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 1l7t_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVVTQTPLS LPVSLGDQAS IScRSSEVIV TRNGYTPIEW YLQKPGQSPK DATA SEQUENCE LLIYKAYKRF PGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YYcFDGSTVP DATA SEQUENCE PKFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRDEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.282 176.300 -0.030 0.000 2.045 1 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 2 V N 0.564 120.451 119.914 -0.045 0.000 2.581 2 V HA 0.721 4.841 4.120 -0.000 0.000 0.303 2 V C -1.084 174.982 176.094 -0.047 0.000 1.041 2 V CA -0.316 61.954 62.300 -0.049 0.000 0.907 2 V CB 1.563 33.339 31.823 -0.078 0.000 0.994 2 V HN 0.570 nan 8.190 nan 0.000 0.442 3 V N 6.434 126.331 119.914 -0.029 0.000 2.531 3 V HA 0.489 4.609 4.120 -0.000 0.000 0.301 3 V C -0.478 175.610 176.094 -0.009 0.000 1.034 3 V CA -0.636 61.655 62.300 -0.016 0.000 0.865 3 V CB 1.931 33.754 31.823 -0.000 0.000 0.995 3 V HN 0.656 nan 8.190 nan 0.000 0.424 4 V N 3.569 123.479 119.914 -0.007 0.000 2.347 4 V HA 0.415 4.535 4.120 -0.000 0.000 0.280 4 V C 0.320 176.439 176.094 0.041 0.000 1.021 4 V CA -0.206 62.099 62.300 0.007 0.000 0.847 4 V CB 1.741 33.551 31.823 -0.021 0.000 0.990 4 V HN 0.944 nan 8.190 nan 0.000 0.444 5 T N 5.632 120.218 114.554 0.052 0.000 2.753 5 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 5 T C -0.291 174.460 174.700 0.085 0.000 0.981 5 T CA -0.163 61.974 62.100 0.063 0.000 0.956 5 T CB 0.919 69.818 68.868 0.052 0.000 0.936 5 T HN 0.716 nan 8.240 nan 0.000 0.463 6 Q N 2.613 122.471 119.800 0.097 0.000 2.256 6 Q HA 0.597 4.937 4.340 -0.000 0.000 0.257 6 Q C -0.535 175.530 176.000 0.108 0.000 0.936 6 Q CA -0.634 55.245 55.803 0.127 0.000 0.903 6 Q CB 0.943 29.769 28.738 0.148 0.000 1.263 6 Q HN 0.796 nan 8.270 nan 0.000 0.440 7 T N 1.075 115.699 114.554 0.118 0.000 2.916 7 T HA 0.655 5.005 4.350 -0.000 0.000 0.305 7 T C -2.756 171.993 174.700 0.083 0.000 1.119 7 T CA -1.602 60.548 62.100 0.084 0.000 1.008 7 T CB 1.865 70.771 68.868 0.064 0.000 1.129 7 T HN 0.413 nan 8.240 nan 0.000 0.480 8 P HA 0.334 nan 4.420 nan 0.000 0.293 8 P C 0.614 177.941 177.300 0.043 0.000 1.304 8 P CA -0.741 62.385 63.100 0.042 0.000 0.767 8 P CB 1.005 32.722 31.700 0.028 0.000 1.247 9 L N -1.320 119.920 121.223 0.029 0.000 2.131 9 L HA 0.079 4.419 4.340 -0.000 0.000 0.206 9 L C 1.399 178.280 176.870 0.019 0.000 1.087 9 L CA 1.717 56.569 54.840 0.021 0.000 0.767 9 L CB -0.876 41.188 42.059 0.008 0.000 0.917 9 L HN 0.422 nan 8.230 nan 0.000 0.441 10 S N -0.542 115.169 115.700 0.019 0.000 2.557 10 S HA 0.538 5.008 4.470 -0.000 0.000 0.291 10 S C -1.178 173.442 174.600 0.035 0.000 1.116 10 S CA -0.493 57.724 58.200 0.028 0.000 0.992 10 S CB 1.636 64.842 63.200 0.011 0.000 1.028 10 S HN 0.026 nan 8.310 nan 0.000 0.484 11 L N 7.168 128.421 121.223 0.049 0.000 2.388 11 L HA 0.650 4.990 4.340 -0.000 0.000 0.267 11 L C -2.588 174.315 176.870 0.055 0.000 0.995 11 L CA -1.778 53.085 54.840 0.038 0.000 0.864 11 L CB 1.758 43.827 42.059 0.016 0.000 1.216 11 L HN 0.394 nan 8.230 nan 0.000 0.430 12 P HA 0.280 nan 4.420 nan 0.000 0.286 12 P C -1.213 176.124 177.300 0.061 0.000 1.269 12 P CA -0.159 62.995 63.100 0.091 0.000 0.787 12 P CB 2.165 33.929 31.700 0.108 0.000 0.920 13 V N 2.635 122.583 119.914 0.056 0.000 3.012 13 V HA 0.345 4.465 4.120 -0.000 0.000 0.307 13 V C -0.512 175.590 176.094 0.014 0.000 1.166 13 V CA -0.533 61.780 62.300 0.021 0.000 0.974 13 V CB 2.574 34.392 31.823 -0.009 0.000 1.040 13 V HN 0.530 nan 8.190 nan 0.000 0.428 14 S N 5.301 121.001 115.700 -0.001 0.000 2.584 14 S HA 0.594 5.064 4.470 -0.000 0.000 0.273 14 S C -0.202 174.382 174.600 -0.027 0.000 1.311 14 S CA -0.436 57.755 58.200 -0.014 0.000 1.034 14 S CB 0.996 64.189 63.200 -0.012 0.000 0.939 14 S HN 0.639 nan 8.310 nan 0.000 0.513 15 L N 2.187 123.391 121.223 -0.033 0.000 2.490 15 L HA 0.296 4.636 4.340 -0.000 0.000 0.274 15 L C 1.596 178.444 176.870 -0.037 0.000 1.201 15 L CA 0.669 55.488 54.840 -0.035 0.000 0.869 15 L CB -0.212 41.826 42.059 -0.035 0.000 1.123 15 L HN 1.054 nan 8.230 nan 0.000 0.484 16 G N 1.226 109.999 108.800 -0.044 0.000 2.241 16 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 16 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 16 G C 0.183 175.052 174.900 -0.051 0.000 0.998 16 G CA -0.069 45.004 45.100 -0.045 0.000 0.621 16 G HN 0.601 nan 8.290 nan 0.000 0.519 17 D N 0.258 120.627 120.400 -0.051 0.000 2.423 17 D HA 0.465 5.105 4.640 -0.000 0.000 0.255 17 D C 0.476 176.730 176.300 -0.076 0.000 1.174 17 D CA -0.173 53.794 54.000 -0.054 0.000 1.008 17 D CB 0.578 41.354 40.800 -0.040 0.000 1.101 17 D HN 0.325 nan 8.370 nan 0.000 0.516 18 Q N -0.179 119.576 119.800 -0.076 0.000 2.230 18 Q HA 0.565 4.904 4.340 -0.000 0.000 0.248 18 Q C -1.522 174.415 176.000 -0.104 0.000 0.915 18 Q CA -0.670 55.073 55.803 -0.100 0.000 0.900 18 Q CB 1.489 30.174 28.738 -0.088 0.000 1.229 18 Q HN 0.465 nan 8.270 nan 0.000 0.439 19 A N 2.020 124.755 122.820 -0.142 0.000 2.386 19 A HA 0.634 4.954 4.320 -0.000 0.000 0.311 19 A C -1.240 176.245 177.584 -0.166 0.000 1.068 19 A CA -0.495 51.455 52.037 -0.146 0.000 0.743 19 A CB 2.123 21.014 19.000 -0.180 0.000 1.258 19 A HN 0.546 nan 8.150 nan 0.000 0.429 20 S N 1.462 117.080 115.700 -0.136 0.000 2.672 20 S HA 0.655 5.125 4.470 -0.000 0.000 0.291 20 S C -1.096 173.440 174.600 -0.106 0.000 1.145 20 S CA -0.408 57.713 58.200 -0.132 0.000 1.013 20 S CB 0.218 63.367 63.200 -0.086 0.000 1.017 20 S HN 0.532 nan 8.310 nan 0.000 0.487 21 I N 3.439 123.924 120.570 -0.141 0.000 2.404 21 I HA 0.444 4.614 4.170 -0.000 0.000 0.293 21 I C -0.108 176.073 176.117 0.107 0.000 0.992 21 I CA -0.514 60.768 61.300 -0.030 0.000 1.149 21 I CB 2.229 40.199 38.000 -0.050 0.000 1.315 21 I HN 0.442 nan 8.210 nan 0.000 0.446 22 S N 4.116 119.931 115.700 0.191 0.000 2.501 22 S HA 0.579 5.048 4.470 -0.000 0.000 0.301 22 S C -0.917 173.869 174.600 0.310 0.000 1.096 22 S CA -0.552 57.799 58.200 0.252 0.000 1.063 22 S CB 1.740 65.021 63.200 0.135 0.000 1.042 22 S HN 0.601 nan 8.310 nan 0.000 0.494 23 c N 2.229 121.036 118.600 0.345 0.000 2.482 23 c HA 0.688 5.258 4.570 -0.000 0.000 0.317 23 c C -0.093 174.124 174.090 0.211 0.000 1.197 23 c CA -0.759 55.714 56.329 0.241 0.000 1.432 23 c CB 1.246 43.850 42.510 0.157 0.000 2.062 23 c HN 0.988 nan 8.230 nan 0.000 0.471 24 R N 2.387 122.971 120.500 0.140 0.000 2.476 24 R HA 0.565 4.905 4.340 -0.000 0.000 0.305 24 R C -0.490 175.865 176.300 0.092 0.000 0.965 24 R CA 0.098 56.270 56.100 0.119 0.000 0.867 24 R CB 1.480 31.827 30.300 0.078 0.000 1.176 24 R HN 0.757 nan 8.270 nan 0.000 0.447 25 S N 1.472 117.237 115.700 0.108 0.000 2.586 25 S HA 0.090 4.559 4.470 -0.000 0.000 0.274 25 S C 1.093 175.720 174.600 0.045 0.000 1.281 25 S CA -0.292 57.943 58.200 0.057 0.000 1.035 25 S CB 1.220 64.455 63.200 0.057 0.000 0.962 25 S HN 0.746 nan 8.310 nan 0.000 0.512 26 S N 2.240 117.953 115.700 0.021 0.000 2.522 26 S HA 0.174 4.644 4.470 -0.000 0.000 0.227 26 S C 0.169 174.778 174.600 0.016 0.000 0.986 26 S CA 0.113 58.323 58.200 0.017 0.000 0.929 26 S CB -0.157 63.047 63.200 0.007 0.000 0.769 26 S HN 0.675 nan 8.310 nan 0.000 0.529 27 E N 1.549 121.760 120.200 0.018 0.000 2.187 27 E HA 0.445 4.795 4.350 -0.000 0.000 0.268 27 E C -1.019 175.608 176.600 0.044 0.000 0.896 27 E CA -0.718 55.694 56.400 0.020 0.000 0.766 27 E CB 2.300 32.001 29.700 0.002 0.000 1.142 27 E HN 0.039 nan 8.360 nan 0.000 0.408 28 V N 4.440 124.382 119.914 0.046 0.000 2.521 28 V HA 0.145 4.264 4.120 -0.000 0.000 0.286 28 V C 0.849 