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 3f63_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFYYLPGSA PCRAVQMTAA AVGVELNLKL TNLMAGEHMK PEFLKLNPQH DATA SEQUENCE CIPTLVDEDG FVLWESRAIQ IYLVEKYGAH DADLAERLYP SDPRRRAVVH DATA SEQUENCE QRLFFDVAVL YQRFAEYYYP QIFGQKVPVG DPGRLRSMEQ ALEFLNTFLE DATA SEQUENCE GEQYVAGGDD PTIADLSILA TIATYEVAGY DLRRYENVQR WYERTSAIVP DATA SEQUENCE GADKNVEGAK VFGRYF 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 D N 2.482 122.926 120.400 0.074 0.000 2.350 2 D HA 0.441 5.090 4.640 0.015 0.000 0.249 2 D C -1.050 175.323 176.300 0.121 0.000 1.119 2 D CA 0.602 54.619 54.000 0.029 0.000 0.886 2 D CB 1.165 41.969 40.800 0.007 0.000 1.195 2 D HN 0.337 nan 8.370 nan 0.000 0.437 3 F N 3.151 122.991 119.950 -0.183 0.000 2.610 3 F HA 0.263 4.800 4.527 0.016 0.000 0.355 3 F C -1.540 174.245 175.800 -0.026 0.000 1.140 3 F CA -0.981 56.987 58.000 -0.054 0.000 1.037 3 F CB 0.363 39.303 39.000 -0.100 0.000 1.287 3 F HN 0.157 nan 8.300 nan 0.000 0.457 4 Y N 7.151 127.374 120.300 -0.127 0.000 2.404 4 Y HA 0.411 4.969 4.550 0.015 0.000 0.344 4 Y C -0.326 175.389 175.900 -0.309 0.000 0.995 4 Y CA -0.220 57.842 58.100 -0.063 0.000 1.201 4 Y CB 0.362 38.976 38.460 0.256 0.000 1.151 4 Y HN 0.597 nan 8.280 nan 0.000 0.517 5 Y N 1.205 121.285 120.300 -0.368 0.000 2.670 5 Y HA 0.824 5.383 4.550 0.015 0.000 0.334 5 Y C -2.366 173.433 175.900 -0.168 0.000 1.185 5 Y CA -1.711 56.139 58.100 -0.417 0.000 1.053 5 Y CB 1.381 39.410 38.460 -0.718 0.000 1.298 5 Y HN 0.338 nan 8.280 nan 0.000 0.459 6 L N 2.921 123.915 121.223 -0.382 0.000 2.408 6 L HA 0.447 4.796 4.340 0.015 0.000 0.268 6 L C -1.887 174.949 176.870 -0.056 0.000 0.986 6 L CA -2.187 52.394 54.840 -0.431 0.000 0.820 6 L CB 3.041 44.991 42.059 -0.182 0.000 1.303 6 L HN 0.504 nan 8.230 nan 0.000 0.411 7 P HA -0.129 nan 4.420 nan 0.000 0.216 7 P C 1.330 178.765 177.300 0.225 0.000 1.150 7 P CA 1.300 64.544 63.100 0.239 0.000 0.837 7 P CB 0.266 32.088 31.700 0.204 0.000 0.786 8 G N -0.221 108.715 108.800 0.228 0.000 2.470 8 G HA2 -0.180 3.789 3.960 0.015 0.000 0.220 8 G HA3 -0.180 3.789 3.960 0.015 0.000 0.220 8 G C 0.845 175.989 174.900 0.407 0.000 1.121 8 G CA 0.269 45.607 45.100 0.397 0.000 0.766 8 G HN 0.434 nan 8.290 nan 0.000 0.553 9 S N 0.482 116.348 115.700 0.276 0.000 2.455 9 S HA 0.503 4.982 4.470 0.015 0.000 0.278 9 S C 1.681 176.347 174.600 0.110 0.000 1.216 9 S CA 0.301 58.620 58.200 0.199 0.000 1.055 9 S CB 1.050 64.331 63.200 0.136 0.000 0.939 9 S HN 0.470 nan 8.310 nan 0.000 0.494 10 A N 8.389 131.207 122.820 -0.004 0.000 1.865 10 A HA 0.013 4.342 4.320 0.015 0.000 0.217 10 A C -0.132 177.417 177.584 -0.058 0.000 1.191 10 A CA 1.458 53.450 52.037 -0.074 0.000 0.623 10 A CB -1.700 17.175 19.000 -0.208 0.000 0.826 10 A HN 0.769 nan 8.150 nan 0.000 0.444 11 P HA -0.122 nan 4.420 nan 0.000 0.218 11 P C 1.472 178.841 177.300 0.115 0.000 1.148 11 P CA 1.375 64.457 63.100 -0.030 0.000 0.822 11 P CB -0.442 31.227 31.700 -0.052 0.000 0.784 12 C N -0.202 119.200 119.300 0.170 0.000 2.429 12 C HA -0.028 4.441 4.460 0.015 0.000 0.277 12 C C 2.920 178.120 174.990 0.350 0.000 1.262 12 C CA 0.668 59.898 59.018 0.353 0.000 1.733 12 C CB -1.591 26.348 27.740 0.331 0.000 2.010 12 C HN 0.254 nan 8.230 nan 0.000 0.483 13 R N 0.906 121.537 120.500 0.218 0.000 2.096 13 R HA -0.090 4.259 4.340 0.015 0.000 0.235 13 R C 2.392 178.751 176.300 0.099 0.000 1.127 13 R CA 1.481 57.675 56.100 0.157 0.000 0.968 13 R CB -0.451 29.927 30.300 0.130 0.000 0.861 13 R HN 0.557 nan 8.270 nan 0.000 0.440 14 A N 0.643 123.517 122.820 0.090 0.000 1.908 14 A HA -0.138 4.191 4.320 0.015 0.000 0.218 14 A C 2.323 179.929 177.584 0.036 0.000 1.181 14 A CA 1.545 53.619 52.037 0.061 0.000 0.627 14 A CB -0.549 18.483 19.000 0.053 0.000 0.818 14 A HN 0.125 nan 8.150 nan 0.000 0.445 15 V N -0.129 119.822 119.914 0.062 0.000 2.358 15 V HA -0.309 3.820 4.120 0.015 0.000 0.246 15 V C 2.623 178.607 176.094 -0.182 0.000 1.047 15 V CA 2.187 64.472 62.300 -0.026 0.000 1.035 15 V CB -0.968 30.899 31.823 0.073 0.000 0.658 15 V HN 0.632 nan 8.190 nan 0.000 0.452 16 Q N -0.808 118.895 119.800 -0.162 0.000 2.096 16 Q HA -0.214 4.135 4.340 0.015 0.000 0.204 16 Q C 2.305 178.225 176.000 -0.135 0.000 0.982 16 Q CA 1.794 57.466 55.803 -0.219 0.000 0.850 16 Q CB -0.243 28.437 28.738 -0.097 0.000 0.901 16 Q HN 0.567 nan 8.270 nan 0.000 0.422 17 M N -0.319 119.243 119.600 -0.064 0.000 2.159 17 M HA -0.148 4.341 4.480 0.015 0.000 0.263 17 M C 2.083 178.346 176.300 -0.061 0.000 1.063 17 M CA 1.385 56.656 55.300 -0.047 0.000 1.110 17 M CB -0.160 32.433 32.600 -0.012 0.000 1.374 17 M HN 0.198 nan 8.290 nan 0.000 0.411 18 T N 0.570 115.085 114.554 -0.065 0.000 2.777 18 T HA -0.035 4.324 4.350 0.015 0.000 0.266 18 T C 1.904 176.549 174.700 -0.091 0.000 1.040 18 T CA 1.369 63.431 62.100 -0.064 0.000 1.141 18 T CB -0.353 68.484 68.868 -0.051 0.000 0.868 18 T HN 0.473 nan 8.240 nan 0.000 0.444 19 A N 1.694 124.426 122.820 -0.147 0.000 1.908 19 A HA 0.080 4.409 4.320 0.015 0.000 0.218 19 A C 2.660 180.162 177.584 -0.137 0.000 1.181 19 A CA 1.950 53.879 52.037 -0.180 0.000 0.627 19 A CB -1.180 17.644 19.000 -0.293 0.000 0.818 19 A HN 0.513 nan 8.150 nan 0.000 0.445 20 A N -0.165 122.581 122.820 -0.123 0.000 1.902 20 A HA 0.142 4.471 4.320 0.015 0.000 0.217 20 A C 2.528 180.072 177.584 -0.067 0.000 1.181 20 A CA 2.180 54.163 52.037 -0.091 0.000 0.623 20 A CB -1.109 17.843 19.000 -0.079 0.000 0.818 20 A HN 1.155 nan 8.150 nan 0.000 0.443 21 A N -0.200 122.584 122.820 -0.059 0.000 1.948 21 A HA -0.063 4.266 4.320 0.015 0.000 0.220 21 A C 2.031 179.595 177.584 -0.032 0.000 1.177 21 A CA 2.264 54.276 52.037 -0.043 0.000 0.636 21 A CB -1.034 17.943 19.000 -0.039 0.000 0.815 21 A HN 1.235 nan 8.150 nan 0.000 0.449 22 V N -4.099 115.794 119.914 -0.034 0.000 3.542 22 V HA 0.555 4.684 4.120 0.015 0.000 0.296 22 V C 1.224 177.307 176.094 -0.018 0.000 1.364 22 V CA 0.494 62.788 62.300 -0.010 0.000 1.118 22 V CB -0.873 30.959 31.823 0.016 0.000 0.972 22 V HN 1.544 nan 8.190 nan 0.000 0.430 23 G N 0.492 109.266 108.800 -0.044 0.000 2.198 23 G HA2 -0.210 3.759 3.960 0.015 0.000 0.260 23 G HA3 -0.210 3.759 3.960 0.015 0.000 0.260 23 G C 0.035 174.890 174.900 -0.074 0.000 1.025 23 G CA 0.262 45.330 45.100 -0.053 0.000 0.769 23 G HN 0.838 nan 8.290 nan 0.000 0.507 24 V N 0.328 120.178 119.914 -0.107 0.000 2.432 24 V HA 0.429 4.558 4.120 0.015 0.000 0.271 24 V C 0.568 176.560 176.094 -0.170 0.000 1.046 24 V CA -0.542 61.660 62.300 -0.163 0.000 0.945 24 V CB 1.593 33.262 31.823 -0.258 0.000 0.992 24 V HN 0.370 nan 8.190 nan 0.000 0.471 25 E N 4.523 124.636 120.200 -0.146 0.000 2.223 25 E HA 0.384 4.743 4.350 0.015 0.000 0.282 25 E C -0.678 175.828 176.600 -0.157 0.000 1.046 25 E CA -0.007 56.312 56.400 -0.134 0.000 0.857 25 E CB 0.703 30.347 29.700 -0.092 0.000 1.055 25 E HN 0.527 nan 8.360 nan 0.000 0.409 26 L N 3.897 125.007 121.223 -0.189 0.000 2.326 26 L HA 0.311 4.659 4.340 0.015 0.000 0.278 26 L C 0.352 177.163 176.870 -0.098 0.000 1.092 26 L CA -0.733 53.994 54.840 -0.187 0.000 0.810 26 L CB 0.794 42.636 42.059 -0.362 0.000 1.153 26 L HN 0.444 nan 8.230 nan 0.000 0.439 27 N N 4.081 122.753 118.700 -0.046 0.000 2.439 27 N HA 0.232 4.981 4.740 0.015 0.000 0.243 27 N C -0.807 174.697 175.510 -0.010 0.000 1.088 27 N CA -0.210 52.824 53.050 -0.028 0.000 0.940 27 N CB 0.308 38.782 38.487 -0.022 0.000 1.180 27 N HN 0.447 nan 8.380 nan 0.000 0.505 