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 2iov_1_C DATA FIRST_RESID -2 DATA SEQUENCE KDPMSVIKPD MKIKLRMEGA VNGHPFAIEG VGLGKPFEGK QSMDLKVKEG DATA SEQUENCE GPLPFAYDIL TTVFXXXNRV FAKYPENIVD YFKQSFPEGY SWERSMNYED DATA SEQUENCE GGICNATNDI TLDGDCYIYE IRFDGVNFPA NGPVMQKRTV KWEPSTEKLY DATA SEQUENCE VRDGVLKGDV NMALSLEGGG HYRCDFKTTY KAKKVVQLPD YHFVDHHIEI DATA SEQUENCE KSHDKDYSNV NLHEHAEAHS ELP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 -2 K C 0.000 176.611 176.600 0.018 0.000 0.988 -2 K CA 0.000 56.297 56.287 0.017 0.000 0.838 -2 K CB 0.000 32.507 32.500 0.012 0.000 1.064 -1 D N 2.069 122.485 120.400 0.026 0.000 2.329 -1 D HA 0.233 4.873 4.640 0.001 0.000 0.232 -1 D C -2.157 174.173 176.300 0.051 0.000 1.088 -1 D CA -2.263 51.755 54.000 0.031 0.000 0.835 -1 D CB 1.871 42.687 40.800 0.027 0.000 1.078 -1 D HN -0.162 nan 8.370 nan 0.000 0.495 0 P HA -0.075 nan 4.420 nan 0.000 0.219 0 P C 1.395 178.762 177.300 0.113 0.000 1.146 0 P CA 0.895 64.053 63.100 0.096 0.000 0.808 0 P CB 0.181 31.929 31.700 0.080 0.000 0.779 1 M N -1.069 118.593 119.600 0.102 0.000 2.562 1 M HA 0.031 4.511 4.480 0.001 0.000 0.257 1 M C 1.646 178.011 176.300 0.108 0.000 1.099 1 M CA 1.205 56.586 55.300 0.135 0.000 1.099 1 M CB -1.253 31.411 32.600 0.107 0.000 1.427 1 M HN 0.033 nan 8.290 nan 0.000 0.489 2 S N -0.002 115.743 115.700 0.076 0.000 2.524 2 S HA 0.046 4.516 4.470 0.001 0.000 0.216 2 S C 1.247 175.880 174.600 0.054 0.000 0.987 2 S CA 0.263 58.497 58.200 0.057 0.000 0.909 2 S CB -0.555 62.670 63.200 0.041 0.000 0.781 2 S HN 0.354 nan 8.310 nan 0.000 0.521 3 V N -1.352 118.600 119.914 0.064 0.000 3.121 3 V HA 0.605 4.725 4.120 0.001 0.000 0.344 3 V C -0.003 176.093 176.094 0.003 0.000 1.390 3 V CA -0.612 61.713 62.300 0.041 0.000 1.177 3 V CB -0.621 31.245 31.823 0.071 0.000 1.163 3 V HN 0.513 nan 8.190 nan 0.000 0.484 4 I N 1.669 122.264 120.570 0.043 0.000 2.769 4 I HA 0.643 4.814 4.170 0.001 0.000 0.298 4 I C -0.964 175.228 176.117 0.126 0.000 1.128 4 I CA -0.801 60.519 61.300 0.034 0.000 1.031 4 I CB 2.431 40.455 38.000 0.041 0.000 1.235 4 I HN 0.449 nan 8.210 nan 0.000 0.423 5 K N 6.146 126.617 120.400 0.117 0.000 2.480 5 K HA 0.615 4.935 4.320 0.001 0.000 0.258 5 K C -2.613 174.143 176.600 0.260 0.000 0.990 5 K CA -1.503 54.901 56.287 0.195 0.000 0.857 5 K CB 1.990 34.551 32.500 0.102 0.000 1.384 5 K HN 0.104 nan 8.250 nan 0.000 0.446 6 P HA -0.170 nan 4.420 nan 0.000 0.220 6 P C -0.762 176.674 177.300 0.227 0.000 1.144 6 P CA 1.240 64.546 63.100 0.342 0.000 0.800 6 P CB -0.004 31.835 31.700 0.231 0.000 0.772 7 D N -0.109 120.392 120.400 0.168 0.000 2.629 7 D HA 0.357 4.997 4.640 0.001 0.000 0.250 7 D C 0.143 176.521 176.300 0.130 0.000 1.126 7 D CA -0.245 53.845 54.000 0.149 0.000 0.852 7 D CB 1.756 42.623 40.800 0.111 0.000 1.335 7 D HN -0.133 nan 8.370 nan 0.000 0.518 8 M N 1.118 120.831 119.600 0.188 0.000 2.644 8 M HA 0.394 4.875 4.480 0.001 0.000 0.304 8 M C -0.214 176.197 176.300 0.186 0.000 1.215 8 M CA -0.670 54.726 55.300 0.160 0.000 0.871 8 M CB 2.553 35.299 32.600 0.242 0.000 1.740 8 M HN 0.026 nan 8.290 nan 0.000 0.464 9 K N 0.911 121.368 120.400 0.095 0.000 2.123 9 K HA 0.849 5.169 4.320 0.001 0.000 0.248 9 K C -0.981 175.692 176.600 0.122 0.000 0.969 9 K CA -0.532 55.800 56.287 0.075 0.000 0.882 9 K CB 1.911 34.417 32.500 0.010 0.000 1.080 9 K HN 0.499 nan 8.250 nan 0.000 0.441 10 I N 1.226 121.822 120.570 0.043 0.000 2.545 10 I HA 0.349 4.519 4.170 0.001 0.000 0.292 10 I C -0.882 175.151 176.117 -0.139 0.000 1.040 10 I CA -0.699 60.571 61.300 -0.049 0.000 1.068 10 I CB 2.097 40.035 38.000 -0.104 0.000 1.251 10 I HN 0.401 nan 8.210 nan 0.000 0.424 11 K N 7.065 127.337 120.400 -0.213 0.000 2.507 11 K HA 0.721 5.041 4.320 0.001 0.000 0.251 11 K C -1.708 174.774 176.600 -0.197 0.000 0.943 11 K CA -0.637 55.560 56.287 -0.150 0.000 0.794 11 K CB 1.658 34.117 32.500 -0.068 0.000 1.188 11 K HN 0.589 nan 8.250 nan 0.000 0.428 12 L N 1.005 122.165 121.223 -0.106 0.000 2.415 12 L HA 0.717 5.058 4.340 0.001 0.000 0.256 12 L C -1.787 175.133 176.870 0.083 0.000 1.010 12 L CA -0.865 53.985 54.840 0.017 0.000 0.826 12 L CB 2.115 44.246 42.059 0.120 0.000 1.405 12 L HN 0.813 nan 8.230 nan 0.000 0.410 13 R N 2.804 123.386 120.500 0.137 0.000 2.538 13 R HA 0.629 4.969 4.340 0.001 0.000 0.292 13 R C -1.486 174.917 176.300 0.172 0.000 1.008 13 R CA -0.646 55.534 56.100 0.134 0.000 0.896 13 R CB 2.282 32.630 30.300 0.081 0.000 1.187 13 R HN 0.973 nan 8.270 nan 0.000 0.440 14 M N 3.690 123.425 119.600 0.224 0.000 2.268 14 M HA 0.373 4.853 4.480 0.001 0.000 0.344 14 M C -1.241 175.083 176.300 0.038 0.000 1.106 14 M CA -0.188 55.218 55.300 0.177 0.000 1.010 14 M CB 1.546 34.340 32.600 0.323 0.000 1.649 14 M HN 0.627 nan 8.290 nan 0.000 0.443 15 E N 3.004 123.170 120.200 -0.058 0.000 2.187 15 E HA 0.752 5.102 4.350 0.001 0.000 0.268 15 E C -0.604 175.820 176.600 -0.293 0.000 0.896 15 E CA -0.637 55.657 56.400 -0.176 0.000 0.766 15 E CB 2.323 31.966 29.700 -0.096 0.000 1.142 15 E HN 0.945 nan 8.360 nan 0.000 0.408 16 G N 0.899 109.332 108.800 -0.612 0.000 2.619 16 G HA2 0.753 4.713 3.960 0.001 0.000 0.305 16 G HA3 0.753 4.713 3.960 0.001 0.000 0.305 16 G C -1.748 172.870 174.900 -0.470 0.000 1.330 16 G CA -0.229 44.550 45.100 -0.535 0.000 0.789 16 G HN 0.579 nan 8.290 nan 0.000 0.487 17 A N -1.314 121.502 122.820 -0.006 0.000 2.574 17 A HA 0.778 5.098 4.320 0.001 0.000 0.297 17 A C -1.636 176.176 177.584 0.380 0.000 1.062 17 A CA -0.493 51.691 52.037 0.245 0.000 0.686 17 A CB 1.933 20.999 19.000 0.110 0.000 1.285 17 A HN 1.529 nan 8.150 nan 0.000 0.403 18 V N 2.397 122.520 119.914 0.347 0.000 2.531 18 V HA 0.386 4.506 4.120 0.001 0.000 0.301 18 V C -0.205 176.025 176.094 0.225 0.000 1.034 18 V CA -0.640 61.744 62.300 0.140 0.000 0.865 18 V CB 1.401 32.993 31.823 -0.385 0.000 0.995 18 V HN 0.991 nan 8.190 nan 0.000 0.424 19 N N 3.919 122.747 118.700 0.214 0.000 2.716 19 N HA -0.216 4.524 4.740 0.001 0.000 0.250 19 N C 1.200 176.820 175.510 0.183 0.000 1.033 19 N CA 1.720 54.900 53.050 0.215 0.000 0.727 19 N CB -1.109 37.533 38.487 0.257 0.000 0.950 19 N HN 1.552 nan 8.380 nan 0.000 0.541 20 G N -1.966 106.890 108.800 0.094 0.000 2.184 20 G HA2 -0.358 3.603 3.960 0.001 0.000 0.264 20 G HA3 -0.358 3.603 3.960 0.001 0.000 0.264 20 G C -0.177 174.635 174.900 -0.146 0.000 0.975 20 G CA 0.701 45.778 45.100 -0.039 0.000 0.642 20 G HN 0.738 nan 8.290 nan 0.000 0.536 21 H N 1.535 120.693 119.070 0.145 0.000 2.594 21 H HA 0.509 5.066 4.556 0.000 0.000 0.304 21 H C -2.255 173.231 175.328 0.262 0.000 1.068 21 H CA -1.390 54.764 56.048 0.178 0.000 1.308 21 H CB 1.487 31.358 29.762 0.181 0.000 1.409 21 H HN 0.201 nan 8.280 nan 0.000 0.460 22 P HA 0.224 nan 4.420 nan 0.000 0.282 22 P C -1.035 176.469 177.300 0.340 0.000 1.249 22 P CA -0.559 62.671 63.100 0.216 0.000 0.806 22 P CB 0.845 32.597 31.700 0.087 0.000 0.984 23 F N -0.854 119.188 119.950 0.154 0.000 2.711 23 F HA 0.895 5.422 4.527 0.000 0.000 0.313 23 F C -1.812 174.065 175.800 0.128 0.000 1.141 23 F CA -1.549 56.540 58.000 0.148 0.000 0.941 23 F CB 0.992 40.111 39.000 0.199 0.000 1.349 23 F HN 0.450 nan 8.300 nan 0.000 0.464 24 A N 2.027 124.982 122.820 0.225 0.000 2.488 24 A HA 0.834 5.154 4.320 0.001 0.000 0.298 24 A C -1.675 176.067 177.584 0.263 0.000 1.044 24 A CA -0.658 51.452 52.037 0.122 0.000 0.693 24 A CB 1.256 20.295 19.000 0.065 0.000 1.272 24 A HN 0.815 nan 8.150 nan 0.000 0.402 25 I N 1.279 122.013 120.570 0.272 0.000 2.647 25 I HA 0.419 4.590 4.170 0.001 