174.900 0.174 0.000 1.463 123 G CA -0.022 45.217 45.100 0.231 0.000 1.016 123 G HN 0.711 nan 8.290 nan 0.000 0.594 124 G N -1.456 107.425 108.800 0.136 0.000 2.371 124 G HA2 0.451 4.411 3.960 0.000 0.000 0.326 124 G HA3 0.451 4.411 3.960 0.000 0.000 0.326 124 G C 0.137 174.944 174.900 -0.155 0.000 1.127 124 G CA 0.064 45.184 45.100 0.033 0.000 0.885 124 G HN 0.743 nan 8.290 nan 0.000 0.477 125 Q N 0.757 120.412 119.800 -0.242 0.000 2.453 125 Q HA -0.186 4.154 4.340 0.000 0.000 0.294 125 Q C 0.723 176.291 176.000 -0.720 0.000 1.295 125 Q CA 0.641 56.156 55.803 -0.480 0.000 0.853 125 Q CB -1.097 27.276 28.738 -0.608 0.000 1.193 125 Q HN 0.847 nan 8.270 nan 0.000 0.461 126 L N -3.382 117.640 121.223 -0.335 0.000 4.937 126 L HA -0.292 4.048 4.340 0.000 0.000 0.422 126 L C 0.090 176.918 176.870 -0.070 0.000 1.059 126 L CA 0.794 55.525 54.840 -0.182 0.000 1.111 126 L CB -1.706 40.255 42.059 -0.165 0.000 2.033 126 L HN 0.241 nan 8.230 nan 0.000 0.708 127 F N -0.230 119.735 119.950 0.026 0.000 2.368 127 F HA 0.308 4.835 4.527 0.000 0.000 0.308 127 F C 1.863 177.629 175.800 -0.057 0.000 1.198 127 F CA 0.150 58.146 58.000 -0.007 0.000 1.130 127 F CB 0.506 39.503 39.000 -0.004 0.000 1.300 127 F HN -0.226 nan 8.300 nan 0.000 0.537 128 S N -0.113 115.632 115.700 0.075 0.000 2.398 128 S HA 0.208 4.678 4.470 0.000 0.000 0.220 128 S C 0.803 175.285 174.600 -0.196 0.000 1.046 128 S CA 0.279 58.308 58.200 -0.285 0.000 0.953 128 S CB -0.412 62.483 63.200 -0.508 0.000 0.856 128 S HN 0.681 nan 8.310 nan 0.000 0.506 129 A N 2.619 125.407 122.820 -0.054 0.000 2.591 129 A HA 0.123 4.443 4.320 0.000 0.000 0.244 129 A C 0.049 177.664 177.584 0.050 0.000 1.031 129 A CA 0.539 52.582 52.037 0.011 0.000 0.767 129 A CB -0.531 18.495 19.000 0.043 0.000 0.942 129 A HN 0.553 nan 8.150 nan 0.000 0.514 130 M N 4.904 124.522 119.600 0.031 0.000 2.061 130 M HA 0.457 4.937 4.480 0.000 0.000 0.346 130 M C -1.317 175.031 176.300 0.079 0.000 1.112 130 M CA -0.401 54.906 55.300 0.010 0.000 1.021 130 M CB 0.658 33.128 32.600 -0.216 0.000 1.530 130 M HN 0.374 nan 8.290 nan 0.000 0.437 131 V N 7.034 127.043 119.914 0.159 0.000 2.432 131 V HA 0.439 4.559 4.120 0.000 0.000 0.275 131 V C 0.017 176.185 176.094 0.122 0.000 1.043 131 V CA -0.168 62.211 62.300 0.132 0.000 0.925 131 V CB 1.482 33.329 31.823 0.039 0.000 0.985 131 V HN 0.907 nan 8.190 nan 0.000 0.466 132 M N 5.208 124.864 119.600 0.095 0.000 2.197 132 M HA 0.502 4.982 4.480 0.000 0.000 0.301 132 M C -0.369 175.965 176.300 0.056 0.000 0.987 132 M CA -0.548 54.774 55.300 0.037 0.000 0.921 132 M CB 2.386 34.958 32.600 -0.047 0.000 1.569 132 M HN 0.553 nan 8.290 nan 0.000 0.431 133 R N 2.089 122.615 120.500 0.043 0.000 2.490 133 R HA 0.295 4.635 4.340 0.000 0.000 0.280 133 R C -0.212 176.097 176.300 0.015 0.000 1.077 133 R CA -0.225 55.912 56.100 0.062 0.000 1.065 133 R CB 0.949 31.265 30.300 0.028 0.000 1.003 133 R HN 0.507 nan 8.270 nan 0.000 0.470 134 K N 3.056 123.465 120.400 0.015 0.000 2.319 134 K HA 0.046 4.366 4.320 0.000 0.000 0.265 134 K C -1.396 175.202 176.600 -0.003 0.000 1.000 134 K CA -1.020 55.259 56.287 -0.014 0.000 0.943 134 K CB 0.454 32.945 32.500 -0.016 0.000 0.950 134 K HN 0.441 nan 8.250 nan 0.000 0.485 135 P HA 0.068 nan 4.420 nan 0.000 0.255 135 P C 0.224 177.523 177.300 -0.001 0.000 1.427 135 P CA 0.172 63.269 63.100 -0.005 0.000 0.863 135 P CB 0.222 31.926 31.700 0.006 0.000 1.444 136 A N 1.803 124.617 122.820 -0.011 0.000 2.131 136 A HA -0.191 4.129 4.320 0.000 0.000 0.220 136 A C 1.910 179.500 177.584 0.010 0.000 1.158 136 A CA 1.652 53.697 52.037 0.013 0.000 0.665 136 A CB -0.891 18.102 19.000 -0.011 0.000 0.795 136 A HN 0.346 nan 8.150 nan 0.000 0.460 137 D N 0.179 120.517 120.400 -0.103 0.000 2.263 137 D HA -0.120 4.520 4.640 0.000 0.000 0.208 137 D C 1.671 177.961 176.300 -0.015 0.000 0.971 137 D CA 1.356 55.215 54.000 -0.236 0.000 0.867 137 D CB -0.789 39.766 40.800 -0.409 0.000 0.929 137 D HN 0.284 nan 8.370 nan 0.000 0.492 138 V N 0.436 120.379 119.914 0.049 0.000 2.343 138 V HA -0.223 3.897 4.120 0.000 0.000 0.247 138 V C 2.268 178.443 176.094 0.135 0.000 1.051 138 V CA 1.428 63.785 62.300 0.094 0.000 1.036 138 V CB -0.824 31.054 31.823 0.093 0.000 0.654 138 V HN 0.067 nan 8.190 nan 0.000 0.451 139 F N 0.356 120.320 119.950 0.023 0.000 2.113 139 F HA -0.118 4.409 4.527 0.000 0.000 0.297 139 F C 2.069 177.900 175.800 0.052 0.000 1.103 139 F CA 1.422 59.445 58.000 0.038 0.000 1.248 139 F CB -0.371 38.657 39.000 0.047 0.000 0.999 139 F HN 0.009 nan 8.300 nan 0.000 0.475 140 L N -0.059 121.189 121.223 0.042 0.000 2.043 140 L HA -0.284 4.056 4.340 0.000 0.000 0.212 140 L C 2.218 179.093 176.870 0.008 0.000 1.075 140 L CA 1.680 56.545 54.840 0.042 0.000 0.752 140 L CB -0.908 41.244 42.059 0.155 0.000 0.891 140 L HN 0.103 nan 8.230 nan 0.000 0.432 141 D N -0.361 120.088 120.400 0.081 0.000 2.117 141 D HA -0.223 4.417 4.640 0.000 0.000 0.197 141 D C 2.010 178.272 176.300 -0.063 0.000 0.987 141 D CA 1.300 55.333 54.000 0.054 0.000 0.829 141 D CB -0.106 40.748 40.800 0.090 0.000 0.961 141 D HN 0.304 nan 8.370 nan 0.000 0.460 142 E N 0.883 121.006 120.200 -0.129 0.000 2.097 142 E HA -0.165 4.185 4.350 0.000 0.000 0.196 142 E C 1.813 178.221 176.600 -0.320 0.000 1.000 142 E CA 1.496 57.791 56.400 -0.176 0.000 0.804 142 E CB -0.075 29.513 29.700 -0.187 0.000 0.740 142 E HN 0.257 nan 8.360 nan 0.000 0.454 143 V N -2.832 116.735 119.914 -0.579 0.000 3.649 143 V HA 0.415 4.535 4.120 0.000 0.000 0.275 143 V C 1.221 177.120 176.094 -0.325 0.000 1.281 143 V CA 0.317 62.231 62.300 -0.643 0.000 1.143 143 V CB -0.565 30.675 31.823 -0.971 0.000 0.892 143 V HN 0.350 nan 8.190 nan 0.000 0.441 144 G N 0.467 109.149 108.800 -0.196 0.000 2.324 144 G HA2 -0.167 3.793 3.960 0.000 0.000 0.292 144 G HA3 -0.167 3.793 3.960 0.000 0.000 0.292 144 G C -0.218 174.633 174.900 -0.081 0.000 1.079 144 G CA 0.256 45.291 45.100 -0.108 0.000 1.026 144 G HN 0.912 nan 8.290 nan 0.000 0.506 145 V N 2.597 122.494 119.914 -0.028 0.000 2.350 145 V HA 0.459 4.579 4.120 0.000 0.000 0.285 145 V C -1.005 175.154 176.094 0.108 0.000 1.014 145 V CA -1.410 60.918 62.300 0.046 0.000 0.831 145 V CB 1.870 33.770 31.823 0.129 0.000 1.000 145 V HN 0.389 nan 8.190 nan 0.000 0.433 146 P HA 0.202 nan 4.420 nan 0.000 0.270 146 P C -1.383 175.946 177.300 0.049 0.000 1.227 146 P CA 0.336 63.382 63.100 -0.090 0.000 0.788 146 P CB 0.623 32.278 31.700 -0.075 0.000 0.926 147 Y N -3.602 116.705 120.300 0.012 0.000 2.741 147 Y HA 0.490 5.040 4.550 0.000 0.000 0.339 147 Y C -1.318 174.582 175.900 0.000 0.000 1.226 147 Y CA -1.277 56.832 58.100 0.016 0.000 1.072 147 Y CB 0.461 38.933 38.460 0.019 0.000 1.331 147 Y HN 0.280 nan 8.280 nan 0.000 0.453 148 E N 1.489 121.852 120.200 0.271 0.000 2.113 148 E HA 0.168 4.518 4.350 0.000 0.000 0.273 148 E C -1.464 175.236 176.600 0.166 0.000 0.924 148 E CA -0.950 55.536 56.400 0.144 0.000 0.764 148 E CB 1.495 31.239 