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 1q6w_1_E DATA FIRST_RESID 9 DATA SEQUENCE ARNPIYFESI QIGEKIEGLP RTVTETDIWT FAYLTADFFP LHTDVEFAKK DATA SEQUENCE TIFGKPIAQG XLVLSIALGX VDQVILSNYD VSSVIAFFGI KDVRFLRPVF DATA SEQUENCE IGDTIAASAE VVEKQDFDEK SGVVTYKLEV KNQRGELVLT ALYSALIRKT DATA SEQUENCE P 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.562 177.584 -0.036 0.000 1.274 9 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 9 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 10 R N 0.053 120.530 120.500 -0.039 0.000 2.712 10 R HA 0.433 4.773 4.340 0.000 0.000 0.132 10 R C -0.458 175.860 176.300 0.031 0.000 1.923 10 R CA -0.248 55.844 56.100 -0.013 0.000 1.539 10 R CB 0.188 30.468 30.300 -0.034 0.000 1.362 10 R HN 0.525 nan 8.270 nan 0.000 0.472 11 N N 2.658 121.399 118.700 0.068 0.000 2.405 11 N HA 0.397 5.137 4.740 0.000 0.000 0.299 11 N C -2.588 173.002 175.510 0.133 0.000 1.075 11 N CA -1.753 51.361 53.050 0.105 0.000 0.884 11 N CB 1.794 40.352 38.487 0.119 0.000 1.194 11 N HN 0.215 nan 8.380 nan 0.000 0.491 12 P HA 0.198 nan 4.420 nan 0.000 0.272 12 P C -0.445 176.717 177.300 -0.229 0.000 1.223 12 P CA -0.182 62.840 63.100 -0.130 0.000 0.784 12 P CB 0.785 32.324 31.700 -0.269 0.000 0.923 13 I N -0.115 120.240 120.570 -0.359 0.000 2.362 13 I HA 0.458 4.628 4.170 0.000 0.000 0.289 13 I C -0.513 175.367 176.117 -0.395 0.000 0.994 13 I CA -1.176 59.923 61.300 -0.335 0.000 1.158 13 I CB 0.799 38.515 38.000 -0.474 0.000 1.315 13 I HN 0.177 nan 8.210 nan 0.000 0.451 14 Y N 3.694 123.983 120.300 -0.019 0.000 2.519 14 Y HA 0.333 4.883 4.550 0.000 0.000 0.324 14 Y C 0.952 176.892 175.900 0.065 0.000 1.214 14 Y CA -0.551 57.572 58.100 0.039 0.000 1.260 14 Y CB 0.595 39.085 38.460 0.050 0.000 1.311 14 Y HN 0.588 nan 8.280 nan 0.000 0.505 15 F N 1.930 121.954 119.950 0.123 0.000 2.085 15 F HA -0.307 4.220 4.527 0.000 0.000 0.299 15 F C 2.194 178.005 175.800 0.019 0.000 1.096 15 F CA 2.330 60.352 58.000 0.037 0.000 1.227 15 F CB -0.109 38.912 39.000 0.035 0.000 0.983 15 F HN 0.658 nan 8.300 nan 0.000 0.482 16 E N -0.802 119.399 120.200 0.001 0.000 2.265 16 E HA -0.137 4.213 4.350 0.000 0.000 0.196 16 E C 2.159 178.688 176.600 -0.118 0.000 0.996 16 E CA 1.266 57.590 56.400 -0.127 0.000 0.832 16 E CB -0.988 28.706 29.700 -0.010 0.000 0.756 16 E HN 0.400 nan 8.360 nan 0.000 0.491 17 S N 0.723 116.396 115.700 -0.043 0.000 2.428 17 S HA 0.024 4.494 4.470 0.000 0.000 0.230 17 S C 1.066 175.598 174.600 -0.114 0.000 1.014 17 S CA 0.167 58.339 58.200 -0.047 0.000 0.957 17 S CB 0.012 63.212 63.200 -0.001 0.000 0.784 17 S HN 0.171 nan 8.310 nan 0.000 0.499 18 I N 3.789 124.258 120.570 -0.169 0.000 2.452 18 I HA 0.142 4.312 4.170 0.000 0.000 0.287 18 I C 0.349 176.326 176.117 -0.233 0.000 1.079 18 I CA 0.143 61.327 61.300 -0.194 0.000 1.387 18 I CB -0.366 37.513 38.000 -0.202 0.000 1.404 18 I HN 0.374 nan 8.210 nan 0.000 0.522 19 Q N 6.231 125.928 119.800 -0.171 0.000 2.353 19 Q HA 0.615 4.955 4.340 0.000 0.000 0.268 19 Q C -0.587 175.324 176.000 -0.147 0.000 1.045 19 Q CA -0.923 54.783 55.803 -0.161 0.000 0.811 19 Q CB 2.347 31.017 28.738 -0.112 0.000 1.305 19 Q HN 0.441 nan 8.270 nan 0.000 0.447 20 I N 2.212 122.689 120.570 -0.155 0.000 2.826 20 I HA -0.037 4.133 4.170 0.000 0.000 0.295 20 I C 1.149 177.208 176.117 -0.097 0.000 1.213 20 I CA 1.980 63.197 61.300 -0.138 0.000 1.436 20 I CB -0.015 37.911 38.000 -0.123 0.000 1.348 20 I HN 1.177 nan 8.210 nan 0.000 0.570 21 G N 4.291 113.039 108.800 -0.087 0.000 2.278 21 G HA2 -0.184 3.776 3.960 0.000 0.000 0.210 21 G HA3 -0.184 3.776 3.960 0.000 0.000 0.210 21 G C 0.113 174.992 174.900 -0.034 0.000 1.000 21 G CA -0.548 44.520 45.100 -0.053 0.000 0.635 21 G HN 0.628 nan 8.290 nan 0.000 0.495 22 E N 1.118 121.295 120.200 -0.039 0.000 2.414 22 E HA 0.400 4.750 4.350 0.000 0.000 0.263 22 E C 0.085 176.698 176.600 0.022 0.000 1.000 22 E CA 0.395 56.792 56.400 -0.005 0.000 0.914 22 E CB 0.953 30.650 29.700 -0.005 0.000 0.948 22 E HN 0.381 nan 8.360 nan 0.000 0.444 23 K N 3.469 123.892 120.400 0.039 0.000 2.316 23 K HA 0.431 4.751 4.320 0.000 0.000 0.251 23 K C -1.158 175.482 176.600 0.067 0.000 0.934 23 K CA -0.608 55.711 56.287 0.055 0.000 0.802 23 K CB 1.045 33.568 32.500 0.037 0.000 1.171 23 K HN 0.417 nan 8.250 nan 0.000 0.426 24 I N 2.726 123.344 120.570 0.080 0.000 2.404 24 I HA 0.220 4.390 4.170 0.000 0.000 0.293 24 I C -0.593 175.554 176.117 0.050 0.000 0.992 24 I CA -0.794 60.547 61.300 0.069 0.000 1.149 24 I CB 1.890 39.935 38.000 0.075 0.000 1.315 24 I HN 0.584 nan 8.210 nan 0.000 0.446 25 E N 4.215 124.436 120.200 0.036 0.000 2.092 25 E HA 0.459 4.809 4.350 0.000 0.000 0.271 25 E C 0.002 176.612 176.600 0.015 0.000 0.919 25 E CA -0.263 56.152 56.400 0.025 0.000 0.760 25 E CB 1.471 31.183 29.700 0.020 0.000 1.106 25 E HN 0.682 nan 8.360 nan 0.000 0.408 26 G N 3.278 112.085 108.800 0.011 0.000 2.572 26 G HA2 0.233 4.193 3.960 0.000 0.000 0.261 26 G HA3 0.233 4.193 3.960 0.000 0.000 0.261 26 G C -0.625 174.275 174.900 -0.001 0.000 1.197 26 G CA -0.651 44.450 45.100 0.001 0.000 0.870 26 G HN 0.525 nan 8.290 nan 0.000 0.548 27 L N 1.931 123.151 121.223 -0.005 0.000 2.319 27 L HA 0.366 4.706 4.340 0.000 0.000 0.280 27 L C -1.842 175.025 176.870 -0.004 0.000 1.099 27 L CA -1.147 53.691 54.840 -0.004 0.000 0.828 27 L CB 0.895 42.950 42.059 -0.007 0.000 1.150 27 L HN 0.243 nan 8.230 nan 0.000 0.442 28 P HA 0.299 nan 4.420 nan 0.000 0.269 28 P C -1.327 175.973 177.300 -0.001 0.000 1.209 28 P CA -0.075 63.025 63.100 -0.000 0.000 0.776 28 P CB 0.493 32.196 31.700 0.004 0.000 0.876 29 R N -0.696 119.802 120.500 -0.002 0.000 2.604 29 R HA 0.566 4.906 4.340 0.000 0.000 0.270 29 R C -1.310 174.990 176.300 0.000 0.000 1.052 29 R CA -0.813 55.286 56.100 -0.002 0.000 0.902 29 R CB 0.342 30.639 30.300 -0.006 0.000 1.233 29 R HN 0.153 nan 8.270 nan 0.000 0.455 30 T N 2.168 116.726 114.554 0.005 0.000 2.779 30 T HA 0.091 4.441 4.350 0.000 0.000 0.296 30 T C 0.193 174.898 174.700 0.008 0.000 0.938 30 T CA -0.440 61.667 62.100 0.011 0.000 1.119 30 T CB 1.106 69.983 68.868 0.016 0.000 0.891 30 T HN 0.417 nan 8.240 nan 0.000 0.526 31 V N 4.669 124.586 119.914 0.005 0.000 2.572 31 V HA 0.439 4.559 4.120 0.000 0.000 0.291 31 V C 0.460 176.564 176.094 0.018 0.000 1.039 31 V CA 0.518 62.815 62.300 -0.005 0.000 1.055 31 V CB 1.263 33.070 31.823 -0.027 0.000 0.969 31 V HN 0.999 nan 8.190 nan 0.000 0.482 32 T N 3.434 118.001 114.554 0.021 0.000 2.888 32 T HA 0.305 4.655 4.350 0.000 0.000 0.288 32 T C 0.841 175.583 174.700 0.070 0.000 1.063 32 T CA 0.196 62.320 62.100 0.039 0.000 1.010 32 T CB 1.759 70.644 68.868 0.027 0.000 1.214 32 T HN 0.923 nan 8.240 nan 0.000 0.533 33 E N 0.370 120.616 120.200 0.076 0.000 2.058 33 E HA -0.155 4.195 4.350 0.000 0.000 0.194 33 E C 1.605 178.308 176.600 0.171 0.000 0.997 33 E CA 2.079 58.556 56.400 0.128 0.000 0.801 33 E CB -0.347 29.331 29.700 -0.038 0.000 0.746 33 E HN 0.760 nan 8.360 nan 0.000 0.450 34 T N 1.414 116.008 114.554 0.067 0.000 2.699 34 T HA -0.180 4.170 4.350 0.000 0.000 0.268 34 T C 1.303 176.056 174.700 0.089 0.000 1.036 34 T CA 1.536 63.680 62.100 0.073 0.000 1.147 34 T CB -0.369 68.524 68.868 0.041 0.000 0.862 34 T HN 0.232 nan 8.240 nan 0.000 0.446 35 D N 0.869 121.309 120.400 0.067 0.000 2.084 35 D HA -0.067 4.573 4.640 0.000 0.000 0.194 35 D C 2.229 178.545 176.300 0.027 0.000 0.990 35 D CA 0.835 54.856 54.000 0.036 0.000 0.826 35 D CB -0.263 40.538 40.800 0.002 0.000 0.971 35 D HN 0.247 nan 8.370 nan 0.000 0.453 36 I N 0.157 120.755 120.570 0.047 0.000 2.127 36 I HA -0.259 3.911 4.170 0.000 0.000 0.241 36 I C 2.624 178.641 176.117 -0.167 0.000 1.075 36 I CA 1.048 62.324 61.300 -0.041 0.000 1.334 36 I CB -1.231 36.805 38.000 0.059 0.000 1.040 36 I HN 0.255 nan 8.210 nan 0.000 0.405 37 W N 1.538 122.679 121.300 -0.264 0.000 2.363 37 W HA -0.185 4.475 4.660 0.000 0.000 0.296 37 W C 2.677 178.746 176.519 -0.750 0.000 1.212 37 W CA 1.595 58.626 57.345 -0.523 0.000 1.260 37 W CB -0.608 28.570 29.460 -0.470 0.000 1.131 37 W HN 0.202 nan 8.180 nan 0.000 0.530 38 T N 0.535 114.953 114.554 -0.226 0.000 2.708 38 T HA -0.248 4.102 4.350 0.000 0.000 0.266 38 T C 1.437 176.083 174.700 -0.091 0.000 1.037 38 T CA 1.570 63.603 62.100 -0.111 0.000 1.146 38 T CB -0.749 68.145 68.868 0.044 0.000 0.865 38 T HN 0.006 nan 8.240 nan 0.000 0.435 39 F N 1.960 121.774 119.950 -0.226 0.000 2.134 39 F HA 0.017 4.544 4.527 0.000 0.000 0.299 39 F C 2.427 178.043 175.800 -0.307 0.000 1.097 39 F CA 0.881 58.745 58.000 -0.227 0.000 1.264 39 F CB -0.609 38.238 39.000 -0.255 0.000 1.001 39 F HN 0.135 nan 8.300 nan 0.000 0.479 40 A N -0.397 122.158 122.820 -0.442 0.000 1.902 40 A HA -0.209 4.111 4.320 0.000 0.000 0.217 40 A C 2.042 179.353 177.584 -0.455 0.000 1.181 40 A CA 1.734 53.319 52.037 -0.753 0.000 0.623 40 A CB -1.406 16.704 19.000 -1.484 0.000 0.818 40 A HN 0.473 nan 8.150 nan 0.000 0.443 41 Y N -0.715 119.427 120.300 -0.263 0.000 2.070 41 Y HA -0.175 4.375 4.550 0.000 0.000 0.280 41 Y C 2.298 178.148 175.900 -0.084 0.000 1.148 41 Y CA 0.941 59.035 58.100 -0.010 0.000 1.125 41 Y CB -1.388 37.111 38.460 0.066 0.000 0.975 41 Y HN 0.302 nan 8.280 nan 0.000 0.492 42 L N 0.155 121.385 121.223 0.012 0.000 2.043 42 L HA -0.197 4.143 4.340 0.000 0.000 0.212 42 L C 2.175 178.924 176.870 -0.202 0.000 1.075 42 L CA 2.716 57.489 54.840 -0.112 0.000 0.752 42 L CB -1.106 40.834 42.059 -0.198 0.000 0.891 42 L HN 0.442 nan 8.230 nan 0.000 0.432 43 T N -3.562 110.787 114.554 -0.341 0.000 3.086 43 T HA 0.419 4.769 4.350 0.000 0.000 0.250 43 T C 1.103 175.715 174.700 -0.146 0.000 1.074 43 T CA 0.245 62.156 62.100 -0.314 0.000 0.988 43 T CB -0.330 68.226 68.868 -0.520 0.000 0.988 43 T HN 0.693 nan 8.240 nan 0.000 0.530 44 A N 1.234 124.024 122.820 -0.050 0.000 2.748 44 A HA -0.169 4.151 4.320 0.000 0.000 0.297 44 A C 0.237 177.885 177.584 0.106 0.000 1.508 44 A CA 1.046 53.139 52.037 0.094 0.000 0.799 44 A CB -2.303 16.731 19.000 0.056 0.000 1.011 44 A HN 0.709 nan 8.150 nan 0.000 0.500 45 D N -1.158 