0.000 0.295 25 I C -0.329 175.892 176.117 0.172 0.000 1.078 25 I CA -0.381 61.079 61.300 0.267 0.000 1.048 25 I CB 2.448 40.695 38.000 0.413 0.000 1.239 25 I HN 0.727 nan 8.210 nan 0.000 0.421 26 E N 2.843 123.098 120.200 0.091 0.000 2.244 26 E HA 0.733 5.083 4.350 0.001 0.000 0.266 26 E C -0.534 176.048 176.600 -0.030 0.000 0.914 26 E CA -0.814 55.612 56.400 0.042 0.000 0.794 26 E CB 2.779 32.501 29.700 0.036 0.000 1.210 26 E HN 0.780 nan 8.360 nan 0.000 0.414 27 G N 0.263 109.032 108.800 -0.052 0.000 2.667 27 G HA2 0.544 4.504 3.960 0.001 0.000 0.298 27 G HA3 0.544 4.504 3.960 0.001 0.000 0.298 27 G C -1.373 173.480 174.900 -0.079 0.000 1.377 27 G CA -0.383 44.654 45.100 -0.104 0.000 0.964 27 G HN 0.286 nan 8.290 nan 0.000 0.493 28 V N 0.241 120.111 119.914 -0.074 0.000 2.656 28 V HA 0.954 5.075 4.120 0.001 0.000 0.307 28 V C 0.565 176.621 176.094 -0.063 0.000 1.051 28 V CA 0.096 62.358 62.300 -0.064 0.000 0.893 28 V CB 1.538 33.337 31.823 -0.041 0.000 0.999 28 V HN 1.265 nan 8.190 nan 0.000 0.426 29 G N 2.545 111.307 108.800 -0.065 0.000 2.788 29 G HA2 0.841 4.801 3.960 0.001 0.000 0.293 29 G HA3 0.841 4.801 3.960 0.001 0.000 0.293 29 G C -1.875 173.001 174.900 -0.041 0.000 1.392 29 G CA -0.681 44.383 45.100 -0.061 0.000 0.810 29 G HN 1.029 nan 8.290 nan 0.000 0.508 30 L N -0.800 120.390 121.223 -0.056 0.000 2.472 30 L HA 0.916 5.256 4.340 0.001 0.000 0.260 30 L C -0.278 176.536 176.870 -0.093 0.000 0.963 30 L CA -0.287 54.542 54.840 -0.019 0.000 0.829 30 L CB 2.061 44.128 42.059 0.013 0.000 1.348 30 L HN 1.162 nan 8.230 nan 0.000 0.408 31 G N 2.062 110.856 108.800 -0.010 0.000 2.708 31 G HA2 0.555 4.515 3.960 0.001 0.000 0.289 31 G HA3 0.555 4.515 3.960 0.001 0.000 0.289 31 G C -1.839 173.237 174.900 0.294 0.000 1.416 31 G CA -0.837 44.234 45.100 -0.048 0.000 0.829 31 G HN 0.545 nan 8.290 nan 0.000 0.480 32 K N 1.514 122.107 120.400 0.322 0.000 2.530 32 K HA 0.301 4.622 4.320 0.001 0.000 0.230 32 K C -1.985 174.796 176.600 0.302 0.000 1.002 32 K CA -1.634 54.829 56.287 0.293 0.000 1.014 32 K CB 2.899 35.528 32.500 0.215 0.000 1.286 32 K HN 0.092 nan 8.250 nan 0.000 0.480 33 P HA -0.161 nan 4.420 nan 0.000 0.216 33 P C 0.512 177.675 177.300 -0.228 0.000 1.153 33 P CA 1.302 64.262 63.100 -0.234 0.000 0.858 33 P CB 0.133 31.445 31.700 -0.647 0.000 0.789 34 F N -0.474 119.550 119.950 0.124 0.000 2.456 34 F HA -0.005 4.522 4.527 0.000 0.000 0.298 34 F C 2.035 177.907 175.800 0.119 0.000 1.104 34 F CA 0.851 58.917 58.000 0.110 0.000 1.435 34 F CB -0.559 38.492 39.000 0.085 0.000 1.078 34 F HN -0.032 nan 8.300 nan 0.000 0.546 35 E N -0.319 120.039 120.200 0.264 0.000 2.447 35 E HA 0.149 4.499 4.350 0.001 0.000 0.195 35 E C 1.449 178.161 176.600 0.187 0.000 1.028 35 E CA 0.413 56.933 56.400 0.201 0.000 0.876 35 E CB 0.202 30.008 29.700 0.176 0.000 0.885 35 E HN 0.327 nan 8.360 nan 0.000 0.500 36 G N 2.384 111.307 108.800 0.206 0.000 2.225 36 G HA2 -0.300 3.660 3.960 0.001 0.000 0.264 36 G HA3 -0.300 3.660 3.960 0.001 0.000 0.264 36 G C -0.287 174.753 174.900 0.235 0.000 1.060 36 G CA 0.465 45.695 45.100 0.216 0.000 0.833 36 G HN 0.123 nan 8.290 nan 0.000 0.498 37 K N -0.242 120.291 120.400 0.223 0.000 2.371 37 K HA 0.700 5.020 4.320 0.001 0.000 0.251 37 K C 0.077 176.644 176.600 -0.054 0.000 0.934 37 K CA -0.785 55.578 56.287 0.127 0.000 0.798 37 K CB 1.881 34.500 32.500 0.198 0.000 1.204 37 K HN 0.561 nan 8.250 nan 0.000 0.427 38 Q N -0.408 119.183 119.800 -0.348 0.000 2.482 38 Q HA 0.635 4.975 4.340 0.001 0.000 0.286 38 Q C -1.471 174.253 176.000 -0.460 0.000 1.007 38 Q CA -1.060 54.456 55.803 -0.477 0.000 0.801 38 Q CB 2.108 30.369 28.738 -0.795 0.000 1.455 38 Q HN 0.608 nan 8.270 nan 0.000 0.398 39 S N 1.250 116.825 115.700 -0.207 0.000 2.579 39 S HA 0.888 5.359 4.470 0.001 0.000 0.272 39 S C -0.616 173.956 174.600 -0.046 0.000 1.141 39 S CA -0.789 57.391 58.200 -0.033 0.000 0.843 39 S CB 1.765 65.071 63.200 0.177 0.000 1.122 39 S HN 0.930 nan 8.310 nan 0.000 0.468 40 M N 0.374 119.969 119.600 -0.009 0.000 2.520 40 M HA 0.650 5.131 4.480 0.001 0.000 0.280 40 M C -2.348 173.936 176.300 -0.026 0.000 1.232 40 M CA -0.661 54.620 55.300 -0.031 0.000 0.892 40 M CB 2.049 34.621 32.600 -0.048 0.000 1.728 40 M HN 0.412 nan 8.290 nan 0.000 0.475 41 D N 2.844 123.216 120.400 -0.046 0.000 2.217 41 D HA 0.694 5.334 4.640 0.001 0.000 0.243 41 D C -1.238 175.011 176.300 -0.084 0.000 1.054 41 D CA -0.116 53.853 54.000 -0.051 0.000 0.838 41 D CB 2.412 43.189 40.800 -0.039 0.000 1.162 41 D HN 0.552 nan 8.370 nan 0.000 0.472 42 L N 1.900 123.067 121.223 -0.094 0.000 2.365 42 L HA 0.456 4.796 4.340 0.001 0.000 0.273 42 L C 0.154 177.001 176.870 -0.038 0.000 1.000 42 L CA -0.632 54.134 54.840 -0.124 0.000 0.819 42 L CB 1.943 43.875 42.059 -0.211 0.000 1.284 42 L HN -0.030 nan 8.230 nan 0.000 0.418 43 K N 2.085 122.480 120.400 -0.008 0.000 2.463 43 K HA 0.495 4.816 4.320 0.001 0.000 0.255 43 K C -1.157 175.495 176.600 0.087 0.000 0.942 43 K CA -0.730 55.576 56.287 0.032 0.000 0.814 43 K CB 2.494 35.003 32.500 0.014 0.000 1.122 43 K HN 0.235 nan 8.250 nan 0.000 0.425 44 V N 4.954 124.937 119.914 0.115 0.000 2.479 44 V HA 0.016 4.136 4.120 0.001 0.000 0.281 44 V C 0.997 177.159 176.094 0.113 0.000 1.031 44 V CA 0.287 62.678 62.300 0.151 0.000 1.038 44 V CB 0.839 32.746 31.823 0.141 0.000 0.981 44 V HN 0.728 nan 8.190 nan 0.000 0.478 45 K N 2.956 123.434 120.400 0.129 0.000 2.287 45 K HA 0.294 4.614 4.320 0.001 0.000 0.199 45 K C 0.377 177.036 176.600 0.098 0.000 1.061 45 K CA 0.498 56.842 56.287 0.095 0.000 0.976 45 K CB 0.763 33.313 32.500 0.083 0.000 0.898 45 K HN 0.711 nan 8.250 nan 0.000 0.492 46 E N -1.010 119.271 120.200 0.135 0.000 2.343 46 E HA 0.431 4.781 4.350 0.001 0.000 0.270 46 E C -0.315 176.399 176.600 0.191 0.000 0.895 46 E CA -0.329 56.152 56.400 0.134 0.000 0.767 46 E CB 2.084 31.853 29.700 0.114 0.000 1.248 46 E HN 0.224 nan 8.360 nan 0.000 0.440 47 G N 1.252 110.150 108.800 0.163 0.000 2.143 47 G HA2 -0.233 3.727 3.960 0.001 0.000 0.248 47 G HA3 -0.233 3.727 3.960 0.001 0.000 0.248 47 G C 0.405 175.374 174.900 0.115 0.000 0.991 47 G CA -0.090 45.123 45.100 0.189 0.000 0.689 47 G HN 0.716 nan 8.290 nan 0.000 0.522 48 G N 0.279 109.126 108.800 0.078 0.000 2.476 48 G HA2 0.665 4.626 3.960 0.001 0.000 0.269 48 G HA3 0.665 4.626 3.960 0.001 0.000 0.269 48 G C -1.111 173.793 174.900 0.008 0.000 1.195 48 G CA -0.374 44.740 45.100 0.024 0.000 0.843 48 G HN 0.358 nan 8.290 nan 0.000 0.545 49 P HA 0.253 nan 4.420 nan 0.000 0.280 49 P C -0.017 177.204 177.300 -0.132 0.000 1.244 49 P CA -0.507 62.560 63.100 -0.054 0.000 0.784 49 P CB 1.191 32.864 31.700 -0.045 0.000 0.913 50 L N 5.216 126.300 121.223 -0.232 0.000 2.559 50 L HA 0.040 4.380 4.340 0.001 0.000 0.274 50 L C -1.103 175.452 176.870 -0.525 0.000 1.205 50 L CA -0.993 53.522 54.840 -0.540 0.000 0.907 50 L CB -0.016 41.487 42.059 -0.928 0.000 1.153 50 L HN 0.336 nan 8.230 nan 0.000 0.490 51 P HA 0.084 nan 4.420 nan 0.000 0.256 51 P C -0.696 176.500 177.300 -0.174 0.000 1.384 51 P CA 0.169 63.130 63.100 -0.230 0.000 0.879 51 P CB -0.140 31.491 31.700 -0.116 0.000 1.403 52 F N -2.341 117.462 119.950 -0.244 0.000 2.650 52 F HA 0.812 5.339 4.527 0.000 0.000 0.320 52 F C -0.646 174.946 175.800 -0.347 0.000 1.091 52 F CA -2.457 55.359 58.000 -0.305 0.000 0.962 52 F CB 0.385 39.168 39.000 -0.363 0.000 1.363 52 F HN -0.208 nan 8.300 nan 0.000 0.482 53 A N 1.144 123.912 122.820 -0.088 0.000 2.491 53 A HA 0.157 4.477 4.320 0.001 0.000 0.261 53 A C 0.307 177.816 177.584 -0.126 0.000 1.101 53 A CA -0.181 51.729 52.037 -0.211 0.000 0.772 53 A CB -0.709 18.158 19.000 -0.222 0.000 1.043 53 A HN 0.959 nan 8.150 nan 0.000 0.501 54 Y N 1.771 121.795 120.300 -0.459 0.000 2.256 54 Y HA -0.236 4.315 4.550 0.000 0.000 0.288 54 Y C 1.719 177.580 175.900 -0.065 0.000 1.155 54 Y CA 2.508 60.425 58.100 -0.304 0.000 1.203 54 Y CB 0.159 38.322 38.460 -0.495 0.000 0.980 54 Y HN 0.803 nan 8.280 nan 0.000 0.530 55 D N 0.374 120.802 120.400 0.046 0.000 2.190 55 D HA -0.239 4.401 4.640 0.001 0.000 0.200 55 D C 2.117 178.627 176.300 0.349 0.000 0.992 55 D CA 1.876 55.958 54.000 0.136 0.000 0.854 55 D CB -0.561 40.139 40.800 -0.166 0.000 0.936 55 D HN 0.675 nan 8.370 nan 0.000 0.462 56 I N -2.067 118.622 120.570 0.199 0.000 2.756 56 I HA -0.151 4.019 4.170 0.001 0.000 0.262 56 I C 1.843 178.099 176.117 0.231 0.000 1.225 56 I CA 0.975 62.492 61.300 0.362 0.000 1.472 56 I CB -0.277 37.795 38.000 0.120 0.000 1.094 56 I HN -0.087 nan 8.210 nan 0.000 0.454 57 L N 1.131 122.298 121.223 -0.092 0.000 2.416 57 L HA 0.022 4.362 4.340 0.001 0.000 0.216 57 L C 2.776 179.507 176.870 -0.231 0.000 1.098 57 L CA 1.052 55.621 54.840 -0.452 0.000 0.840 57 L CB -0.713 40.895 42.059 -0.752 0.000 0.981 57 L HN 0.391 nan 8.230 nan 0.000 0.462 58 T N -3.514 111.148 114.554 0.180 0.000 2.821 58 T HA -0.171 4.179 4.350 0.001 0.000 0.267 58 T C 1.833 176.682 174.700 0.249 0.000 1.046 58 T CA 1.603 63.922 62.100 0.365 0.000 1.139 58 T CB -0.760 68.404 68.868 0.494 0.000 0.871 58 T HN 0.396 nan 8.240 nan 0.000 0.454 59 T N -0.537 114.105 114.554 0.147 0.000 3.160 59 T HA 0.181 4.531 4.350 0.001 0.000 0.257 59 T C 1.751 176.472 174.700 0.034 0.000 1.147 59 T CA 0.266 62.379 62.100 0.022 0.000 1.064 59 T CB -0.470 68.352 68.868 -0.077 0.000 0.949 59 T HN 0.278 nan 8.240 nan 0.000 0.526 60 V N -0.191 119.764 119.914 0.068 0.000 2.599 60 V HA 0.248 4.368 4.120 0.001 0.000 0.245 60 V C 1.316 177.549 176.094 0.231 0.000 1.046 60 V CA 0.287 62.705 62.300 0.197 0.000 1.065 60 V CB -0.619 31.292 31.823 0.147 0.000 0.703 60 V HN 0.450 nan 8.190 nan 0.000 0.464 66 R N 1.775 122.208 120.500 -0.112 0.000 2.357 66 R HA 0.108 4.448 4.340 0.001 0.000 0.202 66 R C 1.349 177.434 176.300 -0.358 0.000 1.047 66 R CA 0.577 56.375 56.100 -0.504 0.000 1.034 66 R CB -0.260 29.117 30.300 -1.538 0.000 0.875 66 R HN 0.507 nan 8.270 nan 0.000 0.473 67 V N -0.073 119.709 119.914 -0.221 0.000 2.469 67 V HA -0.182 3.938 4.120 0.001 0.000 0.251 67 V C 0.612 176.430 176.094 -0.460 0.000 1.064 67 V CA 1.327 63.408 62.300 -0.366 0.000 1.066 67 V CB -0.441 30.923 31.823 -0.764 0.000 0.667 67 V HN 0.181 nan 8.190 nan 0.000 0.461 68 F N 0.786 120.695 119.950 -0.069 0.000 2.606 68 F HA 0.600 5.128 4.527 0.000 0.000 0.347 68 F C 0.388 176.199 175.800 0.018 0.000 1.207 68 F CA 0.164 58.152 58.000 -0.021 0.000 1.306 68 F CB -0.069 38.933 39.000 0.003 0.000 1.657 68 F HN 0.053 nan 8.300 nan 0.000 0.606 69 A N 1.728 124.633 122.820 0.142 0.000 2.459 69 A HA 0.467 4.788 4.320 0.001 0.000 0.296 69 A C -0.890 176.810 177.584 0.193 0.000 1.039 69 A CA -1.028 51.092 52.037 0.139 0.000 0.698 69 A CB 1.166 20.234 19.000 0.113 0.000 1.261 69 A HN 0.333 nan 8.150 nan 0.000 0.405 70 K N 2.190 122.667 120.400 0.127 0.000 2.349 70 K HA 0.378 4.699 4.320 0.001 0.000 0.289 70 K C -1.587 175.057 176.600 0.074 0.000 1.064 70 K CA 0.201 56.577 56.287 0.149 0.000 0.947 70 K CB 0.128 32.702 32.500 0.122 0.000 1.007 70 K HN 0.629 nan 8.250 nan 0.000 0.478 71 Y N 5.500 125.857 120.300 0.094 0.000 2.331 71 Y HA 0.288 4.839 4.550 0.001 0.000 0.338 71 Y C -1.612 174.321 175.900 0.054 0.000 0.992 71 Y CA -1.827 56.308 58.100 0.058 0.000 1.121 71 Y CB 1.219 39.703 38.460 0.041 0.000 1.184 71 Y HN 0.652 nan 8.280 nan 0.000 0.469 72 P HA 0.095 nan 4.420 nan 0.000 0.276 72 P C 0.274 177.630 177.300 0.093 0.000 1.252 72 P CA -0.354 62.797 63.100 0.086 0.000 0.802 72 P CB 1.179 32.905 31.700 0.043 0.000 1.035 73 E N 0.935 121.172 120.200 0.062 0.000 2.204 73 E HA -0.220 4.131 4.350 0.001 0.000 0.195 73 E C 1.259 177.875 176.600 0.027 0.000 0.990 73 E CA 1.466 57.892 56.400 0.044 0.000 0.821 73 E CB -0.270 29.447 29.700 0.028 0.000 0.750 73 E HN 0.590 nan 8.360 nan 0.000 0.477 74 N N -0.293 118.418 118.700 0.019 0.000 2.521 74 N HA 0.015 4.755 4.740 0.001 0.000 0.188 74 N C 0.097 175.594 175.510 -0.023 0.000 1.146 74 N CA 0.266 53.315 53.050 -0.002 0.000 0.893 74 N CB 0.160 38.645 38.487 -0.003 0.000 0.975 74 N HN 0.045 nan 8.380 nan 0.000 0.451 75 I N 0.948 121.512 120.570 -0.009 0.000 2.418 75 I HA 0.239 4.409 4.170 0.001 0.000 0.287 75 I C -0.347 175.755 176.117 -0.024 0.000 1.008 75 I CA -1.428 59.839 61.300 -0.055 0.000 1.104 75 I CB 2.214 40.128 38.000 -0.142 0.000 1.264 75 I HN -0.174 nan 8.210 nan 0.000 0.438 76 V N 4.574 124.433 119.914 -0.092 0.000 2.557 76 V HA -0.086 4.034 4.120 0.001 0.000 0.301 76 V C 0.328 176.252 176.094 -0.283 0.000 1.026 76 V CA 0.510 62.731 62.300 -0.131 0.000 1.137 76 V CB 0.462 32.227 31.823 -0.098 0.000 0.917 76 V HN 0.680 nan 8.190 nan 0.000 0.484 77 D N 3.845 124.003 120.400 -0.402 0.000 2.479 77 D HA 0.099 4.739 4.640 0.001 0.000 0.218 77 D C 0.522 176.511 176.300 -0.519 0.000 1.131 77 D CA -0.386 53.137 54.000 -0.795 0.000 0.916 77 D CB 0.455 40.845 40.800 -0.684 0.000 1.022 77 D HN 0.547 nan 8.370 nan 0.000 0.515 78 Y N 3.738 123.572 120.300 -0.776 0.000 2.207 78 Y HA -0.212 4.338 4.550 0.001 0.000 0.287 78 Y C 1.153 176.580 175.900 -0.788 0.000 1.156 78 Y CA 1.724 59.332 58.100 -0.820 0.000 1.182 78 Y CB -0.160 37.603 38.460 -1.162 0.000 0.979 78 Y HN 0.375 nan 8.280 nan 0.000 0.521 79 F N -0.212 119.502 119.950 -0.393 0.000 2.149 79 F HA -0.066 4.462 4.527 0.000 0.000 0.294 79 F C 2.323 178.023 175.800 -0.166 0.000 1.095 79 F CA 1.336 59.055 58.000 -0.469 0.000 1.276 79 F CB -0.494 38.244 39.000 -0.438 0.000 1.023 79 F HN -0.237 nan 8.300 nan 0.000 0.480 80 K N -0.038 120.364 120.400 0.004 0.000 2.148 80 K HA -0.133 4.187 4.320 0.001 0.000 0.204 80 K C 1.988 178.646 176.600 0.096 0.000 1.050 80 K CA 0.834 57.164 56.287 0.072 0.000 0.942 80 K CB -0.209 32.269 32.500 -0.037 0.000 0.724 80 K HN 0.206 nan 8.250 nan 0.000 0.446 81 Q N 0.239 119.989 119.800 -0.084 0.000 2.364 81 Q HA -0.084 4.256 4.340 0.001 0.000 0.207 81 Q C 1.921 177.831 176.000 -0.151 0.000 0.970 81 Q CA 1.338 57.071 55.803 -0.117 0.000 0.888 81 Q CB 0.011 28.631 28.738 -0.196 0.000 0.951 81 Q HN 0.323 nan 8.270 nan 0.000 0.469 82 S N -0.955 114.607 115.700 -0.230 0.000 2.603 82 S HA 0.059 4.530 4.470 0.001 0.000 0.220 82 S C 0.448 174.830 174.600 -0.363 0.000 0.967 82 S CA -0.293 57.688 58.200 -0.365 0.000 0.920 82 S CB -0.138 62.747 63.200 -0.526 0.000 0.773 82 S HN 0.030 nan 8.310 nan 0.000 0.529 83 F N 2.237 122.192 119.950 0.008 0.000 2.403 83 F HA 0.462 4.989 4.527 0.000 0.000 0.326 83 F C -1.308 174.507 175.800 0.026 0.000 1.081 83 F CA -2.380 55.657 58.000 0.062 0.000 1.041 83 F CB 1.014 40.092 39.000 0.129 0.000 1.234 83 F HN -0.128 nan 8.300 nan 0.000 0.503 84 P HA -0.045 nan 4.420 nan 0.000 0.231 84 P C 0.652 178.050 177.300 0.164 0.000 1.168 84 P CA 1.043 64.304 63.100 0.268 0.000 0.779 84 P CB 0.269 32.059 31.700 0.149 0.000 0.844 85 E N 0.322 120.521 120.200 -0.002 0.000 2.085 85 E HA 0.108 4.458 4.350 0.001 0.000 0.194 85 E C 1.404 177.892 176.600 -0.187 0.000 0.994 85 E CA 1.519 57.878 56.400 -0.069 0.000 0.801 85 E CB -0.751 28.900 29.700 -0.082 0.000 0.743 85 E HN 0.330 nan 8.360 nan 0.000 0.453 86 G N -0.955 107.523 108.800 -0.538 0.000 2.582 86 G HA2 -0.055 