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 3hov_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLNXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 N N 0.770 119.482 118.700 0.021 0.000 2.484 3 N HA 0.420 5.160 4.740 -0.000 0.000 0.269 3 N C -0.936 174.604 175.510 0.051 0.000 1.237 3 N CA -0.305 52.765 53.050 0.032 0.000 0.838 3 N CB 2.237 40.747 38.487 0.038 0.000 1.593 3 N HN 0.164 nan 8.380 nan 0.000 0.485 4 T N 1.103 115.691 114.554 0.058 0.000 2.802 4 T HA 0.292 4.642 4.350 -0.000 0.000 0.305 4 T C 1.491 176.257 174.700 0.109 0.000 1.053 4 T CA 0.131 62.281 62.100 0.083 0.000 1.058 4 T CB 0.570 69.490 68.868 0.086 0.000 0.988 4 T HN 0.346 nan 8.240 nan 0.000 0.539 5 L N -0.349 120.965 121.223 0.153 0.000 3.174 5 L HA 0.507 4.847 4.340 -0.000 0.000 0.283 5 L C -0.373 176.674 176.870 0.295 0.000 1.187 5 L CA -0.049 54.907 54.840 0.193 0.000 1.018 5 L CB 0.582 42.758 42.059 0.196 0.000 1.433 5 L HN 0.543 nan 8.230 nan 0.000 0.593 6 F N -0.041 119.962 119.950 0.087 0.000 2.690 6 F HA 0.524 5.051 4.527 0.000 0.000 0.311 6 F C -2.162 173.699 175.800 0.101 0.000 1.111 6 F CA -0.734 57.331 58.000 0.109 0.000 1.003 6 F CB 1.716 40.787 39.000 0.117 0.000 1.283 6 F HN -0.260 nan 8.300 nan 0.000 0.442 7 D N 3.580 123.729 120.400 -0.419 0.000 2.837 7 D HA 0.469 5.109 4.640 -0.000 0.000 0.220 7 D C -2.076 173.977 176.300 -0.412 0.000 1.236 7 D CA 0.206 54.100 54.000 -0.175 0.000 0.838 7 D CB 2.575 43.334 40.800 -0.067 0.000 1.647 7 D HN 0.716 nan 8.370 nan 0.000 0.486 8 D N 1.039 121.408 120.400 -0.050 0.000 2.972 8 D HA 0.285 4.925 4.640 -0.000 0.000 0.294 8 D C -1.567 174.824 176.300 0.152 0.000 1.211 8 D CA -0.372 53.578 54.000 -0.083 0.000 0.732 8 D CB 0.600 41.205 40.800 -0.324 0.000 1.257 8 D HN 0.321 nan 8.370 nan 0.000 0.435 9 I N 1.692 122.261 120.570 -0.002 0.000 2.465 9 I HA 0.524 4.694 4.170 -0.000 0.000 0.291 9 I C -0.549 175.595 176.117 0.045 0.000 1.014 9 I CA -0.681 60.708 61.300 0.149 0.000 1.093 9 I CB 1.245 39.285 38.000 0.066 0.000 1.267 9 I HN 0.166 nan 8.210 nan 0.000 0.431 10 F N 2.718 122.714 119.950 0.077 0.000 2.661 10 F HA 0.580 5.107 4.527 0.000 0.000 0.347 10 F C 0.019 175.852 175.800 0.056 0.000 1.086 10 F CA -0.923 57.119 58.000 0.071 0.000 1.016 10 F CB 1.156 40.205 39.000 0.081 0.000 1.368 10 F HN 0.309 nan 8.300 nan 0.000 0.505 11 Q N 0.713 120.666 119.800 0.255 0.000 2.292 11 Q HA 0.500 4.840 4.340 -0.000 0.000 0.270 11 Q C -1.630 174.448 176.000 0.131 0.000 1.024 11 Q CA -0.697 55.197 55.803 0.152 0.000 0.768 11 Q CB 1.996 30.791 28.738 0.096 0.000 1.250 11 Q HN 0.531 nan 8.270 nan 0.000 0.447 12 V N 3.736 123.711 119.914 0.101 0.000 2.484 12 V HA -0.118 4.002 4.120 -0.000 0.000 0.276 12 V C 1.419 177.549 176.094 0.060 0.000 0.976 12 V CA 1.202 63.545 62.300 0.071 0.000 1.141 12 V CB 0.191 32.043 31.823 0.049 0.000 0.975 12 V HN 0.935 nan 8.190 nan 0.000 0.466 13 S N 3.427 119.164 115.700 0.063 0.000 2.356 13 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 13 S C 0.759 175.382 174.600 0.039 0.000 1.032 13 S CA 1.595 59.825 58.200 0.051 0.000 1.005 13 S CB 0.112 63.345 63.200 0.054 0.000 0.867 13 S HN 0.919 nan 8.310 nan 0.000 0.449 14 E N -0.899 119.323 120.200 0.036 0.000 2.401 14 E HA 0.440 4.790 4.350 -0.000 0.000 0.280 14 E C -2.101 174.516 176.600 0.027 0.000 1.039 14 E CA -0.670 55.747 56.400 0.029 0.000 0.814 14 E CB 1.787 31.504 29.700 0.028 0.000 1.275 14 E HN 0.099 nan 8.360 nan 0.000 0.448 15 V N 2.365 122.292 119.914 0.023 0.000 2.540 15 V HA 0.398 4.518 4.120 -0.000 0.000 0.302 15 V C -0.916 175.196 176.094 0.030 0.000 1.035 15 V CA -0.598 61.716 62.300 0.024 0.000 0.873 15 V CB 1.695 33.525 31.823 0.011 0.000 0.992 15 V HN 0.662 nan 8.190 nan 0.000 0.428 16 D N 6.137 126.563 120.400 0.043 0.000 2.757 16 D HA 0.551 5.191 4.640 -0.000 0.000 0.249 16 D C -2.757 173.589 176.300 0.077 0.000 1.168 16 D CA -1.732 52.298 54.000 0.050 0.000 0.870 16 D CB 3.243 44.071 40.800 0.045 0.000 1.411 16 D HN 0.320 nan 8.370 nan 0.000 0.525 17 P HA 0.306 nan 4.420 nan 0.000 0.195 17 P C 0.144 177.486 177.300 0.070 0.000 1.882 17 P CA -0.474 62.693 63.100 0.111 0.000 1.111 17 P CB 0.613 32.365 31.700 0.087 0.000 1.795 18 G N 2.973 111.791 108.800 0.031 0.000 2.563 18 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.295 18 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.295 18 G C 0.583 175.343 174.900 -0.233 0.000 0.874 18 G CA -0.255 44.796 45.100 -0.081 0.000 1.642 18 G HN 0.260 nan 8.290 nan 0.000 0.483 19 R N 0.445 120.862 120.500 -0.138 0.000 3.267 19 R HA -0.178 4.162 