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 3g7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFYYLPGSA PCRAVQMTAA AVGVELNLKL TNLMAGEHMK PEFLKLNPQH DATA SEQUENCE CIPTLVDEDG FVLWESRAIQ IYLVEKYGAH DADLAERLYP SDPRRRAVVH DATA SEQUENCE QRLFFDVAVL YQRFAEYYEP QIFGQKVPVG DPGRLRSMEQ ALEFLNTFLE DATA SEQUENCE GEQYVAGGDD PTIADLSILA TIATYEVAGY DLRRYENVQR WYERTSAIVP DATA SEQUENCE GADKNVEGAK VFGRYFT 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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 2 D N 2.735 123.167 120.400 0.052 0.000 2.390 2 D HA 0.364 5.019 4.640 0.026 0.000 0.249 2 D C -1.121 175.246 176.300 0.112 0.000 1.144 2 D CA 0.608 54.612 54.000 0.007 0.000 0.880 2 D CB 0.941 41.728 40.800 -0.020 0.000 1.182 2 D HN 0.345 nan 8.370 nan 0.000 0.451 3 F N 3.827 123.681 119.950 -0.159 0.000 2.532 3 F HA 0.246 4.785 4.527 0.019 0.000 0.365 3 F C -1.310 174.495 175.800 0.009 0.000 1.112 3 F CA -1.039 56.930 58.000 -0.052 0.000 1.082 3 F CB 0.130 39.047 39.000 -0.139 0.000 1.319 3 F HN 0.160 nan 8.300 nan 0.000 0.457 4 Y N 6.800 127.057 120.300 -0.072 0.000 2.480 4 Y HA 0.351 4.916 4.550 0.026 0.000 0.341 4 Y C -0.158 175.611 175.900 -0.218 0.000 1.031 4 Y CA 0.103 58.201 58.100 -0.003 0.000 1.295 4 Y CB 0.080 38.712 38.460 0.287 0.000 1.162 4 Y HN 0.598 nan 8.280 nan 0.000 0.523 5 Y N 1.007 121.127 120.300 -0.299 0.000 2.689 5 Y HA 0.790 5.352 4.550 0.019 0.000 0.333 5 Y C -2.407 173.404 175.900 -0.149 0.000 1.208 5 Y CA -1.736 56.136 58.100 -0.379 0.000 1.055 5 Y CB 1.269 39.254 38.460 -0.791 0.000 1.304 5 Y HN 0.305 nan 8.280 nan 0.000 0.455 6 L N 2.939 123.864 121.223 -0.498 0.000 2.410 6 L HA 0.460 4.815 4.340 0.026 0.000 0.270 6 L C -1.851 174.823 176.870 -0.327 0.000 0.983 6 L CA -2.164 52.331 54.840 -0.574 0.000 0.822 6 L CB 2.976 44.901 42.059 -0.223 0.000 1.285 6 L HN 0.508 nan 8.230 nan 0.000 0.409 7 P HA -0.147 nan 4.420 nan 0.000 0.216 7 P C 1.271 178.656 177.300 0.141 0.000 1.150 7 P CA 1.339 64.495 63.100 0.092 0.000 0.837 7 P CB 0.262 32.014 31.700 0.086 0.000 0.786 8 G N -0.385 108.501 108.800 0.143 0.000 2.509 8 G HA2 -0.139 3.836 3.960 0.026 0.000 0.218 8 G HA3 -0.139 3.836 3.960 0.026 0.000 0.218 8 G C 0.780 175.867 174.900 0.312 0.000 1.124 8 G CA 0.155 45.436 45.100 0.302 0.000 0.776 8 G HN 0.420 nan 8.290 nan 0.000 0.547 9 S N 0.323 116.139 115.700 0.193 0.000 2.448 9 S HA 0.527 5.012 4.470 0.026 0.000 0.279 9 S C 1.656 176.295 174.600 0.066 0.000 1.195 9 S CA 0.241 58.528 58.200 0.146 0.000 1.051 9 S CB 1.154 64.413 63.200 0.099 0.000 0.948 9 S HN 0.422 nan 8.310 nan 0.000 0.493 10 A N 8.280 131.073 122.820 -0.045 0.000 1.865 10 A HA 0.023 4.358 4.320 0.026 0.000 0.217 10 A C -0.181 177.330 177.584 -0.121 0.000 1.191 10 A CA 1.442 53.397 52.037 -0.137 0.000 0.623 10 A CB -1.708 17.120 19.000 -0.286 0.000 0.826 10 A HN 0.769 nan 8.150 nan 0.000 0.444 11 P HA -0.126 nan 4.420 nan 0.000 0.218 11 P C 1.483 178.832 177.300 0.080 0.000 1.148 11 P CA 1.412 64.459 63.100 -0.088 0.000 0.822 11 P CB -0.450 31.184 31.700 -0.109 0.000 0.784 12 C N -0.183 119.204 119.300 0.145 0.000 2.429 12 C HA -0.034 4.442 4.460 0.026 0.000 0.277 12 C C 2.902 178.107 174.990 0.358 0.000 1.262 12 C CA 0.690 59.913 59.018 0.341 0.000 1.733 12 C CB -1.638 26.296 27.740 0.324 0.000 2.010 12 C HN 0.257 nan 8.230 nan 0.000 0.483 13 R N 0.804 121.431 120.500 0.211 0.000 2.115 13 R HA -0.057 4.299 4.340 0.026 0.000 0.230 13 R C 2.341 178.691 176.300 0.083 0.000 1.111 13 R CA 1.341 57.531 56.100 0.151 0.000 0.976 13 R CB -0.362 30.003 30.300 0.109 0.000 0.870 13 R HN 0.561 nan 8.270 nan 0.000 0.445 14 A N 0.561 123.421 122.820 0.065 0.000 1.930 14 A HA -0.097 4.238 4.320 0.026 0.000 0.217 14 A C 2.275 179.869 177.584 0.017 0.000 1.175 14 A CA 1.202 53.260 52.037 0.036 0.000 0.627 14 A CB -0.364 18.649 19.000 0.022 0.000 0.815 14 A HN 0.104 nan 8.150 nan 0.000 0.443 15 V N -0.072 119.868 119.914 0.044 0.000 2.358 15 V HA -0.304 3.831 4.120 0.026 0.000 0.246 15 V C 2.617 178.595 176.094 -0.193 0.000 1.047 15 V CA 2.152 64.426 62.300 -0.043 0.000 1.035 15 V CB -0.936 30.914 31.823 0.044 0.000 0.658 15 V HN 0.620 nan 8.190 nan 0.000 0.452 16 Q N -0.795 118.909 119.800 -0.159 0.000 2.061 16 Q HA -0.232 4.123 4.340 0.026 0.000 0.204 16 Q C 2.317 178.238 176.000 -0.133 0.000 0.984 16 Q CA 1.891 57.572 55.803 -0.203 0.000 0.846 16 Q CB -0.240 28.460 28.738 -0.064 0.000 0.902 16 Q HN 0.564 nan 8.270 nan 0.000 0.421 17 M N -0.367 119.191 119.600 -0.069 0.000 2.159 17 M HA -0.147 4.348 4.480 0.026 0.000 0.263 17 M C 2.102 178.362 176.300 -0.067 0.000 1.063 17 M CA 1.353 56.620 55.300 -0.056 0.000 1.110 17 M CB -0.182 32.401 32.600 -0.029 0.000 1.374 17 M HN 0.204 nan 8.290 nan 0.000 0.411 18 T N 0.607 115.117 114.554 -0.073 0.000 2.777 18 T HA -0.048 4.317 4.350 0.026 0.000 0.266 18 T C 1.886 176.532 174.700 -0.089 0.000 1.040 18 T CA 1.433 63.490 62.100 -0.071 0.000 1.141 18 T CB -0.313 68.516 68.868 -0.065 0.000 0.868 18 T HN 0.479 nan 8.240 nan 0.000 0.444 19 A N 1.509 124.244 122.820 -0.143 0.000 1.933 19 A HA 0.196 4.531 4.320 0.026 0.000 0.218 19 A C 2.634 180.144 177.584 -0.124 0.000 1.175 19 A CA 1.714 53.650 52.037 -0.170 0.000 0.628 19 A CB -1.048 17.780 19.000 -0.285 0.000 0.814 19 A HN 0.500 nan 8.150 nan 0.000 0.444 20 A N -0.225 122.527 122.820 -0.113 0.000 1.972 20 A HA 0.195 4.531 4.320 0.026 0.000 0.219 20 A C 2.442 179.995 177.584 -0.052 0.000 1.169 20 A CA 1.903 53.892 52.037 -0.080 0.000 0.635 20 A CB -0.834 18.122 19.000 -0.074 0.000 0.810 20 A HN 0.991 nan 8.150 nan 0.000 0.446 21 A N -0.163 122.628 122.820 -0.049 0.000 1.930 21 A HA 0.043 4.379 4.320 0.026 0.000 0.217 21 A C 2.021 179.600 177.584 -0.007 0.000 1.175 21 A CA 1.828 53.846 52.037 -0.033 0.000 0.627 21 A CB -0.884 18.092 19.000 -0.039 0.000 0.815 21 A HN 1.145 nan 8.150 nan 0.000 0.443 22 V N -3.741 116.177 119.914 0.006 0.000 3.596 22 V HA 0.525 4.660 4.120 0.026 0.000 0.289 22 V C 1.232 177.396 176.094 0.116 0.000 1.336 22 V CA 0.539 62.888 62.300 0.081 0.000 1.137 22 V CB -0.889 30.990 31.823 0.093 0.000 0.966 22 V HN 1.471 nan 8.190 nan 0.000 0.428 23 G N 0.253 109.069 108.800 0.028 0.000 2.160 23 G HA2 -0.207 3.769 3.960 0.026 0.000 0.251 23 G HA3 -0.207 3.769 3.960 0.026 0.000 0.251 23 G C 0.025 174.888 174.900 -0.062 0.000 1.008 23 G CA 0.201 45.297 45.100 -0.007 0.000 0.724 23 G HN 0.809 nan 8.290 nan 0.000 0.514 24 V N 0.268 120.127 119.914 -0.091 0.000 2.461 24 V HA 0.464 4.599 4.120 0.026 0.000 0.275 24 V C 0.494 176.487 176.094 -0.169 0.000 1.047 24 V CA -0.395 61.810 62.300 -0.159 0.000 0.955 24 V CB 1.644 33.322 31.823 -0.241 0.000 0.988 24 V HN 0.358 nan 8.190 nan 0.000 0.471 25 E N 4.458 124.566 120.200 -0.154 0.000 2.130 25 E HA 0.450 4.816 4.350 0.026 0.000 0.284 25 E C -0.806 175.699 176.600 -0.158 0.000 1.018 25 E CA -0.083 56.235 56.400 -0.137 0.000 0.817 25 E CB 0.843 30.486 29.700 -0.095 0.000 1.078 25 E HN 0.520 nan 8.360 nan 0.000 0.396 26 L N 3.683 124.795 121.223 -0.184 0.000 2.292 26 L HA 0.350 4.705 4.340 0.026 0.000 0.284 26 L C 0.334 177.145 176.870 -0.099 0.000 1.065 26 L CA -0.842 53.888 54.840 -0.183 0.000 0.806 26 L CB 0.875 42.735 42.059 -0.332 0.000 1.175 26 L HN 0.422 nan 8.230 nan 0.000 0.431 27 N N 4.012 122.679 118.700 -0.055 0.000 2.402 27 N HA 0.201 4.957 4.740 0.026 0.000 0.259 27 N C -0.784 174.716 175.510 -0.016 0.000 1.167 27 N CA -0.124 52.906 53.050 -0.034 0.000 0.949 27 N CB 0.185 38.653 38.487 -0.032 0.000 1.212 27 N HN 0.435 nan 8.380 nan 