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 2no5_1_A DATA FIRST_RESID 1 DATA SEQUENCE LVDSLRACVF XAYGTLLDVH SAVMRNADEV GASAEALSML WRQRQLEYSW DATA SEQUENCE TRTLMHQYAD FWQLTDEALT FALRTYHLED RKGLKDRLMS AYKELSAYPD DATA SEQUENCE AAETLEKLKS AGYIVAILSN GNDEMLQAAL KASKLDRVLD SCLSADDLKI DATA SEQUENCE YKPDPRIYQF ACDRLGVNPN EVCFVSSNAW DLGGAGKFGF NTVRINRQGN DATA SEQUENCE PPEYEFAPLK HQVNSLSELW PLLAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.893 176.870 0.039 0.000 1.165 1 L CA 0.000 54.854 54.840 0.024 0.000 0.813 1 L CB 0.000 42.077 42.059 0.031 0.000 0.961 2 V N -0.641 119.302 119.914 0.049 0.000 3.141 2 V HA 0.322 4.443 4.120 0.000 0.000 0.225 2 V C -0.505 175.635 176.094 0.076 0.000 1.352 2 V CA 1.022 63.365 62.300 0.072 0.000 1.316 2 V CB 1.176 33.042 31.823 0.073 0.000 1.126 2 V HN 0.934 nan 8.190 nan 0.000 0.493 3 D N -0.633 119.803 120.400 0.060 0.000 2.992 3 D HA 0.232 4.872 4.640 0.000 0.000 0.372 3 D C 0.366 176.692 176.300 0.043 0.000 1.374 3 D CA 0.703 54.742 54.000 0.066 0.000 0.769 3 D CB 0.712 41.544 40.800 0.055 0.000 1.215 3 D HN 0.388 nan 8.370 nan 0.000 0.473 4 S N -0.234 115.493 115.700 0.045 0.000 2.562 4 S HA 0.304 4.775 4.470 0.000 0.000 0.246 4 S C 0.319 174.947 174.600 0.047 0.000 1.056 4 S CA -0.635 57.584 58.200 0.031 0.000 1.042 4 S CB -0.357 62.857 63.200 0.023 0.000 0.822 4 S HN 0.165 nan 8.310 nan 0.000 0.465 5 L N 1.202 122.475 121.223 0.083 0.000 2.371 5 L HA 0.537 4.877 4.340 0.000 0.000 0.272 5 L C 1.437 178.382 176.870 0.126 0.000 1.124 5 L CA -0.720 54.196 54.840 0.127 0.000 0.816 5 L CB 0.559 42.738 42.059 0.201 0.000 1.129 5 L HN 0.188 nan 8.230 nan 0.000 0.448 6 R N 1.704 122.272 120.500 0.114 0.000 2.419 6 R HA 0.442 4.782 4.340 0.000 0.000 0.235 6 R C -0.137 176.264 176.300 0.169 0.000 0.899 6 R CA 0.066 56.217 56.100 0.085 0.000 1.048 6 R CB 1.100 31.422 30.300 0.037 0.000 1.182 6 R HN 0.714 nan 8.270 nan 0.000 0.544 7 A N 0.706 123.624 122.820 0.163 0.000 2.455 7 A HA 0.540 4.860 4.320 0.000 0.000 0.300 7 A C -1.034 176.530 177.584 -0.032 0.000 1.040 7 A CA -0.589 51.498 52.037 0.083 0.000 0.697 7 A CB 1.409 20.405 19.000 -0.007 0.000 1.265 7 A HN 0.208 nan 8.150 nan 0.000 0.407 8 C N 2.129 121.372 119.300 -0.095 0.000 2.298 8 C HA 0.646 5.107 4.460 0.000 0.000 0.323 8 C C 0.130 174.930 174.990 -0.317 0.000 1.284 8 C CA -0.623 58.210 59.018 -0.308 0.000 1.577 8 C CB 0.205 27.725 27.740 -0.366 0.000 2.249 8 C HN 0.596 nan 8.230 nan 0.000 0.497 9 V N 4.447 124.091 119.914 -0.450 0.000 2.398 9 V HA 0.529 4.649 4.120 0.000 0.000 0.286 9 V C -0.290 175.393 176.094 -0.685 0.000 1.026 9 V CA -0.129 61.973 62.300 -0.330 0.000 0.868 9 V CB 0.869 32.606 31.823 -0.143 0.000 0.982 9 V HN 0.694 nan 8.190 nan 0.000 0.443 13 Y N 1.945 122.331 120.300 0.145 0.000 2.784 13 Y HA 0.361 4.911 4.550 0.000 0.000 0.355 13 Y C 1.650 177.635 175.900 0.143 0.000 1.198 13 Y CA 1.751 59.940 58.100 0.150 0.000 1.588 13 Y CB 0.043 38.680 38.460 0.295 0.000 1.220 13 Y HN 1.262 nan 8.280 nan 0.000 0.517 14 G N 1.534 110.462 108.800 0.214 0.000 2.238 14 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 14 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 14 G C 0.885 175.900 174.900 0.193 0.000 0.996 14 G CA 0.413 45.645 45.100 0.220 0.000 0.632 14 G HN 0.557 nan 8.290 nan 0.000 0.503 15 T N 0.123 114.758 114.554 0.135 0.000 3.151 15 T HA 0.340 4.690 4.350 0.000 0.000 0.239 15 T C 2.216 176.958 174.700 0.070 0.000 0.979 15 T CA 1.066 63.193 62.100 0.044 0.000 1.194 15 T CB 0.042 68.917 68.868 0.012 0.000 0.982 15 T HN 0.144 nan 8.240 nan 0.000 0.428 16 L N 0.232 121.497 121.223 0.071 0.000 2.463 16 L HA 0.413 4.753 4.340 0.000 0.000 0.219 16 L C 0.031 176.956 176.870 0.092 0.000 1.088 16 L CA 0.363 55.227 54.840 0.040 0.000 0.849 16 L CB 0.181 42.153 42.059 -0.144 0.000 1.012 16 L HN 0.083 nan 8.230 nan 0.000 0.468 17 L N 0.006 121.244 121.223 0.024 0.000 2.329 17 L HA 0.343 4.683 4.340 0.000 0.000 0.279 17 L C -0.788 176.008 176.870 -0.123 0.000 1.014 17 L CA -0.629 54.127 54.840 -0.141 0.000 0.814 17 L CB 1.947 43.806 42.059 -0.332 0.000 1.257 17 L HN -0.154 nan 8.230 nan 0.000 0.424 18 D N 1.968 122.124 120.400 -0.405 0.000 2.380 18 D HA 0.118 4.759 4.640 0.000 0.000 0.230 18 D C 0.722 176.869 176.300 -0.255 0.000 1.154 18 D CA -0.290 53.408 54.000 -0.504 0.000 0.859 18 D CB 1.884 42.099 40.800 -0.974 0.000 1.045 18 D HN 0.338 nan 8.370 nan 0.000 0.495 19 V N 3.471 123.265 119.914 -0.200 0.000 2.871 19 V HA -0.114 4.006 4.120 0.000 0.000 0.256 19 V C 1.358 177.293 176.094 -0.264 0.000 1.082 19 V CA 1.339 63.457 62.300 -0.303 0.000 1.105 19 V CB -0.855 30.811 31.823 -0.261 0.000 0.713 19 V HN 0.527 nan 8.190 nan 0.000 0.473 20 H N 2.399 121.439 119.070 -0.049 0.000 2.390 20 H HA -0.133 4.424 4.556 0.000 0.000 0.298 20 H C 2.665 177.975 175.328 -0.030 0.000 1.106 20 H CA 2.272 58.312 56.048 -0.014 0.000 1.297 20 H CB -0.537 29.234 29.762 0.016 0.000 1.375 20 H HN 0.712 nan 8.280 nan 0.000 0.509 21 S N 0.415 116.133 115.700 0.031 0.000 2.440 21 S HA -0.143 4.328 4.470 0.000 0.000 0.238 21 S C 2.332 176.945 174.600 0.022 0.000 1.010 21 S CA 0.671 58.870 58.200 -0.001 0.000 0.972 21 S CB -0.392 62.764 63.200 -0.073 0.000 0.774 21 S HN 0.523 nan 8.310 nan 0.000 0.501 22 A N 1.322 124.153 122.820 0.018 0.000 1.873 22 A HA 0.114 4.434 4.320 0.000 0.000 0.215 22 A C 2.377 180.073 177.584 0.186 0.000 1.186 22 A CA 1.640 53.743 52.037 0.111 0.000 0.616 22 A CB -0.873 18.221 19.000 0.156 0.000 0.823 22 A HN 0.500 nan 8.150 nan 0.000 0.442 23 V N -0.534 119.497 119.914 0.194 0.000 2.535 23 V HA -0.138 3.982 4.120 0.000 0.000 0.246 23 V C 2.479 178.637 176.094 0.107 0.000 1.045 23 V CA 1.536 63.946 62.300 0.182 0.000 1.058 23 V CB -0.533 31.414 31.823 0.207 0.000 0.689 23 V HN 0.600 nan 8.190 nan 0.000 0.461 24 M N 0.102 119.758 119.600 0.094 0.000 2.159 24 M HA -0.133 4.347 4.480 0.000 0.000 0.263 24 M C 2.206 178.533 176.300 0.045 0.000 1.063 24 M CA 1.730 57.069 55.300 0.065 0.000 1.110 24 M CB -0.374 32.264 32.600 0.062 0.000 1.374 24 M HN 0.229 nan 8.290 nan 0.000 0.411 25 R N -0.189 120.339 120.500 0.047 0.000 2.323 25 R HA 0.022 4.363 4.340 0.000 0.000 0.198 25 R C 0.459 176.782 176.300 0.039 0.000 0.988 25 R CA 0.499 56.620 56.100 0.035 0.000 1.041 25 R CB -0.028 30.290 30.300 0.031 0.000 0.926 25 R HN 0.512 nan 8.270 nan 0.000 0.476 26 N N -0.608 118.121 118.700 0.049 0.000 2.160 26 N HA 0.111 4.852 4.740 0.000 0.000 0.226 26 N C 0.818 176.345 175.510 0.029 0.000 1.256 26 N CA 0.190 53.264 53.050 0.040 0.000 0.890 26 N CB 1.141 39.659 38.487 0.051 0.000 1.116 26 N HN 0.046 nan 8.380 nan 0.000 0.517 27 A N 1.862 124.700 122.820 0.029 0.000 1.896 27 A HA -0.249 4.071 4.320 0.000 0.000 0.220 27 A C 1.741 179.328 177.584 0.005 0.000 1.206 27 A CA 1.908 53.956 52.037 0.017 0.000 0.647 27 A CB -0.414 18.597 19.000 0.018 0.000 0.828 27 A HN 0.099 nan 8.150 nan 0.000 0.455 28 D N -0.805 119.600 120.400 0.007 0.000 2.116 28 D HA -0.172 4.468 4.640 0.000 0.000 0.193 28 D C 1.891 178.192 176.300 0.001 0.000 0.998 28 D CA 1.512 55.513 54.000 0.003 0.000 0.836 28 D CB -0.442 40.361 40.800 0.005 0.000 0.951 28 D HN 0.691 nan 8.370 nan 0.000 0.449 29 E N 0.163 120.365 120.200 0.003 0.000 2.150 29 E HA -0.103 4.247 4.350 0.000 0.000 0.193 29 E C 2.079 178.674 176.600 -0.008 0.000 0.985 29 E CA 0.399 56.798 56.400 -0.001 0.000 0.814 29 E CB 0.303 30.004 29.700 0.001 0.000 0.752 29 E HN 0.072 nan 8.360 nan 0.000 0.466 30 V N -0.112 119.796 119.914 -0.010 0.000 2.407 30 V HA 0.017 4.137 4.120 0.000 0.000 0.245 30 V C 1.267 177.344 176.094 -0.028 0.000 1.041 30 V CA 1.183 63.469 62.300 -0.024 0.000 1.040 30 V CB -0.360 31.446 31.823 -0.027 0.000 0.671 30 V HN 0.554 nan 8.190 nan 0.000 0.455 31 G N -0.837 107.949 