4.340 -0.000 0.000 0.254 19 R C -1.043 175.164 176.300 -0.154 0.000 0.993 19 R CA 0.850 56.855 56.100 -0.158 0.000 0.670 19 R CB -2.547 27.616 30.300 -0.228 0.000 1.125 19 R HN 0.817 nan 8.270 nan 0.000 0.434 20 Y N -0.395 119.910 120.300 0.008 0.000 2.563 20 Y HA 0.141 4.691 4.550 -0.000 0.000 0.351 20 Y C 1.030 176.937 175.900 0.011 0.000 1.087 20 Y CA -0.984 57.123 58.100 0.011 0.000 1.272 20 Y CB 0.921 39.391 38.460 0.016 0.000 1.095 20 Y HN -0.038 nan 8.280 nan 0.000 0.620 21 N N 1.260 120.066 118.700 0.177 0.000 2.314 21 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 21 N C 0.662 176.206 175.510 0.057 0.000 1.007 21 N CA 1.598 54.703 53.050 0.090 0.000 0.883 21 N CB 0.080 38.607 38.487 0.067 0.000 0.969 21 N HN 0.551 nan 8.380 nan 0.000 0.441 22 K N -1.076 119.348 120.400 0.040 0.000 2.553 22 K HA 0.277 4.597 4.320 -0.000 0.000 0.205 22 K C -0.901 175.690 176.600 -0.015 0.000 1.168 22 K CA 0.016 56.306 56.287 0.005 0.000 1.043 22 K CB 1.818 34.309 32.500 -0.013 0.000 0.967 22 K HN -0.150 nan 8.250 nan 0.000 0.585 23 V N 1.000 120.901 119.914 -0.021 0.000 2.888 23 V HA 0.336 4.456 4.120 -0.000 0.000 0.309 23 V C -0.976 175.147 176.094 0.048 0.000 1.114 23 V CA -0.892 61.386 62.300 -0.037 0.000 0.940 23 V CB 2.236 33.943 31.823 -0.193 0.000 1.021 23 V HN 0.138 nan 8.190 nan 0.000 0.426 24 C N 3.640 122.979 119.300 0.065 0.000 2.498 24 C HA 0.626 5.086 4.460 -0.000 0.000 0.316 24 C C 0.145 175.186 174.990 0.084 0.000 1.209 24 C CA -0.857 58.215 59.018 0.090 0.000 1.518 24 C CB 1.712 29.490 27.740 0.063 0.000 2.147 24 C HN 0.975 nan 8.230 nan 0.000 0.483 25 R N 2.781 123.340 120.500 0.099 0.000 2.297 25 R HA 0.756 5.096 4.340 -0.000 0.000 0.308 25 R C -0.982 175.353 176.300 0.058 0.000 1.029 25 R CA -0.163 55.987 56.100 0.083 0.000 0.929 25 R CB 0.597 30.956 30.300 0.099 0.000 1.046 25 R HN 0.849 nan 8.270 nan 0.000 0.461 26 I N 2.263 122.857 120.570 0.039 0.000 2.846 26 I HA 0.385 4.555 4.170 -0.000 0.000 0.307 26 I C -1.146 174.979 176.117 0.014 0.000 1.053 26 I CA -0.809 60.506 61.300 0.025 0.000 1.050 26 I CB 2.208 40.217 38.000 0.015 0.000 1.239 26 I HN 0.740 nan 8.210 nan 0.000 0.439 27 E N 4.613 124.826 120.200 0.021 0.000 2.278 27 E HA 0.701 5.051 4.350 -0.000 0.000 0.272 27 E C -1.617 175.014 176.600 0.052 0.000 0.890 27 E CA -0.696 55.720 56.400 0.027 0.000 0.770 27 E CB 2.225 31.948 29.700 0.038 0.000 1.212 27 E HN 0.647 nan 8.360 nan 0.000 0.415 28 A N 1.585 124.451 122.820 0.077 0.000 2.566 28 A HA 0.914 5.234 4.320 -0.000 0.000 0.292 28 A C -1.354 176.399 177.584 0.282 0.000 1.112 28 A CA -0.481 51.651 52.037 0.159 0.000 0.707 28 A CB 1.660 20.769 19.000 0.181 0.000 1.302 28 A HN 0.581 nan 8.150 nan 0.000 0.409 29 A N 0.116 123.089 122.820 0.255 0.000 2.311 29 A HA 0.779 5.099 4.320 -0.000 0.000 0.334 29 A C 0.431 178.091 177.584 0.127 0.000 1.139 29 A CA 0.061 52.230 52.037 0.220 0.000 0.830 29 A CB 0.895 19.960 19.000 0.108 0.000 1.234 29 A HN 1.805 nan 8.150 nan 0.000 0.483 30 S N -0.167 115.483 115.700 -0.084 0.000 2.564 30 S HA 0.287 4.757 4.470 -0.000 0.000 0.278 30 S C 0.457 174.928 174.600 -0.215 0.000 1.333 30 S CA 0.024 57.970 58.200 -0.424 0.000 1.048 30 S CB 0.096 63.038 63.200 -0.430 0.000 0.900 30 S HN 0.638 nan 8.310 nan 0.000 0.505 31 T N 5.275 119.691 114.554 -0.230 0.000 3.341 31 T HA 0.330 4.680 4.350 -0.000 0.000 0.234 31 T C 0.254 174.868 174.700 -0.143 0.000 0.890 31 T CA -0.252 61.772 62.100 -0.127 0.000 0.952 31 T CB -0.462 68.356 68.868 -0.084 0.000 1.146 31 T HN 0.738 nan 8.240 nan 0.000 0.591 32 T N -0.291 114.168 114.554 -0.158 0.000 3.062 32 T HA 0.098 4.448 4.350 -0.000 0.000 0.112 32 T C -0.746 173.879 174.700 -0.125 0.000 0.674 32 T CA -0.782 61.225 62.100 -0.155 0.000 0.765 32 T CB 0.089 68.825 68.868 -0.219 0.000 1.660 32 T HN 0.069 nan 8.240 nan 0.000 0.277 33 Q N 2.741 122.455 119.800 -0.144 0.000 2.274 33 Q HA 0.170 4.510 4.340 -0.000 0.000 0.280 33 Q C -0.297 175.697 176.000 -0.010 0.000 1.047 33 Q CA 0.539 56.310 55.803 -0.054 0.000 0.907 33 Q CB 0.181 28.929 28.738 0.017 0.000 1.171 33 Q HN 0.345 nan 8.270 nan 0.000 0.381 34 D N 3.099 123.505 120.400 0.011 0.000 2.538 34 D HA 0.004 4.644 4.640 -0.000 0.000 0.234 34 D C 0.177 176.507 176.300 0.049 0.000 1.191 34 D CA 0.323 54.336 54.000 0.021 0.000 0.828 34 D CB 0.540 41.348 40.800 0.013 0.000 0.981 34 D HN 0.607 nan 8.370 nan 0.000 0.490 35 Q N -0.765 119.084 119.800 0.081 0.000 2.477 35 Q HA 0.109 4.449 4.340 -0.000 0.000 0.252 35 Q C 0.937 177.008 176.000 0.119 0.000 0.869 35 Q CA 0.002 55.862 55.803 0.096 0.000 0.969 