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 2wdq_1_J DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 R N 2.938 123.441 120.500 0.006 0.000 2.265 2 R HA 0.742 5.082 4.340 -0.000 0.000 0.314 2 R C -1.419 174.872 176.300 -0.015 0.000 1.053 2 R CA -0.397 55.711 56.100 0.013 0.000 0.931 2 R CB 0.902 31.211 30.300 0.014 0.000 1.024 2 R HN 0.842 nan 8.270 nan 0.000 0.457 3 L N 3.875 125.098 121.223 -0.001 0.000 2.309 3 L HA 0.382 4.721 4.340 -0.000 0.000 0.282 3 L C -0.150 176.631 176.870 -0.148 0.000 1.036 3 L CA -0.414 54.352 54.840 -0.123 0.000 0.806 3 L CB 1.734 43.739 42.059 -0.089 0.000 1.220 3 L HN 0.557 nan 8.230 nan 0.000 0.429 4 E N 2.887 122.898 120.200 -0.315 0.000 2.183 4 E HA 0.581 4.930 4.350 -0.000 0.000 0.271 4 E C -1.487 174.884 176.600 -0.382 0.000 0.919 4 E CA -0.477 55.811 56.400 -0.186 0.000 0.781 4 E CB 2.102 31.753 29.700 -0.082 0.000 1.140 4 E HN 0.238 nan 8.360 nan 0.000 0.402 5 F N 0.559 120.561 119.950 0.087 0.000 2.577 5 F HA 0.426 4.953 4.527 -0.000 0.000 0.318 5 F C 0.196 176.077 175.800 0.135 0.000 1.065 5 F CA -0.938 57.119 58.000 0.095 0.000 0.929 5 F CB 2.303 41.355 39.000 0.088 0.000 1.237 5 F HN 0.239 nan 8.300 nan 0.000 0.468 6 S N 3.247 119.127 115.700 0.300 0.000 2.659 6 S HA 0.767 5.237 4.470 -0.000 0.000 0.312 6 S C -1.137 173.614 174.600 0.252 0.000 1.114 6 S CA -0.380 57.962 58.200 0.236 0.000 1.063 6 S CB 0.148 63.431 63.200 0.139 0.000 0.996 6 S HN 0.511 nan 8.310 nan 0.000 0.478 7 I N 4.484 125.230 120.570 0.293 0.000 2.545 7 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 7 I C -0.835 175.447 176.117 0.275 0.000 1.040 7 I CA -1.072 60.386 61.300 0.263 0.000 1.068 7 I CB 1.788 39.914 38.000 0.210 0.000 1.251 7 I HN 0.658 nan 8.210 nan 0.000 0.424 8 Y N 6.369 126.735 120.300 0.110 0.000 2.465 8 Y HA 0.256 4.806 4.550 -0.000 0.000 0.331 8 Y C -0.127 175.850 175.900 0.128 0.000 1.102 8 Y CA 0.046 58.207 58.100 0.101 0.000 1.358 8 Y CB 0.310 38.812 38.460 0.069 0.000 1.213 8 Y HN 0.418 nan 8.280 nan 0.000 0.525 9 R N 5.753 126.255 120.500 0.004 0.000 2.562 9 R HA 0.376 4.716 4.340 -0.000 0.000 0.298 9 R C -2.066 174.253 176.300 0.031 0.000 0.961 9 R CA -1.168 54.977 56.100 0.075 0.000 0.881 9 R CB 1.563 31.900 30.300 0.062 0.000 1.159 9 R HN 0.808 nan 8.270 nan 0.000 0.450 10 Y N 1.815 122.117 120.300 0.002 0.000 2.333 10 Y HA 0.286 4.836 4.550 -0.000 0.000 0.319 10 Y C -1.609 174.313 175.900 0.036 0.000 1.200 10 Y CA -0.844 57.251 58.100 -0.009 0.000 1.084 10 Y CB 1.487 39.962 38.460 0.025 0.000 1.268 10 Y HN 0.583 nan 8.280 nan 0.000 0.422 11 N N 8.518 126.801 118.700 -0.695 0.000 2.504 11 N HA 0.413 5.153 4.740 -0.000 0.000 0.280 11 N C -2.490 172.590 175.510 -0.716 0.000 1.052 11 N CA -2.513 50.201 53.050 -0.560 0.000 0.887 11 N CB 2.639 40.982 38.487 -0.240 0.000 1.323 11 N HN 0.363 nan 8.380 nan 0.000 0.509 12 P HA -0.053 nan 4.420 nan 0.000 0.221 12 P C -0.062 177.131 177.300 -0.178 0.000 1.145 12 P CA 1.073 63.945 63.100 -0.379 0.000 0.795 12 P CB 0.487 32.143 31.700 -0.074 0.000 0.775 13 D N -1.125 119.180 120.400 -0.158 0.000 2.328 13 D HA 0.058 4.698 4.640 -0.000 0.000 0.226 13 D C 1.455 177.702 176.300 -0.088 0.000 1.066 13 D CA 0.260 54.206 54.000 -0.089 0.000 0.861 13 D CB 0.690 41.452 40.800 -0.064 0.000 0.912 13 D HN 0.126 nan 8.370 nan 0.000 0.521 14 V N -0.350 119.488 119.914 -0.128 0.000 3.161 14 V HA 0.022 4.142 4.120 -0.000 0.000 0.228 14 V C 0.105 176.148 176.094 -0.085 0.000 1.415 14 V CA 0.124 62.367 62.300 -0.094 0.000 1.285 14 V CB 1.240 33.007 31.823 -0.093 0.000 1.100 14 V HN -0.035 nan 8.190 nan 0.000 0.478 15 D N 1.125 121.445 120.400 -0.135 0.000 2.210 15 D HA 0.180 4.820 4.640 -0.000 0.000 0.249 15 D C 0.238 176.552 176.300 0.024 0.000 1.062 15 D CA -0.177 53.787 54.000 -0.060 0.000 0.891 15 D CB 2.273 43.037 40.800 -0.059 0.000 1.186 15 D HN 0.058 nan 8.370 nan 0.000 0.432 16 D N 0.839 121.271 120.400 0.053 0.000 2.149 16 D HA -0.001 4.639 4.640 -0.000 0.000 0.201 16 D C -0.068 176.318 176.300 0.143 0.000 0.972 16 D CA 0.645 54.692 54.000 0.078 0.000 0.835 16 D CB 0.572 41.396 40.800 0.041 0.000 0.966 16 D HN 0.484 nan 8.370 nan 0.000 0.476 17 A N -0.481 122.428 122.820 0.149 0.000 2.602 17 A HA 0.622 4.942 4.320 -0.000 0.000 0.290 17 A C -2.721 174.945 177.584 0.136 0.000 1.114 17 A CA -1.131 50.976 52.037 0.116 0.000 0.683 17 A CB 1.123 20.138 19.000 0.024 0.000 1.281 17 A HN -0.129 nan 8.150 nan 0.000 0.416 18 P HA 0.459 nan 4.420 nan 0.000 0.272 18 P C -0.738 176.433 177.300 -0.216 0.000 1.223 18 P CA -0.019 62.969 63.100 -0.188 0.000 0.784 18 P CB 0.453 31.820 31.700 -0.554 0.000 0.923 19 R N 0.990 121.337 120.500 -0.256 0.000 2.855 19 R HA 0.773 5.113 4.340 -0.000 0.000 0.266 19 R C -0.823 175.385 176.300 -0.154 0.000 1.034 19 R CA -1.046 54.962 56.100 -0.153 0.000 0.944 19 R CB 0.916 31.173 30.300 -0.071 0.000 1.219 19 R HN 0.159 nan 8.270 nan 0.000 0.474 20 M N 1.412 120.981 119.600 -0.052 0.000 2.404 20 M HA 0.348 4.828 4.480 -0.000 0.000 0.338 20 M C -0.631 175.686 176.300 0.028 0.000 1.150 20 M CA -0.376 54.938 55.300 0.024 0.000 1.016 20 M CB 1.487 34.122 32.600 0.058 0.000 1.672 20 M HN 0.700 nan 8.290 nan 0.000 0.448 21 Q N 1.412 121.256 119.800 0.073 0.000 2.356 21 Q HA 0.370 4.710 4.340 -0.000 0.000 0.270 21 Q C -1.560 174.444 176.000 0.008 0.000 1.058 21 Q CA -0.666 55.132 55.803 -0.009 0.000 0.802 21 Q CB 2.123 30.828 28.738 -0.056 0.000 1.303 21 Q HN 0.540 nan 8.270 nan 0.000 0.444 22 D N 2.560 122.904 120.400 -0.093 0.000 2.256 22 D HA 0.314 4.954 4.640 -0.000 0.000 0.250 22 D C -1.175 175.030 176.300 -0.157 0.000 1.093 22 D CA 0.467 54.459 54.000 -0.012 0.000 0.882 22 D CB 0.606 41.403 40.800 -0.006 0.000 1.185 22 D HN 0.356 nan 8.370 nan 0.000 0.437 23 Y N -0.211 120.173 120.300 0.140 0.000 2.545 23 Y HA 0.418 4.968 4.550 -0.000 0.000 0.348 23 Y C 0.501 176.529 175.900 0.214 0.000 1.002 23 Y CA -0.782 57.405 58.100 0.145 0.000 1.039 23 Y CB 2.335 40.863 38.460 0.113 0.000 1.271 23 Y HN 0.068 nan 8.280 nan 0.000 0.467 24 T N 3.100 117.849 114.554 0.324 0.000 2.887 24 T HA 0.629 4.979 4.350 -0.000 0.000 0.288 24 T C -1.867 172.990 174.700 0.261 0.000 1.021 24 T CA -0.543 61.710 62.100 0.255 0.000 1.000 24 T CB 1.284 70.234 68.868 0.136 0.000 1.034 24 T HN 0.377 nan 8.240 nan 0.000 0.467 25 L N 2.893 124.271 121.223 0.259 0.000 2.476 25 L HA 0.485 4.825 4.340 -0.000 0.000 0.269 25 L C -0.796 176.155 176.870 0.136 0.000 0.965 25 L CA -0.528 54.434 54.840 0.204 0.000 0.845 25 L CB 1.828 44.055 42.059 0.280 0.000 1.259 25 L HN 0.437 nan 8.230 nan 0.000 0.403 26 E N 3.607 123.861 120.200 0.090 0.000 2.324 26 E HA 0.562 4.912 4.350 -0.000 0.000 0.271 26 E C -0.531 176.105 176.600 0.059 0.000 1.028 26 E CA 0.030 56.468 56.400 0.062 0.000 0.890 26 E CB 1.462 31.190 29.700 0.046 0.000 1.004 26 E HN 0.677 nan 8.360 nan 0.000 0.431 27 A N 2.989 125.839 122.820 0.050 0.000 2.386 27 A HA 0.331 4.651 4.320 -0.000 0.000 0.308 27 A C -0.497 177.104 177.584 0.029 0.000 1.128 27 A CA -0.815 51.248 52.037 0.044 0.000 0.789 27 A CB 1.212 20.243 19.000 0.052 0.000 1.325 27 A HN 0.468 nan 8.150 nan 0.000 0.437 28 D N 0.345 120.760 120.400 0.024 0.000 2.383 28 D HA 0.064 4.704 4.640 -0.000 0.000 0.252 28 D C 1.053 177.361 176.300 0.014 0.000 1.166 28 D CA 0.309 54.319 54.000 0.017 0.000 0.879 28 D CB 0.908 41.717 40.800 0.015 0.000 1.164 28 D HN 0.608 nan 8.370 nan 0.000 0.462 29 E N 2.234 122.440 120.200 0.010 0.000 2.097 29 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 29 E C 1.433 178.036 176.600 0.005 0.000 1.000 29 E CA 1.176 57.580 56.400 0.007 0.000 0.804 29 E CB -0.024 29.679 29.700 0.005 0.000 0.740 29 E HN 0.657 nan 8.360 nan 0.000 0.454 30 G N 0.331 109.135 108.800 0.006 0.000 3.141 30 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.218 30 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.218 30 G C 0.465 175.369 174.900 0.006 0.000 1.170 30 G CA -0.388 44.715 45.100 0.005 0.000 0.769 30 G HN 0.009 nan 8.290 nan 0.000 0.546 31 R N 0.406 120.910 120.500 0.007 0.000 2.670 31 R HA 0.381 4.721 4.340 -0.000 0.000 0.289 31 R C -2.063 174.242 176.300 0.009 0.000 0.965 31 R CA -0.659 55.446 56.100 0.008 0.000 0.899 31 R CB 1.595 31.901 30.300 0.010 0.000 1.173 31 R HN -0.061 nan 8.270 nan 0.000 0.456 32 D N 5.562 