108.800 -0.023 0.000 2.526 31 G HA2 0.104 4.064 3.960 0.000 0.000 0.250 31 G HA3 0.104 4.064 3.960 0.000 0.000 0.250 31 G C 0.469 175.348 174.900 -0.035 0.000 1.289 31 G CA -0.233 44.854 45.100 -0.022 0.000 0.947 31 G HN 0.811 nan 8.290 nan 0.000 0.517 32 A N -0.751 122.050 122.820 -0.031 0.000 2.168 32 A HA 0.411 4.731 4.320 0.000 0.000 0.215 32 A C 2.317 179.862 177.584 -0.064 0.000 1.152 32 A CA 2.456 54.474 52.037 -0.033 0.000 0.716 32 A CB -0.302 18.688 19.000 -0.017 0.000 0.794 32 A HN 1.419 nan 8.150 nan 0.000 0.465 33 S N -0.616 115.018 115.700 -0.109 0.000 2.593 33 S HA 0.321 4.792 4.470 0.000 0.000 0.217 33 S C 1.989 176.424 174.600 -0.275 0.000 0.966 33 S CA 0.440 58.496 58.200 -0.241 0.000 0.914 33 S CB -0.184 62.790 63.200 -0.376 0.000 0.776 33 S HN 0.747 nan 8.310 nan 0.000 0.523 34 A N 2.154 124.889 122.820 -0.142 0.000 1.894 34 A HA -0.282 4.038 4.320 0.000 0.000 0.220 34 A C 2.047 179.594 177.584 -0.062 0.000 1.237 34 A CA 2.315 54.302 52.037 -0.083 0.000 0.660 34 A CB -0.740 18.245 19.000 -0.025 0.000 0.835 34 A HN 0.482 nan 8.150 nan 0.000 0.461 35 E N -0.296 119.877 120.200 -0.045 0.000 2.107 35 E HA 0.062 4.412 4.350 0.000 0.000 0.191 35 E C 2.054 178.647 176.600 -0.013 0.000 0.982 35 E CA 1.493 57.895 56.400 0.004 0.000 0.809 35 E CB -0.581 29.130 29.700 0.019 0.000 0.756 35 E HN 0.490 nan 8.360 nan 0.000 0.459 36 A N 0.920 123.683 122.820 -0.094 0.000 1.865 36 A HA -0.184 4.136 4.320 0.000 0.000 0.217 36 A C 2.329 179.840 177.584 -0.122 0.000 1.191 36 A CA 1.767 53.739 52.037 -0.109 0.000 0.623 36 A CB -1.089 17.773 19.000 -0.230 0.000 0.826 36 A HN 0.409 nan 8.150 nan 0.000 0.444 37 L N -0.538 120.487 121.223 -0.330 0.000 2.079 37 L HA -0.134 4.207 4.340 0.000 0.000 0.210 37 L C 2.583 179.507 176.870 0.090 0.000 1.081 37 L CA 2.399 57.132 54.840 -0.178 0.000 0.752 37 L CB -0.401 41.520 42.059 -0.230 0.000 0.896 37 L HN 0.353 nan 8.230 nan 0.000 0.433 38 S N -0.818 114.944 115.700 0.104 0.000 2.368 38 S HA -0.204 4.266 4.470 0.000 0.000 0.225 38 S C 1.960 176.664 174.600 0.173 0.000 1.030 38 S CA 1.800 60.123 58.200 0.205 0.000 0.999 38 S CB -0.224 63.071 63.200 0.158 0.000 0.844 38 S HN 0.521 nan 8.310 nan 0.000 0.459 39 M N 0.295 119.974 119.600 0.133 0.000 2.132 39 M HA -0.047 4.433 4.480 0.000 0.000 0.263 39 M C 2.141 178.526 176.300 0.142 0.000 1.065 39 M CA 1.071 56.445 55.300 0.123 0.000 1.122 39 M CB -0.460 32.212 32.600 0.119 0.000 1.365 39 M HN 0.331 nan 8.290 nan 0.000 0.411 40 L N -0.079 121.258 121.223 0.189 0.000 2.079 40 L HA -0.184 4.156 4.340 0.000 0.000 0.210 40 L C 2.092 179.097 176.870 0.224 0.000 1.081 40 L CA 1.855 56.826 54.840 0.218 0.000 0.752 40 L CB -0.840 41.403 42.059 0.306 0.000 0.896 40 L HN 0.444 nan 8.230 nan 0.000 0.433 41 W N 0.631 121.933 121.300 0.004 0.000 2.379 41 W HA -0.205 4.456 4.660 0.000 0.000 0.307 41 W C 2.829 179.262 176.519 -0.143 0.000 1.200 41 W CA 1.861 59.163 57.345 -0.072 0.000 1.297 41 W CB -0.592 28.831 29.460 -0.062 0.000 1.140 41 W HN 0.158 nan 8.180 nan 0.000 0.507 42 R N 0.716 121.189 120.500 -0.045 0.000 2.083 42 R HA -0.201 4.139 4.340 0.000 0.000 0.237 42 R C 2.279 178.487 176.300 -0.154 0.000 1.137 42 R CA 2.516 58.516 56.100 -0.166 0.000 0.951 42 R CB -1.089 29.159 30.300 -0.086 0.000 0.851 42 R HN 0.384 nan 8.270 nan 0.000 0.434 43 Q N -0.740 119.016 119.800 -0.074 0.000 2.224 43 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 43 Q C 1.900 177.733 176.000 -0.278 0.000 0.970 43 Q CA 0.908 56.643 55.803 -0.113 0.000 0.865 43 Q CB 0.023 28.760 28.738 -0.001 0.000 0.922 43 Q HN 0.128 nan 8.270 nan 0.000 0.445 44 R N 0.558 120.868 120.500 -0.316 0.000 2.173 44 R HA -0.020 4.321 4.340 0.000 0.000 0.208 44 R C 1.990 177.688 176.300 -1.004 0.000 1.035 44 R CA 0.691 56.388 56.100 -0.672 0.000 1.004 44 R CB -0.255 29.709 30.300 -0.560 0.000 0.917 44 R HN 0.407 nan 8.270 nan 0.000 0.462 45 Q N 0.810 120.245 119.800 -0.608 0.000 2.002 45 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 45 Q C 2.036 177.654 176.000 -0.637 0.000 0.988 45 Q CA 1.543 56.995 55.803 -0.584 0.000 0.843 45 Q CB -0.125 28.266 28.738 -0.578 0.000 0.908 45 Q HN 0.243 nan 8.270 nan 0.000 0.420 46 L N 0.584 121.380 121.223 -0.712 0.000 2.042 46 L HA -0.207 4.133 4.340 0.000 0.000 0.210 46 L C 2.670 178.650 176.870 -1.484 0.000 1.076 46 L CA 1.681 55.792 54.840 -1.214 0.000 0.749 46 L CB -0.593 40.629 42.059 -1.396 0.000 0.893 46 L HN 0.456 nan 8.230 nan 0.000 0.432 47 E N -0.131 119.523 120.200 -0.909 0.000 2.058 47 E HA -0.260 4.090 4.350 0.000 0.000 0.194 47 E C 2.252 178.704 176.600 -0.246 0.000 0.997 47 E CA 1.609 57.749 56.400 -0.433 0.000 0.801 47 E CB -0.122 29.394 29.700 -0.307 0.000 0.746 47 E HN 0.415 nan 8.360 nan 0.000 0.450 48 Y N 1.041 121.137 120.300 -0.340 0.000 2.274 48 Y HA -0.175 4.376 4.550 0.000 0.000 0.290 48 Y C 2.876 178.606 175.900 -0.284 0.000 1.145 48 Y CA 1.192 59.135 58.100 -0.262 0.000 1.203 48 Y CB -1.115 37.191 38.460 -0.258 0.000 0.984 48 Y HN 0.214 nan 8.280 nan 0.000 0.533 49 S N -1.320 114.153 115.700 -0.378 0.000 2.371 49 S HA -0.143 4.328 4.470 0.000 0.000 0.224 49 S C 1.829 176.354 174.600 -0.124 0.000 1.029 49 S CA 0.897 58.755 58.200 -0.571 0.000 0.978 49 S CB -0.792 61.754 63.200 -1.090 0.000 0.833 49 S HN 0.426 nan 8.310 nan 0.000 0.466 50 W N 2.883 124.112 121.300 -0.118 0.000 2.407 50 W HA 0.054 4.715 4.660 0.001 0.000 0.305 50 W C 3.107 179.621 176.519 -0.010 0.000 1.196 50 W CA 1.582 58.891 57.345 -0.061 0.000 1.311 50 W CB -1.771 27.612 29.460 -0.129 0.000 1.135 50 W HN 0.595 nan 8.180 nan 0.000 0.514 51 T N -0.959 113.733 114.554 0.229 0.000 2.821 51 T HA -0.106 4.244 4.350 0.000 0.000 0.267 51 T C 1.837 176.596 174.700 0.097 0.000 1.046 51 T CA 1.132 63.315 62.100 0.139 0.000 1.139 51 T CB -0.454 68.482 68.868 0.113 0.000 0.871 51 T HN 0.064 nan 8.240 nan 0.000 0.454 52 R N 0.378 120.941 120.500 0.104 0.000 2.092 52 R HA -0.023 4.317 4.340 0.000 0.000 0.231 52 R C 2.891 179.263 176.300 0.119 0.000 1.119 52 R CA 1.629 57.786 56.100 0.096 0.000 0.970 52 R CB -0.781 29.578 30.300 0.099 0.000 0.864 52 R HN 0.440 nan 8.270 nan 0.000 0.440 53 T N 0.938 115.605 114.554 0.188 0.000 2.812 53 T HA -0.015 4.335 4.350 0.000 0.000 0.264 53 T C 1.886 176.547 174.700 -0.066 0.000 1.042 53 T CA 0.758 62.946 62.100 0.147 0.000 1.140 53 T CB -0.057 68.986 68.868 0.291 0.000 0.870 53 T HN 0.092 nan 8.240 nan 0.000 0.445 54 L N 1.085 122.288 121.223 -0.032 0.000 2.081 54 L HA -0.113 4.227 4.340 0.000 0.000 0.212 54 L C 2.481 179.210 176.870 -0.235 0.000 1.080 54 L CA 1.826 56.593 54.840 -0.121 0.000 0.754 54 L CB -0.478 41.577 42.059 -0.007 0.000 0.893 54 L HN 0.527 nan 8.230 nan 0.000 0.433 55 M N -2.683 116.843 119.600 -0.124 0.000 2.383 55 M HA 0.208 4.688 4.480 0.000 0.000 0.247 55 M C -0.212 176.135 176.300 0.079 0.000 1.117 55 M CA 0.125 55.422 55.300 -0.005 0.000 0.995 55 M CB 0.229 32.855 32.600 0.045 0.000 1.480 55 M HN 0.118 nan 8.290 nan 0.000 0.485 56 H N 0.391 119.505 119.070 0.074 0.000 2.880 56 H HA -0.150 4.406 4.556 0.000 0.000 0.304 56 H C -0.458 174.915 175.328 0.075 0.000 1.259 56 H CA 0.982 57.071 56.048 0.068 0.000 1.153 56 H CB -1.780 28.008 29.762 0.043 0.000 1.395 56 H HN 0.702 nan 8.280 nan 0.000 0.420 57 Q N 0.354 120.238 119.800 0.139 0.000 2.928 57 Q HA 0.214 4.554 4.340 0.000 0.000 0.353 57 Q C -0.886 175.193 176.000 0.131 0.000 0.870 57 Q CA -0.663 55.209 55.803 0.115 0.000 0.963 57 Q CB 0.178 28.953 28.738 0.062 0.000 1.419 57 Q HN 0.356 nan 8.270 nan 0.000 0.396 58 Y N 0.911 121.241 120.300 0.049 0.000 2.610 58 Y HA 0.379 4.929 4.550 0.000 0.000 0.332 58 Y C -0.524 175.415 175.900 0.066 0.000 1.201 58 Y CA 0.550 58.681 58.100 0.051 0.000 1.465 58 Y CB 0.438 38.877 38.460 -0.035 0.000 1.283 58 