35 Q CB 0.704 29.516 28.738 0.124 0.000 1.144 35 Q HN 0.091 nan 8.270 nan 0.000 0.577 36 C N 3.893 123.297 119.300 0.173 0.000 2.663 36 C HA 0.180 4.640 4.460 -0.000 0.000 0.379 36 C C 0.058 175.197 174.990 0.247 0.000 1.255 36 C CA -0.155 59.007 59.018 0.239 0.000 1.503 36 C CB -1.468 26.443 27.740 0.285 0.000 2.187 36 C HN 0.175 nan 8.230 nan 0.000 0.580 37 K N 3.826 124.352 120.400 0.210 0.000 2.139 37 K HA 0.804 5.124 4.320 -0.000 0.000 0.243 37 K C -0.916 175.803 176.600 0.200 0.000 0.983 37 K CA -0.759 55.644 56.287 0.193 0.000 0.890 37 K CB 1.496 34.051 32.500 0.092 0.000 1.090 37 K HN 0.439 nan 8.250 nan 0.000 0.445 38 L N 0.127 121.428 121.223 0.129 0.000 2.482 38 L HA 0.415 4.755 4.340 -0.000 0.000 0.263 38 L C -1.634 175.209 176.870 -0.045 0.000 0.957 38 L CA 0.072 54.889 54.840 -0.038 0.000 0.836 38 L CB 2.571 44.444 42.059 -0.310 0.000 1.324 38 L HN 0.652 nan 8.230 nan 0.000 0.406 39 T N 5.071 119.588 114.554 -0.061 0.000 2.879 39 T HA 0.775 5.125 4.350 -0.000 0.000 0.290 39 T C -1.539 173.150 174.700 -0.018 0.000 0.993 39 T CA -0.335 61.757 62.100 -0.014 0.000 0.975 39 T CB 1.451 70.337 68.868 0.030 0.000 0.981 39 T HN 0.577 nan 8.240 nan 0.000 0.439 40 L N 2.487 123.705 121.223 -0.008 0.000 2.513 40 L HA 0.514 4.854 4.340 -0.000 0.000 0.261 40 L C -1.629 175.264 176.870 0.037 0.000 0.945 40 L CA -0.445 54.402 54.840 0.011 0.000 0.848 40 L CB 2.068 44.080 42.059 -0.078 0.000 1.334 40 L HN 0.512 nan 8.230 nan 0.000 0.407 41 D N 4.908 125.361 120.400 0.088 0.000 2.302 41 D HA 0.547 5.187 4.640 -0.000 0.000 0.248 41 D C -0.514 175.835 176.300 0.082 0.000 1.094 41 D CA 0.394 54.448 54.000 0.089 0.000 0.897 41 D CB 1.923 42.788 40.800 0.107 0.000 1.200 41 D HN 0.435 nan 8.370 nan 0.000 0.429 42 I N 1.652 122.283 120.570 0.101 0.000 2.722 42 I HA 0.053 4.223 4.170 -0.000 0.000 0.295 42 I C -0.035 176.211 176.117 0.215 0.000 1.161 42 I CA -0.848 60.573 61.300 0.201 0.000 1.032 42 I CB 2.377 40.488 38.000 0.186 0.000 1.244 42 I HN 0.126 nan 8.210 nan 0.000 0.421 43 N N 5.373 124.247 118.700 0.291 0.000 2.466 43 N HA 0.059 4.799 4.740 -0.000 0.000 0.263 43 N C 0.311 175.901 175.510 0.134 0.000 1.178 43 N CA 0.084 53.200 53.050 0.111 0.000 0.983 43 N CB 0.877 39.355 38.487 -0.016 0.000 1.331 43 N HN 0.398 nan 8.380 nan 0.000 0.500 44 V N 2.611 122.579 119.914 0.090 0.000 3.564 44 V HA -0.018 4.102 4.120 -0.000 0.000 0.283 44 V C 1.708 177.809 176.094 0.012 0.000 1.227 44 V CA 0.712 63.038 62.300 0.044 0.000 1.217 44 V CB -0.938 30.895 31.823 0.015 0.000 0.994 44 V HN 0.655 nan 8.190 nan 0.000 0.446 45 E N 0.029 120.239 120.200 0.017 0.000 2.332 45 E HA 0.167 4.517 4.350 -0.000 0.000 0.202 45 E C 1.492 178.095 176.600 0.005 0.000 0.877 45 E CA 0.017 56.418 56.400 0.002 0.000 0.979 45 E CB 0.385 30.081 29.700 -0.007 0.000 0.969 45 E HN 0.578 nan 8.360 nan 0.000 0.495 46 L N 0.955 122.177 121.223 -0.002 0.000 2.741 46 L HA 0.317 4.657 4.340 -0.000 0.000 0.237 46 L C -0.586 176.344 176.870 0.099 0.000 1.178 46 L CA -0.199 54.632 54.840 -0.015 0.000 0.973 46 L CB 0.481 42.466 42.059 -0.124 0.000 1.255 46 L HN 0.082 nan 8.230 nan 0.000 0.498 47 F N 0.518 120.454 119.950 -0.023 0.000 3.675 47 F HA 0.274 4.801 4.527 -0.000 0.000 0.354 47 F C -3.028 172.830 175.800 0.098 0.000 0.954 47 F CA -1.495 56.547 58.000 0.070 0.000 1.599 47 F CB 0.439 39.566 39.000 0.212 0.000 1.991 47 F HN -0.175 nan 8.300 nan 0.000 0.862 48 P HA 0.505 nan 4.420 nan 0.000 0.272 48 P C -1.210 175.728 177.300 -0.604 0.000 1.230 48 P CA -0.211 62.679 63.100 -0.349 0.000 0.788 48 P CB 1.397 32.979 31.700 -0.198 0.000 0.949 49 V N 1.007 120.721 119.914 -0.333 0.000 2.624 49 V HA 0.538 4.658 4.120 -0.000 0.000 0.294 49 V C -0.339 175.685 176.094 -0.117 0.000 1.077 49 V CA -0.701 61.437 62.300 -0.270 0.000 0.905 49 V CB 1.549 33.243 31.823 -0.215 0.000 1.025 49 V HN 0.693 nan 8.190 nan 0.000 0.440 50 A N 3.590 126.358 122.820 -0.087 0.000 2.312 50 A HA 0.949 5.269 4.320 -0.000 0.000 0.328 50 A C 0.571 178.145 177.584 -0.016 0.000 1.158 50 A CA 0.057 52.069 52.037 -0.041 0.000 0.821 50 A CB 1.285 20.264 19.000 -0.034 0.000 1.170 50 A HN 1.678 nan 8.150 nan 0.000 0.490 51 A N 1.648 124.467 122.820 -0.002 0.000 2.586 51 A HA 0.412 4.732 4.320 -0.000 0.000 0.231 51 A C 0.319 177.913 177.584 0.018 0.000 1.055 51 A CA 0.548 52.592 52.037 0.013 0.000 0.756 51 A CB -0.232 18.777 19.000 0.015 0.000 0.988 51 A HN 1.309 nan 8.150 nan 0.000 0.509 52 Q N 0.626 120.444 119.800 0.030 0.000 2.373 52 Q HA -0.106 4.234 4.340 -0.000 0.000 0.333 52 Q C -1.055 174.968 176.000 0.038 0.000 