3.906 3.960 0.001 0.000 0.222 86 G HA3 -0.055 3.906 3.960 0.001 0.000 0.222 86 G C -1.040 173.641 174.900 -0.364 0.000 1.311 86 G CA -0.478 44.087 45.100 -0.891 0.000 0.915 86 G HN 0.359 nan 8.290 nan 0.000 0.528 87 Y N -1.831 118.273 120.300 -0.327 0.000 2.670 87 Y HA 0.862 5.412 4.550 0.001 0.000 0.334 87 Y C -0.080 175.837 175.900 0.029 0.000 1.185 87 Y CA -0.522 57.525 58.100 -0.089 0.000 1.053 87 Y CB 0.997 39.462 38.460 0.009 0.000 1.298 87 Y HN 1.869 nan 8.280 nan 0.000 0.459 88 S N 1.027 116.755 115.700 0.047 0.000 2.599 88 S HA 0.836 5.306 4.470 0.001 0.000 0.287 88 S C -1.490 173.227 174.600 0.196 0.000 1.105 88 S CA -0.682 57.449 58.200 -0.115 0.000 0.899 88 S CB 2.094 65.228 63.200 -0.110 0.000 1.100 88 S HN 1.395 nan 8.310 nan 0.000 0.482 89 W N 0.706 122.013 121.300 0.012 0.000 3.031 89 W HA 0.771 5.432 4.660 0.001 0.000 0.337 89 W C -1.298 175.158 176.519 -0.105 0.000 1.187 89 W CA -0.827 56.512 57.345 -0.009 0.000 1.166 89 W CB 1.006 30.461 29.460 -0.009 0.000 1.437 89 W HN 0.953 nan 8.180 nan 0.000 0.551 90 E N 1.939 122.306 120.200 0.279 0.000 2.317 90 E HA 0.750 5.100 4.350 0.001 0.000 0.270 90 E C -1.485 175.221 176.600 0.176 0.000 0.885 90 E CA -1.195 55.303 56.400 0.163 0.000 0.760 90 E CB 3.468 33.172 29.700 0.007 0.000 1.227 90 E HN 0.536 nan 8.360 nan 0.000 0.434 91 R N 1.249 121.823 120.500 0.124 0.000 2.566 91 R HA 0.295 4.636 4.340 0.001 0.000 0.271 91 R C -1.515 174.706 176.300 -0.132 0.000 1.071 91 R CA -0.414 55.653 56.100 -0.054 0.000 0.915 91 R CB 2.120 32.330 30.300 -0.150 0.000 1.228 91 R HN 0.810 nan 8.270 nan 0.000 0.449 92 S N 3.856 119.453 115.700 -0.171 0.000 2.525 92 S HA 0.580 5.050 4.470 0.001 0.000 0.290 92 S C -0.147 174.292 174.600 -0.268 0.000 1.152 92 S CA -0.867 57.222 58.200 -0.185 0.000 1.072 92 S CB 1.524 64.649 63.200 -0.124 0.000 1.027 92 S HN 0.581 nan 8.310 nan 0.000 0.500 93 M N 3.434 122.867 119.600 -0.278 0.000 2.022 93 M HA 0.339 4.819 4.480 0.001 0.000 0.298 93 M C -0.605 175.562 176.300 -0.223 0.000 0.909 93 M CA -0.372 54.717 55.300 -0.352 0.000 0.914 93 M CB 1.314 33.625 32.600 -0.482 0.000 1.486 93 M HN 0.672 nan 8.290 nan 0.000 0.415 94 N N 3.117 121.697 118.700 -0.199 0.000 2.589 94 N HA 0.244 4.984 4.740 0.001 0.000 0.232 94 N C -1.678 173.740 175.510 -0.153 0.000 1.015 94 N CA -0.082 52.898 53.050 -0.118 0.000 0.931 94 N CB 0.423 38.863 38.487 -0.077 0.000 1.150 94 N HN 0.383 nan 8.380 nan 0.000 0.512 95 Y N 0.736 121.015 120.300 -0.035 0.000 2.301 95 Y HA 0.074 4.624 4.550 0.001 0.000 0.328 95 Y C 1.907 177.729 175.900 -0.130 0.000 1.242 95 Y CA -0.352 57.678 58.100 -0.116 0.000 1.323 95 Y CB 0.978 39.404 38.460 -0.058 0.000 1.266 95 Y HN 0.528 nan 8.280 nan 0.000 0.527 96 E N -0.375 119.800 120.200 -0.041 0.000 2.268 96 E HA -0.195 4.156 4.350 0.001 0.000 0.195 96 E C 0.290 176.948 176.600 0.097 0.000 0.995 96 E CA 1.457 57.865 56.400 0.015 0.000 0.836 96 E CB -0.180 29.525 29.700 0.009 0.000 0.763 96 E HN 0.745 nan 8.360 nan 0.000 0.491 97 D N -0.395 120.120 120.400 0.190 0.000 2.342 97 D HA 0.126 4.766 4.640 0.001 0.000 0.221 97 D C 1.283 177.623 176.300 0.066 0.000 1.101 97 D CA 0.338 54.440 54.000 0.170 0.000 0.837 97 D CB 0.481 41.439 40.800 0.263 0.000 0.938 97 D HN 0.323 nan 8.370 nan 0.000 0.508 98 G N -0.542 108.273 108.800 0.025 0.000 2.195 98 G HA2 -0.185 3.775 3.960 0.001 0.000 0.246 98 G HA3 -0.185 3.775 3.960 0.001 0.000 0.246 98 G C 0.725 175.524 174.900 -0.168 0.000 0.984 98 G CA -0.098 44.973 45.100 -0.048 0.000 0.633 98 G HN 0.786 nan 8.290 nan 0.000 0.525 99 G N 0.158 108.774 108.800 -0.307 0.000 2.305 99 G HA2 0.469 4.430 3.960 0.001 0.000 0.243 99 G HA3 0.469 4.430 3.960 0.001 0.000 0.243 99 G C -0.046 174.567 174.900 -0.478 0.000 1.288 99 G CA 0.319 44.832 45.100 -0.979 0.000 0.901 99 G HN 0.858 nan 8.290 nan 0.000 0.516 100 I N 1.082 121.414 120.570 -0.396 0.000 2.533 100 I HA 0.276 4.447 4.170 0.001 0.000 0.290 100 I C -0.543 175.575 176.117 0.001 0.000 1.056 100 I CA -0.730 60.529 61.300 -0.068 0.000 1.057 100 I CB 2.390 40.335 38.000 -0.091 0.000 1.240 100 I HN 0.318 nan 8.210 nan 0.000 0.423 101 C N 4.099 123.431 119.300 0.053 0.000 2.408 101 C HA 0.523 4.984 4.460 0.001 0.000 0.321 101 C C -0.140 174.677 174.990 -0.288 0.000 1.245 101 C CA -0.755 58.164 59.018 -0.166 0.000 1.523 101 C CB 0.938 28.565 27.740 -0.189 0.000 2.178 101 C HN 0.622 nan 8.230 nan 0.000 0.488 102 N N 1.518 120.005 118.700 -0.355 0.000 2.399 102 N HA 0.799 5.540 4.740 0.001 0.000 0.295 102 N C -0.590 174.713 175.510 -0.345 0.000 1.048 102 N CA -0.012 52.870 53.050 -0.280 0.000 0.886 102 N CB 1.848 40.222 38.487 -0.189 0.000 1.185 102 N HN 0.926 nan 8.380 nan 0.000 0.487 103 A N 0.392 123.098 122.820 -0.190 0.000 2.515 103 A HA 0.775 5.095 4.320 0.001 0.000 0.298 103 A C -0.527 176.993 177.584 -0.106 0.000 1.059 103 A CA -0.655 51.321 52.037 -0.102 0.000 0.698 103 A CB 1.097 20.146 19.000 0.083 0.000 1.289 103 A HN 0.613 nan 8.150 nan 0.000 0.404 104 T N -0.596 113.782 114.554 -0.294 0.000 2.906 104 T HA 0.745 5.095 4.350 0.001 0.000 0.295 104 T C -1.064 173.137 174.700 -0.832 0.000 1.061 104 T CA -0.802 60.980 62.100 -0.530 0.000 1.000 104 T CB 1.853 70.538 68.868 -0.305 0.000 1.103 104 T HN 0.687 nan 8.240 nan 0.000 0.486 105 N N 1.014 118.979 118.700 -1.226 0.000 2.397 105 N HA 0.362 5.102 4.740 0.001 0.000 0.291 105 N C -2.277 172.798 175.510 -0.724 0.000 1.065 105 N CA -0.432 52.002 53.050 -1.026 0.000 0.884 105 N CB 2.313 39.924 38.487 -1.460 0.000 1.551 105 N HN 0.801 nan 8.380 nan 0.000 0.487 106 D N 3.303 123.468 120.400 -0.391 0.000 2.349 106 D HA 0.411 5.052 4.640 0.001 0.000 0.232 106 D C -0.488 175.717 176.300 -0.160 0.000 1.071 106 D CA -0.237 53.612 54.000 -0.251 0.000 0.832 106 D CB 0.596 41.312 40.800 -0.140 0.000 1.086 106 D HN 0.480 nan 8.370 nan 0.000 0.504 107 I N 3.474 123.924 120.570 -0.199 0.000 2.362 107 I HA 0.285 4.455 4.170 0.001 0.000 0.289 107 I C 0.660 176.875 176.117 0.164 0.000 0.994 107 I CA -0.526 60.782 61.300 0.013 0.000 1.158 107 I CB 1.662 39.581 38.000 -0.136 0.000 1.315 107 I HN 0.311 nan 8.210 nan 0.000 0.451 108 T N 3.579 118.310 114.554 0.296 0.000 2.927 108 T HA 0.754 5.104 4.350 0.001 0.000 0.286 108 T C -0.778 174.190 174.700 0.445 0.000 1.040 108 T CA -0.875 61.408 62.100 0.306 0.000 1.010 108 T CB 2.276 71.241 68.868 0.161 0.000 1.177 108 T HN 0.311 nan 8.240 nan 0.000 0.546 109 L N 1.100 122.538 121.223 0.359 0.000 2.356 109 L HA 0.692 5.033 4.340 0.001 0.000 0.277 109 L C -1.577 175.341 176.870 0.079 0.000 0.996 109 L CA -0.263 54.695 54.840 0.197 0.000 0.822 109 L CB 1.799 44.005 42.059 0.246 0.000 1.256 109 L HN 0.811 nan 8.230 nan 0.000 0.413 110 D N 4.084 124.484 120.400 -0.001 0.000 2.473 110 D HA 0.552 5.192 4.640 0.001 0.000 0.253 110 D C 0.607 176.879 176.300 -0.048 0.000 1.233 110 D CA 0.886 54.882 54.000 -0.006 0.000 0.908 110 D CB 1.539 42.344 40.800 0.008 0.000 1.170 110 D HN 0.875 nan 8.370 nan 0.000 0.558 111 G N 4.891 113.666 108.800 -0.042 0.000 2.602 111 G HA2 -0.326 3.634 3.960 0.001 0.000 0.310 111 G HA3 -0.326 3.634 3.960 0.001 0.000 0.310 111 G C 0.539 175.374 174.900 -0.107 0.000 1.183 111 G CA 0.743 45.811 45.100 -0.054 0.000 0.979 111 G HN 0.621 nan 8.290 nan 0.000 0.545 112 D N 0.070 120.401 120.400 -0.115 0.000 2.424 112 D HA 0.327 4.967 4.640 0.001 0.000 0.220 112 D C 0.396 176.555 176.300 -0.234 0.000 1.150 112 D CA 0.456 54.356 54.000 -0.168 0.000 0.831 112 D CB -0.317 40.434 40.800 -0.082 0.000 0.981 112 D HN 0.633 nan 8.370 nan 0.000 0.500 113 C N 