0.000 0.493 28 L N 3.405 124.622 121.223 -0.009 0.000 2.360 28 L HA 0.222 4.578 4.340 0.026 0.000 0.276 28 L C 0.481 177.398 176.870 0.080 0.000 1.121 28 L CA 0.049 54.903 54.840 0.022 0.000 0.845 28 L CB 0.412 42.477 42.059 0.010 0.000 1.143 28 L HN 0.352 nan 8.230 nan 0.000 0.452 29 K N 5.517 125.965 120.400 0.080 0.000 2.572 29 K HA 0.425 4.760 4.320 0.026 0.000 0.244 29 K C -0.870 175.796 176.600 0.111 0.000 0.965 29 K CA -0.557 55.727 56.287 -0.005 0.000 0.943 29 K CB 1.642 33.930 32.500 -0.354 0.000 1.154 29 K HN 0.477 nan 8.250 nan 0.000 0.447 30 L N 2.533 123.808 121.223 0.086 0.000 2.559 30 L HA 0.037 4.393 4.340 0.026 0.000 0.274 30 L C 0.071 176.917 176.870 -0.040 0.000 1.205 30 L CA 0.613 55.418 54.840 -0.058 0.000 0.907 30 L CB 0.133 42.147 42.059 -0.075 0.000 1.153 30 L HN 0.558 nan 8.230 nan 0.000 0.490 31 T N 2.579 117.074 114.554 -0.098 0.000 3.060 31 T HA 0.115 4.480 4.350 0.026 0.000 0.367 31 T C 0.118 174.729 174.700 -0.148 0.000 1.229 31 T CA -0.568 61.473 62.100 -0.099 0.000 1.104 31 T CB 0.183 68.979 68.868 -0.121 0.000 1.083 31 T HN 0.370 nan 8.240 nan 0.000 0.524 32 N N 3.602 122.240 118.700 -0.105 0.000 2.400 32 N HA 0.109 4.865 4.740 0.026 0.000 0.267 32 N C 1.087 176.547 175.510 -0.083 0.000 1.208 32 N CA -0.282 52.712 53.050 -0.094 0.000 0.951 32 N CB 0.185 38.637 38.487 -0.059 0.000 1.227 32 N HN 0.557 nan 8.380 nan 0.000 0.488 33 L N 2.396 123.530 121.223 -0.149 0.000 2.156 33 L HA -0.106 4.249 4.340 0.026 0.000 0.208 33 L C 1.942 178.807 176.870 -0.008 0.000 1.095 33 L CA 0.688 55.407 54.840 -0.202 0.000 0.770 33 L CB -0.234 41.604 42.059 -0.368 0.000 0.914 33 L HN 0.513 nan 8.230 nan 0.000 0.439 34 M N -0.277 119.290 119.600 -0.055 0.000 2.254 34 M HA -0.060 4.436 4.480 0.026 0.000 0.265 34 M C 2.299 178.606 176.300 0.012 0.000 1.066 34 M CA 1.435 56.721 55.300 -0.023 0.000 1.123 34 M CB -1.176 31.373 32.600 -0.086 0.000 1.388 34 M HN 0.238 nan 8.290 nan 0.000 0.425 35 A N -0.712 122.108 122.820 0.000 0.000 2.251 35 A HA 0.423 4.759 4.320 0.026 0.000 0.209 35 A C 1.612 179.198 177.584 0.004 0.000 1.187 35 A CA 0.837 52.872 52.037 -0.003 0.000 0.823 35 A CB -0.737 18.254 19.000 -0.016 0.000 0.846 35 A HN 0.631 nan 8.150 nan 0.000 0.486 36 G N -0.373 108.457 108.800 0.050 0.000 2.147 36 G HA2 -0.284 3.691 3.960 0.026 0.000 0.244 36 G HA3 -0.284 3.691 3.960 0.026 0.000 0.244 36 G C 0.459 175.327 174.900 -0.054 0.000 1.005 36 G CA 0.640 45.740 45.100 0.000 0.000 0.713 36 G HN 0.587 nan 8.290 nan 0.000 0.515 37 E N -0.334 119.868 120.200 0.004 0.000 2.265 37 E HA -0.138 4.227 4.350 0.026 0.000 0.196 37 E C 2.127 178.603 176.600 -0.207 0.000 0.996 37 E CA 1.101 57.458 56.400 -0.072 0.000 0.832 37 E CB -0.147 29.516 29.700 -0.062 0.000 0.756 37 E HN 0.904 nan 8.360 nan 0.000 0.491 38 H N -0.835 117.980 119.070 -0.425 0.000 2.548 38 H HA 0.081 4.654 4.556 0.028 0.000 0.268 38 H C 1.300 176.493 175.328 -0.224 0.000 0.975 38 H CA 0.498 56.132 56.048 -0.690 0.000 1.195 38 H CB 0.097 29.525 29.762 -0.556 0.000 1.397 38 H HN 0.111 nan 8.280 nan 0.000 0.572 39 M N 0.920 120.191 119.600 -0.549 0.000 2.371 39 M HA 0.204 4.699 4.480 0.026 0.000 0.246 39 M C 0.257 176.448 176.300 -0.182 0.000 1.103 39 M CA -0.072 54.973 55.300 -0.425 0.000 1.010 39 M CB 0.169 32.450 32.600 -0.532 0.000 1.457 39 M HN 0.043 nan 8.290 nan 0.000 0.486 40 K N 1.858 122.196 120.400 -0.103 0.000 2.326 40 K HA 0.078 4.413 4.320 0.026 0.000 0.275 40 K C -1.359 175.249 176.600 0.014 0.000 1.018 40 K CA -1.239 55.029 56.287 -0.031 0.000 0.962 40 K CB 0.798 33.297 32.500 -0.002 0.000 0.953 40 K HN -0.091 nan 8.250 nan 0.000 0.475 41 P HA -0.223 nan 4.420 nan 0.000 0.216 41 P C 0.473 177.780 177.300 0.012 0.000 1.150 41 P CA 1.461 64.561 63.100 0.001 0.000 0.843 41 P CB 0.290 31.988 31.700 -0.003 0.000 0.787 42 E N -0.937 119.283 120.200 0.034 0.000 2.072 42 E HA -0.146 4.219 4.350 0.026 0.000 0.191 42 E C 2.019 178.626 176.600 0.011 0.000 0.985 42 E CA 0.836 57.257 56.400 0.034 0.000 0.801 42 E CB -0.950 28.790 29.700 0.066 0.000 0.750 42 E HN 0.312 nan 8.360 nan 0.000 0.452 43 F N 1.313 121.194 119.950 -0.116 0.000 2.163 43 F HA -0.059 4.484 4.527 0.027 0.000 0.297 43 F C 2.217 177.901 175.800 -0.193 0.000 1.094 43 F CA 0.794 58.668 58.000 -0.211 0.000 1.290 43 F CB -0.081 38.793 39.000 -0.210 0.000 1.017 43 F HN -0.101 nan 8.300 nan 0.000 0.483 44 L N 0.279 121.517 121.223 0.024 0.000 2.131 44 L HA -0.256 4.099 4.340 0.026 0.000 0.210 44 L C 2.518 179.312 176.870 -0.128 0.000 1.092 44 L CA 1.590 56.401 54.840 -0.048 0.000 0.759 44 L CB -0.675 41.383 42.059 -0.002 0.000 0.903 44 L HN 0.130 nan 8.230 nan 0.000 0.435 45 K N 0.540 120.875 120.400 -0.107 0.000 2.057 45 K HA -0.183 4.152 4.320 0.026 0.000 0.207 45 K C 2.088 178.604 176.600 -0.140 0.000 1.049 45 K CA 1.297 57.529 56.287 -0.092 0.000 0.931 45 K CB -0.001 32.467 32.500 -0.053 0.000 0.714 45 K HN 0.237 nan 8.250 nan 0.000 0.440 46 L N 0.062 121.132 121.223 -0.255 0.000 2.023 46 L HA -0.078 4.277 4.340 0.026 0.000 0.205 46 L C 1.003 177.650 176.870 -0.372 0.000 1.073 46 L CA 0.596 55.251 54.840 -0.308 0.000 0.745 46 L CB -0.182 41.599 42.059 -0.462 0.000 0.900 46 L HN 0.176 nan 8.230 nan 0.000 0.435 47 N N -0.359 117.930 118.700 -0.685 0.000 2.617 47 N HA 0.170 4.926 4.740 0.026 0.000 0.263 47 N C -2.095 173.022 175.510 -0.656 0.000 1.074 47 N CA -2.120 50.352 53.050 -0.963 0.000 0.841 47 N CB 1.396 39.110 38.487 -1.289 0.000 1.221 47 N HN -0.173 nan 8.380 nan 0.000 0.529 48 P HA -0.117 nan 4.420 nan 0.000 0.226 48 P C 0.800 177.934 177.300 -0.277 0.000 1.153 48 P CA 0.889 63.862 63.100 -0.210 0.000 0.777 48 P CB 0.563 32.211 31.700 -0.087 0.000 0.794 49 Q N -0.028 119.431 119.800 -0.569 0.000 2.482 49 Q HA -0.082 4.274 4.340 0.026 0.000 0.209 49 Q C -0.168 175.300 176.000 -0.886 0.000 0.961 49 Q CA 0.059 55.460 55.803 -0.670 0.000 0.945 49 Q CB -0.985 27.434 28.738 -0.531 0.000 1.012 49 Q HN 0.461 nan 8.270 nan 0.000 0.515 50 H N -2.859 116.083 119.070 -0.213 0.000 2.394 50 H HA -0.204 4.367 4.556 0.025 0.000 0.322 50 H C -1.228 174.212 175.328 0.187 0.000 1.012 50 H CA 0.413 56.530 56.048 0.114 0.000 1.084 50 H CB -2.935 26.860 29.762 0.055 0.000 1.597 50 H HN 0.277 nan 8.280 nan 0.000 0.375 51 C N 0.407 119.774 119.300 0.113 0.000 2.994 51 C HA 0.867 5.342 4.460 0.026 0.000 0.305 51 C C 0.482 175.551 174.990 0.131 0.000 1.251 51 C CA -0.999 58.061 59.018 0.070 0.000 1.478 51 C CB 1.244 28.970 27.740 -0.022 0.000 1.922 51 C HN 0.953 nan 8.230 nan 0.000 0.472 52 I N -0.375 120.243 120.570 0.080 0.000 2.562 52 I HA 0.794 4.979 4.170 0.026 0.000 0.301 52 I C -2.482 173.692 176.117 0.094 0.000 1.003 52 I CA -2.211 59.146 61.300 0.095 0.000 1.127 52 I CB 1.816 39.820 38.000 0.007 0.000 1.304 52 I HN 0.510 nan 8.210 nan 0.000 0.446 53 P HA 0.251 nan 4.420 nan 0.000 0.275 53 P C -0.748 176.695 177.300 0.240 0.000 1.228 53 P CA -0.056 63.113 63.100 0.115 0.000 0.786 53 P CB 1.188 33.039 31.700 0.251 0.000 0.927 54 T N 2.608 117.318 114.554 0.259 0.000 2.841 54 T HA 0.404 4.770 4.350 0.026 0.000 0.285 54 T C -0.521 174.415 174.700 0.394 0.000 0.991 54 T CA -0.368 61.927 62.100 0.325 0.000 0.966 54 T CB 0.864 69.846 68.868 0.190 0.000 0.962 54 T HN 0.235 nan 8.240 nan 0.000 0.438 55 L N 4.756 126.179 121.223 0.334 0.000 2.295 55 L HA 0.748 5.103 4.340 0.026 0.000 0.285 55 L C -1.012 175.975 176.870 0.195 0.000 1.035 55 L CA -0.429 54.599 54.840 0.315 0.000 0.806 55 L CB 1.249 43.474 42.059 0.277 0.000 1.214 55 L HN 0.437 nan 8.230 