1.359 52 Q CA 1.107 56.931 55.803 0.035 0.000 0.830 52 Q CB -1.246 27.507 28.738 0.026 0.000 1.044 52 Q HN 0.913 nan 8.270 nan 0.000 0.328 53 D N 0.004 120.438 120.400 0.056 0.000 2.602 53 D HA 0.321 4.961 4.640 -0.000 0.000 0.236 53 D C -0.536 175.819 176.300 0.091 0.000 1.209 53 D CA -0.212 53.828 54.000 0.065 0.000 0.831 53 D CB 1.562 42.400 40.800 0.062 0.000 1.478 53 D HN 0.229 nan 8.370 nan 0.000 0.438 54 S N 1.221 116.978 115.700 0.094 0.000 2.466 54 S HA 0.593 5.063 4.470 -0.000 0.000 0.313 54 S C -0.257 174.426 174.600 0.138 0.000 1.078 54 S CA -0.697 57.568 58.200 0.107 0.000 1.115 54 S CB 0.118 63.364 63.200 0.076 0.000 1.006 54 S HN 0.283 nan 8.310 nan 0.000 0.487 55 L N 2.848 124.177 121.223 0.177 0.000 2.334 55 L HA 0.533 4.873 4.340 -0.000 0.000 0.276 55 L C -0.017 176.987 176.870 0.224 0.000 1.014 55 L CA -0.560 54.394 54.840 0.190 0.000 0.815 55 L CB 2.190 44.355 42.059 0.177 0.000 1.268 55 L HN 0.542 nan 8.230 nan 0.000 0.428 56 T N 2.215 116.888 114.554 0.198 0.000 2.753 56 T HA 0.427 4.777 4.350 -0.000 0.000 0.297 56 T C -0.079 174.770 174.700 0.248 0.000 0.981 56 T CA -0.417 61.825 62.100 0.236 0.000 0.956 56 T CB 1.164 70.150 68.868 0.195 0.000 0.936 56 T HN 0.141 nan 8.240 nan 0.000 0.463 57 V N 4.077 124.174 119.914 0.306 0.000 2.617 57 V HA 0.690 4.810 4.120 -0.000 0.000 0.298 57 V C 0.478 176.748 176.094 0.293 0.000 1.048 57 V CA -0.405 62.022 62.300 0.213 0.000 0.964 57 V CB 1.790 33.730 31.823 0.196 0.000 1.004 57 V HN 1.023 nan 8.190 nan 0.000 0.466 58 T N 3.310 117.933 114.554 0.116 0.000 2.681 58 T HA 0.718 5.068 4.350 -0.000 0.000 0.296 58 T C -0.119 174.607 174.700 0.043 0.000 1.157 58 T CA -0.347 61.841 62.100 0.147 0.000 1.025 58 T CB 1.970 70.851 68.868 0.021 0.000 1.441 58 T HN 0.399 nan 8.240 nan 0.000 0.504 59 I N -0.419 120.192 120.570 0.069 0.000 1.951 59 I HA 0.618 4.788 4.170 -0.000 0.000 0.281 59 I C -0.645 175.514 176.117 0.070 0.000 0.388 59 I CA -0.533 60.785 61.300 0.030 0.000 3.305 59 I CB 0.218 38.242 38.000 0.040 0.000 1.543 59 I HN 0.965 nan 8.210 nan 0.000 0.547 60 A N 1.028 123.917 122.820 0.114 0.000 2.436 60 A HA -0.083 4.237 4.320 -0.000 0.000 0.686 60 A C 0.003 177.680 177.584 0.154 0.000 0.139 60 A CA 0.221 52.324 52.037 0.109 0.000 0.025 60 A CB -1.327 17.704 19.000 0.052 0.000 3.974 60 A HN 0.840 nan 8.150 nan 0.000 0.548 61 S N 0.694 116.476 115.700 0.137 0.000 2.835 61 S HA 0.689 5.159 4.470 -0.000 0.000 0.194 61 S C 0.030 174.668 174.600 0.064 0.000 1.364 61 S CA 0.556 58.868 58.200 0.186 0.000 1.167 61 S CB 0.063 63.374 63.200 0.184 0.000 1.223 61 S HN 2.450 nan 8.310 nan 0.000 0.512 62 S N 0.678 116.283 115.700 -0.158 0.000 2.606 62 S HA 0.365 4.835 4.470 -0.000 0.000 0.274 62 S C -1.665 172.597 174.600 -0.563 0.000 1.092 62 S CA -0.748 57.239 58.200 -0.354 0.000 1.013 62 S CB -0.429 62.689 63.200 -0.135 0.000 1.223 62 S HN 0.510 nan 8.310 nan 0.000 0.464 63 L N 2.244 123.231 121.223 -0.393 0.000 3.449 63 L HA 0.411 4.751 4.340 -0.000 0.000 0.347 63 L C -0.388 176.393 176.870 -0.148 0.000 1.333 63 L CA -0.504 54.155 54.840 -0.302 0.000 0.905 63 L CB 0.285 42.120 42.059 -0.374 0.000 1.348 63 L HN 0.590 nan 8.230 nan 0.000 0.611 77 R N -1.070 119.527 120.500 0.162 0.000 3.469 77 R HA 0.481 4.821 4.340 -0.000 0.000 0.266 77 R C -1.162 175.233 176.300 0.159 0.000 0.896 77 R CA -0.060 56.119 56.100 0.131 0.000 0.778 77 R CB -0.162 30.193 30.300 0.092 0.000 1.659 77 R HN 1.055 nan 8.270 nan 0.000 0.457 78 S N 0.508 116.286 115.700 0.130 0.000 2.702 78 S HA -0.056 4.414 4.470 -0.000 0.000 0.314 78 S C -0.526 174.198 174.600 0.208 0.000 1.244 78 S CA 0.257 58.550 58.200 0.156 0.000 1.058 78 S CB 0.002 63.265 63.200 0.105 0.000 0.783 78 S HN 0.357 nan 8.310 nan 0.000 0.503 79 W N 6.133 127.468 121.300 0.060 0.000 2.170 79 W HA 0.398 5.058 4.660 -0.000 0.000 0.336 79 W C 0.412 176.957 176.519 0.043 0.000 1.283 79 W CA -0.569 56.813 57.345 0.061 0.000 1.224 79 W CB 0.475 29.978 29.460 0.071 0.000 1.132 79 W HN 0.626 nan 8.180 nan 0.000 0.571 80 R N 5.005 125.058 120.500 -0.744 0.000 2.778 80 R HA 0.435 4.775 4.340 -0.000 0.000 0.277 80 R C -2.056 173.403 176.300 -1.402 0.000 0.977 80 R CA -1.745 53.908 56.100 -0.744 0.000 0.950 80 R CB 1.266 31.314 30.300 -0.422 0.000 1.165 80 R HN 0.262 nan 8.270 nan 0.000 0.474 81 P HA 0.036 nan 4.420 nan 0.000 0.306 81 P C -1.814 175.216 177.300 -0.450 0.000 1.301 81 P CA -0.646 62.089 63.100 -0.608 0.000 0.744 81 P CB -0.144 31.431 31.700 -0.209 0.000 1.400 82 P HA -0.241 nan 4.420 nan 0.000 0.197 82 P C 0.983 178.200 177.300 -0.138 0.000 