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 1e2y_1_J DATA FIRST_RESID 5 DATA SEQUENCE AAKLNHPAPE FDDXALXPNG TFKKVSLSSY KGKYVVLFFY PXDFTFVCPT DATA SEQUENCE EIIQFSDDAK RFAEINTEVI SCSCDSEYSH LQWTSVDRKK GGLGPXAIPX DATA SEQUENCE LADKTKAIAR AYGVLDEDSG VAYRGVFIID PNGKLRQIII NDXPIGRNVE DATA SEQUENCE EVIRLVEALQ FVEEHG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.522 177.584 -0.104 0.000 1.274 5 A CA 0.000 51.999 52.037 -0.062 0.000 0.836 5 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 6 A N 2.239 124.997 122.820 -0.104 0.000 2.410 6 A HA 0.696 5.016 4.320 -0.000 0.000 0.289 6 A C -0.373 177.202 177.584 -0.014 0.000 1.200 6 A CA -0.418 51.530 52.037 -0.148 0.000 0.751 6 A CB 0.540 19.347 19.000 -0.321 0.000 1.161 6 A HN 0.689 nan 8.150 nan 0.000 0.459 7 K N 1.172 121.608 120.400 0.060 0.000 2.139 7 K HA 0.632 4.952 4.320 -0.000 0.000 0.243 7 K C -0.701 175.969 176.600 0.117 0.000 0.983 7 K CA -0.911 55.458 56.287 0.137 0.000 0.890 7 K CB 1.167 33.854 32.500 0.311 0.000 1.090 7 K HN 0.445 nan 8.250 nan 0.000 0.445 8 L N 2.474 123.731 121.223 0.057 0.000 2.436 8 L HA 0.076 4.416 4.340 -0.000 0.000 0.265 8 L C 0.666 177.464 176.870 -0.120 0.000 1.168 8 L CA 0.659 55.508 54.840 0.015 0.000 0.815 8 L CB -0.135 41.933 42.059 0.015 0.000 1.109 8 L HN 0.661 nan 8.230 nan 0.000 0.462 9 N N 0.598 119.254 118.700 -0.074 0.000 2.713 9 N HA -0.235 4.505 4.740 -0.000 0.000 0.251 9 N C -0.554 174.843 175.510 -0.190 0.000 1.117 9 N CA 0.835 53.805 53.050 -0.133 0.000 0.770 9 N CB -1.043 37.336 38.487 -0.181 0.000 1.137 9 N HN 0.563 nan 8.380 nan 0.000 0.566 10 H N -0.461 118.620 119.070 0.020 0.000 2.637 10 H HA 0.327 4.883 4.556 0.000 0.000 0.363 10 H C -2.142 173.186 175.328 -0.002 0.000 1.131 10 H CA -1.703 54.347 56.048 0.003 0.000 1.183 10 H CB 1.543 31.300 29.762 -0.008 0.000 1.637 10 H HN -0.080 nan 8.280 nan 0.000 0.531 11 P HA -0.037 nan 4.420 nan 0.000 0.255 11 P C -0.053 177.266 177.300 0.033 0.000 1.161 11 P CA 0.103 63.236 63.100 0.056 0.000 0.768 11 P CB 0.046 31.761 31.700 0.025 0.000 0.746 12 A N 6.669 129.516 122.820 0.046 0.000 2.547 12 A HA 0.175 4.495 4.320 -0.000 0.000 0.233 12 A C -1.837 175.738 177.584 -0.014 0.000 1.067 12 A CA -0.787 51.272 52.037 0.037 0.000 0.763 12 A CB -1.489 17.613 19.000 0.171 0.000 1.007 12 A HN 0.425 nan 8.150 nan 0.000 0.506 13 P HA 0.181 nan 4.420 nan 0.000 0.263 13 P C -0.297 177.060 177.300 0.096 0.000 1.195 13 P CA 0.158 63.183 63.100 -0.125 0.000 0.762 13 P CB 0.491 31.921 31.700 -0.451 0.000 0.799 14 E N 3.759 123.977 120.200 0.030 0.000 2.384 14 E HA 0.252 4.602 4.350 -0.000 0.000 0.266 14 E C -0.971 175.690 176.600 0.101 0.000 1.012 14 E CA -0.006 56.386 56.400 -0.014 0.000 0.901 14 E CB -0.119 29.552 29.700 -0.048 0.000 0.967 14 E HN 0.294 nan 8.360 nan 0.000 0.435 15 F N 1.656 121.653 119.950 0.078 0.000 2.532 15 F HA 0.657 5.184 4.527 -0.000 0.000 0.321 15 F C -0.828 174.996 175.800 0.039 0.000 1.089 15 F CA -1.256 56.780 58.000 0.061 0.000 0.926 15 F CB 1.763 40.789 39.000 0.044 0.000 1.168 15 F HN 0.224 nan 8.300 nan 0.000 0.459 16 D N 2.483 123.036 120.400 0.255 0.000 2.319 16 D HA 0.257 4.897 4.640 -0.000 0.000 0.237 16 D C -1.899 174.484 176.300 0.139 0.000 1.353 16 D CA 0.163 54.253 54.000 0.150 0.000 0.992 16 D CB 1.206 42.038 40.800 0.053 0.000 1.368 16 D HN 0.805 nan 8.370 nan 0.000 0.564 23 N N 0.978 119.687 118.700 0.014 0.000 2.004 23 N HA -0.029 4.711 4.740 -0.000 0.000 0.196 23 N C 1.317 176.812 175.510 -0.025 0.000 1.064 23 N CA 2.330 55.376 53.050 -0.006 0.000 0.855 23 N CB -0.870 37.611 38.487 -0.010 0.000 1.056 23 N HN 0.349 nan 8.380 nan 0.000 0.423 24 G N -1.115 107.658 108.800 -0.045 0.000 4.616 24 G HA2 0.034 3.994 3.960 -0.000 0.000 0.214 24 G HA3 0.034 3.994 3.960 -0.000 0.000 0.214 24 G C -0.187 174.589 174.900 -0.207 0.000 0.653 24 G CA 0.026 45.062 45.100 -0.107 0.000 0.816 24 G HN 0.452 nan 8.290 nan 0.000 0.601 25 T N 0.886 115.370 114.554 -0.117 0.000 2.788 25 T HA 0.576 4.926 4.350 -0.000 0.000 0.287 25 T C -0.784 173.914 174.700 -0.003 0.000 1.007 25 T CA 0.175 62.206 62.100 -0.116 0.000 1.005 25 T CB 1.224 70.084 68.868 -0.014 0.000 1.012 25 T HN -0.026 nan 8.240 nan 0.000 0.530 26 F N 1.639 121.581 119.950 -0.014 0.000 2.382 26 F HA 0.522 5.049 4.527 -0.000 0.000 0.361 26 F C 0.385 176.194 175.800 0.015 0.000 1.109 26 F CA -1.335 56.662 58.000 -0.005 0.000 1.031 26 F CB 1.059 40.043 39.000 -0.026 0.000 1.234 26 F HN 0.364 nan 8.300 nan 0.000 0.445 27 K N 3.083 123.613 120.400 0.217 0.000 2.371 27 K HA 0.388 4.708 4.320 -0.000 0.000 0.251 27 K C -0.822 175.837 176.600 0.099 0.000 0.934 27 K CA -0.886 55.477 56.287 0.127 0.000 0.798 27 K CB 1.973 34.531 32.500 0.096 0.000 1.204 27 K HN 0.517 nan 8.250 nan 0.000 0.427 28 K N 3.555 124.000 120.400 0.075 0.000 2.310 28 K HA 0.180 4.500 4.320 -0.000 0.000 0.290 28 K C -0.991 175.658 176.600 0.082 0.000 1.077 28 K CA -0.504 55.823 56.287 0.067 0.000 0.922 28 K CB 0.762 33.292 32.500 0.048 0.000 1.057 28 K HN 0.307 nan 8.250 nan 0.000 0.479 29 V N 3.211 123.200 119.914 0.126 0.000 2.539 29 V HA 0.318 4.438 4.120 -0.000 0.000 0.292 29 V C -0.044 176.173 176.094 0.206 0.000 1.045 29 V CA -0.637 61.768 62.300 0.176 0.000 0.945 29 V CB 1.480 33.467 31.823 