Y HN 0.492 nan 8.280 nan 0.000 0.563 59 A N 5.035 127.506 122.820 -0.581 0.000 2.515 59 A HA 0.485 4.805 4.320 0.000 0.000 0.296 59 A C -1.032 176.075 177.584 -0.794 0.000 1.094 59 A CA -0.567 51.171 52.037 -0.499 0.000 0.718 59 A CB 0.785 19.675 19.000 -0.183 0.000 1.307 59 A HN 0.801 nan 8.150 nan 0.000 0.408 60 D N -0.390 119.806 120.400 -0.339 0.000 2.398 60 D HA 0.159 4.799 4.640 0.000 0.000 0.247 60 D C 0.552 176.999 176.300 0.246 0.000 1.227 60 D CA -0.330 53.653 54.000 -0.028 0.000 0.980 60 D CB 0.143 41.076 40.800 0.222 0.000 1.106 60 D HN 0.230 nan 8.370 nan 0.000 0.493 61 F N -0.443 119.633 119.950 0.210 0.000 2.206 61 F HA 0.022 4.549 4.527 0.000 0.000 0.298 61 F C 1.901 177.745 175.800 0.074 0.000 1.090 61 F CA 0.514 58.590 58.000 0.127 0.000 1.323 61 F CB -0.386 38.710 39.000 0.160 0.000 1.028 61 F HN 0.562 nan 8.300 nan 0.000 0.492 62 W N 1.121 122.456 121.300 0.057 0.000 2.317 62 W HA -0.341 4.319 4.660 -0.000 0.000 0.318 62 W C 2.376 178.834 176.519 -0.102 0.000 1.227 62 W CA 2.153 59.462 57.345 -0.061 0.000 1.269 62 W CB -0.766 28.710 29.460 0.026 0.000 1.155 62 W HN 0.160 nan 8.180 nan 0.000 0.484 63 Q N 0.244 120.071 119.800 0.045 0.000 2.112 63 Q HA -0.253 4.088 4.340 0.000 0.000 0.206 63 Q C 2.450 178.339 176.000 -0.185 0.000 0.987 63 Q CA 2.467 58.212 55.803 -0.095 0.000 0.858 63 Q CB -0.558 28.165 28.738 -0.026 0.000 0.905 63 Q HN 0.367 nan 8.270 nan 0.000 0.420 64 L N -0.430 120.694 121.223 -0.165 0.000 2.093 64 L HA -0.154 4.186 4.340 0.000 0.000 0.208 64 L C 2.462 179.188 176.870 -0.240 0.000 1.085 64 L CA 1.428 56.184 54.840 -0.140 0.000 0.755 64 L CB -0.849 41.135 42.059 -0.125 0.000 0.904 64 L HN 0.266 nan 8.230 nan 0.000 0.435 65 T N -0.761 113.486 114.554 -0.513 0.000 2.720 65 T HA -0.249 4.101 4.350 0.000 0.000 0.268 65 T C 1.520 176.022 174.700 -0.329 0.000 1.037 65 T CA 1.985 63.744 62.100 -0.568 0.000 1.144 65 T CB -0.270 68.016 68.868 -0.969 0.000 0.864 65 T HN 0.330 nan 8.240 nan 0.000 0.444 66 D N 0.461 120.574 120.400 -0.479 0.000 2.117 66 D HA -0.066 4.574 4.640 0.000 0.000 0.198 66 D C 2.220 178.380 176.300 -0.235 0.000 0.982 66 D CA 1.036 54.786 54.000 -0.417 0.000 0.828 66 D CB 0.005 40.544 40.800 -0.435 0.000 0.967 66 D HN 0.448 nan 8.370 nan 0.000 0.464 67 E N -0.411 119.704 120.200 -0.142 0.000 2.072 67 E HA -0.080 4.271 4.350 0.000 0.000 0.191 67 E C 2.039 178.714 176.600 0.125 0.000 0.985 67 E CA 0.933 57.310 56.400 -0.039 0.000 0.801 67 E CB -0.086 29.547 29.700 -0.113 0.000 0.750 67 E HN 0.308 nan 8.360 nan 0.000 0.452 68 A N 0.861 123.792 122.820 0.184 0.000 1.930 68 A HA -0.134 4.187 4.320 0.000 0.000 0.217 68 A C 2.108 179.673 177.584 -0.032 0.000 1.175 68 A CA 0.844 52.987 52.037 0.177 0.000 0.627 68 A CB -0.440 18.581 19.000 0.034 0.000 0.815 68 A HN 0.235 nan 8.150 nan 0.000 0.443 69 L N -0.162 120.832 121.223 -0.381 0.000 2.017 69 L HA -0.105 4.235 4.340 0.000 0.000 0.208 69 L C 2.416 179.025 176.870 -0.435 0.000 1.073 69 L CA 2.827 57.123 54.840 -0.907 0.000 0.745 69 L CB -1.225 40.112 42.059 -1.203 0.000 0.894 69 L HN 0.355 nan 8.230 nan 0.000 0.432 70 T N -0.326 114.075 114.554 -0.256 0.000 2.652 70 T HA -0.262 4.088 4.350 0.000 0.000 0.267 70 T C 1.640 176.299 174.700 -0.069 0.000 1.039 70 T CA 2.084 64.095 62.100 -0.148 0.000 1.153 70 T CB -0.652 68.159 68.868 -0.096 0.000 0.863 70 T HN 0.430 nan 8.240 nan 0.000 0.428 71 F N 2.205 122.099 119.950 -0.092 0.000 2.065 71 F HA -0.109 4.418 4.527 0.000 0.000 0.298 71 F C 2.452 178.231 175.800 -0.035 0.000 1.112 71 F CA 1.240 59.220 58.000 -0.033 0.000 1.212 71 F CB -0.825 38.205 39.000 0.050 0.000 0.975 71 F HN 0.153 nan 8.300 nan 0.000 0.476 72 A N 0.834 123.641 122.820 -0.021 0.000 1.873 72 A HA -0.212 4.108 4.320 0.000 0.000 0.218 72 A C 2.302 179.847 177.584 -0.065 0.000 1.193 72 A CA 2.211 54.224 52.037 -0.041 0.000 0.629 72 A CB -1.375 17.647 19.000 0.035 0.000 0.826 72 A HN 0.517 nan 8.150 nan 0.000 0.447 73 L N -1.297 119.847 121.223 -0.131 0.000 2.042 73 L HA -0.229 4.112 4.340 0.000 0.000 0.210 73 L C 2.897 179.719 176.870 -0.081 0.000 1.076 73 L CA 1.791 56.576 54.840 -0.092 0.000 0.749 73 L CB -0.500 41.468 42.059 -0.152 0.000 0.893 73 L HN 0.352 nan 8.230 nan 0.000 0.432 74 R N -0.643 119.759 120.500 -0.163 0.000 2.080 74 R HA -0.148 4.192 4.340 0.000 0.000 0.236 74 R C 2.315 178.514 176.300 -0.169 0.000 1.137 74 R CA 2.009 58.002 56.100 -0.179 0.000 0.943 74 R CB -0.817 29.351 30.300 -0.221 0.000 0.846 74 R HN 0.310 nan 8.270 nan 0.000 0.431 75 T N 0.122 114.456 114.554 -0.368 0.000 2.685 75 T HA -0.206 4.144 4.350 0.000 0.000 0.268 75 T C 1.142 175.605 174.700 -0.395 0.000 1.034 75 T CA 1.513 63.346 62.100 -0.445 0.000 1.149 75 T CB -0.311 68.146 68.868 -0.685 0.000 0.860 75 T HN 0.314 nan 8.240 nan 0.000 0.449 76 Y N 0.353 120.604 120.300 -0.082 0.000 2.462 76 Y HA 0.165 4.715 4.550 0.000 0.000 0.293 76 Y C 0.893 176.816 175.900 0.037 0.000 1.195 76 Y CA -0.300 57.769 58.100 -0.052 0.000 1.276 76 Y CB -0.862 37.563 38.460 -0.059 0.000 1.082 76 Y HN 0.436 nan 8.280 nan 0.000 0.514 77 H N -0.724 118.311 119.070 -0.060 0.000 2.690 77 H HA -0.215 4.341 4.556 0.001 0.000 0.309 77 H C 0.166 175.483 175.328 -0.019 0.000 1.138 77 H CA -0.048 55.968 56.048 -0.053 0.000 1.142 77 H CB -1.502 28.229 29.762 -0.051 0.000 1.410 77 H HN 0.309 nan 8.280 nan 0.000 0.409 78 L N 0.840 122.121 121.223 0.096 0.000 2.464 78 L HA 0.092 4.433 4.340 0.000 0.000 0.264 78 L C 1.099 177.975 176.870 0.010 0.000 1.199 78 L CA 0.463 55.332 54.840 0.049 0.000 0.818 78 L CB 0.604 42.677 42.059 0.022 0.000 1.102 78 L HN 0.319 nan 8.230 nan 0.000 0.473 79 E N 1.414 121.615 120.200 0.003 0.000 2.214 79 E HA 0.076 4.427 4.350 0.000 0.000 0.274 79 E C -0.708 175.879 176.600 -0.020 0.000 0.977 79 E CA -0.523 55.871 56.400 -0.011 0.000 0.827 79 E CB 1.277 30.975 29.700 -0.004 0.000 1.130 79 E HN 0.599 nan 8.360 nan 0.000 0.394 80 D N 2.456 122.840 120.400 -0.026 0.000 2.739 80 D HA -0.170 4.471 4.640 0.000 0.000 0.240 80 D C 0.506 176.783 176.300 -0.040 0.000 1.114 80 D CA 0.870 54.853 54.000 -0.028 0.000 0.695 80 D CB -0.744 40.043 40.800 -0.021 0.000 1.078 80 D HN 0.635 nan 8.370 nan 0.000 0.434 81 R N 0.133 120.603 120.500 -0.050 0.000 2.081 81 R HA -0.199 4.141 4.340 0.000 0.000 0.235 81 R C 2.089 178.346 176.300 -0.071 0.000 1.131 81 R CA 1.676 57.735 56.100 -0.069 0.000 0.960 81 R CB -0.138 30.114 30.300 -0.079 0.000 0.856 81 R HN 0.289 nan 8.270 nan 0.000 0.436 82 K N 0.345 120.712 120.400 -0.055 0.000 2.020 82 K HA -0.130 4.190 4.320 0.000 0.000 0.212 82 K C 2.001 178.577 176.600 -0.040 0.000 1.050 82 K CA 1.980 58.239 56.287 -0.046 0.000 0.929 82 K CB -0.684 31.796 32.500 -0.034 0.000 0.714 82 K HN 0.212 nan 8.250 nan 0.000 0.443 83 G N 0.070 108.851 108.800 -0.032 0.000 2.421 83 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 83 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 83 G C 1.329 176.213 174.900 -0.027 0.000 1.143 83 G CA 0.489 45.577 45.100 -0.021 0.000 0.784 83 G HN 0.248 nan 8.290 nan 0.000 0.541 84 L N 0.491 121.687 121.223 -0.045 0.000 2.156 84 L HA 0.189 4.529 4.340 0.000 0.000 0.208 84 L C 2.593 179.409 176.870 -0.091 0.000 1.095 84 L CA 1.527 56.332 54.840 -0.059 0.000 0.770 84 L CB -0.423 41.595 42.059 -0.069 0.000 0.914 84 L HN 0.179 nan 8.230 nan 0.000 0.439 85 K N -0.711 119.626 120.400 -0.105 0.000 2.057 85 K HA -0.151 4.169 4.320 0.000 0.000 0.206 85 K C 1.592 178.146 176.600 -0.078 0.000 1.050 85 K CA 1.469 57.671 56.287 -0.141 0.000 0.935 85 K CB 0.061 32.476 32.500 -0.141 0.000 0.715 85 K HN 0.290 nan 8.250 nan 0.000 0.439 86 D N 0.484 120.868 120.400 -0.027 0.000 2.097 86 D HA -0.144 4.497 4.640 0.000 0.000 0.195 86 D C 2.039 178.367 176.300 0.047 0.000 0.989 86 D CA 1.132 55.147 54.000 