29.700 0.074 0.000 1.104 148 E HN 0.473 nan 8.360 nan 0.000 0.406 149 D N 3.165 123.652 120.400 0.145 0.000 2.358 149 D HA -0.022 4.618 4.640 0.000 0.000 0.258 149 D C 0.163 176.396 176.300 -0.112 0.000 1.223 149 D CA 0.317 54.350 54.000 0.056 0.000 0.886 149 D CB 0.762 41.614 40.800 0.085 0.000 1.120 149 D HN 0.360 nan 8.370 nan 0.000 0.482 150 E N 2.196 122.199 120.200 -0.329 0.000 2.498 150 E HA 0.204 4.554 4.350 0.000 0.000 0.203 150 E C 1.084 177.424 176.600 -0.433 0.000 1.013 150 E CA 0.150 56.254 56.400 -0.493 0.000 0.927 150 E CB 1.061 30.125 29.700 -1.060 0.000 1.012 150 E HN 0.786 nan 8.360 nan 0.000 0.482 151 G N 1.494 110.114 108.800 -0.299 0.000 1.920 151 G HA2 -0.212 3.748 3.960 0.000 0.000 0.210 151 G HA3 -0.212 3.748 3.960 0.000 0.000 0.210 151 G C 0.384 175.219 174.900 -0.108 0.000 1.302 151 G CA 0.034 45.041 45.100 -0.154 0.000 1.333 151 G HN 0.145 nan 8.290 nan 0.000 0.452 152 D N 0.675 121.054 120.400 -0.035 0.000 2.323 152 D HA 0.242 4.882 4.640 0.000 0.000 0.209 152 D C 0.814 177.172 176.300 0.097 0.000 0.973 152 D CA 1.607 55.638 54.000 0.053 0.000 0.874 152 D CB 0.266 41.137 40.800 0.117 0.000 0.930 152 D HN 0.577 nan 8.370 nan 0.000 0.521 153 Y N -0.852 119.434 120.300 -0.023 0.000 2.638 153 Y HA 0.560 5.110 4.550 0.000 0.000 0.339 153 Y C -0.624 175.249 175.900 -0.044 0.000 1.084 153 Y CA -1.632 56.443 58.100 -0.042 0.000 1.068 153 Y CB 1.028 39.472 38.460 -0.027 0.000 1.294 153 Y HN -0.235 nan 8.280 nan 0.000 0.480 154 V N -0.880 119.025 119.914 -0.014 0.000 3.040 154 V HA 0.915 5.035 4.120 0.000 0.000 0.312 154 V C -1.547 174.616 176.094 0.115 0.000 1.115 154 V CA -1.194 61.052 62.300 -0.090 0.000 0.998 154 V CB 1.490 33.113 31.823 -0.333 0.000 1.042 154 V HN 0.828 nan 8.190 nan 0.000 0.433 155 V N 2.385 122.384 119.914 0.141 0.000 2.531 155 V HA 0.506 4.626 4.120 0.000 0.000 0.301 155 V C -0.167 176.025 176.094 0.164 0.000 1.034 155 V CA -0.556 61.846 62.300 0.170 0.000 0.865 155 V CB 1.683 33.618 31.823 0.186 0.000 0.995 155 V HN 0.816 nan 8.190 nan 0.000 0.424 156 V N 4.790 124.781 119.914 0.128 0.000 2.432 156 V HA 0.227 4.347 4.120 0.000 0.000 0.275 156 V C 1.581 177.744 176.094 0.114 0.000 1.043 156 V CA -0.299 62.084 62.300 0.138 0.000 0.925 156 V CB 1.187 33.078 31.823 0.113 0.000 0.985 156 V HN 0.953 nan 8.190 nan 0.000 0.466 157 K N 2.404 122.876 120.400 0.120 0.000 2.117 157 K HA -0.236 4.084 4.320 0.000 0.000 0.215 157 K C 0.632 177.317 176.600 0.142 0.000 1.053 157 K CA 1.890 58.245 56.287 0.115 0.000 0.935 157 K CB 0.001 32.569 32.500 0.113 0.000 0.719 157 K HN 0.781 nan 8.250 nan 0.000 0.460 158 H N -2.988 116.121 119.070 0.067 0.000 2.954 158 H HA 0.282 4.838 4.556 0.000 0.000 0.361 158 H C -0.046 175.309 175.328 0.045 0.000 1.122 158 H CA 0.171 56.261 56.048 0.071 0.000 1.217 158 H CB 2.116 31.931 29.762 0.088 0.000 1.776 158 H HN 0.065 nan 8.280 nan 0.000 0.533 159 A N 3.850 126.823 122.820 0.255 0.000 1.940 159 A HA -0.147 4.173 4.320 0.000 0.000 0.219 159 A C 2.295 179.990 177.584 0.185 0.000 1.176 159 A CA 2.147 54.224 52.037 0.066 0.000 0.631 159 A CB -0.865 18.097 19.000 -0.063 0.000 0.814 159 A HN 0.766 nan 8.150 nan 0.000 0.446 160 A N -0.528 122.577 122.820 0.475 0.000 1.940 160 A HA -0.108 4.212 4.320 0.000 0.000 0.219 160 A C 2.102 179.752 177.584 0.110 0.000 1.176 160 A CA 1.821 54.001 52.037 0.238 0.000 0.631 160 A CB -0.617 18.375 19.000 -0.013 0.000 0.814 160 A HN 0.760 nan 8.150 nan 0.000 0.446 161 L N -1.463 119.827 121.223 0.112 0.000 2.079 161 L HA -0.126 4.214 4.340 0.000 0.000 0.210 161 L C 2.140 179.044 176.870 0.058 0.000 1.081 161 L CA 2.324 57.212 54.840 0.080 0.000 0.752 161 L CB -0.760 41.366 42.059 0.111 0.000 0.896 161 L HN 0.473 nan 8.230 nan 0.000 0.433 162 F N -0.263 119.643 119.950 -0.074 0.000 2.074 162 F HA -0.168 4.359 4.527 0.000 0.000 0.293 162 F C 2.303 178.006 175.800 -0.163 0.000 1.116 162 F CA 2.123 60.052 58.000 -0.119 0.000 1.212 162 F CB -0.822 38.082 39.000 -0.160 0.000 0.998 162 F HN 0.039 nan 8.300 nan 0.000 0.471 163 T N 0.218 114.641 114.554 -0.219 0.000 2.665 163 T HA -0.238 4.112 4.350 0.000 0.000 0.268 163 T C 2.216 176.702 174.700 -0.357 0.000 1.035 163 T CA 2.068 63.899 62.100 -0.449 0.000 1.151 163 T CB -0.815 67.538 68.868 -0.859 0.000 0.862 163 T HN 0.499 nan 8.240 nan 0.000 0.438 164 S N 1.093 116.694 115.700 -0.165 0.000 2.383 164 S HA -0.119 4.351 4.470 0.000 0.000 0.227 164 S C 2.164 176.717 174.600 -0.079 0.000 1.026 164 S CA 1.410 59.617 58.200 0.011 0.000 0.981 164 S CB -1.019 62.261 63.200 0.135 0.000 0.818 164 S HN 0.464 nan 8.310 nan 0.000 0.472 165 T N 2.538 116.994 114.554 -0.162 0.000 2.701 165 T HA -0.008 4.342 4.350 0.000 0.000 0.263 165 T C 1.962 176.516 174.700 -0.243 0.000 1.040 165 T CA 1.469 63.459 62.100 -0.184 0.000 1.147 165 T CB -0.671 68.070 68.868 -0.212 0.000 0.865 165 T HN 0.265 nan 8.240 nan 0.000 0.426 166 V N 1.486 121.145 119.914 -0.424 0.000 2.332 166 V HA -0.127 3.993 4.120 0.000 0.000 0.248 166 V C 2.459 178.459 176.094 -0.156 0.000 1.055 166 V CA 1.304 63.371 62.300 -0.389 0.000 1.038 166 V CB -0.698 30.756 31.823 -0.614 0.000 0.651 166 V HN 0.278 nan 8.190 nan 0.000 0.450 167 L N 0.164 121.301 121.223 -0.143 0.000 2.012 167 L HA -0.164 4.176 4.340 0.000 0.000 0.210 167 L C 2.735 179.600 176.870 -0.008 0.000 1.073 167 L CA 2.405 57.221 54.840 -0.040 0.000 0.748 167 L CB -0.875 41.181 42.059 -0.004 0.000 0.891 167 L HN 0.394 nan 8.230 nan 0.000 0.431 168 S N -0.945 114.742 115.700 -0.021 0.000 2.359 168 S HA -0.240 4.230 4.470 0.000 0.000 0.224 168 S C 2.067 176.671 174.600 0.006 0.000 1.035 168 S CA 1.622 59.819 58.200 -0.005 0.000 1.018 168 S CB -0.193 62.998 63.200 -0.015 0.000 0.876 168 S HN 0.509 nan 8.310 nan 0.000 0.448 169 K N 0.238 120.644 120.400 0.010 0.000 2.097 169 K HA 0.004 4.324 4.320 0.000 0.000 0.205 169 K C 2.099 178.754 176.600 0.091 0.000 1.050 169 K CA 1.299 57.627 56.287 0.067 0.000 0.938 169 K CB -0.357 32.216 32.500 0.121 0.000 0.718 169 K HN 0.272 nan 8.250 nan 0.000 0.442 170 V N 1.985 121.956 119.914 0.096 0.000 2.307 170 V HA -0.196 3.924 4.120 0.000 0.000 0.245 170 V C 2.050 178.158 176.094 0.023 0.000 1.045 170 V CA 1.505 63.849 62.300 0.074 0.000 1.024 170 V CB -0.373 31.498 31.823 0.079 0.000 0.651 170 V HN 0.278 nan 8.190 nan 0.000 0.449 171 L N -0.241 120.991 121.223 0.016 0.000 2.633 171 L HA -0.105 4.235 4.340 0.000 0.000 0.235 171 L C 2.252 179.120 176.870 -0.003 0.000 1.163 171 L CA 0.875 55.715 54.840 -0.000 0.000 0.859 171 L CB -0.472 41.589 42.059 0.003 0.000 0.973 171 L HN 0.447 nan 8.230 nan 0.000 0.451 172 Q N -0.697 119.105 119.800 0.002 0.000 2.396 172 Q HA 0.094 4.434 4.340 0.000 0.000 0.209 172 Q C 0.328 176.321 176.000 -0.012 0.000 0.906 172 Q CA -0.095 55.706 55.803 -0.002 0.000 0.927 172 Q CB 0.534 29.275 28.738 0.004 0.000 1.069 172 Q HN 0.300 nan 8.270 nan 0.000 0.523 173 R N 2.223 122.711 120.500 -0.019 0.000 2.442 173 R HA 0.051 