119.236 120.400 -0.009 0.000 2.454 45 D HA 0.568 5.208 4.640 0.000 0.000 0.247 45 D C -0.670 175.575 176.300 -0.092 0.000 1.129 45 D CA -0.520 53.479 54.000 -0.001 0.000 0.877 45 D CB 0.005 40.766 40.800 -0.066 0.000 1.082 45 D HN 0.127 nan 8.370 nan 0.000 0.537 46 F N 4.067 123.999 119.950 -0.030 0.000 2.611 46 F HA 0.290 4.817 4.527 0.000 0.000 0.321 46 F C 0.116 175.881 175.800 -0.059 0.000 1.208 46 F CA -0.877 57.078 58.000 -0.076 0.000 1.249 46 F CB -0.100 38.845 39.000 -0.093 0.000 1.514 46 F HN 0.270 nan 8.300 nan 0.000 0.561 47 F N 5.413 125.323 119.950 -0.066 0.000 2.571 47 F HA 0.169 4.696 4.527 0.000 0.000 0.384 47 F C -0.996 174.629 175.800 -0.292 0.000 1.058 47 F CA -2.519 55.391 58.000 -0.150 0.000 1.200 47 F CB 0.679 39.625 39.000 -0.090 0.000 1.077 47 F HN 0.134 nan 8.300 nan 0.000 0.558 48 P HA -0.282 nan 4.420 nan 0.000 0.217 48 P C 1.997 178.879 177.300 -0.696 0.000 1.148 48 P CA 1.472 64.013 63.100 -0.931 0.000 0.834 48 P CB 0.123 30.855 31.700 -1.612 0.000 0.783 49 L N -1.204 119.587 121.223 -0.720 0.000 2.191 49 L HA -0.145 4.195 4.340 0.000 0.000 0.212 49 L C 2.427 179.150 176.870 -0.246 0.000 1.103 49 L CA 1.611 56.325 54.840 -0.210 0.000 0.769 49 L CB -0.502 41.505 42.059 -0.087 0.000 0.908 49 L HN 0.111 nan 8.230 nan 0.000 0.438 50 H N -2.062 116.984 119.070 -0.040 0.000 2.516 50 H HA 0.109 4.665 4.556 0.000 0.000 0.284 50 H C 1.490 176.699 175.328 -0.198 0.000 0.999 50 H CA 1.418 57.392 56.048 -0.124 0.000 1.303 50 H CB 0.201 29.835 29.762 -0.214 0.000 1.452 50 H HN 0.365 nan 8.280 nan 0.000 0.530 51 T N -1.899 112.588 114.554 -0.112 0.000 3.231 51 T HA 0.106 4.456 4.350 0.000 0.000 0.292 51 T C -0.067 174.750 174.700 0.196 0.000 1.001 51 T CA -0.437 61.607 62.100 -0.093 0.000 0.920 51 T CB 0.426 69.082 68.868 -0.354 0.000 1.140 51 T HN -0.023 nan 8.240 nan 0.000 0.525 52 D N 1.122 121.596 120.400 0.123 0.000 2.389 52 D HA 0.300 4.940 4.640 0.000 0.000 0.256 52 D C 1.245 177.665 176.300 0.199 0.000 1.239 52 D CA -0.472 53.616 54.000 0.148 0.000 0.925 52 D CB 1.780 42.605 40.800 0.041 0.000 1.145 52 D HN -0.066 nan 8.370 nan 0.000 0.542 53 V N 3.555 123.594 119.914 0.209 0.000 2.324 53 V HA -0.263 3.857 4.120 0.000 0.000 0.250 53 V C 2.157 178.346 176.094 0.158 0.000 1.060 53 V CA 1.764 64.172 62.300 0.180 0.000 1.042 53 V CB -0.232 31.677 31.823 0.144 0.000 0.650 53 V HN 0.470 nan 8.190 nan 0.000 0.450 54 E N -0.687 119.601 120.200 0.147 0.000 2.077 54 E HA -0.187 4.163 4.350 0.000 0.000 0.193 54 E C 1.817 178.500 176.600 0.140 0.000 0.989 54 E CA 1.282 57.754 56.400 0.119 0.000 0.800 54 E CB -0.415 29.344 29.700 0.099 0.000 0.746 54 E HN 0.618 nan 8.360 nan 0.000 0.452 55 F N 0.671 120.630 119.950 0.016 0.000 2.113 55 F HA -0.116 4.411 4.527 0.000 0.000 0.297 55 F C 2.042 177.851 175.800 0.015 0.000 1.103 55 F CA 1.499 59.494 58.000 -0.008 0.000 1.248 55 F CB -0.599 38.367 39.000 -0.057 0.000 0.999 55 F HN 0.036 nan 8.300 nan 0.000 0.475 56 A N 0.467 123.509 122.820 0.370 0.000 1.948 56 A HA -0.259 4.061 4.320 0.000 0.000 0.220 56 A C 2.236 179.905 177.584 0.142 0.000 1.177 56 A CA 2.021 54.227 52.037 0.282 0.000 0.636 56 A CB -0.794 18.360 19.000 0.257 0.000 0.815 56 A HN 0.505 nan 8.150 nan 0.000 0.449 57 K N -0.200 120.254 120.400 0.091 0.000 2.103 57 K HA -0.159 4.161 4.320 0.000 0.000 0.207 57 K C 1.465 178.060 176.600 -0.008 0.000 1.048 57 K CA 1.727 58.042 56.287 0.047 0.000 0.930 57 K CB -0.162 32.359 32.500 0.034 0.000 0.716 57 K HN 0.473 nan 8.250 nan 0.000 0.444 58 K N 0.896 121.244 120.400 -0.086 0.000 2.505 58 K HA -0.008 4.312 4.320 0.000 0.000 0.192 58 K C 0.706 177.214 176.600 -0.154 0.000 1.025 58 K CA 0.402 56.603 56.287 -0.142 0.000 1.086 58 K CB 0.292 32.655 32.500 -0.228 0.000 0.840 58 K HN 0.258 nan 8.250 nan 0.000 0.514 59 T N -2.498 112.007 114.554 -0.081 0.000 2.897 59 T HA 0.253 4.603 4.350 0.000 0.000 0.278 59 T C 1.109 175.799 174.700 -0.017 0.000 0.981 59 T CA -0.895 61.193 62.100 -0.020 0.000 0.973 59 T CB 1.233 70.202 68.868 0.168 0.000 1.092 59 T HN 0.056 nan 8.240 nan 0.000 0.543 60 I N -0.422 120.071 120.570 -0.128 0.000 2.916 60 I HA 0.032 4.202 4.170 0.000 0.000 0.267 60 I C 0.789 176.729 176.117 -0.295 0.000 1.263 60 I CA 1.027 62.164 61.300 -0.272 0.000 1.471 60 I CB -0.204 37.533 38.000 -0.437 0.000 1.089 60 I HN 0.656 nan 8.210 nan 0.000 0.468 61 F N 0.139 120.156 119.950 0.111 0.000 2.582 61 F HA 0.283 4.810 4.527 0.000 0.000 0.290 61 F C 2.106 178.023 175.800 0.195 0.000 1.115 61 F CA 0.734 58.854 58.000 0.201 0.000 1.445 61 F CB -0.175 38.959 39.000 0.223 0.000 1.126 61 F HN 0.181 nan 8.300 nan 0.000 0.574 62 G N -0.056 108.909 108.800 0.275 0.000 2.779 62 G HA2 -0.279 3.681 3.960 0.000 0.000 0.230 62 G HA3 -0.279 3.681 3.960 0.000 0.000 0.230 62 G C 0.690 175.704 174.900 0.189 0.000 1.243 62 G CA 0.467 45.667 45.100 0.168 0.000 0.769 62 G HN 0.189 nan 8.290 nan 0.000 0.516 63 K N 1.402 121.969 120.400 0.278 0.000 2.258 63 K HA 0.586 4.906 4.320 0.000 0.000 0.236 63 K C -2.555 174.247 176.600 0.337 0.000 