0.024 0.000 0.827 86 D CB -0.202 40.616 40.800 0.030 0.000 0.966 86 D HN 0.214 nan 8.370 nan 0.000 0.456 87 R N 0.298 120.815 120.500 0.028 0.000 2.080 87 R HA -0.062 4.278 4.340 0.000 0.000 0.236 87 R C 2.624 178.975 176.300 0.086 0.000 1.137 87 R CA 0.863 56.994 56.100 0.050 0.000 0.943 87 R CB -0.522 29.797 30.300 0.032 0.000 0.846 87 R HN 0.220 nan 8.270 nan 0.000 0.431 88 L N -0.080 121.176 121.223 0.054 0.000 2.093 88 L HA -0.160 4.180 4.340 0.000 0.000 0.208 88 L C 2.554 179.572 176.870 0.247 0.000 1.085 88 L CA 0.745 55.659 54.840 0.124 0.000 0.755 88 L CB -0.350 41.673 42.059 -0.060 0.000 0.904 88 L HN 0.209 nan 8.230 nan 0.000 0.435 89 M N -0.178 119.497 119.600 0.124 0.000 2.059 89 M HA -0.170 4.310 4.480 0.000 0.000 0.259 89 M C 2.604 179.138 176.300 0.390 0.000 1.072 89 M CA 1.781 57.195 55.300 0.190 0.000 1.117 89 M CB -1.359 31.277 32.600 0.060 0.000 1.320 89 M HN 0.165 nan 8.290 nan 0.000 0.408 90 S N 1.192 117.068 115.700 0.294 0.000 2.374 90 S HA -0.167 4.303 4.470 0.000 0.000 0.227 90 S C 2.118 176.868 174.600 0.251 0.000 1.037 90 S CA 1.552 59.909 58.200 0.262 0.000 1.024 90 S CB -0.763 62.534 63.200 0.162 0.000 0.861 90 S HN 0.585 nan 8.310 nan 0.000 0.456 91 A N 0.328 123.287 122.820 0.232 0.000 1.940 91 A HA -0.146 4.175 4.320 0.000 0.000 0.219 91 A C 1.983 179.704 177.584 0.229 0.000 1.176 91 A CA 1.597 53.752 52.037 0.196 0.000 0.631 91 A CB -0.914 18.196 19.000 0.184 0.000 0.814 91 A HN 0.583 nan 8.150 nan 0.000 0.446 92 Y N -0.154 120.292 120.300 0.243 0.000 2.263 92 Y HA -0.116 4.434 4.550 0.000 0.000 0.292 92 Y C 2.412 178.512 175.900 0.333 0.000 1.130 92 Y CA 1.995 60.238 58.100 0.238 0.000 1.179 92 Y CB -0.057 38.523 38.460 0.201 0.000 0.998 92 Y HN 0.309 nan 8.280 nan 0.000 0.532 93 K N 0.524 121.275 120.400 0.585 0.000 2.103 93 K HA -0.173 4.147 4.320 0.000 0.000 0.207 93 K C 0.128 176.864 176.600 0.227 0.000 1.048 93 K CA 1.833 58.370 56.287 0.418 0.000 0.930 93 K CB -0.010 32.647 32.500 0.263 0.000 0.716 93 K HN 0.324 nan 8.250 nan 0.000 0.444 94 E N 0.981 121.282 120.200 0.169 0.000 3.659 94 E HA 0.132 4.482 4.350 0.000 0.000 0.217 94 E C -0.993 175.623 176.600 0.027 0.000 1.141 94 E CA -0.265 56.181 56.400 0.078 0.000 1.340 94 E CB 0.645 30.380 29.700 0.058 0.000 1.295 94 E HN 0.189 nan 8.360 nan 0.000 0.434 95 L N 2.204 123.423 121.223 -0.007 0.000 2.525 95 L HA 0.022 4.362 4.340 0.000 0.000 0.278 95 L C 0.752 177.553 176.870 -0.115 0.000 1.218 95 L CA 0.371 55.148 54.840 -0.105 0.000 0.878 95 L CB 0.353 42.294 42.059 -0.196 0.000 1.127 95 L HN 0.306 nan 8.230 nan 0.000 0.492 96 S N 2.518 118.138 115.700 -0.133 0.000 2.562 96 S HA 0.571 5.041 4.470 0.000 0.000 0.275 96 S C 0.234 174.707 174.600 -0.211 0.000 1.281 96 S CA -0.987 57.129 58.200 -0.140 0.000 1.045 96 S CB 1.675 64.805 63.200 -0.116 0.000 0.962 96 S HN 0.717 nan 8.310 nan 0.000 0.503 97 A N 2.097 124.815 122.820 -0.171 0.000 2.475 97 A HA 0.351 4.671 4.320 0.000 0.000 0.239 97 A C -0.227 177.233 177.584 -0.206 0.000 1.087 97 A CA -0.157 51.782 52.037 -0.164 0.000 0.779 97 A CB -0.443 18.495 19.000 -0.102 0.000 1.036 97 A HN 0.782 nan 8.150 nan 0.000 0.506 98 Y N 0.856 121.113 120.300 -0.071 0.000 2.426 98 Y HA 0.200 4.750 4.550 0.001 0.000 0.344 98 Y C -1.058 174.811 175.900 -0.053 0.000 1.256 98 Y CA -0.730 57.341 58.100 -0.048 0.000 1.451 98 Y CB 0.067 38.503 38.460 -0.039 0.000 1.342 98 Y HN 0.518 nan 8.280 nan 0.000 0.600 99 P HA -0.159 nan 4.420 nan 0.000 0.217 99 P C 0.180 177.492 177.300 0.021 0.000 1.148 99 P CA 1.749 64.875 63.100 0.042 0.000 0.828 99 P CB 0.300 32.029 31.700 0.049 0.000 0.783 100 D N -2.354 118.068 120.400 0.036 0.000 2.395 100 D HA 0.214 4.855 4.640 0.000 0.000 0.213 100 D C 1.675 177.949 176.300 -0.044 0.000 1.110 100 D CA 0.075 54.071 54.000 -0.006 0.000 0.835 100 D CB -0.248 40.553 40.800 0.002 0.000 0.965 100 D HN -0.006 nan 8.370 nan 0.000 0.505 101 A N 1.200 123.996 122.820 -0.041 0.000 1.845 101 A HA -0.050 4.270 4.320 0.000 0.000 0.215 101 A C 2.300 179.780 177.584 -0.173 0.000 1.195 101 A CA 1.980 53.949 52.037 -0.115 0.000 0.616 101 A CB -0.803 18.140 19.000 -0.095 0.000 0.832 101 A HN 0.224 nan 8.150 nan 0.000 0.443 102 A N -0.363 122.375 122.820 -0.137 0.000 1.869 102 A HA -0.309 4.011 4.320 0.000 0.000 0.218 102 A C 2.068 179.561 177.584 -0.153 0.000 1.203 102 A CA 2.311 54.264 52.037 -0.140 0.000 0.638 102 A CB -0.840 18.098 19.000 -0.102 0.000 0.831 102 A HN 0.695 nan 8.150 nan 0.000 0.450 103 E N -1.402 118.717 120.200 -0.134 0.000 2.031 103 E HA -0.196 4.154 4.350 0.000 0.000 0.193 103 E C 2.193 178.664 176.600 -0.214 0.000 0.994 103 E CA 1.861 58.170 56.400 -0.151 0.000 0.800 103 E CB -0.246 29.387 29.700 -0.112 0.000 0.752 103 E HN 0.672 nan 8.360 nan 0.000 0.447 104 T N -0.278 114.160 114.554 -0.194 0.000 2.867 104 T HA -0.081 4.269 4.350 0.000 0.000 0.268 104 T C 1.940 176.492 174.700 -0.246 0.000 1.057 104 T CA 0.821 62.792 62.100 -0.216 0.000 1.136 104 T CB -0.169 68.638 68.868 -0.101 0.000 0.874 104 T HN 0.139 nan 8.240 nan 0.000 0.466 105 L N 0.644 121.705 121.223 -0.269 0.000 2.027 105 L HA 0.015 4.355 4.340 0.000 0.000 0.206 105 L C 3.054 179.798 176.870 -0.210 0.000 1.074 105 L CA 1.843 56.514 54.840 -0.281 0.000 0.745 105 L CB -0.596 41.254 42.059 -0.348 0.000 0.898 105 L HN 0.420 nan 8.230 nan 0.000 0.433 106 E N 0.928 121.002 120.200 -0.209 0.000 2.150 106 E HA -0.235 4.115 4.350 0.000 0.000 0.193 106 E C 1.971 178.430 176.600 -0.234 0.000 0.985 106 E CA 1.234 57.526 56.400 -0.180 0.000 0.814 106 E CB 0.225 29.834 29.700 -0.152 0.000 0.752 106 E HN 0.361 nan 8.360 nan 0.000 0.466 107 K N 0.109 120.289 120.400 -0.368 0.000 2.062 107 K HA 0.008 4.328 4.320 0.000 0.000 0.205 107 K C 2.323 178.591 176.600 -0.553 0.000 1.051 107 K CA 0.782 56.701 56.287 -0.614 0.000 0.941 107 K CB -0.023 31.795 32.500 -1.136 0.000 0.719 107 K HN 0.100 nan 8.250 nan 0.000 0.440 108 L N 1.063 122.065 121.223 -0.367 0.000 2.017 108 L HA -0.205 4.135 4.340 0.000 0.000 0.208 108 L C 2.539 179.458 176.870 0.082 0.000 1.073 108 L CA 1.348 56.130 54.840 -0.097 0.000 0.745 108 L CB -0.418 41.593 42.059 -0.078 0.000 0.894 108 L HN 0.182 nan 8.230 nan 0.000 0.432 109 K N 0.226 120.625 120.400 -0.001 0.000 1.991 109 K HA -0.252 4.068 4.320 0.000 0.000 0.212 109 K C 2.274 178.894 176.600 0.034 0.000 1.049 109 K CA 2.142 58.450 56.287 0.035 0.000 0.932 109 K CB -0.243 32.245 32.500 -0.019 0.000 0.717 109 K HN 0.298 nan 8.250 nan 0.000 0.441 110 S N -0.168 115.518 115.700 -0.023 0.000 2.515 110 S HA 0.021 4.492 4.470 0.000 0.000 0.231 110 S C 1.701 176.314 174.600 0.021 0.000 0.987 110 S CA 0.683 58.873 58.200 -0.017 0.000 0.936 110 S CB -0.077 63.094 63.200 -0.048 0.000 0.766 110 S HN 0.405 nan 8.310 nan 0.000 0.528 111 A N 0.445 123.306 122.820 0.068 0.000 2.258 111 A HA 0.505 4.825 4.320 0.000 0.000 0.206 111 A C 1.721 179.333 177.584 0.046 0.000 1.222 111 A CA 0.553 52.685 52.037 0.159 0.000 0.822 111 A CB -1.478 17.761 19.000 0.398 0.000 0.804 111 A HN 1.553 nan 8.150 nan 0.000 0.483 112 G N -2.526 106.288 108.800 0.024 0.000 2.157 112 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 112 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 112 G C 0.007 174.872 174.900 -0.058 0.000 0.979 112 G CA 0.326 45.400 45.100 -0.044 0.000 0.650 112 G HN 0.476 nan 8.290 nan 0.000 0.529 113 Y N 0.159 120.474 120.300 0.025 0.000 2.309 113 Y HA 0.563 5.113 4.550 0.000 0.000 0.327 113 Y C 1.544 177.451 175.900 0.013 0.000 1.172 113 Y CA -0.670 57.445 58.100 0.024 0.000 1.280 113 Y CB 0.645 39.129 38.460 0.040 0.000 1.234 113 Y HN 0.146 nan 8.280 nan 0.000 0.512 114 I N 3.267 123.945 120.570 0.180 0.000 2.556 114 I HA 0.112 4.282 4.170 0.000 0.000 0.284 114 I C -0.630 175.556 176.117 0.115 0.000 