1.362 120.525 119.300 -0.229 0.000 2.319 113 C HA 0.505 4.965 4.460 0.001 0.000 0.323 113 C C -0.664 174.195 174.990 -0.217 0.000 1.277 113 C CA -0.759 58.154 59.018 -0.175 0.000 1.517 113 C CB -0.905 26.791 27.740 -0.072 0.000 2.206 113 C HN 0.239 nan 8.230 nan 0.000 0.486 114 Y N 5.529 125.851 120.300 0.036 0.000 2.377 114 Y HA 0.511 5.061 4.550 0.001 0.000 0.330 114 Y C 0.736 176.655 175.900 0.030 0.000 1.108 114 Y CA -0.002 58.164 58.100 0.111 0.000 1.308 114 Y CB 0.517 39.140 38.460 0.272 0.000 1.216 114 Y HN 0.465 nan 8.280 nan 0.000 0.518 115 I N 4.409 125.156 120.570 0.296 0.000 2.418 115 I HA 0.238 4.409 4.170 0.001 0.000 0.287 115 I C -1.259 175.084 176.117 0.376 0.000 1.008 115 I CA -1.031 60.370 61.300 0.169 0.000 1.104 115 I CB 1.056 39.125 38.000 0.115 0.000 1.264 115 I HN 0.413 nan 8.210 nan 0.000 0.438 116 Y N 3.975 124.348 120.300 0.120 0.000 2.341 116 Y HA 0.414 4.964 4.550 0.000 0.000 0.337 116 Y C 0.196 176.118 175.900 0.036 0.000 1.014 116 Y CA -1.741 56.403 58.100 0.072 0.000 1.111 116 Y CB 1.201 39.729 38.460 0.113 0.000 1.194 116 Y HN 0.500 nan 8.280 nan 0.000 0.462 117 E N 4.290 124.571 120.200 0.134 0.000 2.114 117 E HA 0.528 4.878 4.350 0.001 0.000 0.266 117 E C -1.494 175.088 176.600 -0.029 0.000 0.896 117 E CA -0.293 56.136 56.400 0.049 0.000 0.750 117 E CB 0.634 30.340 29.700 0.009 0.000 1.121 117 E HN 0.677 nan 8.360 nan 0.000 0.413 118 I N 3.750 124.324 120.570 0.007 0.000 2.433 118 I HA 0.403 4.574 4.170 0.001 0.000 0.292 118 I C -0.224 175.867 176.117 -0.043 0.000 1.001 118 I CA -0.916 60.353 61.300 -0.051 0.000 1.119 118 I CB 1.780 39.812 38.000 0.054 0.000 1.289 118 I HN 0.370 nan 8.210 nan 0.000 0.438 119 R N 5.784 126.231 120.500 -0.088 0.000 2.514 119 R HA 0.597 4.937 4.340 0.001 0.000 0.301 119 R C -1.936 174.372 176.300 0.013 0.000 0.962 119 R CA -0.452 55.615 56.100 -0.056 0.000 0.882 119 R CB 1.163 31.408 30.300 -0.091 0.000 1.143 119 R HN 0.490 nan 8.270 nan 0.000 0.452 120 F N 3.382 123.248 119.950 -0.139 0.000 2.557 120 F HA 0.476 5.003 4.527 0.000 0.000 0.316 120 F C -1.425 174.333 175.800 -0.070 0.000 1.141 120 F CA -0.532 57.416 58.000 -0.087 0.000 0.922 120 F CB 1.949 40.927 39.000 -0.037 0.000 1.194 120 F HN 0.505 nan 8.300 nan 0.000 0.443 121 D N 4.795 124.963 120.400 -0.386 0.000 2.575 121 D HA 0.328 4.968 4.640 0.001 0.000 0.250 121 D C -0.577 175.562 176.300 -0.269 0.000 1.279 121 D CA -0.325 53.563 54.000 -0.187 0.000 0.925 121 D CB 2.054 42.781 40.800 -0.122 0.000 1.261 121 D HN 0.761 nan 8.370 nan 0.000 0.567 122 G N 0.514 109.281 108.800 -0.055 0.000 2.416 122 G HA2 0.650 4.610 3.960 0.001 0.000 0.329 122 G HA3 0.650 4.610 3.960 0.001 0.000 0.329 122 G C -0.105 174.903 174.900 0.180 0.000 1.173 122 G CA -0.572 44.599 45.100 0.118 0.000 0.929 122 G HN 0.309 nan 8.290 nan 0.000 0.475 123 V N -0.595 119.385 119.914 0.110 0.000 3.130 123 V HA 0.690 4.811 4.120 0.001 0.000 0.310 123 V C 0.249 176.285 176.094 -0.097 0.000 1.158 123 V CA -1.213 61.118 62.300 0.051 0.000 1.029 123 V CB 1.836 33.656 31.823 -0.006 0.000 1.057 123 V HN 0.731 nan 8.190 nan 0.000 0.436 124 N N -0.529 118.150 118.700 -0.034 0.000 2.741 124 N HA -0.184 4.556 4.740 0.001 0.000 0.250 124 N C -0.730 174.675 175.510 -0.176 0.000 1.115 124 N CA 1.101 54.095 53.050 -0.092 0.000 0.724 124 N CB -1.460 36.953 38.487 -0.123 0.000 1.090 124 N HN 0.755 nan 8.380 nan 0.000 0.558 125 F N 1.470 121.434 119.950 0.023 0.000 2.472 125 F HA 0.277 4.804 4.527 0.000 0.000 0.364 125 F C -1.331 174.475 175.800 0.010 0.000 1.090 125 F CA -1.664 56.343 58.000 0.011 0.000 1.188 125 F CB 0.409 39.394 39.000 -0.025 0.000 1.105 125 F HN -0.113 nan 8.300 nan 0.000 0.536 126 P HA 0.064 nan 4.420 nan 0.000 0.268 126 P C 0.239 177.585 177.300 0.077 0.000 1.205 126 P CA -0.034 63.118 63.100 0.087 0.000 0.771 126 P CB 0.944 32.679 31.700 0.058 0.000 0.858 127 A N 3.682 126.534 122.820 0.054 0.000 1.948 127 A HA -0.236 4.085 4.320 0.001 0.000 0.220 127 A C 1.478 179.067 177.584 0.009 0.000 1.177 127 A CA 2.136 54.193 52.037 0.033 0.000 0.636 127 A CB -1.185 17.831 19.000 0.026 0.000 0.815 127 A HN 0.721 nan 8.150 nan 0.000 0.449 128 N N -0.234 118.469 118.700 0.006 0.000 2.268 128 N HA 0.232 4.972 4.740 0.001 0.000 0.204 128 N C 0.596 176.087 175.510 -0.031 0.000 1.124 128 N CA 0.545 53.587 53.050 -0.013 0.000 0.838 128 N CB -0.602 37.881 38.487 -0.007 0.000 0.994 128 N HN 0.290 nan 8.380 nan 0.000 0.489 129 G N 0.862 109.644 108.800 -0.030 0.000 2.580 129 G HA2 0.315 4.275 3.960 0.001 0.000 0.278 129 G HA3 0.315 4.275 3.960 0.001 0.000 0.278 129 G C -1.489 173.311 174.900 -0.167 0.000 1.212 129 G CA -1.271 43.781 45.100 -0.081 0.000 0.939 129 G HN 0.000 nan 8.290 nan 0.000 0.513 130 P HA -0.057 nan 4.420 nan 0.000 0.223 130 P C 1.758 178.864 177.300 -0.324 0.000 1.151 130 P CA 0.435 63.323 63.100 -0.353 0.000 0.787 130 P CB 0.238 31.612 31.700 -0.542 0.000 0.788 131 V N -0.007 119.708 119.914 -0.332 0.000 2.302 131 V HA -0.159 3.961 4.120 0.001 0.000 0.243 131 V C 2.610 178.580 176.094 -0.206 0.000 1.036 131 V CA 1.639 63.749 62.300 -0.316 0.000 1.020 131 V CB -1.070 30.445 31.823 -0.512 0.000 0.657 131 V HN 0.003 nan 8.190 nan 0.000 0.453 132 M N -0.394 119.128 119.600 -0.129 0.000 2.296 132 M HA -0.091 4.389 4.480 0.001 0.000 0.265 132 M C 1.979 178.231 176.300 -0.080 0.000 1.064 132 M CA 1.344 56.605 55.300 -0.064 0.000 1.109 132 M CB -1.164 31.434 32.600 -0.004 0.000 1.396 132 M HN 0.409 nan 8.290 nan 0.000 0.430 133 Q N 0.186 119.925 119.800 -0.101 0.000 2.360 133 Q HA 0.058 4.398 4.340 0.001 0.000 0.202 133 Q C -0.223 175.708 176.000 -0.115 0.000 0.915 133 Q CA -0.103 55.643 55.803 -0.095 0.000 0.943 133 Q CB 0.306 28.992 28.738 -0.086 0.000 1.064 133 Q HN 0.397 nan 8.270 nan 0.000 0.511 134 K N 0.464 120.774 120.400 -0.149 0.000 3.244 134 K HA -0.212 4.108 4.320 0.001 0.000 0.270 134 K C -0.106 176.407 176.600 -0.146 0.000 1.016 134 K CA 0.346 56.530 56.287 -0.171 0.000 0.754 134 K CB -0.875 31.527 32.500 -0.165 0.000 1.326 134 K HN 0.209 nan 8.250 nan 0.000 0.465 135 R N 0.269 120.673 120.500 -0.159 0.000 2.507 135 R HA 0.018 4.359 4.340 0.001 0.000 0.298 135 R C 0.492 176.702 176.300 -0.150 0.000 0.999 135 R CA 0.415 56.434 56.100 -0.136 0.000 1.082 135 R CB 0.626 30.845 30.300 -0.135 0.000 1.246 135 R HN 0.412 nan 8.270 nan 0.000 0.553 136 T N -3.495 110.955 114.554 -0.173 0.000 2.909 136 T HA 0.334 4.684 4.350 0.001 0.000 0.286 136 T C 1.013 175.629 174.700 -0.139 0.000 1.002 136 T CA -0.790 61.201 62.100 -0.182 0.000 1.074 136 T CB 2.073 70.801 68.868 -0.233 0.000 0.984 136 T HN -0.202 nan 8.240 nan 0.000 0.495 137 V N 1.655 121.492 119.914 -0.129 0.000 2.721 137 V HA 0.379 4.499 4.120 0.001 0.000 0.236 137 V C 0.510 176.576 176.094 -0.047 0.000 1.116 137 V CA 0.961 63.221 62.300 -0.068 0.000 1.148 137 V CB -0.276 31.513 31.823 -0.056 0.000 0.886 137 V HN 1.147 nan 8.190 nan 0.000 0.490 138 K N -1.336 119.017 120.400 -0.077 0.000 2.610 138 K HA 0.231 4.551 4.320 0.001 0.000 0.278 138 K C -2.077 174.502 176.600 -0.034 0.000 0.964 138 K CA -0.774 55.503 56.287 -0.016 0.000 0.859 138 K CB 0.693 33.243 32.500 0.083 0.000 1.434 138 K HN 0.044 nan 8.250 nan 0.000 0.410 139 W N 2.519 123.883 121.300 0.107 0.000 2.253 139 W HA 0.155 4.815 4.660 0.000 0.000 0.322 139 W C 0.374 176.957 176.519 0.107 0.000 1.342 139 W CA -0.173 57.233 57.345 0.101 0.000 1.218 139 W CB 0.720 30.219 29.460 0.065 0.000 1.205 139 W HN 0.313 nan 8.180 nan 0.000 0.551 140 E N 3.965 124.401 120.200 0.392 0.000 2.373 140 E HA 0.104 