176.992 176.094 0.080 0.000 1.034 28 V CA -0.097 62.243 62.300 0.067 0.000 1.045 28 V CB 0.096 31.946 31.823 0.045 0.000 0.974 28 V HN 0.517 nan 8.190 nan 0.000 0.480 29 I N 5.112 125.763 120.570 0.136 0.000 2.474 29 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 29 I C 0.076 176.264 176.117 0.117 0.000 1.048 29 I CA -0.207 61.166 61.300 0.121 0.000 1.383 29 I CB 1.469 39.559 38.000 0.150 0.000 1.412 29 I HN 0.312 nan 8.210 nan 0.000 0.531 30 V N 4.516 124.480 119.914 0.083 0.000 2.716 30 V HA 0.552 4.672 4.120 -0.000 0.000 0.304 30 V C -0.082 176.066 176.094 0.091 0.000 1.053 30 V CA -0.094 62.253 62.300 0.078 0.000 0.984 30 V CB 1.528 33.387 31.823 0.060 0.000 1.021 30 V HN 0.958 nan 8.190 nan 0.000 0.467 31 T N 3.595 118.203 114.554 0.089 0.000 1.959 31 T HA -0.035 4.314 4.350 -0.000 0.000 0.656 31 T C 0.206 174.968 174.700 0.103 0.000 0.981 31 T CA -0.591 61.568 62.100 0.098 0.000 3.169 31 T CB -0.297 68.638 68.868 0.112 0.000 1.986 31 T HN 0.837 nan 8.240 nan 0.000 0.414 32 R N 1.463 122.016 120.500 0.088 0.000 2.476 32 R HA 0.311 4.651 4.340 -0.000 0.000 0.276 32 R C 1.132 177.482 176.300 0.084 0.000 0.941 32 R CA -0.186 55.962 56.100 0.080 0.000 1.088 32 R CB 0.319 30.652 30.300 0.054 0.000 1.216 32 R HN 0.457 nan 8.270 nan 0.000 0.533 33 N N -1.129 117.629 118.700 0.097 0.000 1.850 33 N HA -0.007 4.733 4.740 -0.000 0.000 0.230 33 N C 0.389 175.975 175.510 0.127 0.000 1.419 33 N CA 0.222 53.334 53.050 0.104 0.000 0.762 33 N CB 1.318 39.850 38.487 0.076 0.000 1.047 33 N HN 0.089 nan 8.380 nan 0.000 0.503 34 G N 0.890 109.769 108.800 0.131 0.000 4.178 34 G HA2 0.317 4.277 3.960 -0.000 0.000 0.287 34 G HA3 0.317 4.277 3.960 -0.000 0.000 0.287 34 G C -0.462 174.589 174.900 0.252 0.000 1.293 34 G CA -0.094 45.100 45.100 0.157 0.000 1.393 34 G HN 0.243 nan 8.290 nan 0.000 0.623 35 Y N -0.024 120.320 120.300 0.074 0.000 2.535 35 Y HA -0.263 4.287 4.550 -0.000 0.000 0.023 35 Y C -0.776 175.153 175.900 0.048 0.000 1.731 35 Y CA 0.506 58.639 58.100 0.056 0.000 1.399 35 Y CB -0.691 37.793 38.460 0.039 0.000 2.046 35 Y HN 0.331 nan 8.280 nan 0.000 0.258 36 T N 8.879 123.067 114.554 -0.610 0.000 2.890 36 T HA 0.363 4.713 4.350 -0.000 0.000 0.295 36 T C -2.704 171.534 174.700 -0.771 0.000 0.993 36 T CA -0.846 60.969 62.100 -0.474 0.000 0.979 36 T CB 2.148 70.903 68.868 -0.187 0.000 0.967 36 T HN 0.474 nan 8.240 nan 0.000 0.441 37 P HA 0.259 nan 4.420 nan 0.000 0.225 37 P C -0.727 176.415 177.300 -0.264 0.000 1.768 37 P CA -0.228 62.683 63.100 -0.316 0.000 0.943 37 P CB -0.190 31.490 31.700 -0.033 0.000 1.936 38 I N 1.224 121.593 120.570 -0.336 0.000 2.389 38 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 38 I C 0.492 176.509 176.117 -0.165 0.000 0.999 38 I CA -0.745 60.342 61.300 -0.356 0.000 1.129 38 I CB 1.933 39.536 38.000 -0.661 0.000 1.288 38 I HN 0.061 nan 8.210 nan 0.000 0.444 39 E N 4.498 124.642 120.200 -0.093 0.000 2.336 39 E HA 0.537 4.887 4.350 -0.000 0.000 0.267 39 E C -1.725 174.759 176.600 -0.193 0.000 0.906 39 E CA -0.552 55.825 56.400 -0.038 0.000 0.781 39 E CB 2.473 32.202 29.700 0.049 0.000 1.261 39 E HN 0.354 nan 8.360 nan 0.000 0.436 40 W N 1.007 122.271 121.300 -0.059 0.000 2.785 40 W HA 0.482 5.142 4.660 -0.000 0.000 0.333 40 W C -1.096 175.319 176.519 -0.173 0.000 1.062 40 W CA -0.350 57.035 57.345 0.067 0.000 1.233 40 W CB 1.104 30.633 29.460 0.115 0.000 1.413 40 W HN 0.432 nan 8.180 nan 0.000 0.489 41 Y N 2.508 123.064 120.300 0.427 0.000 2.536 41 Y HA 0.686 5.236 4.550 -0.000 0.000 0.347 41 Y C -0.698 175.347 175.900 0.240 0.000 1.000 41 Y CA -1.414 56.834 58.100 0.246 0.000 1.051 41 Y CB 1.981 40.534 38.460 0.155 0.000 1.259 41 Y HN 0.186 nan 8.280 nan 0.000 0.468 42 L N 2.546 123.876 121.223 0.179 0.000 2.410 42 L HA 0.527 4.867 4.340 -0.000 0.000 0.270 42 L C -1.229 175.619 176.870 -0.036 0.000 0.983 42 L CA -0.640 54.120 54.840 -0.134 0.000 0.822 42 L CB 2.129 43.940 42.059 -0.414 0.000 1.285 42 L HN 0.730 nan 8.230 nan 0.000 0.409 43 Q N 4.396 124.182 119.800 -0.024 0.000 2.381 43 Q HA 0.414 4.754 4.340 -0.000 0.000 0.263 43 Q C -1.068 174.913 176.000 -0.031 0.000 1.030 43 Q CA -0.617 55.196 55.803 0.017 0.000 0.772 43 Q CB 1.050 29.857 28.738 0.116 0.000 1.232 43 Q HN 0.678 nan 8.270 nan 0.000 0.476 44 K N 3.804 124.180 120.400 -0.039 0.000 2.258 44 K HA 0.271 4.590 4.320 -0.000 0.000 0.264 44 K C -2.383 174.214 176.600 -0.005 0.000 1.007 44 K CA -1.656 54.615 56.287 -0.028 0.000 0.941 44 K CB 0.262 32.751 32.500 -0.019 0.000 0.966 44 K HN 0.455 nan 8.250 nan 0.000 0.480 45 P HA -0.130 nan 4.420 nan 0.000 0.260 45 P C 0.442 177.747 177.300 0.008 0.000 1.172 45 P CA 1.172 64.280 63.100 0.012 0.000 0.760 45 P CB 0.227 31.934 31.700 0.012 0.000 0.773 46 G N 1.179 109.985 108.800 0.010 0.000 2.175 46 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.265 46 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.265 46 G C 0.250 175.148 174.900 -0.003 0.000 0.979 46 G CA 0.252 45.354 45.100 0.004 0.000 0.663 46 G HN 0.562 nan 8.290 nan 0.000 0.533 47 Q N -0.353 119.444 119.800 -0.005 0.000 2.418 47 Q HA 0.760 5.100 4.340 -0.000 0.000 0.276 47 Q C 0.223 176.210 176.000 -0.022 0.000 1.081 47 Q CA -0.256 55.540 55.803 -0.012 0.000 0.864 47 Q CB 1.423 30.156 28.738 -0.008 0.000 1.384 47 Q HN 0.208 nan 8.270 nan 0.000 0.467 48 S N 1.958 117.640 115.700 -0.029 0.000 2.584 48 S HA 0.456 4.926 4.470 -0.000 0.000 0.273 48 S C -2.308 172.263 174.600 -0.049 0.000 1.311 48 S CA -0.891 57.279 58.200 -0.051 0.000 1.034 48 S CB 0.526 63.696 63.200 -0.050 0.000 0.939 48 S HN 0.428 nan 8.310 nan 0.000 0.513 49 P HA 0.189 nan 4.420 nan 0.000 0.268 49 P C -0.642 176.665 177.300 0.012 0.000 1.208 49 P CA -0.001 63.062 63.100 -0.062 0.000 0.777 49 P CB 0.417 31.979 31.700 -0.229 0.000 0.875 50 K N 1.035 121.498 120.400 0.104 0.000 2.502 50 K HA 0.421 4.740 4.320 -0.000 0.000 0.257 50 K C -0.903 175.756 176.600 0.099 0.000 0.938 50 K CA -0.978 55.362 56.287 0.089 0.000 0.819 50 K CB 1.942 34.461 32.500 0.032 0.000 1.333 50 K HN 0.334 nan 8.250 nan 0.000 0.434 51 L N 4.248 125.392 121.223 -0.131 0.000 2.367 51 L HA 0.139 4.479 4.340 -0.000 0.000 0.275 51 L C 0.358 177.080 176.870 -0.247 0.000 1.129 51 L CA 0.199 54.738 54.840 -0.502 0.000 0.839 51 L CB 0.495 42.080 42.059 -0.791 0.000 1.133 51 L HN 0.682 nan 8.230 nan 0.000 0.453 52 L N 5.239 126.338 121.223 -0.207 0.000 2.541 52 L HA 0.323 4.663 4.340 -0.000 0.000 0.187 52 L C 0.110 177.018 176.870 0.063 0.000 1.098 52 L CA 0.274 55.084 54.840 -0.050 0.000 0.846 52 L CB 0.465 42.484 42.059 -0.066 0.000 1.151 52 L HN 0.473 nan 8.230 nan 0.000 0.492 53 I N -0.895 119.718 120.570 0.071 0.000 2.730 53 I HA 0.303 4.473 4.170 -0.000 0.000 0.298 53 I C -1.343 174.842 176.117 0.113 0.000 1.089 53 I CA -0.909 60.463 61.300 0.120 0.000 1.041 53 I CB 2.349 40.468 38.000 0.197 0.000 1.235 53 I HN -0.024 nan 8.210 nan 0.000 0.423 54 Y N 1.488 121.765 120.300 -0.038 0.000 2.609 54 Y HA 0.544 5.094 4.550 -0.000 0.000 0.342 54 Y C 0.105 175.908 175.900 -0.162 0.000 1.058 54 Y CA -1.904 56.139 58.100 -0.095 0.000 1.055 54 Y CB 1.062 39.471 38.460 -0.085 0.000 1.292 54 Y HN 0.535 nan 8.280 nan 0.000 0.476 55 K N 1.125 121.438 120.400 -0.145 0.000 3.088 55 K HA -0.247 4.072 4.320 -0.000 0.000 0.273 55 K C 0.851 177.188 176.600 -0.439 0.000 1.111 55 K CA 0.805 56.834 56.287 -0.429 0.000 0.803 55 K CB -1.564 30.652 32.500 -0.474 0.000 1.226 55 K HN 1.591 nan 8.250 nan 0.000 0.485 56 A N -1.369 121.317 122.820 -0.223 0.000 3.925 56 A HA -0.350 3.970 4.320 -0.000 0.000 0.247 56 A C 1.088 178.750 177.584 0.130 0.000 0.630 56 A CA 2.507 