nan 0.000 0.426 56 V N 4.974 125.020 119.914 0.220 0.000 2.350 56 V HA 0.355 4.491 4.120 0.026 0.000 0.285 56 V C -0.362 175.837 176.094 0.174 0.000 1.014 56 V CA -0.814 61.584 62.300 0.163 0.000 0.831 56 V CB 1.176 33.119 31.823 0.201 0.000 1.000 56 V HN 0.892 nan 8.190 nan 0.000 0.433 57 D N 4.280 124.817 120.400 0.228 0.000 2.447 57 D HA 0.050 4.705 4.640 0.026 0.000 0.265 57 D C 1.344 177.775 176.300 0.219 0.000 1.250 57 D CA -0.345 53.822 54.000 0.280 0.000 1.046 57 D CB 0.644 41.762 40.800 0.530 0.000 1.095 57 D HN 0.506 nan 8.370 nan 0.000 0.555 58 E N -0.185 120.143 120.200 0.214 0.000 2.267 58 E HA -0.233 4.132 4.350 0.026 0.000 0.197 58 E C 0.075 176.762 176.600 0.144 0.000 0.998 58 E CA 1.239 57.731 56.400 0.154 0.000 0.830 58 E CB -0.370 29.418 29.700 0.147 0.000 0.751 58 E HN 0.491 nan 8.360 nan 0.000 0.491 59 D N 0.012 120.520 120.400 0.180 0.000 2.369 59 D HA 0.173 4.828 4.640 0.026 0.000 0.211 59 D C 0.939 177.335 176.300 0.161 0.000 1.077 59 D CA 0.747 54.837 54.000 0.151 0.000 0.842 59 D CB 0.755 41.642 40.800 0.144 0.000 0.947 59 D HN 0.414 nan 8.370 nan 0.000 0.509 60 G N 1.541 110.447 108.800 0.176 0.000 2.157 60 G HA2 -0.294 3.682 3.960 0.026 0.000 0.248 60 G HA3 -0.294 3.682 3.960 0.026 0.000 0.248 60 G C 0.174 175.179 174.900 0.176 0.000 0.979 60 G CA -0.164 45.026 45.100 0.151 0.000 0.650 60 G HN 0.349 nan 8.290 nan 0.000 0.529 61 F N 1.890 121.889 119.950 0.081 0.000 2.543 61 F HA 0.520 5.062 4.527 0.026 0.000 0.375 61 F C 0.407 176.238 175.800 0.051 0.000 1.075 61 F CA -0.568 57.461 58.000 0.047 0.000 1.225 61 F CB 0.955 39.977 39.000 0.037 0.000 1.099 61 F HN 0.059 nan 8.300 nan 0.000 0.561 62 V N 8.032 127.532 119.914 -0.689 0.000 2.435 62 V HA 0.491 4.627 4.120 0.026 0.000 0.290 62 V C -0.683 174.897 176.094 -0.858 0.000 1.030 62 V CA -0.770 61.232 62.300 -0.497 0.000 0.881 62 V CB 1.225 32.975 31.823 -0.121 0.000 0.983 62 V HN 0.726 nan 8.190 nan 0.000 0.445 63 L N 6.307 127.229 121.223 -0.501 0.000 2.431 63 L HA 0.851 5.206 4.340 0.026 0.000 0.266 63 L C -0.961 175.897 176.870 -0.019 0.000 0.978 63 L CA -0.204 54.339 54.840 -0.494 0.000 0.822 63 L CB 1.962 43.733 42.059 -0.480 0.000 1.310 63 L HN 0.825 nan 8.230 nan 0.000 0.409 64 W N 2.787 124.016 121.300 -0.118 0.000 3.335 64 W HA 0.813 5.488 4.660 0.024 0.000 0.335 64 W C -0.458 176.051 176.519 -0.016 0.000 1.164 64 W CA -1.010 56.315 57.345 -0.033 0.000 1.010 64 W CB 0.228 29.668 29.460 -0.033 0.000 1.524 64 W HN 0.826 nan 8.180 nan 0.000 0.605 65 E N 0.374 120.737 120.200 0.270 0.000 7.199 65 E HA -0.208 4.157 4.350 0.026 0.000 0.263 65 E C 0.865 177.507 176.600 0.071 0.000 1.009 65 E CA 0.765 57.236 56.400 0.118 0.000 1.473 65 E CB -0.906 28.805 29.700 0.018 0.000 0.927 65 E HN 0.936 nan 8.360 nan 0.000 0.276 66 S N 4.602 120.350 115.700 0.080 0.000 2.387 66 S HA -0.282 4.203 4.470 0.026 0.000 0.230 66 S C 1.650 176.264 174.600 0.023 0.000 1.035 66 S CA 1.474 59.720 58.200 0.076 0.000 1.014 66 S CB -0.174 63.057 63.200 0.053 0.000 0.836 66 S HN 0.644 nan 8.310 nan 0.000 0.466 67 R N 1.353 121.835 120.500 -0.029 0.000 2.115 67 R HA 0.257 4.613 4.340 0.026 0.000 0.226 67 R C 2.732 178.990 176.300 -0.071 0.000 1.100 67 R CA 1.009 57.066 56.100 -0.071 0.000 0.980 67 R CB -0.634 29.582 30.300 -0.139 0.000 0.875 67 R HN 0.568 nan 8.270 nan 0.000 0.445 68 A N 1.125 123.908 122.820 -0.061 0.000 1.930 68 A HA -0.094 4.241 4.320 0.026 0.000 0.217 68 A C 2.087 179.691 177.584 0.034 0.000 1.175 68 A CA 1.039 53.053 52.037 -0.038 0.000 0.627 68 A CB -0.387 18.566 19.000 -0.079 0.000 0.815 68 A HN 0.158 nan 8.150 nan 0.000 0.443 69 I N -0.575 120.029 120.570 0.056 0.000 2.179 69 I HA -0.319 3.866 4.170 0.026 0.000 0.242 69 I C 2.779 178.967 176.117 0.118 0.000 1.088 69 I CA 1.471 62.857 61.300 0.143 0.000 1.357 69 I CB -0.570 37.521 38.000 0.152 0.000 1.051 69 I HN 0.429 nan 8.210 nan 0.000 0.409 70 Q N 0.733 120.551 119.800 0.029 0.000 2.045 70 Q HA -0.238 4.117 4.340 0.026 0.000 0.206 70 Q C 2.386 178.333 176.000 -0.088 0.000 0.991 70 Q CA 1.881 57.664 55.803 -0.034 0.000 0.851 70 Q CB -0.239 28.462 28.738 -0.061 0.000 0.911 70 Q HN 0.537 nan 8.270 nan 0.000 0.418 71 I N -0.543 119.946 120.570 -0.135 0.000 2.179 71 I HA -0.298 3.887 4.170 0.026 0.000 0.242 71 I C 2.273 178.371 176.117 -0.031 0.000 1.088 71 I CA 1.166 62.300 61.300 -0.277 0.000 1.357 71 I CB -0.334 37.521 38.000 -0.242 0.000 1.051 71 I HN 0.225 nan 8.210 nan 0.000 0.409 72 Y N 1.498 121.786 120.300 -0.020 0.000 2.207 72 Y HA -0.228 4.337 4.550 0.025 0.000 0.287 72 Y C 2.241 178.240 175.900 0.166 0.000 1.156 72 Y CA 1.488 59.638 58.100 0.083 0.000 1.182 72 Y CB -0.328 38.223 38.460 0.151 0.000 0.979 72 Y HN 0.042 nan 8.280 nan 0.000 0.521 73 L N -1.507 119.780 121.223 0.106 0.000 2.046 73 L HA -0.228 4.127 4.340 0.026 0.000 0.208 73 L C 2.317 179.224 176.870 0.062 0.000 1.077 73 L CA 1.239 56.129 54.840 0.083 0.000 0.747 73 L CB -0.712 41.350 42.059 0.005 0.000 0.896 73 L HN 0.084 nan 8.230 nan 0.000 0.432 74 V N -0.510 119.405 119.914 0.001 0.000 2.283 74 V HA -0.219 3.917 4.120 0.026 0.000 0.243 74 V C 2.356 178.468 176.094 0.029 0.000 1.039 74 V CA 1.614 63.920 62.300 0.011 0.000 1.016 74 V CB -0.465 31.349 31.823 -0.016 0.000 0.650 74 V HN 0.419 nan 8.190 nan 0.000 0.449 75 E N 0.081 120.299 120.200 0.030 0.000 2.077 75 E HA -0.277 4.088 4.350 0.026 0.000 0.193 75 E C 2.215 178.772 176.600 -0.072 0.000 0.989 75 E CA 1.656 58.083 56.400 0.044 0.000 0.800 75 E CB -0.046 29.717 29.700 0.104 0.000 0.746 75 E HN 0.542 nan 8.360 nan 0.000 0.452 76 K N -0.218 120.048 120.400 -0.224 0.000 2.190 76 K HA -0.022 4.314 4.320 0.026 0.000 0.202 76 K C 1.353 177.662 176.600 -0.485 0.000 1.045 76 K CA 0.470 56.472 56.287 -0.475 0.000 0.976 76 K CB 0.178 32.128 32.500 -0.917 0.000 0.849 76 K HN 0.042 nan 8.250 nan 0.000 0.468 77 Y N -0.748 119.461 120.300 -0.152 0.000 2.457 77 Y HA 0.276 4.842 4.550 0.028 0.000 0.263 77 Y C 1.637 177.593 175.900 0.092 0.000 1.164 77 Y CA 0.171 58.228 58.100 -0.071 0.000 1.274 77 Y CB 1.093 39.474 38.460 -0.132 0.000 1.097 77 Y HN 0.207 nan 8.280 nan 0.000 0.523 78 G N -0.892 108.010 108.800 0.170 0.000 3.192 78 G HA2 0.220 4.195 3.960 0.026 0.000 0.239 78 G HA3 0.220 4.195 3.960 0.026 0.000 0.239 78 G C 1.490 176.381 174.900 -0.014 0.000 1.084 78 G CA 0.467 45.638 45.100 0.119 0.000 0.784 78 G HN 0.309 nan 8.290 nan 0.000 0.540 79 A N 1.314 124.162 122.820 0.046 0.000 2.172 79 A HA -0.007 4.328 4.320 0.026 0.000 0.216 79 A C 1.997 179.579 177.584 -0.003 0.000 1.154 79 A CA 1.343 53.376 52.037 -0.007 0.000 0.701 79 A CB -0.639 18.349 19.000 -0.019 0.000 0.789 79 A HN 0.612 nan 8.150 nan 0.000 0.465 80 H N -1.667 117.387 119.070 -0.028 0.000 2.524 80 H HA 0.017 4.588 4.556 0.025 0.000 0.282 80 H C -0.632 174.687 175.328 -0.016 0.000 1.016 80 H CA 1.124 57.160 56.048 -0.021 0.000 1.270 80 H CB -0.014 29.739 29.762 -0.015 0.000 1.394 80 H HN 0.355 nan 8.280 nan 0.000 0.568 81 D N 0.460 120.534 120.400 -0.543 0.000 2.404 81 D HA 0.377 5.032 4.640 0.026 0.000 0.267 81 D C 0.965 177.138 176.300 -0.211 0.000 1.194 81 D CA 0.027 53.808 54.000 -0.365 0.000 0.910 81 D CB 1.069 41.584 40.800 -0.476 0.000 1.090 81 D HN 0.218 nan 8.370 nan 0.000 0.511 82 A N 3.155 125.902 122.820 -0.122 0.000 1.917 82 A HA -0.209 4.127 4.320 0.026 0.000 0.219 82 A C 1.648 179.191 177.584 -0.069 0.000 1.182 82 A CA 1.501 53.491 52.037 -0.078 0.000 0.633 82 A CB -0.081 18.887 19.000 -0.053 0.000 0.819 82 A HN 0.459 nan 8.150 nan 0.000 