4.454 4.350 0.001 0.000 0.267 140 E C -1.971 174.778 176.600 0.248 0.000 1.032 140 E CA -1.760 54.813 56.400 0.289 0.000 0.889 140 E CB -0.085 29.758 29.700 0.239 0.000 0.984 140 E HN 0.019 nan 8.360 nan 0.000 0.425 141 P HA -0.084 nan 4.420 nan 0.000 0.263 141 P C -0.464 176.909 177.300 0.122 0.000 1.175 141 P CA 0.546 63.774 63.100 0.213 0.000 0.761 141 P CB 0.491 32.292 31.700 0.168 0.000 0.794 142 S N 1.136 116.898 115.700 0.104 0.000 2.632 142 S HA 0.737 5.207 4.470 0.001 0.000 0.289 142 S C -0.860 173.801 174.600 0.102 0.000 1.115 142 S CA -0.616 57.616 58.200 0.054 0.000 0.889 142 S CB 1.478 64.645 63.200 -0.055 0.000 1.116 142 S HN 0.210 nan 8.310 nan 0.000 0.486 143 T N 1.557 116.164 114.554 0.089 0.000 2.892 143 T HA 0.396 4.747 4.350 0.001 0.000 0.311 143 T C -0.736 174.059 174.700 0.159 0.000 1.033 143 T CA -0.443 61.743 62.100 0.145 0.000 0.991 143 T CB 1.031 69.980 68.868 0.134 0.000 0.981 143 T HN 0.737 nan 8.240 nan 0.000 0.457 144 E N 2.860 123.181 120.200 0.203 0.000 2.338 144 E HA 0.180 4.530 4.350 0.001 0.000 0.272 144 E C -0.538 176.151 176.600 0.149 0.000 1.029 144 E CA -0.420 56.079 56.400 0.165 0.000 0.872 144 E CB 0.584 30.423 29.700 0.232 0.000 1.015 144 E HN 0.381 nan 8.360 nan 0.000 0.417 145 K N 4.474 124.951 120.400 0.128 0.000 2.334 145 K HA 0.281 4.601 4.320 0.001 0.000 0.265 145 K C -1.027 175.599 176.600 0.044 0.000 1.039 145 K CA -0.557 55.765 56.287 0.058 0.000 0.920 145 K CB 0.829 33.412 32.500 0.139 0.000 1.160 145 K HN 0.321 nan 8.250 nan 0.000 0.451 146 L N 4.499 125.596 121.223 -0.210 0.000 2.307 146 L HA 0.459 4.800 4.340 0.001 0.000 0.282 146 L C -0.573 176.237 176.870 -0.101 0.000 1.051 146 L CA -0.502 54.198 54.840 -0.234 0.000 0.804 146 L CB 0.226 41.953 42.059 -0.552 0.000 1.197 146 L HN 0.508 nan 8.230 nan 0.000 0.431 147 Y N 0.615 120.830 120.300 -0.141 0.000 2.656 147 Y HA 0.802 5.353 4.550 0.001 0.000 0.334 147 Y C -1.383 174.478 175.900 -0.064 0.000 1.179 147 Y CA -1.632 56.420 58.100 -0.079 0.000 1.050 147 Y CB 1.065 39.482 38.460 -0.072 0.000 1.308 147 Y HN 0.105 nan 8.280 nan 0.000 0.456 148 V N 3.049 122.980 119.914 0.028 0.000 2.384 148 V HA 0.617 4.737 4.120 0.001 0.000 0.287 148 V C -0.502 175.627 176.094 0.059 0.000 1.020 148 V CA -0.700 61.565 62.300 -0.059 0.000 0.850 148 V CB 1.376 33.166 31.823 -0.055 0.000 0.987 148 V HN 0.810 nan 8.190 nan 0.000 0.436 149 R N 3.547 124.058 120.500 0.018 0.000 2.513 149 R HA 0.399 4.740 4.340 0.001 0.000 0.301 149 R C -0.519 175.788 176.300 0.013 0.000 0.968 149 R CA -0.395 55.746 56.100 0.070 0.000 0.872 149 R CB 0.963 31.357 30.300 0.157 0.000 1.177 149 R HN 0.762 nan 8.270 nan 0.000 0.444 150 D N 3.138 123.546 120.400 0.013 0.000 2.746 150 D HA -0.153 4.488 4.640 0.001 0.000 0.236 150 D C 0.542 176.837 176.300 -0.009 0.000 1.129 150 D CA 1.973 55.975 54.000 0.003 0.000 0.691 150 D CB -0.990 39.813 40.800 0.005 0.000 1.077 150 D HN 1.064 nan 8.370 nan 0.000 0.432 151 G N -1.442 107.349 108.800 -0.015 0.000 2.225 151 G HA2 -0.207 3.754 3.960 0.001 0.000 0.267 151 G HA3 -0.207 3.754 3.960 0.001 0.000 0.267 151 G C 0.260 175.135 174.900 -0.043 0.000 1.024 151 G CA 0.483 45.569 45.100 -0.024 0.000 0.784 151 G HN 0.968 nan 8.290 nan 0.000 0.507 152 V N 0.218 120.091 119.914 -0.069 0.000 2.638 152 V HA 0.635 4.755 4.120 0.001 0.000 0.306 152 V C 0.132 176.116 176.094 -0.183 0.000 1.052 152 V CA -1.088 61.154 62.300 -0.097 0.000 0.885 152 V CB 1.885 33.672 31.823 -0.060 0.000 0.999 152 V HN 0.409 nan 8.190 nan 0.000 0.424 153 L N 5.577 126.646 121.223 -0.256 0.000 2.319 153 L HA 0.522 4.862 4.340 0.001 0.000 0.280 153 L C -0.109 176.663 176.870 -0.164 0.000 1.099 153 L CA 0.694 55.341 54.840 -0.321 0.000 0.828 153 L CB 0.320 41.996 42.059 -0.638 0.000 1.150 153 L HN 0.649 nan 8.230 nan 0.000 0.442 154 K N 3.157 123.347 120.400 -0.349 0.000 2.395 154 K HA 0.849 5.169 4.320 0.001 0.000 0.247 154 K C -0.794 175.619 176.600 -0.312 0.000 0.973 154 K CA -0.865 55.188 56.287 -0.390 0.000 0.828 154 K CB 2.113 34.198 32.500 -0.691 0.000 1.272 154 K HN 0.752 nan 8.250 nan 0.000 0.439 155 G N 1.283 110.036 108.800 -0.079 0.000 2.707 155 G HA2 0.424 4.384 3.960 0.001 0.000 0.299 155 G HA3 0.424 4.384 3.960 0.001 0.000 0.299 155 G C -1.564 173.387 174.900 0.085 0.000 1.442 155 G CA -0.409 44.744 45.100 0.089 0.000 1.009 155 G HN 0.408 nan 8.290 nan 0.000 0.515 156 D N 0.409 120.909 120.400 0.168 0.000 2.362 156 D HA 0.617 5.258 4.640 0.001 0.000 0.247 156 D C -0.353 175.995 176.300 0.081 0.000 1.050 156 D CA -0.198 53.885 54.000 0.138 0.000 0.839 156 D CB 2.439 43.344 40.800 0.175 0.000 1.283 156 D HN 0.269 nan 8.370 nan 0.000 0.477 157 V N 1.518 121.449 119.914 0.027 0.000 2.686 157 V HA 0.402 4.522 4.120 0.001 0.000 0.306 157 V C -0.398 175.608 176.094 -0.147 0.000 1.065 157 V CA -1.118 61.126 62.300 -0.092 0.000 0.894 157 V CB 1.861 33.511 31.823 -0.289 0.000 1.004 157 V HN 0.359 nan 8.190 nan 0.000 0.424 158 N N 4.829 123.459 118.700 -0.118 0.000 2.406 158 N HA 0.550 5.290 4.740 0.001 0.000 0.251 158 N C -0.596 174.811 175.510 -0.172 0.000 1.069 158 N CA -0.389 52.592 53.050 -0.114 0.000 0.947 158 N CB 0.677 39.133 38.487 -0.053 0.000 1.111 158 N HN 0.512 nan 8.380 nan 0.000 0.497 159 M N 1.836 121.298 119.600 -0.230 0.000 2.508 159 M HA 0.614 5.095 4.480 0.001 0.000 0.327 159 M C -0.591 175.782 176.300 0.123 0.000 1.160 159 M CA -0.809 54.363 55.300 -0.213 0.000 0.980 159 M CB 1.776 33.924 32.600 -0.754 0.000 1.693 159 M HN 0.461 nan 8.290 nan 0.000 0.452 160 A N 2.919 125.918 122.820 0.298 0.000 2.381 160 A HA 0.712 5.032 4.320 0.001 0.000 0.299 160 A C -1.553 176.270 177.584 0.398 0.000 1.049 160 A CA -0.606 51.625 52.037 0.324 0.000 0.715 160 A CB 1.310 20.426 19.000 0.192 0.000 1.222 160 A HN 0.652 nan 8.150 nan 0.000 0.428 161 L N 2.044 123.379 121.223 0.187 0.000 2.264 161 L HA 0.529 4.869 4.340 0.001 0.000 0.289 161 L C 0.752 177.618 176.870 -0.006 0.000 1.044 161 L CA 0.252 55.006 54.840 -0.144 0.000 0.807 161 L CB 1.282 43.105 42.059 -0.393 0.000 1.192 161 L HN 0.714 nan 8.230 nan 0.000 0.425 162 S N 4.473 120.119 115.700 -0.089 0.000 2.585 162 S HA 0.612 5.083 4.470 0.001 0.000 0.273 162 S C -0.333 174.138 174.600 -0.214 0.000 1.339 162 S CA -0.394 57.643 58.200 -0.273 0.000 1.028 162 S CB 0.262 63.360 63.200 -0.169 0.000 0.906 162 S HN 0.505 nan 8.310 nan 0.000 0.528 163 L N 2.867 123.947 121.223 -0.238 0.000 2.354 163 L HA 0.468 4.808 4.340 0.001 0.000 0.269 163 L C -0.043 176.759 176.870 -0.114 0.000 1.005 163 L CA -0.834 53.916 54.840 -0.151 0.000 0.819 163 L CB 1.750 43.736 42.059 -0.122 0.000 1.311 163 L HN 0.648 nan 8.230 nan 0.000 0.423 164 E N 2.006 122.153 120.200 -0.089 0.000 2.406 164 E HA 0.202 4.552 4.350 0.001 0.000 0.247 164 E C 0.681 177.249 176.600 -0.053 0.000 1.160 164 E CA 0.743 57.107 56.400 -0.060 0.000 0.950 164 E CB 0.255 29.924 29.700 -0.052 0.000 0.993 164 E HN 0.895 nan 8.360 nan 0.000 0.472 165 G N 2.204 110.978 108.800 -0.043 0.000 3.465 165 G HA2 -0.119 3.842 3.960 0.001 0.000 0.196 165 G HA3 -0.119 3.842 3.960 0.001 0.000 0.196 165 G C 0.787 175.671 174.900 -0.027 0.000 1.170 165 G CA -0.011 45.070 45.100 -0.031 0.000 0.887 165 G HN 0.903 nan 8.290 nan 0.000 0.444 166 G N -0.317 108.455 108.800 -0.048 0.000 3.254 166 G HA2 0.440 4.400 3.960 0.001 0.000 0.219 166 G HA3 0.440 4.400 3.960 0.001 0.000 0.219 166 G C 1.044 175.911 174.900 -0.055 0.000 0.964 166 G CA 1.088 46.164 45.100 -0.040 0.000 0.823 166 G HN 1.780 nan 8.290 nan 0.000 0.579 167 G N -0.595 108.172 108.800 -0.056 0.000 2.611 167 G HA2 0.541 4.502 3.960 0.001 0.000 0.273 167 G HA3 0.541 4.502 3.960 0.001 0.000 0.273 167 G C -0.514 174.291 174.900 -0.159 0.000 1.305 167 G CA -0.208 44.887 45.100 -0.008 0.000 1.010 167 G HN 0.366 nan 8.290 nan 0.000 0.509 168 H N -1.877 117.241 119.070 0.080 0.000 2.821 168 H HA 0.345 4.901 4.556 0.001 0.000 0.373 168 H C -1.807 173.636 175.328 0.192 0.000 1.165 168 H CA -0.345 55.770 56.048 0.111 0.000 1.154 168 H CB 2.606 32.423 29.762 0.092 0.000 1.765 168 H HN 0.452 nan 8.280 nan 0.000 0.549 169 Y N 2.198 122.598 120.300 0.167 0.000 2.327 169 Y HA 0.318 4.868 4.550 0.001 0.000 0.325 169 Y C -0.712 175.327 175.900 0.231 0.000 0.999 169 Y CA -0.727 57.468 58.100 0.158 0.000 1.195 169 Y CB 0.685 39.203 38.460 0.096 0.000 1.132 169 Y HN 0.483 nan 8.280 nan 0.000 0.455 170 R N 3.879 124.365 120.500 -0.022 0.000 2.532 170 R HA 0.700 5.040 4.340 0.001 0.000 0.272 170 R C -1.210 175.024 176.300 -0.110 0.000 1.032 170 R CA -0.663 55.433 56.100 -0.007 0.000 1.089 170 R CB 1.546 31.854 30.300 0.013 0.000 1.098 170 R HN 0.733 nan 8.270 nan 0.000 0.526 171 C N 1.025 120.295 119.300 -0.051 0.000 2.891 171 C HA 0.267 4.727 4.460 0.001 0.000 0.342 171 C C -1.468 173.477 174.990 -0.075 0.000 1.126 171 C CA -0.668 58.244 59.018 -0.177 0.000 1.322 171 C CB 1.779 29.329 27.740 -0.316 0.000 1.763 171 C HN 0.816 nan 8.230 nan 0.000 0.491 172 D N 3.263 123.631 120.400 -0.053 0.000 2.349 172 D HA 0.444 5.084 4.640 0.001 0.000 0.232 172 D C -0.891 175.492 176.300 0.137 0.000 1.071 172 D CA -0.025 53.983 54.000 0.014 0.000 0.832 172 D CB 0.425 41.213 40.800 -0.020 0.000 1.086 172 D HN 0.483 nan 8.370 nan 0.000 0.504 173 F N 2.901 122.740 119.950 -0.185 0.000 2.408 173 F HA 0.380 4.908 4.527 0.001 0.000 0.344 173 F C 0.874 176.589 175.800 -0.142 0.000 1.112 173 F CA -0.750 57.131 58.000 -0.198 0.000 1.096 173 F CB 1.321 40.172 39.000 -0.249 0.000 1.129 173 F HN -0.039 nan 8.300 nan 0.000 0.486 174 K N 2.775 123.167 120.400 -0.013 0.000 2.579 174 K HA 0.352 4.672 4.320 0.001 0.000 0.250 174 K C -1.081 175.445 176.600 -0.124 0.000 0.952 174 K CA -0.574 55.692 56.287 -0.036 0.000 0.857 174 K CB 2.158 34.643 32.500 -0.024 0.000 1.123 174 K HN 0.461 nan 8.250 nan 0.000 0.433 175 T N 1.300 115.747 114.554 -0.178 0.000 2.859 175 T HA 0.378 4.728 4.350 0.001 0.000 0.281 175 T C -0.263 174.222 174.700 -0.359 0.000 1.005 175 T CA -0.486 61.409 62.100 -0.342 0.000 1.025 175 T CB 1.567 70.058 68.868 -0.628 0.000 0.977 175 T HN 0.299 nan 8.240 nan 0.000 0.458 176 T N 2.917 117.285 114.554 -0.311 0.000 2.792 176 T HA 0.514 4.865 4.350 0.001 0.000 0.280 176 T C -1.190 173.401 174.700 -0.182 0.000 0.990 176 T CA -0.458 61.516 62.100 -0.210 0.000 0.960 176 T CB 0.361 69.180 68.868 -0.081 0.000 0.939 176 T HN 0.393 nan 8.240 nan 0.000 0.439 177 Y N 1.969 122.346 120.300 0.129 0.000 2.360 177 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 177 Y C 0.620 176.665 175.900 0.241 0.000 1.039 177 Y CA -0.958 57.322 58.100 0.300 0.000 1.109 177 Y CB 1.464 40.111 38.460 0.312 0.000 1.201 177 Y HN 0.339 nan 8.280 nan 0.000 0.458 178 K N 2.365 123.075 120.400 0.517 0.000 2.613 178 K HA 0.682 5.002 4.320 0.001 0.000 0.248 178 K C -0.899 175.913 176.600 0.353 0.000 0.959 178 K CA -0.754 55.749 56.287 0.361 0.000 0.855 178 K CB 2.017 34.633 32.500 0.194 0.000 1.143 178 K HN 0.749 nan 8.250 nan 0.000 0.437 179 A N 2.397 125.383 122.820 0.276 0.000 2.425 179 A HA 0.127 4.447 4.320 0.001 0.000 0.242 179 A C 0.851 178.437 177.584 0.004 0.000 1.077 179 A CA -0.090 51.946 52.037 -0.002 0.000 0.781 179 A CB 0.348 19.126 19.000 -0.370 0.000 1.020 179 A HN 0.678 nan 8.150 nan 0.000 0.494 180 K N 0.506 120.875 120.400 -0.052 0.000 2.296 180 K HA -0.025 4.295 4.320 0.001 0.000 0.200 180 K C 0.451 177.019 176.600 -0.052 0.000 1.048 180 K CA 1.100 57.360 56.287 -0.045 0.000 0.966 180 K CB -0.176 32.286 32.500 -0.063 0.000 0.754 180 K HN 0.823 nan 8.250 nan 0.000 0.466 181 K N -0.461 119.889 120.400 -0.083 0.000 2.306 181 K HA 0.381 4.702 4.320 0.001 0.000 0.236 181 K C -0.267 176.291 176.600 -0.069 0.000 1.013 181 K CA -0.874 55.373 56.287 -0.068 0.000 0.857 181 K CB 1.534 33.989 32.500 -0.075 0.000 1.214 181 K HN -0.356 nan 8.250 nan 0.000 0.449 182 V N 1.884 121.771 119.914 -0.044 0.000 2.493 182 V HA 0.082 4.202 4.120 0.001 0.000 0.292 182 V C -0.298 175.758 176.094 -0.063 0.000 1.016 182 V CA -0.176 62.105 62.300 -0.030 0.000 1.097 182 V CB 0.475 32.289 31.823 -0.015 0.000 0.947 182 V HN 0.473 nan 8.190 nan 0.000 0.479 183 V N 4.842 124.716 119.914 -0.066 0.000 2.735 183 V HA 0.327 4.447 4.120 0.001 0.000 0.310 183 V C 0.093 176.190 176.094 0.006 0.000 1.061 183 V CA -0.822 61.405 62.300 -0.122 0.000 0.913 183 V CB 1.915 33.485 31.823 -0.422 0.000 1.005 183 V HN 0.935 nan 8.190 nan 0.000 0.428 184 Q N 2.936 122.727 119.800 -0.015 0.000 2.269 184 Q HA 0.161 4.501 4.340 0.001 0.000 0.300 184 Q C -0.916 175.127 176.000 0.073 0.000 1.070 184 Q CA 0.114 55.925 55.803 0.014 0.000 0.957 184 Q CB 0.397 29.125 28.738 -0.017 0.000 1.131 184 Q HN 0.585 nan 8.270 nan 0.000 0.377 185 L N 7.585 128.835 121.223 0.044 0.000 2.371 185 L HA 0.387 4.728 4.340 0.001 0.000 0.272 185 L C -1.743 175.102 176.870 -0.042 0.000 1.124 185 L CA -1.812 53.013 54.840 -0.025 0.000 0.816 185 L CB 0.552 42.566 42.059 -0.075 0.000 1.129 185 L HN 0.678 nan 8.230 nan 0.000 0.448 186 P HA 0.183 nan 4.420 nan 0.000 0.278 186 P C -1.131 176.180 177.300 0.018 0.000 1.266 186 P CA -0.638 62.444 63.100 -0.029 0.000 0.807 186 P CB 0.880 32.582 31.700 0.005 0.000 1.094 187 D N -0.376 120.040 120.400 0.027 0.000 2.377 187 D HA 0.078 4.718 4.640 0.001 0.000 0.245 187 D C 0.093 176.469 176.300 0.125 0.000 1.196 187 D CA 0.176 54.209 54.000 0.056 0.000 0.962 187 D CB -0.001 40.787 40.800 -0.021 0.000 1.127 187 D HN 0.406 nan 8.370 nan 0.000 0.471 188 Y N 0.330 120.656 120.300 0.045 0.000 2.702 188 Y HA 0.234 4.784 4.550 0.000 0.000 0.336 188 Y C 0.482 176.336 175.900 -0.077 0.000 1.235 188 Y CA 0.032 58.101 58.100 -0.052 0.000 1.492 188 Y CB 0.191 38.595 38.460 -0.094 0.000 1.308 188 Y HN 0.399 nan 8.280 nan 0.000 0.589 189 H N 1.497 120.309 119.070 -0.430 0.000 2.917 189 H HA 0.518 5.074 4.556 0.000 0.000 0.269 189 H C -2.183 172.630 175.328 -0.858 0.000 1.488 189 H CA -1.613 54.050 56.048 -0.641 0.000 1.173 189 H CB 0.626 30.200 29.762 -0.313 0.000 1.868 189 H HN 0.638 nan 8.280 nan 0.000 0.600 190 F N -0.180 119.643 119.950 -0.212 0.000 2.563 190 F HA 0.566 5.094 4.527 0.001 0.000 0.316 190 F C -0.360 175.225 175.800 -0.359 0.000 1.076 190 F CA -1.024 56.760 58.000 -0.360 0.000 0.921 190 F CB 2.582 41.245 39.000 -0.562 0.000 1.209 190 F HN 0.275 nan 8.300 nan 0.000 0.462 191 V N 2.018 121.899 119.914 -0.056 0.000 2.443 191 V HA 0.296 4.417 4.120 0.001 0.000 0.293 191 V C -0.942 175.088 176.094 -0.107 0.000 1.021 191 V CA -0.904 61.316 62.300 -0.133 0.000 0.848 191 V CB 1.524 33.213 31.823 -0.223 0.000 0.998 191 V HN 0.588 nan 8.190 nan 0.000 0.424 192 D N 3.535 123.938 120.400 0.006 0.000 2.350 192 D HA 0.333 4.973 4.640 0.001 0.000 0.249 192 D C -0.138 176.060 176.300 -0.171 0.000 1.119 192 D CA 0.270 54.290 54.000 0.033 0.000 0.886 192 D CB 0.535 41.404 40.800 0.115 0.000 1.195 192 D HN 0.482 nan 8.370 nan 0.000 0.437 193 H N 1.060 120.147 119.070 0.029 0.000 2.637 193 H HA 0.328 4.884 4.556 0.001 0.000 0.363 193 H C -0.844 174.476 175.328 -0.015 0.000 1.131 193 H CA -0.483 55.552 56.048 -0.021 0.000 1.183 193 H CB 1.826 31.553 29.762 -0.057 0.000 1.637 193 H HN 0.432 