1.076 82 P CA 1.223 64.245 63.100 -0.129 0.000 0.876 82 P CB -0.306 31.365 31.700 -0.049 0.000 0.705 83 Q N -1.682 118.063 119.800 -0.092 0.000 2.152 83 Q HA -0.290 4.050 4.340 -0.000 0.000 0.151 83 Q C 1.132 177.090 176.000 -0.070 0.000 0.711 83 Q CA 1.361 57.116 55.803 -0.079 0.000 1.423 83 Q CB -2.056 26.622 28.738 -0.101 0.000 1.466 83 Q HN 0.369 nan 8.270 nan 0.000 0.901 84 A N 0.222 122.995 122.820 -0.079 0.000 2.265 84 A HA 0.358 4.678 4.320 -0.000 0.000 0.213 84 A C 1.709 179.270 177.584 -0.039 0.000 1.255 84 A CA 1.124 53.124 52.037 -0.062 0.000 0.862 84 A CB -0.713 18.244 19.000 -0.070 0.000 0.852 84 A HN 0.700 nan 8.150 nan 0.000 0.484 85 G N -0.098 108.682 108.800 -0.034 0.000 2.545 85 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.222 85 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.222 85 G C 0.423 175.311 174.900 -0.020 0.000 1.126 85 G CA 1.314 46.401 45.100 -0.022 0.000 0.754 85 G HN 0.536 nan 8.290 nan 0.000 0.583 86 D N -1.178 119.207 120.400 -0.024 0.000 2.378 86 D HA 0.553 5.193 4.640 -0.000 0.000 0.265 86 D C 0.061 176.345 176.300 -0.027 0.000 1.229 86 D CA -0.426 53.561 54.000 -0.022 0.000 0.914 86 D CB 0.562 41.351 40.800 -0.019 0.000 1.140 86 D HN 0.122 nan 8.370 nan 0.000 0.516 87 R N 0.675 121.158 120.500 -0.028 0.000 2.766 87 R HA 0.515 4.855 4.340 -0.000 0.000 0.270 87 R C -0.427 175.855 176.300 -0.030 0.000 1.035 87 R CA -0.844 55.236 56.100 -0.034 0.000 0.911 87 R CB 1.463 31.736 30.300 -0.046 0.000 1.243 87 R HN 0.211 nan 8.270 nan 0.000 0.460 88 S N 0.920 116.600 115.700 -0.034 0.000 2.569 88 S HA 0.240 4.710 4.470 -0.000 0.000 0.274 88 S C -0.516 174.065 174.600 -0.032 0.000 1.353 88 S CA -0.039 58.142 58.200 -0.033 0.000 1.023 88 S CB 0.090 63.266 63.200 -0.041 0.000 0.876 88 S HN 0.367 nan 8.310 nan 0.000 0.540 89 L N -1.653 119.554 121.223 -0.026 0.000 2.635 89 L HA 0.535 4.875 4.340 -0.000 0.000 0.251 89 L C 0.241 177.113 176.870 0.005 0.000 1.056 89 L CA -0.608 54.224 54.840 -0.015 0.000 0.936 89 L CB -0.009 42.048 42.059 -0.002 0.000 1.162 89 L HN 0.563 nan 8.230 nan 0.000 0.481 90 A N 0.384 123.199 122.820 -0.009 0.000 2.247 90 A HA -0.034 4.286 4.320 -0.000 0.000 0.205 90 A C 1.531 179.199 177.584 0.140 0.000 1.261 90 A CA 0.914 52.977 52.037 0.043 0.000 0.853 90 A CB -0.648 18.341 19.000 -0.018 0.000 0.793 90 A HN 0.880 nan 8.150 nan 0.000 0.487 91 D N -0.023 120.437 120.400 0.100 0.000 2.407 91 D HA -0.120 4.520 4.640 -0.000 0.000 0.234 91 D C -0.352 176.058 176.300 0.183 0.000 1.029 91 D CA 0.337 54.419 54.000 0.137 0.000 0.937 91 D CB -0.501 40.340 40.800 0.069 0.000 0.882 91 D HN 0.291 nan 8.370 nan 0.000 0.531 92 D N 0.247 120.744 120.400 0.162 0.000 2.813 92 D HA 0.000 4.640 4.640 -0.000 0.000 0.248 92 D C -0.449 175.649 176.300 -0.337 0.000 1.254 92 D CA 0.418 54.367 54.000 -0.086 0.000 0.921 92 D CB -0.473 40.203 40.800 -0.206 0.000 1.118 92 D HN 0.364 nan 8.370 nan 0.000 0.450 93 Y N -1.014 119.269 120.300 -0.027 0.000 2.889 93 Y HA 0.244 4.794 4.550 -0.000 0.000 0.317 93 Y C 0.562 176.427 175.900 -0.058 0.000 1.414 93 Y CA -1.266 56.806 58.100 -0.047 0.000 1.091 93 Y CB 0.944 39.366 38.460 -0.063 0.000 1.358 93 Y HN -0.258 nan 8.280 nan 0.000 0.487 94 D N 0.048 120.491 120.400 0.073 0.000 2.623 94 D HA 0.140 4.780 4.640 -0.000 0.000 0.252 94 D C -1.334 174.882 176.300 -0.141 0.000 1.294 94 D CA 0.363 54.340 54.000 -0.037 0.000 0.824 94 D CB 0.912 41.690 40.800 -0.037 0.000 1.070 94 D HN 0.530 nan 8.370 nan 0.000 0.487 95 Y N 0.164 120.307 120.300 -0.261 0.000 2.165 95 Y HA 0.159 4.709 4.550 -0.000 0.000 0.314 95 Y C -2.309 173.442 175.900 -0.248 0.000 1.336 95 Y CA -0.773 57.145 58.100 -0.302 0.000 1.425 95 Y CB 0.600 38.707 38.460 -0.588 0.000 1.294 95 Y HN -0.261 nan 8.280 nan 0.000 0.394 96 V N 7.687 127.727 119.914 0.209 0.000 2.482 96 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 96 V C -0.202 175.938 176.094 0.076 0.000 1.026 96 V CA -0.393 61.949 62.300 0.068 0.000 0.856 96 V CB 1.647 33.486 31.823 0.027 0.000 1.001 96 V HN 0.786 nan 8.190 nan 0.000 0.424 97 M N 3.721 123.289 119.600 -0.052 0.000 2.649 97 M HA 0.646 5.126 4.480 -0.000 0.000 0.294 97 M C -1.301 174.970 176.300 -0.049 0.000 1.206 97 M CA -0.832 54.386 55.300 -0.137 0.000 0.928 97 M CB 2.028 34.306 32.600 -0.536 0.000 1.571 97 M HN 0.634 nan 8.290 nan 0.000 0.501 98 Y N -0.296 119.964 120.300 -0.065 0.000 2.433 98 Y HA 0.703 5.253 4.550 -0.000 0.000 0.337 98 Y C -0.752 175.369 175.900 0.368 0.000 1.026 98 Y CA -0.947 57.138 58.100 -0.025 0.000 1.037 98 Y CB 1.573 39.838 38.460 -0.325 