125.966 120.400 0.008 0.000 2.427 32 D HA 0.199 4.839 4.640 -0.000 0.000 0.226 32 D C 0.302 176.608 176.300 0.010 0.000 1.076 32 D CA -0.447 53.559 54.000 0.009 0.000 0.849 32 D CB 0.863 41.666 40.800 0.004 0.000 1.052 32 D HN 0.514 nan 8.370 nan 0.000 0.515 33 M N 0.787 120.397 119.600 0.017 0.000 2.245 33 M HA 0.465 4.945 4.480 -0.000 0.000 0.292 33 M C -0.239 176.069 176.300 0.013 0.000 1.176 33 M CA -0.653 54.656 55.300 0.015 0.000 1.035 33 M CB 1.025 33.636 32.600 0.019 0.000 1.440 33 M HN -0.023 nan 8.290 nan 0.000 0.494 34 M N 1.587 121.189 119.600 0.003 0.000 2.288 34 M HA 0.201 4.681 4.480 -0.000 0.000 0.334 34 M C 0.783 177.077 176.300 -0.010 0.000 1.150 34 M CA -0.613 54.685 55.300 -0.004 0.000 1.118 34 M CB 0.911 33.503 32.600 -0.013 0.000 1.501 34 M HN 0.982 nan 8.290 nan 0.000 0.462 35 L N 2.716 123.932 121.223 -0.012 0.000 2.043 35 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 35 L C 1.878 178.673 176.870 -0.125 0.000 1.075 35 L CA 1.855 56.677 54.840 -0.031 0.000 0.752 35 L CB -0.802 41.242 42.059 -0.025 0.000 0.891 35 L HN 0.740 nan 8.230 nan 0.000 0.432 36 L N -0.380 120.771 121.223 -0.120 0.000 2.079 36 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 36 L C 2.088 178.884 176.870 -0.125 0.000 1.081 36 L CA 1.999 56.747 54.840 -0.154 0.000 0.752 36 L CB -1.040 40.974 42.059 -0.074 0.000 0.896 36 L HN 0.375 nan 8.230 nan 0.000 0.433 37 D N -0.170 120.188 120.400 -0.070 0.000 2.123 37 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 37 D C 2.161 178.415 176.300 -0.078 0.000 0.992 37 D CA 1.563 55.535 54.000 -0.046 0.000 0.833 37 D CB -0.159 40.631 40.800 -0.017 0.000 0.954 37 D HN 0.529 nan 8.370 nan 0.000 0.455 38 A N 0.901 123.656 122.820 -0.109 0.000 1.873 38 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 38 A C 2.454 179.837 177.584 -0.336 0.000 1.186 38 A CA 0.823 52.757 52.037 -0.172 0.000 0.616 38 A CB -0.811 18.115 19.000 -0.124 0.000 0.823 38 A HN 0.172 nan 8.150 nan 0.000 0.442 39 L N -0.466 120.499 121.223 -0.429 0.000 2.012 39 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 39 L C 2.523 179.238 176.870 -0.258 0.000 1.073 39 L CA 1.460 55.950 54.840 -0.582 0.000 0.748 39 L CB -0.582 40.853 42.059 -1.041 0.000 0.891 39 L HN 0.388 nan 8.230 nan 0.000 0.431 40 I N -0.551 119.966 120.570 -0.087 0.000 2.208 40 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 40 I C 2.613 178.749 176.117 0.032 0.000 1.097 40 I CA 1.466 62.833 61.300 0.112 0.000 1.363 40 I CB -0.300 37.755 38.000 0.091 0.000 1.051 40 I HN 0.392 nan 8.210 nan 0.000 0.413 41 Q N 0.311 120.088 119.800 -0.038 0.000 2.119 41 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 41 Q C 2.379 178.349 176.000 -0.050 0.000 0.972 41 Q CA 1.136 56.920 55.803 -0.032 0.000 0.847 41 Q CB -0.054 28.666 28.738 -0.030 0.000 0.903 41 Q HN 0.539 nan 8.270 nan 0.000 0.433 42 L N 0.706 121.846 121.223 -0.139 0.000 2.131 42 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 42 L C 2.465 179.300 176.870 -0.058 0.000 1.092 42 L CA 1.128 55.864 54.840 -0.173 0.000 0.759 42 L CB -0.347 41.422 42.059 -0.484 0.000 0.903 42 L HN 0.168 nan 8.230 nan 0.000 0.435 43 K N 0.506 120.909 120.400 0.004 0.000 2.211 43 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 43 K C 1.792 178.414 176.600 0.037 0.000 1.050 43 K CA 0.977 57.298 56.287 0.058 0.000 0.945 43 K CB 0.142 32.712 32.500 0.117 0.000 0.732 43 K HN 0.348 nan 8.250 nan 0.000 0.451 44 E N 0.205 120.422 120.200 0.029 0.000 2.204 44 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 44 E C 1.782 178.401 176.600 0.033 0.000 0.990 44 E CA 1.122 57.537 56.400 0.025 0.000 0.821 44 E CB 0.127 29.839 29.700 0.020 0.000 0.750 44 E HN 0.223 nan 8.360 nan 0.000 0.477 45 K N 0.559 120.987 120.400 0.045 0.000 2.276 45 K HA -0.054 4.266 4.320 -0.000 0.000 0.198 45 K C 0.036 176.688 176.600 0.087 0.000 1.052 45 K CA 0.677 57.003 56.287 0.065 0.000 0.984 45 K CB 0.666 33.215 32.500 0.081 0.000 0.836 45 K HN -0.125 nan 8.250 nan 0.000 0.490 46 D N 0.406 120.870 120.400 0.107 0.000 2.408 46 D HA 0.238 4.878 4.640 -0.000 0.000 0.261 46 D C -2.259 174.090 176.300 0.081 0.000 1.190 46 D CA -2.534 51.542 54.000 0.126 0.000 0.910 46 D CB 1.756 42.713 40.800 0.263 0.000 1.097 46 D HN -0.101 nan 8.370 nan 0.000 0.522 47 P HA -0.116 nan 4.420 nan 0.000 0.221 47 P C 1.136 178.442 177.300 0.011 0.000 1.145 47 P CA 0.868 63.979 63.100 0.019 0.000 0.795 47 P CB 0.203 31.909 31.700 0.009 0.000 0.775 48 S N -1.593 114.127 115.700 0.033 0.000 2.603 48 S HA 0.009 4.479 4.470 -0.000 0.000 0.220 48 S C 0.703 175.327 174.600 0.040 0.000 0.967 48 S CA -0.253 57.962 58.200 0.024 0.000 0.920 48 S CB -1.047 62.170 63.200 0.029 0.000 0.773 48 S HN -0.009 nan 8.310 nan 0.000 0.529 49 L N 3.105 124.368 121.223 0.067 0.000 2.369 49 L HA 0.458 4.797 4.340 -0.000 0.000 0.279 49 L C -0.591 176.313 176.870 0.057 0.000 1.108 49 L CA 0.260 55.163 54.840 0.106 0.000 0.852 49 L CB 0.644 42.774 42.059 0.117 0.000 1.169 49 L HN 0.102 nan 8.230 nan 0.000 0.452 50 S N 5.996 121.736 115.700 0.066 0.000 2.472 50 S HA 0.848 5.318 4.470 -0.000 0.000 0.303 50 S C -0.873 173.771 174.600 0.073 0.000 1.099 50 S CA -0.348 57.812 58.200 -0.067 0.000 1.077 50 S CB 0.908 64.086 63.200 -0.037 0.000 1.031 50 S HN 0.528 nan 8.310 nan 0.000 0.487 51 F N -0.609 119.334 119.950 -0.011 0.000 2.713 51 F HA 0.628 5.155 4.527 -0.000 0.000 0.311 51 F C -0.796 174.995 175.800 -0.014 0.000 1.141 51 F CA -1.475 56.516 58.000 -0.016 0.000 0.939 51 F CB 0.996 39.974 39.000 -0.038 0.000 1.325 51 F HN 0.254 nan 8.300 nan 0.000 0.453 52 R N 2.002 122.616 120.500 0.190 0.000 2.404 52 R HA 0.749 5.089 4.340 -0.000 0.000 0.291 52 R C -0.503 175.908 176.300 0.184 0.000 1.025 52 R CA -0.969 55.192 56.100 0.101 0.000 0.991 52 R CB 1.450 31.792 30.300 0.071 0.000 1.053 52 R HN 0.858 nan 8.270 nan 0.000 0.479 53 R N 0.146 120.715 120.500 0.114 0.000 2.712 53 R HA 0.370 4.710 4.340 -0.000 0.000 0.272 53 R C -1.200 175.135 176.300 0.059 0.000 1.032 53 R CA -0.637 55.531 56.100 0.114 0.000 0.874 53 R CB 1.382 31.794 30.300 0.187 0.000 1.256 53 R HN 0.651 nan 8.270 nan 0.000 0.468 54 S N -0.475 115.253 115.700 0.047 0.000 5.328 54 S HA 0.005 4.475 4.470 -0.000 0.000 0.141 54 S C 1.451 176.066 174.600 0.025 0.000 1.049 54 S CA 0.570 58.788 58.200 0.030 0.000 1.374 54 S CB -0.841 62.373 63.200 0.023 0.000 2.027 54 S HN 0.849 nan 8.310 nan 0.000 0.659 55 C N 4.296 123.608 119.300 0.020 0.000 2.448 55 C HA 0.331 4.791 4.460 -0.000 0.000 0.280 55 C C 1.517 176.515 174.990 0.013 0.000 1.398 55 C CA 1.259 60.286 59.018 0.015 0.000 1.774 55 C CB -1.550 26.197 27.740 0.011 0.000 1.888 55 C HN 0.979 nan 8.230 nan 0.000 0.519 56 R N 2.103 122.613 120.500 0.016 0.000 3.741 56 R HA -0.263 4.077 4.340 -0.000 0.000 0.292 56 R C 0.085 176.387 176.300 0.004 0.000 1.176 56 R CA 2.099 58.206 56.100 0.012 0.000 0.794 56 R CB -3.438 26.871 30.300 0.016 0.000 1.213 56 R HN 0.895 nan 8.270 nan 0.000 0.494 57 E N -2.073 118.128 120.200 0.002 0.000 2.846 57 E HA 0.311 4.661 4.350 -0.000 0.000 0.211 57 E C 0.863 177.459 176.600 -0.006 0.000 0.975 57 E CA -0.401 55.998 56.400 -0.002 0.000 1.211 57 E CB 0.290 29.991 29.700 0.001 0.000 1.052 57 E HN 0.704 nan 8.360 nan 0.000 0.487 58 G N 0.756 109.552 108.800 -0.008 0.000 2.147 58 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 58 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 58 G C 0.684 175.574 174.900 -0.017 0.000 1.005 58 G CA 0.458 45.549 45.100 -0.015 0.000 0.713 58 G HN 0.278 nan 8.290 nan 0.000 0.515 59 V N -0.377 119.531 119.914 -0.010 0.000 3.307 59 V HA -0.018 4.102 4.120 -0.000 0.000 0.244 59 V C 2.796 178.887 176.094 -0.004 0.000 1.196 59 V CA 1.685 63.979 62.300 -0.010 0.000 1.132 59 V CB 0.220 32.041 31.823 -0.004 0.000 0.875 59 V HN 1.065 nan 8.190 nan 0.000 0.468 60 C N 0.258 119.559 119.300 0.002 0.000 2.495 60 C HA 0.491 4.951 4.460 -0.000 0.000 0.275 60 C C 2.098 177.095 174.990 0.011 0.000 1.392 60 C CA 0.335 59.359 59.018 0.010 0.000 1.766 60 C CB -0.394 27.355 27.740 0.015 0.000 1.933 60 C HN 0.899 nan 8.230 nan 0.000 0.519 61 G N 0.659 109.460 108.800 0.001 0.000 2.157 61 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 61 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 61 G C 0.961 175.860 174.900 -0.001 0.000 0.979 61 G CA 0.694 45.790 45.100 -0.007 0.000 0.650 61 G HN 0.564 nan 8.290 nan 0.000 0.529 62 S N 0.848 116.556 115.700 0.014 0.000 2.368 62 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 62 S C 1.439 176.052 174.600 0.021 0.000 1.029 62 S CA 1.569 59.787 58.200 0.029 0.000 0.988 62 S CB -0.106 63.119 63.200 0.041 0.000 0.838 62 S HN 0.854 nan 8.310 nan 0.000 0.462 63 D N 0.985 121.392 120.400 0.012 0.000 3.058 63 D HA 0.249 4.888 4.640 -0.000 0.000 0.272 63 D C 0.317 176.601 176.300 -0.026 0.000 1.350 63 D CA -0.383 53.625 54.000 0.013 0.000 0.863 63 D CB -0.546 40.271 40.800 0.028 0.000 1.064 63 D HN 0.149 nan 8.370 nan 0.000 0.488 64 G N 0.559 109.330 108.800 -0.048 0.000 2.365 64 G HA2 0.451 4.411 3.960 -0.000 0.000 0.249 64 G HA3 0.451 4.411 3.960 -0.000 0.000 0.249 64 G C -0.304 174.555 174.900 -0.068 0.000 1.288 64 G CA -0.174 44.883 45.100 -0.073 0.000 0.887 64 G HN 0.366 nan 8.290 nan 0.000 0.524 65 L N 1.496 122.679 121.223 -0.066 0.000 2.409 65 L HA 0.410 4.750 4.340 -0.000 0.000 0.255 65 L C -0.231 176.605 176.870 -0.057 0.000 1.027 65 L CA -1.149 53.651 54.840 -0.065 0.000 0.834 65 L CB 2.434 44.454 42.059 -0.065 0.000 1.426 65 L HN 0.466 nan 8.230 nan 0.000 0.411 66 N N 2.210 120.875 118.700 -0.059 0.000 2.439 66 N HA 0.441 5.181 4.740 -0.000 0.000 0.249 66 N C -1.513 173.984 175.510 -0.021 0.000 1.003 66 N CA -0.304 52.723 53.050 -0.038 0.000 0.942 66 N CB 0.845 39.303 38.487 -0.048 0.000 1.115 66 N HN 0.522 nan 8.380 nan 0.000 0.505 67 M N 2.813 122.408 119.600 -0.010 0.000 2.114 67 M HA 0.223 4.703 4.480 -0.000 0.000 0.332 67 M C 0.089 176.395 176.300 0.010 0.000 1.014 67 M CA -0.606 54.697 55.300 0.004 0.000 0.956 67 M CB 1.011 33.611 32.600 0.000 0.000 1.551 67 M HN 0.387 nan 8.290 nan 0.000 0.427 68 N N 2.520 121.231 118.700 0.018 0.000 2.721 68 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 68 N C 0.745 176.264 175.510 0.015 0.000 1.072 68 N CA 1.627 54.685 53.050 0.015 0.000 0.710 68 N CB -1.117 37.373 38.487 0.006 0.000 0.993 68 N HN 1.212 nan 8.380 nan 0.000 0.547 69 G N -1.336 107.474 108.800 0.017 0.000 2.199 69 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.254 69 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.254 69 G C 0.005 174.920 174.900 0.025 0.000 0.982 69 G CA 0.738 45.851 45.100 0.022 0.000 0.632 69 G HN 0.681 nan 8.290 nan 0.000 0.529 70 K N 0.730 121.139 120.400 0.014 0.000 2.376 70 K HA 0.470 4.790 4.320 -0.000 0.000 0.257 70 K C -0.254 176.345 176.600 -0.001 0.000 0.939 70 K CA -0.918 55.376 56.287 0.012 0.000 0.809 70 K CB 0.527 33.031 32.500 0.007 0.000 1.121 70 K HN 0.062 nan 8.250 nan 0.000 0.425 71 N N 1.404 120.102 118.700 -0.002 0.000 2.395 71 N HA 0.257 4.997 4.740 -0.000 0.000 0.246 71 N C -0.014 175.477 175.510 -0.032 0.000 1.246 71 N CA 0.598 53.634 53.050 -0.023 0.000 0.879 71 N CB 1.370 39.839 38.487 -0.029 0.000 1.098 71 N HN 0.851 nan 8.380 nan 0.000 0.444 72 G N -0.324 108.451 108.800 -0.042 0.000 2.430 72 G HA2 0.410 4.370 3.960 -0.000 0.000 0.300 72 G HA3 0.410 4.370 3.960 -0.000 0.000 0.300 72 G C -1.672 173.200 174.900 -0.047 0.000 1.330 72 G CA -0.795 44.280 45.100 -0.041 0.000 0.813 72 G HN 0.366 nan 8.290 nan 0.000 0.487 73 L N 1.088 122.285 121.223 -0.042 0.000 2.282 73 L HA 0.529 4.869 4.340 -0.000 0.000 0.288 73 L C 1.719 178.565 176.870 -0.040 0.000 1.033 73 L CA -0.476 54.340 54.840 -0.041 0.000 0.807 73 L CB 1.767 43.804 42.059 -0.036 0.000 1.209 73 L HN 0.814 nan 8.230 nan 0.000 0.423 74 A N 2.152 124.942 122.820 -0.050 0.000 1.972 74 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 74 A C 2.185 179.739 177.584 -0.051 0.000 1.169 74 A CA 1.881 53.878 52.037 -0.065 0.000 0.635 74 A CB -0.839 18.092 19.000 -0.116 0.000 0.810 74 A HN 1.009 nan 8.150 nan 0.000 0.446 75 C N -0.924 118.354 119.300 -0.037 0.000 2.432 75 C HA 0.244 4.704 4.460 -0.000 0.000 0.282 75 C C 1.777 176.756 174.990 -0.019 0.000 1.388 75 C CA 0.538 59.542 59.018 -0.024 0.000 1.777 75 C CB -1.571 26.162 27.740 -0.011 0.000 1.882 75 C HN 0.715 nan 8.230 nan 0.000 0.520 76 I N -1.678 118.880 120.570 -0.021 0.000 3.966 76 I HA 0.308 4.478 4.170 -0.000 0.000 0.324 76 I C -0.450 175.658 176.117 -0.016 0.000 1.517 76 I CA -0.062 61.228 61.300 -0.016 0.000 1.117 76 I CB -0.208 37.782 38.000 -0.017 0.000 1.190 76 I HN -0.038 nan 8.210 nan 0.000 0.466 77 T N 4.372 118.915 114.554 -0.018 0.000 2.753 77 T HA 0.428 4.778 4.350 -0.000 0.000 0.297 77 T C -2.564 172.133 174.700 -0.006 0.000 0.981 77 T CA -1.160 60.932 62.100 -0.013 0.000 0.956 77 T CB 1.124 69.983 68.868 -0.015 0.000 0.936 77 T HN 0.044 nan 8.240 nan 0.000 0.463 78 P HA 0.236 nan 4.420 nan 0.000 0.275 78 P C 1.009 178.313 177.300 0.007 0.000 1.227 78 P CA -0.611 62.490 63.100 0.002 0.000 0.781 78 P CB 0.557 32.256 31.700 -0.001 0.000 0.906 79 I N 1.825 122.405 120.570 0.018 0.000 2.335 79 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 79 I C 2.044 178.159 176.117 -0.004 0.000 1.129 79 I CA 2.096 63.410 61.300 0.023 0.000 1.402 79 I CB -1.585 36.441 38.000 0.043 0.000 1.069 79 I HN 0.382 nan 8.210 nan 0.000 0.424 80 S N 1.127 116.824 115.700 -0.004 0.000 2.442 80 S HA -0.049 4.421 4.470 -0.000 0.000 0.236 80 S C 2.075 176.667 174.600 -0.014 0.000 1.007 80 S CA 0.841 59.034 58.200 -0.012 0.000 0.965 80 S CB -0.385 62.811 63.200 -0.008 0.000 0.773 80 S HN 0.399 nan 8.310 nan 0.000 0.504 81 A N 0.860 123.674 122.820 -0.010 0.000 2.123 81 A HA 0.440 4.760 4.320 -0.000 0.000 0.214 81 A C 2.025 179.601 177.584 -0.014 0.000 1.152 81 A CA 0.523 52.553 52.037 -0.011 0.000 0.728 81 A CB -0.389 18.607 19.000 -0.008 0.000 0.814 81 A HN 0.565 nan 8.150 nan 0.000 0.464 82 L N -1.320 119.892 121.223 -0.017 0.000 2.575 82 L HA 0.167 4.507 4.340 -0.000 0.000 0.228 82 L C 0.530 177.369 176.870 -0.051 0.000 1.075 82 L CA -0.185 54.640 54.840 -0.025 0.000 0.867 82 L CB -0.055 41.998 42.059 -0.010 0.000 1.097 82 L HN 0.208 nan 8.230 nan 0.000 0.485 83 N N 1.831 120.497 118.700 -0.057 0.000 2.402 83 N HA 0.121 4.861 4.740 -0.000 0.000 0.252 83 N C -0.858 174.615 175.510 -0.061 0.000 1.118 83 N CA 0.229 53.230 53.050 -0.083 0.000 0.945 83 N CB 0.429 38.867 38.487 -0.080 0.000 1.147 83 N HN 0.133 nan 8.380 nan 0.000 0.495 84 Q N 3.691 123.453 119.800 -0.064 0.000 2.322 84 Q HA 0.432 4.772 4.340 -0.000 0.000 0.265 84 Q C -2.154 173.818 176.000 -0.047 0.000 0.985 84 Q CA -1.998 53.777 55.803 -0.045 0.000 0.849 84 Q CB 1.777 30.493 28.738 -0.035 0.000 1.274 84 Q HN 0.512 nan 8.270 nan 0.000 0.449 85 P HA -0.090 nan 4.420 nan 0.000 0.262 85 P C 0.579 177.860 177.300 -0.031 0.000 1.182 85 P CA 0.969 64.049 63.100 -0.034 0.000 0.761 85 P CB 0.463 32.148 31.700 -0.024 0.000 0.795 86 G N 1.799 110.579 108.800 -0.033 0.000 2.166 86 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 86 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 86 G C 0.043 174.926 174.900 -0.028 0.000 0.986 86 G CA 0.533 45.617 45.100 -0.027 0.000 0.683 86 G HN 0.614 nan 8.290 nan 0.000 0.527 87 K N -0.556 119.820 120.400 -0.040 0.000 2.395 87 K HA 0.616 4.936 4.320 -0.000 0.000 0.247 87 K C -0.024 176.541 176.600 -0.059 0.000 0.973 87 K CA -0.940 55.325 56.287 -0.037 0.000 0.828 87 K CB 1.564 34.046 32.500 -0.031 0.000 1.272 87 K HN 0.129 nan 8.250 nan 0.000 0.439 88 K N 1.227 121.600 120.400 -0.045 0.000 2.118 88 K HA 0.364 4.684 4.320 -0.000 0.000 0.267 88 K C -0.362 176.194 176.600 -0.073 0.000 0.991 88 K CA -0.441 55.808 56.287 -0.064 0.000 0.916 88 K CB 0.858 33.354 32.500 -0.007 0.000 1.041 88 K HN 0.365 nan 8.250 nan 0.000 0.455 89 I N 2.934 123.411 120.570 -0.155 0.000 2.421 89 I HA 0.005 4.175 4.170 -0.000 0.000 0.291 89 I C -0.431 175.722 176.117 0.060 0.000 1.089 89 I CA -0.401 60.839 61.300 -0.099 0.000 1.354 89 I CB 0.478 38.317 38.000 -0.269 0.000 1.413 89 I HN 0.174 nan 8.210 nan 0.000 0.513 90 V N 8.503 128.455 119.914 0.063 0.000 2.383 90 V HA 0.393 4.513 4.120 -0.000 0.000 0.275 90 V C 0.139 176.287 176.094 0.091 0.000 1.036 90 V CA -0.346 62.009 62.300 0.092 0.000 0.889 90 V CB 1.175 33.036 31.823 0.064 0.000 0.985 90 V HN 0.459 nan 8.190 nan 0.000 0.459 91 I N 6.125 126.764 120.570 0.115 0.000 2.418 91 I HA 0.633 4.803 4.170 -0.000 0.000 0.287 91 I C 0.050 176.207 176.117 0.067 0.000 1.008 91 I CA -0.423 60.919 61.300 