nan 8.280 nan 0.000 0.531 194 H N 2.307 121.301 119.070 -0.127 0.000 3.013 194 H HA 0.402 4.958 4.556 0.001 0.000 0.326 194 H C -1.538 173.754 175.328 -0.061 0.000 0.973 194 H CA -0.436 55.515 56.048 -0.163 0.000 1.369 194 H CB 0.650 30.180 29.762 -0.387 0.000 1.598 194 H HN 0.565 nan 8.280 nan 0.000 0.518 195 I N 4.051 124.425 120.570 -0.327 0.000 2.474 195 I HA 0.412 4.582 4.170 0.001 0.000 0.294 195 I C -1.087 174.938 176.117 -0.153 0.000 1.005 195 I CA -0.390 60.825 61.300 -0.142 0.000 1.113 195 I CB 1.229 39.245 38.000 0.028 0.000 1.289 195 I HN 0.675 nan 8.210 nan 0.000 0.436 196 E N 7.372 127.563 120.200 -0.016 0.000 2.274 196 E HA 0.382 4.732 4.350 0.001 0.000 0.269 196 E C -1.083 175.609 176.600 0.154 0.000 0.891 196 E CA -0.669 55.768 56.400 0.063 0.000 0.784 196 E CB 2.444 32.172 29.700 0.046 0.000 1.225 196 E HN 0.524 nan 8.360 nan 0.000 0.412 197 I N 4.236 124.914 120.570 0.181 0.000 2.578 197 I HA -0.059 4.112 4.170 0.001 0.000 0.286 197 I C 1.466 177.672 176.117 0.149 0.000 1.126 197 I CA 0.234 61.645 61.300 0.184 0.000 1.380 197 I CB 0.313 38.441 38.000 0.213 0.000 1.408 197 I HN 0.332 nan 8.210 nan 0.000 0.532 198 K N 3.950 124.422 120.400 0.119 0.000 2.211 198 K HA 0.091 4.412 4.320 0.001 0.000 0.201 198 K C 0.519 177.142 176.600 0.038 0.000 1.052 198 K CA 0.558 56.892 56.287 0.078 0.000 0.973 198 K CB 0.211 32.749 32.500 0.064 0.000 0.766 198 K HN 0.764 nan 8.250 nan 0.000 0.466 199 S N -0.142 115.572 115.700 0.024 0.000 2.588 199 S HA 0.568 5.038 4.470 0.001 0.000 0.269 199 S C -1.104 173.452 174.600 -0.073 0.000 1.157 199 S CA -1.026 57.130 58.200 -0.074 0.000 0.824 199 S CB 1.713 64.850 63.200 -0.105 0.000 1.126 199 S HN 0.453 nan 8.310 nan 0.000 0.464 200 H N -1.789 117.123 119.070 -0.263 0.000 3.024 200 H HA 0.654 5.211 4.556 0.000 0.000 0.324 200 H C -1.790 173.312 175.328 -0.377 0.000 1.347 200 H CA -0.904 54.896 56.048 -0.414 0.000 1.182 200 H CB 0.076 29.351 29.762 -0.811 0.000 1.889 200 H HN 0.439 nan 8.280 nan 0.000 0.528 201 D N 1.069 121.320 120.400 -0.248 0.000 2.384 201 D HA 0.008 4.648 4.640 0.001 0.000 0.244 201 D C 1.285 177.491 176.300 -0.157 0.000 1.251 201 D CA -0.369 53.511 54.000 -0.200 0.000 0.961 201 D CB 0.924 41.653 40.800 -0.118 0.000 1.116 201 D HN 0.757 nan 8.370 nan 0.000 0.484 202 K N 0.393 120.729 120.400 -0.107 0.000 2.152 202 K HA -0.211 4.110 4.320 0.001 0.000 0.206 202 K C 0.786 177.397 176.600 0.018 0.000 1.048 202 K CA 1.393 57.660 56.287 -0.032 0.000 0.933 202 K CB -0.228 32.257 32.500 -0.026 0.000 0.721 202 K HN 0.192 nan 8.250 nan 0.000 0.447 203 D N -0.201 120.199 120.400 -0.000 0.000 2.269 203 D HA -0.069 4.571 4.640 0.001 0.000 0.208 203 D C -0.271 176.113 176.300 0.139 0.000 0.963 203 D CA 0.464 54.490 54.000 0.044 0.000 0.864 203 D CB -0.148 40.655 40.800 0.005 0.000 0.936 203 D HN 0.288 nan 8.370 nan 0.000 0.505 204 Y N -1.307 118.945 120.300 -0.080 0.000 4.604 204 Y HA -0.337 4.214 4.550 0.000 0.000 0.230 204 Y C 1.923 177.729 175.900 -0.158 0.000 1.066 204 Y CA 0.664 58.639 58.100 -0.208 0.000 1.990 204 Y CB -2.419 35.846 38.460 -0.324 0.000 1.619 204 Y HN 0.077 nan 8.280 nan 0.000 0.649 205 S N -1.246 114.466 115.700 0.020 0.000 2.423 205 S HA -0.033 4.437 4.470 0.001 0.000 0.231 205 S C 0.549 175.148 174.600 -0.001 0.000 1.014 205 S CA 1.002 59.219 58.200 0.027 0.000 0.965 205 S CB 0.149 63.357 63.200 0.013 0.000 0.785 205 S HN 0.469 nan 8.310 nan 0.000 0.495 206 N N 0.821 119.488 118.700 -0.056 0.000 2.399 206 N HA 0.555 5.295 4.740 0.001 0.000 0.284 206 N C -1.808 173.623 175.510 -0.131 0.000 1.025 206 N CA -0.293 52.712 53.050 -0.075 0.000 0.885 206 N CB 2.374 40.819 38.487 -0.069 0.000 1.339 206 N HN 0.028 nan 8.380 nan 0.000 0.487 207 V N 2.112 121.945 119.914 -0.134 0.000 2.709 207 V HA 0.376 4.496 4.120 0.001 0.000 0.308 207 V C -0.132 175.921 176.094 -0.068 0.000 1.062 207 V CA -0.978 61.229 62.300 -0.156 0.000 0.901 207 V CB 2.477 34.088 31.823 -0.353 0.000 1.003 207 V HN 0.611 nan 8.190 nan 0.000 0.425 208 N N 4.337 123.020 118.700 -0.029 0.000 2.444 208 N HA 0.517 5.257 4.740 0.001 0.000 0.262 208 N C -1.558 173.992 175.510 0.067 0.000 0.974 208 N CA -0.407 52.649 53.050 0.011 0.000 0.933 208 N CB 1.475 39.965 38.487 0.004 0.000 1.137 208 N HN 0.610 nan 8.380 nan 0.000 0.498 209 L N 3.276 124.553 121.223 0.091 0.000 2.341 209 L HA 0.380 4.721 4.340 0.001 0.000 0.278 209 L C -1.078 175.889 176.870 0.162 0.000 1.005 209 L CA -0.758 54.172 54.840 0.150 0.000 0.818 209 L CB 1.510 43.678 42.059 0.182 0.000 1.259 209 L HN 0.692 nan 8.230 nan 0.000 0.418 210 H N 3.233 122.353 119.070 0.082 0.000 2.690 210 H HA 0.493 5.049 4.556 0.000 0.000 0.368 210 H C -1.376 173.996 175.328 0.073 0.000 1.150 210 H CA -0.378 55.714 56.048 0.073 0.000 1.174 210 H CB 1.927 31.738 29.762 0.082 0.000 1.684 210 H HN 0.577 nan 8.280 nan 0.000 0.538 211 E N 2.695 122.712 120.200 -0.306 0.000 2.340 211 E HA 0.227 4.578 4.350 0.001 0.000 0.273 211 E C -1.579 174.979 176.600 -0.071 0.000 0.891 211 E CA -0.987 55.359 56.400 -0.091 0.000 0.757 211 E CB 1.584 31.278 29.700 -0.011 0.000 1.231 211 E HN 0.860 nan 8.360 nan 0.000 0.439 212 H N 0.296 119.441 119.070 0.125 0.000 2.717 212 H HA 0.851 5.407 4.556 0.000 0.000 0.366 212 H C -1.627 173.785 175.328 0.139 0.000 1.132 212 H CA -0.777 55.358 56.048 0.146 0.000 1.180 212 H CB 1.899 31.799 29.762 0.230 0.000 1.678 212 H HN 0.476 nan 8.280 nan 0.000 0.537 213 A N 2.348 125.280 122.820 0.188 0.000 2.486 213 A HA 0.675 4.996 4.320 0.001 0.000 0.300 213 A C -1.410 176.195 177.584 0.036 0.000 1.048 213 A CA -0.953 51.086 52.037 0.003 0.000 0.696 213 A CB 1.547 20.470 19.000 -0.129 0.000 1.278 213 A HN 0.772 nan 8.150 nan 0.000 0.405 214 E N 0.641 120.829 120.200 -0.018 0.000 2.260 214 E HA 0.589 4.940 4.350 0.001 0.000 0.266 214 E C -0.397 176.186 176.600 -0.028 0.000 0.887 214 E CA -0.349 56.056 56.400 0.008 0.000 0.777 214 E CB 1.980 31.728 29.700 0.080 0.000 1.205 214 E HN 0.966 nan 8.360 nan 0.000 0.414 215 A N 3.045 125.739 122.820 -0.211 0.000 2.354 215 A HA 0.685 5.005 4.320 0.001 0.000 0.269 215 A C -0.581 176.974 177.584 -0.049 0.000 1.109 215 A CA -0.160 51.686 52.037 -0.318 0.000 0.800 215 A CB -0.073 18.277 19.000 -1.084 0.000 1.045 215 A HN 0.837 nan 8.150 nan 0.000 0.489 216 H N -2.049 117.017 119.070 -0.007 0.000 3.017 216 H HA 0.591 5.147 4.556 0.001 0.000 0.346 216 H C 0.100 175.536 175.328 0.180 0.000 1.286 216 H CA -0.161 55.919 56.048 0.052 0.000 1.120 216 H CB 0.952 30.742 29.762 0.047 0.000 1.860 216 H HN 0.205 nan 8.280 nan 0.000 0.542 217 S N -0.140 115.684 115.700 0.207 0.000 2.458 217 S HA 0.055 4.525 4.470 0.001 0.000 0.223 217 S C 0.375 175.164 174.600 0.315 0.000 1.019 217 S CA 0.634 58.926 58.200 0.154 0.000 0.937 217 S CB 0.034 63.259 63.200 0.042 0.000 0.788 217 S HN 0.622 nan 8.310 nan 0.000 0.511 218 E N -0.492 119.909 120.200 0.336 0.000 2.639 218 E HA 0.669 5.019 4.350 0.001 0.000 0.219 218 E C -0.963 175.670 176.600 0.056 0.000 0.800 218 E CA -0.617 55.914 56.400 0.218 0.000 1.002 218 E CB 0.875 30.647 29.700 0.120 0.000 1.621 218 E HN 0.012 nan 8.360 nan 0.000 0.396 219 L N 0.812 121.998 121.223 -0.061 0.000 2.341 219 L HA 0.517 4.858 4.340 0.001 0.000 0.254 219 L C -2.030 174.778 176.870 -0.102 0.000 1.040 219 L CA -1.759 52.985 54.840 -0.160 0.000 0.837 219 L CB 1.465 43.359 42.059 -0.274 0.000 1.425 219 L HN 0.587 nan 8.230 nan 0.000 0.414 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.023 63.100 -0.128 0.000 0.800 220 P CB 0.000 31.645 31.700 -0.092 0.000 0.726