54.544 52.037 0.000 0.000 1.174 56 A CB -1.930 17.101 19.000 0.051 0.000 1.222 56 A HN 1.067 nan 8.150 nan 0.000 0.676 57 Y N -2.101 118.178 120.300 -0.036 0.000 2.540 57 Y HA 0.620 5.169 4.550 -0.000 0.000 0.257 57 Y C 0.208 176.033 175.900 -0.125 0.000 1.090 57 Y CA -0.097 57.982 58.100 -0.036 0.000 1.242 57 Y CB -0.014 38.441 38.460 -0.008 0.000 1.325 57 Y HN 0.223 nan 8.280 nan 0.000 0.544 58 K N 2.490 122.558 120.400 -0.554 0.000 2.205 58 K HA 0.386 4.706 4.320 -0.000 0.000 0.279 58 K C -0.404 175.960 176.600 -0.393 0.000 1.027 58 K CA -0.500 55.451 56.287 -0.559 0.000 0.932 58 K CB 1.195 33.007 32.500 -1.146 0.000 1.032 58 K HN 0.171 nan 8.250 nan 0.000 0.466 59 R N 2.302 122.754 120.500 -0.080 0.000 2.254 59 R HA 0.146 4.485 4.340 -0.000 0.000 0.318 59 R C -0.256 176.195 176.300 0.251 0.000 1.031 59 R CA -0.631 55.522 56.100 0.088 0.000 0.905 59 R CB 0.410 30.770 30.300 0.100 0.000 1.050 59 R HN 0.428 nan 8.270 nan 0.000 0.456 60 F N 5.322 125.381 119.950 0.182 0.000 2.563 60 F HA 0.154 4.681 4.527 -0.000 0.000 0.363 60 F C -1.811 174.047 175.800 0.096 0.000 1.123 60 F CA -2.049 56.070 58.000 0.198 0.000 1.307 60 F CB 0.428 39.484 39.000 0.093 0.000 1.115 60 F HN 0.399 nan 8.300 nan 0.000 0.592 61 P HA 0.218 nan 4.420 nan 0.000 0.265 61 P C 0.330 177.417 177.300 -0.355 0.000 1.193 61 P CA 1.652 64.519 63.100 -0.388 0.000 0.765 61 P CB 0.559 31.983 31.700 -0.461 0.000 0.823 62 G N 1.080 109.797 108.800 -0.140 0.000 2.254 62 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 62 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 62 G C 0.057 174.962 174.900 0.008 0.000 1.003 62 G CA -0.207 44.855 45.100 -0.062 0.000 0.622 62 G HN 0.534 nan 8.290 nan 0.000 0.507 63 V N 3.494 123.426 119.914 0.030 0.000 2.508 63 V HA 0.409 4.529 4.120 -0.000 0.000 0.281 63 V C -1.198 174.965 176.094 0.116 0.000 1.041 63 V CA -0.987 61.339 62.300 0.044 0.000 1.016 63 V CB 1.043 32.887 31.823 0.036 0.000 0.984 63 V HN 0.218 nan 8.190 nan 0.000 0.478 64 P HA 0.022 nan 4.420 nan 0.000 0.266 64 P C 0.632 178.095 177.300 0.272 0.000 1.193 64 P CA -0.083 63.172 63.100 0.258 0.000 0.770 64 P CB 0.387 32.304 31.700 0.362 0.000 0.836 65 D N 2.964 123.453 120.400 0.148 0.000 2.378 65 D HA -0.133 4.507 4.640 -0.000 0.000 0.227 65 D C 0.948 177.291 176.300 0.072 0.000 1.012 65 D CA 0.546 54.610 54.000 0.106 0.000 0.905 65 D CB -0.024 40.810 40.800 0.057 0.000 0.895 65 D HN 0.380 nan 8.370 nan 0.000 0.532 66 R N -0.350 120.179 120.500 0.049 0.000 2.148 66 R HA 0.049 4.389 4.340 -0.000 0.000 0.223 66 R C 0.304 176.469 176.300 -0.225 0.000 1.088 66 R CA 0.378 56.400 56.100 -0.131 0.000 0.985 66 R CB -0.096 30.049 30.300 -0.258 0.000 0.880 66 R HN 0.155 nan 8.270 nan 0.000 0.451 67 F N 0.635 120.577 119.950 -0.012 0.000 2.375 67 F HA 0.204 4.731 4.527 -0.000 0.000 0.333 67 F C 0.698 176.472 175.800 -0.044 0.000 1.104 67 F CA -0.326 57.653 58.000 -0.036 0.000 1.149 67 F CB 1.486 40.490 39.000 0.006 0.000 1.190 67 F HN -0.143 nan 8.300 nan 0.000 0.533 68 S N 0.906 116.654 115.700 0.079 0.000 2.542 68 S HA 0.782 5.252 4.470 -0.000 0.000 0.276 68 S C -0.910 173.666 174.600 -0.040 0.000 1.148 68 S CA -0.746 57.474 58.200 0.033 0.000 0.886 68 S CB 1.307 64.511 63.200 0.007 0.000 1.109 68 S HN 1.011 nan 8.310 nan 0.000 0.458 69 G N 0.820 109.631 108.800 0.018 0.000 2.432 69 G HA2 0.783 4.743 3.960 -0.000 0.000 0.331 69 G HA3 0.783 4.743 3.960 -0.000 0.000 0.331 69 G C -0.525 174.458 174.900 0.138 0.000 1.170 69 G CA -0.395 44.721 45.100 0.028 0.000 0.943 69 G HN 1.763 nan 8.290 nan 0.000 0.483 70 S N -0.876 114.934 115.700 0.183 0.000 2.596 70 S HA 0.952 5.421 4.470 -0.000 0.000 0.270 70 S C -0.327 174.433 174.600 0.267 0.000 1.155 70 S CA -0.148 58.163 58.200 0.185 0.000 0.827 70 S CB 1.852 65.090 63.200 0.062 0.000 1.130 70 S HN 2.343 nan 8.310 nan 0.000 0.467 71 G N -0.349 108.533 108.800 0.137 0.000 2.328 71 G HA2 0.546 4.506 3.960 -0.000 0.000 0.299 71 G HA3 0.546 4.506 3.960 -0.000 0.000 0.299 71 G C -1.188 173.485 174.900 -0.379 0.000 1.435 71 G CA 0.060 45.007 45.100 -0.255 0.000 0.865 71 G HN 1.852 nan 8.290 nan 0.000 0.601 72 S N -0.780 114.437 115.700 -0.806 0.000 2.560 72 S HA 0.736 5.206 4.470 -0.000 0.000 0.283 72 S C 0.807 175.173 174.600 -0.391 0.000 1.141 72 S CA 1.125 59.104 58.200 -0.368 0.000 0.902 72 S CB 0.934 64.038 63.200 -0.160 0.000 1.104 72 S HN 2.956 nan 8.310 nan 0.000 0.454 73 G N 3.625 112.361 108.800 -0.106 0.000 2.557 73 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.292 73 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.292 73 G C 1.032 175.966 174.900 0.056 0.000 1.162 73 G CA 1.398 46.488 45.100 -0.017 0.000 0.964 73 G HN 2.071 nan 8.290 nan 0.000 0.541 74 T N -1.656 112.893 114.554 -0.008 0.000 3.037 74 T HA 0.341 4.690 4.350 -0.000 0.000 0.251 74 T C 0.361 175.091 174.700 0.051 0.000 1.079 74 T CA 1.305 63.453 62.100 0.079 0.000 1.067 74 T CB 0.300 69.195 68.868 0.044 0.000 0.948 74 T HN 0.494 nan 8.240 nan 0.000 0.496 75 D N 0.870 121.140 120.400 -0.216 0.000 2.217 75 D HA 0.551 5.191 4.640 -0.000 0.000 0.243 75 D C -1.292 174.638 176.300 -0.617 0.000 1.054 75 D CA -0.269 53.599 54.000 -0.221 0.000 0.838 75 D CB 1.430 42.144 40.800 -0.143 0.000 1.162 75 D HN 0.229 nan 8.370 nan 0.000 0.472 76 F N 0.235 120.279 119.950 0.156 0.000 2.591 76 F HA 0.355 4.882 4.527 -0.000 0.000 0.309 76 F C 0.291 176.322 175.800 0.385 0.000 1.098 76 F CA -0.726 57.426 58.000 0.254 0.000 0.937 76 F CB 2.411 41.572 39.000 0.270 0.000 1.250 76 F HN 0.067 nan 8.300 nan 0.000 0.447 77 T N 1.510 116.332 114.554 0.446 0.000 2.912 77 T HA 0.598 4.948 4.350 -0.000 0.000 0.299 77 T C -1.706 172.890 174.700 -0.172 0.000 1.052 77 T CA -0.810 61.413 62.100 0.204 0.000 0.996 77 T CB 1.807 70.710 68.868 0.059 0.000 1.070 77 T HN 0.613 nan 8.240 nan 0.000 0.465 78 L N 2.534 123.299 121.223 -0.763 0.000 2.307 78 L HA 0.653 4.993 4.340 -0.000 0.000 0.282 78 L C -0.666 175.909 176.870 -0.490 0.000 1.051 78 L CA -0.345 53.886 54.840 -1.015 0.000 0.804 78 L CB 1.055 42.014 42.059 -1.834 0.000 1.197 78 L HN 0.862 nan 8.230 nan 0.000 0.431 79 K N 6.152 126.360 120.400 -0.321 0.000 2.371 79 K HA 0.584 4.904 4.320 -0.000 0.000 0.251 79 K C -1.203 175.250 176.600 -0.245 0.000 0.934 79 K CA -0.695 55.450 56.287 -0.237 0.000 0.798 79 K CB 2.718 35.121 32.500 -0.162 0.000 1.204 79 K HN 0.529 nan 8.250 nan 0.000 0.427 80 I N 2.219 122.609 120.570 -0.300 0.000 2.382 80 I HA 0.020 4.190 4.170 -0.000 0.000 0.286 80 I C 1.475 177.423 176.117 -0.282 0.000 1.002 80 I CA -0.340 60.706 61.300 -0.424 0.000 1.135 80 I CB 1.823 39.507 38.000 -0.527 0.000 1.288 80 I HN 0.775 nan 8.210 nan 0.000 0.448 81 S N 6.107 121.661 115.700 -0.243 0.000 2.359 81 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 81 S C 0.854 175.367 174.600 -0.144 0.000 1.039 81 S CA 0.932 59.037 58.200 -0.159 0.000 1.042 81 S CB -0.189 62.936 63.200 -0.125 0.000 0.915 81 S HN 0.809 nan 8.310 nan 0.000 0.439 82 R N -0.172 120.228 120.500 -0.166 0.000 2.518 82 R HA 0.613 4.953 4.340 -0.000 0.000 0.287 82 R C -1.737 174.476 176.300 -0.145 0.000 1.135 82 R CA -0.791 55.232 56.100 -0.128 0.000 0.967 82 R CB 1.110 31.357 30.300 -0.088 0.000 1.212 82 R HN 0.027 nan 8.270 nan 0.000 0.422 83 V N 3.341 123.178 119.914 -0.129 0.000 2.599 83 V HA 0.057 4.177 4.120 -0.000 0.000 0.300 83 V C 0.332 176.390 176.094 -0.061 0.000 1.034 83 V CA 0.407 62.642 62.300 -0.107 0.000 1.115 83 V CB 0.615 32.394 31.823 -0.073 0.000 0.934 83 V HN 0.720 nan 8.190 nan 0.000 0.485 84 E N 2.686 122.865 120.200 -0.035 0.000 2.227 84 E HA 0.525 4.875 4.350 -0.000 0.000 0.268 