28 L N 3.619 124.836 121.223 -0.010 0.000 2.418 28 L HA 0.209 4.558 4.340 0.015 0.000 0.274 28 L C 0.467 177.382 176.870 0.075 0.000 1.135 28 L CA 0.016 54.865 54.840 0.015 0.000 0.870 28 L CB 0.433 42.461 42.059 -0.052 0.000 1.154 28 L HN 0.390 nan 8.230 nan 0.000 0.462 29 K N 5.742 126.177 120.400 0.059 0.000 2.530 29 K HA 0.331 4.659 4.320 0.015 0.000 0.230 29 K C -0.591 176.057 176.600 0.080 0.000 1.002 29 K CA -0.642 55.619 56.287 -0.044 0.000 1.014 29 K CB 1.735 33.962 32.500 -0.455 0.000 1.286 29 K HN 0.512 nan 8.250 nan 0.000 0.480 30 L N 2.447 123.727 121.223 0.094 0.000 2.584 30 L HA -0.001 4.348 4.340 0.015 0.000 0.272 30 L C -0.549 176.246 176.870 -0.125 0.000 1.195 30 L CA 0.962 55.701 54.840 -0.167 0.000 0.920 30 L CB 0.310 42.281 42.059 -0.146 0.000 1.173 30 L HN 0.510 nan 8.230 nan 0.000 0.489 31 T N 4.434 118.869 114.554 -0.198 0.000 2.963 31 T HA 0.155 4.514 4.350 0.015 0.000 0.343 31 T C 0.010 174.580 174.700 -0.216 0.000 1.146 31 T CA -0.488 61.514 62.100 -0.163 0.000 1.016 31 T CB 0.130 68.885 68.868 -0.187 0.000 1.046 31 T HN 0.483 nan 8.240 nan 0.000 0.496 32 N N 4.114 122.721 118.700 -0.156 0.000 2.402 32 N HA 0.130 4.879 4.740 0.015 0.000 0.259 32 N C 1.188 176.616 175.510 -0.135 0.000 1.167 32 N CA -0.133 52.833 53.050 -0.140 0.000 0.949 32 N CB 0.435 38.866 38.487 -0.093 0.000 1.212 32 N HN 0.576 nan 8.380 nan 0.000 0.493 33 L N 2.557 123.648 121.223 -0.221 0.000 2.093 33 L HA -0.151 4.198 4.340 0.015 0.000 0.208 33 L C 2.198 178.982 176.870 -0.142 0.000 1.085 33 L CA 0.800 55.443 54.840 -0.327 0.000 0.755 33 L CB -0.266 41.476 42.059 -0.529 0.000 0.904 33 L HN 0.495 nan 8.230 nan 0.000 0.435 34 M N -0.028 119.495 119.600 -0.128 0.000 2.159 34 M HA -0.154 4.334 4.480 0.015 0.000 0.263 34 M C 2.526 178.798 176.300 -0.046 0.000 1.063 34 M CA 1.934 57.185 55.300 -0.082 0.000 1.110 34 M CB -1.337 31.226 32.600 -0.062 0.000 1.374 34 M HN 0.303 nan 8.290 nan 0.000 0.411 35 A N -0.989 121.805 122.820 -0.043 0.000 1.929 35 A HA 0.284 4.613 4.320 0.015 0.000 0.216 35 A C 1.738 179.307 177.584 -0.024 0.000 1.176 35 A CA 1.669 53.686 52.037 -0.033 0.000 0.628 35 A CB -0.621 18.357 19.000 -0.037 0.000 0.816 35 A HN 0.650 nan 8.150 nan 0.000 0.444 36 G N -1.179 107.628 108.800 0.011 0.000 2.151 36 G HA2 -0.155 3.814 3.960 0.015 0.000 0.156 36 G HA3 -0.155 3.814 3.960 0.015 0.000 0.156 36 G C 0.359 175.236 174.900 -0.039 0.000 1.017 36 G CA 0.487 45.585 45.100 -0.004 0.000 0.686 36 G HN 0.443 nan 8.290 nan 0.000 0.503 37 E N -0.157 120.049 120.200 0.009 0.000 2.204 37 E HA -0.149 4.210 4.350 0.015 0.000 0.194 37 E C 2.125 178.651 176.600 -0.123 0.000 0.989 37 E CA 1.175 57.543 56.400 -0.054 0.000 0.824 37 E CB -0.133 29.523 29.700 -0.073 0.000 0.756 37 E HN 0.870 nan 8.360 nan 0.000 0.477 38 H N -0.796 118.066 119.070 -0.346 0.000 2.547 38 H HA 0.047 4.613 4.556 0.015 0.000 0.272 38 H C 1.326 176.589 175.328 -0.109 0.000 0.989 38 H CA 0.522 56.276 56.048 -0.490 0.000 1.214 38 H CB 0.030 29.493 29.762 -0.499 0.000 1.389 38 H HN 0.103 nan 8.280 nan 0.000 0.577 39 M N 0.861 120.160 119.600 -0.502 0.000 2.371 39 M HA 0.177 4.666 4.480 0.015 0.000 0.246 39 M C 0.189 176.382 176.300 -0.178 0.000 1.103 39 M CA -0.073 54.987 55.300 -0.400 0.000 1.010 39 M CB 0.252 32.533 32.600 -0.531 0.000 1.457 39 M HN -0.031 nan 8.290 nan 0.000 0.486 40 K N 1.679 122.018 120.400 -0.102 0.000 2.326 40 K HA 0.154 4.483 4.320 0.015 0.000 0.275 40 K C -1.575 175.023 176.600 -0.004 0.000 1.018 40 K CA -1.280 54.983 56.287 -0.041 0.000 0.962 40 K CB 0.397 32.890 32.500 -0.011 0.000 0.953 40 K HN -0.062 nan 8.250 nan 0.000 0.475 41 P HA -0.224 nan 4.420 nan 0.000 0.218 41 P C 0.911 178.200 177.300 -0.019 0.000 1.148 41 P CA 1.449 64.536 63.100 -0.022 0.000 0.822 41 P CB 0.241 31.928 31.700 -0.021 0.000 0.784 42 E N -0.844 119.360 120.200 0.007 0.000 2.204 42 E HA -0.170 4.189 4.350 0.015 0.000 0.194 42 E C 1.949 178.526 176.600 -0.039 0.000 0.989 42 E CA 0.836 57.239 56.400 0.004 0.000 0.824 42 E CB -1.183 28.546 29.700 0.049 0.000 0.756 42 E HN 0.229 nan 8.360 nan 0.000 0.477 43 F N 1.474 121.321 119.950 -0.172 0.000 2.179 43 F HA 0.138 4.674 4.527 0.014 0.000 0.292 43 F C 2.311 177.969 175.800 -0.238 0.000 1.089 43 F CA 0.577 58.411 58.000 -0.277 0.000 1.295 43 F CB -0.171 38.682 39.000 -0.245 0.000 1.041 43 F HN -0.129 nan 8.300 nan 0.000 0.487 44 L N 0.517 121.702 121.223 -0.064 0.000 2.042 44 L HA -0.290 4.059 4.340 0.015 0.000 0.210 44 L C 2.578 179.332 176.870 -0.193 0.000 1.076 44 L CA 1.869 56.635 54.840 -0.123 0.000 0.749 44 L CB -0.666 41.365 42.059 -0.046 0.000 0.893 44 L HN 0.139 nan 8.230 nan 0.000 0.432 45 K N 0.414 120.723 120.400 -0.151 0.000 2.103 45 K HA -0.202 4.127 4.320 0.015 0.000 0.207 45 K C 2.061 178.554 176.600 -0.178 0.000 1.048 45 K CA 1.389 57.600 56.287 -0.126 0.000 0.930 45 K CB -0.035 32.418 32.500 -0.079 0.000 0.716 45 K HN 0.278 nan 8.250 nan 0.000 0.444 46 L N -0.010 121.036 121.223 -0.295 0.000 2.068 46 L HA -0.054 4.295 4.340 0.015 0.000 0.204 46 L C 0.924 177.526 176.870 -0.448 0.000 1.076 46 L CA 0.491 55.124 54.840 -0.345 0.000 0.753 46 L CB -0.141 41.629 42.059 -0.481 0.000 0.910 46 L HN 0.192 nan 8.230 nan 0.000 0.439 47 N N -0.467 117.785 118.700 -0.745 0.000 2.609 47 N HA 0.172 4.921 4.740 0.015 0.000 0.268 47 N C -2.176 172.879 175.510 -0.759 0.000 1.106 47 N CA -2.012 50.391 53.050 -1.080 0.000 0.823 47 N CB 1.505 39.112 38.487 -1.466 0.000 1.263 47 N HN -0.215 nan 8.380 nan 0.000 0.533 48 P HA -0.101 nan 4.420 nan 0.000 0.226 48 P C 0.736 177.839 177.300 -0.329 0.000 1.153 48 P CA 0.890 63.825 63.100 -0.274 0.000 0.777 48 P CB 0.556 32.176 31.700 -0.134 0.000 0.794 49 Q N -0.195 119.240 119.800 -0.609 0.000 2.444 49 Q HA -0.064 4.285 4.340 0.015 0.000 0.206 49 Q C -0.114 175.370 176.000 -0.860 0.000 0.948 49 Q CA 0.032 55.431 55.803 -0.674 0.000 0.946 49 Q CB -0.880 27.535 28.738 -0.538 0.000 1.027 49 Q HN 0.461 nan 8.270 nan 0.000 0.513 50 H N -2.878 116.061 119.070 -0.218 0.000 2.415 50 H HA -0.204 4.361 4.556 0.015 0.000 0.323 50 H C -1.198 174.258 175.328 0.214 0.000 1.035 50 H CA 0.447 56.576 56.048 0.135 0.000 1.098 50 H CB -2.962 26.844 29.762 0.074 0.000 1.575 50 H HN 0.274 nan 8.280 nan 0.000 0.387 51 C N 0.151 119.560 119.300 0.181 0.000 2.898 51 C HA 0.880 5.349 4.460 0.015 0.000 0.304 51 C C 0.506 175.607 174.990 0.185 0.000 1.237 51 C CA -0.977 58.106 59.018 0.109 0.000 1.529 51 C CB 1.322 29.066 27.740 0.006 0.000 2.021 51 C HN 0.952 nan 8.230 nan 0.000 0.474 52 I N -0.300 120.320 120.570 0.083 0.000 2.530 52 I HA 0.795 4.974 4.170 0.015 0.000 0.297 52 I C -2.519 173.655 176.117 0.093 0.000 1.011 52 I CA -2.253 59.103 61.300 0.092 0.000 1.107 52 I CB 1.948 39.922 38.000 -0.044 0.000 1.285 52 I HN 0.531 nan 8.210 nan 0.000 0.436 53 P HA 0.244 nan 4.420 nan 0.000 0.275 53 P C -0.730 176.729 177.300 0.264 0.000 1.228 53 P CA -0.026 63.154 63.100 0.133 0.000 0.786 53 P CB 1.247 33.115 31.700 0.279 0.000 0.927 54 T N 2.797 117.529 114.554 0.297 0.000 2.841 54 T HA 0.411 4.770 4.350 0.015 0.000 0.285 54 T C -0.544 174.412 174.700 0.426 0.000 0.991 54 T CA -0.360 61.955 62.100 0.358 0.000 0.966 54 T CB 0.877 69.884 68.868 0.232 0.000 0.962 54 T HN 0.231 nan 8.240 nan 0.000 0.438 55 L N 4.740 126.177 121.223 0.356 0.000 2.317 55 L HA 0.768 5.117 4.340 0.015 0.000 0.281 55 L C -1.074 175.935 176.870 0.231 0.000 1.024 55 L CA -0.446 54.602 54.840 0.347 0.000 0.810 55 L CB 1.372 43.617 