4.391 4.340 0.000 0.000 0.291 173 R C -1.655 174.630 176.300 -0.025 0.000 1.069 173 R CA -1.386 54.695 56.100 -0.033 0.000 1.022 173 R CB 0.020 30.289 30.300 -0.051 0.000 0.976 173 R HN 0.093 nan 8.270 nan 0.000 0.443 174 P HA -0.092 nan 4.420 nan 0.000 0.230 174 P C 0.243 177.534 177.300 -0.016 0.000 1.158 174 P CA 0.881 63.969 63.100 -0.019 0.000 0.769 174 P CB 0.301 31.989 31.700 -0.021 0.000 0.807 175 N N -0.263 118.425 118.700 -0.021 0.000 2.235 175 N HA 0.063 4.803 4.740 0.000 0.000 0.209 175 N C -0.300 175.221 175.510 0.018 0.000 1.122 175 N CA -0.182 52.860 53.050 -0.013 0.000 0.845 175 N CB 0.090 38.554 38.487 -0.038 0.000 1.004 175 N HN -0.043 nan 8.380 nan 0.000 0.499 176 V N 0.522 120.442 119.914 0.009 0.000 2.604 176 V HA 0.435 4.555 4.120 0.000 0.000 0.305 176 V C -0.483 175.584 176.094 -0.044 0.000 1.043 176 V CA -0.844 61.456 62.300 0.000 0.000 0.888 176 V CB 1.975 33.787 31.823 -0.019 0.000 0.995 176 V HN 0.138 nan 8.190 nan 0.000 0.429 177 K N 3.745 124.061 120.400 -0.140 0.000 2.443 177 K HA 0.684 5.004 4.320 0.000 0.000 0.252 177 K C -1.685 174.675 176.600 -0.401 0.000 0.933 177 K CA -0.543 55.526 56.287 -0.363 0.000 0.792 177 K CB 1.758 33.817 32.500 -0.736 0.000 1.185 177 K HN 0.525 nan 8.250 nan 0.000 0.425 178 L N 5.343 126.350 121.223 -0.361 0.000 2.277 178 L HA 0.540 4.880 4.340 0.000 0.000 0.284 178 L C -1.589 175.137 176.870 -0.241 0.000 1.028 178 L CA -0.101 54.613 54.840 -0.210 0.000 0.835 178 L CB 0.144 42.159 42.059 -0.073 0.000 1.215 178 L HN 0.610 nan 8.230 nan 0.000 0.425 179 F N 5.290 125.233 119.950 -0.012 0.000 2.541 179 F HA 0.342 4.869 4.527 0.000 0.000 0.351 179 F C 0.677 176.531 175.800 0.090 0.000 1.209 179 F CA -0.743 57.288 58.000 0.053 0.000 1.277 179 F CB -0.414 38.569 39.000 -0.029 0.000 1.632 179 F HN 0.594 nan 8.300 nan 0.000 0.619 180 N N 1.000 119.847 118.700 0.245 0.000 2.408 180 N HA 0.399 5.139 4.740 0.000 0.000 0.260 180 N C 0.822 176.479 175.510 0.244 0.000 1.242 180 N CA 0.238 53.406 53.050 0.196 0.000 0.959 180 N CB 0.945 39.514 38.487 0.137 0.000 1.201 180 N HN 0.496 nan 8.380 nan 0.000 0.511 181 A N -1.777 121.157 122.820 0.190 0.000 2.861 181 A HA -0.165 4.155 4.320 0.000 0.000 0.261 181 A C -0.127 177.632 177.584 0.291 0.000 1.351 181 A CA 1.325 53.484 52.037 0.205 0.000 0.904 181 A CB -2.480 16.631 19.000 0.185 0.000 1.076 181 A HN 0.809 nan 8.150 nan 0.000 0.729 182 T N 0.880 115.568 114.554 0.223 0.000 2.824 182 T HA 0.615 4.965 4.350 0.000 0.000 0.282 182 T C -0.099 174.627 174.700 0.043 0.000 0.993 182 T CA 0.265 62.447 62.100 0.138 0.000 0.967 182 T CB 1.720 70.646 68.868 0.096 0.000 0.960 182 T HN 0.387 nan 8.240 nan 0.000 0.441 183 T N 2.210 116.757 114.554 -0.012 0.000 2.855 183 T HA 0.480 4.830 4.350 0.000 0.000 0.281 183 T C -0.065 174.535 174.700 -0.166 0.000 1.007 183 T CA -0.534 61.524 62.100 -0.071 0.000 1.009 183 T CB 1.374 70.214 68.868 -0.047 0.000 0.983 183 T HN 0.332 nan 8.240 nan 0.000 0.455 184 V N 3.766 123.513 119.914 -0.279 0.000 2.368 184 V HA 0.172 4.292 4.120 0.000 0.000 0.266 184 V C 1.082 176.748 176.094 -0.713 0.000 1.045 184 V CA 0.015 62.051 62.300 -0.440 0.000 0.899 184 V CB 0.664 32.191 31.823 -0.493 0.000 1.006 184 V HN 0.930 nan 8.190 nan 0.000 0.470 185 E N 2.458 122.418 120.200 -0.401 0.000 2.318 185 E HA 0.087 4.437 4.350 0.000 0.000 0.193 185 E C 0.214 176.809 176.600 -0.008 0.000 0.998 185 E CA 0.323 56.589 56.400 -0.222 0.000 0.859 185 E CB 0.535 30.221 29.700 -0.025 0.000 0.812 185 E HN 0.714 nan 8.360 nan 0.000 0.492 186 D N -0.973 119.436 120.400 0.015 0.000 2.713 186 D HA 0.311 4.951 4.640 0.000 0.000 0.306 186 D C -1.530 174.927 176.300 0.260 0.000 1.299 186 D CA -0.523 53.697 54.000 0.367 0.000 0.823 186 D CB 1.308 42.212 40.800 0.174 0.000 1.353 186 D HN -0.142 nan 8.370 nan 0.000 0.447 187 L N 1.042 122.413 121.223 0.247 0.000 2.330 187 L HA 0.569 4.909 4.340 0.000 0.000 0.271 187 L C 0.040 176.958 176.870 0.079 0.000 1.013 187 L CA -1.000 53.935 54.840 0.159 0.000 0.816 187 L CB 1.897 44.051 42.059 0.157 0.000 1.287 187 L HN 0.311 nan 8.230 nan 0.000 0.435 188 I N 1.624 122.224 120.570 0.051 0.000 2.312 188 I HA 0.210 4.380 4.170 0.000 0.000 0.291 188 I C 0.440 176.573 176.117 0.028 0.000 1.031 188 I CA -0.131 61.186 61.300 0.028 0.000 1.293 188 I CB 1.391 39.400 38.000 0.014 0.000 1.403 188 I HN 0.677 nan 8.210 nan 0.000 0.484 189 T N 4.356 118.923 114.554 0.023 0.000 2.948 189 T HA 0.678 5.028 4.350 0.000 0.000 0.285 189 T C -0.075 174.634 174.700 0.015 0.000 1.019 189 T CA -0.997 61.115 62.100 0.020 0.000 1.013 189 T CB 2.270 71.149 68.868 0.018 0.000 1.117 189 T HN 0.397 nan 8.240 nan 0.000 0.533 190 R N 0.312 120.822 120.500 0.016 0.000 2.774 190 R HA 0.412 4.752 4.340 0.000 0.000 0.272 190 R C -0.951 175.367 176.300 0.029 0.000 1.000 190 R CA -0.899 55.211 56.100 0.017 0.000 0.906 190 R CB 2.168 32.474 30.300 0.010 0.000 1.227 190 R HN 0.706 nan 8.270 nan 0.000 0.468 191 K N 1.341 121.762 120.400 0.035 0.000 2.368 191 K HA 0.164 4.484 4.320 0.000 0.000 0.282 191 K C 0.165 176.840 176.600 0.125 0.000 1.035 191 K CA 0.132 56.453 56.287 0.055 0.000 0.973 191 K CB 0.330 32.852 32.500 0.037 0.000 0.957 191 K HN 0.596 nan 8.250 nan 0.000 0.474 210 K N 0.595 120.976 120.400 -0.031 0.000 2.414 210 K HA 0.380 4.700 4.320 0.000 0.000 0.272 210 K C 0.409 177.040 176.600 0.051 0.000 0.993 210 K CA 0.466 56.769 56.287 0.026 0.000 0.964 210 K CB 0.986 33.538 32.500 0.087 0.000 0.925 210 K HN 0.987 nan 8.250 nan 0.000 0.487 211 V N -0.399 119.543 119.914 0.048 0.000 3.001 211 V HA 0.591 4.711 4.120 0.000 0.000 0.314 211 V C -0.763 175.354 176.094 0.039 0.000 1.099 211 V CA -1.221 61.105 62.300 0.043 0.000 0.989 211 V CB 1.893 33.730 31.823 0.022 0.000 1.040 211 V HN 0.814 nan 8.190 nan 0.000 0.434 212 R N 2.725 123.243 120.500 0.031 0.000 2.445 212 R HA 0.628 4.968 4.340 0.000 0.000 0.308 212 R C -1.058 175.251 176.300 0.016 0.000 0.961 212 R CA -0.870 55.240 56.100 0.016 0.000 0.862 212 R CB 1.469 31.770 30.300 0.001 0.000 1.144 212 R HN 0.773 nan 8.270 nan 0.000 0.447 213 I N 4.218 124.799 120.570 0.018 0.000 2.379 213 I HA 0.165 4.335 4.170 0.000 0.000 0.290 213 I C 0.675 176.805 176.117 0.022 0.000 1.063 213 I CA 0.124 61.440 61.300 0.027 0.000 1.351 213 I CB 0.811 38.833 38.000 0.037 0.000 1.410 213 I HN 0.805 nan 8.210 nan 0.000 0.505 214 A N 4.803 127.635 122.820 0.020 0.000 2.637 214 A HA 0.709 5.029 4.320 0.000 0.000 0.293 214 A C 0.691 178.286 177.584 0.019 0.000 1.216 214 A CA 0.242 52.287 52.037 0.013 0.000 0.956 214 A CB -0.019 18.982 19.000 0.003 0.000 1.174 214 A HN 0.969 nan 8.150 nan 0.000 0.525 215 G N -1.303 107.515 108.800 0.029 0.000 2.369 215 G HA2 0.481 4.441 3.960 0.000 0.000 0.293 215 G HA3 0.481 4.441 3.960 0.000 0.000 0.293 215 G C -0.926 173.990 174.900 0.027 0.000 1.301 215 G CA 0.106 45.220 45.100 0.025 0.000 0.913 215 G HN 1.524 nan 8.290 nan 0.000 0.540 216 V N -2.656 117.260 119.914 0.003 