84 E C 0.932 177.548 176.600 0.026 0.000 0.907 84 E CA -0.264 56.135 56.400 -0.002 0.000 0.786 84 E CB 1.974 31.683 29.700 0.015 0.000 1.191 84 E HN 0.596 nan 8.360 nan 0.000 0.411 85 A N 1.969 124.799 122.820 0.016 0.000 2.084 85 A HA -0.255 4.064 4.320 -0.000 0.000 0.221 85 A C 1.756 179.368 177.584 0.046 0.000 1.161 85 A CA 2.127 54.175 52.037 0.019 0.000 0.653 85 A CB -0.436 18.563 19.000 -0.001 0.000 0.802 85 A HN 0.718 nan 8.150 nan 0.000 0.457 86 E N -0.045 120.194 120.200 0.065 0.000 2.268 86 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 86 E C 0.280 176.969 176.600 0.147 0.000 0.995 86 E CA 1.117 57.571 56.400 0.091 0.000 0.836 86 E CB -0.143 29.616 29.700 0.097 0.000 0.763 86 E HN 0.578 nan 8.360 nan 0.000 0.491 87 D N 0.898 121.414 120.400 0.193 0.000 2.349 87 D HA 0.004 4.644 4.640 -0.000 0.000 0.224 87 D C 0.704 177.181 176.300 0.295 0.000 1.029 87 D CA 0.059 54.259 54.000 0.333 0.000 0.879 87 D CB -0.061 40.952 40.800 0.355 0.000 0.906 87 D HN 0.279 nan 8.370 nan 0.000 0.528 88 L N 0.667 121.988 121.223 0.164 0.000 2.490 88 L HA 0.368 4.708 4.340 -0.000 0.000 0.274 88 L C 0.652 177.575 176.870 0.089 0.000 1.201 88 L CA 0.487 55.406 54.840 0.132 0.000 0.869 88 L CB 0.258 42.357 42.059 0.067 0.000 1.123 88 L HN 0.215 nan 8.230 nan 0.000 0.484 89 G N 3.218 112.073 108.800 0.091 0.000 2.350 89 G HA2 0.206 4.165 3.960 -0.000 0.000 0.276 89 G HA3 0.206 4.165 3.960 -0.000 0.000 0.276 89 G C -1.891 173.007 174.900 -0.004 0.000 1.313 89 G CA -0.401 44.695 45.100 -0.008 0.000 0.903 89 G HN 0.536 nan 8.290 nan 0.000 0.490 90 V N 0.645 120.501 119.914 -0.097 0.000 2.417 90 V HA 0.636 4.756 4.120 -0.000 0.000 0.291 90 V C -1.043 174.908 176.094 -0.238 0.000 1.024 90 V CA -0.657 61.569 62.300 -0.124 0.000 0.861 90 V CB 1.145 32.863 31.823 -0.175 0.000 0.985 90 V HN 0.592 nan 8.190 nan 0.000 0.436 91 Y N 3.876 124.104 120.300 -0.120 0.000 2.360 91 Y HA 0.696 5.245 4.550 -0.000 0.000 0.337 91 Y C -0.517 175.379 175.900 -0.008 0.000 1.039 91 Y CA -0.678 57.476 58.100 0.089 0.000 1.109 91 Y CB 1.542 40.135 38.460 0.221 0.000 1.201 91 Y HN 0.539 nan 8.280 nan 0.000 0.458 92 Y N 1.339 121.919 120.300 0.465 0.000 2.442 92 Y HA 0.519 5.069 4.550 -0.000 0.000 0.344 92 Y C 0.123 176.227 175.900 0.341 0.000 0.976 92 Y CA -1.623 56.693 58.100 0.360 0.000 1.040 92 Y CB 1.170 39.757 38.460 0.210 0.000 1.228 92 Y HN 0.783 nan 8.280 nan 0.000 0.451 93 c N 1.010 119.699 118.600 0.149 0.000 2.347 93 c HA 0.846 5.415 4.570 -0.000 0.000 0.366 93 c C -0.628 173.506 174.090 0.074 0.000 1.241 93 c CA -1.082 54.951 56.329 -0.493 0.000 2.360 93 c CB 0.779 42.607 42.510 -1.137 0.000 2.290 93 c HN 0.837 nan 8.230 nan 0.000 0.587 94 F N 1.244 121.020 119.950 -0.289 0.000 2.630 94 F HA 0.431 4.958 4.527 -0.000 0.000 0.325 94 F C -1.124 174.482 175.800 -0.324 0.000 1.184 94 F CA -0.342 57.498 58.000 -0.268 0.000 1.011 94 F CB 1.062 39.955 39.000 -0.178 0.000 1.268 94 F HN 0.776 nan 8.300 nan 0.000 0.480 95 D N 4.103 124.047 120.400 -0.761 0.000 2.412 95 D HA 0.355 4.995 4.640 -0.000 0.000 0.224 95 D C 0.326 176.122 176.300 -0.840 0.000 1.093 95 D CA -0.142 53.487 54.000 -0.619 0.000 0.850 95 D CB 1.606 42.167 40.800 -0.398 0.000 1.046 95 D HN 0.788 nan 8.370 nan 0.000 0.507 96 G N 1.974 110.420 108.800 -0.591 0.000 3.959 96 G HA2 0.059 4.019 3.960 -0.000 0.000 0.298 96 G HA3 0.059 4.019 3.960 -0.000 0.000 0.298 96 G C 1.083 175.887 174.900 -0.161 0.000 1.211 96 G CA -0.011 44.853 45.100 -0.394 0.000 1.001 96 G HN 0.404 nan 8.290 nan 0.000 0.561 97 S N -0.562 115.028 115.700 -0.182 0.000 2.478 97 S HA 0.121 4.591 4.470 -0.000 0.000 0.222 97 S C 1.190 175.748 174.600 -0.070 0.000 1.008 97 S CA 0.752 58.902 58.200 -0.084 0.000 0.928 97 S CB 0.090 63.242 63.200 -0.081 0.000 0.781 97 S HN 0.524 nan 8.310 nan 0.000 0.518 98 T N -1.190 113.296 114.554 -0.112 0.000 2.865 98 T HA 0.704 5.054 4.350 -0.000 0.000 0.294 98 T C -0.934 173.706 174.700 -0.099 0.000 1.119 98 T CA -0.834 61.216 62.100 -0.084 0.000 1.007 98 T CB 1.637 70.459 68.868 -0.076 0.000 1.225 98 T HN -0.005 nan 8.240 nan 0.000 0.515 99 V N 3.252 123.126 119.914 -0.067 0.000 2.394 99 V HA 0.559 4.678 4.120 -0.000 0.000 0.282 99 V C -1.648 174.410 176.094 -0.059 0.000 1.031 99 V CA -1.274 60.990 62.300 -0.060 0.000 0.881 99 V CB 0.741 32.542 31.823 -0.036 0.000 0.982 99 V HN 0.942 nan 8.190 nan 0.000 0.451 100 P HA 0.499 nan 4.420 nan 0.000 0.284 100 P C -2.926 174.283 177.300 -0.152 0.000 1.258 100 P CA -2.048 61.004 63.100 -0.080 0.000 0.824 100 P CB 1.013 32.682 31.700 -0.052 0.000 1.038 101 P HA 0.173 nan 4.420 nan 0.000 0.269 101 P C -0.228 176.764 177.300 -0.513 0.000 1.209 101 P CA 0.265 63.075 63.100 -0.483 0.000 0.776 101 P CB 0.430 31.822 31.700 -0.513 0.000 0.876 102 K N 2.249 122.251 120.400 -0.663 0.000 2.316 102 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 102 K C -0.560 175.767 176.600 -0.455 0.000 0.934 102 K CA -0.556 55.488 56.287 -0.406 0.000 0.802 102 K CB 1.512 33.878 32.500 -0.224 0.000 1.171 102 K HN 0.361 nan 8.250 nan 0.000 0.426 103 F N -0.106 119.808 119.950 -0.059 0.000 2.399 103 F HA 0.376 4.903 4.527 -0.000 0.000 0.328 103 F C 1.492 177.320 175.800 0.046 0.000 1.084 103 F CA -0.311 57.721 58.000 0.053 0.000 1.053 103 F CB 1.384 40.424 39.000 0.067 0.000 1.209 103 F HN 0.570 nan 8.300 nan 0.000 0.502 104 G N 0.345 109.340 108.800 0.324 0.000 2.572 104 G HA2 0.358 4.318 3.960 -0.000 0.000 0.261 104 G HA3 0.358 4.318 3.960 -0.000 0.000 0.261 104 G C 0.971 176.043 174.900 0.287 0.000 1.197 104 G CA -0.279 44.951 45.100 0.216 0.000 0.870 104 G HN 0.926 nan 8.290 nan 0.000 0.548 105 G N -0.882 108.034 108.800 0.193 0.000 2.498 105 G HA2 0.417 4.376 3.960 -0.000 0.000 0.219 105 G HA3 0.417 4.376 3.960 -0.000 0.000 0.219 105 G C 1.051 176.049 174.900 0.162 0.000 1.119 105 G CA 1.039 46.245 45.100 0.176 0.000 0.766 105 G HN 2.033 nan 8.290 nan 0.000 0.552 106 G N -2.252 106.607 108.800 0.098 0.000 2.712 106 G HA2 0.178 4.138 3.960 -0.000 0.000 0.686 106 G HA3 0.178 4.138 3.960 -0.000 0.000 0.686 106 G C -0.591 174.240 174.900 -0.115 0.000 1.181 106 G CA -0.345 44.605 45.100 -0.251 0.000 0.762 106 G HN 0.643 nan 8.290 nan 0.000 0.641 107 T N 2.030 116.526 114.554 -0.096 0.000 2.840 107 T HA 0.503 4.853 4.350 -0.000 0.000 0.287 107 T C 0.200 174.931 174.700 0.052 0.000 0.991 107 T CA -0.629 61.487 62.100 0.027 0.000 0.964 107 T CB 1.641 70.573 68.868 0.106 0.000 0.954 107 T HN 0.700 nan 8.240 nan 0.000 0.438 108 K N 3.444 123.870 120.400 0.044 0.000 2.316 108 K HA 0.370 4.690 4.320 -0.000 0.000 0.289 108 K C -0.590 176.085 176.600 0.125 0.000 1.070 108 K CA -0.717 55.617 56.287 0.077 0.000 0.928 108 K CB 0.393 32.925 32.500 0.055 0.000 1.039 108 K HN 0.353 nan 8.250 nan 0.000 0.480 109 L N 4.701 126.041 121.223 0.195 0.000 2.278 109 L HA 0.227 4.567 4.340 -0.000 0.000 0.287 109 L C -0.488 176.476 176.870 0.156 0.000 1.072 109 L CA 0.322 55.271 54.840 0.182 0.000 0.819 109 L CB 0.956 43.191 42.059 0.293 0.000 1.176 109 L HN 0.669 nan 8.230 nan 0.000 0.435 110 E N 5.434 125.717 120.200 0.138 0.000 2.166 110 E HA 0.313 4.663 4.350 -0.000 0.000 0.275 110 E C -1.061 175.619 176.600 0.134 0.000 0.941 110 E CA -0.888 55.613 56.400 0.168 0.000 0.784 110 E CB 1.089 30.927 29.700 0.229 0.000 1.115 110 E HN 0.515 nan 8.360 nan 0.000 0.399 111 I N 4.663 125.291 120.570 0.097 0.000 2.337 111 I HA 0.146 4.315 4.170 -0.000 0.000 0.291 111 I C 0.505 176.617 176.117 -0.008 0.000 1.046 111 I CA -0.238 61.080 61.300 0.030 0.000 1.324 111 I CB 0.615 38.604 38.000 -0.019 0.000 1.409 111 I HN 0.499 nan 8.210 nan 0.000 0.494 112 K N 7.345 