42.059 0.309 0.000 1.240 55 L HN 0.436 nan 8.230 nan 0.000 0.427 56 V N 4.744 124.813 119.914 0.258 0.000 2.376 56 V HA 0.363 4.492 4.120 0.015 0.000 0.287 56 V C -0.437 175.780 176.094 0.205 0.000 1.015 56 V CA -0.831 61.587 62.300 0.197 0.000 0.834 56 V CB 1.203 33.165 31.823 0.232 0.000 1.001 56 V HN 0.891 nan 8.190 nan 0.000 0.428 57 D N 3.346 123.901 120.400 0.259 0.000 2.440 57 D HA 0.129 4.778 4.640 0.015 0.000 0.269 57 D C 1.025 177.467 176.300 0.237 0.000 1.249 57 D CA -0.427 53.757 54.000 0.306 0.000 1.055 57 D CB 0.807 41.937 40.800 0.551 0.000 1.104 57 D HN 0.397 nan 8.370 nan 0.000 0.561 58 E N -0.619 119.722 120.200 0.236 0.000 2.118 58 E HA -0.134 4.225 4.350 0.015 0.000 0.195 58 E C 0.851 177.546 176.600 0.158 0.000 0.992 58 E CA 1.533 58.036 56.400 0.171 0.000 0.804 58 E CB -0.296 29.504 29.700 0.166 0.000 0.741 58 E HN 0.436 nan 8.360 nan 0.000 0.458 59 D N -0.921 119.594 120.400 0.192 0.000 2.328 59 D HA 0.143 4.792 4.640 0.015 0.000 0.221 59 D C 0.953 177.354 176.300 0.169 0.000 1.072 59 D CA 0.753 54.850 54.000 0.161 0.000 0.850 59 D CB 0.654 41.546 40.800 0.153 0.000 0.922 59 D HN 0.325 nan 8.370 nan 0.000 0.516 60 G N 1.507 110.417 108.800 0.184 0.000 2.159 60 G HA2 -0.303 3.666 3.960 0.015 0.000 0.256 60 G HA3 -0.303 3.666 3.960 0.015 0.000 0.256 60 G C 0.188 175.197 174.900 0.182 0.000 0.977 60 G CA -0.145 45.050 45.100 0.158 0.000 0.652 60 G HN 0.367 nan 8.290 nan 0.000 0.531 61 F N 1.826 121.829 119.950 0.089 0.000 2.543 61 F HA 0.501 5.037 4.527 0.014 0.000 0.375 61 F C 0.433 176.267 175.800 0.056 0.000 1.075 61 F CA -0.451 57.580 58.000 0.051 0.000 1.225 61 F CB 0.913 39.932 39.000 0.032 0.000 1.099 61 F HN 0.071 nan 8.300 nan 0.000 0.561 62 V N 7.894 127.377 119.914 -0.719 0.000 2.435 62 V HA 0.527 4.656 4.120 0.015 0.000 0.290 62 V C -0.721 174.851 176.094 -0.870 0.000 1.030 62 V CA -0.808 61.192 62.300 -0.500 0.000 0.881 62 V CB 1.283 33.032 31.823 -0.123 0.000 0.983 62 V HN 0.733 nan 8.190 nan 0.000 0.445 63 L N 5.944 126.881 121.223 -0.476 0.000 2.422 63 L HA 0.880 5.229 4.340 0.015 0.000 0.264 63 L C -1.072 175.810 176.870 0.019 0.000 0.984 63 L CA -0.236 54.318 54.840 -0.477 0.000 0.819 63 L CB 2.056 43.845 42.059 -0.451 0.000 1.330 63 L HN 0.844 nan 8.230 nan 0.000 0.410 64 W N 2.613 123.843 121.300 -0.116 0.000 3.165 64 W HA 0.797 5.465 4.660 0.014 0.000 0.351 64 W C -0.547 175.967 176.519 -0.008 0.000 1.164 64 W CA -0.992 56.335 57.345 -0.029 0.000 1.074 64 W CB 0.307 29.744 29.460 -0.038 0.000 1.499 64 W HN 0.821 nan 8.180 nan 0.000 0.600 65 E N 0.423 120.774 120.200 0.253 0.000 7.199 65 E HA -0.201 4.158 4.350 0.015 0.000 0.263 65 E C 0.877 177.524 176.600 0.078 0.000 1.009 65 E CA 0.746 57.214 56.400 0.113 0.000 1.473 65 E CB -0.934 28.774 29.700 0.015 0.000 0.927 65 E HN 0.980 nan 8.360 nan 0.000 0.276 66 S N 4.641 120.397 115.700 0.093 0.000 2.380 66 S HA -0.309 4.170 4.470 0.015 0.000 0.229 66 S C 1.640 176.262 174.600 0.037 0.000 1.043 66 S CA 1.548 59.803 58.200 0.092 0.000 1.038 66 S CB -0.203 63.041 63.200 0.073 0.000 0.872 66 S HN 0.656 nan 8.310 nan 0.000 0.456 67 R N 1.407 121.898 120.500 -0.015 0.000 2.119 67 R HA 0.280 4.629 4.340 0.015 0.000 0.222 67 R C 2.765 179.021 176.300 -0.073 0.000 1.088 67 R CA 0.943 57.006 56.100 -0.062 0.000 0.984 67 R CB -0.657 29.567 30.300 -0.126 0.000 0.884 67 R HN 0.562 nan 8.270 nan 0.000 0.447 68 A N 1.344 124.126 122.820 -0.063 0.000 1.902 68 A HA -0.126 4.203 4.320 0.015 0.000 0.217 68 A C 2.118 179.719 177.584 0.028 0.000 1.181 68 A CA 1.171 53.180 52.037 -0.047 0.000 0.623 68 A CB -0.438 18.509 19.000 -0.089 0.000 0.818 68 A HN 0.162 nan 8.150 nan 0.000 0.443 69 I N -0.520 120.086 120.570 0.060 0.000 2.226 69 I HA -0.323 3.856 4.170 0.015 0.000 0.245 69 I C 2.793 178.987 176.117 0.129 0.000 1.100 69 I CA 1.486 62.877 61.300 0.152 0.000 1.374 69 I CB -0.500 37.603 38.000 0.171 0.000 1.057 69 I HN 0.432 nan 8.210 nan 0.000 0.413 70 Q N 0.657 120.480 119.800 0.039 0.000 2.077 70 Q HA -0.229 4.120 4.340 0.015 0.000 0.206 70 Q C 2.400 178.349 176.000 -0.084 0.000 0.989 70 Q CA 1.818 57.607 55.803 -0.023 0.000 0.853 70 Q CB -0.217 28.490 28.738 -0.052 0.000 0.907 70 Q HN 0.543 nan 8.270 nan 0.000 0.418 71 I N -0.460 120.026 120.570 -0.140 0.000 2.179 71 I HA -0.305 3.874 4.170 0.015 0.000 0.242 71 I C 2.290 178.379 176.117 -0.047 0.000 1.088 71 I CA 1.210 62.337 61.300 -0.289 0.000 1.357 71 I CB -0.383 37.454 38.000 -0.271 0.000 1.051 71 I HN 0.225 nan 8.210 nan 0.000 0.409 72 Y N 1.673 121.954 120.300 -0.031 0.000 2.151 72 Y HA -0.268 4.292 4.550 0.015 0.000 0.284 72 Y C 2.296 178.284 175.900 0.146 0.000 1.166 72 Y CA 1.602 59.743 58.100 0.069 0.000 1.163 72 Y CB -0.450 38.099 38.460 0.150 0.000 0.974 72 Y HN 0.035 nan 8.280 nan 0.000 0.511 73 L N -1.457 119.833 121.223 0.112 0.000 2.046 73 L HA -0.248 4.101 4.340 0.015 0.000 0.208 73 L C 2.351 179.257 176.870 0.060 0.000 1.077 73 L CA 1.299 56.201 54.840 0.104 0.000 0.747 73 L CB -0.788 41.289 42.059 0.029 0.000 0.896 73 L HN 0.103 nan 8.230 nan 0.000 0.432 74 V N -0.391 119.518 119.914 -0.009 0.000 2.270 74 V HA -0.251 3.878 4.120 0.015 0.000 0.245 74 V C 2.376 178.467 176.094 -0.004 0.000 1.043 74 V CA 1.764 64.062 62.300 -0.003 0.000 1.014 74 V CB -0.507 31.303 31.823 -0.022 0.000 0.645 74 V HN 0.432 nan 8.190 nan 0.000 0.447 75 E N -0.064 120.128 120.200 -0.014 0.000 2.085 75 E HA -0.290 4.069 4.350 0.015 0.000 0.194 75 E C 2.223 178.729 176.600 -0.157 0.000 0.994 75 E CA 1.707 58.096 56.400 -0.019 0.000 0.801 75 E CB -0.062 29.663 29.700 0.041 0.000 0.743 75 E HN 0.545 nan 8.360 nan 0.000 0.453 76 K N -0.362 119.845 120.400 -0.322 0.000 2.121 76 K HA -0.033 4.296 4.320 0.015 0.000 0.203 76 K C 1.627 177.907 176.600 -0.532 0.000 1.041 76 K CA 0.574 56.508 56.287 -0.589 0.000 0.969 76 K CB 0.149 31.972 32.500 -1.128 0.000 0.799 76 K HN 0.040 nan 8.250 nan 0.000 0.456 77 Y N -0.850 119.369 120.300 -0.135 0.000 2.503 77 Y HA 0.248 4.807 4.550 0.014 0.000 0.277 77 Y C 2.106 178.052 175.900 0.077 0.000 1.102 77 Y CA 0.499 58.596 58.100 -0.005 0.000 1.261 77 Y CB 0.183 38.595 38.460 -0.081 0.000 1.096 77 Y HN 0.185 nan 8.280 nan 0.000 0.546 78 G N -0.254 108.617 108.800 0.118 0.000 2.623 78 G HA2 0.001 3.970 3.960 0.015 0.000 0.214 78 G HA3 0.001 3.970 3.960 0.015 0.000 0.214 78 G C 1.822 176.745 174.900 0.039 0.000 1.138 78 G CA 0.628 45.776 45.100 0.081 0.000 0.794 78 G HN 0.387 nan 8.290 nan 0.000 0.535 79 A N 1.065 123.853 122.820 -0.053 0.000 1.958 79 A HA -0.193 4.136 4.320 0.015 0.000 0.221 79 A C 2.051 179.521 177.584 -0.191 0.000 1.178 79 A CA 1.676 53.608 52.037 -0.175 0.000 0.642 79 A CB -0.786 18.018 19.000 -0.327 0.000 0.816 79 A HN 0.533 nan 8.150 nan 0.000 0.453 80 H N -1.096 117.957 119.070 -0.029 0.000 2.489 80 H HA -0.067 4.497 4.556 0.014 0.000 0.293 80 H C -0.052 175.267 175.328 -0.015 0.000 1.066 80 H CA 1.246 57.281 56.048 -0.022 0.000 1.305 80 H CB 0.044 29.795 29.762 -0.017 0.000 1.386 80 H HN 0.426 nan 8.280 nan 0.000 0.551 81 D N 0.180 120.631 120.400 0.086 0.000 2.472 81 D HA 0.296 4.945 4.640 0.015 0.000 0.234 81 D C 0.879 177.187 176.300 0.014 0.000 1.088 81 D CA -0.209 53.816 54.000 0.042 0.000 0.882 81 D CB 0.913 41.737 40.800 0.040 0.000 1.037 81 D HN 0.123 nan 8.370 nan 0.000 0.520 82 A N 3.569 126.389 122.820 -0.001 0.000 1.930 82 A HA -0.148 4.181 4.320 0.015 0.000 0.217 82 A C 1.645 179.224 177.584 -0.008 0.000 1.175 82 A CA 1.124 53.153 52.037 -0.014 0.000 