0.000 2.914 216 V HA 0.907 5.027 4.120 0.000 0.000 0.314 216 V C -0.138 175.927 176.094 -0.047 0.000 1.084 216 V CA -1.132 61.161 62.300 -0.011 0.000 0.963 216 V CB 1.726 33.528 31.823 -0.036 0.000 1.025 216 V HN 1.213 nan 8.190 nan 0.000 0.432 217 V N 3.302 123.185 119.914 -0.052 0.000 2.370 217 V HA 0.636 4.756 4.120 0.000 0.000 0.279 217 V C 0.755 176.773 176.094 -0.127 0.000 1.029 217 V CA 0.529 62.787 62.300 -0.071 0.000 0.870 217 V CB 1.117 32.922 31.823 -0.029 0.000 0.984 217 V HN 1.275 nan 8.190 nan 0.000 0.451 218 T N 1.838 116.301 114.554 -0.153 0.000 2.919 218 T HA 0.743 5.093 4.350 0.000 0.000 0.282 218 T C -0.503 174.082 174.700 -0.191 0.000 1.020 218 T CA -0.811 61.170 62.100 -0.198 0.000 0.994 218 T CB 2.275 70.978 68.868 -0.275 0.000 1.180 218 T HN 0.549 nan 8.240 nan 0.000 0.566 219 N N -1.453 117.113 118.700 -0.223 0.000 4.455 219 N HA 0.088 4.828 4.740 0.000 0.000 0.204 219 N C -2.071 173.357 175.510 -0.137 0.000 1.182 219 N CA -0.690 52.232 53.050 -0.213 0.000 0.916 219 N CB 0.606 39.073 38.487 -0.033 0.000 1.543 219 N HN 0.854 nan 8.380 nan 0.000 0.536 220 W N 1.779 123.084 121.300 0.009 0.000 2.264 220 W HA 0.072 4.732 4.660 0.000 0.000 0.331 220 W C 1.846 178.357 176.519 -0.013 0.000 1.364 220 W CA -0.222 57.129 57.345 0.010 0.000 1.253 220 W CB 0.180 29.648 29.460 0.012 0.000 1.215 220 W HN 0.457 nan 8.180 nan 0.000 0.561 221 T N 2.823 117.515 114.554 0.229 0.000 2.685 221 T HA -0.277 4.073 4.350 0.000 0.000 0.268 221 T C 1.833 176.574 174.700 0.069 0.000 1.034 221 T CA 1.389 63.553 62.100 0.105 0.000 1.149 221 T CB -0.264 68.659 68.868 0.092 0.000 0.860 221 T HN 0.400 nan 8.240 nan 0.000 0.449 222 L N 0.512 121.802 121.223 0.111 0.000 2.191 222 L HA -0.075 4.265 4.340 0.000 0.000 0.212 222 L C 2.539 179.467 176.870 0.096 0.000 1.103 222 L CA 0.747 55.650 54.840 0.104 0.000 0.769 222 L CB -0.489 41.626 42.059 0.093 0.000 0.908 222 L HN 0.182 nan 8.230 nan 0.000 0.438 223 V N -1.434 118.525 119.914 0.076 0.000 2.488 223 V HA -0.181 3.939 4.120 0.000 0.000 0.246 223 V C 2.461 178.327 176.094 -0.380 0.000 1.046 223 V CA 1.591 63.861 62.300 -0.049 0.000 1.053 223 V CB 0.160 32.027 31.823 0.074 0.000 0.679 223 V HN 0.359 nan 8.190 nan 0.000 0.458 224 S N 0.163 115.734 115.700 -0.215 0.000 2.368 224 S HA -0.142 4.328 4.470 0.000 0.000 0.225 224 S C 1.776 176.241 174.600 -0.225 0.000 1.030 224 S CA 1.624 59.705 58.200 -0.199 0.000 0.999 224 S CB -0.316 62.875 63.200 -0.015 0.000 0.844 224 S HN 0.519 nan 8.310 nan 0.000 0.459 225 M N 0.691 120.139 119.600 -0.252 0.000 2.659 225 M HA 0.043 4.523 4.480 0.000 0.000 0.243 225 M C -0.023 175.861 176.300 -0.695 0.000 1.111 225 M CA 0.859 55.915 55.300 -0.407 0.000 1.070 225 M CB -0.021 32.303 32.600 -0.460 0.000 1.525 225 M HN 0.216 nan 8.290 nan 0.000 0.517 226 H N -1.481 117.507 119.070 -0.135 0.000 2.779 226 H HA 0.211 4.767 4.556 0.000 0.000 0.230 226 H C -0.024 175.257 175.328 -0.080 0.000 1.365 226 H CA -0.245 55.755 56.048 -0.080 0.000 1.086 226 H CB -0.039 29.687 29.762 -0.060 0.000 2.038 226 H HN 0.200 nan 8.280 nan 0.000 0.558 227 H N 0.914 120.035 119.070 0.085 0.000 2.787 227 H HA 0.042 4.599 4.556 0.000 0.000 0.302 227 H C 0.175 175.543 175.328 0.066 0.000 1.098 227 H CA 0.377 56.467 56.048 0.070 0.000 1.192 227 H CB 0.319 30.108 29.762 0.045 0.000 1.316 227 H HN 0.559 nan 8.280 nan 0.000 0.590 228 D N -1.166 119.335 120.400 0.169 0.000 2.135 228 D HA -0.056 4.584 4.640 0.000 0.000 0.318 228 D C 0.711 177.069 176.300 0.097 0.000 1.109 228 D CA -0.005 54.067 54.000 0.121 0.000 0.952 228 D CB -0.243 40.620 40.800 0.104 0.000 1.816 228 D HN 0.191 nan 8.370 nan 0.000 0.528 229 D N 1.010 121.475 120.400 0.109 0.000 2.390 229 D HA 0.004 4.644 4.640 0.000 0.000 0.235 229 D C 0.584 176.905 176.300 0.035 0.000 1.040 229 D CA 1.116 55.151 54.000 0.058 0.000 0.923 229 D CB 0.304 41.118 40.800 0.023 0.000 0.886 229 D HN 0.079 nan 8.370 nan 0.000 0.532 230 Q N -1.266 118.571 119.800 0.061 0.000 2.814 230 Q HA 0.373 4.713 4.340 0.000 0.000 0.322 230 Q C -0.367 175.674 176.000 0.068 0.000 0.888 230 Q CA -0.612 55.222 55.803 0.052 0.000 0.768 230 Q CB 1.114 29.883 28.738 0.052 0.000 1.443 230 Q HN -0.062 nan 8.270 nan 0.000 0.497 234 D N 4.668 125.118 120.400 0.084 0.000 2.419 234 D HA 0.273 4.913 4.640 0.000 0.000 0.236 234 D C -1.873 174.452 176.300 0.042 0.000 1.165 234 D CA -0.150 53.875 54.000 0.042 0.000 0.882 234 D CB 0.668 41.480 40.800 0.020 0.000 1.201 234 D HN 0.253 nan 8.370 nan 0.000 0.443 235 P HA 0.209 nan 4.420 nan 0.000 0.284 235 P C -0.282 176.980 177.300 -0.063 0.000 1.292 235 P CA -0.571 62.513 63.100 -0.028 0.000 0.800 235 P CB 1.214 32.896 31.700 -0.030 0.000 1.188 236 N N -1.568 117.063 118.700 -0.115 0.000 2.815 236 N HA 0.520 5.260 4.740 0.000 0.000 0.315 236 N C -1.068 174.369 175.510 -0.122 0.000 1.320 236 N CA -0.285 52.688 53.050 -0.128 0.000 0.846 236 N CB 1.413 39.780 38.487 -0.199 0.000 1.344 236 N HN 0.545 nan 8.380 nan 0.000 0.593 237 T N -1.813 112.669 114.554 -0.118 0.000 2.896 237 T HA 0.718 5.068 4.350 0.000 0.000 0.297 237 T C -0.544 174.091 174.700 -0.110 0.000 1.108 237 T CA -0.682 61.360 62.100 -0.098 0.000 1.004 237 T CB 0.911 69.744 68.868 -0.058 0.000 1.159 237 T HN 0.316 nan 8.240 nan 0.000 0.499 238 I N 2.031 122.550 120.570 -0.086 0.000 2.529 238 I HA 0.312 4.482 4.170 0.000 0.000 0.284 238 I C -0.918 175.183 176.117 -0.026 0.000 1.088 238 I CA -0.909 60.350 61.300 -0.069 0.000 1.062 238 I CB 1.836 39.784 38.000 -0.088 0.000 1.218 238 I HN 0.649 nan 8.210 nan 0.000 0.442 239 N N 4.647 123.339 118.700 -0.013 0.000 2.514 239 N HA 0.735 5.475 4.740 0.000 0.000 0.277 239 N C -0.578 174.945 175.510 0.023 0.000 1.126 239 N CA -0.163 52.888 53.050 0.002 0.000 0.978 239 N CB 1.567 40.053 38.487 -0.003 0.000 1.106 239 N HN 0.720 nan 8.380 nan 0.000 0.461 240 A N 2.250 125.089 122.820 0.031 0.000 2.555 240 A HA 0.435 4.755 4.320 0.000 0.000 0.297 240 A C -2.221 175.393 177.584 0.050 0.000 1.060 240 A CA -1.006 51.068 52.037 0.060 0.000 0.710 240 A CB 1.364 20.411 19.000 0.078 0.000 1.282 240 A HN 0.488 nan 8.150 nan 0.000 0.399 241 P HA -0.012 nan 4.420 nan 0.000 0.217 241 P C 0.592 177.908 177.300 0.027 0.000 1.151 241 P CA 1.486 64.577 63.100 -0.014 0.000 0.828 241 P CB 0.270 31.880 31.700 -0.150 0.000 0.788 242 V N -0.235 119.749 119.914 0.117 0.000 2.638 242 V HA 0.537 4.657 4.120 0.000 0.000 0.306 242 V C -1.369 174.789 176.094 0.107 0.000 1.052 242 V CA -1.160 61.209 62.300 0.117 0.000 0.885 242 V CB 1.741 33.671 31.823 0.178 0.000 0.999 242 V HN -0.291 nan 8.190 nan 0.000 0.424 243 I N 7.459 128.078 120.570 0.080 0.000 2.389 243 I HA 0.518 4.688 4.170 0.000 0.000 0.288 243 I C -0.085 176.075 176.117 0.072 0.000 0.999 243 I CA -0.154 61.191 61.300 0.076 0.000 1.129 243 I CB 1.775 39.818 38.000 0.072 0.000 1.288 243 I HN 0.502 nan 8.210 nan 0.000 0.444 244 I N 4.580 125.192 120.570 0.070 0.000 2.321 244 I HA 0.321 4.491 