127.746 120.400 0.002 0.000 2.382 112 K HA 0.330 4.650 4.320 -0.000 0.000 0.275 112 K C 0.157 176.593 176.600 -0.274 0.000 1.009 112 K CA -0.204 56.052 56.287 -0.052 0.000 0.970 112 K CB 0.933 33.462 32.500 0.049 0.000 0.934 112 K HN 0.649 nan 8.250 nan 0.000 0.479 113 R N 0.033 120.170 120.500 -0.605 0.000 2.795 113 R HA 0.619 4.959 4.340 -0.000 0.000 0.268 113 R C -1.228 174.869 176.300 -0.337 0.000 1.041 113 R CA -1.093 54.722 56.100 -0.475 0.000 0.927 113 R CB 0.807 30.773 30.300 -0.556 0.000 1.235 113 R HN 0.490 nan 8.270 nan 0.000 0.463 114 A N 0.981 123.716 122.820 -0.143 0.000 2.466 114 A HA 0.169 4.489 4.320 -0.000 0.000 0.238 114 A C -0.501 177.151 177.584 0.115 0.000 1.074 114 A CA -0.102 51.937 52.037 0.003 0.000 0.774 114 A CB -0.139 18.868 19.000 0.012 0.000 1.015 114 A HN 0.677 nan 8.150 nan 0.000 0.498 115 D N 0.256 120.791 120.400 0.224 0.000 2.423 115 D HA 0.466 5.106 4.640 -0.000 0.000 0.238 115 D C 0.130 176.585 176.300 0.259 0.000 1.142 115 D CA 1.407 55.612 54.000 0.342 0.000 0.884 115 D CB 1.068 42.033 40.800 0.276 0.000 1.199 115 D HN 0.780 nan 8.370 nan 0.000 0.438 116 A N 0.641 123.645 122.820 0.306 0.000 2.520 116 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 116 A C -0.745 176.914 177.584 0.124 0.000 1.051 116 A CA -0.679 51.473 52.037 0.192 0.000 0.690 116 A CB 1.559 20.659 19.000 0.167 0.000 1.281 116 A HN 0.534 nan 8.150 nan 0.000 0.402 117 A N 3.099 125.955 122.820 0.059 0.000 2.340 117 A HA 0.799 5.119 4.320 -0.000 0.000 0.268 117 A C -2.248 175.317 177.584 -0.032 0.000 1.100 117 A CA -1.455 50.551 52.037 -0.051 0.000 0.803 117 A CB -0.143 18.863 19.000 0.009 0.000 1.043 117 A HN 0.619 nan 8.150 nan 0.000 0.488 118 P HA 0.226 nan 4.420 nan 0.000 0.276 118 P C -0.552 176.751 177.300 0.006 0.000 1.244 118 P CA -0.012 63.081 63.100 -0.011 0.000 0.801 118 P CB 0.775 32.316 31.700 -0.265 0.000 1.006 119 T N 1.531 116.125 114.554 0.066 0.000 2.753 119 T HA 0.301 4.651 4.350 -0.000 0.000 0.297 119 T C 0.071 174.810 174.700 0.064 0.000 0.981 119 T CA -0.312 61.820 62.100 0.054 0.000 0.956 119 T CB 0.147 69.057 68.868 0.070 0.000 0.936 119 T HN 0.084 nan 8.240 nan 0.000 0.463 120 V N 4.175 124.101 119.914 0.020 0.000 2.481 120 V HA 0.689 4.809 4.120 -0.000 0.000 0.286 120 V C 0.209 176.309 176.094 0.011 0.000 1.042 120 V CA -0.776 61.531 62.300 0.011 0.000 0.928 120 V CB 1.425 33.208 31.823 -0.066 0.000 0.986 120 V HN 1.002 nan 8.190 nan 0.000 0.462 121 S N 4.884 120.614 115.700 0.051 0.000 2.619 121 S HA 0.719 5.189 4.470 -0.000 0.000 0.280 121 S C -0.956 173.512 174.600 -0.220 0.000 1.150 121 S CA -0.593 57.558 58.200 -0.081 0.000 0.978 121 S CB 1.653 64.902 63.200 0.082 0.000 1.041 121 S HN 0.671 nan 8.310 nan 0.000 0.485 122 I N 2.707 123.024 120.570 -0.421 0.000 2.577 122 I HA 0.744 4.914 4.170 -0.000 0.000 0.305 122 I C -1.742 173.961 176.117 -0.690 0.000 0.986 122 I CA -1.319 59.816 61.300 -0.275 0.000 1.189 122 I CB 1.041 39.050 38.000 0.016 0.000 1.355 122 I HN 0.754 nan 8.210 nan 0.000 0.476 123 F N 6.027 125.940 119.950 -0.062 0.000 2.617 123 F HA 0.478 5.005 4.527 -0.000 0.000 0.325 123 F C -2.373 173.234 175.800 -0.322 0.000 1.179 123 F CA -1.895 55.984 58.000 -0.201 0.000 0.965 123 F CB 1.321 40.234 39.000 -0.145 0.000 1.232 123 F HN 0.250 nan 8.300 nan 0.000 0.461 124 P HA 0.225 nan 4.420 nan 0.000 0.272 124 P C -2.555 174.603 177.300 -0.237 0.000 1.240 124 P CA -1.169 61.587 63.100 -0.574 0.000 0.791 124 P CB 0.165 31.361 31.700 -0.841 0.000 0.978 125 P HA 0.022 nan 4.420 nan 0.000 0.266 125 P C -0.181 177.038 177.300 -0.134 0.000 1.195 125 P CA 0.182 63.138 63.100 -0.241 0.000 0.768 125 P CB 0.115 31.562 31.700 -0.423 0.000 0.838 126 S N 0.745 116.385 115.700 -0.100 0.000 2.579 126 S HA 0.054 4.524 4.470 -0.000 0.000 0.275 126 S C 1.515 176.089 174.600 -0.042 0.000 1.345 126 S CA 0.179 58.344 58.200 -0.058 0.000 1.031 126 S CB 0.450 63.620 63.200 -0.050 0.000 0.892 126 S HN 0.522 nan 8.310 nan 0.000 0.529 127 S N 1.461 117.150 115.700 -0.019 0.000 2.382 127 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 127 S C 1.333 175.928 174.600 -0.009 0.000 1.027 127 S CA 1.225 59.424 58.200 -0.003 0.000 0.991 127 S CB -0.819 62.385 63.200 0.007 0.000 0.823 127 S HN 0.807 nan 8.310 nan 0.000 0.469 128 E N 1.381 121.572 120.200 -0.016 0.000 2.118 128 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 128 E C 2.235 178.821 176.600 -0.024 0.000 0.992 128 E CA 1.480 57.870 56.400 -0.017 0.000 0.804 128 E CB -0.329 29.360 29.700 -0.019 0.000 0.741 128 E HN 0.805 nan 8.360 nan 0.000 0.458 129 Q N -0.020 119.757 119.800 -0.038 0.000 2.123 129 Q HA -0.118 4.221 4.340 -0.000 0.000 0.199 129 Q C 1.793 177.767 176.000 -0.043 0.000 0.966 129 Q CA 0.683 56.457 55.803 -0.049 0.000 0.845 129 Q CB 0.129 28.820 28.738 -0.078 0.000 0.907 129 Q HN 0.215 nan 8.270 nan 0.000 0.439 130 L N 0.414 121.616 121.223 -0.035 0.000 2.046 130 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 130 L C 2.313 179.187 176.870 0.006 0.000 1.077 130 L CA 1.798 56.634 54.840 -0.007 0.000 0.747 130 L CB -1.600 40.476 42.059 0.028 0.000 0.896 130 L HN 0.297 nan 8.230 nan 0.000 0.432 131 T N -0.115 114.441 114.554 0.003 0.000 2.737 131 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 131 T C 1.906 176.606 174.700 0.000 0.000 1.040 131 T CA 1.716 63.819 62.100 0.005 0.000 1.142 131 T CB -0.152 68.717 68.868 0.002 0.000 0.861 131 T HN 0.525 nan 8.240 nan 0.000 0.456 132 S N 0.102 115.798 115.700 -0.007 0.000 2.603 132 S HA 0.313 4.783 4.470 -0.000 0.000 0.220 132 S C 1.717 176.312 174.600 -0.008 0.000 0.967 132 S CA 0.747 58.942 58.200 -0.009 0.000 0.920 132 S CB -0.241 62.950 63.200 -0.015 0.000 0.773 132 S HN 0.750 nan 8.310 nan 0.000 0.529 133 G N -0.492 108.306 108.800 -0.004 0.000 2.157 133 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.239 133 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.239 133 G C 0.285 175.180 174.900 -0.008 0.000 0.982 133 G CA -0.227 44.874 45.100 0.001 0.000 0.650 133 G HN 1.167 nan 8.290 nan 0.000 0.527 134 G N -1.017 107.766 108.800 -0.028 0.000 2.473 134 G HA2 0.888 4.847 3.960 -0.000 0.000 0.321 134 G HA3 0.888 4.847 3.960 -0.000 0.000 0.321 134 G C -0.423 174.417 174.900 -0.101 0.000 1.200 134 G CA -0.130 44.939 45.100 -0.052 0.000 0.963 134 G HN 1.671 nan 8.290 nan 0.000 0.483 135 A N 0.698 123.427 122.820 -0.151 0.000 2.599 135 A HA 0.684 5.004 4.320 -0.000 0.000 0.281 135 A C -0.333 177.055 177.584 -0.326 0.000 1.137 135 A CA -0.462 51.384 52.037 -0.318 0.000 0.767 135 A CB 0.951 19.687 19.000 -0.439 0.000 1.266 135 A HN 0.722 nan 8.150 nan 0.000 0.420 136 S N 1.006 116.532 115.700 -0.290 0.000 2.437 136 S HA 0.556 5.026 4.470 -0.000 0.000 0.305 136 S C -0.130 174.318 174.600 -0.254 0.000 1.109 136 S CA -0.538 57.515 58.200 -0.244 0.000 1.099 136 S CB 1.531 64.632 63.200 -0.165 0.000 1.004 136 S HN 0.621 nan 8.310 nan 0.000 0.475 137 V N 4.069 123.831 119.914 -0.253 0.000 2.350 137 V HA 0.360 4.479 4.120 -0.000 0.000 0.276 137 V C -0.039 176.056 176.094 0.002 0.000 1.028 137 V CA -0.663 61.573 62.300 -0.108 0.000 0.860 137 V CB 0.976 32.753 31.823 -0.077 0.000 0.990 137 V HN 0.676 nan 8.190 nan 0.000 0.453 138 V N 3.960 123.912 119.914 0.063 0.000 2.539 138 V HA 0.457 4.577 4.120 -0.000 0.000 0.292 138 V C 0.022 176.177 176.094 0.102 0.000 1.045 138 V CA -0.422 61.878 62.300 0.001 0.000 0.945 138 V CB 1.726 33.394 31.823 -0.257 0.000 0.993 138 V HN 0.994 nan 8.190 nan 0.000 0.464 139 c N 5.949 124.550 118.600 0.002 0.000 2.397 139 c HA 0.739 5.309 4.570 -0.000 0.000 0.325 139 c C -0.953 173.047 174.090 -0.149 