0.070 0.000 1.104 91 I CB 1.603 39.633 38.000 0.049 0.000 1.264 91 I HN 0.537 nan 8.210 nan 0.000 0.438 92 R N 5.615 126.112 120.500 -0.004 0.000 2.799 92 R HA 0.571 4.911 4.340 -0.000 0.000 0.270 92 R C -2.801 173.383 176.300 -0.193 0.000 1.010 92 R CA -1.823 54.218 56.100 -0.098 0.000 0.916 92 R CB 2.064 32.309 30.300 -0.092 0.000 1.228 92 R HN 0.227 nan 8.270 nan 0.000 0.469 93 P HA 0.092 nan 4.420 nan 0.000 0.274 93 P C -0.371 176.803 177.300 -0.211 0.000 1.246 93 P CA -0.365 62.566 63.100 -0.282 0.000 0.795 93 P CB 0.454 31.920 31.700 -0.389 0.000 1.006 94 L N 1.990 123.127 121.223 -0.143 0.000 2.559 94 L HA 0.068 4.408 4.340 -0.000 0.000 0.282 94 L C -1.844 174.963 176.870 -0.105 0.000 1.232 94 L CA -1.291 53.488 54.840 -0.101 0.000 0.885 94 L CB -0.738 41.260 42.059 -0.101 0.000 1.131 94 L HN 0.254 nan 8.230 nan 0.000 0.498 95 P HA 0.148 nan 4.420 nan 0.000 0.274 95 P C 0.735 177.978 177.300 -0.095 0.000 1.231 95 P CA 0.330 63.345 63.100 -0.143 0.000 0.790 95 P CB 1.082 32.693 31.700 -0.147 0.000 0.951 96 G N 0.577 109.225 108.800 -0.253 0.000 2.284 96 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.247 96 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.247 96 G C -0.136 174.750 174.900 -0.022 0.000 1.012 96 G CA -0.172 44.825 45.100 -0.172 0.000 0.618 96 G HN 0.451 nan 8.290 nan 0.000 0.521 97 L N 1.593 122.811 121.223 -0.009 0.000 2.360 97 L HA 0.539 4.879 4.340 -0.000 0.000 0.271 97 L C -1.897 174.957 176.870 -0.027 0.000 1.057 97 L CA -2.320 52.524 54.840 0.007 0.000 0.803 97 L CB 1.170 43.240 42.059 0.017 0.000 1.207 97 L HN -0.116 nan 8.230 nan 0.000 0.445 98 P HA 0.045 nan 4.420 nan 0.000 0.268 98 P C -0.814 176.486 177.300 -0.000 0.000 1.204 98 P CA -0.207 62.888 63.100 -0.008 0.000 0.768 98 P CB 0.529 32.238 31.700 0.015 0.000 0.842 99 V N 5.294 125.206 119.914 -0.004 0.000 2.432 99 V HA 0.107 4.227 4.120 -0.000 0.000 0.271 99 V C 1.701 177.876 176.094 0.136 0.000 1.046 99 V CA 0.144 62.474 62.300 0.050 0.000 0.945 99 V CB 0.594 32.460 31.823 0.072 0.000 0.992 99 V HN 0.529 nan 8.190 nan 0.000 0.471 100 I N 3.324 123.981 120.570 0.144 0.000 2.277 100 I HA 0.093 4.263 4.170 -0.000 0.000 0.243 100 I C 1.105 177.361 176.117 0.231 0.000 1.094 100 I CA 0.799 62.199 61.300 0.165 0.000 1.393 100 I CB 0.156 38.219 38.000 0.106 0.000 1.078 100 I HN 0.619 nan 8.210 nan 0.000 0.417 101 R N 0.524 121.158 120.500 0.222 0.000 2.647 101 R HA 0.158 4.498 4.340 -0.000 0.000 0.260 101 R C -0.700 175.731 176.300 0.217 0.000 1.154 101 R CA -0.358 55.863 56.100 0.202 0.000 1.029 101 R CB 0.499 30.854 30.300 0.091 0.000 1.262 101 R HN 0.073 nan 8.270 nan 0.000 0.437 102 D N 2.320 122.888 120.400 0.279 0.000 4.049 102 D HA -0.323 4.317 4.640 -0.000 0.000 0.154 102 D C 0.645 177.124 176.300 0.299 0.000 0.764 102 D CA 2.403 56.582 54.000 0.298 0.000 1.058 102 D CB -0.572 40.349 40.800 0.203 0.000 0.472 102 D HN 0.557 nan 8.370 nan 0.000 0.449 103 L N 0.670 122.014 121.223 0.203 0.000 2.653 103 L HA 0.208 4.548 4.340 -0.000 0.000 0.231 103 L C 0.122 177.040 176.870 0.080 0.000 1.153 103 L CA -0.149 54.760 54.840 0.116 0.000 0.933 103 L CB 0.453 42.583 42.059 0.117 0.000 1.175 103 L HN -0.028 nan 8.230 nan 0.000 0.473 104 V N 1.429 121.402 119.914 0.099 0.000 2.350 104 V HA 0.251 4.371 4.120 -0.000 0.000 0.276 104 V C 0.304 176.428 176.094 0.050 0.000 1.028 104 V CA -0.727 61.614 62.300 0.070 0.000 0.860 104 V CB 1.479 33.346 31.823 0.073 0.000 0.990 104 V HN 0.057 nan 8.190 nan 0.000 0.453 105 V N 1.214 121.136 119.914 0.013 0.000 2.834 105 V HA 0.629 4.749 4.120 -0.000 0.000 0.313 105 V C -0.122 175.976 176.094 0.007 0.000 1.060 105 V CA -0.812 61.486 62.300 -0.003 0.000 0.989 105 V CB 1.960 33.755 31.823 -0.047 0.000 1.041 105 V HN 0.716 nan 8.190 nan 0.000 0.459 106 D N 3.456 123.866 120.400 0.016 0.000 2.336 106 D HA 0.250 4.890 4.640 -0.000 0.000 0.249 106 D C 0.672 176.966 176.300 -0.009 0.000 1.213 106 D CA -0.246 53.771 54.000 0.029 0.000 0.870 106 D CB 1.234 42.062 40.800 0.046 0.000 1.076 106 D HN 0.569 nan 8.370 nan 0.000 0.483 107 M N 2.820 122.386 119.600 -0.057 0.000 2.561 107 M HA 0.111 4.591 4.480 -0.000 0.000 0.238 107 M C 1.860 178.000 176.300 -0.267 0.000 1.131 107 M CA -0.036 55.106 55.300 -0.263 0.000 1.046 107 M CB -0.149 32.115 32.600 -0.560 0.000 1.532 107 M HN 0.489 nan 8.290 nan 0.000 0.497 108 G N 1.114 109.910 108.800 -0.006 0.000 2.574 108 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 108 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 108 G C 1.423 176.396 174.900 0.120 0.000 1.173 108 G CA 0.880 46.049 45.100 0.116 0.000 0.772 108 G HN 0.481 nan 8.290 nan 0.000 0.585 109 Q N -1.022 118.846 119.800 0.113 0.000 2.167 109 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 109 Q C 2.220 178.374 176.000 0.257 0.000 0.970 109 Q CA 1.054 56.950 55.803 0.156 0.000 0.855 109 Q CB -0.226 28.585 28.738 0.121 0.000 0.911 109 Q HN 0.551 nan 8.270 nan 0.000 0.438 110 F N -0.147 119.844 119.950 0.068 0.000 2.146 110 F HA -0.232 4.295 4.527 0.000 0.000 0.298 110 F C 1.475 177.303 175.800 0.047 0.000 1.096 110 F CA 1.248 59.259 58.000 0.018 0.000 1.275 110 F CB -0.129 38.737 39.000 -0.223 0.000 1.008 110 F HN 0.022 nan 8.300 nan 0.000 0.480 111 Y N 0.389 120.776 120.300 0.144 0.000 2.242 111 Y HA -0.019 4.531 4.550 -0.000 0.000 0.291 111 Y C 2.632 178.580 175.900 0.080 0.000 1.137 111 Y CA 0.566 58.709 58.100 0.071 0.000 1.181 111 Y CB -1.710 36.839 38.460 0.148 0.000 0.989 111 Y HN 0.153 nan 8.280 nan 0.000 0.527 112 A N 0.022 122.975 122.820 0.221 0.000 1.902 112 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 112 A C 2.157 179.795 177.584 0.091 0.000 1.181 112 A CA 1.531 53.655 52.037 0.144 0.000 0.623 112 A CB -0.474 18.595 19.000 0.115 0.000 0.818 112 A HN 0.325 nan 8.150 nan 0.000 0.443 113 Q N -1.614 118.230 119.800 0.074 0.000 2.119 113 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 113 Q C 1.895 177.892 176.000 -0.005 0.000 0.972 113 Q CA 1.561 57.381 55.803 0.028 0.000 0.847 113 Q CB -0.699 28.070 28.738 0.051 0.000 0.903 113 Q HN 0.824 nan 8.270 nan 0.000 0.433 114 Y N 2.271 122.464 120.300 -0.178 0.000 2.128 114 Y HA -0.210 4.341 4.550 0.000 0.000 0.284 114 Y C 1.915 177.766 175.900 -0.080 0.000 1.154 114 Y CA 1.814 59.817 58.100 -0.162 0.000 1.149 114 Y CB -0.095 38.262 38.460 -0.172 0.000 0.976 114 Y HN 0.184 nan 8.280 nan 0.000 0.505 115 E N -0.204 119.961 120.200 -0.058 0.000 2.153 115 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 115 E C 2.134 178.657 176.600 -0.129 0.000 0.988 115 E CA 1.142 57.469 56.400 -0.122 0.000 0.811 115 E CB -0.162 29.546 29.700 0.014 0.000 0.746 115 E HN 0.419 nan 8.360 nan 0.000 0.466 116 K N 0.689 121.043 120.400 -0.075 0.000 2.211 116 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 116 K C 1.675 178.205 176.600 -0.117 0.000 1.047 116 K CA 1.013 57.261 56.287 -0.066 0.000 0.935 116 K CB -0.063 32.422 32.500 -0.025 0.000 0.728 116 K HN 0.177 nan 8.250 nan 0.000 0.452 117 I N -1.246 119.220 120.570 -0.174 0.000 3.810 117 I HA 0.092 4.262 4.170 -0.000 0.000 0.322 117 I C -0.816 175.084 176.117 -0.361 0.000 1.288 117 I CA -0.146 61.037 61.300 -0.196 0.000 1.143 117 I CB -0.407 37.517 38.000 -0.126 0.000 1.012 117 I HN -0.071 nan 8.210 nan 0.000 0.423 118 K N 0.979 121.086 120.400 -0.489 0.000 3.974 118 K HA -0.110 4.210 4.320 -0.000 0.000 0.280 118 K C -2.135 173.610 176.600 -1.425 0.000 0.949 118 K CA 0.504 56.221 56.287 -0.950 0.000 0.817 118 K CB -1.231 30.849 32.500 -0.701 0.000 1.535 118 K HN 0.371 nan 8.250 nan 0.000 0.444 119 P HA 0.048 nan 4.420 nan 0.000 0.225 119 P C -1.241 175.397 177.300 -1.102 0.000 1.813 119 P CA 0.201 62.691 63.100 -1.016 0.000 1.013 119 P CB -0.483 30.756 31.700 -0.769 0.000 1.961 120 Y N -1.466 118.067 120.300 -1.279 0.000 2.581 120 Y HA 0.443 4.993 4.550 -0.000 0.000 0.337 120 Y C -0.467 174.975 175.900 -0.765 0.000 1.108 120 Y CA -2.300 55.356 58.100 -0.739 0.000 1.033 120 Y CB 0.267 38.538 38.460 -0.314 0.000 1.318 120 Y HN -0.205 nan 8.280 nan 0.000 0.459 121 L N 2.924 124.141 121.223 -0.011 0.000 2.559 121 L HA 0.210 4.550 4.340 -0.000 0.000 0.274 121 L C -0.859 176.030 176.870 0.031 0.000 1.205 121 L CA 0.617 55.510 54.840 0.087 0.000 0.907 121 L CB -0.066 42.092 42.059 0.165 0.000 1.153 