0.627 82 A CB -0.019 18.967 19.000 -0.022 0.000 0.815 82 A HN 0.446 nan 8.150 nan 0.000 0.443 83 D N -0.446 119.951 120.400 -0.005 0.000 2.178 83 D HA -0.109 4.539 4.640 0.015 0.000 0.202 83 D C 1.796 178.094 176.300 -0.003 0.000 0.974 83 D CA 1.078 55.074 54.000 -0.006 0.000 0.841 83 D CB -0.329 40.468 40.800 -0.005 0.000 0.953 83 D HN 0.377 nan 8.370 nan 0.000 0.478 84 L N 0.863 122.087 121.223 0.002 0.000 2.027 84 L HA -0.014 4.335 4.340 0.015 0.000 0.206 84 L C 2.084 178.962 176.870 0.013 0.000 1.074 84 L CA 1.716 56.558 54.840 0.004 0.000 0.745 84 L CB -0.779 41.285 42.059 0.008 0.000 0.898 84 L HN -0.027 nan 8.230 nan 0.000 0.433 85 A N -0.715 122.117 122.820 0.020 0.000 1.902 85 A HA -0.245 4.084 4.320 0.015 0.000 0.217 85 A C 2.254 179.869 177.584 0.051 0.000 1.181 85 A CA 1.753 53.816 52.037 0.043 0.000 0.623 85 A CB -0.723 18.296 19.000 0.031 0.000 0.818 85 A HN 0.560 nan 8.150 nan 0.000 0.443 86 E N 0.133 120.341 120.200 0.014 0.000 2.106 86 E HA -0.127 4.232 4.350 0.015 0.000 0.192 86 E C 2.150 178.747 176.600 -0.005 0.000 0.984 86 E CA 1.310 57.706 56.400 -0.007 0.000 0.806 86 E CB -0.223 29.465 29.700 -0.021 0.000 0.750 86 E HN 0.601 nan 8.360 nan 0.000 0.458 87 R N -0.328 120.170 120.500 -0.003 0.000 2.066 87 R HA -0.027 4.322 4.340 0.015 0.000 0.232 87 R C 2.514 178.811 176.300 -0.006 0.000 1.131 87 R CA 1.504 57.594 56.100 -0.016 0.000 0.955 87 R CB -0.405 29.877 30.300 -0.029 0.000 0.851 87 R HN 0.250 nan 8.270 nan 0.000 0.432 88 L N -1.166 120.070 121.223 0.022 0.000 2.156 88 L HA -0.089 4.260 4.340 0.015 0.000 0.208 88 L C 0.534 177.489 176.870 0.143 0.000 1.095 88 L CA 0.702 55.570 54.840 0.046 0.000 0.770 88 L CB 0.131 42.211 42.059 0.034 0.000 0.914 88 L HN 0.182 nan 8.230 nan 0.000 0.439 89 Y N 0.921 121.199 120.300 -0.037 0.000 2.516 89 Y HA 0.339 4.896 4.550 0.013 0.000 0.329 89 Y C -2.505 173.363 175.900 -0.054 0.000 1.095 89 Y CA -3.784 54.291 58.100 -0.043 0.000 1.213 89 Y CB 0.273 38.722 38.460 -0.020 0.000 1.109 89 Y HN -0.135 nan 8.280 nan 0.000 0.630 90 P HA 0.013 nan 4.420 nan 0.000 0.265 90 P C 0.642 177.774 177.300 -0.279 0.000 1.187 90 P CA 0.695 63.706 63.100 -0.149 0.000 0.766 90 P CB 1.183 32.820 31.700 -0.105 0.000 0.820 91 S N 0.340 115.915 115.700 -0.209 0.000 2.501 91 S HA -0.042 4.437 4.470 0.015 0.000 0.220 91 S C 0.580 175.079 174.600 -0.169 0.000 0.997 91 S CA -0.010 58.057 58.200 -0.221 0.000 0.919 91 S CB -0.682 62.430 63.200 -0.146 0.000 0.778 91 S HN 0.492 nan 8.310 nan 0.000 0.523 92 D N 3.376 123.697 120.400 -0.131 0.000 2.487 92 D HA 0.145 4.794 4.640 0.015 0.000 0.243 92 D C -1.566 174.666 176.300 -0.113 0.000 1.154 92 D CA -1.336 52.605 54.000 -0.100 0.000 0.876 92 D CB 0.928 41.682 40.800 -0.077 0.000 1.161 92 D HN 0.007 nan 8.370 nan 0.000 0.478 93 P HA -0.153 nan 4.420 nan 0.000 0.216 93 P C 1.146 178.404 177.300 -0.071 0.000 1.150 93 P CA 1.172 64.228 63.100 -0.074 0.000 0.837 93 P CB 0.184 31.858 31.700 -0.043 0.000 0.786 94 R N -0.651 119.811 120.500 -0.062 0.000 2.070 94 R HA -0.054 4.295 4.340 0.015 0.000 0.233 94 R C 2.521 178.776 176.300 -0.074 0.000 1.137 94 R CA 1.326 57.391 56.100 -0.057 0.000 0.945 94 R CB -0.358 29.914 30.300 -0.047 0.000 0.845 94 R HN 0.119 nan 8.270 nan 0.000 0.430 95 R N -0.012 120.437 120.500 -0.084 0.000 2.081 95 R HA -0.139 4.210 4.340 0.015 0.000 0.235 95 R C 2.359 178.576 176.300 -0.138 0.000 1.131 95 R CA 1.306 57.350 56.100 -0.093 0.000 0.960 95 R CB -0.278 29.973 30.300 -0.082 0.000 0.856 95 R HN 0.181 nan 8.270 nan 0.000 0.436 96 R N 0.467 120.847 120.500 -0.200 0.000 2.092 96 R HA -0.079 4.270 4.340 0.015 0.000 0.231 96 R C 2.135 178.235 176.300 -0.334 0.000 1.119 96 R CA 1.314 57.204 56.100 -0.350 0.000 0.970 96 R CB -0.159 29.864 30.300 -0.461 0.000 0.864 96 R HN 0.195 nan 8.270 nan 0.000 0.440 97 A N 0.139 122.873 122.820 -0.144 0.000 1.933 97 A HA -0.110 4.219 4.320 0.015 0.000 0.218 97 A C 2.180 179.761 177.584 -0.005 0.000 1.175 97 A CA 1.596 53.627 52.037 -0.009 0.000 0.628 97 A CB -0.428 18.576 19.000 0.006 0.000 0.814 97 A HN 0.220 nan 8.150 nan 0.000 0.444 98 V N -0.461 119.414 119.914 -0.064 0.000 2.358 98 V HA -0.208 3.921 4.120 0.015 0.000 0.246 98 V C 2.547 178.610 176.094 -0.052 0.000 1.047 98 V CA 1.807 64.058 62.300 -0.081 0.000 1.035 98 V CB -0.843 30.917 31.823 -0.105 0.000 0.658 98 V HN 0.365 nan 8.190 nan 0.000 0.452 99 V N 0.022 119.904 119.914 -0.053 0.000 2.287 99 V HA -0.342 3.787 4.120 0.015 0.000 0.248 99 V C 2.286 178.445 176.094 0.108 0.000 1.053 99 V CA 2.527 64.828 62.300 0.003 0.000 1.027 99 V CB -0.962 30.855 31.823 -0.010 0.000 0.646 99 V HN 0.650 nan 8.190 nan 0.000 0.447 100 H N -0.814 118.340 119.070 0.140 0.000 2.319 100 H HA -0.211 4.354 4.556 0.016 0.000 0.299 100 H C 2.520 178.025 175.328 0.296 0.000 1.092 100 H CA 1.589 57.767 56.048 0.215 0.000 1.302 100 H CB -0.004 29.926 29.762 0.280 0.000 1.373 100 H HN 0.339 nan 8.280 nan 0.000 0.497 101 Q N 1.075 121.063 119.800 0.313 0.000 2.096 101 Q HA -0.184 4.164 4.340 0.015 0.000 0.204 101 Q C 2.019 178.142 176.000 0.205 0.000 0.982 101 Q CA 1.222 57.161 55.803 0.227 0.000 0.850 101 Q CB 0.104 28.854 28.738 0.020 0.000 0.901 101 Q HN 0.372 nan 8.270 nan 0.000 0.422 102 R N 0.283 120.841 120.500 0.096 0.000 2.092 102 R HA -0.025 4.323 4.340 0.015 0.000 0.231 102 R C 2.500 178.946 176.300 0.244 0.000 1.119 102 R CA 0.656 56.828 56.100 0.121 0.000 0.970 102 R CB -0.971 29.339 30.300 0.016 0.000 0.864 102 R HN 0.341 nan 8.270 nan 0.000 0.440 103 L N -0.574 120.746 121.223 0.160 0.000 2.017 103 L HA -0.144 4.205 4.340 0.015 0.000 0.208 103 L C 2.310 179.184 176.870 0.006 0.000 1.073 103 L CA 1.440 56.306 54.840 0.043 0.000 0.745 103 L CB -0.495 41.516 42.059 -0.081 0.000 0.894 103 L HN 0.034 nan 8.230 nan 0.000 0.432 104 F N -1.105 118.939 119.950 0.156 0.000 2.186 104 F HA -0.241 4.295 4.527 0.015 0.000 0.299 104 F C 2.370 178.270 175.800 0.166 0.000 1.090 104 F CA 1.309 59.388 58.000 0.130 0.000 1.307 104 F CB -0.479 38.583 39.000 0.104 0.000 1.019 104 F HN -0.031 nan 8.300 nan 0.000 0.489 105 F N 1.433 121.531 119.950 0.247 0.000 2.095 105 F HA -0.278 4.257 4.527 0.014 0.000 0.298 105 F C 2.204 178.118 175.800 0.191 0.000 1.104 105 F CA 2.065 60.187 58.000 0.203 0.000 1.232 105 F CB -0.725 38.398 39.000 0.205 0.000 0.987 105 F HN -0.028 nan 8.300 nan 0.000 0.475 106 D N -0.128 120.344 120.400 0.121 0.000 2.092 106 D HA -0.204 4.445 4.640 0.015 0.000 0.193 106 D C 2.384 178.696 176.300 0.020 0.000 0.994 106 D CA 1.737 55.744 54.000 0.013 0.000 0.828 106 D CB -0.621 40.255 40.800 0.127 0.000 0.963 106 D HN 0.221 nan 8.370 nan 0.000 0.450 107 V N -0.190 119.760 119.914 0.061 0.000 2.358 107 V HA -0.084 4.044 4.120 0.015 0.000 0.246 107 V C 2.078 178.237 176.094 0.108 0.000 1.047 107 V CA 2.234 64.587 62.300 0.089 0.000 1.035 107 V CB -0.336 31.525 31.823 0.063 0.000 0.658 107 V HN 0.352 nan 8.190 nan 0.000 0.452 108 A N -1.923 120.953 122.820 0.093 0.000 2.115 108 A HA 0.220 4.549 4.320 0.015 0.000 0.211 108 A C 1.885 179.488 177.584 0.032 0.000 1.169 108 A CA 1.298 53.392 52.037 0.095 0.000 0.787 108 A CB 0.287 19.375 19.000 0.147 0.000 0.858 108 A HN 0.414 nan 8.150 nan 0.000 0.474 109 V N -1.526 118.335 119.914 -0.089 0.000 3.134 109 V HA 0.096 4.225 4.120 0.015 0.000 0.222 109 V C 2.022 177.971 176.094 -0.242 0.000 1.247 109 V CA 0.677 62.877 62.300 -0.166 0.000 1.281 109 V CB -0.741 30.953 31.823 -0.215 0.000 1.169 109 V HN 0.368 nan 8.190 