0.000 1.201 139 c CA -0.665 55.648 56.329 -0.028 0.000 1.377 139 c CB -0.000 42.502 42.510 -0.012 0.000 2.038 139 c HN 0.672 nan 8.230 nan 0.000 0.457 140 F N 5.581 125.650 119.950 0.198 0.000 2.443 140 F HA 0.743 5.270 4.527 -0.000 0.000 0.335 140 F C -0.133 175.703 175.800 0.060 0.000 1.104 140 F CA -1.061 57.018 58.000 0.132 0.000 1.013 140 F CB 1.492 40.604 39.000 0.186 0.000 1.136 140 F HN 0.258 nan 8.300 nan 0.000 0.470 141 L N 4.673 126.045 121.223 0.248 0.000 2.388 141 L HA 0.424 4.764 4.340 -0.000 0.000 0.267 141 L C -0.693 176.365 176.870 0.313 0.000 0.995 141 L CA -0.429 54.479 54.840 0.114 0.000 0.864 141 L CB 0.706 42.684 42.059 -0.133 0.000 1.216 141 L HN 0.437 nan 8.230 nan 0.000 0.430 142 N N 1.909 120.775 118.700 0.276 0.000 2.384 142 N HA 0.386 5.126 4.740 -0.000 0.000 0.301 142 N C -0.319 175.353 175.510 0.270 0.000 1.133 142 N CA -0.874 52.336 53.050 0.266 0.000 0.853 142 N CB 1.309 39.870 38.487 0.124 0.000 1.241 142 N HN 0.386 nan 8.380 nan 0.000 0.502 143 N N -0.337 118.458 118.700 0.158 0.000 2.671 143 N HA -0.209 4.531 4.740 -0.000 0.000 0.261 143 N C -1.312 174.296 175.510 0.164 0.000 1.053 143 N CA 0.706 53.806 53.050 0.082 0.000 0.732 143 N CB -1.506 37.017 38.487 0.059 0.000 0.887 143 N HN 0.474 nan 8.380 nan 0.000 0.546 144 F N -1.999 118.009 119.950 0.096 0.000 2.618 144 F HA 0.865 5.392 4.527 -0.000 0.000 0.332 144 F C -0.375 175.589 175.800 0.273 0.000 1.061 144 F CA -1.526 56.509 58.000 0.060 0.000 0.974 144 F CB 1.359 40.261 39.000 -0.163 0.000 1.310 144 F HN 0.017 nan 8.300 nan 0.000 0.491 145 Y N 1.525 122.020 120.300 0.326 0.000 2.474 145 Y HA 0.468 5.018 4.550 -0.000 0.000 0.326 145 Y C -2.971 173.235 175.900 0.510 0.000 1.160 145 Y CA -2.135 56.185 58.100 0.367 0.000 1.056 145 Y CB 2.380 40.960 38.460 0.201 0.000 1.330 145 Y HN 0.524 nan 8.280 nan 0.000 0.447 146 P HA 0.097 nan 4.420 nan 0.000 0.275 146 P C -0.200 177.101 177.300 0.002 0.000 1.266 146 P CA -0.101 62.593 63.100 -0.677 0.000 0.793 146 P CB 1.093 32.482 31.700 -0.518 0.000 1.074 147 K N -0.269 119.992 120.400 -0.233 0.000 2.103 147 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 147 K C 0.111 176.884 176.600 0.288 0.000 1.048 147 K CA 1.143 57.322 56.287 -0.180 0.000 0.930 147 K CB -0.711 31.186 32.500 -1.004 0.000 0.716 147 K HN 0.329 nan 8.250 nan 0.000 0.444 148 D N 1.613 122.058 120.400 0.076 0.000 2.458 148 D HA 0.145 4.785 4.640 -0.000 0.000 0.243 148 D C -0.302 176.158 176.300 0.266 0.000 1.146 148 D CA 0.558 54.633 54.000 0.125 0.000 0.877 148 D CB 1.078 41.862 40.800 -0.026 0.000 1.176 148 D HN 0.255 nan 8.370 nan 0.000 0.461 149 I N 1.709 122.496 120.570 0.361 0.000 2.913 149 I HA 0.153 4.323 4.170 -0.000 0.000 0.302 149 I C -1.329 174.874 176.117 0.143 0.000 1.246 149 I CA -0.826 60.596 61.300 0.204 0.000 1.010 149 I CB 2.517 40.521 38.000 0.007 0.000 1.259 149 I HN 0.126 nan 8.210 nan 0.000 0.434 150 N N 5.882 124.606 118.700 0.041 0.000 2.425 150 N HA 0.415 5.155 4.740 -0.000 0.000 0.268 150 N C -1.789 173.700 175.510 -0.035 0.000 0.991 150 N CA -0.170 52.893 53.050 0.021 0.000 0.931 150 N CB 1.699 40.188 38.487 0.004 0.000 1.130 150 N HN 0.345 nan 8.380 nan 0.000 0.493 151 V N 4.527 124.429 119.914 -0.020 0.000 2.357 151 V HA 0.346 4.465 4.120 -0.000 0.000 0.281 151 V C -0.242 175.830 176.094 -0.038 0.000 1.015 151 V CA -0.763 61.486 62.300 -0.085 0.000 0.827 151 V CB 0.983 32.752 31.823 -0.089 0.000 1.018 151 V HN 0.515 nan 8.190 nan 0.000 0.432 152 K N 3.712 124.056 120.400 -0.093 0.000 2.244 152 K HA 0.516 4.835 4.320 -0.000 0.000 0.260 152 K C -1.269 175.287 176.600 -0.074 0.000 0.951 152 K CA -0.493 55.788 56.287 -0.010 0.000 0.826 152 K CB 2.178 34.676 32.500 -0.004 0.000 1.108 152 K HN 0.491 nan 8.250 nan 0.000 0.433 153 W N 1.967 123.263 121.300 -0.006 0.000 2.448 153 W HA 0.372 5.032 4.660 -0.000 0.000 0.339 153 W C -0.050 176.456 176.519 -0.022 0.000 1.124 153 W CA -0.376 56.968 57.345 -0.003 0.000 1.262 153 W CB 1.173 30.645 29.460 0.020 0.000 1.251 153 W HN 0.212 nan 8.180 nan 0.000 0.597 154 K N 3.122 123.659 120.400 0.228 0.000 2.535 154 K HA 0.495 4.814 4.320 -0.000 0.000 0.250 154 K C -1.226 175.380 176.600 0.010 0.000 0.948 154 K CA -0.701 55.627 56.287 0.069 0.000 0.796 154 K CB 1.996 34.488 32.500 -0.012 0.000 1.216 154 K HN 0.315 nan 8.250 nan 0.000 0.432 155 I N 2.975 123.481 120.570 -0.107 0.000 2.355 155 I HA 0.116 4.285 4.170 -0.000 0.000 0.288 155 I C -0.368 175.512 176.117 -0.396 0.000 0.999 155 I CA -0.400 60.699 61.300 -0.335 0.000 1.163 155 I CB 1.459 39.242 38.000 -0.361 0.000 1.316 155 I HN 0.697 nan 8.210 nan 0.000 0.454 156 D N 5.479 125.638 120.400 -0.400 0.000 2.792 156 D HA -0.215 4.424 4.640 -0.000 0.000 0.231 156 D C 1.145 177.329 176.300 -0.193 0.000 1.160 156 D CA 1.685 55.516 54.000 -0.283 0.000 0.697 156 D CB -0.829 39.796 40.800 -0.291 0.000 1.070 156 D HN 1.141 nan 8.370 nan 0.000 0.426 157 G N -1.772 106.931 108.800 -0.161 0.000 2.241 157 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.244 157 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.244 157 G C 0.396 175.242 174.900 -0.089 0.000 0.998 157 G CA 0.370 45.406 45.100 -0.107 0.000 0.621 157 G HN 0.541 nan 8.290 nan 0.000 0.519 158 S N 0.904 116.536 115.700 -0.114 0.000 2.457 158 S HA 0.493 4.962 4.470 -0.000 0.000 0.289 158 S C 0.147 174.719 174.600 -0.046 0.000 1.163 158 S CA -0.392 57.760 58.200 -0.081 0.000 1.078 158 S CB 1.860 64.999 63.200 -0.102 0.000 0.987 158 S HN 0.522 nan 8.310 nan 0.000 0.482 159 E N 1.768 121.960 120.200 -0.013 0.000 2.452 159 E HA 0.006 4.356 4.350 -0.000 0.000 0.261 159 E C -0.068 176.556 176.600 0.039 0.000 0.987 159 E CA -0.102 56.315 56.400 0.028 0.000 0.926 159 E CB 0.449 30.165 29.700 0.027 0.000 0.934 159 E HN 0.306 nan 8.360 nan 0.000 0.452 160 R N 3.070 123.625 120.500 0.092 0.000 2.272 160 R HA 0.084 4.424 4.340 -0.000 0.000 0.323 160 R C -0.664 175.688 176.300 0.087 0.000 1.002 160 R CA -0.220 55.923 56.100 0.072 0.000 0.900 160 R CB 0.526 30.870 30.300 0.073 0.000 1.151 160 R HN 0.539 nan 8.270 nan 0.000 0.507 161 Q N 3.198 123.031 119.800 0.057 0.000 2.465 161 Q HA 0.252 4.592 4.340 -0.000 0.000 0.361 161 Q C -1.148 174.873 176.000 0.036 0.000 0.957 161 Q CA -0.550 55.289 55.803 0.060 0.000 1.065 161 Q CB -0.285 28.486 28.738 0.054 0.000 1.274 161 Q HN 0.708 nan 8.270 nan 0.000 0.421 162 N N -2.047 116.661 118.700 0.014 0.000 2.647 162 N HA 0.413 5.153 4.740 -0.000 0.000 0.259 162 N C 0.032 175.521 175.510 -0.036 0.000 1.098 162 N CA -0.588 52.462 53.050 -0.001 0.000 0.984 162 N CB 1.276 39.766 38.487 0.005 0.000 1.683 162 N HN 0.170 nan 8.380 nan 0.000 0.501 163 G N -0.156 108.620 108.800 -0.039 0.000 2.176 163 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.253 163 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.253 163 G C -0.363 174.465 174.900 -0.120 0.000 0.979 163 G CA 0.261 45.318 45.100 -0.070 0.000 0.641 163 G HN 0.644 nan 8.290 nan 0.000 0.530 164 V N 1.841 121.693 119.914 -0.103 0.000 2.333 164 V HA 0.678 4.798 4.120 -0.000 0.000 0.274 164 V C 0.294 176.385 176.094 -0.006 0.000 1.028 164 V CA -0.677 61.551 62.300 -0.121 0.000 0.851 164 V CB 1.238 33.001 31.823 -0.100 0.000 1.000 164 V HN 0.261 nan 8.190 nan 0.000 0.456 165 L N 5.115 126.336 121.223 -0.003 0.000 2.352 165 L HA 0.584 4.924 4.340 -0.000 0.000 0.269 165 L C 0.214 177.131 176.870 0.078 0.000 1.034 165 L CA 0.003 54.871 54.840 0.046 0.000 0.806 165 L CB 1.256 43.333 42.059 0.029 0.000 1.244 165 L HN 0.614 nan 8.230 nan 0.000 0.447 166 N N -0.660 118.109 118.700 0.115 0.000 2.405 166 N HA 0.769 5.509 4.740 -0.000 0.000 