0.273 0.000 0.993 29 V HN 0.888 nan 8.190 nan 0.000 0.464 30 S N 3.573 119.338 115.700 0.107 0.000 2.542 30 S HA 0.450 4.920 4.470 -0.000 0.000 0.293 30 S C 0.330 174.758 174.600 -0.286 0.000 1.089 30 S CA -0.629 57.520 58.200 -0.085 0.000 0.961 30 S CB 1.736 64.889 63.200 -0.078 0.000 1.062 30 S HN 0.640 nan 8.310 nan 0.000 0.483 31 L N 4.126 124.785 121.223 -0.940 0.000 2.265 31 L HA 0.011 4.351 4.340 -0.000 0.000 0.215 31 L C 2.376 179.132 176.870 -0.190 0.000 1.117 31 L CA 2.549 56.893 54.840 -0.826 0.000 0.782 31 L CB -0.763 40.636 42.059 -1.101 0.000 0.914 31 L HN 0.943 nan 8.230 nan 0.000 0.441 32 S N -2.537 113.065 115.700 -0.162 0.000 2.453 32 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 32 S C 1.946 176.529 174.600 -0.027 0.000 1.005 32 S CA 0.921 59.080 58.200 -0.068 0.000 0.949 32 S CB -0.608 62.549 63.200 -0.072 0.000 0.774 32 S HN 0.495 nan 8.310 nan 0.000 0.510 33 S N 1.151 116.829 115.700 -0.036 0.000 2.383 33 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 33 S C 1.043 175.562 174.600 -0.134 0.000 1.030 33 S CA 1.315 59.447 58.200 -0.113 0.000 1.002 33 S CB -0.594 62.481 63.200 -0.209 0.000 0.829 33 S HN 0.749 nan 8.310 nan 0.000 0.467 34 Y N 1.289 121.562 120.300 -0.043 0.000 2.529 34 Y HA 0.250 4.800 4.550 0.000 0.000 0.290 34 Y C 0.889 176.774 175.900 -0.024 0.000 1.177 34 Y CA -0.277 57.816 58.100 -0.013 0.000 1.305 34 Y CB -0.337 38.131 38.460 0.013 0.000 1.047 34 Y HN 0.048 nan 8.280 nan 0.000 0.522 35 K N 0.946 121.394 120.400 0.081 0.000 2.367 35 K HA 0.169 4.489 4.320 -0.000 0.000 0.275 35 K C 0.948 177.562 176.600 0.023 0.000 1.125 35 K CA 1.185 57.490 56.287 0.031 0.000 1.133 35 K CB -0.527 31.973 32.500 -0.000 0.000 0.875 35 K HN 0.545 nan 8.250 nan 0.000 0.467 36 G N 3.594 112.406 108.800 0.019 0.000 3.211 36 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.202 36 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.202 36 G C -0.512 174.408 174.900 0.035 0.000 1.035 36 G CA -0.517 44.593 45.100 0.017 0.000 0.846 36 G HN 0.526 nan 8.290 nan 0.000 0.464 37 K N -0.285 120.161 120.400 0.078 0.000 2.306 37 K HA 0.687 5.007 4.320 -0.000 0.000 0.236 37 K C -1.081 175.575 176.600 0.094 0.000 1.013 37 K CA -0.983 55.386 56.287 0.137 0.000 0.857 37 K CB 1.589 34.215 32.500 0.209 0.000 1.214 37 K HN 0.045 nan 8.250 nan 0.000 0.449 38 Y N 0.373 120.733 120.300 0.101 0.000 2.304 38 Y HA 0.242 4.792 4.550 -0.000 0.000 0.327 38 Y C 0.100 176.028 175.900 0.047 0.000 1.209 38 Y CA -0.339 57.809 58.100 0.081 0.000 1.299 38 Y CB 1.137 39.651 38.460 0.091 0.000 1.249 38 Y HN 0.090 nan 8.280 nan 0.000 0.519 39 V N 3.431 123.426 119.914 0.134 0.000 2.680 39 V HA 0.454 4.574 4.120 -0.000 0.000 0.309 39 V C -0.900 175.193 176.094 -0.002 0.000 1.052 39 V CA -1.033 61.254 62.300 -0.021 0.000 0.908 39 V CB 1.952 33.676 31.823 -0.164 0.000 1.001 39 V HN 0.415 nan 8.190 nan 0.000 0.431 40 V N 5.286 125.141 119.914 -0.099 0.000 2.326 40 V HA 0.424 4.544 4.120 -0.000 0.000 0.281 40 V C -0.532 175.514 176.094 -0.080 0.000 1.015 40 V CA -0.395 61.858 62.300 -0.080 0.000 0.823 40 V CB 1.412 33.094 31.823 -0.236 0.000 1.009 40 V HN 0.665 nan 8.190 nan 0.000 0.436 41 L N 7.752 128.951 121.223 -0.040 0.000 2.295 41 L HA 0.823 5.163 4.340 -0.000 0.000 0.285 41 L C -0.796 176.046 176.870 -0.048 0.000 1.035 41 L CA -0.027 54.688 54.840 -0.208 0.000 0.806 41 L CB 1.107 42.938 42.059 -0.379 0.000 1.214 41 L HN 0.552 nan 8.230 nan 0.000 0.426 42 F N 3.128 122.798 119.950 -0.467 0.000 2.588 42 F HA 0.784 5.311 4.527 0.000 0.000 0.310 42 F C -1.681 173.932 175.800 -0.312 0.000 1.082 42 F CA -1.488 56.341 58.000 -0.284 0.000 0.929 42 F CB 0.803 39.500 39.000 -0.506 0.000 1.254 42 F HN 0.255 nan 8.300 nan 0.000 0.455 43 F N 2.121 122.004 119.950 -0.113 0.000 2.523 43 F HA 0.745 5.272 4.527 -0.000 0.000 0.329 43 F C -0.624 175.178 175.800 0.004 0.000 1.061 43 F CA -1.295 56.584 58.000 -0.202 0.000 0.967 43 F CB 1.765 40.701 39.000 -0.106 0.000 1.218 43 F HN 0.627 nan 8.300 nan 0.000 0.480 44 Y N -1.019 119.325 120.300 0.073 0.000 2.513 44 Y HA 0.745 5.295 4.550 -0.000 0.000 0.340 44 Y C -3.252 172.666 175.900 0.029 0.000 1.055 44 Y CA -3.341 54.796 58.100 0.061 0.000 1.020 44 Y CB 0.470 38.958 38.460 0.045 0.000 1.301 44 Y HN 0.290 nan 8.280 nan 0.000 0.453 48 F N 2.105 121.587 119.950 -0.781 0.000 2.640 48 F HA 0.380 4.907 4.527 0.000 0.000 0.354 48 F C 0.313 176.029 175.800 -0.140 0.000 1.213 48 F CA 0.254 57.902 58.000 -0.587 0.000 1.314 48 F CB 0.329 39.150 39.000 -0.299 0.000 1.679 48 F HN -0.349 nan 8.300 nan 0.000 0.622 49 T N 3.176 117.738 114.554 0.014 0.000 2.762 49 T HA 0.110 4.460 4.350 -0.000 0.000 0.303 49 T C 1.361 176.257 174.700 0.328 0.000 0.977 49 T CA -0.512 61.748 62.100 0.267 0.000 0.961 49 T CB 0.059 68.998 68.868 0.118 0.000 0.944 49 T HN 0.385 nan 8.240 nan 0.000 0.481 50 F N 3.519 123.544 119.950 0.125 0.000 2.076 50 F HA -0.205 4.322 4.527 0.000 0.000 0.294 50 F C 0.623 176.498 175.800 0.126 0.000 1.078 50 F CA 0.776 58.853 58.000 0.128 0.000 1.247 50 F CB -1.734 37.318 39.000 0.086 0.000 0.984 50 F HN 0.310 nan 8.300 nan 0.000 0.491 51 V N -5.255 114.305 119.914 -0.591 0.000 2.864 51 V HA 0.635 4.755 4.120 -0.000 0.000 0.314 51 V C 0.225 176.159 176.094 -0.267 0.000 1.073 51 V CA -1.116 60.949 62.300 -0.393 0.000 0.956 51 V CB 0.892 32.412 31.823 -0.505 0.000 1.023 51 V HN 0.524 nan 8.190 nan 0.000 0.435 52 C N 2.207 121.447 119.300 -0.100 0.000 4.658 52 C HA -0.050 4.410 4.460 -0.000 0.000 0.275 52 C C -1.266 173.756 174.990 0.053 0.000 1.064 52 C CA 0.323 59.324 59.018 -0.028 0.000 2.377 52 C CB -2.323 25.383 27.740 -0.057 0.000 1.602 52 C HN 0.928 nan 8.230 nan 0.000 0.653 53 P HA -0.001 nan 4.420 nan 0.000 0.214 53 P C 1.678 178.958 177.300 -0.033 0.000 1.152 53 P CA 2.412 65.515 63.100 0.006 0.000 0.874 53 P CB -0.074 31.591 31.700 -0.058 0.000 0.782 54 T N 0.660 115.198 114.554 -0.026 0.000 2.634 54 T HA -0.338 4.012 4.350 -0.000 0.000 0.256 54 T C 1.642 176.339 174.700 -0.004 0.000 1.131 54 T CA 2.236 64.320 62.100 -0.027 0.000 1.149 54 T CB -1.237 67.617 68.868 -0.024 0.000 0.849 54 T HN 0.317 nan 8.240 nan 0.000 0.457 55 E N 0.820 121.042 120.200 0.038 0.000 2.023 55 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 55 E C 2.301 179.027 176.600 0.210 0.000 1.003 55 E CA 1.552 58.018 56.400 0.109 0.000 0.809 55 E CB -0.341 29.454 29.700 0.159 0.000 0.755 55 E HN 0.635 nan 8.360 nan 0.000 0.449 56 I N 0.917 121.594 120.570 0.178 0.000 2.151 56 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 56 I C 2.536 178.746 176.117 0.154 0.000 1.080 56 I CA 1.222 62.650 61.300 0.213 0.000 1.339 56 I CB -0.430 37.528 38.000 -0.070 0.000 1.039 56 I HN 0.242 nan 8.210 nan 0.000 0.409 57 I N -0.025 120.553 120.570 0.013 0.000 2.127 57 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 57 I C 2.760 178.881 176.117 0.006 0.000 1.075 57 I CA 1.231 62.517 61.300 -0.024 0.000 1.334 57 I CB -0.559 37.394 38.000 -0.079 0.000 1.040 57 I HN 0.323 nan 8.210 nan 0.000 0.405 58 Q N 0.427 120.209 119.800 -0.030 0.000 2.156 58 Q HA -0.256 4.084 4.340 -0.000 0.000 0.211 58 Q C 2.188 178.102 176.000 -0.143 0.000 0.995 58 Q CA 2.155 57.886 55.803 -0.120 0.000 0.877 58 Q CB -0.513 28.098 28.738 -0.211 0.000 0.920 58 Q HN 0.458 nan 8.270 nan 0.000 0.416 59 F N -0.197 119.683 119.950 -0.117 0.000 2.075 59 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 59 F C 2.891 178.686 175.800 -0.008 0.000 1.113 59 F CA 1.421 59.348 58.000 -0.121 0.000 1.218 59 F CB -0.839 37.898 39.000 -0.438 0.000 0.984 59 F HN 0.025 nan 8.300 nan 0.000 0.472 60 S N -0.158 115.654 115.700 0.188 0.000 2.374 60 S HA -0.226 4.244 4.470 -0.000 0.000 0.227 60 S C 1.824 176.472 174.600 0.079 0.000 1.037 60 S CA 1.969 60.240 58.200 0.119 0.000 1.024 60 S CB -0.464 62.771 63.200 0.058 0.000 0.861 60 S HN 0.299 nan 8.310 nan 0.000 0.456 61 D N 1.079 121.501 120.400 0.037 0.000 2.077 61 D HA -0.053 4.587 4.640 -0.000 0.000 0.196 61 D C 1.328 177.639 176.300 0.018 0.000 0.986 61 D CA 1.358 55.363 54.000 0.008 0.000 0.829 61 D CB -0.888 39.894 40.800 -0.030 0.000 0.983 61 D HN 0.478 nan 8.370 nan 0.000 0.453 62 D N 0.413 120.815 120.400 0.003 0.000 2.403 62 D HA 0.005 4.645 4.640 -0.000 0.000 0.227 62 D C 1.681 178.071 176.300 0.151 0.000 0.995 62 D CA 0.522 54.513 54.000 -0.014 0.000 0.928 62 D CB 0.003 40.722 40.800 -0.134 0.000 0.887 62 D HN 0.133 nan 8.370 nan 0.000 0.529 63 A N 0.711 123.651 122.820 0.201 0.000 1.892 63 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 63 A C 2.093 179.800 177.584 0.204 0.000 1.188 63 A CA 1.506 53.694 52.037 0.252 0.000 0.631 63 A CB -0.305 18.793 19.000 0.163 0.000 0.822 63 A HN 0.038 nan 8.150 nan 0.000 0.447 64 K N -0.403 120.063 120.400 0.110 0.000 1.991 64 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 64 K C 2.244 178.879 176.600 0.058 0.000 1.049 64 K CA 1.890 58.220 56.287 0.071 0.000 0.932 64 K CB -0.368 32.151 32.500 0.032 0.000 0.717 64 K HN 0.457 nan 8.250 nan 0.000 0.441 65 R N -1.035 119.466 120.500 0.002 0.000 2.117 65 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 65 R C 2.012 178.265 176.300 -0.078 0.000 1.143 65 R CA 1.637 57.688 56.100 -0.080 0.000 0.968 65 R CB -0.335 29.854 30.300 -0.184 0.000 0.863 65 R HN 0.141 nan 8.270 nan 0.000 0.444 66 F N 0.294 120.247 119.950 0.005 0.000 2.084 66 F HA -0.003 4.524 4.527 -0.000 0.000 0.296 66 F C 2.511 178.334 175.800 0.039 0.000 1.111 66 F CA 1.349 59.362 58.000 0.021 0.000 1.224 66 F CB -0.852 38.176 39.000 0.047 0.000 0.991 66 F HN 0.127 nan 8.300 nan 0.000 0.471 67 A N -0.449 122.528 122.820 0.261 0.000 1.948 67 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 67 A C 2.124 179.782 177.584 0.123 0.000 1.177 67 A CA 2.057 54.199 52.037 0.175 0.000 0.636 67 A CB -0.998 18.083 19.000 0.135 0.000 0.815 67 A HN 0.476 nan 8.150 nan 0.000 0.449 68 E N -1.440 118.812 120.200 0.087 0.000 2.209 68 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 68 E C 0.646 177.275 176.600 0.048 0.000 0.993 68 E CA 0.958 57.386 56.400 0.047 0.000 0.819 68 E CB -0.044 29.663 29.700 0.011 0.000 0.745 68 E HN 0.543 nan 8.360 nan 0.000 0.477 69 I N 0.686 121.297 120.570 0.068 0.000 3.731 69 I HA 0.091 4.261 4.170 -0.000 0.000 0.341 69 I C 0.148 176.322 176.117 0.095 0.000 1.532 69 I CA 0.279 61.612 61.300 0.055 0.000 1.163 69 I CB -0.758 37.250 38.000 0.013 0.000 1.339 69 I HN 0.114 nan 8.210 nan 0.000 0.449 70 N N 0.868 119.644 118.700 0.127 0.000 2.741 70 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 