nan 0.000 0.512 110 L N -0.264 120.644 121.223 -0.526 0.000 1.976 110 L HA -0.148 4.201 4.340 0.015 0.000 0.209 110 L C 2.344 179.265 176.870 0.084 0.000 1.071 110 L CA 2.422 57.096 54.840 -0.277 0.000 0.746 110 L CB -0.796 41.039 42.059 -0.373 0.000 0.890 110 L HN 0.464 nan 8.230 nan 0.000 0.432 111 Y N -0.482 119.823 120.300 0.008 0.000 2.200 111 Y HA -0.261 4.297 4.550 0.014 0.000 0.290 111 Y C 2.766 178.729 175.900 0.105 0.000 1.137 111 Y CA 1.903 60.058 58.100 0.092 0.000 1.163 111 Y CB -0.128 38.355 38.460 0.038 0.000 0.988 111 Y HN 0.382 nan 8.280 nan 0.000 0.518 112 Q N 0.563 120.430 119.800 0.112 0.000 2.077 112 Q HA -0.219 4.129 4.340 0.015 0.000 0.206 112 Q C 2.194 178.156 176.000 -0.064 0.000 0.989 112 Q CA 2.213 58.035 55.803 0.031 0.000 0.853 112 Q CB -0.157 28.611 28.738 0.050 0.000 0.907 112 Q HN 0.408 nan 8.270 nan 0.000 0.418 113 R N -1.189 119.293 120.500 -0.031 0.000 2.148 113 R HA -0.043 4.306 4.340 0.015 0.000 0.223 113 R C 2.111 178.371 176.300 -0.067 0.000 1.088 113 R CA 0.934 57.009 56.100 -0.041 0.000 0.985 113 R CB -0.349 29.938 30.300 -0.021 0.000 0.880 113 R HN 0.314 nan 8.270 nan 0.000 0.451 114 F N 1.582 121.391 119.950 -0.236 0.000 2.102 114 F HA -0.194 4.343 4.527 0.017 0.000 0.298 114 F C 2.246 177.877 175.800 -0.282 0.000 1.105 114 F CA 1.599 59.387 58.000 -0.353 0.000 1.239 114 F CB -0.317 38.258 39.000 -0.709 0.000 0.991 114 F HN -0.035 nan 8.300 nan 0.000 0.474 115 A N 0.230 122.778 122.820 -0.455 0.000 1.902 115 A HA -0.167 4.162 4.320 0.015 0.000 0.217 115 A C 2.135 179.382 177.584 -0.561 0.000 1.181 115 A CA 1.742 53.248 52.037 -0.884 0.000 0.623 115 A CB -0.816 17.542 19.000 -1.071 0.000 0.818 115 A HN 0.489 nan 8.150 nan 0.000 0.443 116 E N -1.477 118.543 120.200 -0.300 0.000 2.150 116 E HA -0.168 4.191 4.350 0.015 0.000 0.193 116 E C 1.731 178.264 176.600 -0.113 0.000 0.985 116 E CA 1.178 57.489 56.400 -0.147 0.000 0.814 116 E CB -0.312 29.342 29.700 -0.077 0.000 0.752 116 E HN 0.812 nan 8.360 nan 0.000 0.466 117 Y N -0.346 119.762 120.300 -0.321 0.000 2.206 117 Y HA -0.162 4.397 4.550 0.015 0.000 0.292 117 Y C 1.668 177.307 175.900 -0.434 0.000 1.123 117 Y CA 1.379 59.232 58.100 -0.412 0.000 1.142 117 Y CB -0.294 37.816 38.460 -0.583 0.000 1.006 117 Y HN -0.018 nan 8.280 nan 0.000 0.518 118 Y N -2.727 117.321 120.300 -0.419 0.000 2.441 118 Y HA -0.099 4.460 4.550 0.015 0.000 0.288 118 Y C 2.010 177.789 175.900 -0.201 0.000 1.118 118 Y CA 0.407 58.268 58.100 -0.397 0.000 1.215 118 Y CB -0.401 37.786 38.460 -0.456 0.000 1.118 118 Y HN -0.014 nan 8.280 nan 0.000 0.547 119 Y N 0.233 120.453 120.300 -0.134 0.000 2.151 119 Y HA -0.176 4.382 4.550 0.014 0.000 0.284 119 Y C -0.627 175.211 175.900 -0.103 0.000 1.166 119 Y CA 0.606 58.687 58.100 -0.031 0.000 1.163 119 Y CB -2.296 36.288 38.460 0.207 0.000 0.974 119 Y HN 0.141 nan 8.280 nan 0.000 0.511 120 P HA -0.146 nan 4.420 nan 0.000 0.219 120 P C 1.148 178.374 177.300 -0.123 0.000 1.146 120 P CA 1.839 64.914 63.100 -0.040 0.000 0.808 120 P CB -0.091 31.564 31.700 -0.075 0.000 0.779 121 Q N -0.930 118.751 119.800 -0.198 0.000 2.212 121 Q HA 0.041 4.390 4.340 0.015 0.000 0.199 121 Q C 2.029 177.841 176.000 -0.313 0.000 0.950 121 Q CA 0.968 56.637 55.803 -0.222 0.000 0.863 121 Q CB -0.194 28.420 28.738 -0.206 0.000 0.944 121 Q HN 0.400 nan 8.270 nan 0.000 0.465 122 I N -4.466 115.794 120.570 -0.516 0.000 4.187 122 I HA 0.281 4.460 4.170 0.015 0.000 0.326 122 I C 0.181 175.810 176.117 -0.813 0.000 1.302 122 I CA -0.069 60.734 61.300 -0.829 0.000 1.196 122 I CB 0.513 37.654 38.000 -1.433 0.000 1.095 122 I HN -0.168 nan 8.210 nan 0.000 0.411 123 F N 1.144 120.886 119.950 -0.347 0.000 2.618 123 F HA 0.702 5.238 4.527 0.014 0.000 0.332 123 F C 1.568 177.254 175.800 -0.190 0.000 1.061 123 F CA -0.281 57.522 58.000 -0.328 0.000 0.974 123 F CB 1.260 40.014 39.000 -0.411 0.000 1.310 123 F HN 0.094 nan 8.300 nan 0.000 0.491 124 G N 1.014 109.855 108.800 0.069 0.000 2.774 124 G HA2 -0.404 3.565 3.960 0.015 0.000 0.342 124 G HA3 -0.404 3.565 3.960 0.015 0.000 0.342 124 G C 0.858 175.752 174.900 -0.009 0.000 1.185 124 G CA 1.155 46.263 45.100 0.013 0.000 0.956 124 G HN 0.665 nan 8.290 nan 0.000 0.561 125 Q N 0.727 120.519 119.800 -0.014 0.000 2.311 125 Q HA 0.213 4.562 4.340 0.015 0.000 0.203 125 Q C 0.485 176.457 176.000 -0.046 0.000 0.954 125 Q CA 0.762 56.550 55.803 -0.027 0.000 0.885 125 Q CB 0.067 28.791 28.738 -0.022 0.000 0.963 125 Q HN 0.656 nan 8.270 nan 0.000 0.471 126 K N 0.446 120.806 120.400 -0.068 0.000 3.619 126 K HA -0.137 4.192 4.320 0.015 0.000 0.275 126 K C -1.115 175.431 176.600 -0.090 0.000 0.993 126 K CA -0.070 56.154 56.287 -0.105 0.000 0.787 126 K CB -1.990 30.448 32.500 -0.103 0.000 1.431 126 K HN 0.041 nan 8.250 nan 0.000 0.451 127 V N 1.629 121.488 119.914 -0.091 0.000 2.529 127 V HA -0.045 4.084 4.120 0.015 0.000 0.292 127 V C -0.333 175.712 176.094 -0.081 0.000 1.028 127 V CA -0.908 61.345 62.300 -0.078 0.000 1.074 127 V CB 0.708 32.483 31.823 -0.079 0.000 0.958 127 V HN 0.364 nan 8.190 nan 0.000 0.481 128 P HA -0.118 nan 4.420 nan 0.000 0.216 128 P C 0.241 177.519 177.300 -0.037 0.000 1.154 128 P CA 1.316 64.393 63.100 -0.040 0.000 0.865 128 P CB 0.167 31.852 31.700 -0.025 0.000 0.789 129 V N -0.732 119.155 119.914 -0.046 0.000 2.588 129 V HA 0.580 4.709 4.120 0.015 0.000 0.304 129 V C 0.773 176.816 176.094 -0.085 0.000 1.042 129 V CA -0.892 61.385 62.300 -0.038 0.000 0.877 129 V CB 1.432 33.252 31.823 -0.004 0.000 0.996 129 V HN 0.071 nan 8.190 nan 0.000 0.425 130 G N 1.640 110.353 108.800 -0.144 0.000 2.614 130 G HA2 0.281 4.250 3.960 0.015 0.000 0.239 130 G HA3 0.281 4.250 3.960 0.015 0.000 0.239 130 G C -0.363 174.553 174.900 0.027 0.000 1.240 130 G CA -0.052 44.879 45.100 -0.281 0.000 0.842 130 G HN 0.865 nan 8.290 nan 0.000 0.584 131 D N 1.315 121.750 120.400 0.058 0.000 2.383 131 D HA 0.236 4.885 4.640 0.015 0.000 0.252 131 D C -1.143 175.248 176.300 0.152 0.000 1.166 131 D CA -1.395 52.660 54.000 0.092 0.000 0.879 131 D CB 1.431 42.262 40.800 0.051 0.000 1.164 131 D HN -0.010 nan 8.370 nan 0.000 0.462 132 P HA -0.077 nan 4.420 nan 0.000 0.216 132 P C 1.289 178.590 177.300 0.002 0.000 1.153 132 P CA 1.208 64.332 63.100 0.039 0.000 0.858 132 P CB 0.114 31.828 31.700 0.024 0.000 0.789 133 G N -0.097 108.709 108.800 0.009 0.000 2.402 133 G HA2 -0.220 3.749 3.960 0.015 0.000 0.216 133 G HA3 -0.220 3.749 3.960 0.015 0.000 0.216 133 G C 1.670 176.556 174.900 -0.024 0.000 1.162 133 G CA 0.385 45.480 45.100 -0.008 0.000 0.777 133 G HN 0.148 nan 8.290 nan 0.000 0.539 134 R N -0.057 120.448 120.500 0.009 0.000 2.148 134 R HA 0.120 4.469 4.340 0.015 0.000 0.227 134 R C 2.325 178.531 176.300 -0.157 0.000 1.103 134 R CA 0.190 56.294 56.100 0.007 0.000 0.983 134 R CB -0.819 29.550 30.300 0.116 0.000 0.874 134 R HN 0.350 nan 8.270 nan 0.000 0.451 135 L N 1.141 122.193 121.223 -0.285 0.000 2.027 135 L HA -0.140 4.209 4.340 0.015 0.000 0.206 135 L C 2.182 178.853 176.870 -0.332 0.000 1.074 135 L CA 1.657 56.097 54.840 -0.668 0.000 0.745 135 L CB -0.355 41.384 42.059 -0.532 0.000 0.898 135 L HN 0.126 nan 8.230 nan 0.000 0.433 136 R N -0.740 119.655 120.500 -0.174 0.000 2.081 136 R HA -0.167 4.182 4.340 0.015 0.000 0.235 136 R C 2.456 178.678 176.300 -0.129 0.000 1.131 136 R CA 1.562 57.594 56.100 -0.114 0.000 0.960 136 R CB -0.451 29.809 30.300 -0.067 0.000 0.856 136 R HN 0.359 nan 8.270 nan 0.000 0.436 137 S N 0.859 116.487 115.700 -0.120 0.000 2.359 137 S HA -0.181 4.297 4.470 0.015 0.000 0.224 137 S C 1.938 176.454 174.600 -0.140 0.000 1.035 137 S CA 1.351 59.488 58.200 -0.105 0.000 1.018 137 S CB -0.078 63.086 63.200 -0.060 0.000 0.876 137 S HN 0.279 nan 8.310 nan 0.000 0.448 138 M N 0.811 120.304 119.600 -0.178 0.000 2.117 138 M HA -0.123 4.366 4.480 0.015 0.000 0.262 138 M C 1.965 178.139 176.300 -0.210 0.000 1.065 138 M CA 1.806 57.004 55.300 -0.170 0.000 1.114 138 M CB -0.296 32.155 32.600 -0.248 0.000 1.361 138 M HN 0.385 nan 8.290 nan 0.000 0.408 139 E N -0.298 119.772 120.200 -0.216 0.000 2.110 139 E HA -0.278 4.081 4.350 0.015 0.000 0.193 139 E C 1.987 178.431 176.600 -0.260 0.000 0.988 139 E CA 1.338 57.638 56.400 -0.166 0.000 0.804 139 E CB -0.258 29.456 29.700 0.023 0.000 0.745 139 E HN 0.655 nan 8.360 nan 0.000 0.458 140 Q N 0.479 120.101 119.800 -0.296 0.000 2.135 140 Q HA -0.197 4.152 4.340 0.015 0.000 0.204 140 Q C 2.116 177.623 176.000 -0.822 0.000 0.981 140 Q CA 1.422 56.906 55.803 -0.531 0.000 0.856 140 Q CB -0.079 28.387 28.738 -0.453 0.000 0.902 140 Q HN 0.243 nan 8.270 nan 0.000 0.425 141 A N 0.586 123.143 122.820 -0.439 0.000 1.898 141 A HA -0.145 4.184 4.320 0.015 0.000 0.216 141 A C 2.025 179.484 177.584 -0.208 0.000 1.181 141 A CA 1.051 52.993 52.037 -0.159 0.000 0.620 141 A CB -0.652 18.311 19.000 -0.061 0.000 0.819 141 A HN 0.433 nan 8.150 nan 0.000 0.442 142 L N -0.973 119.959 121.223 -0.486 0.000 2.083 142 L HA -0.201 4.148 4.340 0.015 0.000 0.209 142 L C 2.653 179.037 176.870 -0.810 0.000 1.083 142 L CA 1.737 56.091 54.840 -0.810 0.000 0.752 142 L CB -0.400 40.844 42.059 -1.359 0.000 0.899 142 L HN 0.443 nan 8.230 nan 0.000 0.433 143 E N 0.281 120.088 120.200 -0.655 0.000 2.077 143 E HA -0.202 4.157 4.350 0.015 0.000 0.193 143 E C 2.029 178.466 176.600 -0.272 0.000 0.989 143 E CA 1.442 57.668 56.400 -0.291 0.000 0.800 143 E CB -0.264 29.336 29.700 -0.166 0.000 0.746 143 E HN 0.377 nan 8.360 nan 0.000 0.452 144 F N -0.310 119.428 119.950 -0.355 0.000 2.065 144 F HA -0.238 4.297 4.527 0.013 0.000 0.298 144 F C 2.222 177.274 175.800 -1.247 0.000 1.112 144 F CA 0.530 58.102 58.000 -0.714 0.000 1.212 144 F CB -0.365 38.324 39.000 -0.518 0.000 0.975 144 F HN 0.163 nan 8.300 nan 0.000 0.476 145 L N 0.965 121.846 121.223 -0.570 0.000 2.046 145 L HA -0.247 4.102 4.340 0.015 0.000 0.208 145 L C 1.868 178.536 176.870 -0.336 0.000 1.077 145 L CA 1.867 56.419 54.840 -0.480 0.000 0.747 145 L CB -1.096 40.857 42.059 -0.177 0.000 0.896 145 L HN 0.030 nan 8.230 nan 0.000 0.432 146 N N -1.557 116.995 118.700 -0.246 0.000 2.104 146 N HA -0.194 4.555 4.740 0.015 0.000 0.190 146 N C 1.656 177.121 175.510 -0.074 0.000 1.024 146 N CA 1.973 54.975 53.050 -0.080 0.000 0.853 146 N CB -0.141 38.389 38.487 0.072 0.000 1.008 146 N HN 0.412 nan 8.380 nan 0.000 0.424 147 T N -0.416 114.050 114.554 -0.147 0.000 2.777 147 T HA -0.047 4.312 4.350 0.015 0.000 0.266 147 T C 1.517 176.228 174.700 0.018 0.000 1.040 147 T CA 1.085 63.140 62.100 -0.074 0.000 1.141 147 T CB -0.505 68.316 68.868 -0.078 0.000 0.868 147 T HN 0.267 nan 8.240 nan 0.000 0.444 148 F N 0.857 120.741 119.950 -0.109 0.000 2.154 148 F HA -0.043 4.491 4.527 0.012 0.000 0.301 148 F C 1.884 177.609 175.800 -0.125 0.000 1.087 148 F CA 0.490 58.395 58.000 -0.158 0.000 1.274 148 F CB -0.391 38.448 39.000 -0.269 0.000 1.009 148 F HN 0.094 nan 8.300 nan 0.000 0.485 149 L N -0.123 121.129 121.223 0.049 0.000 2.591 149 L HA 0.017 4.366 4.340 0.015 0.000 0.228 149 L C 0.433 177.319 176.870 0.025 0.000 1.133 149 L CA -0.128 54.714 54.840 0.004 0.000 0.880 149 L CB -0.362 41.670 42.059 -0.045 0.000 1.033 149 L HN -0.078 nan 8.230 nan 0.000 0.450 150 E N 1.022 121.242 120.200 0.033 0.000 2.328 150 E HA 0.206 4.565 4.350 0.015 0.000 0.265 150 E C 1.146 177.762 176.600 0.027 0.000 1.057 150 E CA 0.646 57.065 56.400 0.031 0.000 0.916 150 E CB 0.260 29.980 29.700 0.032 0.000 0.993 150 E HN 0.277 nan 8.360 nan 0.000 0.446 151 G N 4.004 112.817 108.800 0.022 0.000 2.168 151 G HA2 -0.249 3.720 3.960 0.015 0.000 0.257 151 G HA3 -0.249 3.720 3.960 0.015 0.000 0.257 151 G C -0.245 174.661 174.900 0.010 0.000 0.997 151 G CA 0.426 45.535 45.100 0.015 0.000 0.708 151 G HN 0.480 nan 8.290 nan 0.000 0.520 152 E N -0.702 119.503 120.200 0.008 0.000 2.256 152 E HA 0.326 4.685 4.350 0.015 0.000 0.268 152 E C 0.756 177.334 176.600 -0.037 0.000 0.877 152 E CA -0.841 55.559 56.400 -0.001 0.000 0.757 152 E CB 1.314 31.024 29.700 0.017 0.000 1.183 152 E HN 0.164 nan 8.360 nan 0.000 0.418 153 Q N 1.045 120.769 119.800 -0.127 0.000 2.119 153 Q HA -0.040 4.309 4.340 0.015 0.000 0.201 153 Q C 0.020 175.724 176.000 -0.493 0.000 0.972 153 Q CA 1.328 56.895 55.803 -0.393 0.000 0.847 153 Q CB 0.175 28.523 28.738 -0.651 0.000 0.903 153 Q HN 0.486 nan 8.270 nan 0.000 0.433 154 Y N -1.520 118.901 120.300 0.201 0.000 2.570 154 Y HA 0.121 4.664 4.550 -0.011 0.000 0.345 154 Y C 1.319 177.261 175.900 0.070 0.000 1.014 154 Y CA -0.845 57.402 58.100 0.245 0.000 1.063 154 Y CB 1.253 39.838 38.460 0.208 0.000 1.272 154 Y HN -0.259 nan 8.280 nan 0.000 0.477 155 V N -1.083 118.931 119.914 0.168 0.000 2.490 155 V HA -0.148 3.981 4.120 0.015 0.000 0.250 155 V C 1.267 177.340 176.094 -0.035 0.000 1.061 155 V CA 2.083 64.341 62.300 -0.070 0.000 1.064 155 V CB -0.958 30.770 31.823 -0.158 0.000 0.670 155 V HN 0.810 nan 8.190 nan 0.000 0.461 156 A N -0.615 122.225 122.820 0.034 0.000 2.500 156 A HA 0.665 4.994 4.320 0.015 0.000 0.267 156 A C 1.239 178.829 177.584 0.011 0.000 1.290 156 A CA 0.675 52.700 52.037 -0.020 0.000 0.928 156 A CB -0.725 18.270 19.000 -0.008 0.000 1.066 156 A HN 1.828 nan 8.150 nan 0.000 0.516 157 G N -1.117 107.724 108.800 0.067 0.000 2.681 157 G HA2 0.431 4.400 3.960 0.015 0.000 0.220 157 G HA3 0.431 4.400 3.960 0.015 0.000 0.220 157 G C 0.915 175.901 174.900 0.143 0.000 1.353 157 G CA 0.009 45.160 45.100 0.085 0.000 0.872 157 G HN 2.549 nan 8.290 nan 0.000 0.557 158 G N -2.068 106.802 108.800 0.116 0.000 2.795 158 G HA2 0.253 4.222 3.960 0.015 0.000 0.664 158 G HA3 0.253 4.222 3.960 0.015 0.000 0.664 158 G C 0.009 175.044 174.900 0.225 0.000 1.381 158 G CA 0.751 45.925 45.100 0.122 0.000 0.853 158 G HN 1.445 nan 8.290 nan 0.000 0.545 159 D N 0.535 121.034 120.400 0.166 0.000 2.369 159 D HA 0.220 4.869 4.640 0.015 0.000 0.211 159 D C 0.325 176.755 176.300 0.217 0.000 1.077 159 D CA 0.768 54.898 54.000 0.217 0.000 0.842 159 D CB 0.384 41.253 40.800 0.115 0.000 0.947 159 D HN 0.463 nan 8.370 nan 0.000 0.509 160 D N 0.041 120.430 120.400 -0.019 0.000 2.645 160 D HA 0.260 4.909 4.640 0.015 0.000 0.228 160 D C -2.684 173.147 176.300 -0.781 0.000 1.148 160 D CA -1.534 52.258 54.000 -0.346 0.000 0.860 160 D CB 2.758 43.463 40.800 -0.158 0.000 1.548 160 D HN -0.244 nan 8.370 nan 0.000 0.460 161 P HA 0.043 nan 4.420 nan 0.000 0.265 161 P C 0.028 177.183 177.300 -0.241 0.000 1.193 161 P CA 0.128 62.829 63.100 -0.665 0.000 0.765 161 P CB 0.456 31.926 31.700 -0.382 0.000 0.823 162 T N -0.697 113.805 114.554 -0.086 0.000 2.922 162 T HA 0.383 4.742 4.350 0.015 0.000 0.281 162 T C 1.526 176.251 174.700 0.042 0.000 1.005 162 T CA -0.834 61.267 62.100 0.002 0.000 0.982 162 T CB 0.422 69.317 68.868 0.046 0.000 1.158 162 T HN 0.353 nan 8.240 nan 0.000 0.566 163 I N -0.845 119.755 120.570 0.051 0.000 2.423 163 I HA 0.030 4.209 4.170 0.015 0.000 0.254 163 I C 2.537 178.698 176.117 0.074 0.000 1.151 163 I CA 1.386 62.708 61.300 0.036 0.000 1.421 163 I