0.448 83 D N -0.659 119.699 120.400 -0.070 0.000 2.117 83 D HA -0.097 4.558 4.640 0.026 0.000 0.198 83 D C 1.849 178.114 176.300 -0.059 0.000 0.982 83 D CA 1.238 55.204 54.000 -0.056 0.000 0.828 83 D CB -0.415 40.356 40.800 -0.048 0.000 0.967 83 D HN 0.381 nan 8.370 nan 0.000 0.464 84 L N 0.944 122.118 121.223 -0.081 0.000 2.027 84 L HA -0.028 4.328 4.340 0.026 0.000 0.206 84 L C 2.091 178.928 176.870 -0.055 0.000 1.074 84 L CA 1.833 56.628 54.840 -0.076 0.000 0.745 84 L CB -0.855 41.141 42.059 -0.105 0.000 0.898 84 L HN -0.023 nan 8.230 nan 0.000 0.433 85 A N -0.590 122.195 122.820 -0.059 0.000 1.908 85 A HA -0.280 4.055 4.320 0.026 0.000 0.218 85 A C 2.261 179.856 177.584 0.017 0.000 1.181 85 A CA 1.881 53.914 52.037 -0.007 0.000 0.627 85 A CB -0.842 18.151 19.000 -0.010 0.000 0.818 85 A HN 0.578 nan 8.150 nan 0.000 0.445 86 E N 0.135 120.324 120.200 -0.018 0.000 2.110 86 E HA -0.168 4.197 4.350 0.026 0.000 0.193 86 E C 2.157 178.742 176.600 -0.025 0.000 0.988 86 E CA 1.551 57.934 56.400 -0.028 0.000 0.804 86 E CB -0.242 29.433 29.700 -0.040 0.000 0.745 86 E HN 0.621 nan 8.360 nan 0.000 0.458 87 R N -0.381 120.102 120.500 -0.028 0.000 2.075 87 R HA -0.024 4.331 4.340 0.026 0.000 0.232 87 R C 2.527 178.811 176.300 -0.027 0.000 1.126 87 R CA 1.445 57.523 56.100 -0.038 0.000 0.963 87 R CB -0.366 29.903 30.300 -0.052 0.000 0.858 87 R HN 0.259 nan 8.270 nan 0.000 0.435 88 L N -1.207 120.016 121.223 0.000 0.000 2.156 88 L HA -0.069 4.286 4.340 0.026 0.000 0.208 88 L C 0.456 177.407 176.870 0.134 0.000 1.095 88 L CA 0.686 55.544 54.840 0.030 0.000 0.770 88 L CB 0.162 42.232 42.059 0.019 0.000 0.914 88 L HN 0.181 nan 8.230 nan 0.000 0.439 89 Y N 0.787 121.057 120.300 -0.050 0.000 2.542 89 Y HA 0.323 4.890 4.550 0.027 0.000 0.316 89 Y C -2.593 173.273 175.900 -0.058 0.000 1.107 89 Y CA -3.510 54.561 58.100 -0.049 0.000 1.233 89 Y CB 0.346 38.793 38.460 -0.022 0.000 1.111 89 Y HN -0.143 nan 8.280 nan 0.000 0.613 90 P HA 0.054 nan 4.420 nan 0.000 0.266 90 P C 0.698 177.827 177.300 -0.285 0.000 1.195 90 P CA 0.630 63.632 63.100 -0.165 0.000 0.768 90 P CB 1.321 32.952 31.700 -0.114 0.000 0.838 91 S N 0.500 116.075 115.700 -0.208 0.000 2.470 91 S HA -0.074 4.411 4.470 0.026 0.000 0.225 91 S C 0.622 175.125 174.600 -0.162 0.000 1.006 91 S CA 0.110 58.184 58.200 -0.210 0.000 0.934 91 S CB -0.810 62.311 63.200 -0.133 0.000 0.778 91 S HN 0.502 nan 8.310 nan 0.000 0.517 92 D N 3.554 123.877 120.400 -0.128 0.000 2.520 92 D HA 0.129 4.784 4.640 0.026 0.000 0.243 92 D C -1.531 174.703 176.300 -0.109 0.000 1.160 92 D CA -1.271 52.671 54.000 -0.097 0.000 0.877 92 D CB 0.869 41.623 40.800 -0.076 0.000 1.150 92 D HN 0.029 nan 8.370 nan 0.000 0.494 93 P HA -0.202 nan 4.420 nan 0.000 0.216 93 P C 1.209 178.471 177.300 -0.064 0.000 1.153 93 P CA 1.161 64.222 63.100 -0.066 0.000 0.858 93 P CB 0.094 31.771 31.700 -0.038 0.000 0.789 94 R N -0.133 120.333 120.500 -0.058 0.000 2.070 94 R HA -0.086 4.270 4.340 0.026 0.000 0.233 94 R C 2.338 178.596 176.300 -0.070 0.000 1.137 94 R CA 1.395 57.463 56.100 -0.053 0.000 0.945 94 R CB -0.268 30.006 30.300 -0.044 0.000 0.845 94 R HN 0.036 nan 8.270 nan 0.000 0.430 95 R N -0.024 120.426 120.500 -0.082 0.000 2.081 95 R HA -0.138 4.217 4.340 0.026 0.000 0.235 95 R C 2.499 178.717 176.300 -0.135 0.000 1.131 95 R CA 1.571 57.616 56.100 -0.091 0.000 0.960 95 R CB -0.379 29.871 30.300 -0.083 0.000 0.856 95 R HN 0.263 nan 8.270 nan 0.000 0.436 96 R N 0.693 121.073 120.500 -0.200 0.000 2.096 96 R HA -0.086 4.269 4.340 0.026 0.000 0.235 96 R C 2.140 178.231 176.300 -0.349 0.000 1.127 96 R CA 1.357 57.242 56.100 -0.358 0.000 0.968 96 R CB -0.174 29.853 30.300 -0.454 0.000 0.861 96 R HN 0.201 nan 8.270 nan 0.000 0.440 97 A N 0.124 122.863 122.820 -0.136 0.000 1.933 97 A HA -0.103 4.233 4.320 0.026 0.000 0.218 97 A C 2.177 179.762 177.584 0.001 0.000 1.175 97 A CA 1.594 53.633 52.037 0.002 0.000 0.628 97 A CB -0.394 18.612 19.000 0.009 0.000 0.814 97 A HN 0.225 nan 8.150 nan 0.000 0.444 98 V N -0.531 119.349 119.914 -0.056 0.000 2.358 98 V HA -0.194 3.941 4.120 0.026 0.000 0.246 98 V C 2.537 178.608 176.094 -0.038 0.000 1.047 98 V CA 1.749 64.007 62.300 -0.069 0.000 1.035 98 V CB -0.801 30.968 31.823 -0.090 0.000 0.658 98 V HN 0.359 nan 8.190 nan 0.000 0.452 99 V N 0.051 119.939 119.914 -0.043 0.000 2.255 99 V HA -0.334 3.801 4.120 0.026 0.000 0.247 99 V C 2.296 178.464 176.094 0.124 0.000 1.051 99 V CA 2.509 64.817 62.300 0.013 0.000 1.018 99 V CB -0.940 30.883 31.823 -0.000 0.000 0.641 99 V HN 0.646 nan 8.190 nan 0.000 0.445 100 H N -0.554 118.615 119.070 0.165 0.000 2.319 100 H HA -0.247 4.324 4.556 0.025 0.000 0.299 100 H C 2.474 177.992 175.328 0.317 0.000 1.092 100 H CA 1.760 57.959 56.048 0.253 0.000 1.302 100 H CB 0.024 29.951 29.762 0.275 0.000 1.373 100 H HN 0.464 nan 8.280 nan 0.000 0.497 101 Q N 0.882 120.866 119.800 0.307 0.000 2.077 101 Q HA -0.204 4.152 4.340 0.026 0.000 0.206 101 Q C 2.086 178.198 176.000 0.185 0.000 0.989 101 Q CA 1.318 57.235 55.803 0.190 0.000 0.853 101 Q CB 0.168 28.909 28.738 0.005 0.000 0.907 101 Q HN 0.310 nan 8.270 nan 0.000 0.418 102 R N 0.208 120.768 120.500 0.099 0.000 2.092 102 R HA -0.046 4.309 4.340 0.026 0.000 0.231 102 R C 2.400 178.840 176.300 0.233 0.000 1.119 102 R CA 0.859 57.031 56.100 0.119 0.000 0.970 102 R CB -0.702 29.611 30.300 0.022 0.000 0.864 102 R HN 0.392 nan 8.270 nan 0.000 0.440 103 L N -0.565 120.766 121.223 0.180 0.000 2.046 103 L HA -0.144 4.211 4.340 0.026 0.000 0.208 103 L C 2.284 179.169 176.870 0.024 0.000 1.077 103 L CA 1.376 56.260 54.840 0.073 0.000 0.747 103 L CB -0.459 41.594 42.059 -0.009 0.000 0.896 103 L HN 0.034 nan 8.230 nan 0.000 0.432 104 F N -1.101 118.939 119.950 0.150 0.000 2.186 104 F HA -0.240 4.303 4.527 0.028 0.000 0.299 104 F C 2.351 178.249 175.800 0.162 0.000 1.090 104 F CA 1.360 59.438 58.000 0.129 0.000 1.307 104 F CB -0.437 38.625 39.000 0.103 0.000 1.019 104 F HN -0.034 nan 8.300 nan 0.000 0.489 105 F N 1.312 121.401 119.950 0.231 0.000 2.126 105 F HA -0.273 4.269 4.527 0.025 0.000 0.299 105 F C 2.193 178.103 175.800 0.183 0.000 1.096 105 F CA 2.036 60.146 58.000 0.184 0.000 1.255 105 F CB -0.675 38.418 39.000 0.156 0.000 0.997 105 F HN -0.055 nan 8.300 nan 0.000 0.479 106 D N -0.246 120.232 120.400 0.129 0.000 2.097 106 D HA -0.188 4.467 4.640 0.026 0.000 0.195 106 D C 2.393 178.716 176.300 0.039 0.000 0.989 106 D CA 1.545 55.562 54.000 0.028 0.000 0.827 106 D CB -0.519 40.354 40.800 0.121 0.000 0.966 106 D HN 0.223 nan 8.370 nan 0.000 0.456 107 V N -0.098 119.853 119.914 0.062 0.000 2.358 107 V HA -0.078 4.058 4.120 0.026 0.000 0.246 107 V C 2.063 178.232 176.094 0.125 0.000 1.047 107 V CA 2.139 64.495 62.300 0.095 0.000 1.035 107 V CB -0.313 31.530 31.823 0.033 0.000 0.658 107 V HN 0.324 nan 8.190 nan 0.000 0.452 108 A N -1.935 120.951 122.820 0.111 0.000 2.147 108 A HA 0.236 4.571 4.320 0.026 0.000 0.211 108 A C 1.812 179.426 177.584 0.051 0.000 1.160 108 A CA 1.306 53.412 52.037 0.114 0.000 0.781 108 A CB 0.263 19.363 19.000 0.168 0.000 0.842 108 A HN 0.427 nan 8.150 nan 0.000 0.475 109 V N -1.755 118.114 119.914 -0.074 0.000 3.449 109 V HA 0.101 4.236 4.120 0.026 0.000 0.208 109 V C 1.951 177.925 176.094 -0.199 0.000 1.269 109 V CA 0.587 62.790 62.300 -0.161 0.000 1.301 109 V CB -0.799 30.849 31.823 -0.291 0.000 1.306 109 V HN 0.348 nan 8.190 nan 0.000 0.531 110 L N -0.248 120.701 121.223 -0.457 0.000 1.976 110 L HA -0.149 4.207 4.340 0.026 0.000 0.209 110 L C 