70 N C -0.432 175.224 175.510 0.244 0.000 1.112 70 N CA 0.873 54.028 53.050 0.175 0.000 0.750 70 N CB -0.576 38.029 38.487 0.195 0.000 1.119 70 N HN 0.595 nan 8.380 nan 0.000 0.561 71 T N -2.010 112.686 114.554 0.237 0.000 2.841 71 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 71 T C -0.505 174.306 174.700 0.185 0.000 1.000 71 T CA -0.795 61.453 62.100 0.247 0.000 0.977 71 T CB 2.577 71.595 68.868 0.250 0.000 0.979 71 T HN 0.249 nan 8.240 nan 0.000 0.446 72 E N 1.341 121.631 120.200 0.150 0.000 2.202 72 E HA 0.603 4.953 4.350 -0.000 0.000 0.272 72 E C -0.605 175.975 176.600 -0.033 0.000 0.951 72 E CA -0.879 55.605 56.400 0.141 0.000 0.813 72 E CB 1.766 31.678 29.700 0.355 0.000 1.151 72 E HN 0.784 nan 8.360 nan 0.000 0.398 73 V N 3.349 123.240 119.914 -0.039 0.000 2.960 73 V HA 0.785 4.905 4.120 -0.000 0.000 0.315 73 V C -0.884 175.206 176.094 -0.005 0.000 1.087 73 V CA -0.665 61.569 62.300 -0.111 0.000 0.982 73 V CB 1.610 33.318 31.823 -0.192 0.000 1.039 73 V HN 0.796 nan 8.190 nan 0.000 0.437 74 I N 3.381 123.932 120.570 -0.032 0.000 2.722 74 I HA 0.622 4.792 4.170 -0.000 0.000 0.292 74 I C -0.136 175.807 176.117 -0.290 0.000 1.267 74 I CA -0.012 61.238 61.300 -0.083 0.000 1.036 74 I CB 2.285 40.199 38.000 -0.144 0.000 1.281 74 I HN 1.143 nan 8.210 nan 0.000 0.423 75 S N 6.366 121.807 115.700 -0.433 0.000 2.713 75 S HA 0.763 5.233 4.470 -0.000 0.000 0.277 75 S C -0.610 173.526 174.600 -0.774 0.000 1.168 75 S CA -0.313 57.266 58.200 -1.036 0.000 0.994 75 S CB 1.726 64.513 63.200 -0.689 0.000 1.054 75 S HN 0.917 nan 8.310 nan 0.000 0.555 76 C N 1.071 119.865 119.300 -0.844 0.000 3.247 76 C HA 0.764 5.224 4.460 -0.000 0.000 0.375 76 C C -0.813 173.706 174.990 -0.784 0.000 1.102 76 C CA 0.409 58.988 59.018 -0.733 0.000 1.227 76 C CB 0.572 27.682 27.740 -1.049 0.000 1.586 76 C HN 1.588 nan 8.230 nan 0.000 0.544 77 S N 2.581 117.954 115.700 -0.546 0.000 2.611 77 S HA 0.478 4.948 4.470 -0.000 0.000 0.268 77 S C -0.264 174.198 174.600 -0.229 0.000 1.156 77 S CA -0.382 57.484 58.200 -0.555 0.000 0.817 77 S CB 0.757 63.312 63.200 -1.076 0.000 1.122 77 S HN 1.079 nan 8.310 nan 0.000 0.466 78 C N 2.078 121.280 119.300 -0.164 0.000 2.377 78 C HA 0.388 4.848 4.460 -0.000 0.000 0.341 78 C C 0.247 175.177 174.990 -0.100 0.000 1.304 78 C CA -0.500 58.456 59.018 -0.103 0.000 1.690 78 C CB -2.467 25.231 27.740 -0.070 0.000 1.808 78 C HN 0.603 nan 8.230 nan 0.000 0.592 79 D N 1.024 121.361 120.400 -0.105 0.000 2.268 79 D HA 0.258 4.898 4.640 -0.000 0.000 0.249 79 D C 0.060 176.205 176.300 -0.258 0.000 1.008 79 D CA 0.263 54.200 54.000 -0.105 0.000 0.939 79 D CB 1.654 42.456 40.800 0.004 0.000 1.170 79 D HN 0.331 nan 8.370 nan 0.000 0.468 80 S N -0.029 115.563 115.700 -0.181 0.000 2.572 80 S HA 0.004 4.474 4.470 -0.000 0.000 0.279 80 S C 1.337 175.760 174.600 -0.296 0.000 1.341 80 S CA -0.538 57.544 58.200 -0.196 0.000 1.043 80 S CB 0.954 64.109 63.200 -0.075 0.000 0.887 80 S HN 0.491 nan 8.310 nan 0.000 0.516 81 E N 1.254 121.282 120.200 -0.286 0.000 2.147 81 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 81 E C 0.996 177.616 176.600 0.033 0.000 1.005 81 E CA 1.668 57.877 56.400 -0.319 0.000 0.810 81 E CB -0.713 28.580 29.700 -0.679 0.000 0.736 81 E HN 0.834 nan 8.360 nan 0.000 0.460 82 Y N 1.433 121.702 120.300 -0.053 0.000 2.242 82 Y HA -0.119 4.431 4.550 -0.000 0.000 0.291 82 Y C 2.942 178.985 175.900 0.237 0.000 1.137 82 Y CA 1.014 59.244 58.100 0.216 0.000 1.181 82 Y CB -0.638 37.911 38.460 0.149 0.000 0.989 82 Y HN 0.079 nan 8.280 nan 0.000 0.527 83 S N -1.060 114.835 115.700 0.325 0.000 2.383 83 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 83 S C 1.863 176.705 174.600 0.404 0.000 1.026 83 S CA 1.226 59.644 58.200 0.363 0.000 0.981 83 S CB -0.280 63.062 63.200 0.237 0.000 0.818 83 S HN 0.462 nan 8.310 nan 0.000 0.472 84 H N 1.005 120.206 119.070 0.218 0.000 2.293 84 H HA -0.000 4.556 4.556 -0.000 0.000 0.300 84 H C 2.042 177.543 175.328 0.290 0.000 1.082 84 H CA 1.510 57.702 56.048 0.239 0.000 1.308 84 H CB -1.091 28.795 29.762 0.207 0.000 1.375 84 H HN 0.324 nan 8.280 nan 0.000 0.495 85 L N 0.969 122.450 121.223 0.430 0.000 1.963 85 L HA -0.287 4.053 4.340 -0.000 0.000 0.220 85 L C 2.566 179.618 176.870 0.303 0.000 1.076 85 L CA 2.311 57.329 54.840 0.296 0.000 0.772 85 L CB -0.926 41.266 42.059 0.222 0.000 0.892 85 L HN 0.227 nan 8.230 nan 0.000 0.435 86 Q N -1.365 118.655 119.800 0.366 0.000 2.197 86 Q HA -0.317 4.023 4.340 -0.000 0.000 0.211 86 Q C 1.898 178.233 176.000 0.559 0.000 0.993 86 Q CA 2.577 58.625 55.803 0.408 0.000 0.883 86 Q CB -0.906 28.108 28.738 0.461 0.000 0.916 86 Q HN 0.673 nan 8.270 nan 0.000 0.418 87 W N -0.200 121.326 121.300 0.378 0.000 2.518 87 W HA 0.090 4.750 4.660 -0.000 0.000 0.273 87 W C 1.963 178.563 176.519 0.136 0.000 1.247 87 W CA 1.523 59.039 57.345 0.286 0.000 1.288 87 W CB -0.632 28.728 29.460 -0.167 0.000 1.107 87 W HN 0.143 nan 8.180 nan 0.000 0.586 88 T N -1.023 113.653 114.554 0.202 0.000 3.023 88 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 88 T C 2.163 176.884 174.700 0.036 0.000 1.093 88 T CA 1.784 63.896 62.100 0.021 0.000 1.129 88 T CB -0.337 68.560 68.868 0.048 0.000 0.899 88 T HN 0.208 nan 8.240 