1.008 63 K CA -1.840 54.604 56.287 0.262 0.000 0.869 63 K CB 1.915 34.534 32.500 0.198 0.000 1.171 63 K HN 0.216 nan 8.250 nan 0.000 0.447 64 P HA 0.343 nan 4.420 nan 0.000 0.277 64 P C -0.341 177.065 177.300 0.178 0.000 1.240 64 P CA -0.383 62.844 63.100 0.213 0.000 0.798 64 P CB 0.626 32.463 31.700 0.227 0.000 0.979 65 I N -2.183 118.396 120.570 0.014 0.000 3.002 65 I HA 0.801 4.971 4.170 0.000 0.000 0.310 65 I C -0.418 175.684 176.117 -0.026 0.000 1.087 65 I CA -1.753 59.453 61.300 -0.157 0.000 1.017 65 I CB 2.109 39.769 38.000 -0.566 0.000 1.226 65 I HN 0.239 nan 8.210 nan 0.000 0.443 66 A N 2.642 125.359 122.820 -0.171 0.000 2.425 66 A HA 0.383 4.703 4.320 0.000 0.000 0.242 66 A C -0.136 177.192 177.584 -0.427 0.000 1.077 66 A CA -0.149 51.736 52.037 -0.253 0.000 0.781 66 A CB 0.068 18.922 19.000 -0.243 0.000 1.020 66 A HN 0.761 nan 8.150 nan 0.000 0.494 67 Q N 0.509 119.871 119.800 -0.729 0.000 2.352 67 Q HA 0.449 4.789 4.340 0.000 0.000 0.260 67 Q C 0.948 176.561 176.000 -0.644 0.000 0.976 67 Q CA 0.752 56.016 55.803 -0.898 0.000 0.881 67 Q CB 0.685 28.874 28.738 -0.916 0.000 1.235 67 Q HN 0.925 nan 8.270 nan 0.000 0.419 71 V N 1.169 120.881 119.914 -0.337 0.000 2.343 71 V HA -0.220 3.900 4.120 0.000 0.000 0.247 71 V C 2.371 178.406 176.094 -0.099 0.000 1.051 71 V CA 2.132 64.331 62.300 -0.168 0.000 1.036 71 V CB -0.753 31.011 31.823 -0.099 0.000 0.654 71 V HN 0.482 nan 8.190 nan 0.000 0.451 72 L N 0.167 121.353 121.223 -0.062 0.000 2.017 72 L HA -0.110 4.230 4.340 0.000 0.000 0.208 72 L C 2.520 179.350 176.870 -0.066 0.000 1.073 72 L CA 2.133 56.956 54.840 -0.029 0.000 0.745 72 L CB -0.790 41.291 42.059 0.037 0.000 0.894 72 L HN 0.276 nan 8.230 nan 0.000 0.432 73 S N -0.309 115.340 115.700 -0.086 0.000 2.356 73 S HA -0.127 4.343 4.470 0.000 0.000 0.223 73 S C 1.998 176.559 174.600 -0.066 0.000 1.032 73 S CA 1.740 59.908 58.200 -0.053 0.000 1.005 73 S CB -0.414 62.779 63.200 -0.012 0.000 0.867 73 S HN 0.470 nan 8.310 nan 0.000 0.449 74 I N 1.567 122.084 120.570 -0.088 0.000 2.286 74 I HA -0.214 3.956 4.170 0.000 0.000 0.248 74 I C 2.664 178.741 176.117 -0.066 0.000 1.115 74 I CA 0.990 62.248 61.300 -0.070 0.000 1.392 74 I CB -0.537 37.416 38.000 -0.078 0.000 1.065 74 I HN 0.266 nan 8.210 nan 0.000 0.418 75 A N 1.292 124.070 122.820 -0.071 0.000 1.845 75 A HA -0.170 4.150 4.320 0.000 0.000 0.215 75 A C 2.278 179.806 177.584 -0.093 0.000 1.195 75 A CA 1.384 53.383 52.037 -0.064 0.000 0.616 75 A CB -0.960 18.010 19.000 -0.051 0.000 0.832 75 A HN 0.351 nan 8.150 nan 0.000 0.443 76 L N -0.119 121.019 121.223 -0.142 0.000 2.079 76 L HA -0.088 4.252 4.340 0.000 0.000 0.210 76 L C 2.012 178.777 176.870 -0.175 0.000 1.081 76 L CA 0.445 55.143 54.840 -0.237 0.000 0.752 76 L CB -1.180 40.699 42.059 -0.301 0.000 0.896 76 L HN 0.508 nan 8.230 nan 0.000 0.433 80 D N 0.457 120.800 120.400 -0.096 0.000 2.178 80 D HA -0.204 4.436 4.640 0.000 0.000 0.202 80 D C 1.890 178.159 176.300 -0.051 0.000 0.974 80 D CA 1.981 55.924 54.000 -0.095 0.000 0.841 80 D CB 0.162 40.884 40.800 -0.131 0.000 0.953 80 D HN 0.532 nan 8.370 nan 0.000 0.478 81 Q N -0.485 119.288 119.800 -0.044 0.000 2.135 81 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 81 Q C 1.982 177.969 176.000 -0.020 0.000 0.981 81 Q CA 1.183 56.968 55.803 -0.029 0.000 0.856 81 Q CB 0.133 28.855 28.738 -0.027 0.000 0.902 81 Q HN 0.225 nan 8.270 nan 0.000 0.425 82 V N 0.393 120.299 119.914 -0.014 0.000 2.379 82 V HA -0.249 3.871 4.120 0.000 0.000 0.245 82 V C 2.119 178.222 176.094 0.015 0.000 1.044 82 V CA 1.483 63.781 62.300 -0.005 0.000 1.036 82 V CB -0.371 31.457 31.823 0.009 0.000 0.664 82 V HN 0.386 nan 8.190 nan 0.000 0.453 83 I N -0.682 119.918 120.570 0.050 0.000 2.202 83 I HA -0.216 3.954 4.170 0.000 0.000 0.242 83 I C 2.360 178.536 176.117 0.099 0.000 1.091 83 I CA 1.094 62.482 61.300 0.146 0.000 1.368 83 I CB -0.359 37.700 38.000 0.098 0.000 1.058 83 I HN 0.260 nan 8.210 nan 0.000 0.410 84 L N 0.795 122.035 121.223 0.029 0.000 2.129 84 L HA -0.211 4.129 4.340 0.000 0.000 0.212 84 L C 2.462 179.325 176.870 -0.011 0.000 1.087 84 L CA 2.046 56.890 54.840 0.008 0.000 0.757 84 L CB -0.879 41.173 42.059 -0.011 0.000 0.896 84 L HN 0.333 nan 8.230 nan 0.000 0.434 85 S N -3.163 112.516 115.700 -0.033 0.000 2.577 85 S HA 0.140 4.610 4.470 0.000 0.000 0.219 85 S C 1.119 175.647 174.600 -0.120 0.000 0.962 85 S CA 0.116 58.280 58.200 -0.060 0.000 0.921 85 S CB -0.121 63.049 63.200 -0.050 0.000 0.789 85 S HN 0.430 nan 8.310 nan 0.000 0.497 86 N N -0.608 117.977 118.700 -0.191 0.000 2.168 86 N HA 0.326 5.066 4.740 0.000 0.000 0.216 86 N C -1.149 173.951 175.510 -0.684 0.000 1.259 86 N CA 0.021 52.797 53.050 -0.456 0.000 0.902 86 N CB 0.750 38.864 38.487 -0.622 0.000 1.079 86 N HN 0.321 nan 8.380 nan 0.000 0.507 87 Y N -0.345 119.940 120.300 -0.025 0.000 2.615 87 Y HA 0.326 4.876 4.550 0.000 0.000 0.341 87 Y C -0.879 174.996 175.900 -0.041 0.000 1.089 87 Y CA -1.637 56.443 58.100 -0.034 0.000 1.049 87 Y CB 1.009 39.444 38.460 -0.041 0.000 1.296 87 Y HN -0.209 nan 8.280 nan 0.000 0.470 88 D N 1.248 121.729 120.400 0.135 0.000 2.365 88 D HA 0.175 4.815 4.640 0.000 0.000 0.237 88 D C 0.533 176.838 176.300 0.008 0.000 1.190 88 D CA -0.106 53.920 54.000 0.043 0.000 0.867 88 D CB 1.357 42.168 40.800 0.020 0.000 1.050 88 D HN 0.449 nan 8.370 nan 0.000 0.491 89 V N 2.115 122.034 119.914 0.008 0.000 3.602 89 V HA 0.013 4.133 4.120 0.000 0.000 0.289 89 V C 1.567 177.638 176.094 -0.037 0.000 1.265 89 V CA 0.691 62.978 62.300 -0.020 0.000 1.202 89 V CB -1.043 30.776 31.823 -0.007 0.000 1.012 89 V HN 0.477 nan 8.190 nan 0.000 0.431 90 S N 1.377 117.053 115.700 -0.040 0.000 2.469 90 S HA -0.164 4.306 4.470 0.000 0.000 0.238 90 S C 1.890 176.464 174.600 -0.043 0.000 0.998 90 S CA 1.352 59.535 58.200 -0.028 0.000 0.957 90 S CB -0.708 62.485 63.200 -0.011 0.000 0.764 90 S HN 0.968 nan 8.310 nan 0.000 0.514 91 S N 0.557 116.192 115.700 -0.109 0.000 2.527 91 S HA 0.189 4.659 4.470 0.000 0.000 0.222 91 S C 0.519 175.084 174.600 -0.057 0.000 0.985 91 S CA -0.200 57.925 58.200 -0.124 0.000 0.921 91 S CB -0.476 62.513 63.200 -0.351 0.000 0.772 91 S HN 0.302 nan 8.310 nan 0.000 0.529 92 V N 3.367 123.252 119.914 -0.048 0.000 2.352 92 V HA 0.245 4.365 4.120 0.000 0.000 0.253 92 V C 1.184 177.278 176.094 0.001 0.000 1.083 92 V CA -0.165 62.123 62.300 -0.020 0.000 0.993 92 V CB -0.358 31.447 31.823 -0.032 0.000 1.111 92 V HN 0.438 nan 8.190 nan 0.000 0.490 93 I N 3.202 123.780 120.570 0.015 0.000 2.193 93 I HA 0.128 4.298 4.170 0.000 0.000 0.240 93 I C 1.200 177.345 176.117 0.048 0.000 1.084 93 I CA 1.455 62.771 61.300 0.028 0.000 1.365 93 I CB 0.063 38.078 38.000 0.025 0.000 1.064 93 I HN 0.689 nan 8.210 nan 0.000 0.410 94 A N -0.465 122.399 122.820 0.073 0.000 2.610 94 A HA 0.444 4.764 4.320 0.000 0.000 0.291 94 A C -1.391 176.331 177.584 0.230 0.000 1.086 94 A CA -0.495 51.617 52.037 0.127 0.000 0.677 94 A CB 0.684 19.750 19.000 0.110 0.000 1.278 94 A HN 0.128 nan 8.150 nan 0.000 0.414 95 F N 2.138 122.124 119.950 0.060 0.000 2.404 95 F HA 0.372 4.899 4.527 0.000 0.000 0.359 95 F C 0.491 176.353 175.800 0.104 0.000 1.134 95 F CA -0.568 57.485 58.000 0.088 0.000 1.160 95 F CB 0.390 39.411 39.000 0.035 0.000 1.186 95 F HN 0.720 nan 8.300 nan 0.000 0.526 96 F N 4.319 124.476 119.950 0.345 0.000 2.060 96 F HA 0.231 4.758 4.527 0.000 0.000 0.295 96 F C 1.316 177.117 175.800 0.002 0.000 1.120 96 F CA 1.715 59.772 58.000 0.094 0.000 1.205 96 F CB -0.278 38.750 39.000 0.046 0.000 0.986 96 F HN 0.440 nan 8.300 nan 0.000 0.470 97 G N -1.105 107.816 108.800 0.201 0.000 2.441 97 G HA2 0.447 4.407 3.960 0.000 0.000 0.294 97 G HA3 0.447 4.407 3.960 0.000 0.000 0.294 97 G C -1.920 173.041 174.900 0.102 0.000 1.393 97 G CA -0.770 44.304 45.100 -0.042 0.000 0.796 97 G HN -0.006 nan 8.290 nan 0.000 0.494 98 I N 1.330 121.911 120.570 0.018 0.000 2.439 98 I HA 0.305 4.475 4.170 0.000 0.000 0.283 98 I C 0.930 177.093 176.117 0.076 0.000 1.023 98 I CA -0.850 60.520 61.300 0.116 0.000 1.100 98 I CB 2.072 40.095 38.000 0.039 0.000 1.238 98 I HN 0.386 nan 8.210 nan 0.000 0.445 99 K N 2.984 123.450 120.400 0.109 0.000 1.980 99 K HA -0.009 4.311 4.320 0.000 0.000 0.208 99 K C 0.392 177.012 176.600 0.035 0.000 1.043 99 K CA 1.537 57.865 56.287 0.068 0.000 0.938 99 K CB 0.192 32.735 32.500 0.072 0.000 0.724 99 K HN 0.677 nan 8.250 nan 0.000 0.438 100 D N -0.577 119.841 120.400 0.031 0.000 2.732 100 D HA 0.265 4.905 4.640 0.000 0.000 0.229 100 D C -1.504 174.766 176.300 -0.049 0.000 1.152 100 D CA -0.501 53.492 54.000 -0.012 0.000 0.854 100 D CB 2.208 43.001 40.800 -0.012 0.000 1.590 100 D HN -0.221 nan 8.370 nan 0.000 0.468 101 V N 3.400 123.235 119.914 -0.132 0.000 2.623 101 V HA 0.516 4.636 4.120 0.000 0.000 0.304 101 V C -0.322 175.518 176.094 -0.423 0.000 1.054 101 V CA -0.742 61.385 62.300 -0.289 0.000 0.882 101 V CB 1.966 33.570 31.823 -0.365 0.000 1.002 101 V HN 0.469 nan 8.190 nan 0.000 0.424 102 R N 3.729 123.972 120.500 -0.429 0.000 2.439 102 R HA 0.560 4.900 4.340 0.000 0.000 0.310 102 R C -1.483 174.581 176.300 -0.394 0.000 0.955 102 R CA -0.447 55.450 56.100 -0.338 0.000 0.853 102 R CB 2.043 32.264 30.300 -0.133 0.000 1.171 102 R HN 0.603 nan 8.270 nan 0.000 0.449 103 F N 4.472 124.420 119.950 -0.003 0.000 2.377 103 F HA 0.188 4.715 4.527 0.000 0.000 0.360 103 F C 1.391 177.195 175.800 0.008 0.000 1.147 103 F CA -0.438 57.555 58.000 -0.013 0.000 1.170 103 F CB 0.593 39.577 39.000 -0.027 0.000 1.339 103 F HN 0.376 nan 8.300 nan 0.000 0.552 104 L N 1.298 122.599 121.223 0.131 0.000 2.071 104 L HA 0.145 4.485 4.340 0.000 0.000 0.201 104 L C 1.078 178.015 176.870 0.111 0.000 1.076 104 L CA 0.752 55.651 54.840 0.098 0.000 0.755 104 L CB -0.115 41.978 42.059 0.056 0.000 0.915 104 L HN 0.386 nan 8.230 nan 0.000 0.445 105 R N -0.019 120.540 120.500 0.097 0.000 2.807 105 R HA 0.417 4.757 4.340 0.000 0.000 0.276 105 R C -2.624 173.692 176.300 0.027 0.000 0.979 105 R CA -1.974 54.180 56.100 0.089 0.000 0.928 105 R CB 1.794 32.141 30.300 0.078 