CB -0.973 37.011 38.000 -0.026 0.000 1.079 163 I HN 0.660 nan 8.210 nan 0.000 0.431 164 A N 1.625 124.504 122.820 0.099 0.000 1.933 164 A HA -0.199 4.130 4.320 0.015 0.000 0.218 164 A C 2.036 179.735 177.584 0.191 0.000 1.175 164 A CA 1.982 54.093 52.037 0.124 0.000 0.628 164 A CB -0.705 18.358 19.000 0.106 0.000 0.814 164 A HN 0.542 nan 8.150 nan 0.000 0.444 165 D N -0.243 120.302 120.400 0.241 0.000 2.117 165 D HA -0.129 4.520 4.640 0.015 0.000 0.197 165 D C 1.759 178.292 176.300 0.388 0.000 0.987 165 D CA 1.206 55.474 54.000 0.447 0.000 0.829 165 D CB -0.157 40.913 40.800 0.450 0.000 0.961 165 D HN 0.289 nan 8.370 nan 0.000 0.460 166 L N 0.845 122.191 121.223 0.205 0.000 2.056 166 L HA -0.108 4.240 4.340 0.015 0.000 0.207 166 L C 2.577 179.541 176.870 0.156 0.000 1.078 166 L CA 1.123 56.048 54.840 0.141 0.000 0.749 166 L CB -1.043 41.054 42.059 0.065 0.000 0.901 166 L HN -0.084 nan 8.230 nan 0.000 0.433 167 S N -0.537 115.249 115.700 0.144 0.000 2.348 167 S HA -0.145 4.334 4.470 0.015 0.000 0.221 167 S C 2.047 176.754 174.600 0.178 0.000 1.033 167 S CA 1.376 59.649 58.200 0.122 0.000 1.010 167 S CB -0.235 63.018 63.200 0.087 0.000 0.891 167 S HN 0.351 nan 8.310 nan 0.000 0.442 168 I N 0.874 121.598 120.570 0.256 0.000 2.394 168 I HA -0.106 4.073 4.170 0.015 0.000 0.251 168 I C 2.199 178.614 176.117 0.496 0.000 1.136 168 I CA 0.475 61.958 61.300 0.304 0.000 1.425 168 I CB -0.240 37.875 38.000 0.192 0.000 1.079 168 I HN 0.295 nan 8.210 nan 0.000 0.425 169 L N 1.062 122.635 121.223 0.583 0.000 2.046 169 L HA -0.186 4.163 4.340 0.015 0.000 0.208 169 L C 2.618 179.665 176.870 0.295 0.000 1.077 169 L CA 2.096 57.201 54.840 0.442 0.000 0.747 169 L CB -0.689 41.484 42.059 0.191 0.000 0.896 169 L HN 0.209 nan 8.230 nan 0.000 0.432 170 A N -1.906 121.036 122.820 0.203 0.000 1.902 170 A HA -0.209 4.120 4.320 0.015 0.000 0.217 170 A C 2.279 179.925 177.584 0.104 0.000 1.181 170 A CA 2.306 54.420 52.037 0.127 0.000 0.623 170 A CB -1.115 17.933 19.000 0.079 0.000 0.818 170 A HN 0.477 nan 8.150 nan 0.000 0.443 171 T N 0.448 115.085 114.554 0.138 0.000 2.674 171 T HA -0.092 4.267 4.350 0.015 0.000 0.265 171 T C 1.782 176.567 174.700 0.141 0.000 1.039 171 T CA 1.459 63.659 62.100 0.167 0.000 1.150 171 T CB -0.272 68.738 68.868 0.236 0.000 0.864 171 T HN 0.301 nan 8.240 nan 0.000 0.427 172 I N 1.619 122.278 120.570 0.149 0.000 2.394 172 I HA -0.053 4.126 4.170 0.015 0.000 0.251 172 I C 2.863 178.912 176.117 -0.114 0.000 1.136 172 I CA 0.785 62.086 61.300 0.002 0.000 1.425 172 I CB -1.492 36.545 38.000 0.061 0.000 1.079 172 I HN 0.181 nan 8.210 nan 0.000 0.425 173 A N 0.690 123.551 122.820 0.067 0.000 1.972 173 A HA -0.166 4.163 4.320 0.015 0.000 0.219 173 A C 2.368 179.972 177.584 0.034 0.000 1.169 173 A CA 2.168 54.286 52.037 0.135 0.000 0.635 173 A CB -0.858 18.302 19.000 0.266 0.000 0.810 173 A HN 0.437 nan 8.150 nan 0.000 0.446 174 T N -1.524 112.987 114.554 -0.072 0.000 2.812 174 T HA -0.095 4.264 4.350 0.015 0.000 0.264 174 T C 1.701 176.241 174.700 -0.266 0.000 1.042 174 T CA 1.403 63.338 62.100 -0.274 0.000 1.140 174 T CB -0.461 68.022 68.868 -0.641 0.000 0.870 174 T HN 0.495 nan 8.240 nan 0.000 0.445 175 Y N 1.740 121.819 120.300 -0.368 0.000 2.114 175 Y HA -0.174 4.386 4.550 0.017 0.000 0.282 175 Y C 2.690 178.583 175.900 -0.012 0.000 1.165 175 Y CA 1.450 59.524 58.100 -0.043 0.000 1.148 175 Y CB -0.322 38.108 38.460 -0.050 0.000 0.972 175 Y HN 0.288 nan 8.280 nan 0.000 0.504 176 E N 0.115 120.366 120.200 0.084 0.000 2.038 176 E HA -0.205 4.154 4.350 0.015 0.000 0.195 176 E C 2.197 178.810 176.600 0.020 0.000 1.000 176 E CA 2.119 58.548 56.400 0.049 0.000 0.803 176 E CB -0.185 29.520 29.700 0.008 0.000 0.750 176 E HN 0.367 nan 8.360 nan 0.000 0.448 177 V N -1.412 118.509 119.914 0.012 0.000 2.809 177 V HA 0.024 4.153 4.120 0.015 0.000 0.256 177 V C 2.146 178.085 176.094 -0.258 0.000 1.080 177 V CA 1.442 63.742 62.300 -0.001 0.000 1.102 177 V CB -0.575 31.332 31.823 0.140 0.000 0.705 177 V HN 0.304 nan 8.190 nan 0.000 0.475 178 A N 0.501 123.024 122.820 -0.494 0.000 2.168 178 A HA 0.362 4.691 4.320 0.015 0.000 0.215 178 A C 2.186 179.311 177.584 -0.765 0.000 1.152 178 A CA 1.283 52.482 52.037 -1.396 0.000 0.716 178 A CB -0.962 17.306 19.000 -1.219 0.000 0.794 178 A HN 1.798 nan 8.150 nan 0.000 0.465 179 G N -2.811 105.828 108.800 -0.269 0.000 2.141 179 G HA2 -0.306 3.662 3.960 0.015 0.000 0.242 179 G HA3 -0.306 3.662 3.960 0.015 0.000 0.242 179 G C 0.030 174.963 174.900 0.054 0.000 0.982 179 G CA 0.170 45.227 45.100 -0.073 0.000 0.662 179 G HN 0.724 nan 8.290 nan 0.000 0.527 180 Y N 1.705 122.050 120.300 0.075 0.000 2.442 180 Y HA 0.413 4.971 4.550 0.013 0.000 0.330 180 Y C 0.647 176.639 175.900 0.155 0.000 1.129 180 Y CA -0.045 58.179 58.100 0.207 0.000 1.365 180 Y CB 0.855 39.543 38.460 0.380 0.000 1.233 180 Y HN 0.148 nan 8.280 nan 0.000 0.529 181 D N 6.355 126.507 120.400 -0.413 0.000 2.416 181 D HA 0.023 4.672 4.640 0.015 0.000 0.240 181 D C 0.595 176.973 176.300 0.130 0.000 1.250 181 D CA 0.433 54.345 54.000 -0.146 0.000 0.967 181 D CB 0.131 40.801 40.800 -0.216 0.000 1.059 181 D HN 0.770 nan 8.370 nan 0.000 0.512 182 L N 3.086 124.485 121.223 0.293 0.000 2.456 182 L HA -0.029 4.320 4.340 0.015 0.000 0.224 182 L C 2.305 179.331 176.870 0.260 0.000 1.148 182 L CA 0.457 55.512 54.840 0.358 0.000 0.825 182 L CB -0.099 42.080 42.059 0.200 0.000 0.937 182 L HN 0.297 nan 8.230 nan 0.000 0.450 183 R N -0.003 120.586 120.500 0.148 0.000 2.285 183 R HA -0.075 4.274 4.340 0.015 0.000 0.213 183 R C 2.078 178.393 176.300 0.024 0.000 1.068 183 R CA 0.495 56.648 56.100 0.089 0.000 1.004 183 R CB -0.197 30.135 30.300 0.054 0.000 0.873 183 R HN 0.404 nan 8.270 nan 0.000 0.467 184 R N -0.214 120.276 120.500 -0.017 0.000 2.193 184 R HA -0.095 4.254 4.340 0.015 0.000 0.229 184 R C 0.059 176.070 176.300 -0.480 0.000 1.110 184 R CA 1.007 56.960 56.100 -0.244 0.000 0.988 184 R CB 0.023 30.140 30.300 -0.305 0.000 0.871 184 R HN 0.191 nan 8.270 nan 0.000 0.458 185 Y N 0.441 120.791 120.300 0.083 0.000 2.712 185 Y HA 0.183 4.740 4.550 0.013 0.000 0.328 185 Y C 0.738 176.673 175.900 0.058 0.000 0.995 185 Y CA -0.687 57.442 58.100 0.049 0.000 1.283 185 Y CB 0.984 39.458 38.460 0.023 0.000 1.092 185 Y HN -0.066 nan 8.280 nan 0.000 0.519 186 E N 1.109 121.379 120.200 0.116 0.000 2.110 186 E HA -0.205 4.154 4.350 0.015 0.000 0.193 186 E C 1.116 177.794 176.600 0.130 0.000 0.988 186 E CA 1.128 57.588 56.400 0.099 0.000 0.804 186 E CB 0.162 29.894 29.700 0.054 0.000 0.745 186 E HN 0.657 nan 8.360 nan 0.000 0.458 187 N N 0.462 119.240 118.700 0.130 0.000 2.188 187 N HA -0.103 4.646 4.740 0.015 0.000 0.184 187 N C 2.003 177.633 175.510 0.200 0.000 1.018 187 N CA 0.765 53.894 53.050 0.132 0.000 0.858 187 N CB -0.236 38.301 38.487 0.082 0.000 0.989 187 N HN 0.014 nan 8.380 nan 0.000 0.426 188 V N 1.474 121.508 119.914 0.200 0.000 2.261 188 V HA -0.224 3.905 4.120 0.015 0.000 0.246 188 V C 2.572 178.910 176.094 0.407 0.000 1.047 188 V CA 1.614 64.070 62.300 0.260 0.000 1.015 188 V CB -0.652 31.246 31.823 0.125 0.000 0.642 188 V HN 0.231 nan 8.190 nan 0.000 0.446 189 Q N 0.665 120.645 119.800 0.300 0.000 2.061 189 Q HA -0.229 4.120 4.340 0.015 0.000 0.204 189 Q C 2.383 178.548 176.000 0.275 0.000 0.984 189 Q CA 1.987 57.965 55.803 0.292 0.000 0.846 189 Q CB -0.534 28.329 28.738 0.209 0.000 0.902 189 Q HN 0.462 nan 8.270 nan 0.000 0.421 190 R N -0.668 119.964 120.500 