0.285 166 N C -1.490 174.111 175.510 0.151 0.000 1.262 166 N CA -0.703 52.409 53.050 0.103 0.000 0.773 166 N CB 2.147 40.736 38.487 0.169 0.000 1.490 166 N HN 0.480 nan 8.380 nan 0.000 0.486 167 S N 0.319 116.053 115.700 0.057 0.000 2.548 167 S HA 0.521 4.991 4.470 -0.000 0.000 0.278 167 S C -2.296 172.369 174.600 0.108 0.000 1.150 167 S CA -0.650 57.678 58.200 0.213 0.000 0.907 167 S CB 0.422 63.715 63.200 0.154 0.000 1.108 167 S HN 0.507 nan 8.310 nan 0.000 0.459 168 W N 2.489 123.865 121.300 0.127 0.000 2.785 168 W HA 0.552 5.212 4.660 -0.000 0.000 0.333 168 W C 0.519 177.114 176.519 0.128 0.000 1.062 168 W CA -0.743 56.689 57.345 0.144 0.000 1.233 168 W CB 0.747 30.280 29.460 0.123 0.000 1.413 168 W HN 0.695 nan 8.180 nan 0.000 0.489 169 T N -1.431 113.327 114.554 0.339 0.000 2.828 169 T HA 0.284 4.634 4.350 -0.000 0.000 0.290 169 T C 0.063 174.932 174.700 0.283 0.000 1.019 169 T CA -0.655 61.582 62.100 0.228 0.000 1.031 169 T CB 1.158 70.106 68.868 0.133 0.000 1.001 169 T HN 0.307 nan 8.240 nan 0.000 0.531 170 D N 0.375 120.888 120.400 0.189 0.000 2.383 170 D HA 0.107 4.747 4.640 -0.000 0.000 0.248 170 D C 0.378 176.724 176.300 0.077 0.000 1.170 170 D CA -0.293 53.825 54.000 0.196 0.000 0.977 170 D CB 0.589 41.457 40.800 0.114 0.000 1.120 170 D HN 0.701 nan 8.370 nan 0.000 0.481 171 Q N 1.144 120.912 119.800 -0.053 0.000 2.262 171 Q HA -0.092 4.248 4.340 -0.000 0.000 0.298 171 Q C -0.086 175.768 176.000 -0.243 0.000 1.083 171 Q CA 0.236 55.754 55.803 -0.476 0.000 0.962 171 Q CB 0.410 28.908 28.738 -0.400 0.000 1.104 171 Q HN 0.270 nan 8.270 nan 0.000 0.376 172 D N 1.976 122.219 120.400 -0.261 0.000 2.525 172 D HA -0.086 4.554 4.640 -0.000 0.000 0.235 172 D C 0.538 176.772 176.300 -0.110 0.000 1.137 172 D CA 0.649 54.563 54.000 -0.143 0.000 0.868 172 D CB 0.883 41.604 40.800 -0.132 0.000 1.180 172 D HN 0.764 nan 8.370 nan 0.000 0.465 173 S N 3.258 118.917 115.700 -0.068 0.000 2.461 173 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 173 S C 1.365 175.937 174.600 -0.046 0.000 1.005 173 S CA 0.537 58.709 58.200 -0.047 0.000 0.942 173 S CB 0.253 63.436 63.200 -0.029 0.000 0.776 173 S HN 0.489 nan 8.310 nan 0.000 0.514 174 K N 1.624 121.993 120.400 -0.052 0.000 2.108 174 K HA 0.066 4.386 4.320 -0.000 0.000 0.204 174 K C 1.320 177.887 176.600 -0.056 0.000 1.036 174 K CA 1.180 57.440 56.287 -0.045 0.000 0.965 174 K CB -0.197 32.280 32.500 -0.038 0.000 0.804 174 K HN 0.494 nan 8.250 nan 0.000 0.454 175 D N -0.700 119.658 120.400 -0.069 0.000 2.398 175 D HA 0.087 4.727 4.640 -0.000 0.000 0.210 175 D C -0.100 176.129 176.300 -0.118 0.000 1.094 175 D CA -0.022 53.931 54.000 -0.078 0.000 0.839 175 D CB 0.641 41.406 40.800 -0.059 0.000 0.963 175 D HN -0.024 nan 8.370 nan 0.000 0.506 176 S N -1.085 114.530 115.700 -0.142 0.000 3.228 176 S HA -0.181 4.289 4.470 -0.000 0.000 0.282 176 S C 0.613 175.059 174.600 -0.256 0.000 1.286 176 S CA 1.046 59.124 58.200 -0.203 0.000 1.066 176 S CB -2.580 60.496 63.200 -0.206 0.000 1.277 176 S HN 0.843 nan 8.310 nan 0.000 0.661 177 T N -1.121 113.308 114.554 -0.207 0.000 2.862 177 T HA 0.709 5.059 4.350 -0.000 0.000 0.276 177 T C -0.282 174.195 174.700 -0.371 0.000 0.974 177 T CA -0.482 61.519 62.100 -0.166 0.000 0.966 177 T CB 0.822 69.649 68.868 -0.069 0.000 1.072 177 T HN 0.152 nan 8.240 nan 0.000 0.538 178 Y N -0.598 119.550 120.300 -0.254 0.000 2.487 178 Y HA 0.640 5.190 4.550 -0.000 0.000 0.337 178 Y C 0.523 176.046 175.900 -0.629 0.000 1.076 178 Y CA -0.755 57.104 58.100 -0.401 0.000 1.115 178 Y CB 2.543 40.717 38.460 -0.477 0.000 1.235 178 Y HN 0.754 nan 8.280 nan 0.000 0.468 179 S N 3.299 118.967 115.700 -0.053 0.000 2.570 179 S HA 0.741 5.210 4.470 -0.000 0.000 0.286 179 S C -1.244 173.499 174.600 0.238 0.000 1.099 179 S CA -0.868 57.396 58.200 0.107 0.000 0.913 179 S CB 1.613 64.857 63.200 0.074 0.000 1.085 179 S HN 0.661 nan 8.310 nan 0.000 0.480 180 M N 2.404 122.171 119.600 0.278 0.000 2.484 180 M HA 0.617 5.097 4.480 -0.000 0.000 0.289 180 M C -1.543 174.796 176.300 0.065 0.000 1.206 180 M CA -0.420 54.872 55.300 -0.012 0.000 0.892 180 M CB 1.994 34.337 32.600 -0.428 0.000 1.712 180 M HN 0.664 nan 8.290 nan 0.000 0.462 181 S N 2.179 117.892 115.700 0.023 0.000 2.500 181 S HA 0.751 5.221 4.470 -0.000 0.000 0.301 181 S C -0.970 173.643 174.600 0.022 0.000 1.092 181 S CA -0.648 57.651 58.200 0.165 0.000 1.030 181 S CB 1.897 65.288 63.200 0.319 0.000 1.031 181 S HN 0.741 nan 8.310 nan 0.000 0.483 182 S N 1.695 117.428 115.700 0.056 0.000 2.561 182 S HA 0.686 5.155 4.470 -0.000 0.000 0.303 182 S C -1.086 173.620 174.600 0.176 0.000 1.110 182 S CA -0.421 57.866 58.200 0.145 0.000 1.034 182 S CB 1.166 64.535 63.200 0.281 0.000 1.010 182 S HN 0.810 nan 8.310 nan 0.000 0.482 183 T N 5.260 119.850 114.554 0.061 0.000 2.833 183 T HA 0.391 4.740 4.350 -0.000 0.000 0.297 183 T C -0.878 173.689 174.700 -0.220 0.000 1.015 183 T CA -0.391 61.672 62.100 -0.062 0.000 0.963 183 T CB 0.907 69.741 68.868 -0.058 0.000 0.955 183 T HN 0.557 nan 8.240 nan 0.000 0.449 184 L N 4.333 125.274 121.223 -0.471 0.000 2.260 184 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 184 L C -0.139 176.520 176.870 -0.352 0.000 1.057 184 L CA 0.379 54.860 54.840 -0.597 0.000 0.811 184 L CB 0.651 42.034 42.059 -1.128 0.000 1.184 184 L HN 0.525 nan 8.230 nan 0.000 0.429 185 T N 6.381 120.796 114.554 -0.232 0.000 2.859 185 T HA 0.770 5.119 4.350 -0.000 0.000 0.281 185 T C -0.395 174.235 174.700 -0.117 0.000 1.005 185 T CA -0.352 61.650 62.100 -0.163 0.000 1.025 185 T CB 1.125 69.926 68.868 -0.113 0.000 0.977 185 T HN 0.527 nan 8.240 nan 0.000 0.458 186 L N 1.149 122.313 121.223 -0.099 0.000 2.630 186 L HA 0.584 4.924 4.340 -0.000 0.000 0.258 186 L C 0.330 177.188 176.870 -0.020 0.000 1.072 186 L CA -1.361 53.460 54.840 -0.031 0.000 0.885 186 L CB 2.280 44.360 42.059 0.034 0.000 1.502 186 L HN 0.689 nan 8.230 nan 0.000 0.406 187 T N -3.243 111.326 114.554 0.026 0.000 2.874 187 T HA 0.209 4.559 4.350 -0.000 0.000 0.281 187 T C 0.760 175.507 174.700 0.078 0.000 0.994 187 T CA -0.525 61.593 62.100 0.031 0.000 1.015 187 T CB 1.720 70.608 68.868 0.032 0.000 1.028 187 T HN 0.736 nan 8.240 nan 0.000 0.523 188 K N 0.648 121.090 120.400 0.071 0.000 2.032 188 K HA -0.213 4.106 4.320 -0.000 0.000 0.209 188 K C 1.369 178.059 176.600 0.149 0.000 1.048 188 K CA 2.111 58.476 56.287 0.130 0.000 0.927 188 K CB -0.427 32.124 32.500 0.085 0.000 0.712 188 K HN 0.661 nan 8.250 nan 0.000 0.441 189 D N 0.931 121.381 120.400 0.084 0.000 2.108 189 D HA -0.205 4.435 4.640 -0.000 0.000 0.190 189 D C 1.963 178.299 176.300 0.060 0.000 0.995 189 D CA 1.096 55.129 54.000 0.054 0.000 0.834 189 D CB -0.442 40.376 40.800 0.031 0.000 0.967 189 D HN 0.272 nan 8.370 nan 0.000 0.446 190 E N -0.028 120.220 120.200 0.080 0.000 2.049 190 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 190 E C 2.188 178.891 176.600 0.172 0.000 1.007 190 E CA 0.840 57.299 56.400 0.099 0.000 0.809 190 E CB -0.529 29.236 29.700 0.108 0.000 0.749 190 E HN 0.398 nan 8.360 nan 0.000 0.450 191 Y N 1.775 122.126 120.300 0.084 0.000 2.151 191 Y HA -0.195 4.354 4.550 -0.000 0.000 0.284 191 Y C 1.818 177.829 175.900 0.185 0.000 1.166 191 Y CA 2.106 60.292 58.100 0.144 0.000 1.163 191 Y CB -0.192 38.292 38.460 0.040 0.000 0.974 191 Y HN 0.093 nan 8.280 nan 0.000 0.511 192 E N -0.400 119.771 120.200 -0.049 0.000 2.482 192 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 192 E C 1.781 178.285 176.600 -0.160 0.000 1.047 192 E CA 0.084 56.386 56.400 -0.163 0.000 0.869 192 E CB -0.051 29.617 29.700 -0.053 0.000 0.836 192 E HN 0.459 