0.000 1.191 105 R HN -0.183 nan 8.270 nan 0.000 0.471 106 P HA 0.145 nan 4.420 nan 0.000 0.277 106 P C -1.028 176.032 177.300 -0.400 0.000 1.240 106 P CA -0.321 62.599 63.100 -0.299 0.000 0.798 106 P CB 1.282 32.703 31.700 -0.464 0.000 0.979 107 V N 3.540 123.197 119.914 -0.429 0.000 2.370 107 V HA 0.273 4.393 4.120 0.000 0.000 0.283 107 V C 0.186 176.052 176.094 -0.380 0.000 1.023 107 V CA -0.321 61.804 62.300 -0.292 0.000 0.857 107 V CB 0.157 31.882 31.823 -0.163 0.000 0.985 107 V HN 0.369 nan 8.190 nan 0.000 0.443 108 F N 3.379 123.329 119.950 -0.000 0.000 2.378 108 F HA 0.472 4.999 4.527 0.000 0.000 0.325 108 F C 1.542 177.351 175.800 0.015 0.000 1.097 108 F CA -0.708 57.299 58.000 0.012 0.000 1.079 108 F CB 0.804 39.824 39.000 0.033 0.000 1.240 108 F HN 0.323 nan 8.300 nan 0.000 0.519 109 I N 1.187 121.907 120.570 0.249 0.000 2.479 109 I HA -0.258 3.912 4.170 0.000 0.000 0.258 109 I C 1.946 178.127 176.117 0.108 0.000 1.165 109 I CA 1.749 63.137 61.300 0.146 0.000 1.422 109 I CB -0.544 37.542 38.000 0.143 0.000 1.087 109 I HN 0.775 nan 8.210 nan 0.000 0.441 110 G N -0.863 108.011 108.800 0.123 0.000 3.192 110 G HA2 0.041 4.001 3.960 0.000 0.000 0.239 110 G HA3 0.041 4.001 3.960 0.000 0.000 0.239 110 G C 0.024 174.970 174.900 0.077 0.000 1.084 110 G CA -0.278 44.869 45.100 0.079 0.000 0.784 110 G HN 0.151 nan 8.290 nan 0.000 0.540 111 D N 0.969 121.430 120.400 0.101 0.000 2.382 111 D HA 0.340 4.980 4.640 0.000 0.000 0.240 111 D C -0.048 176.279 176.300 0.046 0.000 1.146 111 D CA 0.748 54.798 54.000 0.083 0.000 0.897 111 D CB 1.214 42.074 40.800 0.100 0.000 1.197 111 D HN -0.140 nan 8.370 nan 0.000 0.432 112 T N 1.739 116.316 114.554 0.038 0.000 2.842 112 T HA 0.447 4.797 4.350 0.000 0.000 0.308 112 T C 0.368 175.079 174.700 0.018 0.000 1.041 112 T CA -0.664 61.450 62.100 0.022 0.000 0.964 112 T CB 0.060 68.941 68.868 0.021 0.000 0.972 112 T HN 0.247 nan 8.240 nan 0.000 0.460 113 I N 0.622 121.196 120.570 0.007 0.000 2.566 113 I HA 0.934 5.104 4.170 0.000 0.000 0.303 113 I C -0.264 175.853 176.117 0.001 0.000 0.983 113 I CA -1.117 60.184 61.300 0.002 0.000 1.235 113 I CB 1.314 39.307 38.000 -0.011 0.000 1.386 113 I HN 0.563 nan 8.210 nan 0.000 0.494 114 A N 4.175 126.998 122.820 0.004 0.000 2.398 114 A HA 0.878 5.198 4.320 0.000 0.000 0.301 114 A C -0.638 176.950 177.584 0.007 0.000 1.041 114 A CA -0.513 51.527 52.037 0.005 0.000 0.711 114 A CB 1.462 20.468 19.000 0.009 0.000 1.240 114 A HN 1.142 nan 8.150 nan 0.000 0.420 115 A N 1.326 124.149 122.820 0.005 0.000 2.337 115 A HA 0.935 5.255 4.320 0.000 0.000 0.331 115 A C 0.077 177.674 177.584 0.022 0.000 1.137 115 A CA 0.047 52.091 52.037 0.011 0.000 0.807 115 A CB 1.152 20.151 19.000 -0.000 0.000 1.250 115 A HN 2.177 nan 8.150 nan 0.000 0.468 116 S N -0.190 115.533 115.700 0.039 0.000 2.546 116 S HA 0.847 5.317 4.470 0.000 0.000 0.274 116 S C -0.643 174.007 174.600 0.083 0.000 1.121 116 S CA -0.086 58.144 58.200 0.051 0.000 0.887 116 S CB 1.671 64.896 63.200 0.042 0.000 1.094 116 S HN 2.120 nan 8.310 nan 0.000 0.474 117 A N 1.282 124.164 122.820 0.102 0.000 2.371 117 A HA 0.837 5.157 4.320 0.000 0.000 0.311 117 A C -0.669 177.002 177.584 0.145 0.000 1.068 117 A CA -0.609 51.522 52.037 0.157 0.000 0.744 117 A CB 1.492 20.610 19.000 0.196 0.000 1.239 117 A HN 0.927 nan 8.150 nan 0.000 0.435 118 E N 2.037 122.310 120.200 0.122 0.000 2.256 118 E HA 0.510 4.860 4.350 0.000 0.000 0.268 118 E C -1.383 175.200 176.600 -0.029 0.000 0.877 118 E CA -0.634 55.799 56.400 0.056 0.000 0.757 118 E CB 1.904 31.615 29.700 0.017 0.000 1.183 118 E HN 0.438 nan 8.360 nan 0.000 0.418 119 V N 5.125 124.969 119.914 -0.117 0.000 2.485 119 V HA 0.007 4.127 4.120 0.000 0.000 0.287 119 V C 1.116 177.075 176.094 -0.226 0.000 1.022 119 V CA 0.357 62.455 62.300 -0.338 0.000 1.067 119 V CB 0.745 32.364 31.823 -0.340 0.000 0.967 119 V HN 0.672 nan 8.190 nan 0.000 0.479 120 V N 1.341 121.111 119.914 -0.239 0.000 3.548 120 V HA 0.508 4.628 4.120 0.000 0.000 0.279 120 V C 0.286 176.297 176.094 -0.138 0.000 1.446 120 V CA 0.335 62.546 62.300 -0.148 0.000 1.023 120 V CB 0.170 31.931 31.823 -0.103 0.000 0.820 120 V HN 0.840 nan 8.190 nan 0.000 0.438 121 E N 0.484 120.576 120.200 -0.179 0.000 2.388 121 E HA 0.554 4.904 4.350 0.000 0.000 0.280 121 E C -1.801 174.726 176.600 -0.121 0.000 1.019 121 E CA -0.768 55.558 56.400 -0.124 0.000 0.806 121 E CB 2.252 31.901 29.700 -0.084 0.000 1.246 121 E HN 0.364 nan 8.360 nan 0.000 0.443 122 K N 2.526 122.896 120.400 -0.049 0.000 2.535 122 K HA 0.365 4.685 4.320 0.000 0.000 0.250 122 K C -1.312 175.375 176.600 0.146 0.000 0.948 122 K CA -0.665 55.662 56.287 0.067 0.000 0.796 122 K CB 2.323 34.784 32.500 -0.065 0.000 1.216 122 K HN 0.393 nan 8.250 nan 0.000 0.432 123 Q N 1.557 121.471 119.800 0.191 0.000 2.323 123 Q HA 0.186 4.526 4.340 0.000 0.000 0.271 123 Q C -1.466 174.553 176.000 0.032 0.000 1.048 123 Q CA -0.945 54.916 55.803 0.096 0.000 0.792 123 Q CB 2.540 31.285 28.738 0.013 0.000 1.280 123 Q HN 0.522 nan 8.270 