0.220 0.000 2.080 190 R HA -0.184 4.165 4.340 0.015 0.000 0.236 190 R C 2.128 178.535 176.300 0.179 0.000 1.137 190 R CA 1.934 58.129 56.100 0.158 0.000 0.943 190 R CB -1.308 29.066 30.300 0.124 0.000 0.846 190 R HN 0.569 nan 8.270 nan 0.000 0.431 191 W N 0.730 122.073 121.300 0.072 0.000 2.338 191 W HA -0.296 4.378 4.660 0.024 0.000 0.304 191 W C 2.047 178.645 176.519 0.132 0.000 1.212 191 W CA 2.000 59.387 57.345 0.069 0.000 1.264 191 W CB -0.830 28.679 29.460 0.081 0.000 1.142 191 W HN 0.244 nan 8.180 nan 0.000 0.512 192 Y N 2.245 122.532 120.300 -0.022 0.000 2.145 192 Y HA -0.270 4.294 4.550 0.024 0.000 0.286 192 Y C 2.643 178.373 175.900 -0.284 0.000 1.145 192 Y CA 2.937 60.828 58.100 -0.349 0.000 1.148 192 Y CB -0.990 37.502 38.460 0.053 0.000 0.981 192 Y HN 0.367 nan 8.280 nan 0.000 0.507 193 E N -0.221 119.871 120.200 -0.180 0.000 2.072 193 E HA -0.216 4.143 4.350 0.015 0.000 0.191 193 E C 2.253 178.706 176.600 -0.246 0.000 0.985 193 E CA 1.339 57.596 56.400 -0.239 0.000 0.801 193 E CB -0.512 29.158 29.700 -0.050 0.000 0.750 193 E HN 0.451 nan 8.360 nan 0.000 0.452 194 R N 0.437 120.822 120.500 -0.192 0.000 2.075 194 R HA -0.021 4.328 4.340 0.015 0.000 0.232 194 R C 2.490 178.674 176.300 -0.193 0.000 1.126 194 R CA 1.944 57.953 56.100 -0.152 0.000 0.963 194 R CB -0.314 29.928 30.300 -0.096 0.000 0.858 194 R HN 0.230 nan 8.270 nan 0.000 0.435 195 T N 0.386 114.734 114.554 -0.342 0.000 2.821 195 T HA -0.069 4.290 4.350 0.015 0.000 0.267 195 T C 1.977 176.491 174.700 -0.310 0.000 1.046 195 T CA 1.367 63.276 62.100 -0.318 0.000 1.139 195 T CB -0.117 68.394 68.868 -0.596 0.000 0.871 195 T HN 0.157 nan 8.240 nan 0.000 0.454 196 S N 1.597 117.032 115.700 -0.442 0.000 2.383 196 S HA -0.070 4.409 4.470 0.015 0.000 0.229 196 S C 2.530 176.994 174.600 -0.227 0.000 1.030 196 S CA 0.979 58.955 58.200 -0.374 0.000 1.002 196 S CB -0.498 62.361 63.200 -0.570 0.000 0.829 196 S HN 0.614 nan 8.310 nan 0.000 0.467 197 A N 1.270 123.971 122.820 -0.197 0.000 2.015 197 A HA 0.040 4.369 4.320 0.015 0.000 0.219 197 A C 2.066 179.599 177.584 -0.085 0.000 1.163 197 A CA 1.312 53.276 52.037 -0.121 0.000 0.646 197 A CB -0.568 18.372 19.000 -0.099 0.000 0.806 197 A HN 0.705 nan 8.150 nan 0.000 0.448 198 I N -4.462 116.059 120.570 -0.081 0.000 3.790 198 I HA 0.272 4.451 4.170 0.015 0.000 0.305 198 I C 0.018 176.104 176.117 -0.051 0.000 1.253 198 I CA -0.144 61.128 61.300 -0.046 0.000 1.355 198 I CB 0.272 38.267 38.000 -0.008 0.000 1.137 198 I HN -0.148 nan 8.210 nan 0.000 0.435 199 V N 5.682 125.553 119.914 -0.071 0.000 2.479 199 V HA 0.218 4.347 4.120 0.015 0.000 0.281 199 V C -1.876 174.184 176.094 -0.056 0.000 1.031 199 V CA -1.113 61.149 62.300 -0.064 0.000 1.038 199 V CB 0.135 31.916 31.823 -0.071 0.000 0.981 199 V HN 0.252 nan 8.190 nan 0.000 0.478 200 P HA 0.208 nan 4.420 nan 0.000 0.271 200 P C 0.764 178.038 177.300 -0.044 0.000 1.216 200 P CA 0.802 63.876 63.100 -0.044 0.000 0.771 200 P CB 1.018 32.693 31.700 -0.041 0.000 0.864 201 G N 2.434 111.210 108.800 -0.040 0.000 2.159 201 G HA2 -0.302 3.667 3.960 0.015 0.000 0.256 201 G HA3 -0.302 3.667 3.960 0.015 0.000 0.256 201 G C 1.004 175.889 174.900 -0.026 0.000 0.977 201 G CA 0.346 45.425 45.100 -0.035 0.000 0.652 201 G HN 0.730 nan 8.290 nan 0.000 0.531 202 A N -0.110 122.688 122.820 -0.036 0.000 2.121 202 A HA 0.183 4.512 4.320 0.015 0.000 0.218 202 A C 1.960 179.529 177.584 -0.024 0.000 1.154 202 A CA 2.078 54.091 52.037 -0.041 0.000 0.679 202 A CB -0.243 18.707 19.000 -0.084 0.000 0.795 202 A HN 0.405 nan 8.150 nan 0.000 0.458 203 D N 0.302 120.691 120.400 -0.019 0.000 2.078 203 D HA -0.139 4.510 4.640 0.015 0.000 0.193 203 D C 1.833 178.145 176.300 0.019 0.000 0.990 203 D CA 1.344 55.341 54.000 -0.004 0.000 0.827 203 D CB -0.287 40.509 40.800 -0.006 0.000 0.975 203 D HN 0.391 nan 8.370 nan 0.000 0.451 204 K N 0.248 120.661 120.400 0.021 0.000 2.160 204 K HA -0.187 4.142 4.320 0.015 0.000 0.206 204 K C 1.858 178.500 176.600 0.069 0.000 1.047 204 K CA 0.967 57.282 56.287 0.046 0.000 0.930 204 K CB -0.124 32.395 32.500 0.033 0.000 0.720 204 K HN 0.018 nan 8.250 nan 0.000 0.450 205 N N 0.620 119.352 118.700 0.054 0.000 2.058 205 N HA -0.142 4.607 4.740 0.015 0.000 0.191 205 N C 1.619 177.185 175.510 0.093 0.000 1.037 205 N CA 1.294 54.390 53.050 0.075 0.000 0.848 205 N CB -0.185 38.337 38.487 0.058 0.000 1.021 205 N HN -0.111 nan 8.380 nan 0.000 0.422 206 V N 0.581 120.538 119.914 0.072 0.000 2.295 206 V HA -0.175 3.954 4.120 0.015 0.000 0.246 206 V C 2.248 178.399 176.094 0.094 0.000 1.049 206 V CA 1.803 64.154 62.300 0.086 0.000 1.024 206 V CB -0.698 31.155 31.823 0.051 0.000 0.648 206 V HN 0.302 nan 8.190 nan 0.000 0.447 207 E N 0.679 120.927 120.200 0.080 0.000 2.058 207 E HA -0.141 4.218 4.350 0.015 0.000 0.194 207 E C 2.279 178.945 176.600 0.109 0.000 0.997 207 E CA 1.553 58.003 56.400 0.083 0.000 0.801 207 E CB -0.909 28.833 29.700 0.070 0.000 0.746 207 E HN 0.549 nan 8.360 nan 0.000 0.450 208 G N 0.010 108.888 108.800 0.130 0.000 2.408 208 G HA2 -0.190 3.779 3.960 0.015 0.000 0.217 208 G HA3 -0.190 3.779 3.960 0.015 0.000 0.217 208 G C 1.657 176.673 174.900 0.194 0.000 1.150 208 G CA 0.893 46.092 45.100 0.166 0.000 0.776 208 G HN 0.401 nan 8.290 nan 0.000 0.542 209 A N 0.772 123.697 122.820 0.176 0.000 1.933 209 A HA -0.005 4.324 4.320 0.015 0.000 0.218 209 A C 2.274 179.999 177.584 0.234 0.000 1.175 209 A CA 2.185 54.343 52.037 0.202 0.000 0.628 209 A CB -0.335 18.759 19.000 0.157 0.000 0.814 209 A HN 0.286 nan 8.150 nan 0.000 0.444 210 K N -0.402 120.100 120.400 0.170 0.000 2.152 210 K HA -0.060 4.269 4.320 0.015 0.000 0.206 210 K C 1.726 178.405 176.600 0.132 0.000 1.048 210 K CA 1.288 57.660 56.287 0.141 0.000 0.933 210 K CB -0.503 32.055 32.500 0.096 0.000 0.721 210 K HN 0.297 nan 8.250 nan 0.000 0.447 211 V N 0.170 120.165 119.914 0.135 0.000 2.343 211 V HA -0.215 3.914 4.120 0.015 0.000 0.247 211 V C 1.880 178.018 176.094 0.074 0.000 1.051 211 V CA 1.719 64.065 62.300 0.076 0.000 1.036 211 V CB -0.493 31.380 31.823 0.084 0.000 0.654 211 V HN 0.247 nan 8.190 nan 0.000 0.451 212 F N 1.858 121.881 119.950 0.123 0.000 2.216 212 F HA -0.031 4.506 4.527 0.016 0.000 0.300 212 F C 2.190 178.185 175.800 0.325 0.000 1.085 212 F CA 1.426 59.604 58.000 0.297 0.000 1.326 212 F CB -0.548 38.691 39.000 0.398 0.000 1.027 212 F HN 0.171 nan 8.300 nan 0.000 0.497 213 G N 0.133 109.186 108.800 0.422 0.000 2.462 213 G HA2 -0.246 3.723 3.960 0.015 0.000 0.220 213 G HA3 -0.246 3.723 3.960 0.015 0.000 0.220 213 G C 1.732 176.765 174.900 0.222 0.000 1.121 213 G CA 0.401 45.721 45.100 0.367 0.000 0.758 213 G HN 0.302 nan 8.290 nan 0.000 0.559 214 R N -0.812 119.679 120.500 -0.014 0.000 2.237 214 R HA -0.043 4.306 4.340 0.015 0.000 0.219 214 R C 1.784 177.937 176.300 -0.244 0.000 1.080 214 R CA 0.647 56.658 56.100 -0.147 0.000 0.995 214 R CB -0.284 29.876 30.300 -0.232 0.000 0.875 214 R HN 0.488 nan 8.270 nan 0.000 0.462 215 Y N -0.607 119.582 120.300 -0.186 0.000 2.509 215 Y HA -0.027 4.532 4.550 0.014 0.000 0.293 215 Y C 0.792 176.372 175.900 -0.533 0.000 1.133 215 Y CA 0.470 58.286 58.100 -0.474 0.000 1.283 215 Y CB -0.126 37.786 38.460 -0.913 0.000 1.001 215 Y HN -0.144 nan 8.280 nan 0.000 0.555 216 F N 0.000 119.923 119.950 -0.045 0.000 2.286 216 F HA 0.000 4.537 4.527 0.016 0.000 0.279 216 F CA 0.000 57.979 58.000 -0.034 0.000 1.383 216 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574