nan 0.000 0.491 89 S N 0.160 115.926 115.700 0.110 0.000 2.395 89 S HA 0.073 4.543 4.470 -0.000 0.000 0.225 89 S C 0.891 175.535 174.600 0.074 0.000 1.027 89 S CA 0.074 58.324 58.200 0.083 0.000 0.965 89 S CB -0.462 62.800 63.200 0.104 0.000 0.812 89 S HN 0.202 nan 8.310 nan 0.000 0.482 90 V N 3.343 123.327 119.914 0.117 0.000 2.655 90 V HA 0.131 4.251 4.120 -0.000 0.000 0.300 90 V C -0.201 175.911 176.094 0.031 0.000 1.044 90 V CA -0.184 62.178 62.300 0.102 0.000 1.095 90 V CB 0.233 32.171 31.823 0.191 0.000 0.952 90 V HN 0.440 nan 8.190 nan 0.000 0.485 91 D N 3.408 123.823 120.400 0.025 0.000 2.417 91 D HA 0.122 4.762 4.640 -0.000 0.000 0.250 91 D C 1.205 177.495 176.300 -0.017 0.000 1.166 91 D CA -0.048 53.950 54.000 -0.003 0.000 0.881 91 D CB 0.455 41.259 40.800 0.006 0.000 1.164 91 D HN 0.431 nan 8.370 nan 0.000 0.467 92 R N 2.474 122.942 120.500 -0.053 0.000 2.174 92 R HA -0.292 4.048 4.340 -0.000 0.000 0.253 92 R C 1.494 177.776 176.300 -0.030 0.000 1.165 92 R CA 1.499 57.556 56.100 -0.071 0.000 0.984 92 R CB 0.113 30.365 30.300 -0.081 0.000 0.873 92 R HN 0.170 nan 8.270 nan 0.000 0.456 93 K N 0.576 120.968 120.400 -0.013 0.000 2.097 93 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 93 K C 0.919 177.531 176.600 0.020 0.000 1.049 93 K CA 1.219 57.507 56.287 0.001 0.000 0.933 93 K CB 0.164 32.665 32.500 0.002 0.000 0.717 93 K HN -0.161 nan 8.250 nan 0.000 0.442 94 K N -0.004 120.415 120.400 0.031 0.000 3.127 94 K HA 0.173 4.493 4.320 -0.000 0.000 0.236 94 K C -0.057 176.595 176.600 0.087 0.000 1.271 94 K CA 0.213 56.533 56.287 0.054 0.000 1.224 94 K CB -0.277 32.256 32.500 0.055 0.000 1.482 94 K HN 0.363 nan 8.250 nan 0.000 0.435 95 G N 0.387 109.237 108.800 0.083 0.000 2.166 95 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 95 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 95 G C 0.530 175.532 174.900 0.170 0.000 0.986 95 G CA 0.501 45.681 45.100 0.133 0.000 0.683 95 G HN 0.637 nan 8.290 nan 0.000 0.527 96 G N -1.584 107.262 108.800 0.077 0.000 2.509 96 G HA2 0.606 4.566 3.960 -0.000 0.000 0.269 96 G HA3 0.606 4.566 3.960 -0.000 0.000 0.269 96 G C 0.853 175.572 174.900 -0.302 0.000 1.416 96 G CA 0.238 45.336 45.100 -0.003 0.000 1.052 96 G HN 0.777 nan 8.290 nan 0.000 0.542 97 L N -1.078 119.831 121.223 -0.522 0.000 2.624 97 L HA 0.486 4.826 4.340 -0.000 0.000 0.222 97 L C 1.335 177.996 176.870 -0.348 0.000 1.046 97 L CA 1.728 56.159 54.840 -0.681 0.000 0.872 97 L CB -0.452 40.864 42.059 -1.239 0.000 1.190 97 L HN 1.310 nan 8.230 nan 0.000 0.487 98 G N 0.428 109.091 108.800 -0.230 0.000 2.825 98 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.684 98 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.684 98 G C -2.212 172.620 174.900 -0.113 0.000 1.528 98 G CA -0.471 44.553 45.100 -0.126 0.000 0.963 98 G HN 0.279 nan 8.290 nan 0.000 0.577 102 I N 1.466 122.087 120.570 0.084 0.000 2.493 102 I HA 0.502 4.672 4.170 -0.000 0.000 0.298 102 I C -2.351 173.819 176.117 0.088 0.000 0.998 102 I CA -2.269 59.094 61.300 0.104 0.000 1.137 102 I CB 0.740 38.822 38.000 0.137 0.000 1.310 102 I HN -0.033 nan 8.210 nan 0.000 0.445 106 A N 1.376 124.146 122.820 -0.083 0.000 2.605 106 A HA 0.589 4.909 4.320 -0.000 0.000 0.293 106 A C -1.220 176.281 177.584 -0.139 0.000 1.216 106 A CA -0.520 51.413 52.037 -0.173 0.000 0.742 106 A CB 0.403 19.189 19.000 -0.356 0.000 1.170 106 A HN 0.570 nan 8.150 nan 0.000 0.443 107 D N 2.189 122.519 120.400 -0.116 0.000 2.499 107 D HA 0.178 4.818 4.640 -0.000 0.000 0.225 107 D C 0.436 176.695 176.300 -0.069 0.000 1.124 107 D CA -0.469 53.487 54.000 -0.073 0.000 0.938 107 D CB 0.917 41.695 40.800 -0.037 0.000 1.014 107 D HN 0.437 nan 8.370 nan 0.000 0.517 108 K N 0.240 120.592 120.400 -0.081 0.000 2.281 108 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 108 K C 1.754 178.325 176.600 -0.049 0.000 1.046 108 K CA 1.106 57.349 56.287 -0.074 0.000 0.938 108 K CB 0.064 32.513 32.500 -0.084 0.000 0.737 108 K HN 0.329 nan 8.250 nan 0.000 0.458 109 T N -0.209 114.323 114.554 -0.037 0.000 3.043 109 T HA -0.039 4.311 4.350 -0.000 0.000 0.263 109 T C 0.521 175.214 174.700 -0.011 0.000 1.094 109 T CA 0.752 62.840 62.100 -0.021 0.000 1.127 109 T CB -0.041 68.821 68.868 -0.011 0.000 0.905 109 T HN 0.215 nan 8.240 nan 0.000 0.490 110 K N -1.019 119.375 120.400 -0.010 0.000 3.547 110 K HA -0.242 4.078 4.320 -0.000 0.000 0.309 110 K C 1.455 178.068 176.600 0.022 0.000 1.324 110 K CA 0.609 56.898 56.287 0.003 0.000 0.988 110 K CB -1.946 30.551 32.500 -0.005 0.000 1.261 110 K HN 0.433 nan 8.250 nan 0.000 0.444 111 A N 1.174 124.010 122.820 0.026 0.000 1.917 111 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 111 A C 1.997 179.628 177.584 0.078 0.000 1.182 111 A CA 1.941 54.002 52.037 0.040 0.000 0.633 111 A CB -0.367 18.656 19.000 0.039 0.000 0.819 111 A HN 0.366 nan 8.150 nan 0.000 0.448 112 I N -0.610 120.025 120.570 0.108 0.000 2.233 112 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 112 I C 3.017 179.285 176.117 0.252 0.000 1.093 112 I CA 0.947 62.368 61.300 0.201 0.000 1.380 112 I CB -0.522 37.562 38.000 0.140 0.000 1.067 112 I HN 0.352 nan 8.210 nan 0.000 0.413 113 A N 1.171 124.093 122.820 0.170 0.000 1.892 113 