121 L HN 0.660 nan 8.230 nan 0.000 0.490 122 L N 6.413 127.630 121.223 -0.010 0.000 2.318 122 L HA 0.463 4.803 4.340 -0.000 0.000 0.277 122 L C -0.317 176.552 176.870 -0.003 0.000 1.008 122 L CA -0.304 54.537 54.840 0.002 0.000 0.846 122 L CB 1.011 43.052 42.059 -0.029 0.000 1.220 122 L HN 0.646 nan 8.230 nan 0.000 0.423 123 N N 2.287 120.992 118.700 0.009 0.000 2.346 123 N HA 0.115 4.855 4.740 -0.000 0.000 0.289 123 N C 0.125 175.647 175.510 0.020 0.000 1.027 123 N CA -0.461 52.589 53.050 0.001 0.000 0.864 123 N CB 1.729 40.214 38.487 -0.003 0.000 1.370 123 N HN 0.590 nan 8.380 nan 0.000 0.481 124 N N 2.861 121.570 118.700 0.014 0.000 2.521 124 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 124 N C 1.120 176.644 175.510 0.025 0.000 1.146 124 N CA 0.808 53.868 53.050 0.016 0.000 0.893 124 N CB -0.230 38.262 38.487 0.009 0.000 0.975 124 N HN 0.803 nan 8.380 nan 0.000 0.451 125 G N -0.954 107.872 108.800 0.043 0.000 2.189 125 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 125 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 125 G C -0.285 174.638 174.900 0.038 0.000 0.975 125 G CA 0.461 45.590 45.100 0.047 0.000 0.644 125 G HN 0.555 nan 8.290 nan 0.000 0.537 126 Q N -0.061 119.760 119.800 0.034 0.000 2.299 126 Q HA 0.452 4.792 4.340 -0.000 0.000 0.246 126 Q C 0.626 176.648 176.000 0.036 0.000 0.935 126 Q CA -0.413 55.406 55.803 0.027 0.000 0.887 126 Q CB 0.456 29.206 28.738 0.019 0.000 1.223 126 Q HN 0.316 nan 8.270 nan 0.000 0.439 127 N N 0.687 119.403 118.700 0.027 0.000 2.725 127 N HA -0.113 4.627 4.740 -0.000 0.000 0.251 127 N C -2.476 173.059 175.510 0.042 0.000 1.031 127 N CA 0.353 53.420 53.050 0.029 0.000 0.720 127 N CB -1.382 37.123 38.487 0.030 0.000 0.930 127 N HN 0.502 nan 8.380 nan 0.000 0.543 128 P HA 0.130 nan 4.420 nan 0.000 0.267 128 P C -1.963 175.326 177.300 -0.019 0.000 1.200 128 P CA -0.467 62.641 63.100 0.012 0.000 0.772 128 P CB 0.053 31.747 31.700 -0.009 0.000 0.855 129 P HA 0.132 nan 4.420 nan 0.000 0.274 129 P C 0.546 177.797 177.300 -0.081 0.000 1.237 129 P CA -0.361 62.691 63.100 -0.080 0.000 0.793 129 P CB 0.755 32.355 31.700 -0.167 0.000 0.977 130 A N 2.786 125.574 122.820 -0.054 0.000 1.908 130 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 130 A C 1.897 179.444 177.584 -0.061 0.000 1.181 130 A CA 1.417 53.426 52.037 -0.047 0.000 0.627 130 A CB -0.438 18.542 19.000 -0.032 0.000 0.818 130 A HN 0.621 nan 8.150 nan 0.000 0.445 131 R N -1.366 119.091 120.500 -0.072 0.000 2.444 131 R HA 0.216 4.556 4.340 -0.000 0.000 0.111 131 R C -0.237 175.996 176.300 -0.112 0.000 1.456 131 R CA -0.108 55.948 56.100 -0.074 0.000 1.242 131 R CB -0.101 30.171 30.300 -0.048 0.000 1.059 131 R HN 0.483 nan 8.270 nan 0.000 0.422 132 E N 2.777 122.925 120.200 -0.087 0.000 2.349 132 E HA 0.091 4.441 4.350 -0.000 0.000 0.262 132 E C -0.682 175.846 176.600 -0.120 0.000 1.088 132 E CA -0.256 56.083 56.400 -0.100 0.000 0.899 132 E CB 0.430 30.110 29.700 -0.033 0.000 1.044 132 E HN 0.303 nan 8.360 nan 0.000 0.420 133 H N 1.192 120.255 119.070 -0.012 0.000 3.064 133 H HA 0.028 4.584 4.556 -0.000 0.000 0.329 133 H C 0.118 175.436 175.328 -0.018 0.000 1.020 133 H CA 0.394 56.434 56.048 -0.013 0.000 1.402 133 H CB 0.225 29.980 29.762 -0.012 0.000 1.379 133 H HN 0.285 nan 8.280 nan 0.000 0.594 134 L N 3.421 124.701 121.223 0.094 0.000 2.319 134 L HA 0.186 4.526 4.340 -0.000 0.000 0.280 134 L C 0.647 177.540 176.870 0.038 0.000 1.099 134 L CA 0.214 55.081 54.840 0.044 0.000 0.828 134 L CB 0.453 42.526 42.059 0.025 0.000 1.150 134 L HN 0.471 nan 8.230 nan 0.000 0.442 135 Q N 3.780 123.589 119.800 0.015 0.000 2.290 135 Q HA 0.382 4.722 4.340 -0.000 0.000 0.269 135 Q C -0.894 175.096 176.000 -0.016 0.000 1.016 135 Q CA -0.893 54.906 55.803 -0.007 0.000 0.754 135 Q CB 1.646 30.371 28.738 -0.020 0.000 1.247 135 Q HN 0.475 nan 8.270 nan 0.000 0.451 136 M N 3.981 123.570 119.600 -0.017 0.000 2.245 136 M HA 0.154 4.634 4.480 -0.000 0.000 0.330 136 M C -1.717 174.569 176.300 -0.023 0.000 1.098 136 M CA -2.108 53.182 55.300 -0.017 0.000 1.172 136 M CB -0.359 32.232 32.600 -0.015 0.000 1.467 136 M HN 0.446 nan 8.290 nan 0.000 0.454 137 P HA -0.207 nan 4.420 nan 0.000 0.216 137 P C 1.221 178.507 177.300 -0.023 0.000 1.150 137 P CA 1.486 64.573 63.100 -0.022 0.000 0.843 137 P CB 0.021 31.713 31.700 -0.015 0.000 0.787 138 E N 0.027 120.215 120.200 -0.020 0.000 2.110 138 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 138 E C 1.896 178.477 176.600 -0.031 0.000 0.988 138 E CA 1.137 57.525 56.400 -0.021 0.000 0.804 138 E CB -0.403 29.287 29.700 -0.016 0.000 0.745 138 E HN 0.287 nan 8.360 nan 0.000 0.458 139 Q N -0.210 119.568 119.800 -0.037 0.000 2.123 139 Q HA -0.137 4.202 4.340 -0.000 0.000 0.199 139 Q C 2.238 178.198 176.000 -0.066 0.000 0.966 139 Q CA 1.310 57.081 55.803 -0.053 0.000 0.845 139 Q CB -0.110 28.598 28.738 -0.052 0.000 0.907 139 Q HN 0.051 nan 8.270 nan 0.000 0.439 140 R N 1.599 122.063 120.500 -0.060 0.000 2.115 140 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 140 R C 1.490 177.755 176.300 -0.060 0.000 1.111 140 R CA 1.465 57.521 56.100 -0.074 0.000 0.976 140 R CB -0.133 30.123 30.300 -0.072 0.000 0.870 140 R HN 0.215 nan 8.270 nan 0.000 0.445 141 E N 0.302 120.480 120.200 -0.036 0.000 2.160 141 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 141 E C 1.422 178.014 176.600 -0.014 0.000 0.991 141 E CA 1.481 57.872 56.400 -0.014 0.000 0.810 141 E CB 0.089 29.785 29.700 -0.008 0.000 0.742 141 E HN 0.314 nan 8.360 nan 0.000 0.466 142 K N 0.047 120.419 120.400 -0.045 0.000 2.360 142 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 142 K C 1.731 178.288 176.600 -0.072 0.000 1.046 142 K CA 0.710 56.957 56.287 -0.066 0.000 0.945 142 K CB 0.019 32.450 32.500 -0.115 0.000 0.750 142 K HN 0.271 nan 8.250 nan 0.000 0.464 143 L N 0.814 122.004 121.223 -0.056 0.000 2.492 143 L HA 0.024 4.364 4.340 -0.000 0.000 0.223 143 L C 0.186 177.147 176.870 0.152 0.000 1.132 143 L CA 0.074 54.904 54.840 -0.017 0.000 0.850 143 L CB -0.248 41.760 42.059 -0.086 0.000 0.966 143 L HN -0.002 nan 8.230 nan 0.000 0.454 144 D N 1.110 121.589 120.400 0.131 0.000 2.425 144 D HA 0.251 4.891 4.640 -0.000 0.000 0.247 144 D C 1.240 177.586 176.300 0.075 0.000 1.147 144 D CA 1.263 55.359 54.000 0.160 0.000 0.879 144 D CB 1.369 42.234 40.800 0.108 0.000 1.179 144 D HN 0.247 nan 8.370 nan 0.000 0.456 145 G N 1.627 110.432 108.800 0.008 0.000 2.199 145 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 145 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 145 G C 0.871 175.768 174.900 -0.006 0.000 0.982 145 G CA 0.487 45.580 45.100 -0.012 0.000 0.632 145 G HN 0.495 nan 8.290 nan 0.000 0.529 146 L N -1.415 119.815 121.223 0.011 0.000 2.600 146 L HA 0.257 4.597 4.340 -0.000 0.000 0.213 146 L C 2.289 179.153 176.870 -0.010 0.000 1.045 146 L CA 0.739 55.589 54.840 0.017 0.000 0.863 146 L CB -0.543 41.533 42.059 0.029 0.000 1.189 146 L HN 0.316 nan 8.230 nan 0.000 0.484 147 Y N 0.822 121.079 120.300 -0.072 0.000 2.516 147 Y HA 0.091 4.641 4.550 0.000 0.000 0.291 147 Y C 1.667 177.548 175.900 -0.032 0.000 1.131 147 Y CA 0.420 58.476 58.100 -0.074 0.000 1.281 147 Y CB -0.562 37.841 38.460 -0.095 0.000 1.013 147 Y HN 0.066 nan 8.280 nan 0.000 0.554 148 E N 0.453 120.227 120.200 -0.710 0.000 2.516 148 E HA -0.003 4.347 4.350 -0.000 0.000 0.199 148 E C 0.555 177.025 176.600 -0.216 0.000 1.069 148 E CA 0.236 56.315 56.400 -0.534 0.000 0.876 148 E CB -0.367 29.043 29.700 -0.483 0.000 0.843 148 E HN 0.453 nan 8.360 nan 0.000 0.530 149 C N 1.274 120.495 119.300 -0.132 0.000 2.634 149 C HA 0.065 4.525 4.460 -0.000 0.000 0.418 149 C C 1.639 176.601 174.990 -0.047 0.000 1.373 149 C CA -0.423 58.555 59.018 -0.067 0.000 1.756 149 C CB -0.746 26.977 27.740 -0.029 0.000 2.589 149 C HN 0.611 nan 8.230 nan 0.000 0.602 150 I N 4.057 124.604 120.570 -0.037 0.000 3.928 150 I HA 0.279 4.449 4.170 -0.000 0.000 0.335 150 I C 0.652 176.772 176.117 0.005 0.000 1.325 150 I CA -0.089 61.198 61.300 -0.020 0.000 1.107 150 I CB -0.398 37.587 38.000 -0.025 0.000 1.014 150 I HN 0.764 nan 8.210 nan 0.000 0.400 151 L N 1.103 122.341 121.223 0.025 0.000 3.634 151 L HA -0.269 4.071 4.340 -0.000 0.000 0.423 151 L C 1.568 178.487 176.870 0.081 0.000 1.253 151 L CA 