1.114 114 I CA -0.003 61.361 61.300 0.106 0.000 1.418 114 I CB 0.257 38.292 38.000 0.059 0.000 1.394 114 I HN 0.204 nan 8.210 nan 0.000 0.552 115 V N 6.513 126.480 119.914 0.089 0.000 2.447 115 V HA 0.722 4.842 4.120 0.000 0.000 0.292 115 V C -0.129 176.018 176.094 0.088 0.000 1.021 115 V CA -0.305 62.062 62.300 0.112 0.000 0.850 115 V CB 1.411 33.287 31.823 0.088 0.000 1.005 115 V HN 0.866 nan 8.190 nan 0.000 0.426 116 A N 5.622 128.518 122.820 0.126 0.000 2.498 116 A HA 0.913 5.233 4.320 0.000 0.000 0.298 116 A C -1.072 176.598 177.584 0.144 0.000 1.075 116 A CA -0.599 51.491 52.037 0.088 0.000 0.714 116 A CB 1.464 20.486 19.000 0.035 0.000 1.299 116 A HN 0.694 nan 8.150 nan 0.000 0.407 117 I N 1.043 121.668 120.570 0.093 0.000 2.428 117 I HA 0.411 4.582 4.170 0.000 0.000 0.296 117 I C -0.815 175.369 176.117 0.112 0.000 0.985 117 I CA -0.606 60.756 61.300 0.103 0.000 1.260 117 I CB 1.677 39.709 38.000 0.054 0.000 1.389 117 I HN 0.573 nan 8.210 nan 0.000 0.484 118 L N 6.703 128.013 121.223 0.146 0.000 2.372 118 L HA 0.547 4.888 4.340 0.000 0.000 0.273 118 L C -0.682 176.312 176.870 0.207 0.000 0.989 118 L CA 0.386 55.346 54.840 0.200 0.000 0.841 118 L CB 1.516 43.754 42.059 0.298 0.000 1.225 118 L HN 0.523 nan 8.230 nan 0.000 0.414 119 S N 2.756 118.568 115.700 0.187 0.000 2.599 119 S HA 0.491 4.961 4.470 0.000 0.000 0.294 119 S C 0.644 175.321 174.600 0.128 0.000 1.094 119 S CA -0.718 57.594 58.200 0.187 0.000 0.931 119 S CB 1.355 64.692 63.200 0.229 0.000 1.093 119 S HN 0.745 nan 8.310 nan 0.000 0.488 120 N N 1.510 120.214 118.700 0.006 0.000 2.381 120 N HA 0.036 4.776 4.740 0.000 0.000 0.182 120 N C 0.922 176.284 175.510 -0.247 0.000 1.025 120 N CA 0.645 53.553 53.050 -0.236 0.000 0.888 120 N CB -0.648 37.285 38.487 -0.922 0.000 0.965 120 N HN 0.666 nan 8.380 nan 0.000 0.438 121 G N 1.579 110.397 108.800 0.031 0.000 2.441 121 G HA2 0.032 3.992 3.960 0.000 0.000 0.243 121 G HA3 0.032 3.992 3.960 0.000 0.000 0.243 121 G C 0.475 175.576 174.900 0.334 0.000 1.281 121 G CA -0.507 44.828 45.100 0.391 0.000 0.854 121 G HN 0.329 nan 8.290 nan 0.000 0.560 122 N N 1.427 120.353 118.700 0.377 0.000 2.347 122 N HA 0.039 4.779 4.740 0.000 0.000 0.253 122 N C -0.111 175.526 175.510 0.212 0.000 1.274 122 N CA -0.513 52.700 53.050 0.271 0.000 0.941 122 N CB 1.149 39.800 38.487 0.274 0.000 1.200 122 N HN 0.332 nan 8.380 nan 0.000 0.514 123 D N 0.238 120.725 120.400 0.145 0.000 2.097 123 D HA -0.205 4.435 4.640 0.000 0.000 0.195 123 D C 1.507 177.853 176.300 0.077 0.000 0.989 123 D CA 1.420 55.485 54.000 0.107 0.000 0.827 123 D CB -0.269 40.577 40.800 0.077 0.000 0.966 123 D HN 0.775 nan 8.370 nan 0.000 0.456 124 E N 0.477 120.698 120.200 0.035 0.000 2.085 124 E HA -0.189 4.161 4.350 0.000 0.000 0.194 124 E C 2.293 178.866 176.600 -0.046 0.000 0.994 124 E CA 1.267 57.643 56.400 -0.039 0.000 0.801 124 E CB -0.067 29.561 29.700 -0.120 0.000 0.743 124 E HN 0.357 nan 8.360 nan 0.000 0.453 125 M N -0.578 119.030 119.600 0.014 0.000 2.236 125 M HA -0.022 4.458 4.480 0.000 0.000 0.266 125 M C 2.174 178.623 176.300 0.248 0.000 1.070 125 M CA 1.208 56.568 55.300 0.099 0.000 1.137 125 M CB -0.251 32.536 32.600 0.311 0.000 1.378 125 M HN 0.094 nan 8.290 nan 0.000 0.426 126 L N 0.483 121.865 121.223 0.264 0.000 2.072 126 L HA -0.143 4.197 4.340 0.000 0.000 0.205 126 L C 2.877 179.815 176.870 0.114 0.000 1.079 126 L CA 1.191 56.176 54.840 0.243 0.000 0.752 126 L CB -0.349 41.844 42.059 0.225 0.000 0.906 126 L HN 0.416 nan 8.230 nan 0.000 0.436 127 Q N -0.459 119.388 119.800 0.079 0.000 2.079 127 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 127 Q C 2.281 178.293 176.000 0.021 0.000 0.974 127 Q CA 1.658 57.483 55.803 0.036 0.000 0.840 127 Q CB -0.444 28.309 28.738 0.024 0.000 0.898 127 Q HN 0.526 nan 8.270 nan 0.000 0.430 128 A N 0.869 123.701 122.820 0.020 0.000 1.933 128 A HA -0.084 4.236 4.320 0.000 0.000 0.218 128 A C 2.256 179.856 177.584 0.028 0.000 1.175 128 A CA 1.921 53.964 52.037 0.010 0.000 0.628 128 A CB -0.582 18.408 19.000 -0.016 0.000 0.814 128 A HN 0.352 nan 8.150 nan 0.000 0.444 129 A N -0.695 122.161 122.820 0.060 0.000 2.014 129 A HA 0.148 4.469 4.320 0.000 0.000 0.218 129 A C 2.079 179.648 177.584 -0.025 0.000 1.163 129 A CA 1.206 53.263 52.037 0.034 0.000 0.652 129 A CB -0.393 18.647 19.000 0.067 0.000 0.808 129 A HN 0.462 nan 8.150 nan 0.000 0.449 130 L N -1.093 120.117 121.223 -0.022 0.000 2.162 130 L HA -0.047 4.293 4.340 0.000 0.000 0.205 130 L C 2.487 179.333 176.870 -0.040 0.000 1.086 130 L CA 0.801 55.613 54.840 -0.047 0.000 0.778 130 L CB -0.366 41.666 42.059 -0.045 0.000 0.928 130 L HN 0.268 nan 8.230 nan 0.000 0.446 131 K N 0.610 120.996 120.400 -0.023 0.000 1.991 131 K HA -0.189 4.132 4.320 0.000 0.000 0.212 131 K C 2.214 178.799 176.600 -0.025 0.000 1.049 131 K CA 1.701 57.975 56.287 -0.022 0.000 0.932 131 K CB -0.278 32.214 32.500 -0.013 0.000 0.717 131 K HN 0.264 nan 8.250 nan 0.000 0.441 132 A N 1.276 124.085 122.820 -0.019 0.000 1.933 132 A HA -0.144 4.176 4.320 0.000 0.000 0.218 132 A C 2.024 179.588 177.584 -0.034 0.000 1.175 132 A CA 2.236 54.261 52.037 -0.019 0.000 0.628 132 A CB -0.422 18.573 19.000 -0.008 0.000 0.814 132 A HN 0.444 nan 8.150 nan 0.000 0.444 133 S N -2.385 113.287 115.700 -0.047 0.000 2.605 133 S HA 0.185 4.655 4.470 0.000 0.000 0.217 133 S C 0.565 175.126 174.600 -0.064 0.000 0.958 133 S CA 0.531 58.693 58.200 -0.063 0.000 0.919 133 S CB 0.155 63.304 63.200 -0.085 0.000 0.780 133 S HN 0.386 nan 8.310 nan 0.000 0.507 134 K N 0.041 120.408 120.400 -0.056 0.000 3.391 134 K HA -0.132 4.188 4.320 0.000 0.000 0.307 134 K C 0.479 177.036 176.600 -0.070 0.000 1.304 134 K CA 0.888 57.141 56.287 -0.056 0.000 0.904 134 K CB -2.625 29.844 32.500 -0.052 0.000 1.293 134 K HN 0.511 nan 8.250 nan 0.000 0.470 135 L N 0.084 121.257 121.223 -0.082 0.000 2.554 135 L HA -0.052 4.288 4.340 0.000 0.000 0.226 135 L C 1.974 178.790 176.870 -0.090 0.000 1.137 135 L CA 0.424 55.201 54.840 -0.105 0.000 0.863 135 L CB -0.174 41.807 42.059 -0.130 0.000 0.985 135 L HN 0.077 nan 8.230 nan 0.000 0.451 136 D N 1.568 121.929 120.400 -0.066 0.000 2.092 136 D HA -0.188 4.452 4.640 0.000 0.000 0.193 136 D C 1.942 178.213 176.300 -0.049 0.000 0.994 136 D CA 1.248 55.219 54.000 -0.049 0.000 0.828 136 D CB 0.154 40.933 40.800 -0.035 0.000 0.963 136 D HN 0.338 nan 8.370 nan 0.000 0.450 137 R N 0.237 120.706 120.500 -0.050 0.000 2.325 137 R HA 0.072 4.413 4.340 0.000 0.000 0.214 137 R C 0.902 177.169 176.300 -0.055 0.000 0.961 137 R CA 0.310 56.383 56.100 -0.045 0.000 1.086 137 R CB -0.017 30.260 30.300 -0.039 0.000 1.037 137 R HN 0.147 nan 8.270 nan 0.000 0.493 138 V N -2.155 117.716 119.914 -0.071 0.000 2.988 138 V HA 0.422 4.542 4.120 0.000 0.000 0.356 138 V C -0.097 175.948 176.094 -0.083 0.000 1.380 138 V CA -0.563 61.687 62.300 -0.083 0.000 1.184 138 V CB -0.140 31.617 31.823 -0.110 0.000 1.204 138 V HN 0.086 nan 8.190 nan 0.000 0.530 139 L N 0.342 121.529 121.223 -0.060 0.000 2.385 139 L HA 0.612 4.952 4.340 0.000 0.000 0.273 139 L C 0.391 177.251 176.870 -0.018 0.000 0.990 139 L CA -0.502 54.313 54.840 -0.042 0.000 0.821 139 L CB 2.362 44.394 42.059 -0.045 0.000 1.279 139 L HN 0.023 nan 8.230 nan 0.000 0.412 140 D N 0.413 120.812 120.400 -0.002 0.000 2.183 140 D HA -0.017 4.623 4.640 0.000 0.000 0.203 140 D C 0.548 176.849 176.300 0.000 0.000 0.969 140 D CA 1.003 55.004 54.000 0.002 0.000 0.842 140 D CB 0.627 41.434 40.800 0.012 0.000 0.957 140 D HN 0.319 nan 8.370 nan 0.000 0.484 141 S N -1.379 114.323 115.700 0.004 0.000 2.537 141 S HA 0.420 4.891 4.470 0.000 0.000 0.270 141 S C -1.738 172.871 174.600 0.014 0.000 1.142 141 S CA -0.819 57.382 58.200 0.002 0.000 0.870 141 S CB 1.792 64.983 63.200 -0.014 0.000 