2.348 179.314 176.870 0.160 0.000 1.071 110 L CA 2.472 57.197 54.840 -0.191 0.000 0.746 110 L CB -0.771 41.129 42.059 -0.264 0.000 0.890 110 L HN 0.492 nan 8.230 nan 0.000 0.432 111 Y N -0.713 119.617 120.300 0.050 0.000 2.263 111 Y HA -0.216 4.347 4.550 0.022 0.000 0.292 111 Y C 2.724 178.730 175.900 0.177 0.000 1.130 111 Y CA 1.796 59.968 58.100 0.120 0.000 1.179 111 Y CB -0.218 38.274 38.460 0.053 0.000 0.998 111 Y HN 0.339 nan 8.280 nan 0.000 0.532 112 Q N 0.961 120.848 119.800 0.145 0.000 2.077 112 Q HA -0.248 4.108 4.340 0.026 0.000 0.206 112 Q C 2.181 178.203 176.000 0.038 0.000 0.989 112 Q CA 2.152 58.012 55.803 0.095 0.000 0.853 112 Q CB -0.199 28.601 28.738 0.104 0.000 0.907 112 Q HN 0.523 nan 8.270 nan 0.000 0.418 113 R N -0.984 119.555 120.500 0.065 0.000 2.115 113 R HA -0.073 4.283 4.340 0.026 0.000 0.226 113 R C 2.237 178.583 176.300 0.077 0.000 1.100 113 R CA 1.012 57.158 56.100 0.077 0.000 0.980 113 R CB -0.421 29.937 30.300 0.097 0.000 0.875 113 R HN 0.230 nan 8.270 nan 0.000 0.445 114 F N 1.655 121.542 119.950 -0.105 0.000 2.069 114 F HA -0.234 4.306 4.527 0.023 0.000 0.298 114 F C 2.295 178.020 175.800 -0.124 0.000 1.113 114 F CA 1.734 59.584 58.000 -0.250 0.000 1.214 114 F CB -0.380 38.177 39.000 -0.738 0.000 0.978 114 F HN -0.009 nan 8.300 nan 0.000 0.474 115 A N 0.015 122.722 122.820 -0.189 0.000 1.933 115 A HA -0.212 4.124 4.320 0.026 0.000 0.218 115 A C 2.104 179.648 177.584 -0.066 0.000 1.175 115 A CA 1.852 53.805 52.037 -0.141 0.000 0.628 115 A CB -0.978 17.948 19.000 -0.124 0.000 0.814 115 A HN 0.601 nan 8.150 nan 0.000 0.444 116 E N -2.017 118.161 120.200 -0.038 0.000 2.118 116 E HA -0.225 4.141 4.350 0.026 0.000 0.195 116 E C 1.795 178.379 176.600 -0.027 0.000 0.992 116 E CA 1.627 58.022 56.400 -0.010 0.000 0.804 116 E CB -0.224 29.489 29.700 0.022 0.000 0.741 116 E HN 0.836 nan 8.360 nan 0.000 0.458 117 Y N -0.896 119.281 120.300 -0.206 0.000 2.262 117 Y HA -0.103 4.461 4.550 0.024 0.000 0.295 117 Y C 1.521 177.209 175.900 -0.354 0.000 1.121 117 Y CA 1.208 59.118 58.100 -0.316 0.000 1.144 117 Y CB -0.039 38.148 38.460 -0.455 0.000 1.043 117 Y HN -0.023 nan 8.280 nan 0.000 0.528 118 Y N 0.047 120.157 120.300 -0.317 0.000 2.347 118 Y HA -0.007 4.562 4.550 0.032 0.000 0.294 118 Y C 2.316 178.204 175.900 -0.020 0.000 1.117 118 Y CA 1.075 59.033 58.100 -0.237 0.000 1.184 118 Y CB -0.081 38.037 38.460 -0.571 0.000 1.047 118 Y HN 0.078 nan 8.280 nan 0.000 0.546 119 E N 0.235 120.507 120.200 0.120 0.000 2.110 119 E HA -0.177 4.189 4.350 0.026 0.000 0.193 119 E C -0.813 175.880 176.600 0.155 0.000 0.988 119 E CA 1.069 57.584 56.400 0.193 0.000 0.804 119 E CB -1.087 28.768 29.700 0.258 0.000 0.745 119 E HN 0.392 nan 8.360 nan 0.000 0.458 120 P HA -0.206 nan 4.420 nan 0.000 0.217 120 P C 0.946 178.228 177.300 -0.029 0.000 1.151 120 P CA 1.423 64.533 63.100 0.016 0.000 0.849 120 P CB -0.033 31.611 31.700 -0.094 0.000 0.787 121 Q N -1.288 118.445 119.800 -0.112 0.000 2.291 121 Q HA -0.075 4.280 4.340 0.026 0.000 0.205 121 Q C 2.090 177.864 176.000 -0.377 0.000 0.970 121 Q CA 0.864 56.533 55.803 -0.223 0.000 0.876 121 Q CB -0.432 28.182 28.738 -0.205 0.000 0.935 121 Q HN 0.360 nan 8.270 nan 0.000 0.455 122 I N -0.485 119.841 120.570 -0.406 0.000 2.277 122 I HA -0.192 3.993 4.170 0.026 0.000 0.243 122 I C 1.379 177.171 176.117 -0.543 0.000 1.094 122 I CA 1.066 61.961 61.300 -0.676 0.000 1.393 122 I CB -0.039 37.398 38.000 -0.938 0.000 1.078 122 I HN 0.115 nan 8.210 nan 0.000 0.417 123 F N 0.727 120.518 119.950 -0.265 0.000 2.748 123 F HA 0.118 4.665 4.527 0.033 0.000 0.299 123 F C 1.839 177.550 175.800 -0.147 0.000 1.154 123 F CA 0.872 58.763 58.000 -0.181 0.000 1.446 123 F CB -0.156 38.764 39.000 -0.134 0.000 1.112 123 F HN 0.224 nan 8.300 nan 0.000 0.584 124 G N 0.090 108.876 108.800 -0.024 0.000 2.157 124 G HA2 -0.299 3.677 3.960 0.026 0.000 0.239 124 G HA3 -0.299 3.677 3.960 0.026 0.000 0.239 124 G C 0.688 175.568 174.900 -0.034 0.000 0.982 124 G CA -0.032 45.039 45.100 -0.048 0.000 0.650 124 G HN 0.420 nan 8.290 nan 0.000 0.527 125 Q N -0.056 119.732 119.800 -0.019 0.000 2.225 125 Q HA 0.192 4.548 4.340 0.026 0.000 0.222 125 Q C 0.964 176.920 176.000 -0.072 0.000 0.887 125 Q CA 0.045 55.824 55.803 -0.040 0.000 0.958 125 Q CB 0.317 29.031 28.738 -0.040 0.000 1.058 125 Q HN 0.534 nan 8.270 nan 0.000 0.459 126 K N 1.331 121.679 120.400 -0.087 0.000 2.402 126 K HA 0.112 4.447 4.320 0.026 0.000 0.285 126 K C -0.834 175.712 176.600 -0.090 0.000 1.054 126 K CA -0.116 56.102 56.287 -0.114 0.000 1.001 126 K CB 0.535 32.968 32.500 -0.113 0.000 0.946 126 K HN -0.074 nan 8.250 nan 0.000 0.473 127 V N 8.047 127.900 119.914 -0.102 0.000 2.383 127 V HA 0.137 4.272 4.120 0.026 0.000 0.275 127 V C -1.056 175.004 176.094 -0.056 0.000 1.036 127 V CA -1.479 60.781 62.300 -0.067 0.000 0.889 127 V CB 0.960 32.749 31.823 -0.058 0.000 0.985 127 V HN 0.894 nan 8.190 nan 0.000 0.459 128 P HA -0.082 nan 4.420 nan 0.000 0.216 128 P C 0.338 177.641 177.300 0.004 0.000 1.150 128 P CA 1.335 64.428 63.100 -0.012 0.000 0.837 128 P CB 0.060 31.756 31.700 -0.007 0.000 0.786 129 V N -2.992 116.923 119.914 0.002 0.000 2.448 129 V HA 0.906 5.042 4.120 0.026 0.000 0.295 129 V C 0.040 176.144 176.094 0.015 0.000 1.025 129 V CA -0.540 61.769 62.300 0.014 0.000 0.859 129 V CB 1.313 33.142 31.823 0.009 0.000 0.988 129 V HN 0.178 nan 8.190 nan 0.000 0.431 130 G N 2.439 111.262 108.800 0.038 0.000 3.042 130 G HA2 0.544 4.519 3.960 0.026 0.000 0.278 130 G HA3 0.544 4.519 3.960 0.026 0.000 0.278 130 G C -1.340 173.587 174.900 0.045 0.000 1.371 130 G CA -0.666 44.461 45.100 0.045 0.000 1.009 130 G HN 0.934 nan 8.290 nan 0.000 0.523 131 D N -0.271 120.155 120.400 0.044 0.000 2.417 131 D HA 0.282 4.937 4.640 0.026 0.000 0.250 131 D C -1.165 175.152 176.300 0.029 0.000 1.166 131 D CA -1.184 52.835 54.000 0.031 0.000 0.881 131 D CB 1.533 42.350 40.800 0.028 0.000 1.164 131 D HN -0.032 nan 8.370 nan 0.000 0.467 132 P HA -0.004 nan 4.420 nan 0.000 0.220 132 P C 1.387 178.681 177.300 -0.010 0.000 1.148 132 P CA 0.870 63.967 63.100 -0.006 0.000 0.803 132 P CB 0.122 31.820 31.700 -0.004 0.000 0.782 133 G N 0.508 109.311 108.800 0.004 0.000 2.442 133 G HA2 -0.256 3.720 3.960 0.026 0.000 0.219 133 G HA3 -0.256 3.720 3.960 0.026 0.000 0.219 133 G C 1.651 176.555 174.900 0.006 0.000 1.141 133 G CA 0.456 45.562 45.100 0.008 0.000 0.763 133 G HN 0.185 nan 8.290 nan 0.000 0.554 134 R N 0.022 120.529 120.500 0.011 0.000 2.115 134 R HA 0.091 4.447 4.340 0.026 0.000 0.230 134 R C 2.572 178.825 176.300 -0.079 0.000 1.111 134 R CA 0.529 56.636 56.100 0.012 0.000 0.976 134 R CB -0.723 29.639 30.300 0.104 0.000 0.870 134 R HN 0.408 nan 8.270 nan 0.000 0.445 135 L N 0.083 121.224 121.223 -0.135 0.000 2.095 135 L HA -0.050 4.305 4.340 0.026 0.000 0.204 135 L C 2.629 179.469 176.870 -0.049 0.000 1.080 135 L CA 1.078 55.807 54.840 -0.185 0.000 0.759 135 L CB -0.390 41.546 42.059 -0.205 0.000 0.914 135 L HN 0.090 nan 8.230 nan 0.000 0.439 136 R N -0.585 119.898 120.500 -0.029 0.000 2.105 136 R HA -0.152 4.204 4.340 0.026 0.000 0.239 136 R C 2.567 178.863 176.300 -0.006 0.000 1.135 136 R CA 1.446 57.542 56.100 -0.007 0.000 0.967 136 R CB -0.442 29.855 30.300 -0.006 0.000 0.861 136 R HN 0.208 nan 8.270 nan 0.000 0.442 137 S N 0.599 116.300 115.700 0.002 0.000 2.368 137 S HA -0.112 4.374 4.470 0.026 0.000 0.225 137 S C 1.929 176.540 174.600 0.018 0.000 1.030 137 S CA 1.213 59.423 58.200 0.017 0.000 0.999 137 S CB 0.021 63.242 