4.170 0.000 0.000 0.291 244 I C 0.119 176.278 176.117 0.070 0.000 0.998 244 I CA -0.310 61.029 61.300 0.065 0.000 1.227 244 I CB 1.451 39.487 38.000 0.060 0.000 1.368 244 I HN 0.458 nan 8.210 nan 0.000 0.466 245 S N 4.142 119.886 115.700 0.073 0.000 2.474 245 S HA 0.489 4.959 4.470 0.000 0.000 0.321 245 S C 0.007 174.650 174.600 0.072 0.000 1.080 245 S CA -0.478 57.773 58.200 0.086 0.000 1.106 245 S CB 0.491 63.758 63.200 0.111 0.000 0.984 245 S HN 0.709 nan 8.310 nan 0.000 0.464 246 T N 0.813 115.408 114.554 0.070 0.000 3.658 246 T HA 0.205 4.555 4.350 0.000 0.000 0.245 246 T C 0.647 175.382 174.700 0.058 0.000 1.292 246 T CA -0.464 61.671 62.100 0.058 0.000 1.598 246 T CB -0.200 68.700 68.868 0.053 0.000 0.861 246 T HN 0.540 nan 8.240 nan 0.000 0.663 247 T N -1.117 113.477 114.554 0.068 0.000 3.235 247 T HA 0.547 4.897 4.350 0.000 0.000 0.251 247 T C 1.334 176.051 174.700 0.028 0.000 1.060 247 T CA 0.124 62.262 62.100 0.063 0.000 0.949 247 T CB -0.582 68.350 68.868 0.108 0.000 1.020 247 T HN 1.390 nan 8.240 nan 0.000 0.564 248 G N 2.362 111.171 108.800 0.015 0.000 2.796 248 G HA2 -0.131 3.829 3.960 0.000 0.000 0.226 248 G HA3 -0.131 3.829 3.960 0.000 0.000 0.226 248 G C -0.365 174.525 174.900 -0.017 0.000 1.381 248 G CA -0.277 44.801 45.100 -0.038 0.000 0.867 248 G HN 1.215 nan 8.290 nan 0.000 0.552 249 H N -0.209 118.872 119.070 0.018 0.000 2.546 249 H HA 0.661 5.217 4.556 0.000 0.000 0.365 249 H C 0.560 175.900 175.328 0.019 0.000 1.220 249 H CA -0.280 55.775 56.048 0.011 0.000 1.386 249 H CB 0.544 30.303 29.762 -0.005 0.000 1.510 249 H HN 0.559 nan 8.280 nan 0.000 0.591 250 D N 0.093 120.630 120.400 0.228 0.000 2.629 250 D HA 0.269 4.909 4.640 0.000 0.000 0.228 250 D C 0.433 176.828 176.300 0.158 0.000 1.127 250 D CA 2.206 56.294 54.000 0.147 0.000 0.855 250 D CB 0.189 41.050 40.800 0.100 0.000 1.180 250 D HN 0.945 nan 8.370 nan 0.000 0.484 251 G N 2.764 111.616 108.800 0.086 0.000 2.328 251 G HA2 0.208 4.168 3.960 0.000 0.000 0.295 251 G HA3 0.208 4.168 3.960 0.000 0.000 0.295 251 G C -2.194 172.737 174.900 0.052 0.000 1.413 251 G CA -0.617 44.523 45.100 0.067 0.000 0.817 251 G HN 0.244 nan 8.290 nan 0.000 0.546 252 P HA -0.126 nan 4.420 nan 0.000 0.219 252 P C 1.973 179.304 177.300 0.051 0.000 1.161 252 P CA 3.890 67.015 63.100 0.041 0.000 0.909 252 P CB -0.006 31.711 31.700 0.029 0.000 0.793 253 F N -0.556 119.421 119.950 0.045 0.000 2.274 253 F HA 0.406 4.933 4.527 0.000 0.000 0.288 253 F C 1.768 177.615 175.800 0.078 0.000 1.069 253 F CA 0.195 58.228 58.000 0.055 0.000 1.343 253 F CB -1.345 37.676 39.000 0.035 0.000 1.089 253 F HN 0.026 nan 8.300 nan 0.000 0.517 254 G N -1.570 107.258 108.800 0.047 0.000 2.732 254 G HA2 0.471 4.431 3.960 0.000 0.000 0.244 254 G HA3 0.471 4.431 3.960 0.000 0.000 0.244 254 G C 1.036 175.987 174.900 0.085 0.000 1.226 254 G CA 0.393 45.520 45.100 0.046 0.000 0.860 254 G HN 2.166 nan 8.290 nan 0.000 0.583 255 A N -0.644 122.226 122.820 0.083 0.000 2.610 255 A HA -0.221 4.099 4.320 0.000 0.000 0.299 255 A C 0.968 178.601 177.584 0.082 0.000 1.487 255 A CA 1.387 53.472 52.037 0.079 0.000 0.743 255 A CB -1.938 17.099 19.000 0.061 0.000 1.070 255 A HN 1.559 nan 8.150 nan 0.000 0.439 256 F N 0.955 120.915 119.950 0.017 0.000 2.039 256 F HA -0.121 4.406 4.527 0.000 0.000 0.294 256 F C 2.316 178.126 175.800 0.016 0.000 1.130 256 F CA 2.682 60.692 58.000 0.017 0.000 1.189 256 F CB -0.423 38.587 39.000 0.018 0.000 0.983 256 F HN 0.356 nan 8.300 nan 0.000 0.471 257 S N 0.353 116.031 115.700 -0.038 0.000 2.359 257 S HA -0.236 4.234 4.470 0.000 0.000 0.223 257 S C 2.123 176.610 174.600 -0.189 0.000 1.039 257 S CA 1.738 59.862 58.200 -0.127 0.000 1.042 257 S CB -0.877 62.368 63.200 0.075 0.000 0.915 257 S HN 0.295 nan 8.310 nan 0.000 0.439 258 V N 1.952 121.807 119.914 -0.097 0.000 2.287 258 V HA -0.248 3.872 4.120 0.000 0.000 0.248 258 V C 2.225 178.246 176.094 -0.121 0.000 1.053 258 V CA 1.884 64.137 62.300 -0.079 0.000 1.027 258 V CB -0.663 31.141 31.823 -0.031 0.000 0.646 258 V HN 0.438 nan 8.190 nan 0.000 0.447 259 K N -0.331 119.975 120.400 -0.156 0.000 2.147 259 K HA -0.182 4.138 4.320 0.000 0.000 0.205 259 K C 2.369 178.836 176.600 -0.223 0.000 1.049 259 K CA 1.154 57.348 56.287 -0.156 0.000 0.936 259 K CB -0.189 32.233 32.500 -0.131 0.000 0.722 259 K HN 0.158 nan 8.250 nan 0.000 0.446 260 R N 1.394 121.663 120.500 -0.385 0.000 2.090 260 R HA 0.047 4.387 4.340 0.000 0.000 0.228 260 R C 1.812 177.991 176.300 -0.201 0.000 1.110 260 R CA 1.081 56.950 56.100 -0.385 0.000 0.973 260 R CB -0.533 29.346 30.300 -0.702 0.000 0.869 260 R HN 0.141 nan 8.270 nan 0.000 0.440 261 L N -0.317 120.808 121.223 -0.162 0.000 2.079 261 L HA -0.167 4.173 4.340 0.000 0.000 0.210 261 L C 2.123 178.950 176.870 -0.070 0.000 1.081 261 L CA 1.126 55.912 54.840 -0.090 0.000 0.752 261 L CB -0.439 41.581 42.059 -0.065 0.000 0.896 261 L HN 0.041 nan 8.230 nan 0.000 0.433 262 V N -0.299 119.569 119.914 -0.077 0.000 2.270 262 V HA -0.252 3.868 4.120 0.000 0.000 0.245 262 V C 2.630 178.693 176.094 -0.052 0.000 1.043 262 V CA 2.022 64.288 62.300 -0.056 0.000 1.014 262 V CB -0.639 31.152 31.823 -0.053 0.000 0.645 262 V HN 0.620 nan 8.190 nan 0.000 0.447 263 S N -0.399 115.262 115.700 -0.065 0.000 2.447 263 S HA -0.091 4.379 4.470 0.000 0.000 0.233 263 S C 1.738 176.312 174.600 -0.042 0.000 1.006 263 S CA 1.213 59.382 58.200 -0.051 0.000 0.957 263 S CB -0.514 62.653 63.200 -0.057 0.000 0.773 263 S HN 0.537 nan 8.310 nan 0.000 0.507 264 M N 0.787 120.357 119.600 -0.049 0.000 2.618 264 M HA 0.220 4.700 4.480 0.000 0.000 0.240 264 M C -0.157 176.127 176.300 -0.027 0.000 1.123 264 M CA 0.236 55.516 55.300 -0.034 0.000 1.060 264 M CB -0.158 32.421 32.600 -0.034 0.000 1.535 264 M HN 0.060 nan 8.290 nan 0.000 0.507 265 K N 0.516 120.899 120.400 -0.029 0.000 3.167 265 K HA -0.157 4.163 4.320 0.000 0.000 0.272 265 K C 0.198 176.785 176.600 -0.021 0.000 1.137 265 K CA 0.536 56.808 56.287 -0.023 0.000 0.800 265 K CB -1.858 30.631 32.500 -0.019 0.000 1.253 265 K HN 0.474 nan 8.250 nan 0.000 0.497 266 Q N -1.037 118.748 119.800 -0.024 0.000 2.281 266 Q HA 0.296 4.636 4.340 0.000 0.000 0.215 266 Q C 0.709 176.698 176.000 -0.018 0.000 0.867 266 Q CA 0.408 56.200 55.803 -0.018 0.000 0.940 266 Q CB 0.725 29.453 28.738 -0.017 0.000 1.111 266 Q HN 0.358 nan 8.270 nan 0.000 0.513 267 M N -0.102 119.484 119.600 -0.023 0.000 2.572 267 M HA 0.262 4.742 4.480 0.000 0.000 0.299 267 M C 0.530 176.817 176.300 -0.020 0.000 1.205 267 M CA -0.407 54.880 55.300 -0.021 0.000 0.876 267 M CB 2.180 34.764 32.600 -0.027 0.000 1.728 267 M HN -0.197 nan 8.290 nan 0.000 0.458 268 E N 1.567 121.757 120.200 -0.017 0.000 2.208 268 E HA -0.010 4.340 4.350 0.000 0.000 0.193 268 E C 0.377 176.967 176.600 -0.017 0.000 0.988 268 E CA 0.878 57.269 56.400 -0.016 0.000 0.828 268 E CB 0.446 30.139 29.700 -0.013 0.000 0.763 268 E HN 0.703 nan 8.360 nan 0.000 0.478 269 R N -2.554 