0.307 55.234 54.840 0.146 0.000 0.885 151 L CB -2.303 39.830 42.059 0.125 0.000 1.789 151 L HN 0.816 nan 8.230 nan 0.000 0.904 152 C N -2.560 116.702 119.300 -0.064 0.000 2.563 152 C HA 0.655 5.115 4.460 -0.000 0.000 0.268 152 C C 2.083 176.846 174.990 -0.379 0.000 1.365 152 C CA 0.302 59.225 59.018 -0.158 0.000 1.754 152 C CB 0.262 27.936 27.740 -0.110 0.000 1.932 152 C HN 1.520 nan 8.230 nan 0.000 0.536 153 A N -0.875 121.590 122.820 -0.593 0.000 3.021 153 A HA -0.272 4.048 4.320 -0.000 0.000 0.257 153 A C 1.383 178.678 177.584 -0.483 0.000 1.277 153 A CA 1.044 52.468 52.037 -1.022 0.000 1.012 153 A CB -2.668 15.408 19.000 -1.540 0.000 1.147 153 A HN 0.814 nan 8.150 nan 0.000 0.861 154 C N -0.713 118.419 119.300 -0.280 0.000 2.413 154 C HA -0.214 4.245 4.460 -0.000 0.000 0.277 154 C C 2.951 177.853 174.990 -0.147 0.000 1.265 154 C CA 1.602 60.518 59.018 -0.170 0.000 1.752 154 C CB -1.833 25.838 27.740 -0.113 0.000 1.998 154 C HN 1.211 nan 8.230 nan 0.000 0.489 155 C N -0.385 118.822 119.300 -0.154 0.000 2.543 155 C HA -0.007 4.453 4.460 -0.000 0.000 0.281 155 C C 2.853 177.735 174.990 -0.180 0.000 1.276 155 C CA 1.199 60.139 59.018 -0.128 0.000 1.700 155 C CB -1.492 26.191 27.740 -0.096 0.000 2.093 155 C HN 0.513 nan 8.230 nan 0.000 0.488 156 S N 1.847 117.390 115.700 -0.260 0.000 2.370 156 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 156 S C 1.950 176.353 174.600 -0.329 0.000 1.033 156 S CA 2.228 60.131 58.200 -0.494 0.000 1.011 156 S CB -0.936 61.773 63.200 -0.818 0.000 0.852 156 S HN 0.921 nan 8.310 nan 0.000 0.457 157 T N 0.124 114.586 114.554 -0.153 0.000 3.163 157 T HA 0.069 4.419 4.350 -0.000 0.000 0.260 157 T C 1.310 176.179 174.700 0.282 0.000 1.156 157 T CA 0.875 63.081 62.100 0.176 0.000 1.072 157 T CB -0.286 68.630 68.868 0.080 0.000 0.937 157 T HN 0.400 nan 8.240 nan 0.000 0.528 158 S N -0.882 114.827 115.700 0.015 0.000 2.559 158 S HA 0.257 4.727 4.470 -0.000 0.000 0.226 158 S C 0.566 174.917 174.600 -0.415 0.000 1.000 158 S CA -0.639 57.558 58.200 -0.006 0.000 0.948 158 S CB -0.574 62.616 63.200 -0.017 0.000 0.870 158 S HN 0.563 nan 8.310 nan 0.000 0.497 159 C N 3.337 122.280 119.300 -0.595 0.000 2.255 159 C HA 0.651 5.111 4.460 -0.000 0.000 0.326 159 C C -1.530 172.736 174.990 -1.206 0.000 1.258 159 C CA -1.916 56.720 59.018 -0.635 0.000 1.676 159 C CB 0.829 28.457 27.740 -0.188 0.000 2.314 159 C HN 0.285 nan 8.230 nan 0.000 0.509 160 P HA -0.093 nan 4.420 nan 0.000 0.216 160 P C 1.742 178.495 177.300 -0.910 0.000 1.150 160 P CA 1.480 63.816 63.100 -1.274 0.000 0.837 160 P CB 0.171 31.592 31.700 -0.465 0.000 0.786 161 S N -1.423 114.048 115.700 -0.382 0.000 2.382 161 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 161 S C 1.595 176.235 174.600 0.067 0.000 1.027 161 S CA 0.951 59.061 58.200 -0.149 0.000 0.991 161 S CB -1.086 61.850 63.200 -0.440 0.000 0.823 161 S HN 0.124 nan 8.310 nan 0.000 0.469 162 F N 1.230 121.182 119.950 0.003 0.000 2.186 162 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 162 F C 1.733 177.569 175.800 0.061 0.000 1.090 162 F CA 0.983 59.075 58.000 0.154 0.000 1.307 162 F CB -0.249 38.791 39.000 0.068 0.000 1.019 162 F HN 0.233 nan 8.300 nan 0.000 0.489 163 W N -0.167 120.979 121.300 -0.257 0.000 2.358 163 W HA -0.186 4.474 4.660 -0.000 0.000 0.303 163 W C 2.169 178.523 176.519 -0.275 0.000 1.208 163 W CA 0.905 57.971 57.345 -0.465 0.000 1.274 163 W CB -1.880 27.013 29.460 -0.944 0.000 1.138 163 W HN 0.201 nan 8.180 nan 0.000 0.515 164 W N -0.609 120.848 121.300 0.262 0.000 2.584 164 W HA -0.001 4.659 4.660 -0.000 0.000 0.264 164 W C 0.648 177.224 176.519 0.096 0.000 1.264 164 W CA 0.252 57.693 57.345 0.161 0.000 1.306 164 W CB -0.390 29.161 29.460 0.152 0.000 1.110 164 W HN -0.265 nan 8.180 nan 0.000 0.606 165 N N -0.006 118.834 118.700 0.234 0.000 2.673 165 N HA 0.071 4.811 4.740 -0.000 0.000 0.265 165 N C -2.245 173.258 175.510 -0.011 0.000 1.709 165 N CA -0.632 52.500 53.050 0.138 0.000 0.792 165 N CB 0.866 39.503 38.487 0.250 0.000 1.286 165 N HN -0.100 nan 8.380 nan 0.000 0.506 166 P HA -0.103 nan 4.420 nan 0.000 0.222 166 P C 0.602 177.753 177.300 -0.248 0.000 1.147 166 P CA 1.253 63.956 63.100 -0.661 0.000 0.790 166 P CB 0.319 31.591 31.700 -0.714 0.000 0.780 167 D N -0.588 119.749 120.400 -0.105 0.000 2.348 167 D HA -0.039 4.601 4.640 -0.000 0.000 0.211 167 D C 1.425 177.716 176.300 -0.013 0.000 0.998 167 D CA 0.652 54.628 54.000 -0.040 0.000 0.873 167 D CB -0.166 40.609 40.800 -0.041 0.000 0.925 167 D HN 0.230 nan 8.370 nan 0.000 0.524 168 K N -1.071 119.337 120.400 0.013 0.000 2.424 168 K HA 0.120 4.440 4.320 -0.000 0.000 0.200 168 K C 0.111 176.872 176.600 0.268 0.000 1.279 168 K CA -0.493 55.820 56.287 0.043 0.000 0.918 168 K CB 0.559 32.917 32.500 -0.237 0.000 1.287 168 K HN -0.008 nan 8.250 nan 0.000 0.502 169 F N 3.061 123.114 119.950 0.172 0.000 2.467 169 F HA 0.086 4.613 4.527 -0.000 0.000 0.362 169 F C 1.191 177.125 175.800 0.223 0.000 1.090 169 F CA -0.965 57.167 58.000 0.219 0.000 1.202 169 F CB 0.457 39.597 39.000 0.234 0.000 1.113 169 F HN -0.106 nan 8.300 nan 0.000 0.541 170 I N 4.399 124.809 120.570 -0.267 0.000 2.394 170 I HA 0.001 4.171 4.170 -0.000 0.000 0.251 170 I C 1.454 177.267 176.117 -0.507 0.000 1.136 170 I CA 1.529 62.660 61.300 -0.283 0.000 1.425 170 I CB -1.920 35.957 38.000 -0.205 0.000 1.079 170 I HN 0.795 nan 8.210 nan 0.000 0.425 171 G N 1.036 109.006 108.800 -1.383 0.000 2.730 171 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.686 171 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.686 171 G C -1.920 172.640 174.900 -0.567 0.000 1.343 171 G CA -0.219 44.273 45.100 -1.012 0.000 0.826 171 G HN 0.026 nan 8.290 nan 0.000 0.582 172 P HA -0.062 nan 4.420 nan 0.000 0.215 172 P C 2.152 179.382 177.300 -0.117 0.000 1.157 172 P CA 2.862 65.874 63.100 -0.146 0.000 0.863 172 P CB -0.165 31.483 31.700 -0.088 0.000 0.787 173 A N 0.521 123.279 122.820 -0.103 0.000 1.858 173 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 173 A C 2.661 180.201 177.584 -0.075 0.000 1.190 173 A CA 2.320 54.335 52.037 -0.036 0.000 0.617 173 A CB -2.016 17.060 19.000 0.127 0.000 0.827 173 A HN 0.287 nan 8.150 nan 0.000 0.443 174 G N -0.443 108.256 108.800 -0.167 0.000 2.422 174 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 174 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 174 G C 1.536 176.417 174.900 -0.033 0.000 1.146 174 G CA 1.044 46.103 45.100 -0.069 0.000 0.769 174 G HN 0.432 nan 8.290 nan 0.000 0.547 175 L N -0.475 120.694 121.223 -0.091 0.000 2.156 175 L HA 0.079 4.419 4.340 -0.000 0.000 0.208 175 L C 2.665 179.556 176.870 0.035 0.000 1.095 175 L CA 0.272 55.084 54.840 -0.046 0.000 0.770 175 L CB -0.316 41.687 42.059 -0.094 0.000 0.914 175 L HN 0.224 nan 8.230 nan 0.000 0.439 176 L N 0.143 121.384 121.223 0.030 0.000 2.046 176 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 176 L C 2.688 179.625 176.870 0.112 0.000 1.077 176 L CA 1.838 56.725 54.840 0.079 0.000 0.747 176 L CB -0.410 41.673 42.059 0.041 0.000 0.896 176 L HN 0.164 nan 8.230 nan 0.000 0.432 177 A N -0.453 122.438 122.820 0.118 0.000 1.902 177 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 177 A C 2.462 180.162 177.584 0.193 0.000 1.181 177 A CA 1.816 53.962 52.037 0.181 0.000 0.623 177 A CB -1.214 18.008 19.000 0.370 0.000 0.818 177 A HN 0.581 nan 8.150 nan 0.000 0.443 178 A N -1.437 121.472 122.820 0.148 0.000 1.883 178 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 178 A C 2.181 179.867 177.584 0.170 0.000 1.186 178 A CA 1.871 53.992 52.037 0.140 0.000 0.624 178 A CB -0.887 18.154 19.000 0.069 0.000 0.822 178 A HN 0.731 nan 8.150 nan 0.000 0.444 179 Y N 1.056 121.371 120.300 0.025 0.000 2.224 179 Y HA -0.228 4.322 4.550 -0.000 0.000 0.289 179 Y C 2.468 178.353 175.900 -0.025 0.000 1.146 179 Y CA 2.017 60.121 58.100 0.008 0.000 1.182 179 Y CB -0.481 37.987 38.460 0.013 0.000 0.983 179 Y HN 0.441 nan 8.280 nan 0.000 0.524 180 R N -0.446 119.988 120.500 -0.110 0.000 2.119 180 R HA -0.231 4.109 4.340 -0.000 0.000 0.246 180 R C 1.563 177.583 176.300 -0.467 0.000 1.146 180 R CA 2.506 58.412 56.100 -0.324 0.000 0.962 180 R CB -1.274 28.827 30.300 -0.332 0.000 0.863 180 R HN 0.316 nan 8.270 nan 0.000 0.442 181 F N 0.143 120.021 119.950 -0.121 0.000 2.335 181 F HA 0.182 4.709 4.527 -0.000 0.000 0.296 181 F C 1.985 177.696 175.800 -0.148 0.000 1.091 181 F CA 0.504 58.426 58.000 -0.130 0.000 1.399 181 F CB -0.268 38.654 39.000 -0.131 0.000 1.067 181 F HN -0.080 nan 8.300 nan 0.000 0.520 182 L N 0.172 121.401 121.223 0.010 0.000 2.043 182 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 182 L C 1.851 178.632 176.870 -0.147 0.000 1.075 182 L CA 1.356 56.174 54.840 -0.037 0.000 0.752 182 L CB -0.616 41.471 42.059 0.047 0.000 0.891 182 L HN 0.221 nan 8.230 nan 0.000 0.432 183 I N -4.467 115.893 120.570 -0.349 0.000 3.956 183 I HA 0.167 4.337 4.170 -0.000 0.000 0.333 183 I C 0.519 176.492 176.117 -0.240 0.000 1.302 183 I CA -0.389 60.714 61.300 -0.329 0.000 1.122 183 I CB -0.522 37.170 38.000 -0.515 0.000 1.013 183 I HN -0.073 nan 8.210 nan 0.000 0.405 184 D N 2.017 122.294 120.400 -0.205 0.000 2.382 184 D HA -0.000 4.640 4.640 -0.000 0.000 0.259 184 D C 1.476 177.709 176.300 -0.112 0.000 1.224 184 D CA 0.722 54.628 54.000 -0.158 0.000 0.894 184 D CB 1.265 41.980 40.800 -0.141 0.000 1.127 184 D HN 0.375 nan 8.370 nan 0.000 0.487 185 S N 4.024 119.658 115.700 -0.109 0.000 2.469 185 S HA -0.173 4.297 4.470 -0.000 0.000 0.238 185 S C 1.455 175.990 174.600 -0.109 0.000 0.998 185 S CA 0.651 58.796 58.200 -0.091 0.000 0.957 185 S CB -0.040 63.115 63.200 -0.074 0.000 0.764 185 S HN 0.552 nan 8.310 nan 0.000 0.514 186 R N 1.072 121.483 120.500 -0.148 0.000 2.297 186 R HA 0.261 4.601 4.340 -0.000 0.000 0.197 186 R C 0.213 176.394 176.300 -0.200 0.000 0.943 186 R CA 0.364 56.302 56.100 -0.270 0.000 1.038 186 R CB -0.075 29.992 30.300 -0.389 0.000 0.957 186 R HN 0.454 nan 8.270 nan 0.000 0.484 187 D N 0.982 121.328 120.400 -0.090 0.000 2.249 187 D HA 0.012 4.652 4.640 -0.000 0.000 0.246 187 D C 0.527 176.803 176.300 -0.040 0.000 1.114 187 D CA 0.173 54.153 54.000 -0.033 0.000 0.854 187 D CB 1.536 42.362 40.800 0.044 0.000 1.132 187 D HN 0.100 nan 8.370 nan 0.000 0.461 188 T N 0.365 114.898 114.554 -0.035 0.000 3.069 188 T HA 0.106 4.456 4.350 -0.000 0.000 0.252 188 T C 0.626 175.317 174.700 -0.015 0.000 1.053 188 T CA -0.202 61.882 62.100 -0.025 0.000 0.964 188 T CB 0.359 69.215 68.868 -0.020 0.000 1.005 188 T HN 0.224 nan 8.240 nan 0.000 0.532 189 E N 1.564 121.755 120.200 -0.016 0.000 2.423 189 E HA 0.189 4.539 4.350 -0.000 0.000 0.198 189 E C 1.241 177.834 176.600 -0.012 0.000 1.038 189 E CA -0.073 56.318 56.400 -0.015 0.000 1.011 189 E CB -0.106 29.580 29.700 -0.024 0.000 1.118 189 E HN 0.475 nan 8.360 nan 0.000 0.451 190 T N 1.305 115.856 114.554 -0.006 0.000 2.620 190 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 190 T C 1.189 175.896 174.700 0.011 0.000 1.044 190 T CA 1.814 63.917 62.100 0.004 0.000 1.161 190 T CB -0.037 68.834 68.868 0.004 0.000 0.862 190 T HN 0.170 nan 8.240 nan 0.000 0.438 191 D N 0.565 120.971 120.400 0.010 0.000 2.117 191 D HA -0.018 4.622 4.640 -0.000 0.000 0.197 191 D C 2.520 178.828 176.300 0.013 0.000 0.987 191 D CA 0.881 54.890 54.000 0.015 0.000 0.829 191 D CB -0.556 40.253 40.800 0.014 0.000 0.961 191 D HN 0.228 nan 8.370 nan 0.000 0.460 192 S N 0.112 115.815 115.700 0.005 0.000 2.370 192 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 192 S C 1.909 176.508 174.600 -0.002 0.000 1.033 192 S CA 0.973 59.173 58.200 0.001 0.000 1.011 192 S CB 0.042 63.237 63.200 -0.007 0.000 0.852 192 S HN 0.246 nan 8.310 nan 0.000 0.457 193 R N 0.459 120.953 120.500 -0.009 0.000 2.081 193 R HA 0.007 4.347 4.340 -0.000 0.000 0.235 193 R C 2.286 178.591 176.300 0.009 0.000 1.131 193 R CA 1.164 57.255 56.100 -0.015 0.000 0.960 193 R CB -0.510 29.779 30.300 -0.019 0.000 0.856 193 R HN 0.362 nan 8.270 nan 0.000 0.436 194 L N 0.721 121.958 121.223 0.023 0.000 2.046 194 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 194 L C 1.692 178.589 176.870 0.045 0.000 1.077 194 L CA 1.114 55.978 54.840 0.039 0.000 0.747 194 L CB -0.433 41.654 42.059 0.048 0.000 0.896 194 L HN 0.117 nan 8.230 nan 0.000 0.432 195 D N 0.136 120.558 120.400 0.036 0.000 2.221 195 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 195 D C 2.011 178.336 176.300 0.043 0.000 0.982 195 D CA 1.381 55.405 54.000 0.040 0.000 0.857 195 D CB -0.212 40.605 40.800 0.030 0.000 0.934 195 D HN 0.363 nan 8.370 nan 0.000 0.475 196 G N -0.605 108.214 108.800 0.031 0.000 2.985 196 G HA2 0.064 4.024 3.960 -0.000 0.000 0.209 196 G HA3 0.064 4.024 3.960 -0.000 0.000 0.209 196 G C 1.074 176.001 174.900 0.046 0.000 1.165 196 G CA -0.113 45.005 45.100 0.031 0.000 0.776 196 G HN 0.252 nan 8.290 nan 0.000 0.541 197 L N 0.233 121.489 121.223 0.056 0.000 3.014 197 L HA 0.255 4.595 4.340 -0.000 0.000 0.263 197 L C 1.630 178.569 176.870 0.114 0.000 1.207 197 L CA -0.064 54.814 54.840 0.063 0.000 1.017 197 L CB 0.915 42.990 42.059 0.026 0.000 1.360 197 L HN 0.029 nan 8.230 nan 0.000 0.560 198 S N -0.809 114.976 115.700 0.141 0.000 2.535 198 S HA 0.009 4.479 4.470 -0.000 0.000 0.214 198 S C 0.681 175.409 174.600 0.213 0.000 0.980 198 S CA -0.313 58.006 58.200 0.199 0.000 0.907 198 S CB -0.143 63.137 63.200 0.133 0.000 0.790 198 S HN 0.522 nan 8.310 nan 0.000 0.510 199 D N 1.474 121.992 120.400 0.197 0.000 2.372 199 D HA 0.152 4.792 4.640 -0.000 0.000 0.243 199 D C 1.180 177.618 176.300 0.230 0.000 1.297 199 D CA 0.079 54.197 54.000 0.197 0.000 0.958 199 D CB 0.750 41.680 40.800 0.217 0.000 1.114 199 D HN 0.062 nan 8.370 nan 0.000 0.496 200 A N -0.720 122.198 122.820 0.162 0.000 2.119 200 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 200 A C 1.663 179.173 177.584 -0.123 0.000 1.153 200 A CA 0.602 52.613 52.037 -0.043 0.000 0.692 200 A CB -0.581 18.271 19.000 -0.247 0.000 0.799 200 A HN 0.504 nan 8.150 nan 0.000 0.458 201 F N -1.282 118.781 119.950 0.187 0.000 2.514 201 F HA 0.063 4.590 4.527 -0.000 0.000 0.281 201 F C 2.610 178.574 175.800 0.273 0.000 1.060 201 F CA 0.854 58.974 58.000 0.200 0.000 1.397 201 F CB -0.365 38.738 39.000 0.172 0.000 1.129 201 F HN 0.045 nan 8.300 nan 0.000 0.620 202 S N 0.304 116.236 115.700 0.386 0.000 2.368 202 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 202 S C 1.937 176.692 174.600 0.258 0.000 1.044 202 S CA 1.947 60.309 58.200 0.269 0.000 1.062 202 S CB -0.429 62.861 63.200 0.151 0.000 0.931 202 S HN 0.143 nan 8.310 nan 0.000 0.440 203 V N -1.012 118.983 119.914 0.135 0.000 3.219 203 V HA 0.228 4.348 4.120 -0.000 0.000 0.240 203 V C 1.262 177.278 176.094 -0.130 0.000 1.222 203 V CA 0.433 62.705 62.300 -0.046 0.000 1.181 203 V CB -0.457 31.137 31.823 -0.380 0.000 0.941 203 V HN 0.359 nan 8.190 nan 0.000 0.471 204 F N 0.601 120.569 119.950 0.029 0.000 2.771 204 F HA 0.097 4.624 4.527 -0.000 0.000 0.299 204 F C 2.208 177.806 175.800 -0.337 0.000 1.177 204 F CA 0.492 58.414 58.000 -0.130 0.000 1.450 204 F CB -0.214 38.712 39.000 -0.122 0.000 1.114 204 F HN -0.024 nan 8.300 nan 0.000 0.587 205 R N -0.412 119.941 120.500 -0.246 0.000 2.316 205 R HA -0.028 4.312 4.340 -0.000 0.000 0.202 205 R C 0.416 176.110 176.300 -1.010 0.000 1.029 205 R CA 0.112 55.826 56.100 -0.643 0.000 1.018 205 R CB -1.098 28.800 30.300 -0.669 0.000 0.888 205 R HN 0.237 nan 8.270 nan 0.000 0.471 206 C N 2.032 120.940 119.300 -0.652 0.000 2.482 206 C HA 0.166 4.626 4.460 -0.000 0.000 0.378 206 C C 1.130 175.858 174.990 -0.436 0.000 1.284 206 C CA -0.491 58.280 59.018 -0.412 0.000 1.826 206 C CB -0.393 27.326 27.740 -0.035 0.000 2.473 206 C HN 0.440 nan 8.230 nan 0.000 0.562 207 H N 3.235 122.242 119.070 -0.105 0.000 2.528 207 H HA 0.166 4.722 4.556 -0.000 0.000 0.282 207 H C 1.199 176.501 175.328 -0.043 0.000 1.097 207 H CA 0.474 56.486 56.048 -0.061 0.000 1.121 207 H CB 0.238 29.963 29.762 -0.061 0.000 1.590 207 H HN 0.901 nan 8.280 nan 0.000 0.553 208 S N 0.587 116.301 115.700 0.023 0.000 3.635 208 S HA -0.166 4.304 4.470 -0.000 0.000 0.328 208 S C 1.581 176.188 174.600 0.010 0.000 1.135 208 S CA 0.474 58.678 58.200 0.006 0.000 0.942 208 S CB -1.876 61.325 63.200 0.003 0.000 0.930 208 S HN 0.465 nan 8.310 nan 0.000 0.512 209 I N 0.238 120.815 120.570 0.013 0.000 2.335 209 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 209 I C 1.812 177.917 176.117 -0.020 0.000 1.129 209 I CA 1.597 62.894 61.300 -0.005 0.000 1.402 209 I CB -0.242 37.741 38.000 -0.028 0.000 1.069 209 I HN 0.520 nan 