0.000 1.245 98 Y HN 0.704 nan 8.280 nan 0.000 0.443 99 G N 2.044 111.071 108.800 0.378 0.000 2.772 99 G HA2 0.600 4.560 3.960 -0.000 0.000 0.284 99 G HA3 0.600 4.560 3.960 -0.000 0.000 0.284 99 G C -1.495 173.314 174.900 -0.151 0.000 1.217 99 G CA -0.721 44.349 45.100 -0.049 0.000 0.831 99 G HN 0.550 nan 8.290 nan 0.000 0.523 100 T N -0.209 114.261 114.554 -0.140 0.000 2.896 100 T HA 0.682 5.032 4.350 -0.000 0.000 0.297 100 T C -0.471 174.181 174.700 -0.080 0.000 1.108 100 T CA 0.155 62.236 62.100 -0.031 0.000 1.004 100 T CB 1.764 70.585 68.868 -0.078 0.000 1.159 100 T HN 1.145 nan 8.240 nan 0.000 0.499 101 A N 1.392 124.070 122.820 -0.237 0.000 2.260 101 A HA 0.626 4.946 4.320 -0.000 0.000 0.308 101 A C 0.194 177.720 177.584 -0.098 0.000 1.254 101 A CA -0.558 51.084 52.037 -0.659 0.000 0.874 101 A CB -0.067 18.470 19.000 -0.772 0.000 1.153 101 A HN 1.032 nan 8.150 nan 0.000 0.527 102 Y N 1.594 121.783 120.300 -0.185 0.000 2.506 102 Y HA 0.471 5.021 4.550 0.000 0.000 0.287 102 Y C 0.753 176.698 175.900 0.075 0.000 1.147 102 Y CA 0.039 58.108 58.100 -0.052 0.000 1.241 102 Y CB 0.204 38.610 38.460 -0.091 0.000 1.279 102 Y HN 0.426 nan 8.280 nan 0.000 0.527 103 K N 0.353 120.729 120.400 -0.041 0.000 2.371 103 K HA 0.378 4.698 4.320 -0.000 0.000 0.251 103 K C -2.141 174.525 176.600 0.109 0.000 0.934 103 K CA -0.989 55.410 56.287 0.188 0.000 0.798 103 K CB 1.418 34.046 32.500 0.214 0.000 1.204 103 K HN 0.046 nan 8.250 nan 0.000 0.427 104 F N 2.552 122.477 119.950 -0.042 0.000 2.334 104 F HA 0.240 4.767 4.527 -0.000 0.000 0.343 104 F C 0.452 176.223 175.800 -0.049 0.000 1.136 104 F CA -0.677 57.269 58.000 -0.090 0.000 1.237 104 F CB 0.822 39.772 39.000 -0.082 0.000 1.525 104 F HN 0.515 nan 8.300 nan 0.000 0.528 105 E N 1.583 121.789 120.200 0.011 0.000 2.383 105 E HA 0.099 4.449 4.350 -0.000 0.000 0.264 105 E C -0.368 176.225 176.600 -0.012 0.000 1.050 105 E CA -0.101 56.323 56.400 0.039 0.000 0.896 105 E CB 0.709 30.457 29.700 0.079 0.000 0.982 105 E HN 0.446 nan 8.360 nan 0.000 0.424 106 E N 3.286 123.495 120.200 0.015 0.000 2.267 106 E HA 0.129 4.479 4.350 -0.000 0.000 0.241 106 E C -0.455 176.143 176.600 -0.004 0.000 0.950 106 E CA -0.332 56.069 56.400 0.001 0.000 0.776 106 E CB 1.242 30.952 29.700 0.016 0.000 1.207 106 E HN 0.332 nan 8.360 nan 0.000 0.436 107 V N 2.906 122.806 119.914 -0.023 0.000 3.199 107 V HA -0.150 3.970 4.120 -0.000 0.000 0.327 107 V C 0.512 176.602 176.094 -0.007 0.000 1.237 107 V CA 0.487 62.778 62.300 -0.015 0.000 1.415 107 V CB -2.596 29.209 31.823 -0.030 0.000 1.084 107 V HN 0.832 nan 8.190 nan 0.000 0.416 108 S N -0.630 115.069 115.700 -0.001 0.000 3.457 108 S HA -0.343 4.127 4.470 -0.000 0.000 0.661 108 S C 0.766 175.366 174.600 0.000 0.000 2.434 108 S CA 0.964 59.166 58.200 0.003 0.000 2.585 108 S CB -0.492 62.712 63.200 0.006 0.000 0.323 108 S HN 0.949 nan 8.310 nan 0.000 1.673 109 K N 0.027 120.429 120.400 0.003 0.000 5.342 109 K HA -0.343 3.977 4.320 -0.000 0.000 0.263 109 K C -0.210 176.391 176.600 0.002 0.000 0.748 109 K CA 2.348 58.637 56.287 0.004 0.000 0.857 109 K CB -1.840 30.663 32.500 0.005 0.000 0.775 109 K HN 1.350 nan 8.250 nan 0.000 0.820 110 D N -0.062 120.337 120.400 -0.002 0.000 2.936 110 D HA 0.179 4.819 4.640 -0.000 0.000 0.297 110 D C -0.561 175.723 176.300 -0.026 0.000 1.677 110 D CA -0.169 53.827 54.000 -0.008 0.000 0.821 110 D CB -0.573 40.229 40.800 0.003 0.000 1.358 110 D HN 0.261 nan 8.370 nan 0.000 0.448 111 L N 1.325 122.531 121.223 -0.028 0.000 2.272 111 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 111 L C -0.504 176.326 176.870 -0.066 0.000 1.045 111 L CA -0.908 53.904 54.840 -0.047 0.000 0.842 111 L CB 1.130 43.174 42.059 -0.026 0.000 1.224 111 L HN 0.040 nan 8.230 nan 0.000 0.430 112 I N 3.350 123.860 120.570 -0.099 0.000 2.488 112 I HA 0.664 4.834 4.170 -0.000 0.000 0.299 112 I C -0.055 175.955 176.117 -0.179 0.000 0.984 112 I CA -0.035 61.198 61.300 -0.111 0.000 1.250 112 I CB 1.687 39.635 38.000 -0.087 0.000 1.389 112 I HN 0.544 nan 8.210 nan 0.000 0.488 113 A N 6.788 129.459 122.820 -0.247 0.000 2.374 113 A HA 0.739 5.059 4.320 -0.000 0.000 0.305 113 A C -1.215 175.985 177.584 -0.640 0.000 1.053 113 A CA -0.504 51.289 52.037 -0.407 0.000 0.726 113 A CB 1.334 20.080 19.000 -0.422 0.000 1.229 113 A HN 0.825 nan 8.150 nan 0.000 0.431 114 V N -0.273 119.204 119.914 -0.728 0.000 2.715 114 V HA 0.791 4.911 4.120 -0.000 0.000 0.310 114 V C -1.102 174.465 176.094 -0.879 0.000 1.054 114 V CA -0.934 60.792 62.300 -0.957 0.000 0.928 114 V CB 1.022 32.262 31.823 -0.972 