117.934 120.500 -0.019 0.000 3.480 269 R HA 0.106 4.446 4.340 0.000 0.000 0.261 269 R C -1.667 174.621 176.300 -0.020 0.000 0.866 269 R CA -0.724 55.363 56.100 -0.020 0.000 0.776 269 R CB -0.358 29.932 30.300 -0.017 0.000 1.555 269 R HN -0.075 nan 8.270 nan 0.000 0.478 270 L N 2.020 123.232 121.223 -0.019 0.000 2.322 270 L HA 0.448 4.788 4.340 0.000 0.000 0.281 270 L C 0.879 177.740 176.870 -0.015 0.000 1.014 270 L CA -0.548 54.281 54.840 -0.017 0.000 0.815 270 L CB 1.573 43.622 42.059 -0.017 0.000 1.247 270 L HN 0.622 nan 8.230 nan 0.000 0.421 271 N N 2.460 121.151 118.700 -0.014 0.000 2.381 271 N HA -0.011 4.729 4.740 0.000 0.000 0.182 271 N C 0.664 176.164 175.510 -0.017 0.000 1.025 271 N CA 0.879 53.920 53.050 -0.015 0.000 0.888 271 N CB 0.092 38.570 38.487 -0.015 0.000 0.965 271 N HN 0.813 nan 8.380 nan 0.000 0.438 272 G N 1.538 110.328 108.800 -0.016 0.000 2.778 272 G HA2 -0.285 3.675 3.960 0.000 0.000 0.686 272 G HA3 -0.285 3.675 3.960 0.000 0.000 0.686 272 G C -0.202 174.680 174.900 -0.030 0.000 1.309 272 G CA -0.190 44.898 45.100 -0.019 0.000 0.904 272 G HN 0.303 nan 8.290 nan 0.000 0.593 273 M N 2.403 121.979 119.600 -0.041 0.000 2.284 273 M HA 0.186 4.666 4.480 0.000 0.000 0.351 273 M C 1.114 177.368 176.300 -0.077 0.000 1.443 273 M CA 0.107 55.365 55.300 -0.071 0.000 1.031 273 M CB 0.191 32.713 32.600 -0.129 0.000 1.893 273 M HN 0.687 nan 8.290 nan 0.000 0.456 274 R N 3.615 124.073 120.500 -0.069 0.000 2.601 274 R HA 0.577 4.917 4.340 0.000 0.000 0.220 274 R C 0.460 176.716 176.300 -0.074 0.000 1.329 274 R CA -0.128 55.935 56.100 -0.061 0.000 1.043 274 R CB -0.657 29.616 30.300 -0.046 0.000 1.807 274 R HN 0.898 nan 8.270 nan 0.000 0.537 275 G N 0.193 108.957 108.800 -0.060 0.000 2.667 275 G HA2 0.218 4.178 3.960 0.000 0.000 0.250 275 G HA3 0.218 4.178 3.960 0.000 0.000 0.250 275 G C -0.515 174.346 174.900 -0.065 0.000 1.212 275 G CA -0.560 44.504 45.100 -0.060 0.000 0.874 275 G HN 0.356 nan 8.290 nan 0.000 0.561 276 L N 0.503 121.688 121.223 -0.064 0.000 2.313 276 L HA 0.400 4.740 4.340 0.000 0.000 0.282 276 L C -0.721 176.116 176.870 -0.055 0.000 1.092 276 L CA -0.308 54.492 54.840 -0.066 0.000 0.831 276 L CB 0.897 42.916 42.059 -0.067 0.000 1.159 276 L HN 0.439 nan 8.230 nan 0.000 0.442 277 D N 5.020 125.387 120.400 -0.056 0.000 2.445 277 D HA 0.127 4.767 4.640 0.000 0.000 0.236 277 D C 0.680 176.948 176.300 -0.053 0.000 1.315 277 D CA -0.317 53.654 54.000 -0.048 0.000 0.924 277 D CB 0.877 41.652 40.800 -0.041 0.000 1.447 277 D HN 0.555 nan 8.370 nan 0.000 0.532 278 M N 0.775 120.339 119.600 -0.059 0.000 2.088 278 M HA -0.248 4.232 4.480 0.000 0.000 0.256 278 M C 1.997 178.266 176.300 -0.053 0.000 1.071 278 M CA 1.895 57.156 55.300 -0.065 0.000 1.097 278 M CB -0.085 32.471 32.600 -0.073 0.000 1.315 278 M HN 0.400 nan 8.290 nan 0.000 0.406 279 Q N -0.186 119.588 119.800 -0.043 0.000 2.061 279 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 279 Q C 2.234 178.215 176.000 -0.031 0.000 0.984 279 Q CA 2.191 57.974 55.803 -0.033 0.000 0.846 279 Q CB -0.132 28.590 28.738 -0.026 0.000 0.902 279 Q HN 0.664 nan 8.270 nan 0.000 0.421 280 S N -0.727 114.954 115.700 -0.032 0.000 2.470 280 S HA 0.120 4.590 4.470 0.000 0.000 0.225 280 S C 1.950 176.530 174.600 -0.033 0.000 1.006 280 S CA 0.431 58.614 58.200 -0.029 0.000 0.934 280 S CB 0.146 63.330 63.200 -0.027 0.000 0.778 280 S HN 0.354 nan 8.310 nan 0.000 0.517 281 A N 2.584 125.380 122.820 -0.041 0.000 1.855 281 A HA -0.036 4.284 4.320 0.000 0.000 0.215 281 A C 2.227 179.784 177.584 -0.045 0.000 1.191 281 A CA 1.318 53.327 52.037 -0.046 0.000 0.613 281 A CB -0.666 18.299 19.000 -0.058 0.000 0.829 281 A HN 0.589 nan 8.150 nan 0.000 0.442 282 E N -0.006 120.164 120.200 -0.049 0.000 2.077 282 E HA -0.215 4.135 4.350 0.000 0.000 0.193 282 E C 1.531 178.109 176.600 -0.037 0.000 0.989 282 E CA 1.418 57.789 56.400 -0.048 0.000 0.800 282 E CB -0.341 29.328 29.700 -0.051 0.000 0.746 282 E HN 0.553 nan 8.360 nan 0.000 0.452 283 D N 0.808 121.189 120.400 -0.030 0.000 2.084 283 D HA -0.109 4.531 4.640 0.000 0.000 0.194 283 D C 1.946 178.233 176.300 -0.021 0.000 0.990 283 D CA 1.534 55.520 54.000 -0.024 0.000 0.826 283 D CB -0.355 40.433 40.800 -0.020 0.000 0.971 283 D HN 0.160 nan 8.370 nan 0.000 0.453 284 A N 0.993 123.799 122.820 -0.022 0.000 1.873 284 A HA -0.202 4.118 4.320 0.000 0.000 0.218 284 A C 2.152 179.726 177.584 -0.017 0.000 1.193 284 A CA 1.219 53.245 52.037 -0.019 0.000 0.629 284 A CB -0.677 18.311 19.000 -0.021 0.000 0.826 284 A HN 0.137 nan 8.150 nan 0.000 0.447 285 I N -0.243 120.314 120.570 -0.022 0.000 2.090 285 I HA -0.190 3.980 4.170 0.000 0.000 0.236 285 I C 2.613 178.719 176.117 -0.018 0.000 1.064 285 I CA 1.321 62.609 61.300 -0.020 0.000 1.324 285 I CB -1.614 36.370 38.000 -0.027 0.000 1.044 285 I HN 0.161 nan 8.210 nan 0.000 0.399 286 V N 1.743 121.642 119.914 -0.025 0.000 2.219 286 V HA -0.312 3.808 4.120 0.000 0.000 0.248 286 V C 2.242 178.327 176.094 -0.015 0.000 1.053 286 V CA 2.154 64.439 62.300 -0.025 0.000 1.009 286 V CB -0.995 30.808 31.823 -0.034 0.000 0.636 286 V HN 0.428 nan 8.190 nan 0.000 0.445 287 N N 0.760 119.452 118.700 -0.013 0.000 2.334 287 N HA -0.135 4.605 4.740 0.000 0.000 0.187 287 N C 1.258 176.769 175.510 0.002 0.000 1.016 287 N CA 1.180 54.226 53.050 -0.006 0.000 0.879 287 N CB -0.410 38.073 38.487 -0.007 0.000 0.965 287 N HN 0.565 nan 8.380 nan 0.000 0.438 288 N N -0.266 118.435 118.700 0.001 0.000 2.203 288 N HA 0.031 4.771 4.740 0.000 0.000 0.207 288 N C -0.355 175.161 175.510 0.011 0.000 1.130 288 N CA 0.089 53.143 53.050 0.006 0.000 0.861 288 N CB 0.509 38.997 38.487 0.002 0.000 1.005 288 N HN 0.004 nan 8.380 nan 0.000 0.507 289 T N 2.704 117.265 114.554 0.012 0.000 2.902 289 T HA 0.177 4.527 4.350 0.000 0.000 0.301 289 T C 0.811 175.528 174.700 0.028 0.000 1.012 289 T CA 0.365 62.476 62.100 0.019 0.000 1.151 289 T CB 0.488 69.367 68.868 0.018 0.000 0.946 289 T HN 0.421 nan 8.240 nan 0.000 0.542 290 R N 1.259 121.777 120.500 0.029 0.000 2.855 290 R HA 0.356 4.696 4.340 0.000 0.000 0.274 290 R C -1.473 174.844 176.300 0.028 0.000 0.997 290 R CA -1.102 55.016 56.100 0.030 0.000 0.856 290 R CB 1.034 31.348 30.300 0.024 0.000 1.378 290 R HN 0.496 nan 8.270 nan 0.000 0.462 291 E N 0.888 121.103 120.200 0.024 0.000 2.129 291 E HA 0.116 4.466 4.350 0.000 0.000 0.283 291 E C 0.503 177.113 176.600 0.017 0.000 1.080 291 E CA -0.505 55.908 56.400 0.022 0.000 0.867 291 E CB 0.654 30.364 29.700 0.017 0.000 1.056 291 E HN 0.469 nan 8.360 nan 0.000 0.404 292 I N 4.213 124.793 120.570 0.017 0.000 2.500 292 I HA -0.008 4.162 4.170 0.000 0.000 0.252 292 I C 0.662 176.785 176.117 0.010 0.000 1.142 292 I CA 0.754 62.061 61.300 0.012 0.000 1.451 292 I CB -0.062 37.944 38.000 0.011 0.000 1.093 292 I HN 0.315 nan 8.210 nan 0.000 0.430 293 V N -0.073 119.848 119.914 0.011 0.000 3.147 293 V HA 0.302 4.422 4.120 0.000 0.000 0.306 293 V C -2.531 