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 113 A C 2.422 180.000 177.584 -0.010 0.000 1.188 113 A CA 1.669 53.719 52.037 0.021 0.000 0.631 113 A CB -0.643 18.354 19.000 -0.005 0.000 0.822 113 A HN 0.328 nan 8.150 nan 0.000 0.447 114 R N -0.738 119.775 120.500 0.022 0.000 2.081 114 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 114 R C 2.525 178.818 176.300 -0.011 0.000 1.131 114 R CA 1.196 57.297 56.100 0.001 0.000 0.960 114 R CB -0.610 29.692 30.300 0.003 0.000 0.856 114 R HN 0.522 nan 8.270 nan 0.000 0.436 115 A N 0.543 123.374 122.820 0.018 0.000 1.948 115 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 115 A C 1.461 178.891 177.584 -0.257 0.000 1.177 115 A CA 1.397 53.391 52.037 -0.072 0.000 0.636 115 A CB -0.560 18.439 19.000 -0.001 0.000 0.815 115 A HN 0.365 nan 8.150 nan 0.000 0.449 116 Y N -0.757 119.443 120.300 -0.167 0.000 2.466 116 Y HA 0.358 4.908 4.550 -0.000 0.000 0.272 116 Y C 1.676 177.484 175.900 -0.154 0.000 1.169 116 Y CA -0.029 57.881 58.100 -0.316 0.000 1.285 116 Y CB -0.182 37.904 38.460 -0.624 0.000 1.078 116 Y HN 0.432 nan 8.280 nan 0.000 0.523 117 G N 0.580 109.362 108.800 -0.031 0.000 2.350 117 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.298 117 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.298 117 G C 0.368 175.265 174.900 -0.004 0.000 1.037 117 G CA 0.672 45.765 45.100 -0.012 0.000 1.074 117 G HN 0.292 nan 8.290 nan 0.000 0.511 118 V N -0.036 119.838 119.914 -0.067 0.000 3.432 118 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 118 V C 1.345 177.447 176.094 0.015 0.000 1.464 118 V CA 0.009 62.254 62.300 -0.092 0.000 1.046 118 V CB 0.469 32.038 31.823 -0.422 0.000 0.887 118 V HN 0.552 nan 8.190 nan 0.000 0.441 119 L N 1.546 122.770 121.223 0.003 0.000 2.349 119 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 119 L C -0.292 176.657 176.870 0.131 0.000 1.115 119 L CA 0.056 54.926 54.840 0.050 0.000 0.820 119 L CB 1.405 43.470 42.059 0.010 0.000 1.135 119 L HN 0.228 nan 8.230 nan 0.000 0.445 120 D N 3.266 123.760 120.400 0.158 0.000 2.479 120 D HA 0.060 4.700 4.640 -0.000 0.000 0.218 120 D C 0.975 177.321 176.300 0.077 0.000 1.131 120 D CA -0.251 53.865 54.000 0.193 0.000 0.916 120 D CB 0.822 41.717 40.800 0.158 0.000 1.022 120 D HN 0.406 nan 8.370 nan 0.000 0.515 121 E N 2.173 122.410 120.200 0.060 0.000 2.187 121 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 121 E C 0.896 177.510 176.600 0.023 0.000 1.004 121 E CA 1.029 57.448 56.400 0.030 0.000 0.813 121 E CB 0.173 29.887 29.700 0.023 0.000 0.736 121 E HN 0.627 nan 8.360 nan 0.000 0.468 122 D N -0.094 120.325 120.400 0.032 0.000 2.097 122 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 122 D C 2.136 178.441 176.300 0.009 0.000 0.989 122 D CA 1.870 55.883 54.000 0.022 0.000 0.827 122 D CB -0.117 40.702 40.800 0.031 0.000 0.966 122 D HN 0.241 nan 8.370 nan 0.000 0.456 123 S N -1.540 114.162 115.700 0.002 0.000 2.456 123 S HA 0.245 4.715 4.470 -0.000 0.000 0.224 123 S C 1.746 176.334 174.600 -0.020 0.000 1.035 123 S CA 1.000 59.191 58.200 -0.016 0.000 0.940 123 S CB 0.858 64.033 63.200 -0.041 0.000 0.799 123 S HN 0.300 nan 8.310 nan 0.000 0.508 124 G N 0.596 109.387 108.800 -0.017 0.000 2.144 124 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 124 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 124 G C 0.076 174.957 174.900 -0.031 0.000 0.988 124 G CA 0.226 45.315 45.100 -0.019 0.000 0.659 124 G HN 1.641 nan 8.290 nan 0.000 0.522 125 V N -2.887 116.999 119.914 -0.046 0.000 3.126 125 V HA 1.015 5.135 4.120 -0.000 0.000 0.314 125 V C 0.333 176.385 176.094 -0.070 0.000 1.138 125 V CA -0.440 61.820 62.300 -0.065 0.000 1.034 125 V CB 1.722 33.496 31.823 -0.081 0.000 1.075 125 V HN 1.778 nan 8.190 nan 0.000 0.442 126 A N 0.811 123.593 122.820 -0.063 0.000 2.282 126 A HA 0.835 5.155 4.320 -0.000 0.000 0.319 126 A C -0.866 176.701 177.584 -0.028 0.000 1.121 126 A CA -0.546 51.473 52.037 -0.029 0.000 0.836 126 A CB 0.527 19.510 19.000 -0.029 0.000 1.146 126 A HN 0.883 nan 8.150 nan 0.000 0.494 127 Y N 0.128 120.402 120.300 -0.045 0.000 2.334 127 Y HA 0.307 4.857 4.550 0.000 0.000 0.325 127 Y C 1.224 177.155 175.900 0.052 0.000 1.308 127 Y CA -0.166 57.937 58.100 0.005 0.000 1.389 127 Y CB 0.694 39.147 38.460 -0.010 0.000 1.328 127 Y HN 0.496 nan 8.280 nan 0.000 0.532 128 R N 1.857 122.513 120.500 0.261 0.000 3.152 128 R HA 0.110 4.450 4.340 -0.000 0.000 0.209 128 R C -0.073 176.350 176.300 0.204 0.000 1.649 128 R CA -0.104 56.141 56.100 0.240 0.000 1.185 128 R CB -1.081 29.344 30.300 0.208 0.000 1.258 128 R HN 0.773 nan 8.270 nan 0.000 0.656 129 G N 0.194 109.132 108.800 0.230 0.000 2.412 129 G HA2 0.482 4.442 3.960 -0.000 0.000 0.318 129 G HA3 0.482 4.442 3.960 -0.000 0.000 0.318 129 G C -0.772 174.252 174.900 0.206 0.000 1.146 129 G CA -0.324 44.852 45.100 0.127 0.000 0.882 129 G HN 0.210 nan 8.290 nan 0.000 0.501 130 V N 1.199 121.008 119.914 -0.174 0.000 2.711 130 V HA 0.522 4.642 4.120 -0.000 0.000 0.304 130 V C -1.290 174.589 176.094 -0.358 0.000 1.097 130 V CA -0.603 61.672 62.300 -0.042 0.000 0.906 130 V CB 1.342 33.197 31.823 0.054 0.000 1.015 130 V HN 0.631 nan 8.190 nan 0.000 0.427 131 F N 4.177 124.221 119.950 0.157 0.000 2.563 131 F HA 0.696 5.223 4.527 0.000 