63.200 0.035 0.000 0.844 137 S HN 0.205 nan 8.310 nan 0.000 0.459 138 M N 0.698 120.326 119.600 0.047 0.000 2.132 138 M HA -0.082 4.413 4.480 0.026 0.000 0.263 138 M C 2.306 178.597 176.300 -0.016 0.000 1.065 138 M CA 1.517 56.871 55.300 0.091 0.000 1.122 138 M CB -0.501 32.240 32.600 0.236 0.000 1.365 138 M HN 0.450 nan 8.290 nan 0.000 0.411 139 E N 0.678 120.912 120.200 0.057 0.000 2.070 139 E HA -0.314 4.052 4.350 0.026 0.000 0.197 139 E C 2.013 178.526 176.600 -0.145 0.000 1.004 139 E CA 1.734 58.164 56.400 0.051 0.000 0.805 139 E CB -0.158 29.612 29.700 0.116 0.000 0.744 139 E HN 0.534 nan 8.360 nan 0.000 0.451 140 Q N -0.136 119.550 119.800 -0.190 0.000 2.084 140 Q HA -0.194 4.162 4.340 0.026 0.000 0.202 140 Q C 2.098 177.689 176.000 -0.681 0.000 0.978 140 Q CA 1.533 57.076 55.803 -0.432 0.000 0.844 140 Q CB -0.202 28.346 28.738 -0.317 0.000 0.898 140 Q HN 0.382 nan 8.270 nan 0.000 0.426 141 A N 0.655 123.293 122.820 -0.303 0.000 1.902 141 A HA -0.164 4.172 4.320 0.026 0.000 0.217 141 A C 2.024 179.516 177.584 -0.154 0.000 1.181 141 A CA 1.233 53.231 52.037 -0.064 0.000 0.623 141 A CB -0.667 18.323 19.000 -0.017 0.000 0.818 141 A HN 0.443 nan 8.150 nan 0.000 0.443 142 L N -0.838 120.118 121.223 -0.446 0.000 2.141 142 L HA -0.167 4.189 4.340 0.026 0.000 0.209 142 L C 2.528 178.956 176.870 -0.738 0.000 1.094 142 L CA 1.331 55.717 54.840 -0.757 0.000 0.763 142 L CB -0.485 40.801 42.059 -1.287 0.000 0.908 142 L HN 0.464 nan 8.230 nan 0.000 0.437 143 E N -0.086 119.779 120.200 -0.558 0.000 2.077 143 E HA -0.209 4.156 4.350 0.026 0.000 0.193 143 E C 2.142 178.546 176.600 -0.326 0.000 0.989 143 E CA 1.366 57.578 56.400 -0.314 0.000 0.800 143 E CB -0.189 29.343 29.700 -0.280 0.000 0.746 143 E HN 0.425 nan 8.360 nan 0.000 0.452 144 F N 0.538 120.281 119.950 -0.345 0.000 2.069 144 F HA -0.242 4.300 4.527 0.025 0.000 0.298 144 F C 2.454 177.462 175.800 -1.320 0.000 1.113 144 F CA 0.216 57.773 58.000 -0.737 0.000 1.214 144 F CB -0.272 38.462 39.000 -0.443 0.000 0.978 144 F HN 0.083 nan 8.300 nan 0.000 0.474 145 L N 1.083 121.979 121.223 -0.545 0.000 2.012 145 L HA -0.276 4.079 4.340 0.026 0.000 0.210 145 L C 1.912 178.572 176.870 -0.351 0.000 1.073 145 L CA 1.968 56.556 54.840 -0.421 0.000 0.748 145 L CB -1.143 40.838 42.059 -0.130 0.000 0.891 145 L HN 0.050 nan 8.230 nan 0.000 0.431 146 N N -1.628 116.910 118.700 -0.270 0.000 2.149 146 N HA -0.185 4.570 4.740 0.026 0.000 0.188 146 N C 1.619 177.062 175.510 -0.112 0.000 1.019 146 N CA 1.887 54.869 53.050 -0.113 0.000 0.857 146 N CB -0.118 38.386 38.487 0.029 0.000 0.997 146 N HN 0.452 nan 8.380 nan 0.000 0.426 147 T N -0.614 113.813 114.554 -0.213 0.000 2.812 147 T HA -0.016 4.349 4.350 0.026 0.000 0.264 147 T C 1.491 176.163 174.700 -0.048 0.000 1.042 147 T CA 0.974 62.987 62.100 -0.145 0.000 1.140 147 T CB -0.448 68.319 68.868 -0.169 0.000 0.870 147 T HN 0.265 nan 8.240 nan 0.000 0.445 148 F N 0.863 120.749 119.950 -0.106 0.000 2.202 148 F HA 0.024 4.566 4.527 0.025 0.000 0.301 148 F C 1.853 177.578 175.800 -0.125 0.000 1.082 148 F CA 0.440 58.350 58.000 -0.150 0.000 1.313 148 F CB -0.383 38.465 39.000 -0.253 0.000 1.024 148 F HN 0.077 nan 8.300 nan 0.000 0.495 149 L N -0.124 121.118 121.223 0.032 0.000 2.591 149 L HA 0.033 4.388 4.340 0.026 0.000 0.228 149 L C 0.453 177.331 176.870 0.013 0.000 1.133 149 L CA -0.134 54.700 54.840 -0.011 0.000 0.880 149 L CB -0.314 41.707 42.059 -0.065 0.000 1.033 149 L HN -0.071 nan 8.230 nan 0.000 0.450 150 E N 0.752 120.964 120.200 0.020 0.000 2.351 150 E HA 0.223 4.589 4.350 0.026 0.000 0.266 150 E C 1.207 177.819 176.600 0.020 0.000 1.031 150 E CA 0.705 57.117 56.400 0.021 0.000 0.911 150 E CB 0.465 30.177 29.700 0.019 0.000 0.986 150 E HN 0.263 nan 8.360 nan 0.000 0.446 151 G N 3.851 112.660 108.800 0.016 0.000 2.175 151 G HA2 -0.260 3.715 3.960 0.026 0.000 0.265 151 G HA3 -0.260 3.715 3.960 0.026 0.000 0.265 151 G C -0.104 174.799 174.900 0.006 0.000 0.979 151 G CA 0.559 45.665 45.100 0.010 0.000 0.663 151 G HN 0.497 nan 8.290 nan 0.000 0.533 152 E N -0.795 119.408 120.200 0.004 0.000 2.238 152 E HA 0.378 4.744 4.350 0.026 0.000 0.267 152 E C 0.924 177.498 176.600 -0.043 0.000 0.887 152 E CA -0.736 55.661 56.400 -0.005 0.000 0.769 152 E CB 1.287 30.995 29.700 0.015 0.000 1.187 152 E HN 0.355 nan 8.360 nan 0.000 0.416 153 Q N 0.934 120.658 119.800 -0.128 0.000 2.137 153 Q HA -0.018 4.337 4.340 0.026 0.000 0.198 153 Q C -0.093 175.633 176.000 -0.456 0.000 0.960 153 Q CA 1.243 56.808 55.803 -0.397 0.000 0.847 153 Q CB 0.284 28.608 28.738 -0.690 0.000 0.915 153 Q HN 0.450 nan 8.270 nan 0.000 0.448 154 Y N -1.854 118.557 120.300 0.184 0.000 2.602 154 Y HA 0.124 4.689 4.550 0.024 0.000 0.342 154 Y C 1.037 176.958 175.900 0.034 0.000 1.029 154 Y CA -0.974 57.257 58.100 0.217 0.000 1.080 154 Y CB 1.199 39.777 38.460 0.196 0.000 1.284 154 Y HN -0.249 nan 8.280 nan 0.000 0.485 155 V N -1.245 118.744 119.914 0.125 0.000 2.490 155 V HA -0.109 4.026 4.120 0.026 0.000 0.250 155 V C 1.228 177.299 176.094 -0.038 0.000 1.061 155 V CA 2.060 64.308 62.300 -0.086 0.000 1.064 155 V CB -0.890 30.827 31.823 -0.176 0.000 0.670 155 V HN 0.806 nan 8.190 nan 0.000 0.461 156 A N -0.609 122.229 122.820 0.030 0.000 2.503 156 A HA 0.666 5.002 4.320 0.026 0.000 0.263 156 A C 1.247 178.841 177.584 0.015 0.000 1.258 156 A CA 0.650 52.678 52.037 -0.014 0.000 0.936 156 A CB -0.711 18.288 19.000 -0.003 0.000 1.070 156 A HN 1.833 nan 8.150 nan 0.000 0.522 157 G N -1.232 107.610 108.800 0.069 0.000 2.741 157 G HA2 0.443 4.418 3.960 0.026 0.000 0.222 157 G HA3 0.443 4.418 3.960 0.026 0.000 0.222 157 G C 0.867 175.850 174.900 0.139 0.000 1.364 157 G CA -0.016 45.137 45.100 0.088 0.000 0.866 157 G HN 2.556 nan 8.290 nan 0.000 0.555 158 G N -1.891 106.981 108.800 0.120 0.000 2.712 158 G HA2 0.225 4.200 3.960 0.026 0.000 0.683 158 G HA3 0.225 4.200 3.960 0.026 0.000 0.683 158 G C 0.122 175.155 174.900 0.222 0.000 1.320 158 G CA 0.708 45.881 45.100 0.121 0.000 0.847 158 G HN 1.331 nan 8.290 nan 0.000 0.553 159 D N 0.490 120.988 120.400 0.164 0.000 2.349 159 D HA 0.144 4.799 4.640 0.026 0.000 0.214 159 D C 0.129 176.573 176.300 0.240 0.000 1.063 159 D CA 0.818 54.943 54.000 0.209 0.000 0.847 159 D CB 0.485 41.349 40.800 0.106 0.000 0.933 159 D HN 0.469 nan 8.370 nan 0.000 0.513 160 D N 0.561 120.971 120.400 0.017 0.000 2.645 160 D HA 0.268 4.924 4.640 0.026 0.000 0.228 160 D C -2.727 173.103 176.300 -0.783 0.000 1.148 160 D CA -1.508 52.300 54.000 -0.320 0.000 0.860 160 D CB 2.834 43.542 40.800 -0.153 0.000 1.548 160 D HN -0.238 nan 8.370 nan 0.000 0.460 161 P HA 0.069 nan 4.420 nan 0.000 0.268 161 P C 0.015 177.162 177.300 -0.256 0.000 1.204 161 P CA 0.048 62.742 63.100 -0.676 0.000 0.768 161 P CB 0.506 31.959 31.700 -0.411 0.000 0.842 162 T N -0.850 113.640 114.554 -0.107 0.000 2.922 162 T HA 0.397 4.762 4.350 0.026 0.000 0.281 162 T C 1.525 176.239 174.700 0.023 0.000 1.005 162 T CA -0.835 61.256 62.100 -0.014 0.000 0.982 162 T CB 0.394 69.281 68.868 0.032 0.000 1.158 162 T HN 0.349 nan 8.240 nan 0.000 0.566 163 I N -0.969 119.622 120.570 0.035 0.000 2.567 163 I HA 0.067 4.253 4.170 0.026 0.000 0.257 163 I C 2.533 178.684 176.117 0.057 0.000 1.184 163 I CA 1.260 62.571 61.300 0.019 0.000 1.451 163 I CB -0.954 37.020 38.000 -0.044 0.000 1.089 163 I HN 0.651 nan 8.210 nan 0.000 0.441 164 A N 1.607 124.478 122.820 0.085 0.000 1.930 164 A HA -0.190 4.145 4.320 0.026 0.000 0.217 164 A C 2.053 179.737 177.584 0.167 0.000 1.175 