nan 0.000 0.441 124 D N 0.436 120.857 120.400 0.036 0.000 2.382 124 D HA 0.059 4.699 4.640 0.000 0.000 0.240 124 D C -0.614 175.661 176.300 -0.042 0.000 1.146 124 D CA 0.379 54.332 54.000 -0.078 0.000 0.897 124 D CB 0.614 41.414 40.800 0.001 0.000 1.197 124 D HN 0.410 nan 8.370 nan 0.000 0.432 125 F N 1.095 120.887 119.950 -0.263 0.000 2.495 125 F HA 0.214 4.741 4.527 0.000 0.000 0.272 125 F C -0.015 175.718 175.800 -0.112 0.000 0.919 125 F CA 0.383 58.267 58.000 -0.193 0.000 1.178 125 F CB 0.376 39.227 39.000 -0.248 0.000 1.030 125 F HN 0.545 nan 8.300 nan 0.000 0.777 126 D N -0.785 119.585 120.400 -0.049 0.000 2.825 126 D HA 0.065 4.705 4.640 0.000 0.000 0.327 126 D C 0.270 176.551 176.300 -0.032 0.000 1.277 126 D CA -0.047 53.895 54.000 -0.098 0.000 0.950 126 D CB 0.229 40.991 40.800 -0.063 0.000 1.438 126 D HN 0.105 nan 8.370 nan 0.000 0.526 127 E N 0.342 120.528 120.200 -0.022 0.000 2.418 127 E HA -0.110 4.240 4.350 0.000 0.000 0.197 127 E C 0.740 177.346 176.600 0.011 0.000 1.026 127 E CA 0.965 57.361 56.400 -0.007 0.000 0.862 127 E CB -0.126 29.569 29.700 -0.007 0.000 0.799 127 E HN 0.468 nan 8.360 nan 0.000 0.518 128 K N 0.411 120.828 120.400 0.027 0.000 2.373 128 K HA 0.151 4.471 4.320 0.000 0.000 0.200 128 K C 0.197 176.820 176.600 0.038 0.000 1.054 128 K CA 0.429 56.742 56.287 0.042 0.000 1.065 128 K CB 0.819 33.352 32.500 0.056 0.000 0.886 128 K HN 0.212 nan 8.250 nan 0.000 0.546 129 S N -1.022 114.682 115.700 0.006 0.000 2.611 129 S HA 0.680 5.150 4.470 0.000 0.000 0.268 129 S C -0.639 173.794 174.600 -0.279 0.000 1.156 129 S CA -0.860 57.285 58.200 -0.091 0.000 0.817 129 S CB 1.882 65.061 63.200 -0.035 0.000 1.122 129 S HN 0.091 nan 8.310 nan 0.000 0.466 130 G N -0.188 108.219 108.800 -0.654 0.000 2.672 130 G HA2 0.716 4.676 3.960 0.000 0.000 0.292 130 G HA3 0.716 4.676 3.960 0.000 0.000 0.292 130 G C -0.767 173.712 174.900 -0.702 0.000 1.375 130 G CA -0.339 44.132 45.100 -1.048 0.000 0.890 130 G HN 1.790 nan 8.290 nan 0.000 0.476 131 V N -1.044 118.579 119.914 -0.485 0.000 2.427 131 V HA 0.809 4.929 4.120 0.000 0.000 0.286 131 V C -0.314 175.748 176.094 -0.053 0.000 1.034 131 V CA -0.904 61.182 62.300 -0.357 0.000 0.893 131 V CB 1.202 32.639 31.823 -0.644 0.000 0.982 131 V HN 0.521 nan 8.190 nan 0.000 0.452 132 V N 3.918 123.833 119.914 0.000 0.000 2.459 132 V HA 0.528 4.648 4.120 0.000 0.000 0.295 132 V C 0.450 176.439 176.094 -0.175 0.000 1.029 132 V CA -0.098 62.162 62.300 -0.067 0.000 0.874 132 V CB 1.860 33.627 31.823 -0.093 0.000 0.985 132 V HN 1.074 nan 8.190 nan 0.000 0.438 133 T N 4.635 119.010 114.554 -0.298 0.000 2.794 133 T HA 0.656 5.006 4.350 0.000 0.000 0.280 133 T C -1.052 173.354 174.700 -0.491 0.000 0.987 133 T CA -0.140 61.811 62.100 -0.248 0.000 0.993 133 T CB 0.654 69.447 68.868 -0.126 0.000 0.939 133 T HN 0.429 nan 8.240 nan 0.000 0.449 134 Y N 1.344 121.367 120.300 -0.463 0.000 2.468 134 Y HA 0.527 5.077 4.550 0.000 0.000 0.342 134 Y C 0.433 176.106 175.900 -0.378 0.000 1.021 134 Y CA -1.207 56.581 58.100 -0.521 0.000 1.079 134 Y CB 1.465 39.371 38.460 -0.924 0.000 1.226 134 Y HN 0.389 nan 8.280 nan 0.000 0.460 135 K N 2.962 123.342 120.400 -0.033 0.000 2.240 135 K HA 0.498 4.818 4.320 0.000 0.000 0.271 135 K C -1.654 175.008 176.600 0.103 0.000 1.018 135 K CA -0.736 55.565 56.287 0.024 0.000 0.874 135 K CB 0.757 33.261 32.500 0.006 0.000 1.098 135 K HN 0.638 nan 8.250 nan 0.000 0.458 136 L N 3.638 124.961 121.223 0.167 0.000 2.309 136 L HA 0.395 4.735 4.340 0.000 0.000 0.282 136 L C -1.049 175.875 176.870 0.091 0.000 1.036 136 L CA 0.247 55.200 54.840 0.187 0.000 0.806 136 L CB 1.396 43.616 42.059 0.269 0.000 1.220 136 L HN 0.690 nan 8.230 nan 0.000 0.429 137 E N 3.507 123.748 120.200 0.069 0.000 2.246 137 E HA 0.558 4.908 4.350 0.000 0.000 0.266 137 E C -1.647 174.971 176.600 0.030 0.000 0.880 137 E CA -0.680 55.744 56.400 0.039 0.000 0.762 137 E CB 2.349 32.070 29.700 0.034 0.000 1.180 137 E HN 0.418 nan 8.360 nan 0.000 0.416 138 V N 3.532 123.458 119.914 0.020 0.000 2.487 138 V HA 0.449 4.569 4.120 0.000 0.000 0.298 138 V C -0.357 175.747 176.094 0.017 0.000 1.028 138 V CA -0.783 61.526 62.300 0.014 0.000 0.860 138 V CB 1.640 33.467 31.823 0.007 0.000 0.991 138 V HN 0.563 nan 8.190 nan 0.000 0.427 139 K N 2.853 123.263 120.400 0.017 0.000 2.385 139 K HA 0.563 4.883 4.320 0.000 0.000 0.248 139 K C -0.559 176.054 176.600 0.022 0.000 0.955 139 K CA -0.878 55.422 56.287 0.022 0.000 0.816 139 K CB 2.143 34.657 32.500 0.023 0.000 1.250 139 K HN 0.842 nan 8.250 nan 0.000 0.434 140 N N 0.141 118.859 118.700 0.030 0.000 2.476 140 N HA -0.058 4.682 4.740 0.000 0.000 0.287 140 N C 0.879 176.410 175.510 0.035 0.000 1.262 140 N CA -0.430 52.641 53.050 0.035 0.000 0.980 140 N CB 0.239 38.757 38.487 0.052 0.000 1.163 140 N HN 0.525 nan 8.380 nan 0.000 0.592 141 Q N -0.059 119.763 119.800 0.038 0.000 2.248 141 Q HA -0.241 4.099 4.340 0.000 0.000 0.208 141 Q C 0.213 176.232 176.000 0.032 0.000 0.984 141 Q CA 1.567 57.390 55.803 0.033 0.000 0.875 