0.000 0.316 131 F C -0.071 175.804 175.800 0.124 0.000 1.076 131 F CA -0.870 57.230 58.000 0.166 0.000 0.921 131 F CB 1.999 41.144 39.000 0.241 0.000 1.209 131 F HN 0.206 nan 8.300 nan 0.000 0.462 132 I N 4.152 124.912 120.570 0.317 0.000 2.382 132 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 132 I C -1.072 175.198 176.117 0.254 0.000 1.002 132 I CA -0.587 60.861 61.300 0.247 0.000 1.135 132 I CB 1.285 39.419 38.000 0.223 0.000 1.288 132 I HN 0.333 nan 8.210 nan 0.000 0.448 133 I N 5.766 126.462 120.570 0.208 0.000 2.392 133 I HA 0.217 4.387 4.170 -0.000 0.000 0.295 133 I C 0.137 176.290 176.117 0.059 0.000 0.985 133 I CA -0.389 60.998 61.300 0.145 0.000 1.221 133 I CB 1.034 39.103 38.000 0.116 0.000 1.366 133 I HN 0.507 nan 8.210 nan 0.000 0.467 134 D N 6.266 126.636 120.400 -0.049 0.000 2.383 134 D HA 0.266 4.906 4.640 -0.000 0.000 0.248 134 D C -2.206 173.859 176.300 -0.392 0.000 1.170 134 D CA -2.193 51.566 54.000 -0.402 0.000 0.977 134 D CB 0.314 40.952 40.800 -0.269 0.000 1.120 134 D HN 0.178 nan 8.370 nan 0.000 0.481 135 P HA -0.109 nan 4.420 nan 0.000 0.222 135 P C 0.534 177.750 177.300 -0.140 0.000 1.142 135 P CA 0.971 63.898 63.100 -0.288 0.000 0.788 135 P CB 0.088 31.617 31.700 -0.285 0.000 0.767 136 N N -1.684 116.938 118.700 -0.131 0.000 2.336 136 N HA 0.062 4.802 4.740 -0.000 0.000 0.189 136 N C 1.124 176.610 175.510 -0.040 0.000 1.113 136 N CA 0.965 53.977 53.050 -0.063 0.000 0.858 136 N CB 0.112 38.572 38.487 -0.046 0.000 0.970 136 N HN 0.084 nan 8.380 nan 0.000 0.471 137 G N 1.222 109.994 108.800 -0.047 0.000 2.137 137 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.237 137 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.237 137 G C -0.107 174.800 174.900 0.011 0.000 1.002 137 G CA -0.005 45.086 45.100 -0.015 0.000 0.702 137 G HN 0.272 nan 8.290 nan 0.000 0.515 138 K N -0.554 119.853 120.400 0.011 0.000 2.123 138 K HA 0.654 4.974 4.320 -0.000 0.000 0.259 138 K C -0.075 176.570 176.600 0.076 0.000 0.960 138 K CA -1.100 55.212 56.287 0.042 0.000 0.872 138 K CB 2.065 34.582 32.500 0.029 0.000 1.079 138 K HN 0.105 nan 8.250 nan 0.000 0.440 139 L N 2.907 124.193 121.223 0.106 0.000 2.367 139 L HA 0.146 4.486 4.340 -0.000 0.000 0.275 139 L C 0.269 177.225 176.870 0.143 0.000 1.129 139 L CA 0.743 55.680 54.840 0.162 0.000 0.839 139 L CB 0.284 42.449 42.059 0.175 0.000 1.133 139 L HN 0.624 nan 8.230 nan 0.000 0.453 140 R N 2.893 123.497 120.500 0.174 0.000 2.549 140 R HA 0.268 4.608 4.340 -0.000 0.000 0.361 140 R C -0.685 175.704 176.300 0.148 0.000 0.969 140 R CA -0.329 55.858 56.100 0.144 0.000 1.158 140 R CB 0.795 31.184 30.300 0.148 0.000 1.456 140 R HN 0.599 nan 8.270 nan 0.000 0.540 141 Q N 1.084 120.994 119.800 0.184 0.000 2.364 141 Q HA 0.396 4.736 4.340 -0.000 0.000 0.257 141 Q C -1.937 174.147 176.000 0.140 0.000 0.956 141 Q CA -0.137 55.750 55.803 0.140 0.000 0.924 141 Q CB 1.511 30.323 28.738 0.124 0.000 1.413 141 Q HN 0.149 nan 8.270 nan 0.000 0.418 142 I N 4.746 125.349 120.570 0.056 0.000 2.509 142 I HA 0.641 4.811 4.170 -0.000 0.000 0.293 142 I C -0.523 175.493 176.117 -0.169 0.000 1.020 142 I CA -0.922 60.330 61.300 -0.081 0.000 1.088 142 I CB 1.735 39.772 38.000 0.062 0.000 1.267 142 I HN 0.596 nan 8.210 nan 0.000 0.430 143 I N 7.040 127.396 120.570 -0.356 0.000 2.627 143 I HA 0.414 4.585 4.170 -0.000 0.000 0.288 143 I C -1.044 174.931 176.117 -0.236 0.000 1.202 143 I CA -0.303 60.874 61.300 -0.206 0.000 1.050 143 I CB 2.327 40.256 38.000 -0.118 0.000 1.264 143 I HN 0.383 nan 8.210 nan 0.000 0.429 144 I N 5.072 125.567 120.570 -0.125 0.000 2.476 144 I HA 0.347 4.517 4.170 -0.000 0.000 0.281 144 I C -0.788 175.324 176.117 -0.009 0.000 1.040 144 I CA -0.602 60.654 61.300 -0.074 0.000 1.094 144 I CB 1.601 39.544 38.000 -0.096 0.000 1.219 144 I HN 0.460 nan 8.210 nan 0.000 0.450 145 N N 3.882 122.616 118.700 0.057 0.000 2.508 145 N HA 0.215 4.955 4.740 -0.000 0.000 0.285 145 N C -0.254 175.355 175.510 0.165 0.000 1.144 145 N CA -0.351 52.753 53.050 0.089 0.000 0.978 145 N CB 0.956 39.503 38.487 0.100 0.000 1.180 145 N HN 0.501 nan 8.380 nan 0.000 0.484 149 I N 1.565 122.172 120.570 0.062 0.000 2.306 149 I HA 0.505 4.675 4.170 -0.000 0.000 0.288 149 I C 1.182 177.339 176.117 0.066 0.000 1.036 149 I CA -0.894 60.440 61.300 0.056 0.000 1.221 149 I CB 0.880 38.914 38.000 0.057 0.000 1.385 149 I HN 0.100 nan 8.210 nan 0.000 0.472 150 G N 6.099 114.930 108.800 0.051 0.000 2.664 150 G HA2 0.301 4.261 3.960 -0.000 0.000 0.242 150 G HA3 0.301 4.261 3.960 -0.000 0.000 0.242 150 G C 0.156 175.094 174.900 0.064 0.000 1.225 150 G CA -0.498 44.638 45.100 0.062 0.000 0.849 150 G HN 0.533 nan 8.290 nan 0.000 0.581 151 R N -0.493 120.059 120.500 0.086 0.000 2.674 151 R HA 0.311 4.651 4.340 -0.000 0.000 0.266 151 R C -0.457 175.846 176.300 0.006 0.000 1.016 151 R CA -0.816 55.331 56.100 0.078 0.000 1.062 151 R CB 1.035 31.438 30.300 0.172 0.000 1.142 151 R HN 0.560 nan 8.270 nan 0.000 0.517 152 N N 0.424 119.113 118.700 -0.018 0.000 2.621 152 N HA 0.088 4.828 4.740 -0.000 0.000 0.237 152 N C 0.472 175.907 175.510 -0.125 0.000 0.997 152 N CA -0.248 52.758 53.050 -0.074 0.000 0.918 152 N CB 1.220 39.676 38.487 -0.050 0.000 1.122 152 N HN 0.367 nan 8.380 nan 0.000 