164 A CA 1.913 54.016 52.037 0.111 0.000 0.627 164 A CB -0.683 18.376 19.000 0.098 0.000 0.815 164 A HN 0.512 nan 8.150 nan 0.000 0.443 165 D N 0.131 120.656 120.400 0.210 0.000 2.117 165 D HA -0.124 4.531 4.640 0.026 0.000 0.197 165 D C 1.961 178.471 176.300 0.350 0.000 0.987 165 D CA 1.316 55.554 54.000 0.397 0.000 0.829 165 D CB -0.170 40.863 40.800 0.389 0.000 0.961 165 D HN 0.465 nan 8.370 nan 0.000 0.460 166 L N 0.518 121.846 121.223 0.175 0.000 2.093 166 L HA -0.121 4.234 4.340 0.026 0.000 0.208 166 L C 2.705 179.648 176.870 0.123 0.000 1.085 166 L CA 0.568 55.475 54.840 0.112 0.000 0.755 166 L CB -0.499 41.584 42.059 0.041 0.000 0.904 166 L HN -0.027 nan 8.230 nan 0.000 0.435 167 S N 0.594 116.364 115.700 0.117 0.000 2.348 167 S HA -0.145 4.340 4.470 0.026 0.000 0.221 167 S C 1.960 176.649 174.600 0.149 0.000 1.033 167 S CA 1.314 59.570 58.200 0.094 0.000 1.010 167 S CB -0.197 63.044 63.200 0.069 0.000 0.891 167 S HN 0.311 nan 8.310 nan 0.000 0.442 168 I N 0.924 121.634 120.570 0.232 0.000 2.546 168 I HA -0.086 4.099 4.170 0.026 0.000 0.255 168 I C 2.223 178.640 176.117 0.501 0.000 1.163 168 I CA 0.427 61.904 61.300 0.296 0.000 1.457 168 I CB -0.248 37.869 38.000 0.195 0.000 1.092 168 I HN 0.304 nan 8.210 nan 0.000 0.434 169 L N 1.135 122.683 121.223 0.542 0.000 2.046 169 L HA -0.164 4.192 4.340 0.026 0.000 0.208 169 L C 2.643 179.680 176.870 0.279 0.000 1.077 169 L CA 2.088 57.174 54.840 0.410 0.000 0.747 169 L CB -0.612 41.524 42.059 0.127 0.000 0.896 169 L HN 0.197 nan 8.230 nan 0.000 0.432 170 A N -1.907 121.014 122.820 0.168 0.000 1.902 170 A HA -0.204 4.132 4.320 0.026 0.000 0.217 170 A C 2.284 179.891 177.584 0.039 0.000 1.181 170 A CA 2.286 54.373 52.037 0.083 0.000 0.623 170 A CB -1.110 17.910 19.000 0.032 0.000 0.818 170 A HN 0.481 nan 8.150 nan 0.000 0.443 171 T N 0.333 114.933 114.554 0.077 0.000 2.737 171 T HA -0.076 4.289 4.350 0.026 0.000 0.265 171 T C 1.764 176.509 174.700 0.075 0.000 1.038 171 T CA 1.390 63.533 62.100 0.073 0.000 1.144 171 T CB -0.241 68.736 68.868 0.182 0.000 0.866 171 T HN 0.290 nan 8.240 nan 0.000 0.434 172 I N 1.621 122.289 120.570 0.164 0.000 2.394 172 I HA -0.033 4.152 4.170 0.026 0.000 0.251 172 I C 2.851 178.923 176.117 -0.075 0.000 1.136 172 I CA 0.687 62.035 61.300 0.082 0.000 1.425 172 I CB -1.551 36.572 38.000 0.204 0.000 1.079 172 I HN 0.168 nan 8.210 nan 0.000 0.425 173 A N 0.686 123.530 122.820 0.039 0.000 1.933 173 A HA -0.190 4.146 4.320 0.026 0.000 0.218 173 A C 2.391 179.922 177.584 -0.089 0.000 1.175 173 A CA 2.349 54.405 52.037 0.033 0.000 0.628 173 A CB -0.947 18.169 19.000 0.192 0.000 0.814 173 A HN 0.432 nan 8.150 nan 0.000 0.444 174 T N -1.596 112.819 114.554 -0.232 0.000 2.812 174 T HA -0.101 4.265 4.350 0.026 0.000 0.264 174 T C 1.725 176.108 174.700 -0.528 0.000 1.042 174 T CA 1.453 63.230 62.100 -0.538 0.000 1.140 174 T CB -0.447 67.853 68.868 -0.947 0.000 0.870 174 T HN 0.505 nan 8.240 nan 0.000 0.445 175 Y N 1.616 121.589 120.300 -0.545 0.000 2.097 175 Y HA -0.171 4.393 4.550 0.024 0.000 0.282 175 Y C 2.761 178.611 175.900 -0.085 0.000 1.152 175 Y CA 1.668 59.637 58.100 -0.218 0.000 1.136 175 Y CB -0.213 38.117 38.460 -0.218 0.000 0.975 175 Y HN 0.248 nan 8.280 nan 0.000 0.498 176 E N -0.433 119.788 120.200 0.035 0.000 2.058 176 E HA -0.225 4.140 4.350 0.026 0.000 0.194 176 E C 2.301 178.916 176.600 0.025 0.000 0.997 176 E CA 1.524 57.931 56.400 0.011 0.000 0.801 176 E CB -0.313 29.315 29.700 -0.120 0.000 0.746 176 E HN 0.286 nan 8.360 nan 0.000 0.450 177 V N 0.396 120.317 119.914 0.013 0.000 2.667 177 V HA -0.076 4.060 4.120 0.026 0.000 0.252 177 V C 2.017 178.137 176.094 0.044 0.000 1.065 177 V CA 1.537 63.880 62.300 0.071 0.000 1.083 177 V CB -0.093 31.811 31.823 0.135 0.000 0.692 177 V HN 0.424 nan 8.190 nan 0.000 0.468 178 A N -0.688 122.074 122.820 -0.096 0.000 2.168 178 A HA 0.343 4.678 4.320 0.026 0.000 0.215 178 A C 1.902 179.277 177.584 -0.349 0.000 1.152 178 A CA 1.209 52.929 52.037 -0.528 0.000 0.716 178 A CB -0.423 18.016 19.000 -0.935 0.000 0.794 178 A HN 1.417 nan 8.150 nan 0.000 0.465 179 G N -3.023 105.735 108.800 -0.071 0.000 2.154 179 G HA2 -0.243 3.732 3.960 0.026 0.000 0.186 179 G HA3 -0.243 3.732 3.960 0.026 0.000 0.186 179 G C -0.011 174.963 174.900 0.124 0.000 1.000 179 G CA -0.026 45.101 45.100 0.044 0.000 0.664 179 G HN 0.499 nan 8.290 nan 0.000 0.513 180 Y N 1.829 122.184 120.300 0.092 0.000 2.526 180 Y HA 0.403 4.967 4.550 0.023 0.000 0.330 180 Y C 0.545 176.529 175.900 0.139 0.000 1.156 180 Y CA 0.122 58.337 58.100 0.192 0.000 1.419 180 Y CB 0.829 39.496 38.460 0.344 0.000 1.250 180 Y HN 0.134 nan 8.280 nan 0.000 0.540 181 D N 6.136 126.615 120.400 0.132 0.000 2.374 181 D HA 0.085 4.740 4.640 0.026 0.000 0.240 181 D C 0.067 176.587 176.300 0.367 0.000 1.229 181 D CA 0.292 54.390 54.000 0.164 0.000 0.895 181 D CB 0.412 41.218 40.800 0.011 0.000 1.046 181 D HN 0.690 nan 8.370 nan 0.000 0.498 182 L N 3.554 124.962 121.223 0.308 0.000 2.611 182 L HA 0.217 4.572 4.340 0.026 0.000 0.229 182 L C 2.199 179.193 176.870 0.208 0.000 1.137 182 L CA -0.152 54.892 54.840 0.340 0.000 0.901 182 L CB 0.068 42.243 42.059 0.193 0.000 1.098 182 L HN 0.220 nan 8.230 nan 0.000 0.456 183 R N 0.273 120.824 120.500 0.085 0.000 2.148 183 R HA -0.068 4.287 4.340 0.026 0.000 0.227 183 R C 1.974 178.209 176.300 -0.108 0.000 1.103 183 R CA 0.888 56.991 56.100 0.004 0.000 0.983 183 R CB -0.124 30.175 30.300 -0.003 0.000 0.874 183 R HN 0.340 nan 8.270 nan 0.000 0.451 184 R N -0.262 120.056 120.500 -0.303 0.000 2.280 184 R HA -0.052 4.304 4.340 0.026 0.000 0.207 184 R C -0.041 175.858 176.300 -0.668 0.000 1.043 184 R CA 0.726 56.494 56.100 -0.553 0.000 1.006 184 R CB 0.222 30.048 30.300 -0.791 0.000 0.885 184 R HN 0.248 nan 8.270 nan 0.000 0.467 185 Y N 1.265 121.575 120.300 0.016 0.000 2.944 185 Y HA 0.087 4.651 4.550 0.024 0.000 0.335 185 Y C 1.188 177.102 175.900 0.024 0.000 1.075 185 Y CA -0.896 57.204 58.100 -0.001 0.000 1.240 185 Y CB 0.479 38.922 38.460 -0.029 0.000 1.167 185 Y HN -0.000 nan 8.280 nan 0.000 0.555 186 E N 0.183 120.436 120.200 0.087 0.000 2.077 186 E HA -0.215 4.150 4.350 0.026 0.000 0.193 186 E C 0.603 177.270 176.600 0.112 0.000 0.989 186 E CA 1.463 57.910 56.400 0.078 0.000 0.800 186 E CB -0.104 29.619 29.700 0.038 0.000 0.746 186 E HN 0.501 nan 8.360 nan 0.000 0.452 187 N N 1.067 119.834 118.700 0.112 0.000 2.142 187 N HA -0.084 4.671 4.740 0.026 0.000 0.186 187 N C 2.145 177.773 175.510 0.195 0.000 1.023 187 N CA 1.503 54.625 53.050 0.120 0.000 0.852 187 N CB -0.421 38.108 38.487 0.070 0.000 0.998 187 N HN 0.097 nan 8.380 nan 0.000 0.424 188 V N 1.787 121.817 119.914 0.194 0.000 2.295 188 V HA -0.219 3.917 4.120 0.026 0.000 0.246 188 V C 2.446 178.784 176.094 0.407 0.000 1.049 188 V CA 1.562 64.027 62.300 0.276 0.000 1.024 188 V CB -0.582 31.325 31.823 0.139 0.000 0.648 188 V HN 0.314 nan 8.190 nan 0.000 0.447 189 Q N -0.465 119.497 119.800 0.269 0.000 2.050 189 Q HA -0.231 4.124 4.340 0.026 0.000 0.202 189 Q C 2.596 178.737 176.000 0.236 0.000 0.980 189 Q CA 1.550 57.494 55.803 0.236 0.000 0.840 189 Q CB -0.328 28.504 28.738 0.156 0.000 0.898 189 Q HN 0.434 nan 8.270 nan 0.000 0.424 190 R N 0.415 121.033 120.500 0.198 0.000 2.073 190 R HA -0.193 4.163 4.340 0.026 0.000 0.234 190 R C 1.906 178.305 176.300 0.165 0.000 1.134 190 R CA 1.821 58.008 56.100 0.146 0.000 0.952 190 R CB -0.723 29.644 30.300 0.112 0.000 0.850 190 R HN 0.437 nan 8.270 nan 0.000 0.433 191 W N 0.629 