173.568 176.094 0.010 0.000 1.209 293 V CA -1.555 60.752 62.300 0.010 0.000 1.023 293 V CB 2.267 34.096 31.823 0.010 0.000 1.059 293 V HN -0.111 nan 8.190 nan 0.000 0.435 294 P HA 0.199 nan 4.420 nan 0.000 0.261 294 P C 0.813 178.114 177.300 0.002 0.000 1.183 294 P CA 1.865 64.962 63.100 -0.005 0.000 0.761 294 P CB 0.280 31.970 31.700 -0.017 0.000 0.785 295 G N 1.980 110.782 108.800 0.003 0.000 2.179 295 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 295 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 295 G C -0.373 174.547 174.900 0.033 0.000 0.977 295 G CA 0.043 45.152 45.100 0.015 0.000 0.641 295 G HN 0.603 nan 8.290 nan 0.000 0.533 296 L N 0.814 122.056 121.223 0.032 0.000 2.406 296 L HA 0.837 5.178 4.340 0.000 0.000 0.272 296 L C -0.478 176.415 176.870 0.038 0.000 0.980 296 L CA -1.133 53.731 54.840 0.041 0.000 0.831 296 L CB 1.427 43.509 42.059 0.038 0.000 1.253 296 L HN 0.125 nan 8.230 nan 0.000 0.406 297 I N 5.125 125.722 120.570 0.046 0.000 2.493 297 I HA 0.632 4.802 4.170 0.000 0.000 0.298 297 I C -0.800 175.344 176.117 0.044 0.000 0.998 297 I CA -0.971 60.354 61.300 0.042 0.000 1.137 297 I CB 2.154 40.182 38.000 0.046 0.000 1.310 297 I HN 0.295 nan 8.210 nan 0.000 0.445 298 V N 3.888 123.824 119.914 0.037 0.000 2.680 298 V HA 0.896 5.016 4.120 0.000 0.000 0.309 298 V C 0.222 176.335 176.094 0.032 0.000 1.052 298 V CA -0.384 61.938 62.300 0.037 0.000 0.908 298 V CB 1.666 33.507 31.823 0.030 0.000 1.001 298 V HN 0.961 nan 8.190 nan 0.000 0.431 299 G N 0.872 109.691 108.800 0.033 0.000 2.727 299 G HA2 0.783 4.743 3.960 0.000 0.000 0.289 299 G HA3 0.783 4.743 3.960 0.000 0.000 0.289 299 G C -0.029 174.885 174.900 0.024 0.000 1.418 299 G CA 0.265 45.379 45.100 0.024 0.000 0.818 299 G HN 1.565 nan 8.290 nan 0.000 0.486 300 G N -0.673 108.135 108.800 0.013 0.000 2.569 300 G HA2 -0.109 3.851 3.960 0.000 0.000 0.259 300 G HA3 -0.109 3.851 3.960 0.000 0.000 0.259 300 G C 0.981 175.892 174.900 0.019 0.000 1.263 300 G CA 0.517 45.625 45.100 0.013 0.000 0.928 300 G HN 0.859 nan 8.290 nan 0.000 0.572 301 M N 0.745 120.364 119.600 0.032 0.000 2.619 301 M HA 0.099 4.579 4.480 0.000 0.000 0.251 301 M C 2.115 178.465 176.300 0.082 0.000 1.106 301 M CA 1.436 56.775 55.300 0.066 0.000 1.086 301 M CB -0.865 31.812 32.600 0.129 0.000 1.465 301 M HN 0.746 nan 8.290 nan 0.000 0.506 302 E N 0.263 120.498 120.200 0.059 0.000 2.208 302 E HA -0.181 4.169 4.350 0.000 0.000 0.193 302 E C 1.909 178.535 176.600 0.043 0.000 0.988 302 E CA 0.593 57.028 56.400 0.059 0.000 0.828 302 E CB 0.136 29.869 29.700 0.055 0.000 0.763 302 E HN 0.309 nan 8.360 nan 0.000 0.478 303 L N 0.943 122.185 121.223 0.032 0.000 2.046 303 L HA -0.174 4.166 4.340 0.000 0.000 0.208 303 L C 2.368 179.246 176.870 0.013 0.000 1.077 303 L CA 2.156 57.007 54.840 0.019 0.000 0.747 303 L CB -0.571 41.496 42.059 0.013 0.000 0.896 303 L HN 0.158 nan 8.230 nan 0.000 0.432 304 S N -1.500 114.209 115.700 0.014 0.000 2.420 304 S HA -0.196 4.274 4.470 0.000 0.000 0.237 304 S C 1.782 176.381 174.600 -0.002 0.000 1.023 304 S CA 1.195 59.395 58.200 -0.000 0.000 0.991 304 S CB -0.606 62.589 63.200 -0.008 0.000 0.792 304 S HN 0.545 nan 8.310 nan 0.000 0.488 305 E N 1.138 121.347 120.200 0.014 0.000 2.072 305 E HA 0.069 4.419 4.350 0.000 0.000 0.190 305 E C 2.028 178.626 176.600 -0.002 0.000 0.982 305 E CA 0.965 57.370 56.400 0.009 0.000 0.803 305 E CB -0.368 29.347 29.700 0.025 0.000 0.755 305 E HN 0.664 nan 8.360 nan 0.000 0.453 306 I N 0.970 121.540 120.570 -0.001 0.000 2.500 306 I HA -0.183 3.987 4.170 0.000 0.000 0.252 306 I C 1.026 177.138 176.117 -0.007 0.000 1.142 306 I CA 1.109 62.405 61.300 -0.006 0.000 1.451 306 I CB 0.229 38.226 38.000 -0.006 0.000 1.093 306 I HN -0.146 nan 8.210 nan 0.000 0.430 307 D N 1.203 121.600 120.400 -0.006 0.000 2.289 307 D HA 0.093 4.733 4.640 0.000 0.000 0.207 307 D C 1.296 177.588 176.300 -0.012 0.000 0.966 307 D CA 1.125 55.121 54.000 -0.008 0.000 0.868 307 D CB 0.026 40.822 40.800 -0.007 0.000 0.943 307 D HN 0.471 nan 8.370 nan 0.000 0.514 308 G N 0.636 109.427 108.800 -0.015 0.000 2.324 308 G HA2 -0.066 3.894 3.960 0.000 0.000 0.292 308 G HA3 -0.066 3.894 3.960 0.000 0.000 0.292 308 G C 0.258 175.143 174.900 -0.024 0.000 1.079 308 G CA 0.286 45.374 45.100 -0.020 0.000 1.026 308 G HN 0.555 nan 8.290 nan 0.000 0.506 309 A N 0.046 122.851 122.820 -0.026 0.000 2.281 309 A HA 0.802 5.122 4.320 0.000 0.000 0.329 309 A C 0.585 178.144 177.584 -0.042 0.000 1.122 309 A CA -0.706 51.314 52.037 -0.030 0.000 0.850 309 A CB 0.670 19.655 19.000 -0.025 0.000 1.207 309 A HN 0.418 nan 8.150 nan 0.000 0.495 310 N N 0.606 119.279 118.700 -0.044 0.000 2.399 310 N HA 0.212 4.952 4.740 0.000 0.000 0.250 310 N C 0.051 175.521 175.510 -0.067 0.000 1.272 310 N CA 0.029 53.045 53.050 -0.056 0.000 0.928 310 N CB 0.589 39.046 38.487 -0.050 0.000 1.158 310 N HN 0.741 nan 8.380 nan 0.000 0.463 311 R N -0.039 120.411 120.500 -0.084 0.000 2.596 311 R HA 0.416 4.756 4.340 0.000 0.000 0.267 311 R C 0.855 177.100 176.300 -0.091 0.000 1.026 311 R CA -0.626 55.416 56.100 -0.097 0.000 1.087 311 R CB 0.657 30.876 30.300 -0.135 0.000 1.132 311 R HN 0.495 nan 8.270 nan 0.000 0.531 312 M N -0.759 118.778 119.600 -0.104 0.000 2.292 312 M HA 0.270 4.750 4.480 0.000 0.000 0.286 312 M C 0.567 176.788 176.300 -0.131 0.000 1.002 312 M CA 0.651 55.884 55.300 -0.112 0.000 1.029 312 M CB -0.358 32.169 32.600 -0.121 0.000 1.537 312 M HN 0.961 nan 8.290 nan 0.000 0.543 313 G N 2.910 111.629 108.800 -0.135 0.000 2.547 313 G HA2 -0.247 3.713 3.960 0.000 0.000 0.271 313 G HA3 -0.247 3.713 3.960 0.000 0.000 0.271 313 G C -2.307 172.465 174.900 -0.214 0.000 1.209 313 G CA 0.064 45.083 45.100 -0.135 0.000 0.959 313 G HN 0.466 nan 8.290 nan 0.000 0.563 314 P HA 0.319 nan 4.420 nan 0.000 0.235 314 P C -0.250 176.951 177.300 -0.166 0.000 1.720 314 P CA 1.304 64.308 63.100 -0.160 0.000 1.003 314 P CB -0.064 31.628 31.700 -0.013 0.000 1.968 315 T N 0.573 114.899 114.554 -0.380 0.000 3.172 315 T HA 0.444 4.794 4.350 0.000 0.000 0.320 315 T C -0.534 173.940 174.700 -0.377 0.000 1.085 315 T CA -0.388 61.592 62.100 -0.201 0.000 1.052 315 T CB 0.401 69.191 68.868 -0.131 0.000 1.107 315 T HN -0.154 nan 8.240 nan 0.000 0.458 316 F N 2.730 122.607 119.950 -0.123 0.000 2.647 316 F HA 0.354 4.881 4.527 0.000 0.000 0.300 316 F C 2.045 177.741 175.800 -0.174 0.000 1.106 316 F CA -0.355 57.546 58.000 -0.166 0.000 1.313 316 F CB 0.072 38.913 39.000 -0.266 0.000 1.007 316 F HN 0.710 nan 8.300 nan 0.000 0.536 317 G N 0.628 109.428 108.800 0.001 0.000 2.421 317 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 317 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 317 G C 1.939 176.808 174.900 -0.051 0.000 1.171 317 G CA 0.981 46.063 45.100 -0.029 0.000 0.775 317 G HN 0.401 nan 8.290 nan 0.000 0.543 318 A N 0.415 123.199 122.820 -0.059 0.000 1.933 318 A HA 0.001 4.321 4.320 0.000 0.000 0.218 318 A C 2.438 179.984 