141 Q CB -0.483 28.276 28.738 0.034 0.000 0.910 141 Q HN 0.875 nan 8.270 nan 0.000 0.433 142 R N -0.554 119.969 120.500 0.039 0.000 2.694 142 R HA 0.473 4.813 4.340 0.000 0.000 0.334 142 R C 0.826 177.146 176.300 0.033 0.000 1.143 142 R CA 0.213 56.334 56.100 0.035 0.000 1.073 142 R CB -0.091 30.233 30.300 0.039 0.000 1.366 142 R HN 0.222 nan 8.270 nan 0.000 0.577 143 G N 0.767 109.585 108.800 0.030 0.000 2.257 143 G HA2 -0.375 3.585 3.960 0.000 0.000 0.267 143 G HA3 -0.375 3.585 3.960 0.000 0.000 0.267 143 G C -0.106 174.812 174.900 0.031 0.000 0.984 143 G CA 0.499 45.615 45.100 0.028 0.000 0.626 143 G HN 0.573 nan 8.290 nan 0.000 0.540 144 E N -0.151 120.072 120.200 0.038 0.000 2.413 144 E HA 0.376 4.726 4.350 0.000 0.000 0.263 144 E C 0.094 176.716 176.600 0.038 0.000 1.015 144 E CA -0.525 55.900 56.400 0.042 0.000 0.916 144 E CB 1.032 30.765 29.700 0.055 0.000 0.947 144 E HN 0.208 nan 8.360 nan 0.000 0.440 145 L N 4.665 125.910 121.223 0.035 0.000 2.283 145 L HA 0.015 4.355 4.340 0.000 0.000 0.287 145 L C 0.611 177.503 176.870 0.036 0.000 1.073 145 L CA 0.200 55.058 54.840 0.031 0.000 0.822 145 L CB 1.064 43.139 42.059 0.026 0.000 1.186 145 L HN 0.569 nan 8.230 nan 0.000 0.436 146 V N 3.509 123.442 119.914 0.033 0.000 2.825 146 V HA 0.302 4.422 4.120 0.000 0.000 0.246 146 V C 0.389 176.512 176.094 0.047 0.000 1.068 146 V CA 0.430 62.754 62.300 0.039 0.000 1.088 146 V CB -0.105 31.733 31.823 0.024 0.000 0.733 146 V HN 0.576 nan 8.190 nan 0.000 0.468 147 L N -0.571 120.668 121.223 0.026 0.000 2.466 147 L HA 0.775 5.115 4.340 0.000 0.000 0.258 147 L C -1.007 175.847 176.870 -0.026 0.000 0.973 147 L CA -0.004 54.836 54.840 -0.001 0.000 0.826 147 L CB 2.337 44.409 42.059 0.021 0.000 1.372 147 L HN 0.124 nan 8.230 nan 0.000 0.409 148 T N 2.568 117.079 114.554 -0.071 0.000 2.912 148 T HA 0.922 5.272 4.350 0.000 0.000 0.299 148 T C -1.389 173.270 174.700 -0.069 0.000 1.052 148 T CA 0.188 62.263 62.100 -0.042 0.000 0.996 148 T CB 1.644 70.496 68.868 -0.027 0.000 1.070 148 T HN 1.021 nan 8.240 nan 0.000 0.465 149 A N 2.864 125.684 122.820 0.000 0.000 2.610 149 A HA 0.818 5.138 4.320 0.000 0.000 0.291 149 A C -2.320 175.334 177.584 0.117 0.000 1.086 149 A CA -0.612 51.443 52.037 0.029 0.000 0.677 149 A CB 1.515 20.532 19.000 0.029 0.000 1.278 149 A HN 0.699 nan 8.150 nan 0.000 0.414 150 L N 1.682 122.983 121.223 0.130 0.000 2.376 150 L HA 0.740 5.080 4.340 0.000 0.000 0.275 150 L C -1.024 175.993 176.870 0.246 0.000 0.987 150 L CA -0.295 54.624 54.840 0.131 0.000 0.828 150 L CB 1.196 43.292 42.059 0.062 0.000 1.249 150 L HN 0.781 nan 8.230 nan 0.000 0.409 151 Y N 1.444 121.848 120.300 0.173 0.000 2.581 151 Y HA 0.915 5.465 4.550 0.000 0.000 0.345 151 Y C -0.677 175.422 175.900 0.331 0.000 1.036 151 Y CA -1.145 57.114 58.100 0.266 0.000 1.042 151 Y CB 1.881 40.535 38.460 0.324 0.000 1.289 151 Y HN 0.517 nan 8.280 nan 0.000 0.471 152 S N 1.171 117.177 115.700 0.510 0.000 2.549 152 S HA 0.961 5.431 4.470 0.000 0.000 0.280 152 S C -1.170 173.731 174.600 0.502 0.000 1.109 152 S CA -0.444 57.977 58.200 0.369 0.000 0.905 152 S CB 1.643 64.975 63.200 0.220 0.000 1.081 152 S HN 1.474 nan 8.310 nan 0.000 0.477 153 A N 1.841 124.870 122.820 0.349 0.000 2.374 153 A HA 0.792 5.112 4.320 0.000 0.000 0.317 153 A C -0.979 176.669 177.584 0.106 0.000 1.094 153 A CA -0.864 51.340 52.037 0.280 0.000 0.765 153 A CB 1.312 20.423 19.000 0.185 0.000 1.268 153 A HN 1.078 nan 8.150 nan 0.000 0.438 154 L N 3.750 125.016 121.223 0.073 0.000 2.257 154 L HA 0.668 5.008 4.340 0.000 0.000 0.290 154 L C -0.605 176.237 176.870 -0.047 0.000 1.044 154 L CA -0.606 54.163 54.840 -0.118 0.000 0.810 154 L CB 0.215 42.196 42.059 -0.131 0.000 1.193 154 L HN 0.694 nan 8.230 nan 0.000 0.425 155 I N 1.659 122.197 120.570 -0.054 0.000 2.569 155 I HA 0.543 4.713 4.170 0.000 0.000 0.296 155 I C -0.282 175.843 176.117 0.013 0.000 1.028 155 I CA -1.095 60.212 61.300 0.012 0.000 1.082 155 I CB 1.699 39.748 38.000 0.081 0.000 1.264 155 I HN 0.604 nan 8.210 nan 0.000 0.429 156 R N 4.209 124.739 120.500 0.050 0.000 2.679 156 R HA 0.212 4.552 4.340 0.000 0.000 0.268 156 R C -0.533 175.910 176.300 0.238 0.000 1.044 156 R CA 0.249 56.417 56.100 0.113 0.000 1.105 156 R CB 0.634 31.014 30.300 0.134 0.000 0.989 156 R HN 0.665 nan 8.270 nan 0.000 0.447 157 K N 1.780 122.305 120.400 0.208 0.000 2.098 157 K HA 0.184 4.504 4.320 0.000 0.000 0.261 157 K C -0.384 176.322 176.600 0.176 0.000 0.987 157 K CA -0.602 55.827 56.287 0.238 0.000 0.916 157 K CB 1.425 34.004 32.500 0.131 0.000 1.039 157 K HN 0.611 nan 8.250 nan 0.000 0.455 158 T N 4.095 118.632 114.554 -0.028 0.000 2.934 158 T HA 0.039 4.389 4.350 0.000 0.000 0.306 158 T C -1.459 173.077 174.700 -0.274 0.000 1.042 158 T CA -0.917 60.852 62.100 -0.552 0.000 1.145 158 T CB -0.024 68.552 68.868 -0.487 0.000 0.982 158 T HN 0.488 nan 8.240 nan 0.000 0.544 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 63.027 63.100 -0.121 0.000 0.800 159 P CB 0.000 31.656 31.700 -0.074 0.000 0.726