121.966 121.300 0.062 0.000 2.355 191 W HA -0.278 4.399 4.660 0.029 0.000 0.309 191 W C 2.006 178.592 176.519 0.111 0.000 1.206 191 W CA 1.829 59.208 57.345 0.056 0.000 1.284 191 W CB -0.879 28.622 29.460 0.069 0.000 1.145 191 W HN 0.205 nan 8.180 nan 0.000 0.502 192 Y N 1.679 121.861 120.300 -0.197 0.000 2.097 192 Y HA -0.254 4.306 4.550 0.017 0.000 0.282 192 Y C 2.448 178.132 175.900 -0.360 0.000 1.152 192 Y CA 2.810 60.589 58.100 -0.535 0.000 1.136 192 Y CB -0.846 37.556 38.460 -0.095 0.000 0.975 192 Y HN 0.102 nan 8.280 nan 0.000 0.498 193 E N -0.311 119.827 120.200 -0.102 0.000 2.049 193 E HA -0.272 4.094 4.350 0.026 0.000 0.198 193 E C 2.321 178.796 176.600 -0.209 0.000 1.007 193 E CA 1.768 58.090 56.400 -0.130 0.000 0.809 193 E CB -0.173 29.528 29.700 0.002 0.000 0.749 193 E HN 0.484 nan 8.360 nan 0.000 0.450 194 R N -0.191 120.204 120.500 -0.175 0.000 2.090 194 R HA -0.043 4.313 4.340 0.026 0.000 0.228 194 R C 2.424 178.621 176.300 -0.171 0.000 1.110 194 R CA 1.481 57.499 56.100 -0.138 0.000 0.973 194 R CB -0.204 30.044 30.300 -0.087 0.000 0.869 194 R HN 0.130 nan 8.270 nan 0.000 0.440 195 T N 0.402 114.756 114.554 -0.332 0.000 2.812 195 T HA -0.063 4.302 4.350 0.026 0.000 0.264 195 T C 1.926 176.426 174.700 -0.334 0.000 1.042 195 T CA 1.423 63.335 62.100 -0.312 0.000 1.140 195 T CB -0.084 68.422 68.868 -0.604 0.000 0.870 195 T HN 0.169 nan 8.240 nan 0.000 0.445 196 S N 1.521 116.924 115.700 -0.496 0.000 2.442 196 S HA 0.031 4.516 4.470 0.026 0.000 0.236 196 S C 2.395 176.845 174.600 -0.249 0.000 1.007 196 S CA 0.750 58.690 58.200 -0.434 0.000 0.965 196 S CB -0.347 62.462 63.200 -0.652 0.000 0.773 196 S HN 0.579 nan 8.310 nan 0.000 0.504 197 A N 1.280 123.981 122.820 -0.199 0.000 2.067 197 A HA 0.170 4.505 4.320 0.026 0.000 0.217 197 A C 1.960 179.493 177.584 -0.084 0.000 1.156 197 A CA 0.885 52.851 52.037 -0.118 0.000 0.683 197 A CB -0.453 18.492 19.000 -0.091 0.000 0.808 197 A HN 0.680 nan 8.150 nan 0.000 0.455 198 I N -2.829 117.691 120.570 -0.084 0.000 4.312 198 I HA 0.257 4.442 4.170 0.026 0.000 0.324 198 I C 0.479 176.560 176.117 -0.060 0.000 1.298 198 I CA -0.212 61.057 61.300 -0.052 0.000 1.231 198 I CB 0.334 38.326 38.000 -0.014 0.000 1.152 198 I HN -0.029 nan 8.210 nan 0.000 0.421 199 V N 0.729 120.593 119.914 -0.083 0.000 2.614 199 V HA 0.525 4.660 4.120 0.026 0.000 0.291 199 V C -2.453 173.600 176.094 -0.068 0.000 1.049 199 V CA -1.719 60.534 62.300 -0.078 0.000 1.038 199 V CB -0.284 31.487 31.823 -0.087 0.000 0.980 199 V HN 0.008 nan 8.190 nan 0.000 0.481 200 P HA 0.359 nan 4.420 nan 0.000 0.268 200 P C 0.968 178.238 177.300 -0.051 0.000 1.204 200 P CA 1.396 64.466 63.100 -0.049 0.000 0.768 200 P CB 0.883 32.557 31.700 -0.044 0.000 0.842 201 G N 2.206 110.978 108.800 -0.046 0.000 2.162 201 G HA2 -0.312 3.663 3.960 0.026 0.000 0.260 201 G HA3 -0.312 3.663 3.960 0.026 0.000 0.260 201 G C 1.129 176.007 174.900 -0.036 0.000 0.976 201 G CA 0.407 45.483 45.100 -0.040 0.000 0.655 201 G HN 0.686 nan 8.290 nan 0.000 0.533 202 A N 1.061 123.850 122.820 -0.052 0.000 1.972 202 A HA 0.031 4.366 4.320 0.026 0.000 0.219 202 A C 2.233 179.790 177.584 -0.045 0.000 1.169 202 A CA 2.249 54.245 52.037 -0.068 0.000 0.635 202 A CB -0.403 18.530 19.000 -0.111 0.000 0.810 202 A HN 0.861 nan 8.150 nan 0.000 0.446 203 D N 0.221 120.602 120.400 -0.032 0.000 2.123 203 D HA -0.217 4.439 4.640 0.026 0.000 0.196 203 D C 1.553 177.860 176.300 0.012 0.000 0.992 203 D CA 1.624 55.617 54.000 -0.011 0.000 0.833 203 D CB -0.562 40.233 40.800 -0.009 0.000 0.954 203 D HN 0.452 nan 8.370 nan 0.000 0.455 204 K N -0.080 120.330 120.400 0.017 0.000 2.288 204 K HA -0.069 4.267 4.320 0.026 0.000 0.201 204 K C 1.868 178.506 176.600 0.062 0.000 1.048 204 K CA 0.537 56.851 56.287 0.045 0.000 0.956 204 K CB -0.088 32.438 32.500 0.044 0.000 0.746 204 K HN 0.083 nan 8.250 nan 0.000 0.461 205 N N 0.938 119.662 118.700 0.041 0.000 2.106 205 N HA -0.124 4.632 4.740 0.026 0.000 0.188 205 N C 1.591 177.143 175.510 0.071 0.000 1.029 205 N CA 1.029 54.111 53.050 0.054 0.000 0.848 205 N CB -0.017 38.487 38.487 0.028 0.000 1.007 205 N HN -0.141 nan 8.380 nan 0.000 0.423 206 V N 0.987 120.936 119.914 0.057 0.000 2.261 206 V HA -0.170 3.965 4.120 0.026 0.000 0.246 206 V C 2.098 178.240 176.094 0.079 0.000 1.047 206 V CA 1.780 64.126 62.300 0.076 0.000 1.015 206 V CB -0.682 31.173 31.823 0.053 0.000 0.642 206 V HN 0.360 nan 8.190 nan 0.000 0.446 207 E N 0.545 120.785 120.200 0.067 0.000 2.058 207 E HA -0.183 4.182 4.350 0.026 0.000 0.194 207 E C 2.338 178.992 176.600 0.089 0.000 0.997 207 E CA 1.408 57.850 56.400 0.070 0.000 0.801 207 E CB -0.561 29.175 29.700 0.061 0.000 0.746 207 E HN 0.644 nan 8.360 nan 0.000 0.450 208 G N 1.081 109.945 108.800 0.106 0.000 2.418 208 G HA2 -0.243 3.732 3.960 0.026 0.000 0.217 208 G HA3 -0.243 3.732 3.960 0.026 0.000 0.217 208 G C 1.707 176.698 174.900 0.152 0.000 1.158 208 G CA 0.865 46.045 45.100 0.132 0.000 0.771 208 G HN 0.349 nan 8.290 nan 0.000 0.545 209 A N 0.804 123.703 122.820 0.132 0.000 1.908 209 A HA -0.054 4.281 4.320 0.026 0.000 0.218 209 A C 2.284 179.992 177.584 0.206 0.000 1.181 209 A CA 2.294 54.418 52.037 0.146 0.000 0.627 209 A CB -0.392 18.664 19.000 0.094 0.000 0.818 209 A HN 0.311 nan 8.150 nan 0.000 0.445 210 K N -0.466 120.024 120.400 0.149 0.000 2.103 210 K HA -0.087 4.248 4.320 0.026 0.000 0.207 210 K C 1.734 178.403 176.600 0.115 0.000 1.048 210 K CA 1.404 57.767 56.287 0.127 0.000 0.930 210 K CB -0.511 32.039 32.500 0.083 0.000 0.716 210 K HN 0.293 nan 8.250 nan 0.000 0.444 211 V N 0.321 120.300 119.914 0.108 0.000 2.407 211 V HA -0.228 3.907 4.120 0.026 0.000 0.248 211 V C 1.883 178.011 176.094 0.056 0.000 1.055 211 V CA 1.770 64.093 62.300 0.039 0.000 1.049 211 V CB -0.509 31.345 31.823 0.051 0.000 0.662 211 V HN 0.264 nan 8.190 nan 0.000 0.455 212 F N 1.895 121.924 119.950 0.133 0.000 2.171 212 F HA -0.032 4.501 4.527 0.010 0.000 0.300 212 F C 2.195 178.223 175.800 0.380 0.000 1.090 212 F CA 1.551 59.762 58.000 0.352 0.000 1.293 212 F CB -0.529 38.660 39.000 0.315 0.000 1.013 212 F HN 0.172 nan 8.300 nan 0.000 0.486 213 G N -0.035 109.024 108.800 0.433 0.000 2.471 213 G HA2 -0.209 3.766 3.960 0.026 0.000 0.219 213 G HA3 -0.209 3.766 3.960 0.026 0.000 0.219 213 G C 1.682 176.699 174.900 0.195 0.000 1.125 213 G CA 0.215 45.528 45.100 0.354 0.000 0.775 213 G HN 0.300 nan 8.290 nan 0.000 0.548 214 R N -0.875 119.606 120.500 -0.031 0.000 2.316 214 R HA 0.022 4.378 4.340 0.026 0.000 0.202 214 R C 1.358 177.485 176.300 -0.288 0.000 1.029 214 R CA 0.377 56.368 56.100 -0.181 0.000 1.018 214 R CB -0.144 29.982 30.300 -0.289 0.000 0.888 214 R HN 0.487 nan 8.270 nan 0.000 0.471 215 Y N -1.329 118.893 120.300 -0.130 0.000 2.544 215 Y HA 0.020 4.597 4.550 0.045 0.000 0.286 215 Y C 0.560 176.148 175.900 -0.520 0.000 1.141 215 Y CA 0.403 58.266 58.100 -0.396 0.000 1.299 215 Y CB 0.254 38.309 38.460 -0.675 0.000 1.030 215 Y HN -0.095 nan 8.280 nan 0.000 0.543 216 F N 0.060 120.036 119.950 0.044 0.000 2.893 216 F HA 0.231 4.767 4.527 0.015 0.000 0.340 216 F C 0.949 176.774 175.800 0.043 0.000 1.300 216 F CA -1.094 56.943 58.000 0.061 0.000 1.227 216 F CB -0.611 38.456 39.000 0.112 0.000 1.044 216 F HN -0.209 nan 8.300 nan 0.000 0.512 217 T N 0.000 114.615 114.554 0.102 0.000 3.816 217 T HA 0.000 4.365 4.350 0.026 0.000 0.228 217 T CA 0.000 62.141 62.100 0.068 0.000 1.349 217 T CB 0.000 68.874 68.868 0.011 0.000 0.612 217 T HN 0.000 nan 8.240 nan 0.000 0.658