1.112 141 S HN 0.226 nan 8.310 nan 0.000 0.466 142 C N 6.227 125.541 119.300 0.023 0.000 2.346 142 C HA 0.764 5.224 4.460 0.000 0.000 0.326 142 C C -1.368 173.665 174.990 0.071 0.000 1.224 142 C CA -0.538 58.507 59.018 0.046 0.000 1.408 142 C CB -1.294 26.471 27.740 0.041 0.000 2.089 142 C HN 0.791 nan 8.230 nan 0.000 0.456 143 L N 5.594 126.875 121.223 0.097 0.000 2.333 143 L HA 0.615 4.955 4.340 0.000 0.000 0.280 143 L C 0.140 177.159 176.870 0.248 0.000 1.004 143 L CA 0.009 54.947 54.840 0.164 0.000 0.820 143 L CB 1.893 43.987 42.059 0.058 0.000 1.247 143 L HN 0.743 nan 8.230 nan 0.000 0.416 144 S N 1.642 117.522 115.700 0.299 0.000 2.482 144 S HA 0.567 5.037 4.470 0.000 0.000 0.303 144 S C 0.848 175.512 174.600 0.107 0.000 1.091 144 S CA -0.081 58.237 58.200 0.195 0.000 1.057 144 S CB 1.945 65.241 63.200 0.162 0.000 1.031 144 S HN 0.706 nan 8.310 nan 0.000 0.485 145 A N 3.107 125.958 122.820 0.053 0.000 2.125 145 A HA -0.034 4.286 4.320 0.000 0.000 0.219 145 A C 1.488 178.938 177.584 -0.223 0.000 1.156 145 A CA 1.896 53.876 52.037 -0.095 0.000 0.671 145 A CB -0.804 18.180 19.000 -0.026 0.000 0.794 145 A HN 0.926 nan 8.150 nan 0.000 0.459 146 D N -0.678 119.675 120.400 -0.079 0.000 2.349 146 D HA -0.043 4.597 4.640 0.000 0.000 0.224 146 D C 0.832 177.024 176.300 -0.180 0.000 1.029 146 D CA 0.628 54.582 54.000 -0.077 0.000 0.879 146 D CB 0.004 40.898 40.800 0.158 0.000 0.906 146 D HN 0.344 nan 8.370 nan 0.000 0.528 147 D N -0.338 119.934 120.400 -0.214 0.000 2.234 147 D HA -0.025 4.615 4.640 0.000 0.000 0.205 147 D C 1.788 177.844 176.300 -0.407 0.000 0.962 147 D CA 0.606 54.454 54.000 -0.254 0.000 0.855 147 D CB 0.289 40.964 40.800 -0.209 0.000 0.951 147 D HN 0.377 nan 8.370 nan 0.000 0.500 148 L N 0.069 120.972 121.223 -0.533 0.000 2.515 148 L HA 0.118 4.458 4.340 0.000 0.000 0.223 148 L C 0.254 176.798 176.870 -0.544 0.000 1.079 148 L CA -0.051 54.479 54.840 -0.516 0.000 0.857 148 L CB 0.116 41.850 42.059 -0.541 0.000 1.050 148 L HN -0.209 nan 8.230 nan 0.000 0.476 149 K N 1.127 121.028 120.400 -0.831 0.000 3.162 149 K HA -0.149 4.172 4.320 0.000 0.000 0.268 149 K C -0.604 175.450 176.600 -0.910 0.000 1.062 149 K CA 0.784 56.178 56.287 -1.489 0.000 0.769 149 K CB -2.155 29.759 32.500 -0.975 0.000 1.274 149 K HN 0.364 nan 8.250 nan 0.000 0.478 150 I N 0.055 120.231 120.570 -0.656 0.000 2.680 150 I HA 0.281 4.451 4.170 0.000 0.000 0.291 150 I C -0.189 175.777 176.117 -0.250 0.000 1.244 150 I CA -0.955 60.164 61.300 -0.302 0.000 1.042 150 I CB 1.549 39.425 38.000 -0.207 0.000 1.277 150 I HN -0.033 nan 8.210 nan 0.000 0.423 151 Y N 3.722 124.072 120.300 0.084 0.000 2.432 151 Y HA 0.390 4.940 4.550 0.000 0.000 0.322 151 Y C 0.542 176.489 175.900 0.078 0.000 1.246 151 Y CA -0.737 57.421 58.100 0.095 0.000 1.268 151 Y CB 1.208 39.760 38.460 0.153 0.000 1.276 151 Y HN 0.332 nan 8.280 nan 0.000 0.499 152 K N 2.535 123.131 120.400 0.325 0.000 2.469 152 K HA 0.014 4.334 4.320 0.000 0.000 0.274 152 K C -2.212 174.677 176.600 0.482 0.000 0.983 152 K CA -0.998 55.473 56.287 0.308 0.000 0.974 152 K CB 0.022 32.807 32.500 0.475 0.000 0.913 152 K HN 0.327 nan 8.250 nan 0.000 0.493 153 P HA 0.060 nan 4.420 nan 0.000 0.263 153 P C -0.987 176.470 177.300 0.262 0.000 1.821 153 P CA -0.313 63.012 63.100 0.376 0.000 1.186 153 P CB 0.147 32.123 31.700 0.460 0.000 1.623 154 D N 2.352 122.832 120.400 0.134 0.000 2.488 154 D HA -0.033 4.607 4.640 0.000 0.000 0.238 154 D C -1.052 175.279 176.300 0.051 0.000 1.138 154 D CA -1.071 52.979 54.000 0.083 0.000 0.873 154 D CB 1.295 42.121 40.800 0.042 0.000 1.183 154 D HN 0.043 nan 8.370 nan 0.000 0.458 155 P HA -0.147 nan 4.420 nan 0.000 0.218 155 P C 1.159 178.397 177.300 -0.102 0.000 1.148 155 P CA 1.051 64.212 63.100 0.101 0.000 0.822 155 P CB 0.177 32.006 31.700 0.215 0.000 0.784 156 R N -1.020 119.446 120.500 -0.056 0.000 2.159 156 R HA -0.114 4.227 4.340 0.000 0.000 0.237 156 R C 2.323 178.542 176.300 -0.136 0.000 1.131 156 R CA 0.798 56.856 56.100 -0.070 0.000 0.982 156 R CB -0.935 29.338 30.300 -0.046 0.000 0.868 156 R HN 0.184 nan 8.270 nan 0.000 0.453 157 I N -0.169 120.254 120.570 -0.245 0.000 2.226 157 I HA -0.270 3.901 4.170 0.000 0.000 0.245 157 I C 1.395 177.336 176.117 -0.294 0.000 1.100 157 I CA 1.534 62.665 61.300 -0.281 0.000 1.374 157 I CB -0.065 37.709 38.000 -0.377 0.000 1.057 157 I HN 0.060 nan 8.210 nan 0.000 0.413 158 Y N -0.497 119.590 120.300 -0.356 0.000 2.263 158 Y HA -0.208 4.342 4.550 0.000 0.000 0.292 158 Y C 2.598 178.144 175.900 -0.590 0.000 1.130 158 Y CA 1.216 58.962 58.100 -0.589 0.000 1.179 158 Y CB -1.048 36.590 38.460 -1.369 0.000 0.998 158 Y HN 0.196 nan 8.280 nan 0.000 0.532 159 Q N 0.136 119.584 119.800 -0.587 0.000 2.112 159 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 159 Q C 2.063 178.163 176.000 0.167 0.000 0.987 159 Q CA 1.848 57.639 55.803 -0.020 0.000 0.858 159 Q CB -0.860 27.938 28.738 0.100 0.000 0.905 159 Q HN 0.469 nan 8.270 nan 0.000 0.420 160 F N 0.177 120.108 119.950 -0.032 0.000 2.126 160 F HA -0.147 4.380 4.527 0.000 0.000 0.299 160 F C 1.856 177.701 175.800 0.075 0.000 1.096 160 F CA 1.458 59.465 58.000 0.012 0.000 1.255 160 F CB -0.919 38.059 39.000 -0.037 0.000 0.997 160 F HN 0.136 nan 8.300 nan 0.000 0.479 161 A N -0.176 122.681 122.820 0.062 0.000 1.851 161 A HA -0.239 4.082 4.320 0.000 0.000 0.216 161 A C 2.492 180.122 177.584 0.076 0.000 1.195 161 A CA 1.952 54.008 52.037 0.032 0.000 0.622 161 A CB -1.664 17.497 19.000 0.268 0.000 0.831 161 A HN 0.552 nan 8.150 nan 0.000 0.444 162 C N -0.383 119.080 119.300 0.272 0.000 2.349 162 C HA -0.208 4.252 4.460 0.000 0.000 0.274 162 C C 2.475 177.535 174.990 0.117 0.000 1.178 162 C CA 1.476 60.644 59.018 0.250 0.000 1.769 162 C CB -1.505 26.459 27.740 0.373 0.000 2.047 162 C HN 0.666 nan 8.230 nan 0.000 0.448 163 D N 0.033 120.494 120.400 0.101 0.000 2.106 163 D HA -0.119 4.521 4.640 0.000 0.000 0.191 163 D C 2.339 178.629 176.300 -0.017 0.000 0.997 163 D CA 1.191 55.227 54.000 0.059 0.000 0.834 163 D CB -0.530 40.331 40.800 0.101 0.000 0.956 163 D HN 0.357 nan 8.370 nan 0.000 0.448 164 R N 0.019 120.432 120.500 -0.144 0.000 2.189 164 R HA 0.063 4.403 4.340 0.000 0.000 0.223 164 R C 2.140 178.380 176.300 -0.100 0.000 1.092 164 R CA 0.266 56.256 56.100 -0.183 0.000 0.989 164 R CB -0.444 29.604 30.300 -0.419 0.000 0.876 164 R HN 0.334 nan 8.270 nan 0.000 0.457 165 L N -0.841 120.344 121.223 -0.064 0.000 2.616 165 L HA 0.226 4.566 4.340 0.000 0.000 0.229 165 L C 0.770 177.643 176.870 0.004 0.000 1.110 165 L CA 0.291 55.114 54.840 -0.027 0.000 0.884 165 L CB 0.046 42.093 42.059 -0.019 0.000 1.115 165 L HN 0.247 nan 8.230 nan 0.000 0.481 166 G N 1.905 110.715 108.800 0.016 0.000 2.323 166 G HA2 -0.229 3.731 3.960 0.000 0.000 0.292 166 G HA3 -0.229 3.731 3.960 0.000 0.000 0.292 166 G C 0.044 174.969 174.900 0.042 0.000 1.040 166 G CA 0.579 45.697 45.100 0.031 0.000 0.942 166 G HN 0.310 nan 8.290 nan 0.000 0.506 167 V N -3.981 115.971 119.914 0.063 0.000 3.155 167 V HA 0.798 4.918 4.120 0.000 0.000 0.313 167 V C 0.166 176.328 176.094 0.113 0.000 1.162 167 V CA -1.780 60.563 62.300 0.073 0.000 1.048 167 V CB 1.946 33.804 31.823 0.058 0.000 1.092 167 V HN 0.206 nan 8.190 nan 0.000 0.447 168 N N 1.125 119.889 118.700 0.108 0.000 2.489 168 N HA 0.423 5.163 4.740 0.000 0.000 0.284 168 N C -2.094 173.536 175.510 0.200 0.000 1.158 168 N CA -1.298 51.829 53.050 0.128 0.000 0.965 168 N CB 1.690 40.221 38.487 0.074 0.000 1.195 168 N HN 0.439 nan 8.380 nan 0.000 0.506 169 P HA -0.189 nan 4.420 nan 0.000 0.217 169 P C 0.794 178.273 177.300 0.298 0.000 1.158 169 P CA 1.694 65.008 63.100 0.355 0.000 0.887 169 P CB 0.060 31.744 31.700 -0.026 0.000 0.792 170 N N -0.654 118.127 118.700 0.135 0.000 2.521 