0.000 1.007 114 V HN 0.711 nan 8.190 nan 0.000 0.437 115 Y N 2.540 122.388 120.300 -0.752 0.000 2.352 115 Y HA 0.733 5.283 4.550 0.000 0.000 0.339 115 Y C -0.707 174.610 175.900 -0.972 0.000 0.992 115 Y CA -0.457 57.156 58.100 -0.812 0.000 1.100 115 Y CB 2.023 39.787 38.460 -1.160 0.000 1.192 115 Y HN 0.674 nan 8.280 nan 0.000 0.458 116 Y N 0.913 120.970 120.300 -0.404 0.000 2.425 116 Y HA 0.480 5.030 4.550 -0.000 0.000 0.344 116 Y C -0.208 175.481 175.900 -0.352 0.000 0.969 116 Y CA -0.798 57.069 58.100 -0.389 0.000 1.052 116 Y CB 2.483 40.663 38.460 -0.468 0.000 1.215 116 Y HN 0.470 nan 8.280 nan 0.000 0.451 117 S N 3.479 119.069 115.700 -0.183 0.000 2.519 117 S HA 0.589 5.059 4.470 -0.000 0.000 0.309 117 S C -1.399 172.900 174.600 -0.501 0.000 1.100 117 S CA -0.529 57.535 58.200 -0.225 0.000 1.059 117 S CB 0.077 63.236 63.200 -0.068 0.000 1.008 117 S HN 0.485 nan 8.310 nan 0.000 0.478 118 F N 3.451 123.439 119.950 0.062 0.000 2.344 118 F HA 0.412 4.939 4.527 -0.000 0.000 0.344 118 F C 1.500 177.282 175.800 -0.030 0.000 1.140 118 F CA -0.443 57.560 58.000 0.005 0.000 1.256 118 F CB 0.660 39.678 39.000 0.030 0.000 1.573 118 F HN 0.904 nan 8.300 nan 0.000 0.547 119 G N 1.197 110.001 108.800 0.006 0.000 2.395 119 G HA2 0.005 3.965 3.960 -0.000 0.000 0.300 119 G HA3 0.005 3.965 3.960 -0.000 0.000 0.300 119 G C 1.018 175.909 174.900 -0.015 0.000 0.998 119 G CA 0.660 45.743 45.100 -0.028 0.000 1.046 119 G HN 1.361 nan 8.290 nan 0.000 0.513 120 G N -1.423 107.365 108.800 -0.019 0.000 2.799 120 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.200 120 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.200 120 G C 0.464 175.379 174.900 0.025 0.000 1.206 120 G CA -0.170 44.920 45.100 -0.016 0.000 0.827 120 G HN 1.138 nan 8.290 nan 0.000 0.511 121 L N 2.960 124.237 121.223 0.090 0.000 2.418 121 L HA 0.496 4.836 4.340 -0.000 0.000 0.274 121 L C 0.868 177.861 176.870 0.205 0.000 1.135 121 L CA -0.246 54.691 54.840 0.160 0.000 0.870 121 L CB 0.613 42.814 42.059 0.236 0.000 1.154 121 L HN 0.242 nan 8.230 nan 0.000 0.462 122 L N 4.117 125.437 121.223 0.161 0.000 2.440 122 L HA 0.699 5.039 4.340 -0.000 0.000 0.262 122 L C -0.045 176.938 176.870 0.187 0.000 1.072 122 L CA -0.635 54.300 54.840 0.159 0.000 0.798 122 L CB 1.350 43.506 42.059 0.162 0.000 1.307 122 L HN 0.629 nan 8.230 nan 0.000 0.475 123 M N 0.932 120.626 119.600 0.157 0.000 2.449 123 M HA 0.360 4.840 4.480 -0.000 0.000 0.291 123 M C -2.044 174.304 176.300 0.079 0.000 1.148 123 M CA -0.504 54.873 55.300 0.129 0.000 0.925 123 M CB 2.515 35.230 32.600 0.192 0.000 1.767 123 M HN 0.654 nan 8.290 nan 0.000 0.503 124 R N 3.413 123.916 120.500 0.006 0.000 2.575 124 R HA 0.784 5.124 4.340 -0.000 0.000 0.293 124 R C -2.371 173.818 176.300 -0.185 0.000 0.983 124 R CA -0.597 55.423 56.100 -0.133 0.000 0.887 124 R CB 2.135 32.409 30.300 -0.044 0.000 1.184 124 R HN 0.726 nan 8.270 nan 0.000 0.445 125 L N 1.965 123.019 121.223 -0.282 0.000 2.323 125 L HA 0.590 4.930 4.340 -0.000 0.000 0.265 125 L C -0.847 175.901 176.870 -0.204 0.000 1.012 125 L CA -0.266 54.443 54.840 -0.219 0.000 0.820 125 L CB 2.180 44.065 42.059 -0.290 0.000 1.334 125 L HN 0.739 nan 8.230 nan 0.000 0.427 126 E N 0.605 120.760 120.200 -0.074 0.000 2.456 126 E HA 0.749 5.099 4.350 -0.000 0.000 0.276 126 E C -0.731 175.862 176.600 -0.013 0.000 0.981 126 E CA -0.272 56.087 56.400 -0.067 0.000 0.814 126 E CB 2.384 32.066 29.700 -0.030 0.000 1.382 126 E HN 0.832 nan 8.360 nan 0.000 0.459 127 G N 1.242 109.990 108.800 -0.086 0.000 2.130 127 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.151 127 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.151 127 G C -0.680 173.965 174.900 -0.425 0.000 1.173 127 G CA -0.068 44.920 45.100 -0.187 0.000 1.278 127 G HN 0.653 nan 8.290 nan 0.000 0.479 128 N N -1.067 117.036 118.700 -0.995 0.000 3.902 128 N HA -0.007 4.733 4.740 -0.000 0.000 0.106 128 N C -0.091 175.092 175.510 -0.545 0.000 0.830 128 N CA 0.735 53.428 53.050 -0.595 0.000 3.172 128 N CB -0.748 37.598 38.487 -0.235 0.000 1.273 128 N HN 0.798 nan 8.380 nan 0.000 0.808 129 Y N -1.388 118.962 120.300 0.082 0.000 2.459 129 Y HA 0.442 4.992 4.550 -0.000 0.000 0.271 129 Y C 0.940 176.891 175.900 0.084 0.000 1.063 129 Y CA -0.490 57.648 58.100 0.063 0.000 1.216 129 Y CB 0.001 38.482 38.460 0.035 0.000 1.335 129 Y HN -0.057 nan 8.280 nan 0.000 0.550 130 R N 2.159 122.747 120.500 0.148 0.000 3.907 130 R HA 0.168 4.508 4.340 -0.000 0.000 0.241 130 R C 0.568 176.944 176.300 0.127 0.000 1.784 130 R CA -0.111 56.104 56.100 0.191 0.000 