0.510 153 V N 2.467 122.221 119.914 -0.267 0.000 2.380 153 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 153 V C 2.069 178.035 176.094 -0.212 0.000 1.063 153 V CA 1.539 63.603 62.300 -0.393 0.000 1.055 153 V CB -0.459 30.968 31.823 -0.661 0.000 0.657 153 V HN 0.665 nan 8.190 nan 0.000 0.455 154 E N 0.024 120.110 120.200 -0.190 0.000 2.085 154 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 154 E C 2.242 178.781 176.600 -0.103 0.000 0.994 154 E CA 1.599 57.902 56.400 -0.163 0.000 0.801 154 E CB -0.167 29.453 29.700 -0.135 0.000 0.743 154 E HN 0.692 nan 8.360 nan 0.000 0.453 155 E N 0.758 120.918 120.200 -0.067 0.000 2.058 155 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 155 E C 2.136 178.745 176.600 0.014 0.000 0.997 155 E CA 1.101 57.485 56.400 -0.027 0.000 0.801 155 E CB -0.287 29.404 29.700 -0.016 0.000 0.746 155 E HN 0.019 nan 8.360 nan 0.000 0.450 156 V N 1.124 121.071 119.914 0.055 0.000 2.324 156 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 156 V C 2.427 178.633 176.094 0.186 0.000 1.060 156 V CA 2.073 64.467 62.300 0.157 0.000 1.042 156 V CB -0.587 31.402 31.823 0.278 0.000 0.650 156 V HN 0.324 nan 8.190 nan 0.000 0.450 157 I N -0.870 119.761 120.570 0.102 0.000 2.142 157 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 157 I C 2.803 178.911 176.117 -0.016 0.000 1.078 157 I CA 1.491 62.778 61.300 -0.023 0.000 1.343 157 I CB -0.675 37.142 38.000 -0.306 0.000 1.046 157 I HN 0.215 nan 8.210 nan 0.000 0.405 158 R N 1.516 121.995 120.500 -0.035 0.000 2.133 158 R HA -0.215 4.125 4.340 -0.000 0.000 0.245 158 R C 2.233 178.531 176.300 -0.003 0.000 1.137 158 R CA 1.957 58.041 56.100 -0.027 0.000 0.947 158 R CB -1.019 29.263 30.300 -0.029 0.000 0.865 158 R HN 0.394 nan 8.270 nan 0.000 0.437 159 L N 0.027 121.263 121.223 0.021 0.000 2.042 159 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 159 L C 2.582 179.475 176.870 0.038 0.000 1.076 159 L CA 1.234 56.096 54.840 0.038 0.000 0.749 159 L CB -0.504 41.591 42.059 0.061 0.000 0.893 159 L HN 0.003 nan 8.230 nan 0.000 0.432 160 V N -0.295 119.646 119.914 0.044 0.000 2.261 160 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 160 V C 2.368 178.397 176.094 -0.110 0.000 1.047 160 V CA 1.845 64.124 62.300 -0.035 0.000 1.015 160 V CB -0.615 31.224 31.823 0.026 0.000 0.642 160 V HN 0.444 nan 8.190 nan 0.000 0.446 161 E N 0.633 120.802 120.200 -0.052 0.000 2.049 161 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 161 E C 2.374 178.998 176.600 0.039 0.000 1.007 161 E CA 1.472 57.857 56.400 -0.025 0.000 0.809 161 E CB -0.453 29.245 29.700 -0.004 0.000 0.749 161 E HN 0.577 nan 8.360 nan 0.000 0.450 162 A N 1.408 124.247 122.820 0.032 0.000 1.903 162 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 162 A C 2.247 179.885 177.584 0.090 0.000 1.191 162 A CA 1.455 53.516 52.037 0.040 0.000 0.638 162 A CB -0.838 18.160 19.000 -0.003 0.000 0.823 162 A HN 0.165 nan 8.150 nan 0.000 0.451 163 L N -1.060 120.203 121.223 0.066 0.000 2.017 163 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 163 L C 2.991 179.946 176.870 0.140 0.000 1.073 163 L CA 1.809 56.717 54.840 0.115 0.000 0.745 163 L CB -0.525 41.623 42.059 0.149 0.000 0.894 163 L HN 0.509 nan 8.230 nan 0.000 0.432 164 Q N -1.113 118.710 119.800 0.038 0.000 2.135 164 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 164 Q C 2.096 178.150 176.000 0.089 0.000 0.981 164 Q CA 1.794 57.623 55.803 0.043 0.000 0.856 164 Q CB -0.288 28.396 28.738 -0.091 0.000 0.902 164 Q HN 0.366 nan 8.270 nan 0.000 0.425 165 F N 1.183 121.124 119.950 -0.015 0.000 2.025 165 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 165 F C 2.065 177.886 175.800 0.035 0.000 1.132 165 F CA 1.468 59.481 58.000 0.021 0.000 1.191 165 F CB -0.592 38.460 39.000 0.087 0.000 0.963 165 F HN -0.196 nan 8.300 nan 0.000 0.481 166 V N 0.290 120.509 119.914 0.508 0.000 2.546 166 V HA -0.303 3.817 4.120 -0.000 0.000 0.254 166 V C 2.294 178.494 176.094 0.177 0.000 1.076 166 V CA 2.127 64.637 62.300 0.350 0.000 1.087 166 V CB -0.883 31.072 31.823 0.220 0.000 0.674 166 V HN 0.386 nan 8.190 nan 0.000 0.470 167 E N 0.283 120.553 120.200 0.118 0.000 2.016 167 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 167 E C 2.206 178.787 176.600 -0.030 0.000 0.985 167 E CA 1.235 57.674 56.400 0.065 0.000 0.802 167 E CB -0.301 29.463 29.700 0.108 0.000 0.762 167 E HN 0.486 nan 8.360 nan 0.000 0.448 168 E N 0.207 120.310 120.200 -0.162 0.000 2.019 168 E HA -0.197 4.153 4.350 -0.000 0.000 0.208 168 E C 1.667 178.080 176.600 -0.311 0.000 1.030 168 E CA 1.362 57.557 56.400 -0.342 0.000 0.856 168 E CB -0.630 28.643 29.700 -0.712 0.000 0.781 168 E HN 0.442 nan 8.360 nan 0.000 0.471 169 H N -0.554 118.439 119.070 -0.128 0.000 1.867 169 H HA 0.175 4.731 4.556 0.000 0.000 0.245 169 H C 1.370 176.700 175.328 0.004 0.000 1.689 169 H CA 0.990 56.983 56.048 -0.092 0.000 1.398 169 H CB -1.044 28.610 29.762 -0.180 0.000 1.767 169 H HN 0.405 nan 8.280 nan 0.000 0.577 170 G N 0.000 108.923 108.800 0.205 0.000 5.446 170 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 170 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 170 G CA 0.000 45.181 45.100 0.135 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925