8.210 nan 0.000 0.424 210 M N -0.604 118.980 119.600 -0.026 0.000 2.872 210 M HA -0.277 4.203 4.480 -0.000 0.000 0.200 210 M C 0.796 177.075 176.300 -0.036 0.000 0.582 210 M CA 0.240 55.523 55.300 -0.029 0.000 0.706 210 M CB -1.675 30.912 32.600 -0.022 0.000 2.560 210 M HN 0.331 nan 8.290 nan 0.000 0.476 211 N N 0.618 119.287 118.700 -0.053 0.000 2.188 211 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 211 N C 1.650 177.126 175.510 -0.057 0.000 1.018 211 N CA 2.018 55.033 53.050 -0.059 0.000 0.858 211 N CB -0.187 38.240 38.487 -0.101 0.000 0.989 211 N HN 0.857 nan 8.380 nan 0.000 0.426 212 C N -0.232 119.029 119.300 -0.064 0.000 2.413 212 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 212 C C 2.703 177.664 174.990 -0.048 0.000 1.228 212 C CA 0.446 59.426 59.018 -0.062 0.000 1.731 212 C CB -1.357 26.349 27.740 -0.057 0.000 2.042 212 C HN 0.156 nan 8.230 nan 0.000 0.468 213 V N 3.291 123.181 119.914 -0.039 0.000 2.343 213 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 213 V C 2.979 179.055 176.094 -0.030 0.000 1.051 213 V CA 2.584 64.864 62.300 -0.033 0.000 1.036 213 V CB -1.487 30.319 31.823 -0.029 0.000 0.654 213 V HN 0.819 nan 8.190 nan 0.000 0.451 214 S N 1.355 117.038 115.700 -0.028 0.000 2.419 214 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 214 S C 1.828 176.414 174.600 -0.024 0.000 1.016 214 S CA 1.564 59.751 58.200 -0.022 0.000 0.974 214 S CB -0.541 62.649 63.200 -0.017 0.000 0.786 214 S HN 0.741 nan 8.310 nan 0.000 0.492 215 V N -1.766 118.130 119.914 -0.031 0.000 3.565 215 V HA 0.343 4.463 4.120 -0.000 0.000 0.260 215 V C 1.252 177.321 176.094 -0.041 0.000 1.231 215 V CA -0.333 61.947 62.300 -0.034 0.000 1.100 215 V CB -1.168 30.634 31.823 -0.036 0.000 0.807 215 V HN 0.598 nan 8.190 nan 0.000 0.454 216 C N 5.152 124.426 119.300 -0.043 0.000 2.601 216 C HA 0.284 4.744 4.460 -0.000 0.000 0.405 216 C C 0.321 175.285 174.990 -0.043 0.000 1.441 216 C CA -0.307 58.683 59.018 -0.047 0.000 1.555 216 C CB 0.319 28.033 27.740 -0.044 0.000 2.450 216 C HN 0.573 nan 8.230 nan 0.000 0.614 217 P HA -0.068 nan 4.420 nan 0.000 0.223 217 P C 0.734 178.010 177.300 -0.041 0.000 1.151 217 P CA 1.386 64.461 63.100 -0.041 0.000 0.787 217 P CB 0.009 31.683 31.700 -0.044 0.000 0.788 218 K N -0.828 119.544 120.400 -0.048 0.000 2.387 218 K HA 0.248 4.568 4.320 -0.000 0.000 0.198 218 K C 1.299 177.869 176.600 -0.050 0.000 1.022 218 K CA 0.369 56.624 56.287 -0.054 0.000 1.128 218 K CB -0.617 31.839 32.500 -0.072 0.000 0.853 218 K HN 0.197 nan 8.250 nan 0.000 0.523 219 G N 1.945 110.721 108.800 -0.040 0.000 2.198 219 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 219 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 219 G C 0.134 175.015 174.900 -0.032 0.000 1.025 219 G CA 0.179 45.259 45.100 -0.033 0.000 0.769 219 G HN 0.228 nan 8.290 nan 0.000 0.507 220 L N -0.700 120.500 121.223 -0.038 0.000 2.479 220 L HA 0.515 4.855 4.340 -0.000 0.000 0.249 220 L C 0.670 177.527 176.870 -0.022 0.000 1.178 220 L CA -0.863 53.958 54.840 -0.032 0.000 0.811 220 L CB 0.801 42.836 42.059 -0.040 0.000 1.187 220 L HN 0.166 nan 8.230 nan 0.000 0.480 221 N N 0.219 118.913 118.700 -0.011 0.000 2.690 221 N HA 0.257 4.997 4.740 -0.000 0.000 0.255 221 N C -2.285 173.215 175.510 -0.016 0.000 1.195 221 N CA -1.639 51.402 53.050 -0.014 0.000 0.790 221 N CB 1.467 39.948 38.487 -0.009 0.000 1.216 221 N HN 0.113 nan 8.380 nan 0.000 0.528 222 P HA -0.042 nan 4.420 nan 0.000 0.216 222 P C 1.117 178.387 177.300 -0.050 0.000 1.153 222 P CA 1.298 64.380 63.100 -0.029 0.000 0.848 222 P CB 0.356 32.036 31.700 -0.034 0.000 0.787 223 T N -0.346 114.178 114.554 -0.050 0.000 2.653 223 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 223 T C 1.883 176.514 174.700 -0.115 0.000 1.035 223 T CA 1.498 63.558 62.100 -0.068 0.000 1.154 223 T CB -0.544 68.290 68.868 -0.056 0.000 0.862 223 T HN 0.160 nan 8.240 nan 0.000 0.441 224 R N 0.930 121.363 120.500 -0.111 0.000 2.066 224 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 224 R C 2.729 178.880 176.300 -0.249 0.000 1.131 224 R CA 1.341 57.333 56.100 -0.181 0.000 0.955 224 R CB -0.532 29.713 30.300 -0.092 0.000 0.851 224 R HN 0.396 nan 8.270 nan 0.000 0.432 225 A N 1.400 124.136 122.820 -0.139 0.000 1.892 225 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 225 A C 2.181 179.546 177.584 -0.365 0.000 1.188 225 A CA 1.641 53.518 52.037 -0.267 0.000 0.631 225 A CB -0.610 18.370 19.000 -0.033 0.000 0.822 225 A HN 0.377 nan 8.150 nan 0.000 0.447 226 I N -0.358 120.085 120.570 -0.211 0.000 2.208 226 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 226 I C 2.710 178.685 176.117 -0.236 0.000 1.097 226 I CA 1.126 62.314 61.300 -0.186 0.000 1.363 226 I CB -0.699 37.235 38.000 -0.110 0.000 1.051 226 I HN 0.417 nan 8.210 nan 0.000 0.413 227 G N 0.149 108.788 108.800 -0.269 0.000 2.440 227 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 227 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 227 G C 1.509 176.222 174.900 -0.311 0.000 1.154 227 G CA 0.804 45.731 45.100 -0.287 0.000 0.767 227 G HN 0.377 nan 8.290 nan 0.000 0.552 228 H N 0.489 119.366 119.070 -0.321 0.000 2.353 228 H HA 0.023 4.579 4.556 -0.000 0.000 0.300 228 H C 2.769 177.954 175.328 -0.238 0.000 1.090 228 H CA 1.142 56.983 56.048 -0.344 0.000 1.327 228 H CB -0.246 29.089 29.762 -0.712 0.000 1.383 228 H HN 0.352 nan 8.280 nan 0.000 0.508 229 I N 1.014 121.479 120.570 -0.174 0.000 2.163 229 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 229 I C 2.482 178.557 176.117 -0.070 0.000 1.085 229 I CA 1.322 62.589 61.300 -0.054 0.000 1.347 229 I CB -0.221 37.733 38.000 -0.077 0.000 1.044 229 I HN 0.146 nan 8.210 nan 0.000 0.408 230 K N 0.476 120.791 120.400 -0.142 0.000 2.044 230 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 230 K C 2.344 178.966 176.600 0.036 0.000 1.049 230 K CA 1.873 58.101 56.287 -0.099 0.000 0.927 230 K CB -0.264 32.178 32.500 -0.097 0.000 0.713 230 K HN 0.195 nan 8.250 nan 0.000 0.443 231 S N 1.164 116.876 115.700 0.019 0.000 2.359 231 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 231 S C 1.962 176.606 174.600 0.074 0.000 1.035 231 S CA 1.559 59.791 58.200 0.055 0.000 1.018 231 S CB -0.176 63.062 63.200 0.064 0.000 0.876 231 S HN 0.250 nan 8.310 nan 0.000 0.448 232 M N 0.707 120.355 119.600 0.080 0.000 2.159 232 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 232 M C 1.985 178.333 176.300 0.080 0.000 1.063 232 M CA 1.263 56.615 55.300 0.086 0.000 1.110 232 M CB -0.625 32.039 32.600 0.106 0.000 1.374 232 M HN 0.239 nan 8.290 nan 0.000 0.411 233 L N -0.040 121.236 121.223 0.087 0.000 2.046 233 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 233 L C 2.387 179.335 176.870 0.129 0.000 1.077 233 L CA 1.052 55.965 54.840 0.122 0.000 0.747 233 L CB -0.622 41.541 42.059 0.175 0.000 0.896 233 L HN 0.361 nan 8.230 nan 0.000 0.432 234 L N -0.858 120.441 121.223 0.126 0.000 2.027 234 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 234 L C 2.656 179.564 176.870 0.064 0.000 1.074 234 L CA 1.158 56.053 54.840 0.092 0.000 0.745 234 L CB -0.582 41.526 42.059 0.082 0.000 0.898 234 L HN 0.302 nan 8.230 nan 0.000 0.433 235 Q N 0.690 120.528 119.800 0.063 0.000 2.135 235 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 235 Q C 2.192 178.219 176.000 0.045 0.000 0.981 235 Q CA 1.904 57.736 55.803 0.050 0.000 0.856 235 Q CB -0.142 28.626 28.738 0.052 0.000 0.902 235 Q HN 0.317 nan 8.270 nan 0.000 0.425 236 R N -1.234 119.297 120.500 0.052 0.000 2.140 236 R HA 0.137 4.477 4.340 -0.000 0.000 0.213 236 R C 0.752 177.078 176.300 0.043 0.000 1.059 236 R CA 1.402 57.529 56.100 0.046 0.000 1.000 236 R CB 0.174 30.503 30.300 0.050 0.000 0.910 236 R HN 0.309 nan 8.270 nan 0.000 0.455 237 N N -0.820 117.910 118.700 0.050 0.000 2.171 237 N HA 0.232 4.972 4.740 -0.000 0.000 0.212 237 N C -0.756 174.771 175.510 0.029 0.000 1.184 237 N CA -0.159 52.916 53.050 0.042 0.000 0.888 237 N CB 1.543 40.063 38.487 0.055 0.000 1.038 237 N HN 0.140 nan 8.380 nan 0.000 0.517 238 A N 0.000 122.837 122.820 0.029 0.000 2.254 238 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 238 A CA 0.000 52.047 52.037 0.016 0.000 0.836 238 A CB 0.000 19.011 19.000 0.018 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486