1.509 130 R CB -1.144 29.306 30.300 0.251 0.000 1.275 130 R HN 0.381 nan 8.270 nan 0.000 0.642 131 N N -0.023 118.736 118.700 0.098 0.000 2.309 131 N HA -0.119 4.621 4.740 -0.000 0.000 0.182 131 N C 0.669 176.227 175.510 0.080 0.000 1.018 131 N CA 1.047 54.142 53.050 0.075 0.000 0.876 131 N CB 0.312 38.836 38.487 0.061 0.000 0.972 131 N HN 0.321 nan 8.380 nan 0.000 0.434 132 L N -0.035 121.242 121.223 0.090 0.000 3.168 132 L HA 0.263 4.603 4.340 -0.000 0.000 0.277 132 L C 0.790 177.719 176.870 0.098 0.000 1.245 132 L CA -0.114 54.774 54.840 0.079 0.000 1.035 132 L CB 0.279 42.376 42.059 0.064 0.000 1.399 132 L HN -0.011 nan 8.230 nan 0.000 0.580 133 N N -0.555 118.222 118.700 0.129 0.000 2.984 133 N HA 0.088 4.828 4.740 -0.000 0.000 0.235 133 N C 0.445 176.069 175.510 0.189 0.000 1.025 133 N CA 0.014 53.157 53.050 0.155 0.000 1.173 133 N CB 0.253 38.847 38.487 0.178 0.000 1.615 133 N HN 0.055 nan 8.380 nan 0.000 0.560 134 N N 2.887 121.722 118.700 0.225 0.000 2.598 134 N HA 0.059 4.799 4.740 -0.000 0.000 0.300 134 N C -0.248 175.471 175.510 0.348 0.000 1.224 134 N CA 0.235 53.452 53.050 0.278 0.000 1.125 134 N CB -0.759 37.871 38.487 0.238 0.000 1.468 134 N HN 0.283 nan 8.380 nan 0.000 0.504 135 L N 1.508 122.891 121.223 0.267 0.000 2.482 135 L HA -0.046 4.294 4.340 -0.000 0.000 0.273 135 L C 1.443 178.461 176.870 0.246 0.000 1.228 135 L CA 0.032 54.983 54.840 0.186 0.000 0.827 135 L CB 0.583 42.720 42.059 0.129 0.000 1.099 135 L HN 0.186 nan 8.230 nan 0.000 0.494 136 K N 0.418 120.776 120.400 -0.071 0.000 2.487 136 K HA -0.020 4.300 4.320 -0.000 0.000 0.192 136 K C 0.187 176.782 176.600 -0.008 0.000 1.027 136 K CA 0.071 56.202 56.287 -0.259 0.000 1.054 136 K CB -0.262 31.749 32.500 -0.816 0.000 0.824 136 K HN 0.498 nan 8.250 nan 0.000 0.510 137 Q N 0.786 120.625 119.800 0.065 0.000 2.479 137 Q HA -0.057 4.283 4.340 -0.000 0.000 0.267 137 Q C 0.839 176.918 176.000 0.131 0.000 1.071 137 Q CA 0.093 55.950 55.803 0.090 0.000 0.935 137 Q CB 0.577 29.386 28.738 0.119 0.000 1.295 137 Q HN 0.041 nan 8.270 nan 0.000 0.476 138 E N 2.003 122.266 120.200 0.105 0.000 2.072 138 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 138 E C 0.032 176.740 176.600 0.181 0.000 0.985 138 E CA 0.494 56.947 56.400 0.088 0.000 0.801 138 E CB -0.066 29.657 29.700 0.038 0.000 0.750 138 E HN 0.649 nan 8.360 nan 0.000 0.452 139 N N 0.556 119.411 118.700 0.258 0.000 2.206 139 N HA 0.002 4.742 4.740 -0.000 0.000 0.226 139 N C -0.617 175.156 175.510 0.439 0.000 1.272 139 N CA 1.766 55.059 53.050 0.404 0.000 0.863 139 N CB 0.364 39.049 38.487 0.331 0.000 1.092 139 N HN 0.288 nan 8.380 nan 0.000 0.440 140 A N 1.489 124.607 122.820 0.496 0.000 1.085 140 A HA 0.066 4.386 4.320 -0.000 0.000 0.208 140 A C -1.708 176.106 177.584 0.383 0.000 1.175 140 A CA -0.677 51.594 52.037 0.389 0.000 1.308 140 A CB -1.585 17.631 19.000 0.359 0.000 0.562 140 A HN 0.439 nan 8.150 nan 0.000 0.635 141 Y N 0.931 121.304 120.300 0.121 0.000 2.316 141 Y HA 0.598 5.148 4.550 -0.000 0.000 0.331 141 Y C 0.501 176.354 175.900 -0.078 0.000 1.083 141 Y CA -0.555 57.563 58.100 0.030 0.000 1.206 141 Y CB 1.288 39.678 38.460 -0.115 0.000 1.195 141 Y HN 0.726 nan 8.280 nan 0.000 0.497 142 L N 4.617 125.804 121.223 -0.060 0.000 2.325 142 L HA 0.687 5.027 4.340 -0.000 0.000 0.279 142 L C -1.464 175.212 176.870 -0.323 0.000 1.054 142 L CA -0.434 54.251 54.840 -0.259 0.000 0.804 142 L CB 0.802 42.556 42.059 -0.508 0.000 1.200 142 L HN 0.487 nan 8.230 nan 0.000 0.436 143 L N 5.622 126.594 121.223 -0.420 0.000 2.409 143 L HA 0.655 4.995 4.340 -0.000 0.000 0.262 143 L C -0.984 175.592 176.870 -0.490 0.000 0.992 143 L CA -0.273 54.191 54.840 -0.627 0.000 0.817 143 L CB 1.959 43.227 42.059 -1.319 0.000 1.350 143 L HN 0.399 nan 8.230 nan 0.000 0.411 144 I N 1.756 122.138 120.570 -0.314 0.000 2.571 144 I HA 0.651 4.821 4.170 -0.000 0.000 0.289 144 I C -0.765 175.385 176.117 0.055 0.000 1.115 144 I CA -0.700 60.526 61.300 -0.123 0.000 1.045 144 I CB 2.100 39.878 38.000 -0.370 0.000 1.238 144 I HN 0.691 nan 8.210 nan 0.000 0.424 145 R N 4.651 125.268 120.500 0.194 0.000 2.795 145 R HA 0.963 5.303 4.340 -0.000 0.000 0.275 145 R C -0.535 175.832 176.300 0.112 0.000 0.981 145 R CA -0.930 55.235 56.100 0.109 0.000 0.917 145 R CB 2.698 33.003 30.300 0.010 0.000 1.202 145 R HN 0.744 nan 8.270 nan 0.000 0.469 146 R N 0.000 120.573 120.500 0.122 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.189 56.100 0.148 0.000 0.921 146 R CB 0.000 30.371 30.300 0.118 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535