nan 8.360 nan 0.000 0.520 193 R N 0.445 120.828 120.500 -0.194 0.000 2.313 193 R HA 0.051 4.391 4.340 -0.000 0.000 0.199 193 R C 0.026 175.914 176.300 -0.686 0.000 0.958 193 R CA 0.488 56.354 56.100 -0.390 0.000 1.047 193 R CB 0.180 30.219 30.300 -0.435 0.000 0.955 193 R HN 0.148 nan 8.270 nan 0.000 0.481 194 H N -1.735 117.277 119.070 -0.098 0.000 3.012 194 H HA 0.244 4.800 4.556 -0.000 0.000 0.367 194 H C -0.022 175.177 175.328 -0.215 0.000 1.211 194 H CA -0.822 55.116 56.048 -0.184 0.000 1.139 194 H CB 1.583 31.177 29.762 -0.280 0.000 1.838 194 H HN -0.098 nan 8.280 nan 0.000 0.550 195 N N -0.245 118.389 118.700 -0.109 0.000 2.317 195 N HA -0.026 4.714 4.740 -0.000 0.000 0.199 195 N C 0.212 175.607 175.510 -0.191 0.000 1.145 195 N CA 0.132 53.127 53.050 -0.092 0.000 0.882 195 N CB 1.134 39.594 38.487 -0.045 0.000 1.113 195 N HN 0.214 nan 8.380 nan 0.000 0.486 196 S N 0.659 116.132 115.700 -0.378 0.000 2.420 196 S HA 0.446 4.915 4.470 -0.000 0.000 0.313 196 S C -1.443 172.758 174.600 -0.665 0.000 1.079 196 S CA -0.430 57.533 58.200 -0.395 0.000 1.104 196 S CB -0.081 62.970 63.200 -0.249 0.000 0.969 196 S HN 0.057 nan 8.310 nan 0.000 0.471 197 Y N 2.538 122.605 120.300 -0.389 0.000 2.341 197 Y HA 0.460 5.010 4.550 -0.000 0.000 0.338 197 Y C 0.619 176.392 175.900 -0.212 0.000 0.965 197 Y CA -0.650 57.265 58.100 -0.308 0.000 1.108 197 Y CB 2.223 40.359 38.460 -0.539 0.000 1.180 197 Y HN 0.422 nan 8.280 nan 0.000 0.458 198 T N 2.290 116.897 114.554 0.088 0.000 2.876 198 T HA 0.319 4.669 4.350 -0.000 0.000 0.289 198 T C -1.357 173.200 174.700 -0.238 0.000 1.014 198 T CA -0.582 61.492 62.100 -0.044 0.000 0.986 198 T CB 1.302 70.123 68.868 -0.078 0.000 1.021 198 T HN 0.721 nan 8.240 nan 0.000 0.458 199 c N 3.821 122.152 118.600 -0.449 0.000 2.294 199 c HA 0.570 5.139 4.570 -0.000 0.000 0.319 199 c C 0.018 173.825 174.090 -0.472 0.000 1.164 199 c CA -0.516 55.300 56.329 -0.855 0.000 1.497 199 c CB -1.117 40.880 42.510 -0.855 0.000 2.061 199 c HN 0.996 nan 8.230 nan 0.000 0.438 200 E N 3.802 123.757 120.200 -0.409 0.000 2.151 200 E HA 0.702 5.052 4.350 -0.000 0.000 0.275 200 E C -0.760 175.710 176.600 -0.217 0.000 0.936 200 E CA -0.245 56.011 56.400 -0.239 0.000 0.777 200 E CB 1.525 31.130 29.700 -0.159 0.000 1.108 200 E HN 0.859 nan 8.360 nan 0.000 0.401 201 A N 3.522 126.239 122.820 -0.171 0.000 2.374 201 A HA 0.462 4.781 4.320 -0.000 0.000 0.305 201 A C -0.752 176.780 177.584 -0.086 0.000 1.053 201 A CA -0.618 51.333 52.037 -0.144 0.000 0.726 201 A CB 2.072 20.958 19.000 -0.191 0.000 1.229 201 A HN 0.478 nan 8.150 nan 0.000 0.431 202 T N 1.220 115.743 114.554 -0.052 0.000 2.770 202 T HA 0.551 4.900 4.350 -0.000 0.000 0.283 202 T C -0.919 173.795 174.700 0.022 0.000 0.988 202 T CA -0.132 61.959 62.100 -0.015 0.000 0.957 202 T CB 0.070 68.926 68.868 -0.020 0.000 0.930 202 T HN 0.789 nan 8.240 nan 0.000 0.443 203 H N 2.711 121.742 119.070 -0.064 0.000 2.621 203 H HA 0.451 5.007 4.556 -0.000 0.000 0.360 203 H C 1.212 176.536 175.328 -0.007 0.000 1.163 203 H CA -0.827 55.193 56.048 -0.047 0.000 1.194 203 H CB 1.593 31.313 29.762 -0.069 0.000 1.649 203 H HN 0.591 nan 8.280 nan 0.000 0.532 204 K N 0.451 120.568 120.400 -0.472 0.000 2.286 204 K HA -0.149 4.171 4.320 -0.000 0.000 0.203 204 K C 1.153 177.732 176.600 -0.035 0.000 1.045 204 K CA 2.131 58.277 56.287 -0.235 0.000 0.935 204 K CB -0.522 31.806 32.500 -0.287 0.000 0.737 204 K HN 0.603 nan 8.250 nan 0.000 0.460 205 T N -2.975 111.674 114.554 0.158 0.000 3.163 205 T HA 0.040 4.390 4.350 -0.000 0.000 0.260 205 T C 0.474 175.248 174.700 0.122 0.000 1.156 205 T CA 0.180 62.406 62.100 0.210 0.000 1.072 205 T CB -0.154 68.909 68.868 0.324 0.000 0.937 205 T HN 0.214 nan 8.240 nan 0.000 0.528 206 S N 0.012 115.766 115.700 0.089 0.000 2.548 206 S HA 0.406 4.876 4.470 -0.000 0.000 0.278 206 S C 0.853 175.470 174.600 0.028 0.000 1.150 206 S CA -0.084 58.147 58.200 0.052 0.000 0.907 206 S CB 1.362 64.592 63.200 0.050 0.000 1.108 206 S HN 0.353 nan 8.310 nan 0.000 0.459 207 T N 0.520 115.083 114.554 0.015 0.000 3.023 207 T HA 0.113 4.463 4.350 -0.000 0.000 0.266 207 T C 0.889 175.589 174.700 0.000 0.000 1.093 207 T CA 0.858 62.960 62.100 0.004 0.000 1.129 207 T CB -0.498 68.371 68.868 0.002 0.000 0.899 207 T HN 0.879 nan 8.240 nan 0.000 0.491 208 S N 3.335 119.036 115.700 0.002 0.000 2.430 208 S HA 0.505 4.975 4.470 -0.000 0.000 0.289 208 S C -2.437 172.157 174.600 -0.009 0.000 1.143 208 S CA -1.606 56.591 58.200 -0.005 0.000 1.067 208 S CB 0.809 64.006 63.200 -0.005 0.000 0.964 208 S HN 0.270 nan 8.310 nan 0.000 0.485 209 P HA 0.186 nan 4.420 nan 0.000 0.268 209 P C -0.669 176.606 177.300 -0.042 0.000 1.208 209 P CA -0.329 62.751 63.100 -0.033 0.000 0.777 209 P CB 0.505 32.178 31.700 -0.045 0.000 0.875 210 I N 1.742 122.277 120.570 -0.057 0.000 2.297 210 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 210 I C 0.139 176.202 176.117 -0.089 0.000 1.033 210 I CA -0.876 60.385 61.300 -0.064 0.000 1.253 210 I CB 1.259 39.217 38.000 -0.069 0.000 1.396 210 I HN 0.004 nan 8.210 nan 0.000 0.476 211 V N 6.505 126.372 119.914 -0.078 0.000 2.427 211 V HA 0.434 4.554 4.120 -0.000 0.000 0.286 211 V C -0.103 175.940 176.094 -0.085 0.000 1.034 211 V CA -0.636 61.608 62.300 -0.093 0.000 0.893 211 V CB 1.671 33.449 31.823 -0.075 0.000 0.982 211 V HN 0.601 nan 8.190 nan 0.000 0.452 212 K N 2.936 123.271 120.400 -0.107 0.000 2.535 212 K HA 0.723 5.043 4.320 -0.000 0.000 0.250 212 K C -0.700 175.864 176.600 -0.061 0.000 0.948 212 K CA -0.113 56.125 56.287 -0.081 0.000 0.796 212 K CB 1.973 34.413 32.500 -0.101 0.000 1.216 212 K HN 0.993 nan 8.250 nan 0.000 0.432 213 S N 1.783 117.486 115.700 0.006 0.000 2.672 213 S HA 0.815 5.285 4.470 -0.000 0.000 0.271 213 S C -1.188 173.527 174.600 0.192 0.000 1.171 213 S CA -0.980 57.256 58.200 0.061 0.000 0.817 213 S CB 0.877 64.057 63.200 -0.034 0.000 1.150 213 S HN 0.551 nan 8.310 nan 0.000 0.478 214 F N -0.939 119.060 119.950 0.081 0.000 2.711 214 F HA 0.753 5.280 4.527 -0.000 0.000 0.313 214 F C -1.363 174.521 175.800 0.141 0.000 1.141 214 F CA -0.869 57.184 58.000 0.089 0.000 0.941 214 F CB 1.283 40.334 39.000 0.085 0.000 1.349 214 F HN 0.695 nan 8.300 nan 0.000 0.464 215 N N 1.104 119.972 118.700 0.281 0.000 2.296 215 N HA 0.347 5.087 4.740 -0.000 0.000 0.294 215 N C 0.279 175.979 175.510 0.316 0.000 1.033 215 N CA -0.565 52.581 53.050 0.160 0.000 0.839 215 N CB 2.535 41.068 38.487 0.077 0.000 1.395 215 N HN 0.826 nan 8.380 nan 0.000 0.479 216 R N 0.926 121.593 120.500 0.277 0.000 2.159 216 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 216 R C -0.052 176.341 176.300 0.156 0.000 1.131 216 R CA 1.020 57.275 56.100 0.258 0.000 0.982 216 R CB 0.078 30.448 30.300 0.117 0.000 0.868 216 R HN 0.543 nan 8.270 nan 0.000 0.453 217 D N 0.860 121.325 120.400 0.109 0.000 2.379 217 D HA -0.015 4.625 4.640 -0.000 0.000 0.243 217 D C 0.198 176.544 176.300 0.077 0.000 1.088 217 D CA 0.907 54.950 54.000 0.072 0.000 0.925 217 D CB 0.061 40.888 40.800 0.045 0.000 0.888 217 D HN 0.401 nan 8.370 nan 0.000 0.529 218 E N -1.200 119.065 120.200 0.108 0.000 2.447 218 E HA 0.369 4.718 4.350 -0.000 0.000 0.258 218 E C -0.246 176.404 176.600 0.083 0.000 0.916 218 E CA -0.889 55.563 56.400 0.088 0.000 0.846 218 E CB 1.312 31.069 29.700 0.095 0.000 1.517 218 E HN -0.056 nan 8.360 nan 0.000 0.418 219 C N 0.000 119.335 119.300 0.058 0.000 2.653 219 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 219 C CA 0.000 59.042 59.018 0.039 0.000 1.963 219 C CB 0.000 27.756 27.740 0.027 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568