170 N HA -0.112 4.628 4.740 0.000 0.000 0.188 170 N C 0.992 176.557 175.510 0.092 0.000 1.146 170 N CA 0.845 53.955 53.050 0.101 0.000 0.893 170 N CB -0.979 37.537 38.487 0.048 0.000 0.975 170 N HN 0.283 nan 8.380 nan 0.000 0.451 171 E N -0.404 119.854 120.200 0.097 0.000 2.474 171 E HA 0.154 4.504 4.350 0.000 0.000 0.195 171 E C -0.499 176.128 176.600 0.045 0.000 1.039 171 E CA -0.074 56.368 56.400 0.070 0.000 0.881 171 E CB 0.844 30.582 29.700 0.063 0.000 0.970 171 E HN 0.097 nan 8.360 nan 0.000 0.486 172 V N 1.238 121.160 119.914 0.014 0.000 2.435 172 V HA 0.141 4.261 4.120 0.000 0.000 0.290 172 V C -0.280 175.742 176.094 -0.120 0.000 1.030 172 V CA -0.955 61.248 62.300 -0.161 0.000 0.881 172 V CB 1.520 32.999 31.823 -0.573 0.000 0.983 172 V HN 0.204 nan 8.190 nan 0.000 0.445 173 C N 6.701 125.913 119.300 -0.146 0.000 2.255 173 C HA 0.603 5.063 4.460 0.000 0.000 0.326 173 C C -0.360 174.494 174.990 -0.226 0.000 1.258 173 C CA -0.750 58.189 59.018 -0.133 0.000 1.676 173 C CB -0.823 26.823 27.740 -0.157 0.000 2.314 173 C HN 0.788 nan 8.230 nan 0.000 0.509 174 F N 6.635 126.428 119.950 -0.262 0.000 2.361 174 F HA 0.613 5.140 4.527 0.000 0.000 0.364 174 F C -0.353 175.306 175.800 -0.236 0.000 1.117 174 F CA -0.393 57.456 58.000 -0.251 0.000 1.071 174 F CB 1.066 40.057 39.000 -0.016 0.000 1.188 174 F HN 0.385 nan 8.300 nan 0.000 0.464 175 V N 5.652 125.056 119.914 -0.851 0.000 2.394 175 V HA 0.658 4.778 4.120 0.000 0.000 0.282 175 V C -0.319 175.413 176.094 -0.604 0.000 1.031 175 V CA -0.246 61.675 62.300 -0.630 0.000 0.881 175 V CB 1.179 32.540 31.823 -0.771 0.000 0.982 175 V HN 0.820 nan 8.190 nan 0.000 0.451 176 S N 3.198 118.716 115.700 -0.303 0.000 2.587 176 S HA 0.423 4.893 4.470 0.000 0.000 0.269 176 S C 0.256 174.795 174.600 -0.102 0.000 1.154 176 S CA -0.068 58.013 58.200 -0.198 0.000 0.824 176 S CB 2.179 65.276 63.200 -0.172 0.000 1.118 176 S HN 0.485 nan 8.310 nan 0.000 0.462 177 S N 1.283 116.937 115.700 -0.077 0.000 2.524 177 S HA 0.298 4.768 4.470 0.000 0.000 0.215 177 S C -0.042 174.537 174.600 -0.035 0.000 0.986 177 S CA -0.367 57.806 58.200 -0.044 0.000 0.911 177 S CB -0.241 62.947 63.200 -0.020 0.000 0.805 177 S HN 0.659 nan 8.310 nan 0.000 0.501 178 N N 1.667 120.286 118.700 -0.135 0.000 2.422 178 N HA 0.389 5.129 4.740 0.000 0.000 0.266 178 N C 0.820 176.120 175.510 -0.349 0.000 1.007 178 N CA -0.000 52.891 53.050 -0.265 0.000 0.941 178 N CB 1.603 39.683 38.487 -0.680 0.000 1.115 178 N HN 0.127 nan 8.380 nan 0.000 0.492 179 A N 3.701 126.463 122.820 -0.097 0.000 1.865 179 A HA -0.150 4.170 4.320 0.000 0.000 0.217 179 A C 1.852 179.260 177.584 -0.293 0.000 1.191 179 A CA 1.122 53.158 52.037 -0.002 0.000 0.623 179 A CB -0.807 18.376 19.000 0.306 0.000 0.826 179 A HN 0.917 nan 8.150 nan 0.000 0.444 180 W N 0.120 121.226 121.300 -0.323 0.000 2.350 180 W HA -0.182 4.478 4.660 0.000 0.000 0.289 180 W C 1.104 177.423 176.519 -0.333 0.000 1.215 180 W CA 1.420 58.279 57.345 -0.812 0.000 1.236 180 W CB -0.954 28.276 29.460 -0.382 0.000 1.130 180 W HN 0.426 nan 8.180 nan 0.000 0.541 181 D N 1.308 121.106 120.400 -1.004 0.000 2.137 181 D HA -0.115 4.525 4.640 0.000 0.000 0.202 181 D C 2.414 178.573 176.300 -0.235 0.000 0.970 181 D CA 1.467 55.097 54.000 -0.617 0.000 0.837 181 D CB -0.466 39.827 40.800 -0.846 0.000 0.981 181 D HN 0.127 nan 8.370 nan 0.000 0.475 182 L N 0.261 121.365 121.223 -0.198 0.000 2.013 182 L HA -0.105 4.235 4.340 0.000 0.000 0.212 182 L C 2.620 179.346 176.870 -0.240 0.000 1.073 182 L CA 1.597 56.373 54.840 -0.106 0.000 0.753 182 L CB -0.974 41.050 42.059 -0.059 0.000 0.890 182 L HN 0.155 nan 8.230 nan 0.000 0.432 183 G N -0.240 108.367 108.800 -0.321 0.000 2.553 183 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 183 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 183 G C 1.566 176.325 174.900 -0.235 0.000 1.195 183 G CA 0.992 45.885 45.100 -0.345 0.000 0.779 183 G HN 0.506 nan 8.290 nan 0.000 0.577 184 G N 1.060 109.732 108.800 -0.214 0.000 2.491 184 G HA2 -0.021 3.939 3.960 0.000 0.000 0.218 184 G HA3 -0.021 3.939 3.960 0.000 0.000 0.218 184 G C 2.102 176.546 174.900 -0.760 0.000 1.180 184 G CA 1.898 46.880 45.100 -0.197 0.000 0.774 184 G HN 0.788 nan 8.290 nan 0.000 0.562 185 A N 0.794 122.905 122.820 -1.181 0.000 1.898 185 A HA 0.185 4.505 4.320 0.000 0.000 0.216 185 A C 2.742 179.933 177.584 -0.655 0.000 1.181 185 A CA 2.114 53.262 52.037 -1.482 0.000 0.620 185 A CB -1.192 16.900 19.000 -1.512 0.000 0.819 185 A HN 0.601 nan 8.150 nan 0.000 0.442 186 G N -0.335 108.238 108.800 -0.379 0.000 2.514 186 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 186 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 186 G C 1.662 176.475 174.900 -0.145 0.000 1.198 186 G CA 1.228 46.218 45.100 -0.183 0.000 0.780 186 G HN 0.505 nan 8.290 nan 0.000 0.565 187 K N -0.268 120.072 120.400 -0.100 0.000 2.280 187 K HA -0.055 4.265 4.320 0.000 0.000 0.202 187 K C 2.010 178.579 176.600 -0.052 0.000 1.047 187 K CA 0.787 57.082 56.287 0.012 0.000 0.942 187 K CB -0.198 32.393 32.500 0.151 0.000 0.739 187 K HN 0.405 nan 8.250 nan 0.000 0.457 188 F N -0.433 119.317 119.950 -0.332 0.000 2.664 188 F HA 0.133 4.660 4.527 0.001 0.000 0.296 188 F C 1.093 176.696 175.800 -0.329 0.000 1.125 188 F CA 1.220 59.008 58.000 -0.353 0.000 1.444 188 F CB 0.623 39.291 39.000 -0.553 0.000 1.114 188 F HN 0.156 nan 8.300 nan 0.000 0.576 189 G N -0.477 108.105 108.800 -0.362 0.000 2.336 189 G HA2 -0.202 3.758 3.960 0.000 0.000 0.194 189 G HA3 -0.202 3.758 3.960 0.000 0.000 0.194 189 G C 0.236 175.110 174.900 -0.043 0.000 0.999 189 G CA -0.215 44.709 45.100 -0.295 0.000 0.669 189 G HN 0.103 nan 8.290 nan 0.000 0.482 190 F N 2.243 122.183 119.950 -0.016 0.000 2.586 190 F HA 0.328 4.855 4.527 0.000 0.000 0.335 190 F C 1.067 176.858 175.800 -0.014 0.000 1.210 190 F CA -0.933 57.072 58.000 0.008 0.000 1.359 190 F CB 0.204 39.205 39.000 0.002 0.000 1.142 190 F HN -0.027 nan 8.300 nan 0.000 0.606 191 N N 0.501 119.341 118.700 0.233 0.000 2.472 191 N HA 0.178 4.918 4.740 0.000 0.000 0.277 191 N C -0.297 175.294 175.510 0.135 0.000 1.081 191 N CA -0.101 53.024 53.050 0.124 0.000 0.973 191 N CB 1.237 39.775 38.487 0.084 0.000 1.105 191 N HN 0.562 nan 8.380 nan 0.000 0.470 192 T N -1.612 113.000 114.554 0.096 0.000 2.797 192 T HA 0.592 4.942 4.350 0.000 0.000 0.279 192 T C -0.194 174.544 174.700 0.064 0.000 0.991 192 T CA -0.735 61.432 62.100 0.112 0.000 0.979 192 T CB 1.000 69.916 68.868 0.080 0.000 0.943 192 T HN 0.067 nan 8.240 nan 0.000 0.444 193 V N 3.302 123.239 119.914 0.039 0.000 2.483 193 V HA 0.565 4.685 4.120 0.000 0.000 0.297 193 V C 0.137 176.220 176.094 -0.018 0.000 1.027 193 V CA -1.123 61.185 62.300 0.014 0.000 0.855 193 V CB 1.566 33.381 31.823 -0.014 0.000 0.995 193 V HN 1.026 nan 8.190 nan 0.000 0.424 194 R N 5.089 125.588 120.500 -0.001 0.000 2.254 194 R HA 0.495 4.835 4.340 0.000 0.000 0.318 194 R C -0.627 175.658 176.300 -0.025 0.000 1.031 194 R CA -0.646 55.444 56.100 -0.017 0.000 0.905 194 R CB 0.781 31.079 30.300 -0.004 0.000 1.050 194 R HN 0.659 nan 8.270 nan 0.000 0.456 195 I N 5.048 125.589 120.570 -0.048 0.000 2.278 195 I HA 0.035 4.206 4.170 0.000 0.000 0.296 195 I C 0.044 176.129 176.117 -0.053 0.000 1.121 195 I CA -0.129 61.136 61.300 -0.058 0.000 1.267 195 I CB 0.072 38.017 38.000 -0.092 0.000 1.447 195 I HN 0.590 nan 8.210 nan 0.000 0.509 196 N N 6.389 125.071 118.700 -0.030 0.000 3.229 196 N HA 0.175 4.915 4.740 0.000 0.000 0.275 196 N C 1.218 176.717 175.510 -0.018 0.000 1.225 196 N CA -0.209 52.834 53.050 -0.012 0.000 1.119 196 N CB 0.339 38.829 38.487 0.006 0.000 1.392 196 N HN 0.388 nan 8.380 nan 0.000 0.520 197 R N 0.420 120.897 120.500 -0.039 0.000 2.083 197 R HA -0.111 4.229 4.340 