177.584 -0.063 0.000 1.175 318 A CA 2.064 54.063 52.037 -0.063 0.000 0.628 318 A CB -0.333 18.628 19.000 -0.065 0.000 0.814 318 A HN 0.298 nan 8.150 nan 0.000 0.444 319 M N -0.306 119.263 119.600 -0.051 0.000 2.159 319 M HA -0.096 4.384 4.480 0.000 0.000 0.263 319 M C 2.455 178.722 176.300 -0.055 0.000 1.063 319 M CA 1.517 56.804 55.300 -0.022 0.000 1.110 319 M CB -1.665 30.962 32.600 0.044 0.000 1.374 319 M HN 0.487 nan 8.290 nan 0.000 0.411 320 A N 0.429 123.190 122.820 -0.099 0.000 1.841 320 A HA -0.076 4.244 4.320 0.000 0.000 0.214 320 A C 2.266 179.606 177.584 -0.407 0.000 1.195 320 A CA 1.188 53.062 52.037 -0.273 0.000 0.611 320 A CB -0.903 17.975 19.000 -0.204 0.000 0.835 320 A HN 0.468 nan 8.150 nan 0.000 0.443 321 L N -0.328 120.747 121.223 -0.247 0.000 2.201 321 L HA -0.102 4.238 4.340 0.000 0.000 0.212 321 L C 2.793 179.583 176.870 -0.133 0.000 1.105 321 L CA 1.290 56.014 54.840 -0.194 0.000 0.775 321 L CB -0.461 41.535 42.059 -0.104 0.000 0.913 321 L HN 0.518 nan 8.230 nan 0.000 0.440 322 S N 0.393 116.033 115.700 -0.101 0.000 2.383 322 S HA -0.102 4.368 4.470 0.000 0.000 0.227 322 S C 1.992 176.562 174.600 -0.049 0.000 1.026 322 S CA 1.314 59.480 58.200 -0.056 0.000 0.981 322 S CB -0.236 62.942 63.200 -0.036 0.000 0.818 322 S HN 0.503 nan 8.310 nan 0.000 0.472 323 G N 0.629 109.379 108.800 -0.084 0.000 2.421 323 G HA2 -0.075 3.885 3.960 0.000 0.000 0.217 323 G HA3 -0.075 3.885 3.960 0.000 0.000 0.217 323 G C 1.439 176.305 174.900 -0.057 0.000 1.143 323 G CA 0.913 45.979 45.100 -0.057 0.000 0.784 323 G HN 0.461 nan 8.290 nan 0.000 0.541 324 V N 0.972 120.805 119.914 -0.136 0.000 2.295 324 V HA -0.141 3.979 4.120 0.000 0.000 0.246 324 V C 2.667 178.768 176.094 0.011 0.000 1.049 324 V CA 2.247 64.504 62.300 -0.072 0.000 1.024 324 V CB -0.320 31.429 31.823 -0.124 0.000 0.648 324 V HN 0.382 nan 8.190 nan 0.000 0.447 325 K N 1.052 121.450 120.400 -0.004 0.000 2.148 325 K HA -0.006 4.314 4.320 0.000 0.000 0.204 325 K C 2.019 178.672 176.600 0.088 0.000 1.050 325 K CA 1.529 57.846 56.287 0.049 0.000 0.942 325 K CB -0.612 31.898 32.500 0.016 0.000 0.724 325 K HN 0.369 nan 8.250 nan 0.000 0.446 326 A N 0.572 123.423 122.820 0.051 0.000 1.902 326 A HA -0.050 4.270 4.320 0.000 0.000 0.217 326 A C 2.365 179.990 177.584 0.068 0.000 1.181 326 A CA 1.942 54.011 52.037 0.054 0.000 0.623 326 A CB -0.995 18.029 19.000 0.039 0.000 0.818 326 A HN 0.419 nan 8.150 nan 0.000 0.443 327 A N -1.286 121.580 122.820 0.077 0.000 1.930 327 A HA -0.114 4.206 4.320 0.000 0.000 0.217 327 A C 2.013 179.656 177.584 0.098 0.000 1.175 327 A CA 1.953 54.037 52.037 0.078 0.000 0.627 327 A CB -0.797 18.253 19.000 0.084 0.000 0.815 327 A HN 0.712 nan 8.150 nan 0.000 0.443 328 H N -0.192 118.892 119.070 0.024 0.000 2.353 328 H HA -0.060 4.496 4.556 0.000 0.000 0.300 328 H C 1.990 177.336 175.328 0.030 0.000 1.090 328 H CA 1.829 57.892 56.048 0.026 0.000 1.327 328 H CB 0.107 29.883 29.762 0.023 0.000 1.383 328 H HN 0.366 nan 8.280 nan 0.000 0.508 329 E N 0.170 120.405 120.200 0.057 0.000 2.072 329 E HA -0.121 4.229 4.350 0.000 0.000 0.191 329 E C 2.389 178.989 176.600 -0.001 0.000 0.985 329 E CA 0.883 57.287 56.400 0.007 0.000 0.801 329 E CB -0.507 29.221 29.700 0.047 0.000 0.750 329 E HN 0.578 nan 8.360 nan 0.000 0.452 330 A N 1.492 124.329 122.820 0.028 0.000 1.851 330 A HA -0.199 4.121 4.320 0.000 0.000 0.216 330 A C 2.359 179.979 177.584 0.060 0.000 1.195 330 A CA 1.584 53.654 52.037 0.056 0.000 0.622 330 A CB -0.863 18.167 19.000 0.050 0.000 0.831 330 A HN 0.209 nan 8.150 nan 0.000 0.444 331 I N -0.948 119.622 120.570 -0.000 0.000 2.264 331 I HA -0.280 3.890 4.170 0.000 0.000 0.248 331 I C 2.717 178.827 176.117 -0.011 0.000 1.111 331 I CA 1.809 63.103 61.300 -0.010 0.000 1.382 331 I CB -0.366 37.597 38.000 -0.062 0.000 1.060 331 I HN 0.407 nan 8.210 nan 0.000 0.418 332 R N 0.619 121.061 120.500 -0.095 0.000 2.120 332 R HA -0.129 4.211 4.340 0.000 0.000 0.234 332 R C 2.011 178.302 176.300 -0.017 0.000 1.123 332 R CA 1.357 57.402 56.100 -0.091 0.000 0.975 332 R CB 0.052 30.265 30.300 -0.146 0.000 0.866 332 R HN 0.201 nan 8.270 nan 0.000 0.446 333 V N 0.355 120.279 119.914 0.016 0.000 3.471 333 V HA -0.054 4.066 4.120 0.000 0.000 0.258 333 V C 1.458 177.577 176.094 0.042 0.000 1.192 333 V CA 0.332 62.645 62.300 0.022 0.000 1.116 333 V CB -0.246 31.588 31.823 0.019 0.000 0.792 333 V HN 0.268 nan 8.190 nan 0.000 0.459 334 F N 2.024 121.955 119.950 -0.032 0.000 2.043 334 F HA -0.286 4.241 4.527 0.000 0.000 0.297 334 F C 2.242 178.029 175.800 -0.022 0.000 1.118 334 F CA 2.417 60.403 58.000 -0.023 0.000 1.202 334 F CB -0.379 38.608 39.000 -0.022 0.000 0.965 334 F HN 0.273 nan 8.300 nan 0.000 0.482 335 D N 0.346 120.686 120.400 -0.101 0.000 2.116 335 D HA -0.220 4.420 4.640 0.000 0.000 0.193 335 D C 2.285 178.452 176.300 -0.222 0.000 0.998 335 D CA 1.740 55.630 54.000 -0.184 0.000 0.836 335 D CB -0.766 40.024 40.800 -0.016 0.000 0.951 335 D HN 0.346 nan 8.370 nan 0.000 0.449 336 L N 1.522 122.658 121.223 -0.145 0.000 1.989 336 L HA -0.174 4.166 4.340 0.000 0.000 0.211 336 L C 2.102 178.874 176.870 -0.162 0.000 1.071 336 L CA 1.797 56.563 54.840 -0.124 0.000 0.749 336 L CB -0.366 41.645 42.059 -0.081 0.000 0.890 336 L HN -0.165 nan 8.230 nan 0.000 0.431 337 R N 0.052 120.436 120.500 -0.193 0.000 2.115 337 R HA -0.120 4.220 4.340 0.000 0.000 0.230 337 R C 2.225 178.364 176.300 -0.268 0.000 1.111 337 R CA 1.285 57.272 56.100 -0.189 0.000 0.976 337 R CB -0.900 29.315 30.300 -0.142 0.000 0.870 337 R HN 0.369 nan 8.270 nan 0.000 0.445 338 K N 1.348 121.462 120.400 -0.477 0.000 2.057 338 K HA -0.014 4.306 4.320 0.000 0.000 0.207 338 K C 1.835 178.273 176.600 -0.270 0.000 1.049 338 K CA 1.659 57.629 56.287 -0.528 0.000 0.931 338 K CB -0.362 31.551 32.500 -0.978 0.000 0.714 338 K HN 0.094 nan 8.250 nan 0.000 0.440 339 A N 0.471 123.159 122.820 -0.220 0.000 1.897 339 A HA -0.148 4.172 4.320 0.000 0.000 0.215 339 A C 2.101 179.621 177.584 -0.107 0.000 1.181 339 A CA 1.536 53.493 52.037 -0.134 0.000 0.620 339 A CB -0.518 18.417 19.000 -0.109 0.000 0.821 339 A HN 0.512 nan 8.150 nan 0.000 0.443 340 Q N -0.590 119.142 119.800 -0.114 0.000 2.119 340 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 340 Q C 2.037 177.992 176.000 -0.075 0.000 0.972 340 Q CA 1.391 57.141 55.803 -0.088 0.000 0.847 340 Q CB -0.250 28.433 28.738 -0.091 0.000 0.903 340 Q HN 0.800 nan 8.270 nan 0.000 0.433 341 N N 0.152 118.798 118.700 -0.090 0.000 2.270 341 N HA -0.094 4.646 4.740 0.000 0.000 0.181 341 N C -0.017 175.461 175.510 -0.053 0.000 1.016 341 N CA 0.323 53.333 53.050 -0.067 0.000 0.870 341 N CB 0.394 38.836 38.487 -0.075 0.000 0.979 341 N HN 0.181 nan 8.380 nan 0.000 0.431 342 D N 0.000 120.364 120.400 -0.060 0.000 6.856 342 D HA 0.000 4.640 4.640 0.000 0.000 0.175 342 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 342 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683