0.000 0.000 0.237 197 R C 1.163 177.456 176.300 -0.011 0.000 1.137 197 R CA 1.359 57.435 56.100 -0.040 0.000 0.951 197 R CB 0.090 30.346 30.300 -0.072 0.000 0.851 197 R HN 0.521 nan 8.270 nan 0.000 0.434 198 Q N -0.525 119.279 119.800 0.007 0.000 2.280 198 Q HA 0.090 4.430 4.340 0.000 0.000 0.201 198 Q C 0.013 176.024 176.000 0.018 0.000 0.890 198 Q CA 0.273 56.084 55.803 0.013 0.000 0.947 198 Q CB 1.166 29.919 28.738 0.025 0.000 1.081 198 Q HN 0.584 nan 8.270 nan 0.000 0.502 199 G N 1.874 110.684 108.800 0.017 0.000 2.225 199 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 199 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 199 G C -0.531 174.386 174.900 0.029 0.000 1.060 199 G CA 0.156 45.268 45.100 0.020 0.000 0.833 199 G HN 0.420 nan 8.290 nan 0.000 0.498 200 N N 1.648 120.372 118.700 0.039 0.000 2.479 200 N HA 0.430 5.170 4.740 0.000 0.000 0.257 200 N C -1.586 173.951 175.510 0.044 0.000 1.232 200 N CA -0.732 52.348 53.050 0.050 0.000 0.920 200 N CB 0.899 39.428 38.487 0.071 0.000 1.105 200 N HN 0.226 nan 8.380 nan 0.000 0.444 201 P HA 0.106 nan 4.420 nan 0.000 0.270 201 P C -2.447 174.875 177.300 0.036 0.000 1.223 201 P CA -0.779 62.341 63.100 0.033 0.000 0.785 201 P CB -0.225 31.494 31.700 0.031 0.000 0.923 202 P HA 0.391 nan 4.420 nan 0.000 0.277 202 P C -0.601 176.706 177.300 0.012 0.000 1.271 202 P CA -0.071 63.042 63.100 0.021 0.000 0.795 202 P CB 1.095 32.799 31.700 0.006 0.000 1.101 203 E N -2.130 118.077 120.200 0.011 0.000 2.396 203 E HA 0.219 4.569 4.350 0.000 0.000 0.280 203 E C -1.346 175.237 176.600 -0.029 0.000 1.065 203 E CA -0.662 55.709 56.400 -0.048 0.000 0.831 203 E CB 0.945 30.678 29.700 0.056 0.000 1.272 203 E HN 0.363 nan 8.360 nan 0.000 0.443 204 Y N -0.116 120.123 120.300 -0.102 0.000 3.234 204 Y HA -0.251 4.299 4.550 0.000 0.000 0.207 204 Y C 0.980 176.527 175.900 -0.590 0.000 1.316 204 Y CA 0.795 58.668 58.100 -0.378 0.000 1.309 204 Y CB -1.509 36.740 38.460 -0.352 0.000 1.408 204 Y HN 0.599 nan 8.280 nan 0.000 0.544 205 E N 0.043 120.103 120.200 -0.235 0.000 2.208 205 E HA -0.155 4.195 4.350 0.000 0.000 0.193 205 E C 1.843 178.366 176.600 -0.129 0.000 0.988 205 E CA 1.205 57.523 56.400 -0.138 0.000 0.828 205 E CB -0.279 29.400 29.700 -0.036 0.000 0.763 205 E HN 0.799 nan 8.360 nan 0.000 0.478 206 F N 0.390 120.362 119.950 0.037 0.000 2.449 206 F HA 0.003 4.530 4.527 0.000 0.000 0.299 206 F C 0.980 176.795 175.800 0.025 0.000 1.092 206 F CA 0.486 58.502 58.000 0.026 0.000 1.446 206 F CB -0.195 38.821 39.000 0.027 0.000 1.084 206 F HN -0.199 nan 8.300 nan 0.000 0.567 207 A N 2.224 124.784 122.820 -0.434 0.000 3.064 207 A HA 0.470 4.790 4.320 0.000 0.000 0.339 207 A C -2.366 175.118 177.584 -0.167 0.000 1.078 207 A CA -1.489 50.416 52.037 -0.220 0.000 0.869 207 A CB -0.656 18.163 19.000 -0.301 0.000 1.067 207 A HN 0.097 nan 8.150 nan 0.000 0.480 208 P HA 0.197 nan 4.420 nan 0.000 0.270 208 P C -0.227 177.034 177.300 -0.065 0.000 1.223 208 P CA 0.049 63.106 63.100 -0.072 0.000 0.785 208 P CB 0.776 32.448 31.700 -0.047 0.000 0.923 209 L N 2.077 123.267 121.223 -0.056 0.000 2.371 209 L HA 0.172 4.512 4.340 0.000 0.000 0.272 209 L C 1.874 178.701 176.870 -0.071 0.000 1.124 209 L CA -0.636 54.177 54.840 -0.044 0.000 0.816 209 L CB 0.296 42.340 42.059 -0.026 0.000 1.129 209 L HN 0.307 nan 8.230 nan 0.000 0.448 210 K N 0.770 121.135 120.400 -0.058 0.000 2.057 210 K HA 0.012 4.332 4.320 0.000 0.000 0.207 210 K C 0.392 176.795 176.600 -0.328 0.000 1.049 210 K CA 1.370 57.572 56.287 -0.141 0.000 0.931 210 K CB 0.005 32.491 32.500 -0.023 0.000 0.714 210 K HN 0.487 nan 8.250 nan 0.000 0.440 211 H N -1.734 117.328 119.070 -0.013 0.000 3.003 211 H HA 0.243 4.800 4.556 0.000 0.000 0.327 211 H C -1.199 174.118 175.328 -0.019 0.000 1.353 211 H CA -0.647 55.392 56.048 -0.016 0.000 1.142 211 H CB 1.647 31.398 29.762 -0.019 0.000 1.864 211 H HN -0.085 nan 8.280 nan 0.000 0.529 212 Q N 1.656 121.540 119.800 0.140 0.000 2.331 212 Q HA 0.588 4.928 4.340 0.000 0.000 0.272 212 Q C -1.530 174.496 176.000 0.044 0.000 1.062 212 Q CA -0.831 55.010 55.803 0.063 0.000 0.806 212 Q CB 2.567 31.327 28.738 0.038 0.000 1.312 212 Q HN 0.483 nan 8.270 nan 0.000 0.431 213 V N 1.172 121.093 119.914 0.013 0.000 3.130 213 V HA 0.620 4.741 4.120 0.000 0.000 0.310 213 V C -0.643 175.442 176.094 -0.014 0.000 1.158 213 V CA -0.587 61.711 62.300 -0.004 0.000 1.029 213 V CB 2.045 33.858 31.823 -0.017 0.000 1.057 213 V HN 0.994 nan 8.190 nan 0.000 0.436 214 N N 0.762 119.452 118.700 -0.017 0.000 2.203 214 N HA 0.319 5.059 4.740 0.000 0.000 0.207 214 N C -0.078 175.407 175.510 -0.040 0.000 1.130 214 N CA 0.475 53.511 53.050 -0.024 0.000 0.861 214 N CB 0.597 39.077 38.487 -0.013 0.000 1.005 214 N HN 1.140 nan 8.380 nan 0.000 0.507 215 S N -0.901 114.774 115.700 -0.041 0.000 2.543 215 S HA 0.336 4.806 4.470 0.000 0.000 0.274 215 S C 0.129 174.707 174.600 -0.037 0.000 1.149 215 S CA -0.817 57.354 58.200 -0.049 0.000 0.866 215 S CB 0.177 63.364 63.200 -0.021 0.000 1.111 215 S HN 0.003 nan 8.310 nan 0.000 0.457 216 L N 2.851 124.046 121.223 -0.047 0.000 2.141 216 L HA -0.023 4.317 4.340 0.000 0.000 0.209 216 L C 2.811 179.694 176.870 0.022 0.000 1.094 216 L CA 1.674 56.507 54.840 -0.011 0.000 0.763 216 L CB -0.504 41.537 42.059 -0.030 0.000 0.908 216 L HN 0.913 nan 8.230 nan 0.000 0.437 217 S N -0.742 114.970 115.700 0.021 0.000 2.423 217 S HA -0.172 4.298 4.470 0.000 0.000 0.231 217 S C 1.563 176.214 174.600 0.085 0.000 1.014 217 S CA 0.802 59.036 58.200 0.057 0.000 0.965 217 S CB -0.369 62.859 63.200 0.047 0.000 0.785 217 S HN 0.496 nan 8.310 nan 0.000 0.495 218 E N 1.038 121.263 120.200 0.042 0.000 2.472 218 E HA 0.065 4.415 4.350 0.000 0.000 0.200 218 E C 1.637 178.253 176.600 0.026 0.000 1.046 218 E CA 0.348 56.763 56.400 0.024 0.000 0.871 218 E CB -0.339 29.358 29.700 -0.005 0.000 0.806 218 E HN 0.547 nan 8.360 nan 0.000 0.533 219 L N 0.039 121.300 121.223 0.062 0.000 2.291 219 L HA -0.086 4.254 4.340 0.000 0.000 0.214 219 L C 2.160 179.126 176.870 0.161 0.000 1.120 219 L CA 0.769 55.650 54.840 0.067 0.000 0.799 219 L CB -0.236 41.873 42.059 0.084 0.000 0.925 219 L HN 0.428 nan 8.230 nan 0.000 0.446 220 W N 2.154 123.425 121.300 -0.048 0.000 2.452 220 W HA -0.106 4.555 4.660 0.001 0.000 0.313 220 W C -0.562 175.937 176.519 -0.033 0.000 1.176 220 W CA 0.458 57.782 57.345 -0.034 0.000 1.350 220 W CB -1.042 28.405 29.460 -0.021 0.000 1.148 220 W HN 0.025 nan 8.180 nan 0.000 0.498 221 P HA -0.282 nan 4.420 nan 0.000 0.217 221 P C 1.878 179.009 177.300 -0.282 0.000 1.162 221 P CA 2.001 64.902 63.100 -0.332 0.000 0.901 221 P CB -0.565 31.032 31.700 -0.172 0.000 0.793 222 L N -1.651 119.466 121.223 -0.176 0.000 2.083 222 L HA -0.106 4.234 4.340 0.000 0.000 0.209 222 L C 1.980 178.773 176.870 -0.128 0.000 1.083 222 L CA 1.450 56.177 54.840 -0.189 0.000 0.752 222 L CB -0.381 41.535 42.059 -0.238 0.000 0.899 222 L HN -0.076 nan 8.230 nan 0.000 0.433 223 L N -0.419 120.777 121.223 -0.044 0.000 2.628 223 L HA 0.263 4.603 4.340 0.000 0.000 0.229 223 L C 0.868 177.846 176.870 0.181 0.000 1.137 223 L CA -0.529 54.348 54.840 0.061 0.000 0.909 223 L CB -0.257 41.792 42.059 -0.017 0.000 1.137 223 L HN 0.103 nan 8.230 nan 0.000 0.470 224 A N 1.499 124.228 122.820 -0.151 0.000 2.505 224 A HA 0.078 4.398 4.320 0.000 0.000 0.271 224 A C 0.479 178.073 177.584 0.018 0.000 1.112 224 A CA 0.446 52.322 52.037 -0.269 0.000 0.781 224 A CB -0.046 18.478 19.000 -0.793 0.000 1.059 224 A HN 0.248 nan 8.150 nan 0.000 0.508 225 K N 0.000 120.508 120.400 0.180 0.000 2.780 225 K HA 0.000 4.320 4.320 0.000 0.000 0.191 225 K CA 0.000 56.329 56.287 0.070 0.000 0.838 225 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 225 K HN 0.000 nan 8.250 nan 0.000 0.543